FMODB ID: QN8JY
Calculation Name: 1QAS-B-Xray372
Preferred Name: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 1QAS
Chain ID: B
ChEMBL ID: CHEMBL1914273
UniProt ID: P10688
Base Structure: X-ray
Registration Date: 2023-09-26
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 512 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -10343083.002653 |
---|---|
FMO2-HF: Nuclear repulsion | 10139673.581141 |
FMO2-HF: Total energy | -203409.421512 |
FMO2-MP2: Total energy | -203998.80948 |
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(B:206:LYS)
Summations of interaction energy for
fragment #1(B:206:LYS)
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. |
-45.274 | -41.039 | 4.423 | -3.275 | -5.383 | -0.014 |
Interaction energy analysis for fragmet #1(B:206:LYS)
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 | B | 208 | LEU | 0 | 0.005 | 0.006 | 3.607 | 0.661 | 2.326 | 0.004 | -0.683 | -0.986 | 0.001 |
4 | B | 209 | THR | 0 | -0.071 | -0.035 | 2.267 | -6.952 | -4.794 | 4.417 | -2.572 | -4.003 | -0.015 |
5 | B | 210 | GLN | 0 | 0.001 | 0.015 | 3.709 | -1.344 | -0.932 | 0.002 | -0.020 | -0.394 | 0.000 |
6 | B | 211 | ARG | 1 | 0.836 | 0.882 | 5.755 | 29.927 | 29.927 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 212 | ALA | 0 | 0.078 | 0.050 | 9.184 | 0.770 | 0.770 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 213 | GLU | -1 | -0.745 | -0.846 | 12.146 | -22.612 | -22.612 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 214 | ILE | 0 | -0.053 | -0.020 | 9.862 | 0.911 | 0.911 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 215 | ASP | -1 | -0.798 | -0.886 | 9.551 | -25.587 | -25.587 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 216 | ARG | 1 | 0.900 | 0.947 | 12.407 | 15.548 | 15.548 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 217 | ALA | 0 | -0.028 | -0.026 | 15.199 | 0.881 | 0.881 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 218 | PHE | 0 | 0.018 | 0.004 | 13.179 | 0.500 | 0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 219 | GLU | -1 | -0.887 | -0.933 | 14.725 | -16.416 | -16.416 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 220 | GLU | -1 | -0.866 | -0.885 | 17.241 | -13.173 | -13.173 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 221 | ALA | 0 | -0.062 | -0.043 | 18.472 | 0.834 | 0.834 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 222 | ALA | 0 | -0.019 | -0.014 | 17.271 | 0.596 | 0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 223 | GLY | 0 | -0.026 | -0.009 | 19.278 | 0.750 | 0.750 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 224 | SER | 0 | -0.047 | -0.033 | 19.027 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 225 | ALA | 0 | -0.036 | -0.004 | 19.440 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 226 | GLU | -1 | -0.903 | -0.951 | 13.279 | -19.880 | -19.880 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 227 | THR | 0 | -0.057 | -0.045 | 14.389 | -1.139 | -1.139 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 228 | LEU | 0 | -0.016 | -0.006 | 16.410 | 1.039 | 1.039 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 229 | SER | 0 | 0.005 | -0.023 | 18.594 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 230 | VAL | 0 | 0.052 | 0.022 | 21.943 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 231 | GLU | -1 | -0.843 | -0.921 | 23.358 | -12.248 | -12.248 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 232 | ARG | 1 | 0.930 | 0.976 | 22.198 | 13.158 | 13.158 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 233 | LEU | 0 | 0.023 | 0.010 | 18.703 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 234 | VAL | 0 | -0.025 | -0.019 | 21.980 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 235 | THR | 0 | -0.021 | -0.014 | 25.112 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 236 | PHE | 0 | 0.014 | 0.011 | 18.201 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 237 | LEU | 0 | 0.025 | -0.005 | 20.559 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 238 | GLN | 0 | 0.049 | 0.047 | 23.858 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 239 | HIS | 0 | -0.048 | -0.040 | 26.480 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 240 | GLN | 0 | -0.055 | -0.035 | 21.782 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 241 | GLN | 0 | -0.083 | -0.049 | 18.947 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 242 | ARG | 1 | 0.885 | 0.969 | 23.547 | 11.058 | 11.058 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 243 | GLU | -1 | -0.739 | -0.837 | 22.652 | -13.506 | -13.506 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 244 | GLU | -1 | -0.910 | -0.935 | 26.633 | -10.970 | -10.970 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 245 | GLH | 0 | -0.054 | -0.055 | 25.504 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 246 | ALA | 0 | 0.037 | 0.026 | 26.736 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 247 | GLY | 0 | 0.025 | 0.013 | 28.243 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 248 | PRO | 0 | 0.056 | -0.004 | 26.522 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 249 | ALA | 0 | 0.036 | 0.034 | 25.605 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 250 | LEU | 0 | 0.014 | 0.024 | 22.483 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 251 | ALA | 0 | 0.008 | 0.006 | 21.974 | -0.690 | -0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 252 | LEU | 0 | -0.004 | -0.018 | 20.889 | -0.657 | -0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 253 | SER | 0 | -0.076 | -0.038 | 21.063 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 254 | LEU | 0 | -0.022 | -0.021 | 17.724 | -0.678 | -0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 255 | ILE | 0 | -0.007 | 0.014 | 16.420 | -1.248 | -1.248 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 256 | GLU | -1 | -0.876 | -0.928 | 16.075 | -17.385 | -17.385 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 257 | ARG | 1 | 0.803 | 0.894 | 15.922 | 15.757 | 15.757 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 258 | TYR | 0 | -0.046 | -0.081 | 12.195 | -1.083 | -1.083 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 259 | GLU | -1 | -0.763 | -0.839 | 11.162 | -27.459 | -27.459 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 260 | PRO | 0 | -0.001 | 0.004 | 7.708 | 0.725 | 0.725 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 261 | SER | 0 | -0.018 | 0.002 | 10.166 | 0.903 | 0.903 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 262 | GLU | -1 | -0.827 | -0.935 | 12.058 | -17.908 | -17.908 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 263 | THR | 0 | -0.015 | -0.012 | 15.108 | 0.816 | 0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 264 | ALA | 0 | 0.020 | 0.018 | 14.384 | 1.061 | 1.061 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 265 | LYS | 1 | 0.863 | 0.949 | 15.486 | 19.513 | 19.513 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 266 | ALA | 0 | -0.013 | -0.006 | 17.257 | 0.988 | 0.988 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 267 | GLN | 0 | -0.110 | -0.065 | 19.013 | 0.856 | 0.856 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 268 | ARG | 1 | 0.908 | 0.952 | 20.873 | 12.858 | 12.858 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 269 | GLN | 0 | -0.012 | 0.002 | 18.077 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 270 | MET | 0 | -0.030 | 0.012 | 14.351 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 271 | THR | 0 | 0.016 | -0.022 | 10.841 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 272 | LYS | 1 | 0.875 | 0.916 | 7.651 | 27.840 | 27.840 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 273 | ASP | -1 | -0.909 | -0.965 | 5.967 | -38.606 | -38.606 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 274 | GLY | 0 | 0.050 | 0.008 | 8.232 | -1.997 | -1.997 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 275 | PHE | 0 | -0.020 | 0.001 | 10.998 | 1.653 | 1.653 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 276 | LEU | 0 | -0.009 | -0.012 | 6.094 | 1.026 | 1.026 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 277 | MET | 0 | -0.021 | -0.009 | 5.266 | 0.981 | 0.981 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 278 | TYR | 0 | 0.046 | 0.032 | 9.356 | 1.658 | 1.658 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 279 | LEU | 0 | -0.015 | 0.007 | 12.326 | 1.399 | 1.399 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 280 | LEU | 0 | -0.062 | -0.013 | 7.324 | 0.777 | 0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 281 | SER | 0 | -0.015 | -0.008 | 11.230 | 0.838 | 0.838 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 282 | ALA | 0 | 0.002 | -0.012 | 13.133 | 0.913 | 0.913 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 283 | ASP | -1 | -0.792 | -0.873 | 16.424 | -15.796 | -15.796 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 284 | GLY | 0 | 0.022 | 0.023 | 15.352 | 0.848 | 0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 285 | ASN | 0 | -0.013 | 0.002 | 16.382 | 1.113 | 1.113 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 286 | ALA | 0 | 0.022 | 0.018 | 17.667 | 0.640 | 0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 287 | PHE | 0 | 0.006 | 0.014 | 20.595 | 0.797 | 0.797 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 288 | SER | 0 | 0.025 | -0.010 | 21.652 | -0.702 | -0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 289 | LEU | 0 | 0.034 | 0.008 | 19.571 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 290 | ALA | 0 | -0.013 | -0.006 | 22.650 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 291 | HIS | 0 | 0.023 | 0.000 | 25.888 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 292 | ARG | 1 | 0.870 | 0.963 | 18.683 | 15.404 | 15.404 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 293 | ARG | 1 | 0.915 | 0.964 | 25.505 | 10.543 | 10.543 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 294 | VAL | 0 | 0.000 | -0.005 | 28.224 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 295 | TYR | 0 | -0.092 | -0.061 | 30.487 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 296 | GLN | 0 | -0.004 | 0.013 | 33.125 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 297 | ASP | -1 | -0.800 | -0.882 | 36.128 | -7.530 | -7.530 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 298 | MET | 0 | 0.008 | 0.056 | 37.123 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 299 | ASP | -1 | -0.881 | -0.959 | 40.456 | -7.377 | -7.377 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 300 | GLN | 0 | -0.049 | -0.032 | 43.376 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 301 | PRO | 0 | 0.053 | 0.012 | 45.205 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 302 | LEU | 0 | 0.032 | 0.009 | 44.116 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 303 | SER | 0 | -0.076 | -0.054 | 44.556 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 304 | HIS | 0 | -0.038 | -0.025 | 44.387 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 305 | TYR | 0 | -0.041 | -0.060 | 38.982 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 306 | LEU | 0 | -0.051 | -0.016 | 37.572 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 307 | VAL | 0 | 0.012 | -0.022 | 38.390 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 308 | SER | 0 | 0.034 | 0.046 | 34.115 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 309 | SER | 0 | -0.027 | -0.058 | 37.051 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 310 | SER | 0 | 0.006 | 0.019 | 38.252 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 311 | HIS | 0 | -0.054 | -0.037 | 39.816 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 312 | ASN | 0 | 0.008 | -0.007 | 41.883 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 313 | THR | 0 | 0.013 | -0.013 | 39.032 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 314 | TYR | 0 | -0.042 | -0.053 | 40.180 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 315 | LEU | 0 | -0.022 | 0.000 | 41.701 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 316 | LEU | 0 | -0.015 | -0.013 | 35.914 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 317 | GLU | -1 | -0.934 | -0.969 | 37.469 | -8.401 | -8.401 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 318 | ASP | -1 | -0.770 | -0.845 | 39.755 | -7.210 | -7.210 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 319 | GLN | 0 | -0.002 | -0.023 | 42.869 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 320 | LEU | 0 | -0.035 | -0.017 | 46.079 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 321 | THR | 0 | -0.020 | -0.038 | 46.097 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 322 | GLY | 0 | 0.043 | 0.056 | 43.555 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 323 | PRO | 0 | -0.010 | -0.015 | 40.489 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 324 | SER | 0 | 0.043 | -0.009 | 42.351 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 325 | SER | 0 | -0.022 | -0.023 | 38.825 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 326 | THR | 0 | 0.063 | 0.026 | 40.179 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 327 | GLU | -1 | -0.858 | -0.908 | 34.931 | -9.330 | -9.330 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 328 | ALA | 0 | 0.016 | 0.015 | 35.382 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 329 | TYR | 0 | -0.003 | -0.039 | 36.720 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 330 | ILE | 0 | -0.023 | -0.009 | 32.821 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 331 | ARG | 1 | 0.881 | 0.919 | 30.372 | 9.628 | 9.628 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 332 | ALA | 0 | 0.029 | 0.014 | 31.959 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 333 | LEU | 0 | -0.048 | -0.009 | 33.916 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 334 | CYS | 0 | -0.067 | -0.038 | 29.253 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 335 | LYS | 1 | 0.847 | 0.935 | 28.073 | 10.633 | 10.633 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 336 | GLY | 0 | 0.069 | 0.029 | 30.295 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 337 | CYS | 0 | -0.105 | -0.012 | 32.359 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 338 | ARG | 1 | 0.779 | 0.879 | 35.589 | 8.844 | 8.844 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 339 | CYS | 0 | -0.059 | -0.013 | 38.639 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 340 | LEU | 0 | 0.081 | 0.031 | 38.508 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 341 | GLU | -1 | -0.792 | -0.866 | 42.289 | -6.919 | -6.919 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 342 | LEU | 0 | 0.035 | 0.028 | 44.784 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 343 | ASP | -1 | -0.804 | -0.858 | 47.446 | -6.453 | -6.453 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 344 | CYS | 0 | -0.075 | -0.040 | 50.337 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 345 | TRP | 0 | 0.057 | 0.009 | 52.322 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 346 | ASP | -1 | -0.807 | -0.891 | 55.377 | -5.432 | -5.432 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 347 | GLY | 0 | 0.031 | 0.020 | 55.751 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 348 | PRO | 0 | -0.014 | -0.027 | 55.753 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 349 | ASN | 0 | -0.029 | -0.023 | 57.565 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 350 | GLN | 0 | -0.001 | -0.007 | 59.186 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 351 | GLU | -1 | -0.761 | -0.849 | 53.418 | -6.035 | -6.035 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 352 | PRO | 0 | 0.000 | 0.011 | 53.629 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 353 | ILE | 0 | -0.039 | -0.024 | 51.276 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 354 | ILE | 0 | -0.027 | -0.019 | 46.682 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 355 | TYR | 0 | -0.016 | -0.010 | 48.126 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 356 | HIS | 0 | 0.022 | 0.022 | 48.120 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 357 | GLY | 0 | 0.000 | -0.002 | 50.038 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 358 | TYR | 0 | -0.044 | -0.035 | 53.848 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 359 | THR | 0 | -0.011 | 0.006 | 50.816 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 360 | PHE | 0 | -0.043 | -0.029 | 50.711 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 361 | THR | 0 | 0.058 | 0.039 | 46.541 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 362 | SER | 0 | -0.051 | -0.021 | 45.343 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 363 | LYS | 1 | 0.877 | 0.964 | 47.354 | 6.232 | 6.232 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 364 | ILE | 0 | -0.006 | 0.010 | 43.807 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 365 | LEU | 0 | 0.033 | 0.013 | 47.456 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 366 | PHE | 0 | 0.022 | 0.003 | 47.464 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 367 | CYS | 0 | -0.023 | -0.018 | 47.846 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 368 | ASP | -1 | -0.804 | -0.898 | 44.474 | -7.049 | -7.049 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 369 | VAL | 0 | -0.008 | -0.006 | 43.178 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 370 | LEU | 0 | 0.004 | 0.000 | 43.043 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 371 | ARG | 1 | 0.877 | 0.928 | 43.050 | 6.697 | 6.697 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 372 | ALA | 0 | 0.000 | 0.010 | 39.078 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 373 | ILE | 0 | 0.018 | -0.010 | 38.768 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 374 | ARG | 1 | 0.828 | 0.898 | 39.827 | 7.423 | 7.423 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 375 | ASP | -1 | -0.849 | -0.890 | 37.214 | -8.132 | -8.132 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 376 | TYR | 0 | -0.013 | -0.033 | 31.668 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 377 | ALA | 0 | 0.026 | 0.037 | 35.146 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 378 | PHE | 0 | -0.008 | -0.014 | 35.868 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 379 | LYS | 1 | 0.820 | 0.921 | 31.109 | 9.290 | 9.290 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 380 | ALA | 0 | 0.037 | 0.021 | 29.893 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 381 | SER | 0 | 0.015 | -0.002 | 30.833 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 382 | PRO | 0 | 0.001 | 0.015 | 33.440 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 383 | TYR | 0 | -0.016 | -0.033 | 35.306 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 384 | PRO | 0 | 0.019 | 0.022 | 38.499 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 385 | VAL | 0 | 0.019 | 0.026 | 39.429 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 386 | ILE | 0 | -0.022 | -0.019 | 41.554 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 387 | LEU | 0 | 0.015 | 0.007 | 43.061 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 388 | SER | 0 | -0.041 | -0.037 | 46.058 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 389 | LEU | 0 | -0.001 | -0.008 | 48.186 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 390 | GLU | -1 | -0.902 | -0.930 | 50.876 | -6.009 | -6.009 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 391 | ASN | 0 | -0.040 | -0.047 | 52.881 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 392 | HIS | 1 | 0.808 | 0.899 | 54.068 | 5.956 | 5.956 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 393 | CYS | 0 | -0.023 | 0.032 | 56.407 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 394 | SER | 0 | 0.018 | -0.005 | 58.885 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 395 | LEU | 0 | -0.040 | -0.034 | 61.412 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 396 | GLU | -1 | -0.831 | -0.912 | 62.889 | -5.072 | -5.072 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 397 | GLN | 0 | 0.094 | 0.049 | 58.026 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 398 | GLN | 0 | -0.020 | -0.020 | 57.773 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 399 | ARG | 1 | 0.814 | 0.903 | 57.980 | 4.914 | 4.914 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 400 | VAL | 0 | -0.012 | 0.005 | 55.681 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 401 | MET | 0 | -0.014 | 0.007 | 53.017 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 402 | ALA | 0 | 0.005 | -0.013 | 53.602 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 403 | ARG | 1 | 0.943 | 0.964 | 54.860 | 5.274 | 5.274 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 404 | HIS | 0 | 0.007 | -0.016 | 51.005 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 405 | LEU | 0 | -0.019 | 0.000 | 49.180 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 406 | ARG | 1 | 0.850 | 0.892 | 50.118 | 5.735 | 5.735 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 407 | ALA | 0 | -0.038 | -0.009 | 51.697 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 408 | ILE | 0 | -0.079 | -0.030 | 45.833 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 409 | LEU | 0 | -0.017 | -0.010 | 44.796 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 410 | GLY | 0 | 0.033 | 0.028 | 46.710 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 411 | PRO | 0 | 0.012 | -0.009 | 46.741 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 412 | ILE | 0 | 0.021 | 0.021 | 42.159 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 413 | LEU | 0 | -0.022 | -0.013 | 45.738 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 414 | LEU | 0 | -0.055 | -0.018 | 48.449 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 415 | ASP | -1 | -0.840 | -0.912 | 50.184 | -5.911 | -5.911 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 416 | GLN | 0 | 0.026 | 0.006 | 53.687 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 417 | PRO | 0 | -0.032 | -0.018 | 53.710 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 418 | LEU | 0 | 0.000 | -0.007 | 49.280 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 419 | ASP | -1 | -0.865 | -0.938 | 53.969 | -5.483 | -5.483 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 420 | GLY | 0 | -0.003 | 0.007 | 55.090 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 421 | VAL | 0 | -0.076 | -0.027 | 51.911 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 422 | THR | 0 | -0.020 | -0.018 | 55.037 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 423 | THR | 0 | 0.024 | 0.002 | 55.873 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 424 | SER | 0 | -0.063 | -0.035 | 52.232 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 425 | LEU | 0 | -0.021 | -0.001 | 49.009 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 426 | PRO | 0 | 0.032 | 0.026 | 48.487 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 427 | SER | 0 | 0.051 | 0.028 | 44.724 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 428 | PRO | 0 | -0.020 | -0.021 | 40.695 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 429 | GLU | -1 | -0.761 | -0.848 | 39.480 | -8.248 | -8.248 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 430 | GLN | 0 | -0.001 | -0.002 | 42.449 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 431 | LEU | 0 | -0.035 | -0.008 | 44.558 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 432 | LYS | 1 | 0.829 | 0.901 | 38.705 | 8.052 | 8.052 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 433 | GLY | 0 | -0.031 | -0.005 | 40.413 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 434 | LYS | 1 | 0.845 | 0.925 | 41.390 | 6.897 | 6.897 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 435 | ILE | 0 | -0.001 | 0.005 | 42.185 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 436 | LEU | 0 | 0.012 | 0.003 | 45.090 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 437 | LEU | 0 | 0.003 | 0.008 | 47.381 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 438 | LYS | 1 | 0.969 | 0.997 | 49.038 | 6.560 | 6.560 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 439 | GLY | 0 | 0.047 | 0.014 | 50.961 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 440 | LYS | 1 | 0.864 | 0.936 | 54.041 | 5.715 | 5.715 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 441 | LYS | 1 | 0.896 | 0.935 | 57.820 | 5.512 | 5.512 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 442 | LEU | 0 | -0.040 | -0.030 | 59.794 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 443 | GLY | 0 | -0.023 | -0.016 | 62.800 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 444 | GLY | 0 | -0.035 | -0.004 | 63.512 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 445 | LEU | 0 | 0.057 | 0.046 | 65.179 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 485 | LYS | 1 | 0.984 | 0.979 | 66.197 | 4.701 | 4.701 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 486 | LEU | 0 | -0.007 | 0.000 | 67.195 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 487 | LYS | 1 | 0.979 | 0.982 | 63.333 | 5.055 | 5.055 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 488 | LEU | 0 | -0.010 | 0.000 | 59.048 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 489 | VAL | 0 | 0.008 | 0.014 | 60.958 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 490 | PRO | 0 | 0.017 | -0.012 | 61.576 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 491 | GLU | -1 | -0.803 | -0.906 | 59.749 | -5.195 | -5.195 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 492 | LEU | 0 | 0.035 | 0.015 | 55.184 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 493 | SER | 0 | 0.024 | 0.016 | 57.054 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 494 | ASP | -1 | -0.941 | -0.967 | 58.548 | -5.287 | -5.287 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 495 | MET | 0 | -0.044 | -0.005 | 53.809 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 496 | ILE | 0 | -0.069 | -0.007 | 53.550 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 497 | ILE | 0 | -0.022 | 0.003 | 52.827 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 498 | TYR | 0 | 0.077 | 0.022 | 50.878 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 499 | CYS | 0 | -0.004 | 0.015 | 49.422 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 500 | LYS | 1 | 0.902 | 0.938 | 52.091 | 5.368 | 5.368 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 501 | SER | 0 | -0.031 | -0.007 | 53.983 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 502 | VAL | 0 | -0.035 | -0.022 | 55.308 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 503 | HIS | 0 | -0.019 | -0.014 | 56.486 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 504 | PHE | 0 | -0.011 | -0.006 | 56.031 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 505 | GLY | 0 | 0.016 | 0.010 | 58.082 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 506 | GLY | 0 | -0.005 | 0.007 | 59.525 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 507 | PHE | 0 | 0.027 | 0.001 | 53.848 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 508 | SER | 0 | -0.017 | -0.009 | 58.872 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 509 | SER | 0 | 0.054 | 0.033 | 60.053 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 510 | PRO | 0 | -0.038 | -0.043 | 61.836 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 511 | GLY | 0 | 0.054 | 0.016 | 65.145 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 512 | THR | 0 | -0.068 | -0.016 | 65.173 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 513 | SER | 0 | -0.057 | -0.011 | 61.326 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 514 | GLY | 0 | 0.113 | 0.022 | 60.539 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 515 | GLN | 0 | -0.120 | -0.039 | 53.969 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 516 | ALA | 0 | 0.064 | 0.033 | 57.738 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 517 | PHE | 0 | 0.071 | 0.017 | 53.581 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 518 | TYR | 0 | -0.019 | 0.003 | 53.157 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 519 | GLU | -1 | -0.858 | -0.914 | 54.786 | -5.431 | -5.431 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 520 | MET | 0 | -0.001 | 0.010 | 47.430 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 521 | ALA | 0 | 0.022 | 0.017 | 52.726 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 522 | SER | 0 | -0.039 | -0.024 | 50.574 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 523 | PHE | 0 | -0.055 | -0.036 | 49.945 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 524 | SER | 0 | 0.089 | 0.051 | 49.221 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 525 | GLU | -1 | -0.710 | -0.846 | 45.258 | -7.142 | -7.142 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 526 | SER | 0 | 0.028 | 0.007 | 47.635 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 527 | ARG | 1 | 0.917 | 0.967 | 50.568 | 5.883 | 5.883 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 528 | ALA | 0 | 0.042 | 0.026 | 48.248 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 529 | LEU | 0 | 0.043 | 0.014 | 45.726 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 530 | ARG | 1 | 0.822 | 0.885 | 49.648 | 5.650 | 5.650 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 531 | LEU | 0 | 0.004 | 0.001 | 52.729 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 532 | LEU | 0 | -0.020 | -0.005 | 46.906 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 533 | GLN | 0 | -0.020 | 0.001 | 51.108 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 534 | GLU | -1 | -0.848 | -0.894 | 52.923 | -5.531 | -5.531 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 535 | SER | 0 | -0.011 | -0.019 | 55.065 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 536 | GLY | 0 | 0.010 | 0.024 | 51.919 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 537 | ASN | 0 | 0.014 | -0.001 | 51.746 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 538 | GLY | 0 | 0.014 | 0.011 | 52.806 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 539 | PHE | 0 | -0.051 | -0.026 | 50.280 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 540 | VAL | 0 | 0.009 | 0.006 | 47.910 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 541 | ARG | 1 | 0.849 | 0.910 | 50.009 | 5.745 | 5.745 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 542 | HIS | 0 | 0.002 | 0.014 | 52.377 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 543 | ASN | 0 | -0.031 | -0.018 | 47.830 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 544 | VAL | 0 | 0.003 | 0.022 | 48.333 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 545 | SER | 0 | 0.027 | 0.022 | 49.678 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 546 | CYS | 0 | -0.066 | -0.012 | 51.771 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 547 | LEU | 0 | 0.028 | 0.014 | 45.925 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 548 | SER | 0 | -0.035 | -0.043 | 47.606 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 549 | ARG | 1 | 0.793 | 0.876 | 46.136 | 6.690 | 6.690 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 550 | ILE | 0 | -0.037 | -0.023 | 44.684 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 551 | TYR | 0 | 0.008 | 0.005 | 45.015 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 552 | PRO | 0 | 0.034 | 0.013 | 42.742 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 553 | ALA | 0 | -0.057 | -0.028 | 45.426 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 554 | GLY | 0 | 0.026 | 0.004 | 47.826 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 555 | TRP | 0 | -0.002 | -0.011 | 44.571 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 556 | ARG | 1 | 0.818 | 0.910 | 41.767 | 7.458 | 7.458 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 557 | THR | 0 | 0.048 | 0.002 | 45.109 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 558 | ASP | -1 | -0.804 | -0.874 | 42.102 | -7.556 | -7.556 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 559 | SER | 0 | -0.023 | -0.032 | 40.481 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 560 | SER | 0 | -0.051 | -0.010 | 39.470 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 561 | ASN | 0 | 0.010 | 0.001 | 35.965 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 562 | TYR | 0 | -0.019 | -0.022 | 39.482 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 563 | SER | 0 | 0.022 | -0.007 | 38.039 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 564 | PRO | 0 | 0.016 | 0.009 | 35.900 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 565 | VAL | 0 | 0.069 | 0.037 | 36.128 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 566 | GLU | -1 | -0.745 | -0.854 | 38.872 | -7.041 | -7.041 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 567 | MET | 0 | -0.060 | -0.016 | 42.003 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 568 | TRP | 0 | 0.056 | 0.022 | 34.245 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 569 | ASN | 0 | -0.020 | -0.015 | 40.682 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 570 | GLY | 0 | 0.028 | 0.003 | 42.978 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 571 | GLY | 0 | -0.038 | -0.008 | 44.551 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 572 | CYS | 0 | -0.041 | -0.021 | 44.396 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 573 | GLN | 0 | 0.075 | 0.040 | 42.390 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 574 | ILE | 0 | -0.009 | 0.009 | 41.588 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 575 | VAL | 0 | 0.016 | 0.014 | 40.285 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 576 | ALA | 0 | 0.008 | 0.021 | 40.211 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 577 | LEU | 0 | 0.015 | 0.011 | 36.262 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 578 | ASN | 0 | 0.033 | 0.010 | 38.850 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 579 | PHE | 0 | 0.033 | -0.010 | 33.203 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 580 | GLN | 0 | -0.013 | 0.008 | 33.805 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 581 | THR | 0 | -0.058 | -0.047 | 34.298 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 582 | PRO | 0 | -0.043 | -0.021 | 29.731 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 583 | GLY | 0 | 0.030 | 0.009 | 30.787 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 584 | PRO | 0 | 0.004 | -0.002 | 30.768 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 585 | GLU | -1 | -0.897 | -0.942 | 31.828 | -9.120 | -9.120 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 586 | MET | 0 | 0.009 | 0.009 | 31.584 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | B | 587 | ASP | -1 | -0.856 | -0.908 | 27.903 | -11.573 | -11.573 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | B | 588 | VAL | 0 | 0.028 | -0.004 | 29.163 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | B | 589 | TYR | 0 | -0.040 | -0.023 | 31.361 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | B | 590 | LEU | 0 | -0.021 | -0.041 | 28.573 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | B | 591 | GLY | 0 | 0.016 | 0.019 | 27.535 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | B | 592 | CYS | 0 | -0.024 | -0.017 | 28.560 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | B | 593 | PHE | 0 | -0.043 | -0.026 | 31.379 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | B | 594 | GLN | 0 | 0.025 | 0.035 | 24.127 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | B | 595 | ASP | -1 | -0.775 | -0.887 | 27.657 | -10.507 | -10.507 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | B | 596 | ASN | 0 | -0.041 | -0.063 | 29.617 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | B | 597 | GLY | 0 | -0.021 | -0.008 | 28.122 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | B | 598 | GLY | 0 | 0.025 | 0.030 | 28.785 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | B | 599 | CYS | 0 | -0.115 | -0.041 | 29.655 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | B | 600 | GLY | 0 | 0.051 | 0.028 | 33.007 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | B | 601 | TYR | 0 | -0.058 | -0.053 | 34.973 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | B | 602 | VAL | 0 | 0.045 | 0.027 | 33.670 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | B | 603 | LEU | 0 | -0.022 | -0.008 | 36.419 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | B | 604 | LYS | 1 | 0.835 | 0.930 | 38.481 | 7.052 | 7.052 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | B | 605 | PRO | 0 | 0.098 | 0.042 | 39.216 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | B | 606 | ALA | 0 | 0.035 | 0.012 | 41.295 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | B | 607 | PHE | 0 | -0.008 | 0.005 | 41.779 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | B | 608 | LEU | 0 | -0.012 | -0.012 | 42.599 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | B | 609 | ARG | 1 | 0.830 | 0.927 | 42.298 | 7.481 | 7.481 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | B | 610 | ASP | -1 | -0.808 | -0.903 | 47.184 | -6.106 | -6.106 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | B | 611 | PRO | 0 | -0.004 | -0.005 | 50.404 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | B | 612 | ASN | 0 | -0.024 | -0.019 | 53.584 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | B | 613 | THR | 0 | 0.008 | 0.031 | 49.160 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | B | 614 | THR | 0 | 0.004 | -0.009 | 52.334 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | B | 615 | PHE | 0 | -0.027 | -0.004 | 44.467 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | B | 616 | ASN | 0 | 0.048 | -0.007 | 49.269 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | B | 617 | SER | 0 | -0.009 | 0.002 | 44.722 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | B | 618 | ARG | 1 | 0.773 | 0.872 | 46.535 | 6.615 | 6.615 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | B | 619 | ALA | 0 | -0.055 | -0.029 | 48.980 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | B | 620 | LEU | 0 | -0.013 | 0.009 | 44.863 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | B | 621 | THR | 0 | 0.036 | 0.017 | 49.347 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | B | 622 | GLN | 0 | 0.050 | 0.019 | 48.311 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | B | 623 | GLY | 0 | 0.040 | 0.007 | 48.459 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | B | 624 | PRO | 0 | -0.039 | -0.023 | 45.793 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | B | 625 | TRP | 0 | -0.013 | -0.001 | 43.286 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | B | 626 | TRP | 0 | -0.050 | -0.022 | 42.612 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | B | 627 | ARG | 1 | 0.921 | 0.963 | 40.674 | 7.863 | 7.863 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | B | 628 | PRO | 0 | 0.012 | -0.002 | 39.767 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | B | 629 | GLU | -1 | -0.892 | -0.915 | 35.207 | -8.784 | -8.784 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | B | 630 | ARG | 1 | 0.818 | 0.902 | 34.734 | 8.496 | 8.496 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | B | 631 | LEU | 0 | -0.017 | 0.005 | 28.084 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | B | 632 | ARG | 1 | 0.837 | 0.907 | 29.283 | 9.733 | 9.733 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | B | 633 | VAL | 0 | 0.002 | -0.004 | 24.235 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | B | 634 | ARG | 1 | 0.854 | 0.938 | 21.019 | 13.840 | 13.840 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | B | 635 | ILE | 0 | 0.016 | -0.005 | 20.852 | -0.707 | -0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | B | 636 | ILE | 0 | -0.017 | -0.008 | 17.209 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | B | 637 | SER | 0 | 0.015 | -0.018 | 13.876 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | B | 638 | GLY | 0 | 0.020 | 0.027 | 15.494 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | B | 639 | GLN | 0 | -0.007 | -0.002 | 10.133 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | B | 640 | GLN | 0 | -0.062 | -0.037 | 6.910 | -3.191 | -3.191 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | B | 641 | LEU | 0 | -0.001 | 0.019 | 11.675 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | B | 642 | PRO | 0 | -0.016 | -0.003 | 15.409 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | B | 643 | LYS | 1 | 0.969 | 0.977 | 14.384 | 20.614 | 20.614 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | B | 644 | VAL | 0 | 0.032 | 0.022 | 18.960 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | B | 645 | ASN | 0 | 0.013 | 0.004 | 22.467 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | B | 646 | LYS | 1 | 0.829 | 0.902 | 21.271 | 13.054 | 13.054 | 0.000 | 0.000 | 0.000 | 0.000 |
403 | B | 647 | ASN | 0 | -0.022 | -0.002 | 24.822 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
404 | B | 648 | LYS | 1 | 0.867 | 0.936 | 26.806 | 10.929 | 10.929 | 0.000 | 0.000 | 0.000 | 0.000 |
405 | B | 649 | ASN | 0 | 0.033 | 0.008 | 24.248 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
406 | B | 650 | SER | 0 | -0.067 | -0.035 | 21.881 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
407 | B | 651 | ILE | 0 | -0.025 | 0.004 | 18.319 | -0.988 | -0.988 | 0.000 | 0.000 | 0.000 | 0.000 |
408 | B | 652 | VAL | 0 | -0.015 | -0.022 | 19.501 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
409 | B | 653 | ASP | -1 | -0.721 | -0.845 | 20.496 | -13.231 | -13.231 | 0.000 | 0.000 | 0.000 | 0.000 |
410 | B | 654 | PRO | 0 | -0.014 | 0.004 | 19.137 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
411 | B | 655 | LYS | 1 | 0.846 | 0.937 | 22.435 | 11.295 | 11.295 | 0.000 | 0.000 | 0.000 | 0.000 |
412 | B | 656 | VAL | 0 | 0.019 | -0.003 | 21.115 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
413 | B | 657 | ILE | 0 | -0.070 | -0.047 | 24.227 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
414 | B | 658 | VAL | 0 | 0.004 | -0.003 | 25.334 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
415 | B | 659 | GLU | -1 | -0.817 | -0.902 | 27.886 | -9.812 | -9.812 | 0.000 | 0.000 | 0.000 | 0.000 |
416 | B | 660 | ILE | 0 | -0.020 | 0.009 | 30.360 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
417 | B | 661 | HIS | 0 | -0.026 | -0.030 | 31.763 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
418 | B | 662 | GLY | 0 | 0.093 | 0.030 | 34.860 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
419 | B | 663 | VAL | 0 | -0.016 | 0.013 | 37.694 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
420 | B | 664 | GLY | 0 | 0.013 | -0.003 | 40.686 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
421 | B | 665 | ARG | 1 | 0.904 | 0.950 | 41.995 | 7.094 | 7.094 | 0.000 | 0.000 | 0.000 | 0.000 |
422 | B | 666 | ASP | -1 | -0.705 | -0.838 | 37.511 | -8.139 | -8.139 | 0.000 | 0.000 | 0.000 | 0.000 |
423 | B | 667 | THR | 0 | -0.068 | -0.007 | 37.020 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
424 | B | 668 | GLY | 0 | 0.026 | 0.012 | 35.920 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
425 | B | 669 | SER | 0 | -0.036 | -0.024 | 32.282 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
426 | B | 670 | ARG | 1 | 0.877 | 0.945 | 30.351 | 9.562 | 9.562 | 0.000 | 0.000 | 0.000 | 0.000 |
427 | B | 671 | GLN | 0 | 0.042 | 0.026 | 28.558 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
428 | B | 672 | THR | 0 | 0.002 | 0.010 | 24.209 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
429 | B | 673 | ALA | 0 | 0.001 | 0.000 | 26.092 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
430 | B | 674 | VAL | 0 | 0.014 | -0.003 | 25.095 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
431 | B | 675 | ILE | 0 | -0.058 | -0.016 | 18.988 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
432 | B | 676 | THR | 0 | 0.006 | -0.007 | 22.325 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
433 | B | 677 | ASN | 0 | -0.099 | -0.071 | 20.296 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
434 | B | 678 | ASN | 0 | -0.004 | -0.011 | 14.405 | -1.313 | -1.313 | 0.000 | 0.000 | 0.000 | 0.000 |
435 | B | 679 | GLY | 0 | 0.081 | 0.044 | 16.396 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
436 | B | 680 | PHE | 0 | -0.057 | -0.038 | 6.568 | -0.743 | -0.743 | 0.000 | 0.000 | 0.000 | 0.000 |
437 | B | 681 | ASN | 0 | 0.048 | 0.011 | 10.718 | -1.452 | -1.452 | 0.000 | 0.000 | 0.000 | 0.000 |
438 | B | 682 | PRO | 0 | -0.006 | 0.041 | 12.775 | 0.739 | 0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
439 | B | 683 | ARG | 1 | 0.930 | 0.933 | 16.055 | 14.775 | 14.775 | 0.000 | 0.000 | 0.000 | 0.000 |
440 | B | 684 | TRP | 0 | -0.032 | -0.014 | 17.816 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
441 | B | 685 | ASP | -1 | -0.848 | -0.912 | 19.646 | -14.701 | -14.701 | 0.000 | 0.000 | 0.000 | 0.000 |
442 | B | 686 | MET | 0 | -0.029 | -0.003 | 22.081 | 0.681 | 0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
443 | B | 687 | GLU | -1 | -0.899 | -0.964 | 25.342 | -11.468 | -11.468 | 0.000 | 0.000 | 0.000 | 0.000 |
444 | B | 688 | PHE | 0 | -0.047 | -0.020 | 26.407 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
445 | B | 689 | GLU | -1 | -0.734 | -0.876 | 30.008 | -9.171 | -9.171 | 0.000 | 0.000 | 0.000 | 0.000 |
446 | B | 690 | PHE | 0 | -0.050 | -0.017 | 29.530 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
447 | B | 691 | GLU | -1 | -0.928 | -0.974 | 34.526 | -7.997 | -7.997 | 0.000 | 0.000 | 0.000 | 0.000 |
448 | B | 692 | VAL | 0 | -0.027 | -0.004 | 34.466 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
449 | B | 693 | THR | 0 | -0.003 | -0.027 | 37.577 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
450 | B | 694 | VAL | 0 | -0.055 | -0.037 | 40.026 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
451 | B | 695 | PRO | 0 | 0.070 | 0.023 | 35.477 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
452 | B | 696 | ASP | -1 | -0.896 | -0.947 | 35.536 | -8.577 | -8.577 | 0.000 | 0.000 | 0.000 | 0.000 |
453 | B | 697 | LEU | 0 | -0.082 | -0.037 | 37.333 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
454 | B | 698 | ALA | 0 | -0.017 | -0.004 | 34.589 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
455 | B | 699 | LEU | 0 | -0.021 | -0.012 | 30.637 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
456 | B | 700 | VAL | 0 | 0.002 | 0.007 | 27.026 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
457 | B | 701 | ARG | 1 | 0.772 | 0.871 | 26.739 | 10.587 | 10.587 | 0.000 | 0.000 | 0.000 | 0.000 |
458 | B | 702 | PHE | 0 | 0.015 | 0.007 | 22.494 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
459 | B | 703 | MET | 0 | -0.035 | -0.029 | 24.045 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
460 | B | 704 | VAL | 0 | 0.031 | 0.032 | 19.725 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
461 | B | 705 | GLU | -1 | -0.759 | -0.873 | 23.028 | -10.576 | -10.576 | 0.000 | 0.000 | 0.000 | 0.000 |
462 | B | 706 | ASP | -1 | -0.775 | -0.905 | 23.783 | -13.583 | -13.583 | 0.000 | 0.000 | 0.000 | 0.000 |
463 | B | 707 | TYR | 0 | -0.029 | -0.024 | 24.946 | 0.618 | 0.618 | 0.000 | 0.000 | 0.000 | 0.000 |
464 | B | 708 | ASP | -1 | -0.795 | -0.910 | 27.637 | -10.306 | -10.306 | 0.000 | 0.000 | 0.000 | 0.000 |
465 | B | 709 | SER | 0 | -0.026 | -0.007 | 30.462 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
466 | B | 710 | SER | 0 | -0.091 | -0.043 | 33.582 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
467 | B | 711 | SER | 0 | 0.047 | 0.011 | 32.471 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
468 | B | 712 | LYS | 1 | 0.767 | 0.900 | 30.837 | 10.142 | 10.142 | 0.000 | 0.000 | 0.000 | 0.000 |
469 | B | 713 | ASN | 0 | -0.007 | -0.024 | 28.484 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
470 | B | 714 | ASP | -1 | -0.784 | -0.869 | 25.993 | -10.925 | -10.925 | 0.000 | 0.000 | 0.000 | 0.000 |
471 | B | 715 | PHE | 0 | -0.045 | -0.027 | 23.995 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
472 | B | 716 | ILE | 0 | -0.006 | -0.007 | 19.428 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
473 | B | 717 | GLY | 0 | -0.010 | -0.022 | 20.473 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
474 | B | 718 | GLN | 0 | -0.024 | 0.002 | 21.555 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
475 | B | 719 | SER | 0 | 0.045 | 0.024 | 20.875 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
476 | B | 720 | THR | 0 | 0.006 | 0.004 | 23.156 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
477 | B | 721 | ILE | 0 | -0.026 | -0.014 | 22.230 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
478 | B | 722 | PRO | 0 | 0.065 | 0.039 | 26.719 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
479 | B | 723 | TRP | 0 | 0.086 | 0.038 | 29.159 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
480 | B | 724 | ASN | 0 | -0.019 | -0.025 | 29.891 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
481 | B | 725 | SER | 0 | -0.027 | -0.009 | 26.914 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
482 | B | 726 | LEU | 0 | -0.067 | -0.022 | 24.529 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
483 | B | 727 | LYS | 1 | 0.866 | 0.926 | 22.680 | 13.032 | 13.032 | 0.000 | 0.000 | 0.000 | 0.000 |
484 | B | 728 | GLN | 0 | 0.069 | 0.026 | 23.927 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
485 | B | 729 | GLY | 0 | 0.048 | 0.043 | 22.658 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
486 | B | 730 | TYR | 0 | -0.097 | -0.087 | 17.469 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
487 | B | 731 | ARG | 1 | 0.788 | 0.886 | 17.250 | 14.769 | 14.769 | 0.000 | 0.000 | 0.000 | 0.000 |
488 | B | 732 | HIS | 0 | 0.006 | 0.004 | 11.987 | -1.205 | -1.205 | 0.000 | 0.000 | 0.000 | 0.000 |
489 | B | 733 | VAL | 0 | 0.011 | 0.004 | 15.562 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
490 | B | 734 | HIS | 0 | 0.007 | -0.006 | 12.411 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
491 | B | 735 | LEU | 0 | -0.035 | -0.013 | 16.461 | 1.149 | 1.149 | 0.000 | 0.000 | 0.000 | 0.000 |
492 | B | 736 | LEU | 0 | -0.028 | -0.004 | 18.076 | -0.622 | -0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
493 | B | 737 | SER | 0 | -0.002 | -0.018 | 20.805 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
494 | B | 738 | LYS | 1 | 1.015 | 0.992 | 22.412 | 11.046 | 11.046 | 0.000 | 0.000 | 0.000 | 0.000 |
495 | B | 739 | ASN | 0 | -0.094 | -0.047 | 23.703 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
496 | B | 740 | GLY | 0 | 0.047 | 0.022 | 24.865 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
497 | B | 741 | ASP | -1 | -0.862 | -0.897 | 21.494 | -13.366 | -13.366 | 0.000 | 0.000 | 0.000 | 0.000 |
498 | B | 742 | GLN | 0 | -0.005 | -0.010 | 14.987 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
499 | B | 743 | HIS | 0 | -0.028 | -0.007 | 15.607 | -0.809 | -0.809 | 0.000 | 0.000 | 0.000 | 0.000 |
500 | B | 744 | PRO | 0 | -0.014 | -0.017 | 11.790 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
501 | B | 745 | SER | 0 | 0.008 | -0.014 | 9.079 | -1.350 | -1.350 | 0.000 | 0.000 | 0.000 | 0.000 |
502 | B | 746 | ALA | 0 | -0.045 | 0.014 | 10.929 | -0.842 | -0.842 | 0.000 | 0.000 | 0.000 | 0.000 |
503 | B | 747 | THR | 0 | -0.033 | -0.036 | 12.061 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
504 | B | 748 | LEU | 0 | 0.017 | 0.015 | 14.264 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
505 | B | 749 | PHE | 0 | -0.017 | -0.001 | 14.022 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
506 | B | 750 | VAL | 0 | -0.015 | -0.022 | 15.895 | 0.911 | 0.911 | 0.000 | 0.000 | 0.000 | 0.000 |
507 | B | 751 | LYS | 1 | 0.860 | 0.923 | 19.290 | 13.221 | 13.221 | 0.000 | 0.000 | 0.000 | 0.000 |
508 | B | 752 | ILE | 0 | -0.016 | 0.004 | 21.965 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
509 | B | 753 | SER | 0 | -0.028 | -0.012 | 24.903 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
510 | B | 754 | ILE | 0 | 0.061 | 0.030 | 28.276 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
511 | B | 755 | GLN | 0 | -0.113 | -0.051 | 31.367 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
512 | B | 756 | ASP | -1 | -0.885 | -0.936 | 34.550 | -8.441 | -8.441 | 0.000 | 0.000 | 0.000 | 0.000 |