FMODB ID: VRVV1
Calculation Name: 3inb-ABC-Xray371
Preferred Name:
Target Type:
Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose
ligand 3-letter code: NAG
PDB ID: 3INB
Chain ID: ABC
UniProt ID: P08362
Base Structure: X-ray
Registration Date: 2023-03-09
Reference:
Modeling method
Optimization | BaseStructure_original |
---|---|
Restraint | OptAll |
Protonation | BaseStructure_original |
Complement | MOE:Structure Preparation |
Water | All crystal waters in PDB. |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 541 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -11269525.609923 |
---|---|
FMO2-HF: Nuclear repulsion | 11052825.298686 |
FMO2-HF: Total energy | -216700.311237 |
FMO2-MP2: Total energy | -217317.569523 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy (frag 1-413 : frag 414-541)
"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. |
-237.5623 | -178.2983 | 129.8909 | -66.5656 | -122.5893 | -0.1265 |
Interactive mode: IFIE and PIEDA for fragment #1(B:184:SER)
Summations of interaction energy for
fragment #1(B:184: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. |
-128.766 | -118.32 | 3.219 | -6.236 | -7.428 | -0.04 |
Interaction energy analysis for fragmet #1(B:184: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 | B | 186 | GLY | 0 | 0.102 | 0.030 | 3.798 | 0.142 | 1.255 | -0.021 | -0.435 | -0.657 | -0.002 |
326 | B | 518 | PRO | 0 | -0.013 | -0.019 | 4.530 | -0.787 | -0.737 | -0.001 | -0.014 | -0.034 | 0.000 |
327 | B | 519 | GLY | 0 | -0.004 | -0.009 | 2.635 | -18.287 | -15.739 | 0.345 | -1.468 | -1.425 | -0.015 |
328 | B | 520 | GLN | 0 | -0.050 | -0.033 | 2.404 | -4.707 | -1.929 | 2.288 | -2.212 | -2.854 | -0.003 |
331 | B | 523 | GLN | 0 | -0.019 | -0.014 | 2.899 | -17.733 | -14.192 | 0.581 | -1.980 | -2.143 | -0.019 |
380 | B | 572 | THR | 0 | -0.032 | -0.018 | 3.259 | -3.669 | -3.253 | 0.027 | -0.127 | -0.315 | -0.001 |
4 | B | 187 | ASN | 0 | -0.038 | 0.011 | 6.629 | 3.330 | 3.330 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 188 | CYS | 0 | -0.074 | -0.024 | 10.469 | -0.587 | -0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 189 | SER | 0 | 0.033 | 0.007 | 13.566 | 0.904 | 0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 190 | GLY | 0 | -0.007 | 0.004 | 16.370 | 0.702 | 0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 191 | PRO | 0 | 0.013 | -0.008 | 17.848 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 192 | THR | 0 | -0.011 | -0.018 | 16.129 | -0.966 | -0.966 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 193 | THR | 0 | 0.053 | 0.025 | 17.369 | 1.005 | 1.005 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 194 | ILE | 0 | -0.025 | -0.001 | 13.158 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 195 | ARG | 1 | 0.961 | 0.987 | 15.018 | 18.729 | 18.729 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 196 | GLY | 0 | 0.025 | 0.010 | 15.214 | -1.189 | -1.189 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 197 | GLN | 0 | -0.008 | 0.011 | 15.369 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 198 | PHE | 0 | 0.052 | 0.020 | 16.690 | -0.803 | -0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 199 | SER | 0 | -0.034 | -0.026 | 18.413 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 200 | ASN | 0 | 0.013 | 0.008 | 20.340 | -0.587 | -0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 201 | MET | 0 | -0.003 | 0.017 | 20.259 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 202 | SER | 0 | 0.009 | -0.002 | 20.994 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 203 | LEU | 0 | -0.053 | -0.014 | 22.650 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 204 | SER | 0 | 0.022 | -0.006 | 22.605 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 205 | LEU | 0 | 0.008 | 0.007 | 24.637 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 206 | LEU | 0 | 0.012 | 0.007 | 23.405 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 207 | ASP | -1 | -0.831 | -0.897 | 22.798 | -13.517 | -13.517 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 208 | LEU | 0 | -0.023 | -0.001 | 26.036 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 209 | TYR | 0 | -0.042 | -0.060 | 29.356 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 210 | LEU | 0 | 0.001 | 0.005 | 25.697 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 211 | GLY | 0 | -0.030 | -0.008 | 28.949 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 212 | ARG | 1 | 0.851 | 0.920 | 30.132 | 9.040 | 9.040 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 213 | GLY | 0 | -0.017 | 0.006 | 32.998 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 214 | TYR | 0 | -0.018 | -0.016 | 33.539 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 215 | ASN | 0 | -0.029 | -0.013 | 33.331 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 216 | VAL | 0 | 0.001 | -0.002 | 28.615 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 217 | SER | 0 | 0.028 | 0.016 | 30.402 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 218 | SER | 0 | 0.033 | 0.001 | 29.151 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 219 | ILE | 0 | -0.009 | 0.008 | 24.098 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 220 | VAL | 0 | 0.023 | 0.025 | 21.659 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 221 | THR | 0 | -0.046 | -0.038 | 19.042 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 222 | MET | 0 | 0.000 | 0.014 | 15.460 | -0.637 | -0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 223 | THR | 0 | -0.011 | -0.005 | 11.547 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 224 | SER | 0 | 0.018 | -0.002 | 11.225 | -1.076 | -1.076 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 225 | GLN | 0 | -0.032 | -0.024 | 10.170 | 1.077 | 1.077 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 226 | GLY | 0 | 0.017 | 0.021 | 10.852 | 0.781 | 0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 227 | MET | 0 | -0.075 | -0.017 | 12.066 | 1.542 | 1.542 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 228 | TYR | 0 | -0.005 | -0.041 | 14.868 | -1.360 | -1.360 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 229 | GLY | 0 | 0.024 | 0.004 | 17.503 | 0.682 | 0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 230 | GLY | 0 | 0.000 | -0.003 | 20.008 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 231 | THR | 0 | -0.043 | -0.018 | 22.710 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 232 | TYR | 0 | 0.020 | 0.008 | 26.147 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 233 | LEU | 0 | 0.010 | 0.015 | 28.630 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 234 | VAL | 0 | 0.012 | -0.009 | 31.905 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 235 | GLU | -1 | -0.848 | -0.912 | 34.356 | -7.950 | -7.950 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 236 | LYS | 1 | 0.807 | 0.877 | 36.333 | 8.524 | 8.524 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 237 | PRO | 0 | 0.016 | -0.004 | 39.513 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 238 | ASN | 0 | -0.018 | -0.002 | 42.672 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 239 | LEU | 0 | -0.018 | -0.009 | 42.155 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 240 | NME | 0 | 0.000 | 0.012 | 46.582 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 247 | ACE | 0 | 0.014 | -0.001 | 49.565 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 248 | GLN | 0 | -0.023 | -0.017 | 47.420 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 249 | LEU | 0 | -0.009 | 0.009 | 41.007 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 250 | SER | 0 | -0.010 | 0.007 | 42.538 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 251 | MET | 0 | 0.016 | 0.007 | 36.840 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 252 | TYR | 0 | -0.047 | -0.025 | 35.966 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 253 | ARG | 1 | 0.899 | 0.953 | 29.067 | 9.919 | 9.919 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 254 | VAL | 0 | -0.006 | -0.001 | 29.086 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 255 | PHE | 0 | -0.018 | -0.026 | 27.279 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 256 | GLU | -1 | -0.713 | -0.841 | 24.153 | -12.449 | -12.449 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 257 | VAL | 0 | 0.004 | -0.008 | 21.218 | -0.501 | -0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 258 | GLY | 0 | 0.057 | 0.021 | 20.542 | 0.638 | 0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 259 | VAL | 0 | -0.026 | -0.006 | 16.539 | -0.926 | -0.926 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 260 | ILE | 0 | -0.014 | -0.001 | 12.585 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 261 | ARG | 1 | 0.918 | 0.962 | 14.636 | 16.579 | 16.579 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 262 | ASN | 0 | 0.069 | 0.020 | 14.380 | 1.015 | 1.015 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 263 | PRO | 0 | -0.032 | -0.028 | 16.464 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 264 | GLY | 0 | 0.013 | 0.021 | 18.358 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 265 | LEU | 0 | -0.032 | -0.026 | 19.337 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 266 | GLY | 0 | 0.005 | 0.007 | 17.103 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 267 | ALA | 0 | -0.036 | -0.027 | 15.513 | -0.724 | -0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 268 | PRO | 0 | -0.030 | -0.012 | 12.659 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 269 | VAL | 0 | -0.020 | -0.008 | 15.394 | 0.934 | 0.934 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 270 | PHE | 0 | 0.028 | 0.021 | 15.386 | -0.788 | -0.788 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 271 | HIS | 0 | -0.023 | -0.019 | 19.260 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 272 | MET | 0 | 0.031 | 0.038 | 21.700 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 273 | THR | 0 | -0.117 | -0.084 | 22.666 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 274 | ASN | 0 | -0.057 | -0.040 | 25.111 | 0.796 | 0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 275 | TYR | 0 | 0.014 | -0.004 | 26.314 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 276 | LEU | 0 | 0.004 | 0.016 | 28.849 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 277 | GLU | -1 | -0.788 | -0.865 | 31.554 | -9.417 | -9.417 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 278 | GLN | 0 | -0.032 | -0.035 | 34.031 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 279 | PRO | 0 | -0.006 | -0.018 | 36.521 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 280 | VAL | 0 | 0.015 | 0.009 | 36.340 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 281 | SER | 0 | -0.060 | -0.019 | 39.499 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 282 | ASN | 0 | -0.008 | -0.007 | 39.493 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 283 | ASP | -1 | -0.870 | -0.937 | 36.210 | -8.285 | -8.285 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 284 | LEU | 0 | 0.048 | 0.026 | 36.599 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 285 | SER | 0 | -0.031 | 0.000 | 33.799 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 286 | ASN | 0 | -0.013 | 0.007 | 29.241 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 287 | CYS | 0 | -0.084 | -0.033 | 27.834 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 288 | MET | 0 | 0.023 | 0.027 | 24.490 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 289 | VAL | 0 | 0.012 | 0.009 | 20.867 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 290 | ALA | 0 | 0.008 | 0.017 | 19.311 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 291 | LEU | 0 | 0.039 | 0.021 | 15.952 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 292 | GLY | 0 | 0.030 | 0.018 | 16.254 | -0.577 | -0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 293 | GLU | -1 | -0.867 | -0.953 | 17.083 | -13.505 | -13.505 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 294 | LEU | 0 | -0.013 | -0.010 | 17.587 | 0.718 | 0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 295 | LYS | 1 | 0.910 | 0.964 | 19.491 | 14.320 | 14.320 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 296 | LEU | 0 | 0.039 | 0.031 | 20.443 | -0.784 | -0.784 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 297 | ALA | 0 | -0.021 | -0.004 | 22.400 | 0.640 | 0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 298 | ALA | 0 | 0.004 | -0.011 | 23.594 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 299 | LEU | 0 | -0.014 | 0.003 | 26.194 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 301 | HIS | 0 | 0.006 | 0.003 | 31.293 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 302 | GLY | 0 | 0.001 | 0.002 | 34.244 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 303 | GLU | -1 | -0.883 | -0.940 | 36.621 | -7.693 | -7.693 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 304 | ASP | -1 | -0.894 | -0.969 | 32.661 | -9.093 | -9.093 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 305 | SER | 0 | -0.019 | -0.002 | 33.604 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 306 | ILE | 0 | 0.027 | 0.026 | 34.837 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 307 | THR | 0 | -0.017 | -0.019 | 36.982 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 308 | ILE | 0 | -0.007 | -0.002 | 35.331 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 309 | PRO | 0 | -0.019 | -0.003 | 39.846 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 310 | TYR | 0 | 0.067 | 0.008 | 42.268 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 311 | GLN | 0 | -0.023 | -0.002 | 45.064 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 312 | GLY | 0 | -0.017 | 0.003 | 47.055 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 313 | SER | 0 | -0.022 | -0.018 | 46.516 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 314 | GLY | 0 | 0.035 | 0.017 | 47.327 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 315 | LYS | 1 | 0.892 | 0.953 | 43.785 | 7.025 | 7.025 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 316 | GLY | 0 | 0.059 | 0.039 | 41.887 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 317 | VAL | 0 | -0.020 | -0.009 | 37.378 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 318 | SER | 0 | -0.035 | -0.043 | 36.970 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 319 | PHE | 0 | 0.064 | 0.047 | 30.496 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 320 | GLN | 0 | 0.006 | 0.018 | 33.517 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 321 | LEU | 0 | 0.000 | 0.004 | 28.253 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 322 | VAL | 0 | 0.008 | 0.001 | 28.585 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 323 | LYS | 1 | 0.894 | 0.946 | 26.797 | 10.578 | 10.578 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 324 | LEU | 0 | -0.006 | 0.012 | 25.909 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 325 | GLY | 0 | 0.032 | 0.014 | 24.404 | -0.619 | -0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 326 | VAL | 0 | 0.004 | -0.010 | 19.399 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 327 | TRP | 0 | -0.018 | -0.004 | 20.539 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 328 | LYS | 1 | 0.936 | 0.981 | 25.581 | 9.857 | 9.857 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 329 | SER | 0 | -0.021 | -0.010 | 29.079 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 330 | PRO | 0 | -0.013 | -0.019 | 31.250 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 331 | ALA | 0 | -0.001 | 0.013 | 29.425 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 332 | ASP | -1 | -0.789 | -0.894 | 28.581 | -11.133 | -11.133 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 333 | MET | 0 | -0.058 | -0.022 | 30.731 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 334 | GLN | 0 | 0.021 | -0.002 | 31.534 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 335 | SER | 0 | -0.014 | -0.003 | 33.701 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 336 | TRP | 0 | -0.001 | 0.007 | 34.845 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 337 | VAL | 0 | 0.002 | 0.003 | 32.827 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 338 | PRO | 0 | 0.006 | 0.004 | 35.728 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 339 | LEU | 0 | 0.004 | 0.005 | 32.290 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 340 | SER | 0 | -0.076 | -0.051 | 34.354 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 341 | THR | 0 | 0.020 | 0.004 | 35.421 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 342 | ASP | -1 | -0.902 | -0.964 | 38.242 | -7.383 | -7.383 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 343 | ASP | -1 | -0.857 | -0.893 | 34.232 | -8.975 | -8.975 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 344 | PRO | 0 | -0.059 | -0.027 | 37.477 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 345 | VAL | 0 | -0.084 | -0.055 | 37.270 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 346 | ILE | 0 | -0.031 | -0.018 | 32.481 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 347 | ASP | -1 | -0.909 | -0.938 | 36.410 | -7.435 | -7.435 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 348 | ARG | 1 | 0.907 | 0.935 | 36.485 | 7.806 | 7.806 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 349 | LEU | 0 | -0.008 | 0.004 | 30.475 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 350 | TYR | 0 | 0.001 | -0.005 | 31.410 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 351 | LEU | 0 | -0.055 | -0.037 | 28.852 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 352 | SER | 0 | 0.040 | -0.006 | 26.979 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 353 | SER | 0 | -0.002 | 0.009 | 23.012 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 354 | HIS | 0 | 0.034 | 0.024 | 22.036 | -0.595 | -0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 355 | ARG | 1 | 0.832 | 0.922 | 16.885 | 15.481 | 15.481 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 356 | GLY | 0 | 0.059 | 0.010 | 18.988 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 357 | VAL | 0 | -0.067 | -0.040 | 14.765 | -0.822 | -0.822 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 358 | ILE | 0 | -0.037 | -0.018 | 17.755 | 0.946 | 0.946 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 359 | ALA | 0 | -0.069 | -0.058 | 17.152 | -1.188 | -1.188 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 360 | ASP | -1 | -0.881 | -0.923 | 19.292 | -14.143 | -14.143 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 361 | ASN | 0 | -0.078 | -0.043 | 22.286 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 362 | GLN | 0 | 0.003 | -0.001 | 23.010 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 363 | ALA | 0 | -0.001 | 0.009 | 21.980 | -0.699 | -0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 364 | LYS | 1 | 0.878 | 0.943 | 20.595 | 13.627 | 13.627 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 365 | TRP | 0 | 0.023 | -0.005 | 20.781 | -0.523 | -0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 366 | ALA | 0 | 0.013 | 0.003 | 21.515 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 367 | VAL | 0 | 0.030 | 0.007 | 23.281 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 368 | PRO | 0 | 0.026 | 0.017 | 26.233 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 369 | THR | 0 | -0.007 | 0.000 | 28.810 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 370 | THR | 0 | 0.001 | 0.011 | 31.795 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 371 | ARG | 1 | 0.824 | 0.878 | 33.184 | 8.729 | 8.729 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 372 | THR | 0 | 0.018 | 0.001 | 37.131 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 373 | ASP | -1 | -0.769 | -0.873 | 37.575 | -8.055 | -8.055 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 374 | ASP | -1 | -0.809 | -0.907 | 36.938 | -7.860 | -7.860 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 375 | LYS | 1 | 0.882 | 0.944 | 38.124 | 7.253 | 7.253 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 376 | LEU | 0 | 0.012 | 0.003 | 40.905 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 377 | ARG | 1 | 0.903 | 0.949 | 35.516 | 8.468 | 8.468 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 378 | MET | 0 | 0.005 | 0.008 | 31.995 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 379 | GLU | -1 | -0.922 | -0.950 | 37.108 | -7.111 | -7.111 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 380 | THR | 0 | -0.022 | -0.022 | 39.847 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 381 | CYS | 0 | -0.056 | -0.026 | 30.792 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 382 | PHE | 0 | 0.035 | 0.012 | 35.574 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 383 | GLN | 0 | 0.042 | 0.029 | 36.878 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 384 | GLN | 0 | -0.012 | -0.016 | 38.305 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 385 | ALA | 0 | 0.035 | 0.016 | 33.544 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 386 | CYS | 0 | -0.156 | -0.063 | 35.415 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 387 | LYS | 1 | 0.942 | 0.968 | 37.798 | 7.213 | 7.213 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 388 | GLY | 0 | 0.029 | 0.023 | 36.243 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 389 | LYS | 1 | 0.919 | 0.947 | 34.669 | 8.151 | 8.151 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 390 | ILE | 0 | 0.020 | 0.010 | 31.697 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 391 | GLN | 0 | -0.051 | -0.039 | 35.087 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 392 | THR | 0 | 0.006 | 0.017 | 37.317 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 393 | LEU | 0 | 0.054 | 0.026 | 33.967 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 395 | GLU | -1 | -0.934 | -0.959 | 37.328 | -7.240 | -7.240 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 396 | ASN | 0 | -0.038 | -0.021 | 39.744 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 397 | PRO | 0 | -0.026 | -0.005 | 38.398 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 398 | GLU | -1 | -0.860 | -0.917 | 35.068 | -8.321 | -8.321 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 399 | TRP | 0 | -0.006 | -0.008 | 30.364 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 400 | ALA | 0 | -0.007 | -0.019 | 35.295 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 401 | PRO | 0 | 0.003 | 0.003 | 33.255 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 402 | LEU | 0 | 0.029 | 0.019 | 33.939 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 403 | LYS | 1 | 0.868 | 0.959 | 37.571 | 8.112 | 8.112 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 404 | ASP | -1 | -0.956 | -0.965 | 40.330 | -6.970 | -6.970 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 405 | ASN | 0 | -0.011 | 0.000 | 40.763 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 406 | ARG | 1 | 0.909 | 0.971 | 37.591 | 7.541 | 7.541 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 407 | ILE | 0 | -0.006 | -0.009 | 32.762 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 408 | PRO | 0 | -0.046 | -0.027 | 30.593 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 409 | SER | 0 | -0.064 | -0.035 | 30.223 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 410 | TYR | 0 | 0.002 | -0.050 | 23.535 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 411 | GLY | 0 | 0.026 | 0.020 | 27.284 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 412 | VAL | 0 | -0.051 | -0.040 | 23.682 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 413 | LEU | 0 | 0.017 | 0.022 | 25.751 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 414 | SER | 0 | -0.032 | -0.028 | 25.260 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 415 | VAL | 0 | 0.006 | 0.010 | 26.233 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 416 | ASP | -1 | -0.902 | -0.954 | 26.585 | -11.197 | -11.197 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 417 | LEU | 0 | 0.031 | 0.008 | 24.255 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 418 | SER | 0 | -0.060 | -0.023 | 28.362 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 419 | LEU | 0 | 0.004 | 0.013 | 30.889 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 420 | THR | 0 | -0.016 | -0.019 | 33.821 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 421 | VAL | 0 | 0.028 | 0.011 | 36.314 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 422 | GLU | -1 | -0.926 | -0.968 | 38.250 | -7.629 | -7.629 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 423 | LEU | 0 | -0.062 | -0.017 | 32.075 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 424 | LYS | 1 | 0.961 | 0.961 | 33.369 | 8.397 | 8.397 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 425 | ILE | 0 | -0.016 | -0.007 | 29.609 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 426 | LYS | 1 | 0.928 | 0.969 | 29.604 | 10.393 | 10.393 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 427 | ILE | 0 | 0.009 | 0.008 | 29.605 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 428 | ALA | 0 | 0.048 | 0.047 | 28.061 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 429 | SER | 0 | 0.041 | 0.019 | 28.869 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 430 | GLY | 0 | -0.011 | -0.018 | 29.383 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 431 | PHE | 0 | 0.011 | -0.006 | 28.922 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 432 | GLY | 0 | 0.053 | 0.024 | 26.665 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 433 | PRO | 0 | -0.053 | -0.015 | 23.558 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 434 | LEU | 0 | 0.034 | 0.060 | 26.700 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 435 | ILE | 0 | 0.006 | -0.003 | 26.644 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 436 | THR | 0 | -0.001 | -0.011 | 28.979 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 437 | HIS | 0 | 0.050 | 0.002 | 24.844 | 0.616 | 0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 438 | GLY | 0 | 0.023 | 0.012 | 28.075 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 439 | SER | 0 | 0.031 | 0.004 | 25.108 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 440 | GLY | 0 | -0.015 | -0.006 | 23.054 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 441 | MET | 0 | -0.052 | -0.023 | 21.277 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 442 | ASP | -1 | -0.776 | -0.867 | 16.699 | -15.922 | -15.922 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 443 | LEU | 0 | -0.044 | -0.018 | 16.851 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 444 | TYR | 0 | 0.000 | -0.008 | 11.047 | -0.983 | -0.983 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 445 | LYS | 1 | 0.926 | 0.963 | 11.424 | 20.554 | 20.554 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 446 | SER | 0 | 0.013 | 0.004 | 10.391 | -1.993 | -1.993 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 447 | ASN | 0 | -0.042 | -0.042 | 8.542 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 448 | HIS | 0 | -0.032 | 0.000 | 10.547 | 1.052 | 1.052 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 449 | ASN | 0 | -0.013 | -0.027 | 14.350 | 0.798 | 0.798 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 450 | ASN | 0 | -0.018 | -0.027 | 16.547 | 0.703 | 0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 451 | VAL | 0 | 0.071 | 0.063 | 15.573 | 0.703 | 0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 452 | TYR | 0 | -0.073 | -0.027 | 14.907 | -1.448 | -1.448 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 453 | TRP | 0 | 0.038 | 0.028 | 10.043 | 0.690 | 0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 454 | LEU | 0 | -0.011 | -0.003 | 14.835 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 455 | THR | 0 | -0.030 | -0.032 | 14.365 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 456 | ILE | 0 | 0.016 | 0.007 | 17.686 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 457 | PRO | 0 | -0.020 | 0.001 | 20.075 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 458 | PRO | 0 | 0.006 | 0.003 | 20.002 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 459 | MET | 0 | -0.001 | 0.023 | 23.178 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 460 | LYS | 1 | 0.889 | 0.943 | 26.565 | 9.773 | 9.773 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 461 | ASN | 0 | -0.005 | -0.027 | 26.445 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 462 | LEU | 0 | 0.060 | 0.041 | 28.079 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 463 | ALA | 0 | -0.013 | -0.003 | 26.758 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 464 | LEU | 0 | -0.033 | -0.005 | 19.452 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 465 | GLY | 0 | -0.010 | -0.004 | 20.117 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 466 | VAL | 0 | 0.029 | 0.013 | 20.105 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 467 | ILE | 0 | -0.030 | -0.018 | 13.719 | -0.679 | -0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 468 | ASN | 0 | 0.046 | 0.015 | 17.609 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 469 | THR | 0 | -0.015 | -0.006 | 16.199 | -0.835 | -0.835 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 470 | LEU | 0 | -0.026 | -0.004 | 18.280 | 0.815 | 0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 471 | GLU | -1 | -0.847 | -0.938 | 19.343 | -14.085 | -14.085 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 472 | TRP | 0 | 0.002 | -0.033 | 18.928 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 473 | ILE | 0 | -0.026 | -0.008 | 22.684 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 474 | PRO | 0 | 0.011 | 0.034 | 24.944 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 475 | ARG | 1 | 0.946 | 0.952 | 27.454 | 10.063 | 10.063 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 476 | PHE | 0 | -0.002 | 0.024 | 25.226 | -0.414 | -0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 477 | LYS | 1 | 0.991 | 0.991 | 25.157 | 11.865 | 11.865 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 478 | VAL | 0 | -0.001 | 0.012 | 21.963 | -0.556 | -0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 479 | SER | 0 | -0.004 | -0.004 | 21.621 | 0.679 | 0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 480 | PRO | 0 | 0.032 | 0.006 | 21.100 | -0.671 | -0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 481 | TYR | 0 | -0.054 | -0.018 | 13.711 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 482 | LEU | 0 | 0.025 | 0.006 | 14.892 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 483 | PHE | 0 | -0.033 | -0.015 | 16.278 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 484 | THR | 0 | -0.023 | -0.003 | 21.420 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 485 | VAL | 0 | -0.004 | 0.010 | 24.227 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 486 | PRO | 0 | 0.042 | 0.011 | 26.793 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 487 | ILE | 0 | -0.038 | -0.014 | 29.507 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 488 | LYS | 1 | 0.969 | 0.963 | 32.107 | 9.446 | 9.446 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 489 | GLU | -1 | -0.945 | -0.963 | 34.381 | -7.752 | -7.752 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 490 | ALA | 0 | -0.034 | -0.017 | 34.695 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 491 | GLY | 0 | -0.033 | -0.019 | 35.822 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 492 | GLU | -1 | -0.972 | -0.980 | 32.788 | -8.924 | -8.924 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 493 | ASP | -1 | -0.937 | -0.967 | 29.130 | -10.636 | -10.636 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 495 | HIS | 0 | 0.003 | 0.000 | 26.400 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 496 | ALA | 0 | 0.037 | 0.021 | 28.683 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 497 | PRO | 0 | 0.015 | 0.005 | 25.641 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 498 | THR | 0 | 0.013 | 0.004 | 24.669 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 499 | TYR | 0 | 0.000 | -0.017 | 26.675 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 500 | LEU | 0 | -0.030 | -0.017 | 26.114 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 501 | PRO | 0 | -0.030 | -0.015 | 30.393 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 502 | ALA | 0 | -0.012 | -0.003 | 32.858 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 503 | GLU | -1 | -0.821 | -0.916 | 29.989 | -10.072 | -10.072 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 504 | VAL | 0 | -0.046 | -0.014 | 34.480 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 505 | ASP | -1 | -0.835 | -0.919 | 35.385 | -8.599 | -8.599 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 506 | GLY | 0 | -0.104 | -0.047 | 36.452 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 507 | ASP | -1 | -0.834 | -0.912 | 30.964 | -10.109 | -10.109 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 508 | VAL | 0 | -0.071 | -0.022 | 31.255 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 509 | LYS | 1 | 0.799 | 0.896 | 26.102 | 10.725 | 10.725 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 510 | LEU | 0 | -0.057 | -0.039 | 25.400 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 511 | SER | 0 | 0.042 | 0.008 | 21.624 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 512 | SER | 0 | -0.052 | -0.022 | 17.697 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 513 | ASN | 0 | 0.041 | 0.020 | 16.585 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 514 | LEU | 0 | 0.022 | 0.015 | 13.782 | -0.668 | -0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 515 | VAL | 0 | -0.007 | 0.012 | 10.509 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 516 | ILE | 0 | 0.015 | 0.006 | 8.467 | -1.331 | -1.331 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 517 | LEU | 0 | -0.021 | -0.016 | 4.823 | -0.642 | -0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 521 | ASP | -1 | -0.869 | -0.925 | 5.665 | -28.064 | -28.064 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 522 | LEU | 0 | 0.000 | 0.011 | 5.948 | -5.124 | -5.124 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 524 | TYR | 0 | 0.007 | -0.001 | 6.892 | 0.766 | 0.766 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 525 | VAL | 0 | -0.037 | -0.014 | 9.120 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 526 | LEU | 0 | 0.034 | 0.031 | 11.324 | 0.642 | 0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 527 | ALA | 0 | 0.017 | -0.004 | 15.054 | -0.531 | -0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 528 | THR | 0 | 0.017 | 0.009 | 17.506 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 529 | TYR | 0 | -0.034 | -0.005 | 21.209 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 530 | ASP | -1 | -0.765 | -0.895 | 24.070 | -10.633 | -10.633 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 531 | THR | 0 | -0.043 | -0.024 | 26.272 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 532 | SER | 0 | 0.052 | 0.039 | 27.343 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 533 | ARG | 1 | 0.850 | 0.928 | 24.375 | 12.058 | 12.058 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 534 | VAL | 0 | -0.004 | -0.015 | 28.081 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | B | 535 | GLU | -1 | -0.932 | -0.954 | 28.858 | -9.819 | -9.819 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | B | 536 | HIS | 0 | 0.033 | 0.008 | 28.057 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | B | 537 | ALA | 0 | -0.022 | -0.008 | 23.564 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | B | 538 | VAL | 0 | 0.005 | 0.018 | 19.141 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | B | 539 | VAL | 0 | -0.040 | -0.027 | 18.118 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | B | 540 | TYR | 0 | 0.006 | -0.012 | 13.507 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | B | 541 | TYR | 0 | 0.043 | 0.013 | 14.352 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | B | 542 | VAL | 0 | -0.038 | -0.018 | 7.783 | -0.932 | -0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | B | 543 | TYR | 0 | 0.062 | 0.031 | 10.290 | 0.572 | 0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | B | 544 | SER | 0 | -0.089 | -0.068 | 6.224 | -2.981 | -2.981 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | B | 545 | PRO | 0 | 0.058 | 0.047 | 8.306 | -0.929 | -0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | B | 546 | GLY | 0 | 0.051 | 0.036 | 9.569 | -1.450 | -1.450 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | B | 547 | ARG | 1 | 0.780 | 0.883 | 8.471 | 24.997 | 24.997 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | B | 548 | SER | 0 | 0.112 | 0.040 | 10.151 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | B | 549 | PHE | 0 | -0.094 | -0.037 | 8.230 | 0.705 | 0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | B | 550 | SER | 0 | 0.086 | 0.035 | 13.000 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | B | 551 | TYR | 0 | -0.069 | -0.032 | 14.783 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | B | 552 | PHE | 0 | 0.052 | 0.032 | 16.378 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | B | 553 | TYR | 0 | -0.004 | -0.015 | 18.742 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | B | 554 | PRO | 0 | 0.052 | 0.018 | 20.595 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | B | 555 | PHE | 0 | -0.029 | -0.022 | 23.718 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | B | 556 | ARG | 1 | 0.999 | 1.019 | 26.308 | 9.789 | 9.789 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | B | 557 | LEU | 0 | -0.016 | -0.027 | 28.428 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | B | 558 | PRO | 0 | -0.031 | 0.006 | 30.371 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | B | 559 | ILE | 0 | 0.041 | -0.001 | 32.236 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | B | 560 | LYS | 1 | 0.835 | 0.908 | 34.143 | 8.494 | 8.494 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | B | 561 | GLY | 0 | 0.018 | 0.008 | 32.864 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | B | 562 | VAL | 0 | 0.046 | 0.049 | 33.884 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | B | 563 | PRO | 0 | -0.032 | -0.040 | 28.651 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | B | 564 | ILE | 0 | -0.031 | -0.006 | 30.085 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | B | 565 | GLU | -1 | -0.856 | -0.932 | 25.481 | -11.723 | -11.723 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | B | 566 | LEU | 0 | -0.072 | -0.031 | 20.910 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | B | 567 | GLN | 0 | -0.036 | -0.037 | 20.301 | -0.748 | -0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | B | 568 | VAL | 0 | -0.023 | -0.026 | 14.666 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | B | 569 | GLU | -1 | -0.794 | -0.867 | 14.296 | -17.237 | -17.237 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | B | 570 | CYS | 0 | -0.023 | -0.016 | 9.730 | -1.349 | -1.349 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | B | 571 | PHE | 0 | 0.017 | 0.002 | 7.984 | -1.040 | -1.040 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | B | 573 | TRP | 0 | 0.003 | 0.011 | 6.070 | -0.884 | -0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | B | 574 | ASP | -1 | -0.861 | -0.936 | 8.355 | -25.553 | -25.553 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | B | 575 | GLN | 0 | 0.010 | 0.008 | 5.859 | 0.936 | 0.936 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | B | 576 | LYS | 1 | 0.796 | 0.901 | 6.630 | 19.259 | 19.259 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | B | 577 | LEU | 0 | -0.066 | -0.030 | 6.576 | -4.230 | -4.230 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | B | 578 | TRP | 0 | 0.030 | 0.001 | 8.356 | 3.720 | 3.720 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | B | 580 | ARG | 1 | 0.891 | 0.945 | 13.598 | 15.915 | 15.915 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | B | 581 | HIS | 0 | -0.053 | -0.023 | 16.885 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | B | 582 | PHE | 0 | 0.053 | 0.004 | 19.270 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | B | 583 | CYS | 0 | 0.025 | 0.016 | 22.740 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | B | 584 | VAL | 0 | -0.009 | 0.003 | 25.131 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | B | 585 | LEU | 0 | -0.010 | -0.007 | 28.728 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | B | 586 | ALA | 0 | 0.033 | 0.022 | 31.729 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | B | 587 | ASP | -1 | -0.832 | -0.919 | 35.430 | -7.786 | -7.786 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | B | 588 | SER | 0 | -0.049 | -0.050 | 38.375 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | B | 589 | GLU | -1 | -0.909 | -0.917 | 40.614 | -7.045 | -7.045 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | B | 590 | SER | 0 | -0.040 | -0.030 | 42.536 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | B | 591 | GLY | 0 | -0.011 | 0.001 | 41.126 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | B | 592 | GLY | 0 | -0.004 | 0.011 | 39.368 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | B | 593 | HIS | 0 | 0.009 | -0.010 | 33.133 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | B | 594 | ILE | 0 | 0.020 | 0.010 | 31.382 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | B | 595 | THR | 0 | 0.014 | 0.007 | 27.008 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
403 | B | 596 | HIS | 0 | -0.008 | 0.009 | 24.186 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
404 | B | 597 | SER | 0 | 0.003 | -0.008 | 23.049 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
405 | B | 598 | GLY | 0 | -0.009 | 0.000 | 21.666 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
406 | B | 599 | MET | 0 | -0.008 | 0.008 | 15.516 | -0.578 | -0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
407 | B | 600 | VAL | 0 | -0.022 | 0.001 | 14.806 | 0.564 | 0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
408 | B | 601 | GLY | 0 | 0.081 | 0.022 | 12.422 | -1.155 | -1.155 | 0.000 | 0.000 | 0.000 | 0.000 |
409 | B | 602 | MET | 0 | -0.073 | -0.017 | 11.140 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
410 | B | 603 | GLY | 0 | -0.020 | -0.017 | 10.362 | -2.770 | -2.770 | 0.000 | 0.000 | 0.000 | 0.000 |
411 | B | 604 | VAL | 0 | 0.014 | -0.007 | 10.604 | 0.800 | 0.800 | 0.000 | 0.000 | 0.000 | 0.000 |
412 | B | 605 | SER | 0 | -0.034 | -0.008 | 13.369 | 0.716 | 0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
413 | B | 607 | NME | 0 | 0.048 | 0.049 | 18.194 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
414 | C | 1 | CYS | 1 | 0.715 | 0.877 | 37.435 | 7.234 | 7.234 | 0.000 | 0.000 | 0.000 | 0.000 |
415 | C | 2 | GLU | -1 | -0.807 | -0.912 | 42.055 | -7.070 | -7.070 | 0.000 | 0.000 | 0.000 | 0.000 |
416 | C | 3 | GLU | -1 | -0.819 | -0.937 | 38.718 | -7.930 | -7.930 | 0.000 | 0.000 | 0.000 | 0.000 |
417 | C | 4 | PRO | 0 | -0.040 | -0.013 | 36.604 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
418 | C | 5 | PRO | 0 | 0.005 | 0.002 | 35.675 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
419 | C | 6 | THR | 0 | -0.016 | -0.002 | 31.971 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
420 | C | 7 | PHE | 0 | 0.046 | 0.027 | 29.801 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
421 | C | 8 | GLU | -1 | -0.956 | -0.988 | 27.863 | -10.528 | -10.528 | 0.000 | 0.000 | 0.000 | 0.000 |
422 | C | 9 | ALA | 0 | 0.050 | 0.037 | 25.533 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
423 | C | 10 | MET | 0 | 0.020 | 0.004 | 24.917 | -0.549 | -0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
424 | C | 11 | GLU | -1 | -0.928 | -0.954 | 24.829 | -11.990 | -11.990 | 0.000 | 0.000 | 0.000 | 0.000 |
425 | C | 12 | LEU | 0 | 0.006 | 0.008 | 26.500 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
426 | C | 13 | ILE | 0 | -0.020 | -0.002 | 26.064 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
427 | C | 14 | GLY | 0 | -0.060 | -0.028 | 28.322 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
428 | C | 15 | LYS | 1 | 0.891 | 0.931 | 30.622 | 9.528 | 9.528 | 0.000 | 0.000 | 0.000 | 0.000 |
429 | C | 16 | PRO | 0 | 0.046 | 0.046 | 34.396 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
430 | C | 17 | LYS | 1 | 0.860 | 0.925 | 37.562 | 7.069 | 7.069 | 0.000 | 0.000 | 0.000 | 0.000 |
431 | C | 18 | PRO | 0 | -0.072 | -0.014 | 41.266 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
432 | C | 19 | TYR | 0 | 0.051 | 0.016 | 43.270 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
433 | C | 20 | TYR | 0 | -0.038 | -0.010 | 37.280 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
434 | C | 21 | GLU | -1 | -0.908 | -0.960 | 42.501 | -6.674 | -6.674 | 0.000 | 0.000 | 0.000 | 0.000 |
435 | C | 22 | ILE | 0 | -0.047 | -0.039 | 42.870 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
436 | C | 23 | GLY | 0 | -0.015 | 0.002 | 41.567 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
437 | C | 24 | GLU | -1 | -0.887 | -0.922 | 38.748 | -7.966 | -7.966 | 0.000 | 0.000 | 0.000 | 0.000 |
438 | C | 25 | ARG | 1 | 0.835 | 0.889 | 29.501 | 9.908 | 9.908 | 0.000 | 0.000 | 0.000 | 0.000 |
439 | C | 26 | VAL | 0 | -0.023 | -0.005 | 31.887 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
440 | C | 27 | ASP | -1 | -0.805 | -0.891 | 27.666 | -10.410 | -10.410 | 0.000 | 0.000 | 0.000 | 0.000 |
441 | C | 28 | TYR | 0 | 0.020 | -0.013 | 27.551 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
442 | C | 29 | LYS | 1 | 0.829 | 0.922 | 22.063 | 12.351 | 12.351 | 0.000 | 0.000 | 0.000 | 0.000 |
443 | C | 30 | CYS | 0 | -0.092 | -0.061 | 21.839 | -0.637 | -0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
444 | C | 31 | LYS | 1 | 0.900 | 0.978 | 21.649 | 10.577 | 10.577 | 0.000 | 0.000 | 0.000 | 0.000 |
445 | C | 32 | LYS | 1 | 0.933 | 0.950 | 18.565 | 14.338 | 14.338 | 0.000 | 0.000 | 0.000 | 0.000 |
446 | C | 33 | GLY | 0 | 0.028 | 0.016 | 17.652 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
447 | C | 34 | TYR | 0 | -0.004 | 0.008 | 18.636 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
448 | C | 35 | PHE | 0 | -0.039 | -0.011 | 14.449 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
449 | C | 36 | TYR | 0 | 0.000 | -0.008 | 17.653 | 0.574 | 0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
450 | C | 37 | ILE | 0 | -0.021 | 0.001 | 17.984 | -0.953 | -0.953 | 0.000 | 0.000 | 0.000 | 0.000 |
451 | C | 38 | PRO | 0 | -0.066 | -0.011 | 18.698 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
452 | C | 39 | PRO | 0 | 0.015 | -0.016 | 21.929 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
453 | C | 40 | LEU | 0 | 0.035 | 0.010 | 24.789 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
454 | C | 41 | ALA | 0 | 0.042 | 0.028 | 26.252 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
455 | C | 42 | THR | 0 | 0.031 | 0.020 | 24.496 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
456 | C | 43 | HIS | 0 | -0.044 | -0.028 | 27.481 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
457 | C | 44 | THR | 0 | 0.002 | 0.013 | 30.783 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
458 | C | 45 | ILE | 0 | 0.026 | -0.014 | 34.555 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
459 | C | 47 | ASP | -1 | -0.736 | -0.898 | 41.028 | -6.954 | -6.954 | 0.000 | 0.000 | 0.000 | 0.000 |
460 | C | 48 | ARG | 1 | 0.910 | 0.930 | 44.004 | 6.219 | 6.219 | 0.000 | 0.000 | 0.000 | 0.000 |
461 | C | 49 | ASN | 0 | -0.031 | 0.002 | 47.698 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
462 | C | 50 | HIS | 0 | -0.005 | -0.002 | 45.980 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
463 | C | 51 | THR | 0 | -0.091 | -0.039 | 43.805 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
464 | C | 52 | TRP | 0 | 0.015 | 0.024 | 38.726 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
465 | C | 53 | LEU | 0 | 0.033 | -0.005 | 37.866 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
466 | C | 54 | PRO | 0 | -0.073 | -0.069 | 35.206 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
467 | C | 55 | VAL | 0 | 0.022 | 0.059 | 31.585 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
468 | C | 56 | SER | 0 | 0.004 | 0.004 | 29.162 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
469 | C | 57 | ASP | -1 | -0.883 | -0.963 | 27.764 | -10.485 | -10.485 | 0.000 | 0.000 | 0.000 | 0.000 |
470 | C | 58 | ASP | -1 | -0.896 | -0.946 | 26.512 | -10.540 | -10.540 | 0.000 | 0.000 | 0.000 | 0.000 |
471 | C | 59 | ALA | 0 | 0.012 | 0.013 | 24.429 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
472 | C | 61 | TYR | 0 | -0.001 | -0.005 | 19.743 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
473 | C | 62 | ARG | 1 | 0.910 | 0.956 | 20.220 | 12.110 | 12.110 | 0.000 | 0.000 | 0.000 | 0.000 |
474 | C | 63 | GLU | -1 | -0.856 | -0.926 | 13.487 | -20.953 | -20.953 | 0.000 | 0.000 | 0.000 | 0.000 |
475 | C | 64 | THR | 0 | -0.026 | -0.029 | 15.326 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
476 | C | 65 | CYS | 0 | -0.056 | 0.017 | 14.811 | -1.712 | -1.712 | 0.000 | 0.000 | 0.000 | 0.000 |
477 | C | 66 | PRO | 0 | -0.022 | -0.021 | 12.647 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
478 | C | 67 | TYR | 0 | 0.039 | 0.015 | 13.967 | 0.635 | 0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
479 | C | 68 | ILE | 0 | -0.041 | -0.016 | 15.921 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
480 | C | 69 | ARG | 1 | 0.946 | 0.984 | 17.176 | 16.323 | 16.323 | 0.000 | 0.000 | 0.000 | 0.000 |
481 | C | 70 | ASP | -1 | -0.809 | -0.895 | 20.039 | -12.171 | -12.171 | 0.000 | 0.000 | 0.000 | 0.000 |
482 | C | 71 | PRO | 0 | 0.007 | 0.010 | 23.815 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
483 | C | 72 | LEU | 0 | -0.012 | -0.025 | 25.184 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
484 | C | 73 | ASN | 0 | -0.043 | -0.018 | 27.323 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
485 | C | 74 | GLY | 0 | 0.061 | 0.014 | 28.640 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
486 | C | 75 | GLN | 0 | -0.022 | 0.001 | 27.515 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
487 | C | 76 | ALA | 0 | -0.014 | -0.014 | 23.827 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
488 | C | 77 | VAL | 0 | 0.049 | 0.032 | 25.054 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
489 | C | 78 | PRO | 0 | 0.042 | 0.009 | 23.662 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
490 | C | 79 | ALA | 0 | 0.004 | 0.019 | 26.048 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
491 | C | 80 | ASN | 0 | -0.110 | -0.074 | 28.060 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
492 | C | 81 | GLY | 0 | 0.009 | 0.017 | 26.843 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
493 | C | 82 | THR | 0 | -0.021 | -0.036 | 23.036 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
494 | C | 83 | TYR | 0 | 0.020 | 0.010 | 18.212 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
495 | C | 84 | GLU | -1 | -0.846 | -0.906 | 19.358 | -13.330 | -13.330 | 0.000 | 0.000 | 0.000 | 0.000 |
496 | C | 85 | PHE | 0 | 0.078 | 0.009 | 20.806 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
497 | C | 86 | GLY | 0 | -0.041 | -0.016 | 21.919 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
498 | C | 87 | TYR | 0 | -0.020 | 0.003 | 24.360 | 0.782 | 0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
499 | C | 88 | GLN | 0 | 0.009 | -0.014 | 25.048 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
500 | C | 89 | MET | 0 | -0.045 | 0.007 | 21.508 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
501 | C | 90 | HIS | 0 | -0.017 | -0.013 | 25.493 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
502 | C | 91 | PHE | 0 | 0.014 | -0.012 | 23.294 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
503 | C | 92 | ILE | 0 | 0.024 | 0.026 | 29.054 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
504 | C | 93 | CYS | 0 | -0.010 | -0.009 | 28.567 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
505 | C | 94 | ASN | 0 | -0.028 | -0.014 | 31.460 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
506 | C | 95 | GLU | -1 | -0.900 | -0.957 | 34.885 | -7.412 | -7.412 | 0.000 | 0.000 | 0.000 | 0.000 |
507 | C | 96 | GLY | 0 | -0.012 | -0.005 | 38.431 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
508 | C | 97 | TYR | 0 | -0.080 | -0.049 | 34.104 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
509 | C | 98 | TYR | 0 | -0.034 | -0.012 | 35.695 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
510 | C | 99 | LEU | 0 | 0.039 | 0.020 | 30.485 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
511 | C | 100 | ILE | 0 | -0.042 | -0.014 | 31.256 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
512 | C | 101 | GLY | 0 | 0.004 | -0.008 | 29.035 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
513 | C | 102 | GLU | -1 | -0.943 | -0.973 | 27.342 | -11.023 | -11.023 | 0.000 | 0.000 | 0.000 | 0.000 |
514 | C | 103 | GLU | -1 | -0.937 | -0.976 | 28.455 | -9.343 | -9.343 | 0.000 | 0.000 | 0.000 | 0.000 |
515 | C | 104 | ILE | 0 | -0.037 | -0.024 | 28.541 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
516 | C | 105 | LEU | 0 | -0.023 | 0.017 | 22.397 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
517 | C | 106 | TYR | 0 | 0.036 | 0.009 | 24.821 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
518 | C | 108 | GLU | -1 | -0.848 | -0.937 | 20.559 | -12.284 | -12.284 | 0.000 | 0.000 | 0.000 | 0.000 |
519 | C | 109 | LEU | 0 | 0.036 | 0.025 | 19.103 | -0.926 | -0.926 | 0.000 | 0.000 | 0.000 | 0.000 |
520 | C | 110 | LYS | 1 | 0.895 | 0.946 | 18.973 | 13.567 | 13.567 | 0.000 | 0.000 | 0.000 | 0.000 |
521 | C | 111 | GLY | 0 | -0.028 | -0.019 | 17.862 | -0.830 | -0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
522 | C | 112 | SER | 0 | -0.076 | -0.069 | 15.153 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
523 | C | 113 | VAL | 0 | 0.039 | 0.045 | 11.592 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
524 | C | 114 | ALA | 0 | 0.030 | 0.012 | 14.428 | 1.170 | 1.170 | 0.000 | 0.000 | 0.000 | 0.000 |
525 | C | 115 | ILE | 0 | -0.043 | -0.009 | 14.794 | -0.845 | -0.845 | 0.000 | 0.000 | 0.000 | 0.000 |
526 | C | 116 | TRP | 0 | 0.041 | 0.013 | 16.791 | 0.841 | 0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
527 | C | 117 | SER | 0 | -0.001 | -0.013 | 19.637 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
528 | C | 118 | GLY | 0 | 0.032 | 0.012 | 21.828 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
529 | C | 119 | LYS | 1 | 0.865 | 0.934 | 17.820 | 15.985 | 15.985 | 0.000 | 0.000 | 0.000 | 0.000 |
530 | C | 120 | PRO | 0 | 0.039 | 0.021 | 20.705 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
531 | C | 121 | PRO | 0 | -0.026 | 0.007 | 23.739 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
532 | C | 122 | ILE | 0 | -0.041 | -0.021 | 26.183 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
533 | C | 124 | GLU | -1 | -0.870 | -0.916 | 31.303 | -9.644 | -9.644 | 0.000 | 0.000 | 0.000 | 0.000 |
534 | C | 125 | LYS | 1 | 0.867 | 0.934 | 33.822 | 8.487 | 8.487 | 0.000 | 0.000 | 0.000 | 0.000 |
535 | C | 126 | VAL | -1 | -0.932 | -0.960 | 37.008 | -7.731 | -7.731 | 0.000 | 0.000 | 0.000 | 0.000 |
536 | A | 4 | HOH | 0 | 0.006 | 0.002 | 33.008 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
537 | A | 618 | HOH | 0 | 0.020 | 0.008 | 20.962 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
538 | B | 5 | HOH | 0 | -0.016 | -0.008 | 20.441 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
539 | B | 7 | HOH | 0 | 0.001 | 0.000 | 36.984 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
540 | B | 8 | HOH | 0 | -0.014 | -0.015 | 31.444 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
541 | C | 127 | HOH | 0 | -0.049 | -0.034 | 21.293 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |