FMODB ID: 9G4Y2
Calculation Name: 5E9C-AB-Other332
Preferred Name: Heparanase
Target Type: SINGLE PROTEIN
Ligand Name: 2-deoxy-6-o-sulfo-2-(sulfoamino)-beta-d-glucopyranose
ligand 3-letter code: 5KV
PDB ID: 5E9C
Chain ID: AB
ChEMBL ID: CHEMBL3921
UniProt ID: Q9Y251
Base Structure: modeling from template(5E9C)
Registration Date: 2022-07-14
Reference: Shi, Jia, Riku Kanoya, Yurina Tani, Sodai Ishikawa, Rino Maeda, Sana Suzuki, Fumiya Kawanami, Naoko Miyagawa, Katsuhiko Takahashi, Teruaki Oku, Ami Yamamoto, Kaori Fukuzawa, Motowo Nakajima, Tatsuro Irimura, and Nobuaki Higashi. 2022. "Sulfated Hyaluronan Binds to Heparanase and Blocks Its Enzymatic and Cellular Actions in Carcinoma Cells" International Journal of Molecular Sciences 23, no. 9: 5055.
DOI: 10.3390/ijms23095055
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | Water(s) essential for molecular recognition. |
Procedure | Manual calculation |
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Manual |
Number of fragment | 686 |
LigandCharge | 5KV=-8 |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603 |
FMO2-HF: Electronic energy | -10918941.683344 |
---|---|
FMO2-HF: Nuclear repulsion | 10716624.406555 |
FMO2-HF: Total energy | -202317.276789 |
FMO2-MP2: Total energy | -202901.86053 |
5KV
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. |
-3122.9872 | -3122.1130 | 212.7961 | -78.4492 | -135.2211 | -0.8207 |
Interactive mode: IFIE and PIEDA for fragment #459(A:608:5KV)
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. |
-775.978 | -788.801 | 146.98 | -59.787 | -74.366 | 0.415 |
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2 | A | 160 | PHE | 0 | 0.109 | 0.061 | 3.079 | -2.024 | -1.664 | 0.022 | -0.063 | -0.319 | 0.000 |
66 | A | 224 | ASN | 0 | 0.003 | 0.014 | 2.494 | -13.589 | -11.796 | 1.416 | -1.320 | -1.889 | 0.016 |
67 | A | 225 | GLU | -1 | -0.771 | -0.870 | 2.385 | 124.547 | 128.710 | 9.609 | -4.917 | -8.854 | -0.044 |
68 | A | 226 | PRO | 0 | 0.075 | 0.047 | 5.701 | -1.366 | -1.312 | -0.001 | 0.000 | -0.053 | 0.000 |
69 | A | 227 | ASN | 0 | -0.051 | -0.047 | 3.961 | -8.861 | -8.565 | 0.000 | -0.068 | -0.228 | 0.000 |
70 | A | 228 | SER | 0 | -0.028 | -0.024 | 4.202 | -5.157 | -4.944 | -0.001 | -0.012 | -0.200 | 0.000 |
73 | A | 231 | LYS | 1 | 0.910 | 0.952 | 2.061 | -111.904 | -110.946 | 5.858 | -2.891 | -3.925 | 0.041 |
74 | A | 232 | LYS | 1 | 0.766 | 0.883 | 4.404 | -88.441 | -88.120 | -0.001 | -0.054 | -0.266 | 0.000 |
111 | A | 269 | GLY | 0 | 0.112 | 0.052 | 2.401 | -0.826 | -0.628 | 3.393 | -2.051 | -1.540 | 0.017 |
112 | A | 270 | GLN | 0 | -0.038 | -0.027 | 1.934 | -51.021 | -54.882 | 13.211 | -2.183 | -7.167 | 0.060 |
113 | A | 271 | PRO | 0 | 0.002 | 0.020 | 4.128 | 2.839 | 3.211 | 0.005 | -0.081 | -0.295 | 0.001 |
114 | A | 272 | ARG | 1 | 0.888 | 0.910 | 1.747 | -155.955 | -160.824 | 16.058 | -6.190 | -4.999 | 0.054 |
117 | A | 275 | THR | 0 | 0.061 | 0.048 | 4.494 | -8.654 | -8.542 | -0.001 | -0.012 | -0.098 | 0.000 |
138 | A | 296 | HIS | 1 | 0.822 | 0.897 | 1.857 | -126.194 | -125.848 | 6.599 | -3.237 | -3.708 | 0.042 |
139 | A | 297 | HIS | 0 | -0.018 | -0.013 | 3.556 | 5.044 | 5.843 | 0.030 | -0.228 | -0.601 | 0.001 |
140 | A | 298 | TYR | 0 | 0.001 | -0.002 | 2.337 | -24.667 | -20.056 | 1.966 | -2.095 | -4.483 | 0.004 |
141 | A | 299 | TYR | 0 | -0.047 | -0.044 | 5.288 | 6.911 | 7.033 | -0.001 | -0.002 | -0.119 | 0.000 |
145 | A | 303 | ARG | 1 | 0.942 | 0.951 | 3.984 | -53.875 | -53.641 | 0.000 | -0.018 | -0.216 | 0.000 |
185 | A | 343 | GLU | -1 | -0.784 | -0.874 | 2.844 | 114.371 | 115.096 | 2.468 | -0.869 | -2.323 | -0.007 |
190 | A | 348 | TYR | 0 | 0.024 | 0.009 | 2.246 | -7.498 | -2.631 | 8.230 | -4.008 | -9.089 | 0.023 |
191 | A | 349 | GLY | 0 | 0.008 | -0.013 | 2.789 | -9.510 | -7.513 | 0.140 | -0.866 | -1.270 | 0.009 |
192 | A | 350 | GLY | 0 | 0.006 | 0.007 | 3.469 | -3.869 | -3.579 | 0.001 | -0.035 | -0.255 | 0.000 |
193 | A | 351 | GLY | 0 | 0.008 | 0.006 | 5.368 | -1.798 | -1.720 | -0.001 | -0.001 | -0.077 | 0.000 |
225 | A | 383 | GLN | 0 | 0.039 | 0.058 | 4.220 | -7.174 | -6.969 | -0.001 | -0.022 | -0.182 | 0.000 |
233 | A | 391 | TYR | 0 | -0.028 | -0.020 | 3.631 | -2.640 | -2.439 | 0.000 | -0.010 | -0.191 | 0.000 |
445 | B | 96 | GLY | 0 | 0.111 | 0.074 | 4.009 | -2.665 | -2.473 | 0.003 | -0.058 | -0.138 | 0.000 |
446 | B | 97 | THR | 0 | -0.039 | -0.032 | 1.773 | -17.810 | -21.581 | 11.670 | -3.962 | -3.936 | 0.035 |
447 | B | 98 | LYS | 1 | 0.893 | 0.942 | 3.731 | -51.263 | -50.859 | 0.042 | -0.229 | -0.216 | 0.002 |
461 | A | 608 | 5KV | -2 | -1.754 | -1.799 | 4.536 | 77.363 | 77.569 | -0.001 | -0.011 | -0.194 | 0.000 |
462 | A | 608 | 5KV | -2 | -1.353 | -1.472 | 5.084 | 82.038 | 82.163 | -0.001 | -0.003 | -0.121 | 0.000 |
464 | A | 702 | HOH | 0 | -0.015 | -0.020 | 1.540 | -12.239 | -29.002 | 25.794 | -6.865 | -2.166 | 0.045 |
468 | A | 706 | HOH | 0 | 0.017 | -0.008 | 2.359 | -2.629 | -0.061 | 1.833 | -1.973 | -2.428 | -0.014 |
477 | A | 715 | HOH | 0 | -0.023 | -0.025 | 1.720 | -18.124 | -23.981 | 11.657 | -3.622 | -2.179 | 0.042 |
531 | A | 769 | HOH | 0 | -0.019 | -0.032 | 2.239 | -11.563 | -9.885 | 2.401 | -1.746 | -2.333 | 0.008 |
532 | A | 770 | HOH | 0 | -0.013 | -0.030 | 1.846 | -18.508 | -22.047 | 10.459 | -4.038 | -2.882 | 0.034 |
570 | A | 808 | HOH | 0 | -0.027 | -0.026 | 1.775 | -15.306 | -19.161 | 10.674 | -3.776 | -3.043 | 0.040 |
597 | A | 835 | HOH | 0 | 0.026 | 0.021 | 4.988 | -2.135 | -2.105 | 0.000 | -0.001 | -0.029 | 0.000 |
646 | A | 884 | HOH | 0 | -0.025 | -0.023 | 2.271 | -5.328 | -4.183 | 3.450 | -2.270 | -2.325 | 0.006 |
658 | B | 202 | HOH | 0 | -0.045 | -0.066 | 5.194 | -0.542 | -0.513 | 0.000 | 0.000 | -0.029 | 0.000 |
1 | A | 159 | LYS | 2 | 1.657 | 1.802 | 5.184 | -78.526 | -78.526 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 161 | LYS | 1 | 0.954 | 0.973 | 8.911 | -30.538 | -30.538 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 162 | ASN | 0 | 0.028 | 0.018 | 12.715 | 2.607 | 2.607 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 163 | SER | 0 | -0.030 | -0.005 | 14.051 | -1.516 | -1.516 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 164 | THR | 0 | 0.036 | 0.012 | 16.125 | 0.858 | 0.858 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 165 | TYR | 0 | 0.022 | 0.027 | 15.469 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 166 | SER | 0 | -0.023 | -0.023 | 18.696 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 167 | ARG | 1 | 0.867 | 0.917 | 21.422 | -18.985 | -18.985 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 168 | SER | 0 | 0.008 | 0.023 | 23.544 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 169 | SER | 0 | -0.014 | -0.008 | 18.563 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 170 | VAL | 0 | 0.032 | 0.014 | 19.188 | 0.940 | 0.940 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 171 | ASP | -1 | -0.758 | -0.845 | 20.613 | 21.515 | 21.515 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 172 | VAL | 0 | -0.038 | 0.012 | 20.276 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 173 | LEU | 0 | 0.025 | 0.026 | 15.575 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 174 | TYR | 0 | 0.037 | 0.017 | 19.403 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 175 | THR | 0 | -0.042 | -0.046 | 21.801 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 176 | PHE | 0 | 0.010 | 0.021 | 17.718 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 177 | ALA | 0 | 0.025 | 0.024 | 19.629 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 178 | ASN | 0 | 0.024 | 0.015 | 21.322 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 179 | CYS | 0 | -0.092 | -0.054 | 25.027 | -0.900 | -0.900 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 180 | SER | 0 | -0.026 | -0.036 | 22.180 | -0.725 | -0.725 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 181 | GLY | 0 | 0.012 | 0.021 | 24.142 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 182 | LEU | 0 | -0.012 | 0.011 | 18.371 | 0.489 | 0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 183 | ASP | -1 | -0.810 | -0.858 | 20.024 | 24.918 | 24.918 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 184 | LEU | 0 | 0.006 | -0.002 | 16.087 | 1.491 | 1.491 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 185 | ILE | 0 | -0.017 | 0.002 | 13.216 | -1.106 | -1.106 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 186 | PHE | 0 | 0.011 | 0.004 | 13.884 | 1.498 | 1.498 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 187 | GLY | 0 | 0.051 | 0.039 | 10.658 | -0.533 | -0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 188 | LEU | 0 | -0.012 | -0.003 | 11.737 | -0.702 | -0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 189 | ASN | 0 | 0.006 | 0.002 | 11.948 | 3.835 | 3.835 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 190 | ALA | 0 | 0.049 | 0.025 | 11.887 | -2.817 | -2.817 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 191 | LEU | 0 | 0.012 | 0.003 | 10.527 | -1.190 | -1.190 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 192 | LEU | 0 | -0.039 | 0.008 | 14.114 | -1.975 | -1.975 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 193 | ARG | 1 | 0.747 | 0.850 | 15.483 | -34.644 | -34.644 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 194 | THR | 0 | 0.008 | 0.017 | 19.804 | -0.982 | -0.982 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 195 | ALA | 0 | 0.027 | 0.000 | 23.118 | 0.715 | 0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 196 | ASP | -1 | -0.881 | -0.927 | 25.728 | 23.618 | 23.618 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 197 | LEU | 0 | -0.024 | -0.005 | 19.030 | 0.680 | 0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 198 | GLN | 0 | 0.035 | 0.030 | 20.445 | 1.942 | 1.942 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 199 | TRP | 0 | -0.020 | -0.009 | 16.552 | -0.627 | -0.627 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 200 | ASN | 0 | -0.011 | -0.008 | 19.684 | -1.682 | -1.682 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 201 | SER | 0 | 0.025 | 0.021 | 20.067 | 0.762 | 0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 202 | SER | 0 | 0.012 | 0.001 | 21.679 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 203 | ASN | 0 | 0.036 | 0.007 | 18.893 | 0.616 | 0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 204 | ALA | 0 | 0.031 | 0.012 | 18.541 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 205 | GLN | 0 | -0.020 | -0.015 | 20.171 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 206 | LEU | 0 | -0.013 | 0.002 | 23.282 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 207 | LEU | 0 | -0.002 | 0.008 | 17.955 | -0.523 | -0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 208 | LEU | 0 | 0.012 | 0.015 | 21.077 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 209 | ASP | -1 | -0.776 | -0.860 | 23.492 | 20.160 | 20.160 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 210 | TYR | 0 | -0.057 | -0.048 | 23.574 | -0.968 | -0.968 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 211 | CYS | 0 | -0.030 | -0.011 | 22.178 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 212 | SER | 0 | -0.007 | -0.014 | 24.878 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 213 | SER | 0 | -0.107 | -0.055 | 27.942 | -0.665 | -0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 214 | LYS | 1 | 0.888 | 0.958 | 26.960 | -20.166 | -20.166 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 215 | GLY | 0 | -0.008 | 0.011 | 29.168 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 216 | TYR | 0 | -0.085 | -0.068 | 23.516 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 217 | ASN | 0 | 0.002 | 0.007 | 24.524 | 0.793 | 0.793 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 218 | ILE | 0 | 0.005 | 0.007 | 18.506 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 219 | SER | 0 | -0.004 | 0.010 | 17.516 | -1.168 | -1.168 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 220 | TRP | 0 | -0.014 | -0.020 | 16.018 | 1.460 | 1.460 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 221 | GLU | -1 | -0.715 | -0.806 | 9.359 | 52.927 | 52.927 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 222 | LEU | 0 | -0.036 | -0.008 | 12.443 | -1.817 | -1.817 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 223 | GLY | 0 | 0.047 | 0.039 | 9.835 | 1.044 | 1.044 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 229 | PHE | 0 | 0.022 | 0.025 | 7.096 | -1.286 | -1.286 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 230 | LEU | 0 | -0.017 | -0.001 | 9.805 | -2.382 | -2.382 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 233 | ALA | 0 | -0.020 | -0.021 | 7.087 | -2.871 | -2.871 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 234 | ASP | -1 | -0.911 | -0.938 | 10.621 | 35.345 | 35.345 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 235 | ILE | 0 | -0.012 | 0.001 | 12.673 | -2.361 | -2.361 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 236 | PHE | 0 | -0.076 | -0.041 | 12.588 | 2.943 | 2.943 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 237 | ILE | 0 | 0.024 | 0.018 | 14.505 | -2.695 | -2.695 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 238 | ASN | 0 | 0.003 | 0.001 | 14.162 | 3.160 | 3.160 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 239 | GLY | 0 | 0.060 | 0.012 | 14.589 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 240 | SER | 0 | 0.010 | -0.002 | 15.186 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 241 | GLN | 0 | 0.009 | 0.023 | 18.667 | -1.660 | -1.660 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 242 | LEU | 0 | 0.023 | 0.017 | 12.360 | -0.578 | -0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 243 | GLY | 0 | -0.009 | -0.015 | 16.833 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 244 | GLU | -1 | -0.865 | -0.923 | 18.976 | 25.637 | 25.637 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 245 | ASP | -1 | -0.690 | -0.824 | 17.573 | 31.780 | 31.780 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 246 | PHE | 0 | 0.023 | 0.006 | 12.824 | -0.895 | -0.895 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 247 | ILE | 0 | -0.022 | 0.002 | 18.748 | -1.230 | -1.230 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 248 | GLN | 0 | -0.043 | -0.019 | 22.124 | -1.834 | -1.834 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 249 | LEU | 0 | 0.071 | 0.041 | 17.236 | -1.098 | -1.098 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 250 | HIS | 0 | 0.046 | 0.019 | 21.142 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 251 | LYS | 1 | 0.874 | 0.941 | 22.891 | -23.413 | -23.413 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 252 | LEU | 0 | 0.013 | 0.018 | 22.624 | -0.946 | -0.946 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 253 | LEU | 0 | 0.045 | 0.036 | 20.026 | -0.838 | -0.838 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 254 | ARG | 1 | 0.843 | 0.919 | 24.615 | -22.030 | -22.030 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 255 | LYS | 1 | 0.896 | 0.953 | 27.861 | -20.296 | -20.296 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 256 | SER | 0 | -0.022 | 0.003 | 26.320 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 257 | THR | 0 | 0.009 | -0.012 | 28.409 | -0.602 | -0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 258 | PHE | 0 | -0.012 | 0.013 | 25.763 | -0.450 | -0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 259 | LYS | 1 | 1.003 | 1.017 | 26.226 | -17.521 | -17.521 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 260 | ASN | 0 | -0.044 | -0.033 | 26.833 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 261 | ALA | 0 | -0.003 | 0.009 | 22.239 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 262 | LYS | 1 | 0.843 | 0.923 | 19.664 | -25.624 | -25.624 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 263 | LEU | 0 | -0.001 | 0.010 | 16.381 | 0.779 | 0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 264 | TYR | 0 | 0.015 | 0.011 | 13.622 | -0.794 | -0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 265 | GLY | 0 | 0.079 | 0.044 | 11.628 | 0.696 | 0.696 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 266 | PRO | 0 | -0.074 | -0.022 | 10.564 | -1.290 | -1.290 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 267 | ASP | -1 | -0.703 | -0.804 | 6.256 | 64.043 | 64.043 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 268 | VAL | 0 | -0.038 | -0.008 | 5.943 | 8.004 | 8.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 273 | ARG | 1 | 0.988 | 0.987 | 7.314 | -38.761 | -38.761 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 274 | LYS | 1 | 0.954 | 0.963 | 9.202 | -48.239 | -48.239 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 276 | ALA | 0 | 0.013 | 0.022 | 7.637 | -2.767 | -2.767 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 277 | LYS | 1 | 0.939 | 0.968 | 10.291 | -38.111 | -38.111 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 278 | MET | 0 | -0.033 | 0.003 | 9.947 | -1.707 | -1.707 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 279 | LEU | 0 | 0.051 | 0.029 | 10.115 | -2.600 | -2.600 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 280 | LYS | 1 | 0.916 | 0.954 | 12.001 | -35.493 | -35.493 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 281 | SER | 0 | -0.053 | -0.028 | 15.155 | -2.113 | -2.113 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 282 | PHE | 0 | 0.061 | 0.050 | 14.101 | -1.504 | -1.504 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 283 | LEU | 0 | 0.028 | 0.007 | 14.803 | -1.741 | -1.741 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 284 | LYS | 1 | 0.898 | 0.954 | 17.574 | -29.758 | -29.758 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 285 | ALA | 0 | 0.042 | 0.037 | 19.708 | -1.118 | -1.118 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 286 | GLY | 0 | 0.075 | 0.053 | 19.466 | -1.372 | -1.372 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 287 | GLY | 0 | -0.044 | -0.018 | 19.079 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 288 | GLU | -1 | -0.900 | -0.947 | 19.920 | 23.598 | 23.598 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 289 | VAL | 0 | -0.049 | -0.027 | 20.166 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 290 | ILE | 0 | 0.000 | 0.025 | 16.095 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 291 | ASP | -1 | -0.774 | -0.879 | 18.921 | 26.746 | 26.746 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 292 | SER | 0 | -0.007 | -0.004 | 16.126 | -1.536 | -1.536 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 293 | VAL | 0 | -0.023 | -0.012 | 12.480 | 1.230 | 1.230 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 294 | THR | 0 | 0.001 | -0.010 | 9.623 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 295 | TRP | 0 | -0.062 | -0.032 | 5.921 | 4.213 | 4.213 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 300 | LEU | 0 | -0.036 | -0.012 | 7.527 | -1.317 | -1.317 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 301 | ASN | 0 | 0.020 | 0.013 | 5.377 | 6.397 | 6.397 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 302 | GLY | 0 | 0.043 | 0.015 | 6.279 | -4.812 | -4.812 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 304 | THR | 0 | -0.028 | -0.013 | 9.427 | -1.400 | -1.400 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 305 | ALA | 0 | -0.067 | -0.001 | 10.430 | -1.540 | -1.540 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 306 | THR | 0 | 0.031 | -0.004 | 12.062 | -2.790 | -2.790 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 307 | ARG | 1 | 0.898 | 0.915 | 15.893 | -23.855 | -23.855 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 308 | GLU | -1 | -0.843 | -0.901 | 18.611 | 26.065 | 26.065 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 309 | ASP | -1 | -0.743 | -0.837 | 14.166 | 36.197 | 36.197 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 310 | PHE | 0 | -0.002 | 0.003 | 12.612 | 1.086 | 1.086 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 311 | LEU | 0 | -0.036 | -0.001 | 16.418 | -0.956 | -0.956 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 312 | ASN | 0 | 0.030 | 0.022 | 17.080 | -2.281 | -2.281 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 313 | PRO | 0 | -0.008 | -0.001 | 17.210 | 1.502 | 1.502 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 314 | ASP | -1 | -0.746 | -0.863 | 17.481 | 29.575 | 29.575 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 315 | VAL | 0 | 0.002 | 0.026 | 11.994 | 1.764 | 1.764 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 316 | LEU | 0 | 0.001 | 0.007 | 12.897 | 2.635 | 2.635 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 317 | ASP | -1 | -0.746 | -0.857 | 13.722 | 33.257 | 33.257 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 318 | ILE | 0 | 0.003 | 0.029 | 8.990 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 319 | PHE | 0 | -0.005 | 0.005 | 8.789 | 3.504 | 3.504 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 320 | ILE | 0 | 0.034 | 0.022 | 10.842 | 1.182 | 1.182 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 321 | SER | 0 | -0.011 | -0.010 | 12.588 | 1.378 | 1.378 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 322 | SER | 0 | -0.024 | -0.005 | 7.738 | 1.874 | 1.874 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 323 | VAL | 0 | 0.071 | 0.030 | 9.838 | 0.847 | 0.847 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 324 | GLN | 0 | -0.031 | -0.005 | 11.825 | -1.336 | -1.336 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 325 | LYS | 1 | 0.861 | 0.932 | 10.489 | -47.761 | -47.761 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 326 | VAL | 0 | 0.020 | 0.012 | 9.281 | -0.717 | -0.717 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 327 | PHE | 0 | 0.026 | 0.010 | 12.180 | -1.641 | -1.641 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 328 | GLN | 0 | -0.031 | 0.001 | 15.455 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 329 | VAL | 0 | -0.024 | -0.009 | 12.436 | -1.865 | -1.865 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 330 | VAL | 0 | 0.051 | 0.044 | 14.547 | -1.645 | -1.645 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 331 | GLU | -1 | -0.755 | -0.814 | 17.028 | 27.445 | 27.445 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 332 | SER | 0 | -0.064 | -0.029 | 18.126 | -1.426 | -1.426 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 333 | THR | 0 | -0.154 | -0.100 | 17.893 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 334 | ARG | 1 | 0.799 | 0.888 | 19.500 | -28.312 | -28.312 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 335 | PRO | 0 | 0.064 | 0.025 | 20.950 | 0.882 | 0.882 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 336 | GLY | 0 | 0.002 | 0.002 | 22.462 | -0.591 | -0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 337 | LYS | 1 | 0.778 | 0.911 | 18.721 | -29.478 | -29.478 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 338 | LYS | 1 | 0.850 | 0.937 | 19.012 | -26.214 | -26.214 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 339 | VAL | 0 | -0.001 | 0.000 | 12.868 | 1.716 | 1.716 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 340 | TRP | 0 | -0.046 | -0.046 | 13.292 | -0.914 | -0.914 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 341 | LEU | 0 | -0.028 | -0.016 | 7.650 | 3.456 | 3.456 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 342 | GLY | 0 | 0.055 | 0.014 | 8.713 | -3.169 | -3.169 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 344 | THR | 0 | -0.065 | -0.046 | 6.547 | 4.362 | 4.362 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 345 | SER | 0 | 0.031 | 0.009 | 7.248 | -7.338 | -7.338 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 346 | SER | 0 | 0.006 | -0.005 | 8.220 | 3.961 | 3.961 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 347 | ALA | 0 | -0.026 | -0.025 | 7.204 | 2.390 | 2.390 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 352 | ALA | 0 | 0.006 | -0.009 | 7.942 | -1.509 | -1.509 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 353 | PRO | 0 | 0.050 | 0.030 | 10.980 | -1.466 | -1.466 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 354 | LEU | 0 | -0.044 | -0.014 | 13.594 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 355 | LEU | 0 | -0.018 | -0.002 | 14.537 | -1.348 | -1.348 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 356 | SER | 0 | 0.007 | -0.002 | 11.167 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 357 | ASP | -1 | -0.692 | -0.790 | 13.214 | 30.664 | 30.664 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 358 | THR | 0 | -0.062 | -0.032 | 15.541 | -2.126 | -2.126 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 359 | PHE | 0 | 0.020 | 0.001 | 18.579 | 0.849 | 0.849 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 360 | ALA | 0 | 0.016 | 0.011 | 19.165 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 361 | ALA | 0 | 0.006 | 0.033 | 15.007 | 1.288 | 1.288 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 362 | GLY | 0 | 0.058 | 0.036 | 16.045 | 1.696 | 1.696 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 363 | PHE | 0 | -0.109 | -0.049 | 18.374 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 364 | MET | 0 | 0.030 | 0.003 | 12.423 | 0.818 | 0.818 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 365 | TRP | 0 | -0.014 | 0.015 | 12.840 | 3.314 | 3.314 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 366 | LEU | 0 | 0.028 | 0.007 | 15.560 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 367 | ASP | -1 | -0.727 | -0.810 | 16.133 | 32.451 | 32.451 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 368 | LYS | 1 | 0.851 | 0.957 | 8.513 | -57.939 | -57.939 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 369 | LEU | 0 | 0.013 | 0.026 | 14.139 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 370 | GLY | 0 | 0.059 | 0.023 | 16.713 | -0.741 | -0.741 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 371 | LEU | 0 | -0.042 | -0.029 | 15.008 | -0.922 | -0.922 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 372 | SER | 0 | -0.017 | -0.030 | 13.535 | 0.905 | 0.905 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 373 | ALA | 0 | 0.005 | 0.018 | 15.515 | -0.591 | -0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 374 | ARG | 1 | 0.852 | 0.912 | 19.192 | -26.151 | -26.151 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 375 | MET | 0 | -0.070 | -0.026 | 15.538 | -0.597 | -0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 376 | GLY | 0 | 0.086 | 0.064 | 17.986 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 377 | ILE | 0 | -0.062 | -0.020 | 12.471 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 378 | GLU | -1 | -0.749 | -0.844 | 16.088 | 27.974 | 27.974 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 379 | VAL | 0 | -0.006 | -0.013 | 14.510 | -1.685 | -1.685 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 380 | VAL | 0 | -0.019 | -0.009 | 12.029 | 3.051 | 3.051 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 381 | MET | 0 | -0.041 | 0.000 | 10.121 | -2.344 | -2.344 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 382 | ARG | 1 | 0.766 | 0.863 | 9.813 | -35.791 | -35.791 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 384 | VAL | 0 | -0.013 | -0.008 | 8.133 | -0.647 | -0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 385 | PHE | 0 | 0.007 | -0.008 | 10.132 | -2.395 | -2.395 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 386 | PHE | 0 | 0.025 | -0.007 | 13.300 | -1.451 | -1.451 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 387 | GLY | 0 | 0.051 | 0.008 | 10.992 | 1.954 | 1.954 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 388 | ALA | 0 | 0.058 | 0.041 | 9.781 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 389 | GLY | 0 | 0.015 | 0.018 | 7.907 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 390 | ASN | 0 | 0.029 | 0.004 | 8.806 | -2.538 | -2.538 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 392 | HIS | 0 | -0.009 | 0.024 | 10.370 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 393 | LEU | 0 | -0.039 | -0.004 | 12.432 | -1.376 | -1.376 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 394 | VAL | 0 | -0.024 | -0.010 | 15.811 | -1.883 | -1.883 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 395 | ASP | -1 | -0.726 | -0.838 | 16.061 | 25.831 | 25.831 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 396 | GLU | -1 | -0.824 | -0.905 | 15.122 | 28.792 | 28.792 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 397 | ASN | 0 | -0.101 | -0.039 | 18.235 | -1.296 | -1.296 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 398 | PHE | 0 | -0.047 | -0.037 | 20.372 | -0.833 | -0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 399 | ASP | -1 | -0.809 | -0.877 | 21.293 | 20.412 | 20.412 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 400 | PRO | 0 | -0.031 | 0.003 | 20.362 | 1.222 | 1.222 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 401 | LEU | 0 | 0.036 | 0.045 | 16.182 | -1.190 | -1.190 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 402 | PRO | 0 | -0.040 | -0.021 | 19.475 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 403 | ASP | -1 | -0.633 | -0.788 | 15.756 | 33.787 | 33.787 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 404 | TYR | 0 | -0.055 | -0.007 | 18.641 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 405 | TRP | 0 | 0.005 | -0.006 | 19.722 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 406 | LEU | 0 | -0.056 | -0.015 | 19.478 | -0.651 | -0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 407 | SER | 0 | 0.017 | -0.016 | 18.103 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 408 | LEU | 0 | -0.002 | 0.017 | 20.436 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 409 | LEU | 0 | -0.035 | -0.028 | 23.631 | -0.848 | -0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 410 | PHE | 0 | 0.011 | -0.007 | 20.974 | -0.517 | -0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 411 | LYS | 1 | 0.839 | 0.924 | 20.257 | -28.419 | -28.419 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 412 | LYS | 1 | 0.935 | 0.978 | 24.446 | -21.712 | -21.712 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 413 | LEU | 0 | -0.036 | -0.001 | 27.432 | -0.998 | -0.998 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 414 | VAL | 0 | -0.026 | -0.001 | 23.622 | -0.769 | -0.769 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 415 | GLY | 0 | 0.064 | 0.037 | 26.266 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 416 | THR | 0 | -0.009 | 0.006 | 25.116 | 0.782 | 0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 417 | LYS | 1 | 0.854 | 0.945 | 25.413 | -17.983 | -17.983 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 418 | VAL | 0 | -0.025 | 0.005 | 22.382 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 419 | LEU | 0 | 0.027 | 0.008 | 25.643 | -0.719 | -0.719 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 420 | MET | 0 | -0.013 | 0.009 | 25.767 | 1.284 | 1.284 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 421 | ALA | 0 | -0.002 | 0.011 | 26.738 | -0.977 | -0.977 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 422 | SER | 0 | -0.022 | -0.011 | 26.755 | 0.899 | 0.899 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 423 | VAL | 0 | -0.003 | -0.003 | 28.569 | -0.685 | -0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 424 | GLN | 0 | 0.047 | 0.018 | 30.786 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 425 | GLY | 0 | 0.004 | 0.016 | 33.844 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 426 | SER | 0 | -0.002 | -0.020 | 29.943 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 427 | LYS | 1 | 0.846 | 0.917 | 28.606 | -18.676 | -18.676 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 428 | ARG | 1 | 0.864 | 0.920 | 24.623 | -21.685 | -21.685 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 429 | ARG | 1 | 0.888 | 0.965 | 21.974 | -26.109 | -26.109 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 430 | LYS | 1 | 0.971 | 0.982 | 22.332 | -23.649 | -23.649 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 431 | LEU | 0 | -0.060 | -0.017 | 24.598 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 432 | ARG | 1 | 0.722 | 0.830 | 17.444 | -31.199 | -31.199 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 433 | VAL | 0 | -0.035 | -0.023 | 23.821 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 434 | TYR | 0 | 0.013 | -0.002 | 19.172 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 435 | LEU | 0 | -0.020 | -0.010 | 24.588 | -0.728 | -0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 436 | HIS | 0 | 0.056 | 0.033 | 22.375 | 1.246 | 1.246 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 437 | CYS | 0 | -0.107 | -0.055 | 27.636 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 438 | THR | 0 | -0.040 | -0.025 | 29.345 | 0.821 | 0.821 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 439 | ASN | 0 | 0.005 | 0.022 | 27.892 | -0.682 | -0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 440 | THR | 0 | 0.028 | 0.018 | 30.626 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 441 | ASP | -1 | -0.849 | -0.912 | 29.768 | 19.610 | 19.610 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 442 | ASN | 0 | -0.090 | -0.052 | 31.693 | -0.688 | -0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 443 | PRO | 0 | 0.039 | 0.012 | 33.632 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 444 | ARG | 1 | 0.756 | 0.884 | 36.485 | -16.555 | -16.555 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 445 | TYR | 0 | -0.072 | -0.034 | 34.020 | -0.560 | -0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 446 | LYS | 1 | 0.911 | 0.954 | 37.937 | -14.871 | -14.871 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 447 | GLU | -1 | -0.831 | -0.915 | 36.954 | 16.564 | 16.564 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 448 | GLY | 0 | 0.020 | 0.018 | 36.600 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 449 | ASP | -1 | -0.738 | -0.841 | 35.973 | 16.108 | 16.108 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 450 | LEU | 0 | 0.004 | 0.024 | 32.128 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 451 | THR | 0 | 0.024 | -0.007 | 27.958 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 452 | LEU | 0 | -0.022 | 0.001 | 28.275 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 453 | TYR | 0 | -0.021 | -0.029 | 21.068 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 454 | ALA | 0 | -0.025 | -0.014 | 25.534 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 455 | ILE | 0 | 0.043 | 0.026 | 20.042 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 456 | ASN | 0 | -0.049 | -0.031 | 24.396 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 457 | LEU | 0 | 0.016 | 0.015 | 20.212 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 458 | HIS | 0 | -0.059 | -0.036 | 24.831 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 459 | ASN | 0 | 0.015 | 0.003 | 28.276 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 460 | VAL | 0 | 0.028 | 0.008 | 30.309 | -0.508 | -0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 461 | THR | 0 | -0.010 | 0.000 | 31.897 | 0.789 | 0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 462 | LYS | 1 | 0.816 | 0.913 | 30.864 | -19.063 | -19.063 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 463 | TYR | 0 | -0.009 | -0.008 | 33.609 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 464 | LEU | 0 | 0.026 | 0.013 | 30.307 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 465 | ARG | 1 | 0.856 | 0.895 | 34.777 | -15.621 | -15.621 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 466 | LEU | 0 | 0.041 | 0.024 | 34.718 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 467 | PRO | 0 | 0.057 | 0.062 | 35.544 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 468 | TYR | 0 | 0.049 | 0.041 | 38.540 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 469 | PRO | 0 | 0.026 | 0.019 | 39.582 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 470 | PHE | 0 | 0.019 | -0.021 | 36.863 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 471 | SER | 0 | 0.007 | 0.010 | 40.116 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 472 | ASN | 0 | -0.049 | -0.042 | 41.706 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 473 | LYS | 1 | 0.866 | 0.958 | 40.229 | -14.986 | -14.986 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 474 | GLN | 0 | -0.002 | 0.014 | 41.020 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 475 | VAL | 0 | -0.007 | -0.010 | 35.827 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 476 | ASP | -1 | -0.701 | -0.812 | 36.528 | 15.626 | 15.626 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 477 | LYS | 1 | 0.818 | 0.908 | 33.617 | -17.145 | -17.145 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 478 | TYR | 0 | 0.046 | 0.020 | 30.373 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 479 | LEU | 0 | -0.038 | -0.012 | 29.667 | 0.666 | 0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 480 | LEU | 0 | 0.032 | 0.022 | 24.772 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 481 | ARG | 1 | 0.843 | 0.897 | 27.844 | -19.312 | -19.312 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 482 | PRO | 0 | -0.006 | 0.029 | 25.503 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 483 | LEU | 0 | 0.020 | 0.016 | 27.244 | -0.754 | -0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 484 | GLY | 0 | 0.018 | 0.033 | 28.101 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 485 | PRO | 0 | 0.043 | 0.016 | 29.371 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 486 | HIS | 0 | 0.063 | 0.020 | 25.043 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 487 | GLY | 0 | 0.029 | 0.018 | 25.779 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 488 | LEU | 0 | -0.060 | -0.051 | 23.080 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 489 | LEU | 0 | -0.012 | 0.006 | 20.111 | 0.956 | 0.956 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 490 | SER | 0 | -0.014 | -0.004 | 21.804 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 491 | LYS | 1 | 0.981 | 1.000 | 17.959 | -25.823 | -25.823 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 492 | SER | 0 | 0.001 | 0.011 | 22.028 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 493 | VAL | 0 | -0.025 | -0.004 | 24.604 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 494 | GLN | 0 | -0.021 | -0.014 | 26.617 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 495 | LEU | 0 | 0.033 | 0.032 | 29.800 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 496 | ASN | 0 | -0.079 | -0.045 | 31.268 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 497 | GLY | 0 | -0.009 | 0.000 | 33.678 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 498 | LEU | 0 | 0.015 | 0.022 | 34.312 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 499 | THR | 0 | -0.004 | -0.014 | 29.624 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 500 | LEU | 0 | -0.001 | 0.028 | 27.092 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 501 | LYS | 1 | 0.970 | 0.977 | 27.803 | -18.673 | -18.673 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 502 | MET | 0 | 0.013 | 0.028 | 26.876 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 503 | VAL | 0 | -0.031 | -0.006 | 29.629 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 504 | ASP | -1 | -0.767 | -0.873 | 32.381 | 16.555 | 16.555 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 505 | ASP | -1 | -0.851 | -0.945 | 29.165 | 19.575 | 19.575 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 506 | GLN | 0 | -0.120 | -0.055 | 29.144 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 507 | THR | 0 | -0.042 | -0.019 | 31.298 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 508 | LEU | 0 | 0.008 | -0.007 | 25.819 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 509 | PRO | 0 | -0.035 | 0.000 | 28.975 | -0.547 | -0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 510 | PRO | 0 | -0.011 | 0.001 | 31.403 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 511 | LEU | 0 | -0.007 | -0.020 | 28.104 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 512 | MET | 0 | 0.001 | 0.000 | 32.323 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 513 | GLU | -1 | -0.801 | -0.902 | 34.845 | 16.404 | 16.404 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 514 | LYS | 1 | 0.930 | 0.963 | 36.134 | -16.135 | -16.135 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 515 | PRO | 0 | 0.023 | 0.018 | 38.253 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 516 | LEU | 0 | -0.046 | -0.017 | 36.806 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 517 | ARG | 1 | 0.944 | 0.980 | 41.124 | -13.820 | -13.820 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 518 | PRO | 0 | 0.038 | 0.027 | 43.336 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 519 | GLY | 0 | 0.021 | 0.014 | 43.340 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 520 | SER | 0 | -0.110 | -0.038 | 41.513 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 521 | SER | 0 | 0.021 | 0.003 | 38.375 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 522 | LEU | 0 | 0.019 | 0.019 | 33.438 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 523 | GLY | 0 | -0.008 | 0.005 | 34.613 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 524 | LEU | 0 | 0.007 | 0.002 | 27.785 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 525 | PRO | 0 | 0.044 | 0.010 | 31.286 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 526 | ALA | 0 | 0.011 | 0.043 | 29.826 | 0.653 | 0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 527 | PHE | 0 | 0.024 | 0.024 | 24.352 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 528 | SER | 0 | -0.012 | -0.011 | 26.233 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 529 | TYR | 0 | 0.070 | 0.014 | 21.773 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 530 | SER | 0 | -0.020 | -0.015 | 25.881 | -0.777 | -0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 531 | PHE | 0 | 0.043 | 0.036 | 23.724 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 532 | PHE | 0 | -0.024 | -0.038 | 28.897 | -0.817 | -0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 533 | VAL | 0 | 0.030 | 0.035 | 32.015 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 534 | ILE | 0 | -0.029 | -0.015 | 33.924 | -0.645 | -0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 535 | ARG | 1 | 0.905 | 0.934 | 36.514 | -15.380 | -15.380 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 536 | ASN | 0 | -0.017 | 0.003 | 39.304 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | A | 537 | ALA | 0 | -0.021 | 0.006 | 37.407 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | A | 538 | LYS | 1 | 0.911 | 0.954 | 39.456 | -13.919 | -13.919 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | A | 539 | VAL | 0 | 0.007 | 0.009 | 34.740 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | A | 540 | ALA | 0 | 0.075 | 0.023 | 37.387 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | A | 541 | ALA | 0 | 0.015 | 0.017 | 33.411 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | A | 543 | ILE | -1 | -0.874 | -0.909 | 34.552 | 17.281 | 17.281 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | B | 36 | GLN | 1 | 0.868 | 0.918 | 38.675 | -15.786 | -15.786 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | B | 37 | ASP | -1 | -0.740 | -0.854 | 35.808 | 17.398 | 17.398 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | B | 38 | VAL | 0 | -0.013 | 0.004 | 35.936 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | B | 39 | VAL | 0 | -0.032 | -0.013 | 31.766 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | B | 40 | ASP | -1 | -0.815 | -0.857 | 35.202 | 15.904 | 15.904 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | B | 41 | LEU | 0 | -0.028 | -0.013 | 30.596 | 0.572 | 0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | B | 42 | ASP | -1 | -0.794 | -0.879 | 32.416 | 16.955 | 16.955 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | B | 43 | PHE | 0 | -0.063 | -0.047 | 31.469 | 0.818 | 0.818 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | B | 44 | PHE | 0 | 0.007 | 0.013 | 30.234 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | B | 45 | THR | 0 | 0.025 | -0.017 | 31.362 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | B | 46 | GLN | 0 | 0.016 | 0.041 | 33.804 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | B | 47 | GLU | -1 | -0.827 | -0.897 | 31.384 | 18.276 | 18.276 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | B | 48 | PRO | 0 | 0.002 | -0.016 | 28.987 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | B | 49 | LEU | 0 | -0.046 | -0.006 | 25.828 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | B | 50 | HIS | 0 | 0.024 | 0.016 | 21.744 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | B | 51 | LEU | 0 | -0.002 | 0.013 | 24.376 | -0.729 | -0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | B | 52 | VAL | 0 | -0.033 | 0.016 | 20.132 | 0.912 | 0.912 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | B | 53 | SER | 0 | 0.047 | 0.018 | 20.340 | -1.557 | -1.557 | 0.000 | 0.000 | 0.000 | 0.000 |
403 | B | 54 | PRO | 0 | 0.051 | 0.021 | 22.418 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
404 | B | 55 | SER | 0 | 0.017 | 0.017 | 19.221 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
405 | B | 56 | PHE | 0 | -0.090 | -0.025 | 17.206 | 1.882 | 1.882 | 0.000 | 0.000 | 0.000 | 0.000 |
406 | B | 57 | LEU | 0 | -0.018 | 0.014 | 16.678 | 2.177 | 2.177 | 0.000 | 0.000 | 0.000 | 0.000 |
407 | B | 58 | SER | 0 | 0.061 | 0.007 | 14.918 | -2.208 | -2.208 | 0.000 | 0.000 | 0.000 | 0.000 |
408 | B | 59 | VAL | 0 | -0.047 | -0.019 | 12.875 | 1.592 | 1.592 | 0.000 | 0.000 | 0.000 | 0.000 |
409 | B | 60 | THR | 0 | 0.037 | 0.006 | 7.944 | -2.126 | -2.126 | 0.000 | 0.000 | 0.000 | 0.000 |
410 | B | 61 | ILE | 0 | -0.037 | -0.022 | 10.950 | -2.708 | -2.708 | 0.000 | 0.000 | 0.000 | 0.000 |
411 | B | 62 | ASP | -1 | -0.717 | -0.837 | 5.995 | 62.257 | 62.257 | 0.000 | 0.000 | 0.000 | 0.000 |
412 | B | 63 | ALA | 0 | 0.020 | 0.008 | 7.758 | -4.340 | -4.340 | 0.000 | 0.000 | 0.000 | 0.000 |
413 | B | 64 | ASN | 0 | -0.013 | -0.026 | 8.070 | -4.652 | -4.652 | 0.000 | 0.000 | 0.000 | 0.000 |
414 | B | 65 | LEU | 0 | -0.022 | 0.009 | 10.082 | -2.897 | -2.897 | 0.000 | 0.000 | 0.000 | 0.000 |
415 | B | 66 | ALA | 0 | -0.025 | -0.010 | 12.898 | -2.227 | -2.227 | 0.000 | 0.000 | 0.000 | 0.000 |
416 | B | 67 | THR | 0 | -0.089 | -0.055 | 12.942 | -1.434 | -1.434 | 0.000 | 0.000 | 0.000 | 0.000 |
417 | B | 68 | ASP | -1 | -0.822 | -0.900 | 15.260 | 25.669 | 25.669 | 0.000 | 0.000 | 0.000 | 0.000 |
418 | B | 69 | PRO | 0 | -0.021 | -0.026 | 16.771 | -0.621 | -0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
419 | B | 70 | ARG | 1 | 0.931 | 0.967 | 19.733 | -23.554 | -23.554 | 0.000 | 0.000 | 0.000 | 0.000 |
420 | B | 71 | PHE | 0 | 0.017 | 0.013 | 15.711 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
421 | B | 72 | LEU | 0 | 0.026 | 0.004 | 19.398 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
422 | B | 73 | ILE | 0 | -0.014 | -0.007 | 22.943 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
423 | B | 74 | LEU | 0 | -0.031 | -0.005 | 16.940 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
424 | B | 75 | LEU | 0 | 0.038 | 0.014 | 16.871 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
425 | B | 76 | GLY | 0 | 0.037 | 0.024 | 20.927 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
426 | B | 77 | SER | 0 | -0.018 | 0.007 | 22.902 | -1.091 | -1.091 | 0.000 | 0.000 | 0.000 | 0.000 |
427 | B | 78 | PRO | 0 | 0.002 | -0.015 | 24.753 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
428 | B | 79 | LYS | 1 | 0.884 | 0.968 | 24.869 | -20.807 | -20.807 | 0.000 | 0.000 | 0.000 | 0.000 |
429 | B | 80 | LEU | 0 | 0.013 | 0.011 | 18.460 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
430 | B | 81 | ARG | 1 | 0.908 | 0.942 | 21.992 | -21.357 | -21.357 | 0.000 | 0.000 | 0.000 | 0.000 |
431 | B | 82 | THR | 0 | -0.011 | -0.007 | 24.045 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
432 | B | 83 | LEU | 0 | 0.004 | 0.012 | 21.613 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
433 | B | 84 | ALA | 0 | -0.002 | 0.014 | 20.307 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
434 | B | 85 | ARG | 1 | 0.933 | 0.979 | 21.410 | -20.068 | -20.068 | 0.000 | 0.000 | 0.000 | 0.000 |
435 | B | 86 | GLY | 0 | -0.043 | -0.010 | 24.338 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
436 | B | 87 | LEU | 0 | -0.070 | -0.045 | 18.233 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
437 | B | 88 | SER | 0 | -0.021 | 0.011 | 21.711 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
438 | B | 89 | PRO | 0 | -0.004 | 0.009 | 23.643 | -0.779 | -0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
439 | B | 90 | ALA | 0 | 0.042 | -0.015 | 18.235 | 0.756 | 0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
440 | B | 91 | TYR | 0 | -0.017 | -0.008 | 15.669 | -0.724 | -0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
441 | B | 92 | LEU | 0 | -0.011 | -0.002 | 14.397 | 0.778 | 0.778 | 0.000 | 0.000 | 0.000 | 0.000 |
442 | B | 93 | ARG | 1 | 0.778 | 0.857 | 5.221 | -67.459 | -67.459 | 0.000 | 0.000 | 0.000 | 0.000 |
443 | B | 94 | PHE | 0 | -0.009 | -0.002 | 11.172 | 1.889 | 1.889 | 0.000 | 0.000 | 0.000 | 0.000 |
444 | B | 95 | GLY | 0 | 0.052 | 0.013 | 8.265 | -1.420 | -1.420 | 0.000 | 0.000 | 0.000 | 0.000 |
448 | B | 99 | THR | 0 | 0.029 | 0.035 | 6.720 | -5.379 | -5.379 | 0.000 | 0.000 | 0.000 | 0.000 |
449 | B | 100 | ASP | -1 | -0.768 | -0.871 | 7.970 | 51.303 | 51.303 | 0.000 | 0.000 | 0.000 | 0.000 |
450 | B | 101 | PHE | 0 | -0.015 | -0.006 | 7.743 | -2.831 | -2.831 | 0.000 | 0.000 | 0.000 | 0.000 |
451 | B | 102 | LEU | 0 | -0.015 | 0.014 | 11.301 | -2.807 | -2.807 | 0.000 | 0.000 | 0.000 | 0.000 |
452 | B | 103 | ILE | 0 | -0.003 | -0.001 | 13.440 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
453 | B | 104 | PHE | 0 | 0.001 | 0.007 | 17.016 | -0.686 | -0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
454 | B | 105 | ASP | -1 | -0.773 | -0.884 | 19.521 | 21.423 | 21.423 | 0.000 | 0.000 | 0.000 | 0.000 |
455 | B | 106 | PRO | 0 | 0.007 | 0.016 | 22.725 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
456 | B | 107 | LYS | 1 | 0.924 | 0.958 | 25.703 | -19.977 | -19.977 | 0.000 | 0.000 | 0.000 | 0.000 |
457 | B | 108 | LYS | 1 | 0.844 | 0.931 | 20.220 | -25.323 | -25.323 | 0.000 | 0.000 | 0.000 | 0.000 |
458 | B | 109 | GLU | -2 | -1.631 | -1.767 | 24.943 | 40.638 | 40.638 | 0.000 | 0.000 | 0.000 | 0.000 |
463 | A | 701 | HOH | 0 | -0.031 | -0.024 | 24.065 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
465 | A | 703 | HOH | 0 | -0.005 | -0.008 | 9.395 | -0.981 | -0.981 | 0.000 | 0.000 | 0.000 | 0.000 |
466 | A | 704 | HOH | 0 | -0.034 | -0.023 | 26.387 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
467 | A | 705 | HOH | 0 | -0.022 | -0.027 | 21.367 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
469 | A | 707 | HOH | 0 | -0.011 | -0.025 | 14.419 | 1.143 | 1.143 | 0.000 | 0.000 | 0.000 | 0.000 |
470 | A | 708 | HOH | 0 | -0.056 | -0.055 | 25.561 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
471 | A | 709 | HOH | 0 | 0.010 | -0.003 | 16.503 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
472 | A | 710 | HOH | 0 | -0.035 | -0.031 | 13.915 | 1.013 | 1.013 | 0.000 | 0.000 | 0.000 | 0.000 |
473 | A | 711 | HOH | 0 | -0.022 | -0.012 | 26.791 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
474 | A | 712 | HOH | 0 | 0.037 | 0.020 | 20.024 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
475 | A | 713 | HOH | 0 | -0.005 | -0.005 | 33.045 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
476 | A | 714 | HOH | 0 | -0.026 | -0.028 | 34.530 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
478 | A | 716 | HOH | 0 | -0.065 | -0.070 | 8.683 | -0.625 | -0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
479 | A | 717 | HOH | 0 | -0.050 | -0.052 | 39.455 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
480 | A | 718 | HOH | 0 | -0.078 | -0.060 | 19.252 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
481 | A | 719 | HOH | 0 | -0.011 | -0.010 | 19.530 | 0.601 | 0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
482 | A | 720 | HOH | 0 | -0.022 | -0.013 | 30.198 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
483 | A | 721 | HOH | 0 | -0.009 | -0.021 | 11.862 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
484 | A | 722 | HOH | 0 | -0.013 | -0.030 | 23.008 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
485 | A | 723 | HOH | 0 | -0.037 | -0.031 | 25.507 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
486 | A | 724 | HOH | 0 | -0.019 | -0.015 | 27.080 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
487 | A | 725 | HOH | 0 | -0.018 | -0.015 | 30.061 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
488 | A | 726 | HOH | 0 | 0.003 | 0.008 | 25.042 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
489 | A | 727 | HOH | 0 | -0.027 | -0.031 | 30.038 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
490 | A | 728 | HOH | 0 | -0.048 | -0.045 | 40.841 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
491 | A | 729 | HOH | 0 | 0.015 | -0.007 | 10.924 | 0.891 | 0.891 | 0.000 | 0.000 | 0.000 | 0.000 |
492 | A | 730 | HOH | 0 | -0.030 | -0.040 | 16.865 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
493 | A | 731 | HOH | 0 | 0.009 | -0.005 | 20.998 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
494 | A | 732 | HOH | 0 | -0.030 | -0.027 | 36.316 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
495 | A | 733 | HOH | 0 | -0.027 | -0.036 | 22.635 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
496 | A | 734 | HOH | 0 | -0.054 | -0.040 | 12.242 | -0.614 | -0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
497 | A | 735 | HOH | 0 | -0.026 | -0.027 | 15.480 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
498 | A | 736 | HOH | 0 | -0.009 | -0.019 | 21.375 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
499 | A | 737 | HOH | 0 | -0.023 | -0.016 | 23.516 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
500 | A | 738 | HOH | 0 | -0.003 | -0.018 | 14.862 | 0.640 | 0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
501 | A | 739 | HOH | 0 | -0.056 | -0.041 | 10.180 | -0.930 | -0.930 | 0.000 | 0.000 | 0.000 | 0.000 |
502 | A | 740 | HOH | 0 | -0.061 | -0.052 | 23.266 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
503 | A | 741 | HOH | 0 | -0.035 | -0.033 | 45.355 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
504 | A | 742 | HOH | 0 | -0.018 | -0.021 | 24.556 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
505 | A | 743 | HOH | 0 | -0.025 | -0.031 | 19.535 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
506 | A | 744 | HOH | 0 | 0.017 | -0.004 | 18.226 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
507 | A | 745 | HOH | 0 | -0.031 | -0.041 | 16.384 | 0.757 | 0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
508 | A | 746 | HOH | 0 | -0.030 | -0.025 | 25.176 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
509 | A | 747 | HOH | 0 | -0.019 | -0.031 | 23.070 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
510 | A | 748 | HOH | 0 | -0.016 | -0.012 | 20.215 | -0.700 | -0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
511 | A | 749 | HOH | 0 | 0.005 | -0.013 | 42.216 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
512 | A | 750 | HOH | 0 | -0.014 | -0.022 | 14.134 | 1.401 | 1.401 | 0.000 | 0.000 | 0.000 | 0.000 |
513 | A | 751 | HOH | 0 | -0.026 | -0.022 | 23.331 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
514 | A | 752 | HOH | 0 | -0.062 | -0.061 | 17.520 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
515 | A | 753 | HOH | 0 | -0.013 | -0.020 | 33.932 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
516 | A | 754 | HOH | 0 | -0.003 | 0.000 | 22.876 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
517 | A | 755 | HOH | 0 | -0.021 | -0.027 | 43.314 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
518 | A | 756 | HOH | 0 | 0.037 | 0.016 | 9.526 | 1.941 | 1.941 | 0.000 | 0.000 | 0.000 | 0.000 |
519 | A | 757 | HOH | 0 | 0.002 | -0.004 | 27.819 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
520 | A | 758 | HOH | 0 | -0.017 | -0.017 | 22.585 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
521 | A | 759 | HOH | 0 | 0.005 | -0.001 | 41.423 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
522 | A | 760 | HOH | 0 | -0.038 | -0.025 | 20.963 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
523 | A | 761 | HOH | 0 | -0.001 | -0.005 | 40.918 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
524 | A | 762 | HOH | 0 | 0.008 | 0.002 | 23.337 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
525 | A | 763 | HOH | 0 | -0.051 | -0.049 | 15.623 | -0.735 | -0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
526 | A | 764 | HOH | 0 | -0.005 | -0.018 | 14.118 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
527 | A | 765 | HOH | 0 | -0.028 | -0.031 | 14.290 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
528 | A | 766 | HOH | 0 | -0.005 | -0.014 | 20.190 | -0.626 | -0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
529 | A | 767 | HOH | 0 | -0.012 | -0.014 | 34.471 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
530 | A | 768 | HOH | 0 | 0.011 | 0.004 | 21.790 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
533 | A | 771 | HOH | 0 | -0.020 | -0.028 | 22.929 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
534 | A | 772 | HOH | 0 | -0.042 | -0.030 | 23.899 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
535 | A | 773 | HOH | 0 | 0.001 | -0.011 | 16.006 | -0.583 | -0.583 | 0.000 | 0.000 | 0.000 | 0.000 |
536 | A | 774 | HOH | 0 | 0.032 | 0.023 | 34.714 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
537 | A | 775 | HOH | 0 | -0.020 | -0.019 | 19.051 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
538 | A | 776 | HOH | 0 | -0.024 | -0.014 | 20.578 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
539 | A | 777 | HOH | 0 | -0.025 | -0.024 | 22.521 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
540 | A | 778 | HOH | 0 | -0.015 | -0.022 | 17.008 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
541 | A | 779 | HOH | 0 | -0.056 | -0.049 | 22.462 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
542 | A | 780 | HOH | 0 | -0.019 | -0.013 | 32.962 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
543 | A | 781 | HOH | 0 | -0.034 | -0.020 | 24.103 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
544 | A | 782 | HOH | 0 | -0.016 | -0.002 | 12.425 | 1.336 | 1.336 | 0.000 | 0.000 | 0.000 | 0.000 |
545 | A | 783 | HOH | 0 | 0.001 | -0.006 | 22.334 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
546 | A | 784 | HOH | 0 | -0.041 | -0.037 | 31.171 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
547 | A | 785 | HOH | 0 | -0.055 | -0.046 | 19.568 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
548 | A | 786 | HOH | 0 | -0.050 | -0.055 | 8.729 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
549 | A | 787 | HOH | 0 | -0.021 | -0.024 | 40.537 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
550 | A | 788 | HOH | 0 | -0.039 | -0.048 | 39.619 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
551 | A | 789 | HOH | 0 | -0.017 | -0.023 | 23.739 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
552 | A | 790 | HOH | 0 | -0.035 | -0.043 | 18.418 | -0.592 | -0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
553 | A | 791 | HOH | 0 | -0.005 | -0.006 | 13.964 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
554 | A | 792 | HOH | 0 | -0.032 | -0.036 | 9.523 | -0.735 | -0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
555 | A | 793 | HOH | 0 | 0.029 | 0.019 | 25.955 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
556 | A | 794 | HOH | 0 | 0.040 | 0.026 | 32.370 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
557 | A | 795 | HOH | 0 | 0.033 | 0.019 | 8.626 | -1.076 | -1.076 | 0.000 | 0.000 | 0.000 | 0.000 |
558 | A | 796 | HOH | 0 | -0.029 | -0.024 | 21.183 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
559 | A | 797 | HOH | 0 | 0.011 | 0.003 | 23.917 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
560 | A | 798 | HOH | 0 | -0.045 | -0.046 | 6.338 | -4.022 | -4.022 | 0.000 | 0.000 | 0.000 | 0.000 |
561 | A | 799 | HOH | 0 | 0.029 | 0.026 | 40.247 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
562 | A | 800 | HOH | 0 | -0.017 | -0.029 | 35.140 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
563 | A | 801 | HOH | 0 | 0.008 | -0.002 | 30.094 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
564 | A | 802 | HOH | 0 | -0.012 | -0.020 | 33.435 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
565 | A | 803 | HOH | 0 | 0.031 | 0.020 | 19.089 | 0.789 | 0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
566 | A | 804 | HOH | 0 | -0.009 | -0.019 | 37.938 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
567 | A | 805 | HOH | 0 | -0.052 | -0.056 | 9.969 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
568 | A | 806 | HOH | 0 | 0.018 | -0.005 | 21.117 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
569 | A | 807 | HOH | 0 | -0.045 | -0.043 | 28.111 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
571 | A | 809 | HOH | 0 | -0.018 | -0.032 | 25.892 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
572 | A | 810 | HOH | 0 | -0.021 | -0.021 | 16.934 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
573 | A | 811 | HOH | 0 | -0.008 | -0.024 | 14.274 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
574 | A | 812 | HOH | 0 | -0.038 | -0.051 | 16.152 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
575 | A | 813 | HOH | 0 | -0.013 | -0.018 | 26.167 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
576 | A | 814 | HOH | 0 | -0.012 | -0.014 | 25.200 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
577 | A | 815 | HOH | 0 | -0.004 | 0.005 | 19.059 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
578 | A | 816 | HOH | 0 | -0.024 | -0.025 | 16.223 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
579 | A | 817 | HOH | 0 | 0.014 | 0.002 | 25.071 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
580 | A | 818 | HOH | 0 | -0.017 | -0.032 | 22.201 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
581 | A | 819 | HOH | 0 | 0.017 | -0.004 | 32.217 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
582 | A | 820 | HOH | 0 | 0.007 | -0.001 | 39.301 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
583 | A | 821 | HOH | 0 | 0.005 | -0.013 | 41.116 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
584 | A | 822 | HOH | 0 | 0.006 | -0.002 | 25.227 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
585 | A | 823 | HOH | 0 | -0.001 | -0.004 | 16.489 | -0.686 | -0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
586 | A | 824 | HOH | 0 | -0.032 | -0.028 | 30.396 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
587 | A | 825 | HOH | 0 | -0.003 | -0.005 | 31.421 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
588 | A | 826 | HOH | 0 | -0.004 | -0.006 | 38.563 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
589 | A | 827 | HOH | 0 | 0.014 | 0.007 | 22.512 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
590 | A | 828 | HOH | 0 | -0.011 | -0.028 | 9.794 | -1.858 | -1.858 | 0.000 | 0.000 | 0.000 | 0.000 |
591 | A | 829 | HOH | 0 | 0.004 | 0.002 | 23.510 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
592 | A | 830 | HOH | 0 | -0.020 | -0.010 | 19.501 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
593 | A | 831 | HOH | 0 | -0.008 | -0.007 | 32.239 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
594 | A | 832 | HOH | 0 | 0.017 | 0.010 | 27.190 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
595 | A | 833 | HOH | 0 | 0.028 | 0.016 | 37.616 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
596 | A | 834 | HOH | 0 | -0.034 | -0.030 | 26.962 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
598 | A | 836 | HOH | 0 | 0.015 | -0.001 | 24.190 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
599 | A | 837 | HOH | 0 | 0.028 | 0.017 | 33.224 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
600 | A | 838 | HOH | 0 | 0.016 | 0.009 | 8.033 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
601 | A | 839 | HOH | 0 | 0.030 | 0.020 | 21.230 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
602 | A | 840 | HOH | 0 | 0.005 | -0.012 | 24.372 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
603 | A | 841 | HOH | 0 | -0.049 | -0.039 | 23.358 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
604 | A | 842 | HOH | 0 | -0.028 | -0.017 | 18.450 | -0.691 | -0.691 | 0.000 | 0.000 | 0.000 | 0.000 |
605 | A | 843 | HOH | 0 | -0.033 | -0.034 | 37.020 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
606 | A | 844 | HOH | 0 | 0.038 | 0.017 | 27.331 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
607 | A | 845 | HOH | 0 | -0.011 | -0.012 | 8.141 | 0.793 | 0.793 | 0.000 | 0.000 | 0.000 | 0.000 |
608 | A | 846 | HOH | 0 | 0.030 | 0.021 | 19.339 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
609 | A | 847 | HOH | 0 | -0.001 | -0.001 | 7.730 | -1.670 | -1.670 | 0.000 | 0.000 | 0.000 | 0.000 |
610 | A | 848 | HOH | 0 | 0.019 | 0.009 | 28.611 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
611 | A | 849 | HOH | 0 | 0.018 | 0.006 | 9.922 | -1.034 | -1.034 | 0.000 | 0.000 | 0.000 | 0.000 |
612 | A | 850 | HOH | 0 | 0.008 | -0.004 | 28.562 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
613 | A | 851 | HOH | 0 | -0.006 | -0.010 | 40.141 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
614 | A | 852 | HOH | 0 | -0.022 | -0.024 | 39.092 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
615 | A | 853 | HOH | 0 | -0.032 | -0.019 | 10.448 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
616 | A | 854 | HOH | 0 | -0.019 | -0.020 | 30.373 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
617 | A | 855 | HOH | 0 | -0.011 | -0.029 | 11.521 | 1.758 | 1.758 | 0.000 | 0.000 | 0.000 | 0.000 |
618 | A | 856 | HOH | 0 | 0.021 | 0.016 | 23.233 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
619 | A | 857 | HOH | 0 | -0.046 | -0.036 | 18.060 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
620 | A | 858 | HOH | 0 | -0.004 | -0.023 | 8.666 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
621 | A | 859 | HOH | 0 | -0.048 | -0.034 | 24.596 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
622 | A | 860 | HOH | 0 | -0.020 | -0.021 | 13.943 | 0.919 | 0.919 | 0.000 | 0.000 | 0.000 | 0.000 |
623 | A | 861 | HOH | 0 | -0.020 | -0.019 | 23.334 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
624 | A | 862 | HOH | 0 | -0.001 | 0.005 | 26.083 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
625 | A | 863 | HOH | 0 | -0.011 | -0.004 | 11.725 | 0.581 | 0.581 | 0.000 | 0.000 | 0.000 | 0.000 |
626 | A | 864 | HOH | 0 | 0.010 | -0.004 | 29.883 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
627 | A | 865 | HOH | 0 | 0.003 | -0.012 | 29.513 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
628 | A | 866 | HOH | 0 | 0.023 | 0.011 | 7.643 | 3.520 | 3.520 | 0.000 | 0.000 | 0.000 | 0.000 |
629 | A | 867 | HOH | 0 | 0.010 | -0.006 | 17.947 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
630 | A | 868 | HOH | 0 | -0.008 | -0.003 | 23.496 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
631 | A | 869 | HOH | 0 | 0.000 | 0.000 | 27.674 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
632 | A | 870 | HOH | 0 | 0.038 | 0.022 | 25.354 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
633 | A | 871 | HOH | 0 | -0.041 | -0.036 | 20.247 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
634 | A | 872 | HOH | 0 | 0.030 | 0.015 | 13.214 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
635 | A | 873 | HOH | 0 | 0.019 | -0.005 | 7.474 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
636 | A | 874 | HOH | 0 | 0.030 | 0.015 | 27.881 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
637 | A | 875 | HOH | 0 | 0.009 | 0.003 | 28.154 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
638 | A | 876 | HOH | 0 | 0.008 | 0.002 | 24.200 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
639 | A | 877 | HOH | 0 | -0.048 | -0.040 | 23.317 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
640 | A | 878 | HOH | 0 | -0.047 | -0.040 | 22.104 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
641 | A | 879 | HOH | 0 | 0.010 | -0.001 | 27.996 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
642 | A | 880 | HOH | 0 | -0.016 | -0.007 | 19.065 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
643 | A | 881 | HOH | 0 | 0.015 | 0.008 | 5.836 | -4.211 | -4.211 | 0.000 | 0.000 | 0.000 | 0.000 |
644 | A | 882 | HOH | 0 | 0.022 | 0.016 | 12.687 | 1.182 | 1.182 | 0.000 | 0.000 | 0.000 | 0.000 |
645 | A | 883 | HOH | 0 | 0.036 | 0.019 | 31.157 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
647 | A | 885 | HOH | 0 | 0.001 | 0.002 | 16.831 | 0.703 | 0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
648 | A | 886 | HOH | 0 | -0.008 | -0.020 | 30.793 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
649 | A | 887 | HOH | 0 | 0.002 | 0.001 | 47.978 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
650 | A | 888 | HOH | 0 | -0.019 | -0.011 | 10.964 | 0.998 | 0.998 | 0.000 | 0.000 | 0.000 | 0.000 |
651 | A | 889 | HOH | 0 | -0.054 | -0.051 | 10.344 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
652 | A | 890 | HOH | 0 | 0.030 | 0.022 | 19.521 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
653 | A | 891 | HOH | 0 | 0.034 | 0.023 | 43.616 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
654 | A | 892 | HOH | 0 | 0.000 | 0.003 | 29.015 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
655 | A | 893 | HOH | 0 | 0.037 | 0.031 | 29.664 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
656 | A | 894 | HOH | 0 | 0.025 | 0.019 | 32.088 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
657 | B | 201 | HOH | 0 | 0.061 | 0.049 | 21.481 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
659 | B | 203 | HOH | 0 | -0.017 | -0.028 | 6.331 | -0.953 | -0.953 | 0.000 | 0.000 | 0.000 | 0.000 |
660 | B | 204 | HOH | 0 | 0.002 | -0.009 | 20.615 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
661 | B | 205 | HOH | 0 | -0.013 | -0.013 | 22.972 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
662 | B | 206 | HOH | 0 | -0.017 | -0.026 | 25.638 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
663 | B | 207 | HOH | 0 | -0.011 | -0.011 | 25.534 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
664 | B | 208 | HOH | 0 | -0.067 | -0.045 | 26.150 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
665 | B | 209 | HOH | 0 | -0.045 | -0.032 | 25.193 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
666 | B | 210 | HOH | 0 | -0.066 | -0.048 | 24.304 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
667 | B | 211 | HOH | 0 | -0.006 | -0.018 | 22.555 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
668 | B | 212 | HOH | 0 | -0.035 | -0.037 | 5.957 | 3.149 | 3.149 | 0.000 | 0.000 | 0.000 | 0.000 |
669 | B | 213 | HOH | 0 | -0.028 | -0.016 | 11.784 | -1.410 | -1.410 | 0.000 | 0.000 | 0.000 | 0.000 |
670 | B | 214 | HOH | 0 | 0.008 | 0.003 | 38.973 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
671 | B | 215 | HOH | 0 | -0.043 | -0.038 | 27.024 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
672 | B | 216 | HOH | 0 | -0.068 | -0.060 | 34.907 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
673 | B | 217 | HOH | 0 | -0.001 | 0.003 | 20.584 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
674 | B | 218 | HOH | 0 | -0.007 | -0.011 | 23.420 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
675 | B | 219 | HOH | 0 | 0.002 | 0.005 | 22.924 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
676 | B | 220 | HOH | 0 | -0.033 | -0.051 | 24.669 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
677 | B | 221 | HOH | 0 | -0.010 | -0.013 | 36.440 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
678 | B | 222 | HOH | 0 | -0.060 | -0.046 | 22.393 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
679 | B | 223 | HOH | 0 | -0.043 | -0.036 | 36.846 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
680 | B | 224 | HOH | 0 | 0.015 | 0.003 | 35.691 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
681 | B | 225 | HOH | 0 | 0.043 | 0.028 | 35.753 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
682 | B | 226 | HOH | 0 | 0.048 | 0.021 | 35.827 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
683 | B | 227 | HOH | 0 | 0.008 | 0.006 | 37.162 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
684 | B | 228 | HOH | 0 | 0.018 | 0.016 | 27.610 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
685 | B | 229 | HOH | 0 | 0.017 | 0.005 | 28.836 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
686 | B | 230 | HOH | 0 | 0.034 | 0.024 | 25.833 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |