FMODB ID: 5NR5Z
Calculation Name: 5VUC-BE-Other426
Preferred Name: Serine/threonine-protein kinase PIM1
Target Type: SINGLE PROTEIN
Ligand Name: (2z)-2-(1h-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
ligand 3-letter code: 8GR
PDB ID: 5VUC
Chain ID: BE
ChEMBL ID: CHEMBL2147
UniProt ID: P11309
Base Structure: Modeling from template (5VUC)
Registration Date: 2024-07-23
Reference: Koji Okuwaki, Naoki Watanabe, Koichiro Kato, Chiduru Watanabe, Naofumi Nakayama, Akifumi Kato, Yoshio Okiyama, Yuji Mochizuki, Tatsuya Nakano, Teruki Honma, Kaori Fukuzawa, Geometry Optimization of Ligand Binding Site of Proteins using Frozen Domain Approach with the Fragment Molecular orbital method, To be published.
Modeling method
Optimization | ABINIT-MP:FMO/FD/HF/6-31G* |
---|---|
Restraint | Partial optimization |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Manual |
Number of fragment | 271 |
LigandCharge | L06=1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603 |
Total energy (hartree)
FMO2-HF: Electronic energy | -3983869.077393 |
---|---|
FMO2-HF: Nuclear repulsion | 3874225.602732 |
FMO2-HF: Total energy | -109643.47466 |
FMO2-MP2: Total energy | -109966.39479 |
3D Structure
Ligand structure
L13
Ligand Interaction
Ligand binding energy (frag 1-269 : frag 270,271)
"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. |
-465.8939 | -439.5179 | 74.9427 | -35.4575 | -65.8612 | 0.1174 |
Interactive mode: IFIE and PIEDA for fragment #270(E:1:L13)
Summations of interaction energy for
fragment #270(E:1:L13)
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. |
-84.974 | -59.686 | 41.236 | -17.55 | -48.977 | 0.058 |
Interaction energy analysis for fragmet #270(E:1:L13)
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
8 | B | 44 | LEU | 0 | -0.029 | -0.023 | 2.644 | -1.759 | -0.536 | 1.751 | -0.453 | -2.522 | 0.007 |
9 | B | 45 | GLY | 0 | 0.050 | 0.028 | 2.610 | -4.188 | -3.231 | 1.128 | -0.515 | -1.570 | 0.008 |
10 | B | 46 | SER | 0 | -0.075 | -0.033 | 2.869 | 1.201 | 2.285 | 0.404 | 0.095 | -1.584 | 0.000 |
11 | B | 47 | GLY | 0 | 0.075 | 0.033 | 3.239 | -3.454 | -2.676 | 0.170 | -0.314 | -0.635 | -0.004 |
12 | B | 48 | GLY | 0 | -0.043 | -0.017 | 4.733 | 0.762 | 0.777 | -0.001 | -0.005 | -0.009 | 0.000 |
13 | B | 49 | PHE | 0 | 0.048 | 0.026 | 2.226 | -2.001 | -0.345 | 3.120 | -0.908 | -3.868 | 0.004 |
16 | B | 52 | VAL | 0 | 0.014 | 0.013 | 2.629 | -4.836 | -0.874 | 3.496 | -1.649 | -5.808 | 0.021 |
17 | B | 53 | TYR | 0 | -0.005 | 0.013 | 5.499 | -2.511 | -2.357 | -0.001 | -0.009 | -0.144 | 0.000 |
29 | B | 65 | ALA | 0 | 0.025 | 0.014 | 2.823 | -1.480 | 0.142 | 2.608 | -1.073 | -3.157 | 0.010 |
30 | B | 66 | ILE | 0 | -0.042 | -0.033 | 4.769 | -0.801 | -0.516 | 0.000 | -0.038 | -0.247 | 0.000 |
31 | B | 67 | LYS | 1 | 0.812 | 0.889 | 1.826 | -38.343 | -39.605 | 10.770 | -4.149 | -5.359 | 0.056 |
53 | B | 89 | GLU | -1 | -0.752 | -0.850 | 4.151 | 17.050 | 17.417 | 0.001 | -0.032 | -0.336 | 0.000 |
68 | B | 104 | ILE | 0 | -0.039 | 0.002 | 2.288 | -2.109 | -0.719 | 1.426 | -0.652 | -2.164 | 0.000 |
84 | B | 120 | LEU | 0 | 0.022 | 0.001 | 2.423 | -1.960 | -0.340 | 1.941 | -0.769 | -2.792 | 0.001 |
85 | B | 121 | GLU | -1 | -0.771 | -0.894 | 4.166 | -4.019 | -3.292 | 0.000 | -0.252 | -0.474 | -0.001 |
86 | B | 122 | ARG | 1 | 0.793 | 0.895 | 1.907 | -13.656 | -13.556 | 8.132 | -3.600 | -4.633 | -0.042 |
87 | B | 123 | PRO | 0 | 0.029 | 0.019 | 2.979 | 1.657 | 2.079 | 0.073 | 0.291 | -0.786 | -0.001 |
88 | B | 124 | GLU | -1 | -0.914 | -0.928 | 4.554 | -2.706 | -2.585 | -0.001 | -0.018 | -0.102 | 0.000 |
90 | B | 126 | VAL | 0 | -0.034 | -0.035 | 2.834 | -0.842 | -0.184 | 0.128 | -0.168 | -0.619 | -0.002 |
138 | B | 174 | LEU | 0 | -0.037 | -0.015 | 2.785 | -2.910 | -1.401 | 3.305 | -0.785 | -4.029 | 0.002 |
149 | B | 185 | ILE | 0 | -0.052 | -0.027 | 2.955 | -3.728 | -0.289 | 1.187 | -0.824 | -3.802 | 0.005 |
150 | B | 186 | ASP | -1 | -0.801 | -0.898 | 2.836 | 4.338 | 8.792 | 1.512 | -1.903 | -4.064 | -0.008 |
151 | B | 187 | PHE | 0 | -0.018 | -0.024 | 3.525 | -5.551 | -5.544 | 0.087 | 0.180 | -0.273 | 0.002 |
1 | B | 37 | GLN | 1 | 0.856 | 0.921 | 15.527 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | B | 38 | TYR | 0 | 0.098 | 0.033 | 10.816 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | B | 39 | GLN | 0 | 0.004 | 0.011 | 13.652 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | B | 40 | VAL | 0 | -0.020 | -0.013 | 12.050 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 41 | GLY | 0 | 0.005 | 0.011 | 10.630 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 42 | PRO | 0 | 0.025 | 0.004 | 8.576 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 43 | LEU | 0 | -0.017 | -0.019 | 6.839 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 50 | GLY | 0 | 0.070 | 0.045 | 6.174 | 0.629 | 0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 51 | SER | 0 | -0.050 | -0.031 | 5.224 | -1.128 | -1.128 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 54 | SER | 0 | 0.087 | 0.046 | 5.777 | 0.632 | 0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 55 | GLY | 0 | -0.029 | -0.015 | 6.748 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 56 | ILE | 0 | 0.016 | 0.027 | 8.269 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 57 | ARG | 1 | 0.846 | 0.906 | 10.892 | 0.904 | 0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 58 | VAL | 0 | -0.019 | -0.019 | 12.646 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 59 | SER | 0 | -0.041 | -0.029 | 16.327 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 60 | ASP | -1 | -0.787 | -0.889 | 14.093 | -0.687 | -0.687 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 61 | ASN | 0 | -0.052 | -0.018 | 13.965 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 62 | LEU | 0 | 0.022 | 0.028 | 8.961 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 63 | PRO | 0 | 0.046 | 0.022 | 6.495 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 64 | VAL | 0 | -0.043 | -0.021 | 5.370 | -0.551 | -0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 68 | HIS | 0 | -0.045 | -0.019 | 6.557 | -1.279 | -1.279 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 69 | VAL | 0 | -0.005 | -0.010 | 6.778 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 70 | GLU | -1 | -0.871 | -0.954 | 9.220 | 1.062 | 1.062 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 71 | LYS | 1 | 0.769 | 0.874 | 11.980 | -1.263 | -1.263 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 72 | ASP | -1 | -0.931 | -0.964 | 14.511 | 1.086 | 1.086 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 73 | ARG | 1 | 0.920 | 0.961 | 10.629 | -0.872 | -0.872 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 74 | ILE | 0 | -0.070 | -0.026 | 10.835 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 75 | SER | 0 | 0.008 | 0.022 | 10.382 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 76 | ASP | -1 | -0.846 | -0.926 | 12.340 | 1.259 | 1.259 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 77 | TRP | 0 | -0.083 | -0.053 | 13.456 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 78 | GLY | 0 | -0.010 | -0.017 | 15.252 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 79 | GLU | -1 | -0.934 | -0.974 | 16.352 | 0.815 | 0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 80 | LEU | 0 | -0.048 | -0.017 | 15.851 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 81 | PRO | 0 | 0.023 | 0.012 | 19.347 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 82 | ASN | 0 | -0.038 | -0.009 | 20.614 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 83 | GLY | 0 | 0.053 | 0.030 | 22.799 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 84 | THR | 0 | -0.063 | -0.045 | 19.231 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 85 | ARG | 1 | 0.976 | 0.989 | 18.690 | -1.019 | -1.019 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 86 | VAL | 0 | -0.018 | -0.003 | 13.750 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 87 | PRO | 0 | 0.059 | 0.038 | 9.880 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 88 | MET | 0 | 0.065 | 0.032 | 11.728 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 90 | VAL | 0 | 0.008 | 0.004 | 8.822 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 91 | VAL | 0 | -0.019 | -0.014 | 10.862 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 92 | LEU | 0 | -0.034 | -0.023 | 10.428 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 93 | LEU | 0 | 0.041 | 0.014 | 5.814 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 94 | LYS | 1 | 0.895 | 0.954 | 10.146 | -1.711 | -1.711 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 95 | LYS | 1 | 0.881 | 0.963 | 13.034 | -1.264 | -1.264 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 96 | VAL | 0 | 0.039 | 0.032 | 10.695 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 97 | SER | 0 | -0.041 | -0.016 | 12.095 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 98 | SER | 0 | 0.356 | 0.019 | 12.954 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 99 | GLY | 0 | -0.117 | 0.020 | 13.434 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 100 | PHE | 0 | -0.511 | -0.036 | 13.443 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 101 | SER | 0 | 0.257 | -0.007 | 12.285 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 102 | GLY | 0 | 0.093 | 0.046 | 11.048 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 103 | VAL | 0 | -0.010 | 0.005 | 8.247 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 105 | ARG | 1 | 0.910 | 0.931 | 5.625 | 1.776 | 1.776 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 106 | LEU | 0 | -0.035 | -0.018 | 5.943 | -0.862 | -0.862 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 107 | LEU | 0 | -0.089 | -0.051 | 7.185 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 108 | ASP | -1 | -0.897 | -0.943 | 9.323 | 0.818 | 0.818 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 109 | TRP | 0 | -0.063 | -0.042 | 9.810 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 110 | PHE | 0 | -0.002 | 0.006 | 12.052 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 111 | GLU | -1 | -0.844 | -0.924 | 14.006 | 1.584 | 1.584 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 112 | ARG | 1 | 0.898 | 0.952 | 15.396 | -1.592 | -1.592 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 113 | PRO | 0 | 0.016 | -0.013 | 17.874 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 114 | ASP | -1 | -0.853 | -0.924 | 17.410 | 0.917 | 0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 115 | SER | 0 | -0.003 | 0.004 | 12.925 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 116 | PHE | 0 | 0.003 | 0.005 | 11.297 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 117 | VAL | 0 | -0.028 | -0.014 | 10.262 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 118 | LEU | 0 | 0.011 | -0.003 | 6.224 | -0.784 | -0.784 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 119 | ILE | 0 | -0.044 | -0.011 | 7.262 | 0.575 | 0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 125 | PRO | 0 | 0.007 | -0.003 | 7.316 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 127 | GLN | 0 | 0.014 | 0.008 | 6.096 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 128 | ASP | -1 | -0.777 | -0.847 | 5.416 | -1.953 | -1.953 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 129 | LEU | 0 | 0.023 | 0.002 | 7.207 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 130 | PHE | 0 | 0.015 | 0.020 | 9.560 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 131 | ASP | -1 | -0.871 | -0.943 | 8.172 | -2.189 | -2.189 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 132 | PHE | 0 | -0.061 | -0.026 | 11.015 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 133 | ILE | 0 | 0.010 | -0.009 | 12.849 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 134 | THR | 0 | -0.056 | -0.016 | 13.658 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 135 | GLU | -1 | -0.992 | -0.997 | 13.296 | -1.115 | -1.115 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 136 | ARG | 1 | 0.784 | 0.877 | 16.503 | 0.787 | 0.787 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 137 | GLY | 0 | -0.024 | 0.002 | 18.552 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 138 | ALA | 0 | -0.037 | -0.027 | 19.476 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 139 | LEU | 0 | -0.008 | 0.001 | 16.808 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 140 | GLN | 0 | 0.025 | 0.001 | 21.229 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 141 | GLU | -1 | -0.735 | -0.855 | 23.034 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 142 | GLU | -1 | -0.862 | -0.906 | 24.128 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 143 | LEU | 0 | 0.031 | 0.027 | 17.472 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 144 | ALA | 0 | 0.008 | -0.007 | 19.737 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 145 | ARG | 1 | 0.884 | 0.927 | 20.751 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 146 | SER | 0 | 0.052 | 0.040 | 18.437 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 147 | PHE | 0 | -0.003 | -0.015 | 14.738 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 148 | PHE | 0 | 0.052 | 0.004 | 17.075 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 149 | TRP | 0 | 0.022 | 0.017 | 19.188 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 150 | GLN | 0 | 0.014 | 0.000 | 14.822 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 151 | VAL | 0 | 0.006 | 0.010 | 13.881 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 152 | LEU | 0 | -0.002 | -0.006 | 15.560 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 153 | GLU | -1 | -0.875 | -0.922 | 17.445 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 154 | ALA | 0 | -0.030 | -0.001 | 12.332 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 155 | VAL | 0 | 0.012 | -0.009 | 14.422 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 156 | ARG | 1 | 0.887 | 0.943 | 15.738 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 157 | HIS | 0 | -0.031 | -0.007 | 13.448 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 158 | CYS | 0 | -0.017 | -0.003 | 12.489 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 159 | HIS | 0 | 0.022 | 0.010 | 15.374 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 160 | ASN | 0 | -0.046 | -0.012 | 18.592 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 161 | CYS | 0 | -0.048 | 0.000 | 16.411 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 162 | GLY | 0 | -0.033 | -0.026 | 18.413 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 163 | VAL | 0 | -0.060 | -0.032 | 12.369 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 164 | LEU | 0 | -0.041 | -0.015 | 14.904 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 165 | HIS | 0 | 0.004 | -0.009 | 7.053 | -0.751 | -0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 166 | ARG | 1 | 0.722 | 0.836 | 10.532 | -1.224 | -1.224 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 167 | ASP | -1 | -0.741 | -0.851 | 7.089 | 0.581 | 0.581 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 168 | ILE | 0 | -0.014 | -0.002 | 9.080 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 169 | LYS | 1 | 0.878 | 0.929 | 6.229 | 0.676 | 0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 170 | ASP | -1 | -0.759 | -0.874 | 10.651 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 171 | GLU | -1 | -0.904 | -0.968 | 5.728 | -2.434 | -2.434 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 172 | ASN | 0 | -0.118 | -0.068 | 5.219 | 0.724 | 0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 173 | ILE | 0 | -0.010 | -0.009 | 7.327 | 0.574 | 0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 175 | ILE | 0 | 0.047 | 0.015 | 7.126 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 176 | ASP | -1 | -0.903 | -0.964 | 8.171 | -2.312 | -2.312 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 177 | LEU | 0 | 0.017 | -0.008 | 9.158 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 178 | ASN | 0 | -0.010 | 0.001 | 11.520 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 179 | ARG | 1 | 0.921 | 0.958 | 12.423 | 1.226 | 1.226 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 180 | GLY | 0 | 0.068 | 0.047 | 13.334 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 181 | GLU | -1 | -1.001 | -0.989 | 11.757 | -0.874 | -0.874 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 182 | LEU | 0 | -0.006 | 0.004 | 10.587 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 183 | LYS | 1 | 0.822 | 0.915 | 6.509 | 1.574 | 1.574 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 184 | LEU | 0 | 0.021 | 0.008 | 7.897 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 188 | GLY | 0 | -0.024 | -0.015 | 5.448 | -1.456 | -1.456 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 189 | SER | 0 | 0.043 | 0.029 | 6.710 | -1.311 | -1.311 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 190 | GLY | 0 | 0.017 | 0.028 | 9.003 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 191 | ALA | 0 | -0.014 | -0.013 | 11.308 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 192 | LEU | 0 | 0.012 | 0.002 | 14.675 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 193 | LEU | 0 | -0.032 | 0.005 | 17.340 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 194 | LYS | 1 | 0.887 | 0.955 | 19.335 | -0.771 | -0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 195 | ASP | -1 | -0.795 | -0.876 | 22.772 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 196 | THR | 0 | -0.058 | -0.033 | 25.379 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 197 | VAL | 0 | -0.053 | -0.022 | 24.020 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 198 | TYR | 0 | -0.029 | -0.040 | 18.425 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 199 | THR | 0 | 0.015 | -0.017 | 21.153 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 200 | ASP | -1 | -0.861 | -0.909 | 16.141 | 0.988 | 0.988 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 201 | PHE | 0 | -0.037 | -0.028 | 13.732 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 202 | ASP | -1 | -0.936 | -0.957 | 10.356 | 0.710 | 0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 203 | GLY | 0 | 0.057 | 0.060 | 9.725 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 204 | THR | 0 | -0.006 | -0.026 | 9.302 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 205 | ARG | 1 | 0.851 | 0.903 | 11.310 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 206 | VAL | 0 | 0.052 | 0.065 | 13.192 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 207 | TYR | 0 | 0.062 | 0.027 | 12.337 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 208 | SER | 0 | -0.110 | -0.084 | 15.496 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 209 | PRO | 0 | 0.010 | 0.010 | 17.282 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 210 | PRO | 0 | 0.062 | 0.015 | 20.853 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 211 | GLU | -1 | -0.811 | -0.902 | 22.929 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 212 | TRP | 0 | -0.011 | 0.007 | 18.025 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 213 | ILE | 0 | -0.004 | 0.008 | 19.333 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 214 | ARG | 1 | 0.867 | 0.943 | 22.631 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 215 | TYR | 0 | -0.046 | -0.038 | 25.509 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 216 | HIS | 0 | 0.035 | 0.031 | 21.380 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 217 | ARG | 1 | 0.895 | 0.940 | 23.031 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 218 | TYR | 0 | -0.004 | -0.023 | 16.679 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 219 | HIS | 0 | 0.015 | 0.009 | 22.358 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 220 | GLY | 0 | 0.061 | 0.017 | 19.254 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 221 | ARG | 1 | 0.881 | 0.908 | 19.372 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 222 | SER | 0 | 0.045 | 0.023 | 21.347 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 223 | ALA | 0 | 0.039 | 0.027 | 18.471 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 224 | ALA | 0 | 0.007 | 0.005 | 16.988 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 225 | VAL | 0 | 0.037 | 0.039 | 18.007 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 226 | TRP | 0 | 0.006 | 0.016 | 18.679 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 227 | SER | 0 | -0.037 | -0.039 | 15.041 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 228 | LEU | 0 | 0.009 | -0.001 | 16.775 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 229 | GLY | 0 | 0.046 | 0.013 | 18.541 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 230 | ILE | 0 | -0.062 | -0.022 | 16.514 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 231 | LEU | 0 | 0.025 | 0.019 | 14.645 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 232 | LEU | 0 | -0.008 | 0.004 | 17.412 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 233 | TYR | 0 | -0.076 | -0.114 | 20.675 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 234 | ASP | -1 | -0.843 | -0.935 | 15.403 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 235 | MET | 0 | -0.036 | 0.003 | 16.257 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 236 | VAL | 0 | -0.007 | -0.010 | 19.410 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 237 | CYS | 0 | -0.144 | -0.076 | 22.031 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 238 | GLY | 0 | 0.000 | 0.002 | 19.582 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 239 | ASP | -1 | -0.855 | -0.913 | 17.144 | -0.520 | -0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 240 | ILE | 0 | 0.018 | 0.010 | 14.747 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 241 | PRO | 0 | -0.118 | -0.057 | 18.146 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 242 | PHE | 0 | -0.048 | -0.043 | 19.794 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 243 | GLU | -1 | -0.897 | -0.952 | 16.271 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 244 | HIS | 0 | -0.031 | 0.003 | 18.896 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 245 | ASP | -1 | -0.748 | -0.875 | 20.432 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 246 | GLU | -1 | -0.923 | -0.984 | 22.526 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 247 | GLU | -1 | -0.898 | -0.955 | 22.908 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 248 | ILE | 0 | 0.019 | 0.028 | 18.947 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 249 | ILE | 0 | -0.080 | -0.046 | 23.458 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 250 | ARG | 1 | 0.889 | 0.956 | 26.517 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 251 | GLY | 0 | 0.035 | 0.014 | 26.341 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 252 | GLN | 0 | -0.091 | -0.045 | 27.403 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 253 | VAL | 0 | 0.059 | 0.044 | 25.610 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 254 | PHE | 0 | 0.018 | 0.021 | 27.033 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 255 | PHE | 0 | 0.041 | 0.053 | 26.230 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 256 | ARG | 1 | 0.937 | 0.984 | 21.602 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 257 | GLN | 0 | 0.020 | 0.019 | 25.125 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 258 | ARG | 1 | 0.929 | 0.957 | 28.162 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 259 | VAL | 0 | 0.037 | 0.026 | 26.879 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 260 | SER | 0 | -0.090 | -0.071 | 29.988 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 261 | SER | 0 | 0.024 | -0.012 | 31.720 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 262 | GLU | -1 | -0.901 | -0.948 | 32.411 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 263 | CYS | 0 | 0.055 | 0.032 | 26.807 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 264 | GLN | 0 | -0.041 | -0.015 | 28.322 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 265 | HIS | 0 | -0.016 | 0.008 | 29.615 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 266 | LEU | 0 | 0.042 | 0.026 | 25.624 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 267 | ILE | 0 | 0.030 | 0.012 | 24.193 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 268 | ARG | 1 | 0.839 | 0.895 | 25.944 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 269 | TRP | 0 | -0.026 | 0.010 | 28.554 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 270 | CYS | 0 | -0.016 | -0.015 | 23.111 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 271 | LEU | 0 | -0.038 | -0.013 | 21.758 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 272 | ALA | 0 | 0.034 | 0.032 | 25.304 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 273 | LEU | 0 | 0.004 | -0.004 | 26.941 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 274 | ARG | 1 | 0.863 | 0.944 | 27.901 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 275 | PRO | 0 | 0.044 | 0.007 | 25.785 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 276 | SER | 0 | -0.029 | -0.030 | 27.173 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 277 | ASP | -1 | -0.899 | -0.941 | 29.999 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 278 | ARG | 1 | 0.681 | 0.821 | 23.211 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 279 | PRO | 0 | 0.004 | 0.038 | 25.924 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 280 | THR | 0 | -0.001 | -0.016 | 25.968 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 281 | PHE | 0 | 0.024 | -0.017 | 19.349 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 282 | GLU | -1 | -0.950 | -0.968 | 24.412 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 283 | GLU | -1 | -0.881 | -0.949 | 27.470 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 284 | ILE | 0 | -0.034 | -0.015 | 23.194 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 285 | GLN | 0 | -0.047 | -0.049 | 22.174 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 286 | ASN | 0 | -0.008 | 0.002 | 26.286 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 287 | HIS | 0 | -0.051 | -0.020 | 28.919 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 288 | PRO | 0 | 0.017 | -0.003 | 30.300 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 289 | TRP | 0 | 0.046 | 0.010 | 23.514 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 290 | MET | 0 | -0.110 | -0.036 | 23.265 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 291 | GLN | 0 | -0.030 | 0.004 | 27.257 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 292 | ASP | -1 | -0.947 | -0.976 | 28.833 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 293 | VAL | 0 | -0.057 | -0.016 | 22.390 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 294 | LEU | 0 | 0.005 | 0.018 | 22.381 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 295 | LEU | 0 | -0.016 | -0.021 | 21.650 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 296 | PRO | 0 | 0.024 | 0.006 | 16.126 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 297 | GLN | 0 | 0.009 | 0.003 | 17.582 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 298 | GLU | -1 | -0.851 | -0.917 | 19.162 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 299 | THR | 0 | -0.029 | -0.045 | 17.772 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 300 | ALA | 0 | -0.012 | -0.021 | 16.493 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 301 | GLU | -1 | -0.935 | -0.969 | 17.962 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 302 | ILE | 0 | -0.071 | -0.018 | 21.274 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 303 | HIS | 0 | -0.082 | -0.065 | 19.165 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 304 | LEU | 0 | -0.108 | -0.039 | 13.807 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 305 | HIS | -1 | -0.953 | -0.943 | 16.328 | -0.626 | -0.626 | 0.000 | 0.000 | 0.000 | 0.000 |