FMODB ID: M9RLZ
Calculation Name: 5VUC-BE-Xray515
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: X-ray
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 | Gaussian09:ONIOM(HF/6-31G*:UFF) |
---|---|
Restraint | Partial optimization |
Protonation | MOE:AddH |
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. 23Q3 / 20221111(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3983994.122142 |
---|---|
FMO2-HF: Nuclear repulsion | 3874366.709343 |
FMO2-HF: Total energy | -109627.412799 |
FMO2-MP2: Total energy | -109950.333378 |
3D Structure
Ligand structure
L06
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. |
-466.6692 | -444.8264 | 86.2312 | -38.1128 | -69.9612 | 0.1113 |
Interactive mode: IFIE and PIEDA for fragment #270(E:1:L06)
Summations of interaction energy for
fragment #270(E:1:L06)
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. |
-80.667 | -60.372 | 52.685 | -20.012 | -52.961 | 0.071 |
Interaction energy analysis for fragmet #270(E:1:L06)
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 | -0.030 | -0.023 | 2.471 | -1.538 | -0.399 | 2.130 | -0.564 | -2.705 | 0.011 |
9 | B | 45 | GLY | 0 | 0.048 | 0.027 | 2.726 | -4.168 | -2.941 | 0.761 | -0.475 | -1.513 | 0.008 |
10 | B | 46 | SER | 0 | -0.074 | -0.033 | 2.703 | 1.260 | 2.270 | 0.711 | -0.074 | -1.646 | -0.001 |
11 | B | 47 | GLY | 0 | 0.075 | 0.033 | 3.230 | -3.543 | -2.756 | 0.230 | -0.301 | -0.715 | -0.005 |
12 | B | 48 | GLY | 0 | -0.042 | -0.017 | 4.736 | 0.825 | 0.848 | -0.001 | -0.006 | -0.017 | 0.000 |
13 | B | 49 | PHE | 0 | 0.048 | 0.026 | 2.249 | -1.822 | -0.596 | 4.226 | -1.099 | -4.352 | 0.005 |
16 | B | 52 | VAL | 0 | 0.009 | 0.011 | 2.611 | -4.105 | -0.287 | 3.780 | -1.770 | -5.827 | 0.023 |
17 | B | 53 | TYR | 0 | -0.006 | 0.014 | 5.540 | -2.503 | -2.348 | -0.001 | -0.007 | -0.147 | 0.000 |
29 | B | 65 | ALA | 0 | 0.032 | 0.026 | 2.866 | -1.508 | 0.415 | 2.344 | -1.111 | -3.156 | 0.011 |
30 | B | 66 | ILE | 0 | -0.044 | -0.033 | 4.767 | -1.130 | -0.851 | 0.000 | -0.036 | -0.243 | 0.000 |
31 | B | 67 | LYS | 1 | 0.827 | 0.893 | 1.750 | -36.037 | -39.039 | 13.601 | -4.910 | -5.688 | 0.056 |
53 | B | 89 | GLU | -1 | -0.758 | -0.861 | 3.997 | 16.351 | 16.773 | 0.004 | -0.057 | -0.369 | 0.000 |
68 | B | 104 | ILE | 0 | -0.031 | 0.006 | 2.224 | -2.118 | -0.795 | 2.014 | -0.809 | -2.528 | 0.001 |
84 | B | 120 | LEU | 0 | 0.022 | 0.001 | 2.280 | -1.806 | -0.567 | 3.003 | -0.978 | -3.264 | 0.002 |
85 | B | 121 | GLU | -1 | -0.790 | -0.908 | 4.066 | -3.680 | -2.582 | 0.001 | -0.449 | -0.649 | -0.001 |
86 | B | 122 | ARG | 1 | 0.806 | 0.897 | 1.793 | -15.286 | -17.258 | 11.982 | -4.943 | -5.067 | -0.045 |
87 | B | 123 | PRO | 0 | 0.032 | 0.024 | 2.790 | 1.404 | 1.640 | 0.150 | 0.564 | -0.949 | -0.002 |
88 | B | 124 | GLU | -1 | -0.938 | -0.951 | 4.538 | -1.550 | -1.406 | -0.001 | -0.019 | -0.124 | 0.000 |
90 | B | 126 | VAL | 0 | -0.032 | -0.033 | 2.647 | -0.791 | -0.093 | 0.237 | -0.204 | -0.731 | -0.002 |
136 | B | 172 | ASN | 0 | -0.120 | -0.068 | 5.561 | 0.281 | 0.523 | -0.001 | -0.008 | -0.234 | 0.000 |
138 | B | 174 | LEU | 0 | -0.035 | -0.015 | 2.756 | -2.647 | -1.494 | 4.177 | -0.890 | -4.439 | 0.004 |
149 | B | 185 | ILE | 0 | -0.053 | -0.027 | 2.957 | -3.947 | -0.390 | 1.205 | -0.848 | -3.914 | 0.005 |
150 | B | 186 | ASP | -1 | -0.817 | -0.905 | 2.663 | 5.442 | 9.480 | 1.989 | -1.704 | -4.323 | -0.001 |
151 | B | 187 | PHE | 0 | -0.021 | -0.026 | 3.352 | -5.184 | -5.652 | 0.144 | 0.686 | -0.361 | 0.002 |
1 | B | 37 | GLN | 1 | 0.857 | 0.921 | 15.474 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | B | 38 | TYR | 0 | 0.098 | 0.032 | 10.754 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | B | 39 | GLN | 0 | 0.005 | 0.011 | 13.756 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | B | 40 | VAL | 0 | -0.020 | -0.014 | 12.016 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 41 | GLY | 0 | 0.006 | 0.011 | 10.669 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 42 | PRO | 0 | 0.025 | 0.005 | 8.634 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 43 | LEU | 0 | -0.018 | -0.019 | 6.620 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 50 | GLY | 0 | 0.071 | 0.046 | 6.095 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 51 | SER | 0 | -0.051 | -0.032 | 5.008 | -1.281 | -1.281 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 54 | SER | 0 | 0.091 | 0.048 | 5.851 | 1.042 | 1.042 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 55 | GLY | 0 | -0.024 | -0.011 | 6.798 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 56 | ILE | 0 | 0.017 | 0.040 | 8.390 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 57 | ARG | 1 | 0.847 | 0.907 | 10.990 | 0.578 | 0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 58 | VAL | 0 | -0.018 | -0.018 | 12.579 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 59 | SER | 0 | -0.041 | -0.029 | 16.256 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 60 | ASP | -1 | -0.786 | -0.888 | 14.008 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 61 | ASN | 0 | -0.052 | -0.018 | 14.014 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 62 | LEU | 0 | 0.022 | 0.028 | 8.869 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 63 | PRO | 0 | 0.053 | 0.022 | 6.490 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 64 | VAL | 0 | -0.042 | -0.020 | 5.298 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 68 | HIS | 0 | -0.039 | -0.014 | 6.613 | -0.932 | -0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 69 | VAL | 0 | -0.007 | -0.011 | 6.416 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 70 | GLU | -1 | -0.870 | -0.954 | 8.859 | 0.683 | 0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 71 | LYS | 1 | 0.770 | 0.875 | 11.668 | -0.990 | -0.990 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 72 | ASP | -1 | -0.930 | -0.964 | 14.196 | 0.752 | 0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 73 | ARG | 1 | 0.920 | 0.961 | 10.710 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 74 | ILE | 0 | -0.070 | -0.026 | 10.620 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 75 | SER | 0 | 0.009 | 0.023 | 10.330 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 76 | ASP | -1 | -0.846 | -0.926 | 12.219 | 1.141 | 1.141 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 77 | TRP | 0 | -0.084 | -0.054 | 13.291 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 78 | GLY | 0 | -0.009 | -0.016 | 15.102 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 79 | GLU | -1 | -0.933 | -0.974 | 16.193 | 0.714 | 0.714 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 80 | LEU | 0 | -0.049 | -0.017 | 15.752 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 81 | PRO | 0 | 0.024 | 0.013 | 19.228 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 82 | ASN | 0 | -0.039 | -0.010 | 20.504 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 83 | GLY | 0 | 0.054 | 0.030 | 22.683 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 84 | THR | 0 | -0.064 | -0.046 | 19.149 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 85 | ARG | 1 | 0.978 | 0.990 | 18.571 | -0.856 | -0.856 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 86 | VAL | 0 | -0.019 | -0.004 | 13.651 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 87 | PRO | 0 | 0.058 | 0.038 | 9.749 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 88 | MET | 0 | 0.065 | 0.032 | 11.543 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 90 | VAL | 0 | 0.007 | 0.004 | 8.661 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 91 | VAL | 0 | -0.019 | -0.014 | 10.751 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 92 | LEU | 0 | -0.033 | -0.022 | 10.261 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 93 | LEU | 0 | 0.042 | 0.014 | 5.628 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 94 | LYS | 1 | 0.894 | 0.953 | 10.087 | -1.575 | -1.575 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 95 | LYS | 1 | 0.881 | 0.963 | 12.938 | -1.209 | -1.209 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 96 | VAL | 0 | 0.040 | 0.032 | 10.663 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 97 | SER | 0 | -0.041 | -0.016 | 11.987 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 98 | SER | 0 | 0.354 | 0.017 | 12.848 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 99 | GLY | 0 | -0.117 | 0.018 | 13.375 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 100 | PHE | 0 | -0.509 | -0.033 | 13.376 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 101 | SER | 0 | 0.256 | -0.007 | 12.232 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 102 | GLY | 0 | 0.096 | 0.047 | 11.027 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 103 | VAL | 0 | -0.010 | 0.005 | 8.255 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 105 | ARG | 1 | 0.914 | 0.936 | 5.568 | 1.335 | 1.335 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 106 | LEU | 0 | -0.029 | -0.012 | 5.772 | -0.895 | -0.895 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 107 | LEU | 0 | -0.087 | -0.050 | 7.099 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 108 | ASP | -1 | -0.897 | -0.943 | 9.154 | 0.755 | 0.755 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 109 | TRP | 0 | -0.063 | -0.042 | 9.664 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 110 | PHE | 0 | -0.001 | 0.006 | 11.926 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 111 | GLU | -1 | -0.845 | -0.924 | 14.007 | 1.330 | 1.330 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 112 | ARG | 1 | 0.897 | 0.952 | 15.447 | -1.241 | -1.241 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 113 | PRO | 0 | 0.017 | -0.012 | 17.885 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 114 | ASP | -1 | -0.853 | -0.924 | 17.280 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 115 | SER | 0 | -0.003 | 0.004 | 12.645 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 116 | PHE | 0 | 0.004 | 0.005 | 11.253 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 117 | VAL | 0 | -0.029 | -0.015 | 10.308 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 118 | LEU | 0 | 0.012 | -0.002 | 6.172 | -0.635 | -0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 119 | ILE | 0 | -0.043 | -0.008 | 7.168 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 125 | PRO | 0 | 0.003 | -0.006 | 7.314 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 127 | GLN | 0 | 0.013 | 0.007 | 5.959 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 128 | ASP | -1 | -0.778 | -0.847 | 5.579 | -1.803 | -1.803 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 129 | LEU | 0 | 0.024 | 0.003 | 7.317 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 130 | PHE | 0 | 0.014 | 0.019 | 9.560 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 131 | ASP | -1 | -0.871 | -0.943 | 8.246 | -2.080 | -2.080 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 132 | PHE | 0 | -0.060 | -0.026 | 11.109 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 133 | ILE | 0 | 0.010 | -0.010 | 12.912 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 134 | THR | 0 | -0.056 | -0.016 | 13.810 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 135 | GLU | -1 | -0.992 | -0.997 | 13.276 | -0.919 | -0.919 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 136 | ARG | 1 | 0.784 | 0.877 | 16.486 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 137 | GLY | 0 | -0.024 | 0.002 | 18.639 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 138 | ALA | 0 | -0.037 | -0.027 | 19.579 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 139 | LEU | 0 | -0.008 | 0.001 | 16.914 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 140 | GLN | 0 | 0.025 | 0.001 | 21.324 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 141 | GLU | -1 | -0.735 | -0.856 | 23.005 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 142 | GLU | -1 | -0.863 | -0.907 | 24.033 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 143 | LEU | 0 | 0.032 | 0.028 | 17.397 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 144 | ALA | 0 | 0.008 | -0.007 | 19.674 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 145 | ARG | 1 | 0.884 | 0.927 | 20.708 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 146 | SER | 0 | 0.052 | 0.040 | 18.274 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 147 | PHE | 0 | -0.003 | -0.015 | 14.661 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 148 | PHE | 0 | 0.052 | 0.004 | 16.985 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 149 | TRP | 0 | 0.022 | 0.017 | 19.214 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 150 | GLN | 0 | 0.014 | 0.000 | 14.623 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 151 | VAL | 0 | 0.006 | 0.010 | 13.841 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 152 | LEU | 0 | -0.002 | -0.006 | 15.624 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 153 | GLU | -1 | -0.874 | -0.922 | 17.474 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 154 | ALA | 0 | -0.029 | -0.001 | 12.373 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 155 | VAL | 0 | 0.011 | -0.009 | 14.303 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 156 | ARG | 1 | 0.887 | 0.944 | 15.622 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 157 | HIS | 0 | -0.031 | -0.007 | 13.425 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 158 | CYS | 0 | -0.017 | -0.003 | 12.328 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 159 | HIS | 0 | 0.023 | 0.011 | 15.244 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 160 | ASN | 0 | -0.046 | -0.012 | 18.435 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 161 | CYS | 0 | -0.048 | 0.000 | 16.387 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 162 | GLY | 0 | -0.033 | -0.026 | 18.262 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 163 | VAL | 0 | -0.060 | -0.032 | 12.206 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 164 | LEU | 0 | -0.042 | -0.015 | 14.717 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 165 | HIS | 0 | 0.005 | -0.009 | 6.910 | -0.769 | -0.769 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 166 | ARG | 1 | 0.721 | 0.835 | 10.540 | -1.145 | -1.145 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 167 | ASP | -1 | -0.741 | -0.851 | 7.379 | 0.682 | 0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 168 | ILE | 0 | -0.014 | -0.002 | 9.402 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 169 | LYS | 1 | 0.877 | 0.929 | 6.291 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 170 | ASP | -1 | -0.759 | -0.874 | 10.848 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 171 | GLU | -1 | -0.901 | -0.967 | 5.857 | -2.123 | -2.123 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 173 | ILE | 0 | -0.012 | -0.010 | 7.412 | 0.601 | 0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 175 | ILE | 0 | 0.046 | 0.014 | 7.062 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 176 | ASP | -1 | -0.900 | -0.963 | 8.033 | -1.423 | -1.423 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 177 | LEU | 0 | 0.017 | -0.008 | 9.026 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 178 | ASN | 0 | -0.011 | 0.001 | 11.360 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 179 | ARG | 1 | 0.921 | 0.958 | 12.243 | 0.754 | 0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 180 | GLY | 0 | 0.067 | 0.047 | 13.199 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 181 | GLU | -1 | -1.001 | -0.989 | 11.558 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 182 | LEU | 0 | -0.007 | 0.004 | 10.406 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 183 | LYS | 1 | 0.815 | 0.911 | 6.470 | 0.909 | 0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 184 | LEU | 0 | 0.020 | 0.007 | 7.914 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 188 | GLY | 0 | -0.026 | -0.016 | 5.243 | -1.543 | -1.543 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 189 | SER | 0 | 0.042 | 0.029 | 6.642 | -1.360 | -1.360 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 190 | GLY | 0 | 0.017 | 0.029 | 9.061 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 191 | ALA | 0 | -0.014 | -0.014 | 11.103 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 192 | LEU | 0 | 0.011 | 0.002 | 14.472 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 193 | LEU | 0 | -0.032 | 0.005 | 17.147 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 194 | LYS | 1 | 0.887 | 0.955 | 19.143 | -0.723 | -0.723 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 195 | ASP | -1 | -0.795 | -0.875 | 22.575 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 196 | THR | 0 | -0.058 | -0.033 | 25.178 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 197 | VAL | 0 | -0.054 | -0.022 | 24.131 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 198 | TYR | 0 | -0.029 | -0.040 | 18.393 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 199 | THR | 0 | 0.015 | -0.017 | 21.226 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 200 | ASP | -1 | -0.861 | -0.909 | 16.166 | 0.888 | 0.888 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 201 | PHE | 0 | -0.037 | -0.028 | 13.986 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 202 | ASP | -1 | -0.937 | -0.957 | 10.382 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 203 | GLY | 0 | 0.058 | 0.060 | 9.936 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 204 | THR | 0 | -0.006 | -0.027 | 9.344 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 205 | ARG | 1 | 0.851 | 0.903 | 11.312 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 206 | VAL | 0 | 0.052 | 0.065 | 13.205 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 207 | TYR | 0 | 0.062 | 0.027 | 12.450 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 208 | SER | 0 | -0.109 | -0.083 | 15.571 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 209 | PRO | 0 | 0.010 | 0.009 | 17.482 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 210 | PRO | 0 | 0.062 | 0.015 | 21.135 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 211 | GLU | -1 | -0.812 | -0.903 | 23.159 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 212 | TRP | 0 | -0.011 | 0.008 | 18.062 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 213 | ILE | 0 | -0.005 | 0.008 | 19.302 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 214 | ARG | 1 | 0.868 | 0.943 | 22.583 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 215 | TYR | 0 | -0.046 | -0.038 | 25.712 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 216 | HIS | 0 | 0.035 | 0.031 | 21.410 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 217 | ARG | 1 | 0.895 | 0.940 | 23.163 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 218 | TYR | 0 | -0.004 | -0.023 | 16.820 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 219 | HIS | 0 | 0.015 | 0.009 | 22.516 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 220 | GLY | 0 | 0.061 | 0.017 | 19.407 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 221 | ARG | 1 | 0.881 | 0.908 | 19.449 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 222 | SER | 0 | 0.044 | 0.023 | 21.344 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 223 | ALA | 0 | 0.039 | 0.027 | 18.711 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 224 | ALA | 0 | 0.007 | 0.006 | 17.256 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 225 | VAL | 0 | 0.038 | 0.039 | 18.208 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 226 | TRP | 0 | 0.006 | 0.016 | 18.992 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 227 | SER | 0 | -0.037 | -0.039 | 15.365 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 228 | LEU | 0 | 0.009 | -0.001 | 16.664 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 229 | GLY | 0 | 0.046 | 0.013 | 18.862 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 230 | ILE | 0 | -0.062 | -0.021 | 16.653 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 231 | LEU | 0 | 0.025 | 0.019 | 14.896 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 232 | LEU | 0 | -0.009 | 0.003 | 17.610 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 233 | TYR | 0 | -0.076 | -0.114 | 20.822 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 234 | ASP | -1 | -0.843 | -0.936 | 15.603 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 235 | MET | 0 | -0.035 | 0.003 | 16.394 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 236 | VAL | 0 | -0.007 | -0.010 | 19.575 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 237 | CYS | 0 | -0.143 | -0.076 | 22.222 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 238 | GLY | 0 | -0.001 | 0.002 | 19.770 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 239 | ASP | -1 | -0.855 | -0.913 | 17.244 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 240 | ILE | 0 | 0.019 | 0.010 | 14.816 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 241 | PRO | 0 | -0.118 | -0.058 | 18.261 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 242 | PHE | 0 | -0.048 | -0.043 | 19.867 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 243 | GLU | -1 | -0.897 | -0.953 | 16.255 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 244 | HIS | 0 | -0.031 | 0.003 | 18.856 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 245 | ASP | -1 | -0.749 | -0.875 | 20.364 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 246 | GLU | -1 | -0.924 | -0.985 | 22.478 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 247 | GLU | -1 | -0.898 | -0.955 | 22.909 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 248 | ILE | 0 | 0.019 | 0.028 | 18.949 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 249 | ILE | 0 | -0.080 | -0.047 | 23.477 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 250 | ARG | 1 | 0.888 | 0.956 | 26.521 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 251 | GLY | 0 | 0.036 | 0.015 | 26.402 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 252 | GLN | 0 | -0.092 | -0.045 | 27.462 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 253 | VAL | 0 | 0.059 | 0.044 | 25.732 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 254 | PHE | 0 | 0.019 | 0.021 | 27.129 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 255 | PHE | 0 | 0.041 | 0.053 | 26.405 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 256 | ARG | 1 | 0.937 | 0.984 | 21.679 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 257 | GLN | 0 | 0.020 | 0.018 | 25.296 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 258 | ARG | 1 | 0.928 | 0.957 | 28.325 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 259 | VAL | 0 | 0.038 | 0.027 | 27.066 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 260 | SER | 0 | -0.091 | -0.071 | 30.139 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 261 | SER | 0 | 0.024 | -0.012 | 31.883 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 262 | GLU | -1 | -0.901 | -0.948 | 32.516 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 263 | CYS | 0 | 0.055 | 0.032 | 26.971 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 264 | GLN | 0 | -0.041 | -0.016 | 28.521 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 265 | HIS | 0 | -0.016 | 0.008 | 29.788 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 266 | LEU | 0 | 0.042 | 0.027 | 25.590 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 267 | ILE | 0 | 0.030 | 0.012 | 24.356 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 268 | ARG | 1 | 0.839 | 0.896 | 26.207 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 269 | TRP | 0 | -0.026 | 0.010 | 28.701 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 270 | CYS | 0 | -0.016 | -0.015 | 23.441 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 271 | LEU | 0 | -0.038 | -0.014 | 21.887 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 272 | ALA | 0 | 0.034 | 0.033 | 25.638 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 273 | LEU | 0 | 0.004 | -0.004 | 27.246 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 274 | ARG | 1 | 0.863 | 0.945 | 28.183 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 275 | PRO | 0 | 0.044 | 0.007 | 26.030 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 276 | SER | 0 | -0.029 | -0.030 | 27.435 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 277 | ASP | -1 | -0.899 | -0.941 | 30.251 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 278 | ARG | 1 | 0.681 | 0.821 | 23.486 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 279 | PRO | 0 | 0.004 | 0.038 | 25.916 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 280 | THR | 0 | -0.001 | -0.016 | 25.843 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 281 | PHE | 0 | 0.024 | -0.017 | 19.197 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 282 | GLU | -1 | -0.949 | -0.967 | 24.312 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 283 | GLU | -1 | -0.881 | -0.949 | 27.377 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 284 | ILE | 0 | -0.033 | -0.014 | 23.078 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 285 | GLN | 0 | -0.047 | -0.049 | 22.210 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 286 | ASN | 0 | -0.008 | 0.002 | 26.350 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 287 | HIS | 0 | -0.051 | -0.021 | 28.866 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 288 | PRO | 0 | 0.017 | -0.002 | 30.359 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 289 | TRP | 0 | 0.045 | 0.010 | 23.625 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 290 | MET | 0 | -0.110 | -0.036 | 23.233 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 291 | GLN | 0 | -0.030 | 0.004 | 27.203 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 292 | ASP | -1 | -0.947 | -0.976 | 28.657 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 293 | VAL | 0 | -0.058 | -0.016 | 22.202 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 294 | LEU | 0 | 0.006 | 0.018 | 22.220 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 295 | LEU | 0 | -0.016 | -0.021 | 21.455 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 296 | PRO | 0 | 0.023 | 0.006 | 15.936 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 297 | GLN | 0 | 0.010 | 0.004 | 17.456 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 298 | GLU | -1 | -0.851 | -0.918 | 19.002 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 299 | THR | 0 | -0.029 | -0.045 | 17.650 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 300 | ALA | 0 | -0.011 | -0.020 | 16.364 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 301 | GLU | -1 | -0.935 | -0.969 | 17.804 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 302 | ILE | 0 | -0.071 | -0.018 | 21.112 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 303 | HIS | 0 | -0.083 | -0.065 | 19.066 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 304 | LEU | 0 | -0.107 | -0.038 | 13.681 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 305 | HIS | -1 | -0.954 | -0.943 | 16.144 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |