FMODB ID: GY8R1
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/FDPD/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 | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603 |
Total energy (hartree)
FMO2-HF: Electronic energy | -3983719.536373 |
---|---|
FMO2-HF: Nuclear repulsion | 3874076.044709 |
FMO2-HF: Total energy | -109643.491664 |
FMO2-MP2: Total energy | -109966.407762 |
3D Structure
Ligand structure
L12
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. |
-468.8222 | -442.8711 | 74.7055 | -35.0906 | -65.5660 | 0.1280 |
Interactive mode: IFIE and PIEDA for fragment #270(E:1:L12)
Summations of interaction energy for
fragment #270(E:1:L12)
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. |
-85.544 | -60.959 | 41.108 | -17.095 | -48.602 | 0.052 |
Interaction energy analysis for fragmet #270(E:1:L12)
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 | -0.026 | -0.024 | 2.332 | -2.665 | -2.285 | 4.223 | -0.993 | -3.611 | 0.014 |
9 | B | 45 | GLY | 0 | 0.045 | 0.025 | 2.687 | -4.211 | -3.203 | 0.795 | -0.377 | -1.426 | 0.008 |
10 | B | 46 | SER | 0 | -0.075 | -0.032 | 3.155 | 1.165 | 2.139 | 0.083 | 0.021 | -1.078 | 0.001 |
11 | B | 47 | GLY | 0 | 0.073 | 0.034 | 3.545 | -3.056 | -2.460 | 0.037 | -0.239 | -0.394 | -0.002 |
12 | B | 48 | GLY | 0 | -0.042 | -0.017 | 5.067 | 0.756 | 0.766 | -0.001 | -0.002 | -0.006 | 0.000 |
13 | B | 49 | PHE | 0 | 0.047 | 0.026 | 2.534 | -1.963 | 0.252 | 1.052 | -0.635 | -2.633 | 0.003 |
16 | B | 52 | VAL | 0 | 0.009 | 0.011 | 2.662 | -4.009 | -0.224 | 2.685 | -1.314 | -5.156 | 0.018 |
17 | B | 53 | TYR | 0 | -0.004 | 0.013 | 5.555 | -1.866 | -1.712 | -0.001 | -0.007 | -0.146 | 0.000 |
29 | B | 65 | ALA | 0 | 0.019 | 0.013 | 2.804 | -1.148 | 0.644 | 2.393 | -1.063 | -3.122 | 0.010 |
30 | B | 66 | ILE | 0 | -0.043 | -0.033 | 4.866 | -1.225 | -0.932 | 0.000 | -0.038 | -0.255 | 0.000 |
31 | B | 67 | LYS | 1 | 0.807 | 0.886 | 1.823 | -34.328 | -35.567 | 9.896 | -3.818 | -4.839 | 0.049 |
53 | B | 89 | GLU | -1 | -0.754 | -0.852 | 4.189 | 14.550 | 14.909 | 0.001 | -0.028 | -0.331 | 0.000 |
68 | B | 104 | ILE | 0 | -0.041 | 0.001 | 2.160 | -1.770 | -0.641 | 2.020 | -0.758 | -2.391 | -0.001 |
84 | B | 120 | LEU | 0 | 0.023 | 0.000 | 2.575 | -2.026 | -0.164 | 1.276 | -0.664 | -2.474 | 0.002 |
85 | B | 121 | GLU | -1 | -0.794 | -0.906 | 4.215 | -3.653 | -2.990 | 0.000 | -0.228 | -0.435 | -0.001 |
86 | B | 122 | ARG | 1 | 0.806 | 0.904 | 1.936 | -16.092 | -15.813 | 8.714 | -3.821 | -5.173 | -0.039 |
87 | B | 123 | PRO | 0 | 0.026 | 0.017 | 2.839 | 1.813 | 2.003 | 0.114 | 0.558 | -0.862 | -0.002 |
88 | B | 124 | GLU | -1 | -0.890 | -0.920 | 4.493 | -0.728 | -0.577 | -0.001 | -0.023 | -0.128 | 0.000 |
90 | B | 126 | VAL | 0 | -0.033 | -0.034 | 2.813 | -0.865 | -0.227 | 0.139 | -0.170 | -0.607 | -0.001 |
135 | B | 171 | GLU | -1 | -0.903 | -0.968 | 5.097 | -4.172 | -4.003 | -0.001 | -0.005 | -0.163 | 0.000 |
136 | B | 172 | ASN | 0 | -0.124 | -0.070 | 4.827 | -0.417 | -0.104 | -0.001 | -0.014 | -0.298 | 0.000 |
138 | B | 174 | LEU | 0 | -0.034 | -0.015 | 2.797 | -2.401 | -0.850 | 2.671 | -0.672 | -3.551 | 0.002 |
149 | B | 185 | ILE | 0 | -0.055 | -0.028 | 2.825 | -3.825 | -0.569 | 1.668 | -0.853 | -4.071 | 0.004 |
150 | B | 186 | ASP | -1 | -0.786 | -0.895 | 2.609 | 0.349 | 4.894 | 3.169 | -2.621 | -5.094 | -0.016 |
151 | B | 187 | PHE | 0 | -0.020 | -0.024 | 3.336 | -5.175 | -5.663 | 0.177 | 0.669 | -0.358 | 0.003 |
1 | B | 37 | GLN | 1 | 0.856 | 0.920 | 15.637 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | B | 38 | TYR | 0 | 0.098 | 0.033 | 10.916 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | B | 39 | GLN | 0 | 0.003 | 0.010 | 13.700 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | B | 40 | VAL | 0 | -0.020 | -0.013 | 11.697 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 41 | GLY | 0 | 0.005 | 0.011 | 10.372 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 42 | PRO | 0 | 0.024 | 0.004 | 8.394 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 43 | LEU | 0 | -0.019 | -0.019 | 6.868 | 0.545 | 0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 50 | GLY | 0 | 0.070 | 0.045 | 6.674 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 51 | SER | 0 | -0.049 | -0.031 | 5.932 | -0.924 | -0.924 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 54 | SER | 0 | 0.089 | 0.047 | 5.548 | 0.819 | 0.819 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 55 | GLY | 0 | -0.031 | -0.017 | 6.502 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 56 | ILE | 0 | 0.012 | 0.025 | 8.314 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 57 | ARG | 1 | 0.843 | 0.905 | 10.923 | 0.559 | 0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 58 | VAL | 0 | -0.019 | -0.019 | 12.733 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 59 | SER | 0 | -0.041 | -0.029 | 16.399 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 60 | ASP | -1 | -0.787 | -0.889 | 14.143 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 61 | ASN | 0 | -0.053 | -0.018 | 13.956 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 62 | LEU | 0 | 0.021 | 0.028 | 8.983 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 63 | PRO | 0 | 0.045 | 0.022 | 6.445 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 64 | VAL | 0 | -0.048 | -0.024 | 5.444 | -0.667 | -0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 68 | HIS | 0 | -0.041 | -0.017 | 6.779 | -1.046 | -1.046 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 69 | VAL | 0 | -0.005 | -0.010 | 7.053 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 70 | GLU | -1 | -0.871 | -0.954 | 9.593 | 0.776 | 0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 71 | LYS | 1 | 0.769 | 0.874 | 12.300 | -0.976 | -0.976 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 72 | ASP | -1 | -0.931 | -0.964 | 14.837 | 0.676 | 0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 73 | ARG | 1 | 0.920 | 0.961 | 10.701 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 74 | ILE | 0 | -0.070 | -0.026 | 11.056 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 75 | SER | 0 | 0.007 | 0.022 | 10.429 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 76 | ASP | -1 | -0.847 | -0.926 | 12.448 | 0.803 | 0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 77 | TRP | 0 | -0.083 | -0.053 | 13.599 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 78 | GLY | 0 | -0.010 | -0.017 | 15.391 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 79 | GLU | -1 | -0.934 | -0.974 | 16.463 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 80 | LEU | 0 | -0.048 | -0.017 | 15.975 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 81 | PRO | 0 | 0.023 | 0.012 | 19.462 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 82 | ASN | 0 | -0.038 | -0.010 | 20.705 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 83 | GLY | 0 | 0.053 | 0.030 | 22.931 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 84 | THR | 0 | -0.063 | -0.045 | 19.434 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 85 | ARG | 1 | 0.976 | 0.989 | 18.882 | -0.716 | -0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 86 | VAL | 0 | -0.018 | -0.003 | 13.932 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 87 | PRO | 0 | 0.059 | 0.039 | 10.057 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 88 | MET | 0 | 0.065 | 0.031 | 11.797 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 90 | VAL | 0 | 0.009 | 0.004 | 8.893 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 91 | VAL | 0 | -0.018 | -0.014 | 10.973 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 92 | LEU | 0 | -0.034 | -0.023 | 10.406 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 93 | LEU | 0 | 0.041 | 0.014 | 5.887 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 94 | LYS | 1 | 0.896 | 0.954 | 10.133 | -1.318 | -1.318 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 95 | LYS | 1 | 0.881 | 0.963 | 13.045 | -0.897 | -0.897 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 96 | VAL | 0 | 0.039 | 0.031 | 10.610 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 97 | SER | 0 | -0.041 | -0.016 | 12.045 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 98 | SER | 0 | 0.356 | 0.018 | 12.885 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 99 | GLY | 0 | -0.115 | 0.022 | 13.374 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 100 | PHE | 0 | -0.511 | -0.037 | 13.359 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 101 | SER | 0 | 0.257 | -0.007 | 12.155 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 102 | GLY | 0 | 0.093 | 0.045 | 10.921 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 103 | VAL | 0 | -0.010 | 0.005 | 8.112 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 105 | ARG | 1 | 0.913 | 0.936 | 5.495 | 1.958 | 1.958 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 106 | LEU | 0 | -0.035 | -0.017 | 5.971 | -0.817 | -0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 107 | LEU | 0 | -0.087 | -0.050 | 7.225 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 108 | ASP | -1 | -0.898 | -0.944 | 9.454 | 0.707 | 0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 109 | TRP | 0 | -0.063 | -0.042 | 9.962 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 110 | PHE | 0 | -0.002 | 0.006 | 12.211 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 111 | GLU | -1 | -0.845 | -0.924 | 14.265 | 1.214 | 1.214 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 112 | ARG | 1 | 0.898 | 0.952 | 15.688 | -1.339 | -1.339 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 113 | PRO | 0 | 0.016 | -0.013 | 18.160 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 114 | ASP | -1 | -0.853 | -0.925 | 17.990 | 0.674 | 0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 115 | SER | 0 | -0.003 | 0.005 | 13.218 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 116 | PHE | 0 | 0.003 | 0.004 | 11.561 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 117 | VAL | 0 | -0.028 | -0.014 | 10.544 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 118 | LEU | 0 | 0.010 | -0.004 | 6.436 | -0.621 | -0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 119 | ILE | 0 | -0.043 | -0.011 | 7.456 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 125 | PRO | 0 | 0.008 | -0.002 | 7.263 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 127 | GLN | 0 | 0.016 | 0.010 | 6.141 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 128 | ASP | -1 | -0.775 | -0.846 | 6.261 | -1.594 | -1.594 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 129 | LEU | 0 | 0.023 | 0.002 | 7.949 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 130 | PHE | 0 | 0.014 | 0.020 | 8.952 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 131 | ASP | -1 | -0.871 | -0.942 | 8.969 | -1.124 | -1.124 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 132 | PHE | 0 | -0.061 | -0.026 | 11.791 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 133 | ILE | 0 | 0.010 | -0.009 | 13.345 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 134 | THR | 0 | -0.056 | -0.016 | 13.073 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 135 | GLU | -1 | -0.992 | -0.997 | 13.606 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 136 | ARG | 1 | 0.784 | 0.877 | 16.665 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 137 | GLY | 0 | -0.023 | 0.002 | 19.194 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 138 | ALA | 0 | -0.037 | -0.027 | 20.118 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 139 | LEU | 0 | -0.008 | 0.001 | 17.272 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 140 | GLN | 0 | 0.025 | 0.001 | 21.639 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 141 | GLU | -1 | -0.735 | -0.856 | 23.273 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 142 | GLU | -1 | -0.862 | -0.906 | 24.279 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 143 | LEU | 0 | 0.031 | 0.027 | 17.667 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 144 | ALA | 0 | 0.008 | -0.007 | 19.962 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 145 | ARG | 1 | 0.884 | 0.927 | 20.910 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 146 | SER | 0 | 0.052 | 0.040 | 18.335 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 147 | PHE | 0 | -0.003 | -0.015 | 14.933 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 148 | PHE | 0 | 0.052 | 0.004 | 16.978 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 149 | TRP | 0 | 0.022 | 0.017 | 18.991 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 150 | GLN | 0 | 0.014 | 0.001 | 14.699 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 151 | VAL | 0 | 0.005 | 0.010 | 13.725 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 152 | LEU | 0 | -0.002 | -0.006 | 15.366 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 153 | GLU | -1 | -0.874 | -0.921 | 17.259 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 154 | ALA | 0 | -0.030 | -0.002 | 12.155 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 155 | VAL | 0 | 0.011 | -0.009 | 14.176 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 156 | ARG | 1 | 0.887 | 0.943 | 15.638 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 157 | HIS | 0 | -0.030 | -0.007 | 13.321 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 158 | CYS | 0 | -0.017 | -0.003 | 12.371 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 159 | HIS | 0 | 0.022 | 0.011 | 15.251 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 160 | ASN | 0 | -0.046 | -0.012 | 18.418 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 161 | CYS | 0 | -0.048 | 0.000 | 16.319 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 162 | GLY | 0 | -0.033 | -0.026 | 18.345 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 163 | VAL | 0 | -0.060 | -0.032 | 12.257 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 164 | LEU | 0 | -0.041 | -0.015 | 14.760 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 165 | HIS | 0 | 0.004 | -0.009 | 6.813 | -0.618 | -0.618 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 166 | ARG | 1 | 0.722 | 0.836 | 10.328 | -0.699 | -0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 167 | ASP | -1 | -0.741 | -0.851 | 6.788 | -0.851 | -0.851 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 168 | ILE | 0 | -0.014 | -0.002 | 8.724 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 169 | LYS | 1 | 0.877 | 0.929 | 5.932 | 2.348 | 2.348 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 170 | ASP | -1 | -0.757 | -0.873 | 10.066 | -0.866 | -0.866 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 173 | ILE | 0 | -0.009 | -0.009 | 7.137 | 0.658 | 0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 175 | ILE | 0 | 0.047 | 0.015 | 7.288 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 176 | ASP | -1 | -0.903 | -0.964 | 8.252 | -1.357 | -1.357 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 177 | LEU | 0 | 0.018 | -0.008 | 9.053 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 178 | ASN | 0 | -0.010 | 0.001 | 11.457 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 179 | ARG | 1 | 0.922 | 0.958 | 12.283 | 0.825 | 0.825 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 180 | GLY | 0 | 0.068 | 0.047 | 13.226 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 181 | GLU | -1 | -1.001 | -0.989 | 11.620 | -0.742 | -0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 182 | LEU | 0 | -0.006 | 0.005 | 10.468 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 183 | LYS | 1 | 0.830 | 0.919 | 6.373 | 1.468 | 1.468 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 184 | LEU | 0 | 0.022 | 0.009 | 7.761 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 188 | GLY | 0 | -0.020 | -0.013 | 5.419 | -1.269 | -1.269 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 189 | SER | 0 | 0.041 | 0.028 | 6.754 | -1.125 | -1.125 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 190 | GLY | 0 | 0.017 | 0.028 | 8.924 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 191 | ALA | 0 | -0.014 | -0.013 | 11.216 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 192 | LEU | 0 | 0.012 | 0.002 | 14.629 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 193 | LEU | 0 | -0.032 | 0.005 | 17.288 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 194 | LYS | 1 | 0.887 | 0.955 | 19.232 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 195 | ASP | -1 | -0.795 | -0.875 | 22.678 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 196 | THR | 0 | -0.058 | -0.033 | 25.249 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 197 | VAL | 0 | -0.053 | -0.022 | 23.867 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 198 | TYR | 0 | -0.029 | -0.040 | 18.322 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 199 | THR | 0 | 0.016 | -0.017 | 21.056 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 200 | ASP | -1 | -0.861 | -0.909 | 16.096 | 0.536 | 0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 201 | PHE | 0 | -0.037 | -0.028 | 13.465 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 202 | ASP | -1 | -0.936 | -0.957 | 10.350 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 203 | GLY | 0 | 0.057 | 0.060 | 9.509 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 204 | THR | 0 | -0.006 | -0.026 | 9.081 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 205 | ARG | 1 | 0.851 | 0.903 | 11.167 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 206 | VAL | 0 | 0.052 | 0.065 | 12.872 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 207 | TYR | 0 | 0.061 | 0.027 | 11.836 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 208 | SER | 0 | -0.110 | -0.083 | 15.165 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 209 | PRO | 0 | 0.010 | 0.010 | 16.986 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 210 | PRO | 0 | 0.062 | 0.015 | 20.554 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 211 | GLU | -1 | -0.811 | -0.902 | 22.678 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 212 | TRP | 0 | -0.011 | 0.007 | 17.829 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 213 | ILE | 0 | -0.004 | 0.008 | 19.200 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 214 | ARG | 1 | 0.868 | 0.943 | 22.462 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 215 | TYR | 0 | -0.046 | -0.038 | 25.295 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 216 | HIS | 0 | 0.035 | 0.031 | 21.259 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 217 | ARG | 1 | 0.895 | 0.940 | 22.885 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 218 | TYR | 0 | -0.005 | -0.023 | 16.510 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 219 | HIS | 0 | 0.015 | 0.009 | 22.167 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 220 | GLY | 0 | 0.061 | 0.017 | 19.033 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 221 | ARG | 1 | 0.881 | 0.908 | 19.114 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 222 | SER | 0 | 0.045 | 0.023 | 21.053 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 223 | ALA | 0 | 0.039 | 0.027 | 18.198 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 224 | ALA | 0 | 0.006 | 0.005 | 16.677 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 225 | VAL | 0 | 0.038 | 0.039 | 17.698 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 226 | TRP | 0 | 0.006 | 0.017 | 18.344 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 227 | SER | 0 | -0.037 | -0.040 | 14.685 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 228 | LEU | 0 | 0.009 | -0.001 | 16.427 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 229 | GLY | 0 | 0.046 | 0.013 | 18.170 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 230 | ILE | 0 | -0.062 | -0.022 | 15.999 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 231 | LEU | 0 | 0.025 | 0.019 | 14.083 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 232 | LEU | 0 | -0.008 | 0.004 | 16.843 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 233 | TYR | 0 | -0.076 | -0.114 | 20.075 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 234 | ASP | -1 | -0.843 | -0.936 | 14.733 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 235 | MET | 0 | -0.036 | 0.003 | 16.697 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 236 | VAL | 0 | -0.007 | -0.010 | 19.164 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 237 | CYS | 0 | -0.144 | -0.076 | 21.358 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 238 | GLY | 0 | 0.000 | 0.002 | 18.880 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 239 | ASP | -1 | -0.855 | -0.913 | 16.549 | -0.660 | -0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 240 | ILE | 0 | 0.018 | 0.009 | 14.255 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 241 | PRO | 0 | -0.118 | -0.057 | 17.581 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 242 | PHE | 0 | -0.048 | -0.043 | 19.326 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 243 | GLU | -1 | -0.897 | -0.952 | 15.899 | -0.726 | -0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 244 | HIS | 0 | -0.031 | 0.003 | 18.617 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 245 | ASP | -1 | -0.748 | -0.875 | 20.307 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 246 | GLU | -1 | -0.923 | -0.984 | 22.340 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 247 | GLU | -1 | -0.898 | -0.955 | 22.538 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 248 | ILE | 0 | 0.019 | 0.028 | 18.676 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 249 | ILE | 0 | -0.080 | -0.046 | 23.161 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 250 | ARG | 1 | 0.889 | 0.956 | 26.276 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 251 | GLY | 0 | 0.035 | 0.014 | 25.968 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 252 | GLN | 0 | -0.091 | -0.045 | 27.035 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 253 | VAL | 0 | 0.058 | 0.043 | 25.078 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 254 | PHE | 0 | 0.018 | 0.021 | 26.514 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 255 | PHE | 0 | 0.041 | 0.053 | 25.614 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 256 | ARG | 1 | 0.937 | 0.984 | 21.040 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 257 | GLN | 0 | 0.020 | 0.019 | 24.438 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 258 | ARG | 1 | 0.929 | 0.957 | 27.492 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 259 | VAL | 0 | 0.037 | 0.026 | 26.223 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 260 | SER | 0 | -0.090 | -0.071 | 29.392 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 261 | SER | 0 | 0.024 | -0.012 | 31.084 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 262 | GLU | -1 | -0.901 | -0.948 | 32.463 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 263 | CYS | 0 | 0.055 | 0.032 | 26.340 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 264 | GLN | 0 | -0.041 | -0.015 | 27.732 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 265 | HIS | 0 | -0.016 | 0.008 | 29.059 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 266 | LEU | 0 | 0.042 | 0.026 | 25.447 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 267 | ILE | 0 | 0.030 | 0.012 | 23.656 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 268 | ARG | 1 | 0.839 | 0.895 | 25.561 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 269 | TRP | 0 | -0.026 | 0.010 | 28.062 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 270 | CYS | 0 | -0.016 | -0.015 | 22.745 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 271 | LEU | 0 | -0.038 | -0.013 | 21.314 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 272 | ALA | 0 | 0.034 | 0.032 | 24.943 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 273 | LEU | 0 | 0.004 | -0.004 | 26.608 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 274 | ARG | 1 | 0.863 | 0.945 | 27.594 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 275 | PRO | 0 | 0.044 | 0.007 | 25.505 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 276 | SER | 0 | -0.028 | -0.030 | 26.876 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 277 | ASP | -1 | -0.899 | -0.941 | 29.700 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 278 | ARG | 1 | 0.681 | 0.821 | 22.902 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 279 | PRO | 0 | 0.004 | 0.038 | 25.577 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 280 | THR | 0 | -0.001 | -0.016 | 25.643 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 281 | PHE | 0 | 0.024 | -0.017 | 19.121 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 282 | GLU | -1 | -0.950 | -0.967 | 24.188 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 283 | GLU | -1 | -0.881 | -0.949 | 27.295 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 284 | ILE | 0 | -0.034 | -0.015 | 22.920 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 285 | GLN | 0 | -0.047 | -0.049 | 21.989 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 286 | ASN | 0 | -0.008 | 0.002 | 26.096 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 287 | HIS | 0 | -0.051 | -0.020 | 28.772 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 288 | PRO | 0 | 0.017 | -0.003 | 30.104 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 289 | TRP | 0 | 0.045 | 0.010 | 23.895 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 290 | MET | 0 | -0.110 | -0.036 | 23.086 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 291 | GLN | 0 | -0.030 | 0.004 | 27.119 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 292 | ASP | -1 | -0.947 | -0.976 | 28.730 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 293 | VAL | 0 | -0.057 | -0.016 | 22.265 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 294 | LEU | 0 | 0.005 | 0.018 | 22.275 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 295 | LEU | 0 | -0.016 | -0.021 | 21.521 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 296 | PRO | 0 | 0.023 | 0.006 | 15.997 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 297 | GLN | 0 | 0.009 | 0.003 | 17.473 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 298 | GLU | -1 | -0.851 | -0.917 | 19.040 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 299 | THR | 0 | -0.029 | -0.045 | 17.822 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 300 | ALA | 0 | -0.012 | -0.021 | 16.389 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 301 | GLU | -1 | -0.935 | -0.969 | 17.913 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 302 | ILE | 0 | -0.071 | -0.018 | 21.273 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 303 | HIS | 0 | -0.082 | -0.065 | 19.319 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 304 | LEU | 0 | -0.108 | -0.039 | 13.927 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 305 | HIS | -1 | -0.953 | -0.943 | 16.259 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |