FMODB ID: 37KZL
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/FDD/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 | -3983904.341403 |
---|---|
FMO2-HF: Nuclear repulsion | 3874260.873469 |
FMO2-HF: Total energy | -109643.467934 |
FMO2-MP2: Total energy | -109966.392628 |
3D Structure
Ligand structure
L14
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. |
-477.6364 | -449.0535 | 73.0049 | -34.6453 | -66.9425 | 0.1101 |
Interactive mode: IFIE and PIEDA for fragment #270(E:1:L14)
Summations of interaction energy for
fragment #270(E:1:L14)
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. |
-90.863 | -64.027 | 39.501 | -16.476 | -49.863 | 0.073 |
Interaction energy analysis for fragmet #270(E:1:L14)
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 | -0.031 | -0.024 | 2.492 | -1.522 | -0.481 | 2.272 | -0.555 | -2.758 | 0.010 |
9 | B | 45 | GLY | 0 | 0.046 | 0.025 | 2.620 | -4.444 | -3.541 | 1.103 | -0.477 | -1.529 | 0.008 |
10 | B | 46 | SER | 0 | -0.074 | -0.032 | 2.876 | 1.495 | 2.572 | 0.383 | 0.087 | -1.547 | 0.000 |
11 | B | 47 | GLY | 0 | 0.074 | 0.033 | 3.238 | -3.586 | -2.802 | 0.164 | -0.325 | -0.622 | -0.004 |
12 | B | 48 | GLY | 0 | -0.042 | -0.017 | 4.731 | 0.930 | 0.953 | -0.001 | -0.005 | -0.016 | 0.000 |
13 | B | 49 | PHE | 0 | 0.048 | 0.026 | 2.223 | -1.830 | -0.161 | 3.047 | -0.886 | -3.829 | 0.003 |
16 | B | 52 | VAL | 0 | 0.011 | 0.012 | 2.639 | -3.446 | 0.300 | 3.406 | -1.495 | -5.657 | 0.019 |
17 | B | 53 | TYR | 0 | -0.004 | 0.014 | 5.505 | -2.737 | -2.568 | -0.001 | -0.007 | -0.161 | 0.000 |
29 | B | 65 | ALA | 0 | 0.029 | 0.016 | 2.810 | -2.490 | -0.643 | 2.634 | -1.192 | -3.290 | 0.010 |
30 | B | 66 | ILE | 0 | -0.043 | -0.033 | 4.805 | -0.200 | 0.108 | 0.000 | -0.043 | -0.265 | 0.000 |
31 | B | 67 | LYS | 1 | 0.807 | 0.880 | 1.850 | -35.296 | -36.308 | 9.858 | -3.682 | -5.165 | 0.050 |
53 | B | 89 | GLU | -1 | -0.747 | -0.841 | 4.143 | 17.350 | 17.704 | 0.001 | -0.033 | -0.322 | 0.000 |
68 | B | 104 | ILE | 0 | -0.038 | 0.004 | 2.498 | -2.821 | -0.718 | 0.884 | -0.740 | -2.248 | 0.005 |
84 | B | 120 | LEU | 0 | 0.029 | 0.006 | 2.362 | -2.805 | -0.562 | 1.570 | -0.884 | -2.929 | 0.008 |
85 | B | 121 | GLU | -1 | -0.775 | -0.897 | 4.054 | -2.073 | -1.437 | 0.000 | -0.193 | -0.443 | 0.000 |
86 | B | 122 | ARG | 1 | 0.788 | 0.893 | 1.953 | -13.225 | -12.312 | 7.987 | -3.749 | -5.151 | -0.033 |
87 | B | 123 | PRO | 0 | 0.025 | 0.017 | 2.880 | 1.914 | 1.456 | 0.110 | 1.163 | -0.815 | -0.002 |
88 | B | 124 | GLU | -1 | -0.915 | -0.930 | 4.671 | -2.085 | -1.947 | -0.001 | -0.014 | -0.124 | 0.000 |
90 | B | 126 | VAL | 0 | -0.032 | -0.034 | 2.648 | -0.733 | -0.063 | 0.219 | -0.199 | -0.690 | -0.002 |
136 | B | 172 | ASN | 0 | -0.124 | -0.071 | 5.194 | -1.056 | -0.797 | -0.001 | -0.009 | -0.249 | 0.000 |
138 | B | 174 | LEU | 0 | -0.038 | -0.016 | 2.840 | -3.018 | -1.464 | 3.087 | -0.746 | -3.895 | 0.004 |
149 | B | 185 | ILE | 0 | -0.048 | -0.025 | 2.966 | -2.254 | 1.152 | 1.062 | -0.767 | -3.702 | 0.004 |
150 | B | 186 | ASP | -1 | -0.806 | -0.902 | 2.822 | 0.452 | 4.902 | 1.627 | -1.944 | -4.133 | -0.009 |
151 | B | 187 | PHE | 0 | -0.017 | -0.024 | 3.510 | -5.437 | -5.424 | 0.091 | 0.219 | -0.323 | 0.002 |
1 | B | 37 | GLN | 1 | 0.856 | 0.921 | 15.520 | -0.712 | -0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | B | 38 | TYR | 0 | 0.099 | 0.033 | 10.831 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | B | 39 | GLN | 0 | 0.004 | 0.011 | 13.582 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | B | 40 | VAL | 0 | -0.020 | -0.013 | 11.972 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 41 | GLY | 0 | 0.006 | 0.011 | 10.594 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 42 | PRO | 0 | 0.025 | 0.005 | 8.619 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 43 | LEU | 0 | -0.017 | -0.018 | 6.861 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 50 | GLY | 0 | 0.071 | 0.046 | 6.182 | 0.926 | 0.926 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 51 | SER | 0 | -0.050 | -0.031 | 5.249 | -1.419 | -1.419 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 54 | SER | 0 | 0.086 | 0.046 | 5.818 | 1.217 | 1.217 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 55 | GLY | 0 | -0.030 | -0.015 | 6.704 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 56 | ILE | 0 | 0.017 | 0.028 | 8.253 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 57 | ARG | 1 | 0.847 | 0.907 | 10.832 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 58 | VAL | 0 | -0.019 | -0.019 | 12.718 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 59 | SER | 0 | -0.040 | -0.029 | 16.254 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 60 | ASP | -1 | -0.787 | -0.889 | 14.180 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 61 | ASN | 0 | -0.053 | -0.019 | 13.865 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 62 | LEU | 0 | 0.022 | 0.028 | 9.012 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 63 | PRO | 0 | 0.046 | 0.022 | 6.391 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 64 | VAL | 0 | -0.042 | -0.020 | 5.488 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 68 | HIS | 0 | -0.043 | -0.018 | 6.569 | -0.771 | -0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 69 | VAL | 0 | -0.005 | -0.010 | 6.775 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 70 | GLU | -1 | -0.871 | -0.954 | 9.239 | 0.745 | 0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 71 | LYS | 1 | 0.769 | 0.875 | 11.991 | -1.243 | -1.243 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 72 | ASP | -1 | -0.931 | -0.964 | 14.523 | 0.661 | 0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 73 | ARG | 1 | 0.919 | 0.961 | 10.617 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 74 | ILE | 0 | -0.070 | -0.026 | 10.835 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 75 | SER | 0 | 0.008 | 0.022 | 10.354 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 76 | ASP | -1 | -0.846 | -0.926 | 12.332 | 1.159 | 1.159 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 77 | TRP | 0 | -0.084 | -0.053 | 13.453 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 78 | GLY | 0 | -0.010 | -0.017 | 15.242 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 79 | GLU | -1 | -0.934 | -0.974 | 16.342 | 0.949 | 0.949 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 80 | LEU | 0 | -0.047 | -0.017 | 15.849 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 81 | PRO | 0 | 0.023 | 0.012 | 19.342 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 82 | ASN | 0 | -0.038 | -0.009 | 20.755 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 83 | GLY | 0 | 0.053 | 0.030 | 22.795 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 84 | THR | 0 | -0.063 | -0.045 | 19.229 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 85 | ARG | 1 | 0.976 | 0.989 | 18.683 | -0.990 | -0.990 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 86 | VAL | 0 | -0.018 | -0.003 | 13.746 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 87 | PRO | 0 | 0.059 | 0.038 | 9.872 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 88 | MET | 0 | 0.065 | 0.032 | 11.714 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 90 | VAL | 0 | 0.009 | 0.005 | 8.813 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 91 | VAL | 0 | -0.019 | -0.014 | 10.859 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 92 | LEU | 0 | -0.034 | -0.023 | 10.418 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 93 | LEU | 0 | 0.043 | 0.015 | 5.769 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 94 | LYS | 1 | 0.895 | 0.954 | 10.316 | -2.574 | -2.574 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 95 | LYS | 1 | 0.880 | 0.963 | 13.542 | -1.774 | -1.774 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 96 | VAL | 0 | 0.039 | 0.032 | 11.091 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 97 | SER | 0 | -0.040 | -0.016 | 12.570 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 98 | SER | 0 | 0.354 | 0.018 | 13.138 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 99 | GLY | 0 | -0.118 | 0.021 | 13.293 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 100 | PHE | 0 | -0.508 | -0.037 | 13.364 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 101 | SER | 0 | 0.256 | -0.007 | 12.349 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 102 | GLY | 0 | 0.093 | 0.046 | 10.971 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 103 | VAL | 0 | -0.012 | 0.003 | 8.709 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 105 | ARG | 1 | 0.907 | 0.928 | 5.851 | -0.619 | -0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 106 | LEU | 0 | -0.033 | -0.016 | 6.018 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 107 | LEU | 0 | -0.089 | -0.051 | 7.155 | -0.669 | -0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 108 | ASP | -1 | -0.899 | -0.944 | 9.576 | 1.392 | 1.392 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 109 | TRP | 0 | -0.062 | -0.042 | 10.462 | 0.764 | 0.764 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 110 | PHE | 0 | -0.003 | 0.005 | 12.384 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 111 | GLU | -1 | -0.845 | -0.924 | 14.011 | 1.695 | 1.695 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 112 | ARG | 1 | 0.898 | 0.952 | 15.403 | -1.587 | -1.587 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 113 | PRO | 0 | 0.016 | -0.013 | 17.877 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 114 | ASP | -1 | -0.853 | -0.925 | 17.423 | 0.753 | 0.753 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 115 | SER | 0 | -0.003 | 0.004 | 12.926 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 116 | PHE | 0 | 0.003 | 0.005 | 11.296 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 117 | VAL | 0 | -0.029 | -0.015 | 10.270 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 118 | LEU | 0 | 0.011 | -0.003 | 6.226 | -0.652 | -0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 119 | ILE | 0 | -0.044 | -0.012 | 7.444 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 125 | PRO | 0 | 0.007 | -0.003 | 7.271 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 127 | GLN | 0 | 0.014 | 0.008 | 6.019 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 128 | ASP | -1 | -0.778 | -0.847 | 5.600 | -3.994 | -3.994 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 129 | LEU | 0 | 0.024 | 0.003 | 7.295 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 130 | PHE | 0 | 0.014 | 0.020 | 9.560 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 131 | ASP | -1 | -0.872 | -0.943 | 8.291 | -3.432 | -3.432 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 132 | PHE | 0 | -0.060 | -0.026 | 11.099 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 133 | ILE | 0 | 0.011 | -0.009 | 12.882 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 134 | THR | 0 | -0.056 | -0.016 | 13.655 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 135 | GLU | -1 | -0.992 | -0.997 | 13.250 | -1.490 | -1.490 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 136 | ARG | 1 | 0.784 | 0.877 | 16.549 | 0.939 | 0.939 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 137 | GLY | 0 | -0.023 | 0.002 | 18.638 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 138 | ALA | 0 | -0.037 | -0.027 | 19.571 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 139 | LEU | 0 | -0.008 | 0.001 | 16.879 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 140 | GLN | 0 | 0.025 | 0.001 | 21.288 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 141 | GLU | -1 | -0.735 | -0.856 | 23.151 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 142 | GLU | -1 | -0.862 | -0.906 | 24.121 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 143 | LEU | 0 | 0.031 | 0.027 | 17.509 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 144 | ALA | 0 | 0.008 | -0.007 | 19.782 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 145 | ARG | 1 | 0.885 | 0.927 | 20.820 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 146 | SER | 0 | 0.052 | 0.040 | 18.438 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 147 | PHE | 0 | -0.003 | -0.015 | 14.772 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 148 | PHE | 0 | 0.052 | 0.004 | 17.085 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 149 | TRP | 0 | 0.022 | 0.017 | 19.273 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 150 | GLN | 0 | 0.014 | 0.001 | 14.728 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 151 | VAL | 0 | 0.006 | 0.010 | 13.936 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 152 | LEU | 0 | -0.003 | -0.006 | 15.706 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 153 | GLU | -1 | -0.874 | -0.921 | 17.451 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 154 | ALA | 0 | -0.029 | -0.001 | 12.741 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 155 | VAL | 0 | 0.011 | -0.009 | 14.420 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 156 | ARG | 1 | 0.887 | 0.943 | 15.776 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 157 | HIS | 0 | -0.030 | -0.007 | 14.125 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 158 | CYS | 0 | -0.017 | -0.003 | 12.505 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 159 | HIS | 0 | 0.022 | 0.010 | 15.421 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 160 | ASN | 0 | -0.046 | -0.012 | 18.582 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 161 | CYS | 0 | -0.048 | 0.000 | 16.658 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 162 | GLY | 0 | -0.033 | -0.026 | 18.431 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 163 | VAL | 0 | -0.059 | -0.032 | 12.359 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 164 | LEU | 0 | -0.041 | -0.015 | 14.889 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 165 | HIS | 0 | 0.004 | -0.009 | 7.040 | -0.725 | -0.725 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 166 | ARG | 1 | 0.723 | 0.837 | 10.508 | -1.103 | -1.103 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 167 | ASP | -1 | -0.746 | -0.854 | 7.058 | -0.782 | -0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 168 | ILE | 0 | -0.013 | -0.001 | 9.051 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 169 | LYS | 1 | 0.878 | 0.930 | 6.213 | 2.390 | 2.390 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 170 | ASP | -1 | -0.758 | -0.873 | 10.628 | -1.298 | -1.298 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 171 | GLU | -1 | -0.902 | -0.968 | 5.709 | -4.560 | -4.560 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 173 | ILE | 0 | -0.010 | -0.009 | 7.308 | 1.314 | 1.314 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 175 | ILE | 0 | 0.047 | 0.015 | 7.157 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 176 | ASP | -1 | -0.901 | -0.964 | 8.088 | -1.353 | -1.353 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 177 | LEU | 0 | 0.017 | -0.008 | 9.201 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 178 | ASN | 0 | -0.010 | 0.001 | 11.390 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 179 | ARG | 1 | 0.921 | 0.958 | 12.286 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 180 | GLY | 0 | 0.067 | 0.047 | 13.365 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 181 | GLU | -1 | -1.001 | -0.989 | 11.644 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 182 | LEU | 0 | -0.007 | 0.004 | 10.546 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 183 | LYS | 1 | 0.824 | 0.916 | 6.538 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 184 | LEU | 0 | 0.020 | 0.008 | 7.927 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 188 | GLY | 0 | -0.028 | -0.017 | 5.431 | -1.262 | -1.262 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 189 | SER | 0 | 0.056 | 0.036 | 6.700 | -1.180 | -1.180 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 190 | GLY | 0 | 0.011 | 0.025 | 8.983 | -0.515 | -0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 191 | ALA | 0 | -0.014 | -0.013 | 11.290 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 192 | LEU | 0 | 0.012 | 0.002 | 14.658 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 193 | LEU | 0 | -0.032 | 0.005 | 17.326 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 194 | LYS | 1 | 0.887 | 0.955 | 19.320 | -0.742 | -0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 195 | ASP | -1 | -0.795 | -0.876 | 22.756 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 196 | THR | 0 | -0.058 | -0.033 | 25.363 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 197 | VAL | 0 | -0.053 | -0.022 | 23.998 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 198 | TYR | 0 | -0.029 | -0.040 | 18.405 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 199 | THR | 0 | 0.015 | -0.017 | 21.131 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 200 | ASP | -1 | -0.861 | -0.909 | 16.122 | 0.779 | 0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 201 | PHE | 0 | -0.037 | -0.028 | 13.701 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 202 | ASP | -1 | -0.935 | -0.956 | 10.338 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 203 | GLY | 0 | 0.055 | 0.058 | 9.696 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 204 | THR | 0 | -0.006 | -0.026 | 9.288 | -0.520 | -0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 205 | ARG | 1 | 0.852 | 0.903 | 11.297 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 206 | VAL | 0 | 0.052 | 0.065 | 13.176 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 207 | TYR | 0 | 0.061 | 0.027 | 12.319 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 208 | SER | 0 | -0.110 | -0.083 | 15.482 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 209 | PRO | 0 | 0.010 | 0.010 | 17.252 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 210 | PRO | 0 | 0.062 | 0.015 | 20.823 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 211 | GLU | -1 | -0.811 | -0.902 | 22.900 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 212 | TRP | 0 | -0.012 | 0.007 | 18.021 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 213 | ILE | 0 | -0.005 | 0.008 | 19.319 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 214 | ARG | 1 | 0.868 | 0.943 | 22.619 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 215 | TYR | 0 | -0.046 | -0.038 | 25.479 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 216 | HIS | 0 | 0.035 | 0.031 | 21.376 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 217 | ARG | 1 | 0.895 | 0.940 | 23.006 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 218 | TYR | 0 | -0.005 | -0.023 | 16.653 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 219 | HIS | 0 | 0.015 | 0.009 | 22.332 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 220 | GLY | 0 | 0.061 | 0.018 | 19.229 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 221 | ARG | 1 | 0.881 | 0.908 | 19.346 | -0.583 | -0.583 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 222 | SER | 0 | 0.045 | 0.023 | 21.321 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 223 | ALA | 0 | 0.038 | 0.027 | 18.442 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 224 | ALA | 0 | 0.007 | 0.005 | 16.960 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 225 | VAL | 0 | 0.038 | 0.039 | 17.980 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 226 | TRP | 0 | 0.006 | 0.017 | 18.649 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 227 | SER | 0 | -0.037 | -0.040 | 15.011 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 228 | LEU | 0 | 0.009 | 0.000 | 16.764 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 229 | GLY | 0 | 0.046 | 0.013 | 18.514 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 230 | ILE | 0 | -0.062 | -0.022 | 16.498 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 231 | LEU | 0 | 0.025 | 0.019 | 14.621 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 232 | LEU | 0 | -0.008 | 0.004 | 17.398 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 233 | TYR | 0 | -0.076 | -0.114 | 20.656 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 234 | ASP | -1 | -0.843 | -0.936 | 15.387 | -0.931 | -0.931 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 235 | MET | 0 | -0.036 | 0.003 | 16.383 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 236 | VAL | 0 | -0.007 | -0.009 | 19.580 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 237 | CYS | 0 | -0.144 | -0.076 | 22.014 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 238 | GLY | 0 | 0.000 | 0.002 | 19.565 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 239 | ASP | -1 | -0.855 | -0.913 | 17.125 | -1.039 | -1.039 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 240 | ILE | 0 | 0.018 | 0.009 | 14.728 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 241 | PRO | 0 | -0.118 | -0.057 | 18.128 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 242 | PHE | 0 | -0.048 | -0.043 | 19.775 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 243 | GLU | -1 | -0.897 | -0.953 | 16.252 | -1.001 | -1.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 244 | HIS | 0 | -0.031 | 0.003 | 18.878 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 245 | ASP | -1 | -0.748 | -0.875 | 20.417 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 246 | GLU | -1 | -0.923 | -0.984 | 22.510 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 247 | GLU | -1 | -0.898 | -0.955 | 22.890 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 248 | ILE | 0 | 0.019 | 0.028 | 18.931 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 249 | ILE | 0 | -0.080 | -0.046 | 23.442 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 250 | ARG | 1 | 0.889 | 0.956 | 26.501 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 251 | GLY | 0 | 0.035 | 0.014 | 26.324 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 252 | GLN | 0 | -0.091 | -0.045 | 27.387 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 253 | VAL | 0 | 0.058 | 0.044 | 25.592 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 254 | PHE | 0 | 0.018 | 0.021 | 27.015 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 255 | PHE | 0 | 0.041 | 0.053 | 26.213 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 256 | ARG | 1 | 0.937 | 0.984 | 21.582 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 257 | GLN | 0 | 0.020 | 0.018 | 25.107 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 258 | ARG | 1 | 0.929 | 0.957 | 28.144 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 259 | VAL | 0 | 0.037 | 0.026 | 26.862 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 260 | SER | 0 | -0.090 | -0.071 | 30.045 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 261 | SER | 0 | 0.024 | -0.012 | 31.704 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 262 | GLU | -1 | -0.901 | -0.948 | 32.531 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 263 | CYS | 0 | 0.055 | 0.032 | 26.943 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 264 | GLN | 0 | -0.041 | -0.015 | 28.307 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 265 | HIS | 0 | -0.016 | 0.008 | 29.600 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 266 | LEU | 0 | 0.042 | 0.026 | 25.688 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 267 | ILE | 0 | 0.030 | 0.012 | 24.177 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 268 | ARG | 1 | 0.839 | 0.895 | 25.915 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 269 | TRP | 0 | -0.026 | 0.010 | 28.538 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 270 | CYS | 0 | -0.016 | -0.015 | 23.083 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 271 | LEU | 0 | -0.038 | -0.013 | 21.743 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 272 | ALA | 0 | 0.034 | 0.032 | 25.273 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 273 | LEU | 0 | 0.004 | -0.004 | 26.910 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 274 | ARG | 1 | 0.863 | 0.945 | 27.870 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 275 | PRO | 0 | 0.044 | 0.007 | 25.756 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 276 | SER | 0 | -0.028 | -0.029 | 27.144 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 277 | ASP | -1 | -0.899 | -0.941 | 29.970 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 278 | ARG | 1 | 0.681 | 0.821 | 23.181 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 279 | PRO | 0 | 0.004 | 0.038 | 25.897 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 280 | THR | 0 | 0.000 | -0.016 | 25.942 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 281 | PHE | 0 | 0.024 | -0.017 | 19.336 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 282 | GLU | -1 | -0.950 | -0.967 | 24.430 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 283 | GLU | -1 | -0.881 | -0.949 | 27.528 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 284 | ILE | 0 | -0.034 | -0.015 | 23.183 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 285 | GLN | 0 | -0.047 | -0.049 | 22.311 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 286 | ASN | 0 | -0.008 | 0.002 | 26.496 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 287 | HIS | 0 | -0.051 | -0.020 | 28.982 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 288 | PRO | 0 | 0.017 | -0.003 | 30.411 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 289 | TRP | 0 | 0.045 | 0.010 | 23.611 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 290 | MET | 0 | -0.110 | -0.036 | 23.263 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 291 | GLN | 0 | -0.030 | 0.004 | 27.229 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 292 | ASP | -1 | -0.947 | -0.976 | 28.802 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 293 | VAL | 0 | -0.057 | -0.016 | 22.326 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 294 | LEU | 0 | 0.005 | 0.018 | 22.383 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 295 | LEU | 0 | -0.016 | -0.021 | 21.561 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 296 | PRO | 0 | 0.024 | 0.006 | 16.048 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 297 | GLN | 0 | 0.009 | 0.003 | 17.599 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 298 | GLU | -1 | -0.851 | -0.917 | 19.133 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 299 | THR | 0 | -0.029 | -0.045 | 17.713 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 300 | ALA | 0 | -0.012 | -0.021 | 16.506 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 301 | GLU | -1 | -0.935 | -0.969 | 17.832 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 302 | ILE | 0 | -0.071 | -0.018 | 21.136 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 303 | HIS | 0 | -0.082 | -0.065 | 19.160 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 304 | LEU | 0 | -0.108 | -0.039 | 13.750 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 305 | HIS | -1 | -0.953 | -0.943 | 16.139 | -0.584 | -0.584 | 0.000 | 0.000 | 0.000 | 0.000 |