FMODB ID: K2KV3
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 | L06=1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603 |
Total energy (hartree)
FMO2-HF: Electronic energy | -3983804.875553 |
---|---|
FMO2-HF: Nuclear repulsion | 3874161.393303 |
FMO2-HF: Total energy | -109643.48225 |
FMO2-MP2: Total energy | -109966.401299 |
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. |
-465.6690 | -438.9172 | 74.2719 | -35.3020 | -65.7217 | 0.1234 |
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. |
-85.552 | -59.76 | 40.534 | -17.439 | -48.888 | 0.051 |
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 | -0.024 | 2.613 | -1.762 | -0.580 | 1.872 | -0.473 | -2.582 | 0.007 |
9 | B | 45 | GLY | 0 | 0.050 | 0.028 | 2.656 | -4.248 | -3.232 | 0.932 | -0.448 | -1.500 | 0.008 |
10 | B | 46 | SER | 0 | -0.074 | -0.032 | 2.912 | 1.243 | 2.386 | 0.278 | 0.012 | -1.434 | 0.000 |
11 | B | 47 | GLY | 0 | 0.075 | 0.033 | 3.245 | -3.508 | -2.690 | 0.146 | -0.357 | -0.607 | -0.004 |
12 | B | 48 | GLY | 0 | -0.043 | -0.017 | 4.760 | 0.761 | 0.775 | -0.001 | -0.005 | -0.009 | 0.000 |
13 | B | 49 | PHE | 0 | 0.047 | 0.026 | 2.275 | -2.119 | -0.169 | 2.469 | -0.833 | -3.585 | 0.004 |
16 | B | 52 | VAL | 0 | 0.015 | 0.014 | 2.647 | -4.772 | -0.819 | 3.110 | -1.553 | -5.510 | 0.020 |
17 | B | 53 | TYR | 0 | -0.005 | 0.013 | 5.527 | -2.472 | -2.324 | -0.001 | -0.009 | -0.138 | 0.000 |
29 | B | 65 | ALA | 0 | 0.022 | 0.012 | 2.842 | -1.493 | 0.180 | 2.434 | -1.036 | -3.071 | 0.009 |
30 | B | 66 | ILE | 0 | -0.041 | -0.032 | 4.747 | -0.750 | -0.471 | 0.000 | -0.034 | -0.244 | 0.000 |
31 | B | 67 | LYS | 1 | 0.807 | 0.886 | 1.821 | -37.529 | -38.723 | 10.380 | -4.053 | -5.133 | 0.053 |
53 | B | 89 | GLU | -1 | -0.753 | -0.851 | 4.145 | 16.909 | 17.278 | 0.001 | -0.032 | -0.337 | 0.000 |
68 | B | 104 | ILE | 0 | -0.040 | 0.001 | 2.258 | -2.071 | -0.728 | 1.409 | -0.643 | -2.108 | 0.000 |
84 | B | 120 | LEU | 0 | 0.021 | 0.000 | 2.488 | -1.923 | -0.215 | 1.599 | -0.701 | -2.607 | 0.001 |
85 | B | 121 | GLU | -1 | -0.772 | -0.894 | 4.231 | -3.903 | -3.185 | 0.000 | -0.258 | -0.460 | -0.001 |
86 | B | 122 | ARG | 1 | 0.799 | 0.897 | 1.916 | -13.716 | -13.678 | 8.519 | -3.717 | -4.841 | -0.042 |
87 | B | 123 | PRO | 0 | 0.026 | 0.019 | 2.938 | 1.745 | 2.148 | 0.084 | 0.330 | -0.817 | -0.002 |
88 | B | 124 | GLU | -1 | -0.905 | -0.922 | 4.514 | -2.724 | -2.597 | -0.001 | -0.021 | -0.105 | 0.000 |
90 | B | 126 | VAL | 0 | -0.034 | -0.035 | 2.785 | -0.867 | -0.184 | 0.161 | -0.179 | -0.665 | -0.002 |
136 | B | 172 | ASN | 0 | -0.121 | -0.069 | 5.107 | 0.569 | 0.822 | -0.001 | -0.012 | -0.241 | 0.000 |
138 | B | 174 | LEU | 0 | -0.036 | -0.015 | 2.752 | -2.951 | -1.470 | 3.455 | -0.812 | -4.123 | 0.002 |
149 | B | 185 | ILE | 0 | -0.052 | -0.027 | 2.914 | -3.616 | -0.225 | 1.331 | -0.843 | -3.879 | 0.005 |
150 | B | 186 | ASP | -1 | -0.793 | -0.895 | 2.715 | 3.427 | 7.978 | 2.226 | -2.205 | -4.572 | -0.010 |
151 | B | 187 | PHE | 0 | -0.019 | -0.024 | 3.409 | -5.697 | -5.952 | 0.132 | 0.443 | -0.320 | 0.003 |
1 | B | 37 | GLN | 1 | 0.856 | 0.921 | 15.540 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | B | 38 | TYR | 0 | 0.098 | 0.033 | 10.823 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | B | 39 | GLN | 0 | 0.004 | 0.010 | 13.665 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | B | 40 | VAL | 0 | -0.019 | -0.013 | 12.052 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 41 | GLY | 0 | 0.005 | 0.011 | 10.579 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 42 | PRO | 0 | 0.024 | 0.004 | 8.520 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 43 | LEU | 0 | -0.017 | -0.019 | 6.868 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 50 | GLY | 0 | 0.070 | 0.045 | 6.287 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 51 | SER | 0 | -0.050 | -0.031 | 5.422 | -1.067 | -1.067 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 54 | SER | 0 | 0.086 | 0.045 | 5.727 | 0.634 | 0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 55 | GLY | 0 | -0.030 | -0.016 | 6.716 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 56 | ILE | 0 | 0.014 | 0.025 | 8.275 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 57 | ARG | 1 | 0.845 | 0.906 | 10.896 | 0.872 | 0.872 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 58 | VAL | 0 | -0.019 | -0.019 | 12.627 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 59 | SER | 0 | -0.041 | -0.029 | 16.316 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 60 | ASP | -1 | -0.787 | -0.889 | 14.080 | -0.664 | -0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 61 | ASN | 0 | -0.052 | -0.018 | 13.958 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 62 | LEU | 0 | 0.021 | 0.028 | 8.964 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 63 | PRO | 0 | 0.046 | 0.022 | 6.473 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 64 | VAL | 0 | -0.046 | -0.022 | 5.345 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 68 | HIS | 0 | -0.043 | -0.018 | 6.702 | -1.247 | -1.247 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 69 | VAL | 0 | -0.005 | -0.010 | 6.877 | 0.500 | 0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 70 | GLU | -1 | -0.871 | -0.954 | 9.316 | 1.019 | 1.019 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 71 | LYS | 1 | 0.769 | 0.874 | 12.035 | -1.226 | -1.226 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 72 | ASP | -1 | -0.931 | -0.964 | 14.572 | 1.028 | 1.028 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 73 | ARG | 1 | 0.920 | 0.961 | 10.599 | -0.785 | -0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 74 | ILE | 0 | -0.070 | -0.026 | 10.846 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 75 | SER | 0 | 0.008 | 0.022 | 10.333 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 76 | ASP | -1 | -0.847 | -0.926 | 12.318 | 1.239 | 1.239 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 77 | TRP | 0 | -0.083 | -0.053 | 13.459 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 78 | GLY | 0 | -0.010 | -0.017 | 15.303 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 79 | GLU | -1 | -0.934 | -0.974 | 16.387 | 0.804 | 0.804 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 80 | LEU | 0 | -0.048 | -0.017 | 15.894 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 81 | PRO | 0 | 0.023 | 0.012 | 19.384 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 82 | ASN | 0 | -0.038 | -0.009 | 20.679 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 83 | GLY | 0 | 0.053 | 0.030 | 22.846 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 84 | THR | 0 | -0.063 | -0.045 | 19.319 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 85 | ARG | 1 | 0.976 | 0.989 | 18.771 | -0.991 | -0.991 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 86 | VAL | 0 | -0.018 | -0.003 | 13.825 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 87 | PRO | 0 | 0.059 | 0.038 | 9.953 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 88 | MET | 0 | 0.065 | 0.031 | 11.741 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 90 | VAL | 0 | 0.008 | 0.004 | 8.835 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 91 | VAL | 0 | -0.019 | -0.014 | 10.898 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 92 | LEU | 0 | -0.034 | -0.023 | 10.392 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 93 | LEU | 0 | 0.041 | 0.014 | 5.870 | -0.517 | -0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 94 | LYS | 1 | 0.895 | 0.954 | 10.203 | -1.738 | -1.738 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 95 | LYS | 1 | 0.881 | 0.963 | 13.087 | -1.301 | -1.301 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 96 | VAL | 0 | 0.039 | 0.032 | 10.731 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 97 | SER | 0 | -0.041 | -0.016 | 12.114 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 98 | SER | 0 | 0.356 | 0.019 | 12.961 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 99 | GLY | 0 | -0.116 | 0.021 | 13.498 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 100 | PHE | 0 | -0.511 | -0.037 | 13.487 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 101 | SER | 0 | 0.257 | -0.007 | 12.280 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 102 | GLY | 0 | 0.093 | 0.045 | 11.083 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 103 | VAL | 0 | -0.010 | 0.005 | 8.267 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 105 | ARG | 1 | 0.909 | 0.931 | 5.614 | 1.616 | 1.616 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 106 | LEU | 0 | -0.036 | -0.018 | 5.951 | -0.828 | -0.828 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 107 | LEU | 0 | -0.088 | -0.051 | 7.214 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 108 | ASP | -1 | -0.898 | -0.943 | 9.356 | 0.815 | 0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 109 | TRP | 0 | -0.063 | -0.042 | 9.858 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 110 | PHE | 0 | -0.002 | 0.006 | 12.109 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 111 | GLU | -1 | -0.844 | -0.924 | 14.131 | 1.542 | 1.542 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 112 | ARG | 1 | 0.898 | 0.952 | 15.546 | -1.541 | -1.541 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 113 | PRO | 0 | 0.016 | -0.013 | 18.016 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 114 | ASP | -1 | -0.853 | -0.925 | 17.560 | 0.879 | 0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 115 | SER | 0 | -0.003 | 0.004 | 13.074 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 116 | PHE | 0 | 0.003 | 0.005 | 11.422 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 117 | VAL | 0 | -0.028 | -0.014 | 10.405 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 118 | LEU | 0 | 0.011 | -0.003 | 6.317 | -0.745 | -0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 119 | ILE | 0 | -0.044 | -0.012 | 7.310 | 0.556 | 0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 125 | PRO | 0 | 0.008 | -0.002 | 7.277 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 127 | GLN | 0 | 0.015 | 0.008 | 6.052 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 128 | ASP | -1 | -0.777 | -0.847 | 5.429 | -1.807 | -1.807 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 129 | LEU | 0 | 0.023 | 0.002 | 7.206 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 130 | PHE | 0 | 0.015 | 0.020 | 9.489 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 131 | ASP | -1 | -0.871 | -0.943 | 8.146 | -2.176 | -2.176 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 132 | PHE | 0 | -0.061 | -0.026 | 11.000 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 133 | ILE | 0 | 0.010 | -0.009 | 12.829 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 134 | THR | 0 | -0.056 | -0.016 | 13.553 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 135 | GLU | -1 | -0.992 | -0.997 | 13.248 | -1.096 | -1.096 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 136 | ARG | 1 | 0.784 | 0.877 | 16.482 | 0.754 | 0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 137 | GLY | 0 | -0.023 | 0.002 | 18.535 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 138 | ALA | 0 | -0.037 | -0.027 | 19.468 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 139 | LEU | 0 | -0.008 | 0.001 | 16.809 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 140 | GLN | 0 | 0.025 | 0.001 | 21.224 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 141 | GLU | -1 | -0.735 | -0.855 | 23.047 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 142 | GLU | -1 | -0.862 | -0.906 | 24.134 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 143 | LEU | 0 | 0.031 | 0.027 | 17.474 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 144 | ALA | 0 | 0.008 | -0.007 | 19.756 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 145 | ARG | 1 | 0.885 | 0.927 | 20.782 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 146 | SER | 0 | 0.052 | 0.040 | 18.406 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 147 | PHE | 0 | -0.003 | -0.015 | 14.741 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 148 | PHE | 0 | 0.052 | 0.004 | 17.056 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 149 | TRP | 0 | 0.022 | 0.017 | 19.166 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 150 | GLN | 0 | 0.014 | 0.000 | 14.792 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 151 | VAL | 0 | 0.006 | 0.010 | 13.862 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 152 | LEU | 0 | -0.002 | -0.006 | 15.542 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 153 | GLU | -1 | -0.874 | -0.922 | 17.423 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 154 | ALA | 0 | -0.030 | -0.001 | 12.327 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 155 | VAL | 0 | 0.012 | -0.009 | 14.287 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 156 | ARG | 1 | 0.887 | 0.943 | 15.746 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 157 | HIS | 0 | -0.031 | -0.007 | 13.463 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 158 | CYS | 0 | -0.017 | -0.003 | 12.521 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 159 | HIS | 0 | 0.022 | 0.010 | 15.404 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 160 | ASN | 0 | -0.046 | -0.012 | 18.483 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 161 | CYS | 0 | -0.048 | 0.000 | 16.447 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 162 | GLY | 0 | -0.033 | -0.026 | 18.375 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 163 | VAL | 0 | -0.060 | -0.032 | 12.289 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 164 | LEU | 0 | -0.042 | -0.015 | 14.810 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 165 | HIS | 0 | 0.004 | -0.009 | 6.916 | -0.835 | -0.835 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 166 | ARG | 1 | 0.722 | 0.836 | 10.444 | -1.217 | -1.217 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 167 | ASP | -1 | -0.741 | -0.851 | 6.950 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 168 | ILE | 0 | -0.014 | -0.002 | 8.954 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 169 | LYS | 1 | 0.878 | 0.929 | 6.114 | 0.814 | 0.814 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 170 | ASP | -1 | -0.759 | -0.874 | 10.535 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 171 | GLU | -1 | -0.901 | -0.967 | 5.518 | -2.620 | -2.620 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 173 | ILE | 0 | -0.010 | -0.010 | 7.285 | 0.643 | 0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 175 | ILE | 0 | 0.047 | 0.015 | 7.130 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 176 | ASP | -1 | -0.903 | -0.965 | 8.158 | -2.241 | -2.241 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 177 | LEU | 0 | 0.018 | -0.008 | 9.118 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 178 | ASN | 0 | -0.010 | 0.001 | 11.488 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 179 | ARG | 1 | 0.921 | 0.958 | 12.382 | 1.168 | 1.168 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 180 | GLY | 0 | 0.068 | 0.047 | 13.292 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 181 | GLU | -1 | -1.001 | -0.989 | 11.719 | -0.793 | -0.793 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 182 | LEU | 0 | -0.006 | 0.005 | 10.552 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 183 | LYS | 1 | 0.825 | 0.916 | 6.513 | 1.397 | 1.397 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 184 | LEU | 0 | 0.021 | 0.008 | 7.885 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 188 | GLY | 0 | -0.023 | -0.014 | 5.411 | -1.515 | -1.515 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 189 | SER | 0 | 0.043 | 0.029 | 6.687 | -1.316 | -1.316 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 190 | GLY | 0 | 0.017 | 0.028 | 8.927 | -0.577 | -0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 191 | ALA | 0 | -0.014 | -0.013 | 11.251 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 192 | LEU | 0 | 0.012 | 0.002 | 14.629 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 193 | LEU | 0 | -0.032 | 0.005 | 17.290 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 194 | LYS | 1 | 0.887 | 0.955 | 19.260 | -0.772 | -0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 195 | ASP | -1 | -0.795 | -0.876 | 22.701 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 196 | THR | 0 | -0.058 | -0.033 | 25.309 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 197 | VAL | 0 | -0.053 | -0.022 | 23.935 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 198 | TYR | 0 | -0.029 | -0.040 | 18.356 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 199 | THR | 0 | 0.015 | -0.017 | 21.066 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 200 | ASP | -1 | -0.861 | -0.909 | 16.068 | 0.964 | 0.964 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 201 | PHE | 0 | -0.037 | -0.028 | 13.597 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 202 | ASP | -1 | -0.936 | -0.957 | 10.275 | 0.611 | 0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 203 | GLY | 0 | 0.057 | 0.060 | 9.597 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 204 | THR | 0 | -0.006 | -0.026 | 9.214 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 205 | ARG | 1 | 0.851 | 0.903 | 11.236 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 206 | VAL | 0 | 0.052 | 0.065 | 13.053 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 207 | TYR | 0 | 0.062 | 0.027 | 12.173 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 208 | SER | 0 | -0.110 | -0.083 | 15.383 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 209 | PRO | 0 | 0.010 | 0.010 | 17.143 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 210 | PRO | 0 | 0.062 | 0.015 | 20.716 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 211 | GLU | -1 | -0.811 | -0.902 | 22.802 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 212 | TRP | 0 | -0.011 | 0.007 | 17.925 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 213 | ILE | 0 | -0.004 | 0.008 | 19.251 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 214 | ARG | 1 | 0.867 | 0.943 | 22.573 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 215 | TYR | 0 | -0.046 | -0.038 | 25.381 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 216 | HIS | 0 | 0.035 | 0.031 | 21.297 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 217 | ARG | 1 | 0.895 | 0.940 | 22.922 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 218 | TYR | 0 | -0.004 | -0.023 | 16.575 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 219 | HIS | 0 | 0.015 | 0.009 | 22.253 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 220 | GLY | 0 | 0.061 | 0.017 | 19.155 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 221 | ARG | 1 | 0.881 | 0.908 | 19.268 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 222 | SER | 0 | 0.045 | 0.023 | 21.240 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 223 | ALA | 0 | 0.039 | 0.027 | 18.349 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 224 | ALA | 0 | 0.007 | 0.005 | 16.873 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 225 | VAL | 0 | 0.037 | 0.039 | 17.894 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 226 | TRP | 0 | 0.006 | 0.016 | 18.542 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 227 | SER | 0 | -0.037 | -0.039 | 14.911 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 228 | LEU | 0 | 0.009 | -0.001 | 16.625 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 229 | GLY | 0 | 0.046 | 0.013 | 18.423 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 230 | ILE | 0 | -0.062 | -0.022 | 16.359 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 231 | LEU | 0 | 0.025 | 0.019 | 14.529 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 232 | LEU | 0 | -0.008 | 0.004 | 17.265 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 233 | TYR | 0 | -0.076 | -0.114 | 20.491 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 234 | ASP | -1 | -0.843 | -0.935 | 15.216 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 235 | MET | 0 | -0.036 | 0.003 | 16.282 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 236 | VAL | 0 | -0.007 | -0.010 | 19.428 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 237 | CYS | 0 | -0.144 | -0.076 | 21.840 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 238 | GLY | 0 | 0.000 | 0.002 | 19.378 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 239 | ASP | -1 | -0.855 | -0.913 | 16.939 | -0.536 | -0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 240 | ILE | 0 | 0.018 | 0.009 | 14.567 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 241 | PRO | 0 | -0.118 | -0.057 | 17.960 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 242 | PHE | 0 | -0.048 | -0.043 | 19.626 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 243 | GLU | -1 | -0.897 | -0.952 | 16.099 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 244 | HIS | 0 | -0.031 | 0.003 | 18.751 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 245 | ASP | -1 | -0.748 | -0.875 | 20.337 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 246 | GLU | -1 | -0.923 | -0.984 | 22.415 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 247 | GLU | -1 | -0.898 | -0.955 | 22.746 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 248 | ILE | 0 | 0.019 | 0.028 | 18.825 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 249 | ILE | 0 | -0.080 | -0.046 | 23.334 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 250 | ARG | 1 | 0.889 | 0.956 | 26.409 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 251 | GLY | 0 | 0.035 | 0.014 | 26.207 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 252 | GLN | 0 | -0.091 | -0.045 | 27.270 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 253 | VAL | 0 | 0.058 | 0.044 | 25.441 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 254 | PHE | 0 | 0.018 | 0.021 | 26.857 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 255 | PHE | 0 | 0.041 | 0.053 | 26.053 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 256 | ARG | 1 | 0.938 | 0.984 | 21.400 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 257 | GLN | 0 | 0.020 | 0.019 | 24.919 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 258 | ARG | 1 | 0.929 | 0.957 | 27.959 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 259 | VAL | 0 | 0.037 | 0.026 | 26.693 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 260 | SER | 0 | -0.090 | -0.071 | 29.875 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 261 | SER | 0 | 0.024 | -0.012 | 31.549 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 262 | GLU | -1 | -0.901 | -0.948 | 32.435 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 263 | CYS | 0 | 0.055 | 0.032 | 26.797 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 264 | GLN | 0 | -0.041 | -0.015 | 28.168 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 265 | HIS | 0 | -0.016 | 0.008 | 29.461 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 266 | LEU | 0 | 0.042 | 0.026 | 25.593 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 267 | ILE | 0 | 0.030 | 0.012 | 24.042 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 268 | ARG | 1 | 0.839 | 0.895 | 25.814 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 269 | TRP | 0 | -0.026 | 0.010 | 28.413 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 270 | CYS | 0 | -0.016 | -0.015 | 22.987 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 271 | LEU | 0 | -0.038 | -0.013 | 21.628 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 272 | ALA | 0 | 0.034 | 0.032 | 25.169 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 273 | LEU | 0 | 0.004 | -0.004 | 26.806 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 274 | ARG | 1 | 0.863 | 0.945 | 27.766 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 275 | PRO | 0 | 0.044 | 0.007 | 25.664 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 276 | SER | 0 | -0.029 | -0.030 | 27.048 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 277 | ASP | -1 | -0.899 | -0.941 | 29.880 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 278 | ARG | 1 | 0.681 | 0.821 | 23.085 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 279 | PRO | 0 | 0.004 | 0.038 | 25.812 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 280 | THR | 0 | -0.001 | -0.016 | 25.851 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 281 | PHE | 0 | 0.024 | -0.017 | 19.217 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 282 | GLU | -1 | -0.950 | -0.968 | 24.298 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 283 | GLU | -1 | -0.881 | -0.949 | 27.472 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 284 | ILE | 0 | -0.034 | -0.015 | 23.045 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 285 | GLN | 0 | -0.047 | -0.049 | 22.158 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 286 | ASN | 0 | -0.008 | 0.002 | 26.272 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 287 | HIS | 0 | -0.051 | -0.020 | 28.903 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 288 | PRO | 0 | 0.017 | -0.003 | 30.278 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 289 | TRP | 0 | 0.046 | 0.010 | 23.533 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 290 | MET | 0 | -0.110 | -0.036 | 23.250 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 291 | GLN | 0 | -0.030 | 0.004 | 27.268 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 292 | ASP | -1 | -0.947 | -0.976 | 28.806 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 293 | VAL | 0 | -0.057 | -0.016 | 22.362 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 294 | LEU | 0 | 0.005 | 0.018 | 22.347 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 295 | LEU | 0 | -0.016 | -0.021 | 21.615 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 296 | PRO | 0 | 0.024 | 0.006 | 16.089 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 297 | GLN | 0 | 0.009 | 0.003 | 17.539 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 298 | GLU | -1 | -0.851 | -0.917 | 19.121 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 299 | THR | 0 | -0.029 | -0.045 | 17.770 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 300 | ALA | 0 | -0.012 | -0.021 | 16.452 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 301 | GLU | -1 | -0.935 | -0.969 | 17.941 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 302 | ILE | 0 | -0.071 | -0.018 | 21.245 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 303 | HIS | 0 | -0.082 | -0.065 | 19.154 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 304 | LEU | 0 | -0.108 | -0.039 | 13.789 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 305 | HIS | -1 | -0.953 | -0.943 | 16.287 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |