FMODB ID: N2Z8Q
Calculation Name: 5VUC-BE-Other426
Preferred Name: Serine/threonine-protein kinase PIM1
Target Type: SINGLE PROTEIN
Ligand Name: (2z)-2-(1h-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
ligand 3-letter code: 8GR
PDB ID: 5VUC
Chain ID: BE
ChEMBL ID: CHEMBL2147
UniProt ID: P11309
Base Structure: Modeling from template (5VUC)
Registration Date: 2024-07-23
Reference: Koji Okuwaki, Naoki Watanabe, Koichiro Kato, Chiduru Watanabe, Naofumi Nakayama, Akifumi Kato, Yoshio Okiyama, Yuji Mochizuki, Tatsuya Nakano, Teruki Honma, Kaori Fukuzawa, Geometry Optimization of Ligand Binding Site of Proteins using Frozen Domain Approach with the Fragment Molecular orbital method, To be published.
Modeling method
Optimization | ABINIT-MP:FMO/FD/HF/6-31G* |
---|---|
Restraint | Partial optimization |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Manual |
Number of fragment | 271 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603 |
Total energy (hartree)
FMO2-HF: Electronic energy | -3983759.900259 |
---|---|
FMO2-HF: Nuclear repulsion | 3874116.414544 |
FMO2-HF: Total energy | -109643.485715 |
FMO2-MP2: Total energy | -109966.40196 |
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. |
-466.2226 | -439.1894 | 73.4848 | -34.8120 | -65.7060 | 0.1238 |
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. |
-82.868 | -57.153 | 39.877 | -16.832 | -48.759 | 0.054 |
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 | 2.371 | -2.713 | -2.032 | 3.679 | -0.919 | -3.441 | 0.013 |
9 | B | 45 | GLY | 0 | 0.046 | 0.025 | 2.682 | -4.147 | -3.133 | 0.838 | -0.399 | -1.452 | 0.008 |
10 | B | 46 | SER | 0 | -0.075 | -0.032 | 2.979 | 1.093 | 2.193 | 0.183 | -0.008 | -1.275 | 0.000 |
11 | B | 47 | GLY | 0 | 0.074 | 0.033 | 3.327 | -3.394 | -2.624 | 0.097 | -0.339 | -0.528 | -0.003 |
12 | B | 48 | GLY | 0 | -0.042 | -0.017 | 4.856 | 0.809 | 0.822 | -0.001 | -0.004 | -0.009 | 0.000 |
13 | B | 49 | PHE | 0 | 0.047 | 0.026 | 2.363 | -2.019 | 0.105 | 1.765 | -0.740 | -3.148 | 0.004 |
16 | B | 52 | VAL | 0 | 0.010 | 0.011 | 2.675 | -4.027 | -0.201 | 2.826 | -1.364 | -5.288 | 0.018 |
17 | B | 53 | TYR | 0 | -0.004 | 0.013 | 5.547 | -1.878 | -1.726 | -0.001 | -0.007 | -0.144 | 0.000 |
29 | B | 65 | ALA | 0 | 0.023 | 0.013 | 2.819 | -1.156 | 0.663 | 2.362 | -1.062 | -3.119 | 0.010 |
30 | B | 66 | ILE | 0 | -0.042 | -0.034 | 4.875 | -1.209 | -0.919 | 0.000 | -0.037 | -0.254 | 0.000 |
31 | B | 67 | LYS | 1 | 0.806 | 0.884 | 1.855 | -33.777 | -34.189 | 8.809 | -3.612 | -4.783 | 0.048 |
53 | B | 89 | GLU | -1 | -0.752 | -0.850 | 4.180 | 14.518 | 14.880 | 0.001 | -0.029 | -0.334 | 0.000 |
68 | B | 104 | ILE | 0 | -0.041 | 0.001 | 2.220 | -1.918 | -0.666 | 1.825 | -0.714 | -2.363 | -0.001 |
84 | B | 120 | LEU | 0 | 0.020 | 0.000 | 2.503 | -2.029 | -0.240 | 1.512 | -0.699 | -2.603 | 0.001 |
85 | B | 121 | GLU | -1 | -0.780 | -0.899 | 4.192 | -3.639 | -2.960 | 0.000 | -0.229 | -0.450 | -0.001 |
86 | B | 122 | ARG | 1 | 0.803 | 0.901 | 1.930 | -15.684 | -15.539 | 8.743 | -3.768 | -5.119 | -0.038 |
87 | B | 123 | PRO | 0 | 0.024 | 0.017 | 2.835 | 1.743 | 1.916 | 0.117 | 0.565 | -0.854 | -0.002 |
88 | B | 124 | GLU | -1 | -0.898 | -0.921 | 4.506 | -0.777 | -0.626 | -0.001 | -0.022 | -0.128 | 0.000 |
90 | B | 126 | VAL | 0 | -0.033 | -0.034 | 2.813 | -0.851 | -0.217 | 0.138 | -0.170 | -0.603 | -0.001 |
136 | B | 172 | ASN | 0 | -0.123 | -0.070 | 5.022 | -0.165 | 0.114 | -0.001 | -0.012 | -0.267 | 0.000 |
138 | B | 174 | LEU | 0 | -0.035 | -0.015 | 2.791 | -2.358 | -0.874 | 2.812 | -0.685 | -3.612 | 0.002 |
149 | B | 185 | ILE | 0 | -0.054 | -0.028 | 2.883 | -3.828 | -0.557 | 1.448 | -0.817 | -3.902 | 0.004 |
150 | B | 186 | ASP | -1 | -0.790 | -0.895 | 2.651 | 1.217 | 5.708 | 2.570 | -2.315 | -4.745 | -0.011 |
151 | B | 187 | PHE | 0 | -0.019 | -0.024 | 3.368 | -5.197 | -5.569 | 0.156 | 0.554 | -0.338 | 0.003 |
1 | B | 37 | GLN | 1 | 0.856 | 0.921 | 15.635 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | B | 38 | TYR | 0 | 0.098 | 0.033 | 10.919 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | B | 39 | GLN | 0 | 0.003 | 0.010 | 13.703 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | B | 40 | VAL | 0 | -0.020 | -0.013 | 11.731 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 41 | GLY | 0 | 0.005 | 0.011 | 10.372 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 42 | PRO | 0 | 0.024 | 0.004 | 8.416 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 43 | LEU | 0 | -0.019 | -0.019 | 6.868 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 50 | GLY | 0 | 0.070 | 0.045 | 6.423 | 0.659 | 0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 51 | SER | 0 | -0.049 | -0.031 | 5.596 | -1.022 | -1.022 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 54 | SER | 0 | 0.088 | 0.047 | 5.556 | 0.798 | 0.798 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 55 | GLY | 0 | -0.030 | -0.016 | 6.495 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 56 | ILE | 0 | 0.013 | 0.024 | 8.321 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 57 | ARG | 1 | 0.844 | 0.905 | 10.928 | 0.600 | 0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 58 | VAL | 0 | -0.019 | -0.019 | 12.757 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 59 | SER | 0 | -0.041 | -0.029 | 16.400 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 60 | ASP | -1 | -0.787 | -0.889 | 14.166 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 61 | ASN | 0 | -0.052 | -0.018 | 13.961 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 62 | LEU | 0 | 0.021 | 0.028 | 8.997 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 63 | PRO | 0 | 0.046 | 0.022 | 6.449 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 64 | VAL | 0 | -0.048 | -0.023 | 5.474 | -0.645 | -0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 68 | HIS | 0 | -0.042 | -0.017 | 6.752 | -1.027 | -1.027 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 69 | VAL | 0 | -0.006 | -0.010 | 6.961 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 70 | GLU | -1 | -0.871 | -0.954 | 9.405 | 0.702 | 0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 71 | LYS | 1 | 0.769 | 0.874 | 12.129 | -0.926 | -0.926 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 72 | ASP | -1 | -0.931 | -0.964 | 14.665 | 0.622 | 0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 73 | ARG | 1 | 0.920 | 0.961 | 10.634 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 74 | ILE | 0 | -0.070 | -0.026 | 10.930 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 75 | SER | 0 | 0.008 | 0.022 | 10.386 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 76 | ASP | -1 | -0.846 | -0.926 | 12.378 | 0.813 | 0.813 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 77 | TRP | 0 | -0.083 | -0.053 | 13.517 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 78 | GLY | 0 | -0.010 | -0.017 | 15.367 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 79 | GLU | -1 | -0.934 | -0.974 | 16.444 | 0.567 | 0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 80 | LEU | 0 | -0.048 | -0.017 | 15.952 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 81 | PRO | 0 | 0.023 | 0.012 | 19.440 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 82 | ASN | 0 | -0.038 | -0.010 | 20.654 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 83 | GLY | 0 | 0.053 | 0.030 | 22.906 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 84 | THR | 0 | -0.063 | -0.045 | 19.398 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 85 | ARG | 1 | 0.976 | 0.989 | 18.849 | -0.695 | -0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 86 | VAL | 0 | -0.018 | -0.003 | 13.900 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 87 | PRO | 0 | 0.059 | 0.038 | 10.027 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 88 | MET | 0 | 0.065 | 0.032 | 11.786 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 90 | VAL | 0 | 0.009 | 0.004 | 8.880 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 91 | VAL | 0 | -0.018 | -0.014 | 10.952 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 92 | LEU | 0 | -0.034 | -0.023 | 10.408 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 93 | LEU | 0 | 0.041 | 0.014 | 5.884 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 94 | LYS | 1 | 0.896 | 0.954 | 10.111 | -1.287 | -1.287 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 95 | LYS | 1 | 0.881 | 0.963 | 13.023 | -0.899 | -0.899 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 96 | VAL | 0 | 0.039 | 0.031 | 10.618 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 97 | SER | 0 | -0.041 | -0.016 | 12.059 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 98 | SER | 0 | 0.356 | 0.018 | 12.911 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 99 | GLY | 0 | -0.115 | 0.022 | 13.339 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 100 | PHE | 0 | -0.511 | -0.037 | 13.341 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 101 | SER | 0 | 0.257 | -0.007 | 12.200 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 102 | GLY | 0 | 0.093 | 0.045 | 10.902 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 103 | VAL | 0 | -0.010 | 0.005 | 8.141 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 105 | ARG | 1 | 0.910 | 0.933 | 5.544 | 1.976 | 1.976 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 106 | LEU | 0 | -0.036 | -0.018 | 5.973 | -0.863 | -0.863 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 107 | LEU | 0 | -0.087 | -0.050 | 7.219 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 108 | ASP | -1 | -0.898 | -0.944 | 9.413 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 109 | TRP | 0 | -0.063 | -0.042 | 9.905 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 110 | PHE | 0 | -0.002 | 0.006 | 12.147 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 111 | GLU | -1 | -0.845 | -0.924 | 14.219 | 1.172 | 1.172 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 112 | ARG | 1 | 0.898 | 0.952 | 15.637 | -1.265 | -1.265 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 113 | PRO | 0 | 0.016 | -0.013 | 18.110 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 114 | ASP | -1 | -0.853 | -0.925 | 17.712 | 0.630 | 0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 115 | SER | 0 | -0.003 | 0.004 | 13.168 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 116 | PHE | 0 | 0.003 | 0.005 | 11.515 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 117 | VAL | 0 | -0.028 | -0.014 | 10.494 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 118 | LEU | 0 | 0.011 | -0.003 | 6.398 | -0.614 | -0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 119 | ILE | 0 | -0.043 | -0.011 | 7.383 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 125 | PRO | 0 | 0.008 | -0.002 | 7.277 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 127 | GLN | 0 | 0.016 | 0.010 | 6.152 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 128 | ASP | -1 | -0.776 | -0.846 | 6.239 | -1.305 | -1.305 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 129 | LEU | 0 | 0.022 | 0.002 | 7.925 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 130 | PHE | 0 | 0.014 | 0.020 | 9.291 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 131 | ASP | -1 | -0.871 | -0.942 | 8.969 | -1.002 | -1.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 132 | PHE | 0 | -0.060 | -0.026 | 11.802 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 133 | ILE | 0 | 0.010 | -0.009 | 13.382 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 134 | THR | 0 | -0.056 | -0.016 | 13.375 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 135 | GLU | -1 | -0.992 | -0.997 | 13.653 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 136 | ARG | 1 | 0.784 | 0.877 | 16.692 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 137 | GLY | 0 | -0.023 | 0.002 | 19.233 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 138 | ALA | 0 | -0.037 | -0.027 | 20.226 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 139 | LEU | 0 | -0.008 | 0.001 | 17.296 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 140 | GLN | 0 | 0.025 | 0.001 | 21.665 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 141 | GLU | -1 | -0.735 | -0.856 | 23.291 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 142 | GLU | -1 | -0.862 | -0.906 | 24.280 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 143 | LEU | 0 | 0.031 | 0.027 | 17.680 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 144 | ALA | 0 | 0.008 | -0.007 | 19.972 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 145 | ARG | 1 | 0.884 | 0.927 | 20.906 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 146 | SER | 0 | 0.052 | 0.040 | 18.331 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 147 | PHE | 0 | -0.003 | -0.015 | 14.945 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 148 | PHE | 0 | 0.052 | 0.004 | 16.977 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 149 | TRP | 0 | 0.022 | 0.017 | 19.052 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 150 | GLN | 0 | 0.014 | 0.001 | 14.691 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 151 | VAL | 0 | 0.005 | 0.010 | 13.790 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 152 | LEU | 0 | -0.002 | -0.006 | 15.425 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 153 | GLU | -1 | -0.874 | -0.921 | 17.323 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 154 | ALA | 0 | -0.030 | -0.002 | 12.206 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 155 | VAL | 0 | 0.011 | -0.009 | 14.219 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 156 | ARG | 1 | 0.887 | 0.943 | 15.716 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 157 | HIS | 0 | -0.031 | -0.007 | 13.353 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 158 | CYS | 0 | -0.017 | -0.003 | 12.387 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 159 | HIS | 0 | 0.022 | 0.011 | 15.271 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 160 | ASN | 0 | -0.046 | -0.012 | 18.447 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 161 | CYS | 0 | -0.048 | 0.000 | 16.330 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 162 | GLY | 0 | -0.033 | -0.026 | 18.343 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 163 | VAL | 0 | -0.060 | -0.032 | 12.275 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 164 | LEU | 0 | -0.041 | -0.015 | 14.785 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 165 | HIS | 0 | 0.004 | -0.009 | 6.855 | -0.654 | -0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 166 | ARG | 1 | 0.722 | 0.836 | 10.421 | -0.732 | -0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 167 | ASP | -1 | -0.741 | -0.851 | 6.919 | -0.563 | -0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 168 | ILE | 0 | -0.014 | -0.002 | 8.893 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 169 | LYS | 1 | 0.878 | 0.929 | 6.027 | 1.930 | 1.930 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 170 | ASP | -1 | -0.759 | -0.874 | 10.357 | -0.626 | -0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 171 | GLU | -1 | -0.901 | -0.967 | 5.339 | -3.449 | -3.449 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 173 | ILE | 0 | -0.010 | -0.009 | 7.213 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 175 | ILE | 0 | 0.047 | 0.015 | 7.273 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 176 | ASP | -1 | -0.903 | -0.964 | 8.256 | -1.317 | -1.317 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 177 | LEU | 0 | 0.018 | -0.008 | 9.056 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 178 | ASN | 0 | -0.010 | 0.001 | 11.465 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 179 | ARG | 1 | 0.921 | 0.958 | 12.279 | 0.803 | 0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 180 | GLY | 0 | 0.068 | 0.047 | 13.229 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 181 | GLU | -1 | -1.001 | -0.989 | 11.614 | -0.710 | -0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 182 | LEU | 0 | -0.006 | 0.005 | 10.464 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 183 | LYS | 1 | 0.828 | 0.918 | 6.381 | 1.416 | 1.416 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 184 | LEU | 0 | 0.022 | 0.009 | 7.827 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 188 | GLY | 0 | -0.022 | -0.014 | 5.425 | -1.290 | -1.290 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 189 | SER | 0 | 0.041 | 0.028 | 6.722 | -1.141 | -1.141 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 190 | GLY | 0 | 0.018 | 0.029 | 8.947 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 191 | ALA | 0 | -0.014 | -0.013 | 11.252 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 192 | LEU | 0 | 0.012 | 0.002 | 14.638 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 193 | LEU | 0 | -0.032 | 0.005 | 17.297 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 194 | LYS | 1 | 0.887 | 0.955 | 19.250 | -0.467 | -0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 195 | ASP | -1 | -0.795 | -0.875 | 22.694 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 196 | THR | 0 | -0.058 | -0.033 | 25.304 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 197 | VAL | 0 | -0.053 | -0.022 | 23.932 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 198 | TYR | 0 | -0.029 | -0.040 | 18.362 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 199 | THR | 0 | 0.016 | -0.017 | 21.086 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 200 | ASP | -1 | -0.861 | -0.909 | 16.099 | 0.556 | 0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 201 | PHE | 0 | -0.037 | -0.028 | 13.578 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 202 | ASP | -1 | -0.936 | -0.957 | 10.325 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 203 | GLY | 0 | 0.057 | 0.060 | 9.593 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 204 | THR | 0 | -0.006 | -0.026 | 9.148 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 205 | ARG | 1 | 0.851 | 0.903 | 11.191 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 206 | VAL | 0 | 0.052 | 0.065 | 12.957 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 207 | TYR | 0 | 0.062 | 0.027 | 12.033 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 208 | SER | 0 | -0.110 | -0.083 | 15.289 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 209 | PRO | 0 | 0.010 | 0.010 | 17.115 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 210 | PRO | 0 | 0.062 | 0.015 | 20.685 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 211 | GLU | -1 | -0.811 | -0.902 | 22.785 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 212 | TRP | 0 | -0.011 | 0.007 | 17.868 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 213 | ILE | 0 | -0.004 | 0.008 | 19.208 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 214 | ARG | 1 | 0.868 | 0.943 | 22.522 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 215 | TYR | 0 | -0.046 | -0.038 | 25.379 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 216 | HIS | 0 | 0.035 | 0.031 | 21.264 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 217 | ARG | 1 | 0.895 | 0.940 | 22.936 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 218 | TYR | 0 | -0.005 | -0.023 | 16.576 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 219 | HIS | 0 | 0.015 | 0.009 | 22.247 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 220 | GLY | 0 | 0.061 | 0.017 | 19.133 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 221 | ARG | 1 | 0.881 | 0.908 | 19.235 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 222 | SER | 0 | 0.045 | 0.023 | 21.194 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 223 | ALA | 0 | 0.039 | 0.027 | 18.320 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 224 | ALA | 0 | 0.007 | 0.005 | 16.824 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 225 | VAL | 0 | 0.038 | 0.039 | 17.845 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 226 | TRP | 0 | 0.006 | 0.017 | 18.497 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 227 | SER | 0 | -0.037 | -0.040 | 14.853 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 228 | LEU | 0 | 0.009 | -0.001 | 16.549 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 229 | GLY | 0 | 0.046 | 0.013 | 18.351 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 230 | ILE | 0 | -0.062 | -0.022 | 16.217 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 231 | LEU | 0 | 0.025 | 0.019 | 14.372 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 232 | LEU | 0 | -0.008 | 0.004 | 17.111 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 233 | TYR | 0 | -0.076 | -0.114 | 20.324 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 234 | ASP | -1 | -0.843 | -0.935 | 15.034 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 235 | MET | 0 | -0.036 | 0.003 | 16.663 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 236 | VAL | 0 | -0.007 | -0.010 | 19.485 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 237 | CYS | 0 | -0.144 | -0.076 | 21.655 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 238 | GLY | 0 | 0.000 | 0.002 | 19.185 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 239 | ASP | -1 | -0.855 | -0.913 | 16.770 | -0.581 | -0.581 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 240 | ILE | 0 | 0.018 | 0.009 | 14.426 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 241 | PRO | 0 | -0.118 | -0.057 | 17.802 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 242 | PHE | 0 | -0.048 | -0.043 | 19.493 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 243 | GLU | -1 | -0.897 | -0.952 | 15.987 | -0.656 | -0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 244 | HIS | 0 | -0.031 | 0.003 | 18.664 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 245 | ASP | -1 | -0.748 | -0.875 | 20.293 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 246 | GLU | -1 | -0.923 | -0.984 | 22.356 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 247 | GLU | -1 | -0.898 | -0.955 | 22.637 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 248 | ILE | 0 | 0.019 | 0.028 | 18.743 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 249 | ILE | 0 | -0.080 | -0.046 | 23.247 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 250 | ARG | 1 | 0.889 | 0.956 | 26.337 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 251 | GLY | 0 | 0.035 | 0.014 | 26.100 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 252 | GLN | 0 | -0.091 | -0.045 | 27.165 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 253 | VAL | 0 | 0.058 | 0.043 | 25.293 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 254 | PHE | 0 | 0.018 | 0.021 | 26.711 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 255 | PHE | 0 | 0.041 | 0.053 | 25.885 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 256 | ARG | 1 | 0.937 | 0.984 | 21.240 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 257 | GLN | 0 | 0.020 | 0.019 | 24.730 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 258 | ARG | 1 | 0.929 | 0.957 | 27.773 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 259 | VAL | 0 | 0.037 | 0.026 | 26.514 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 260 | SER | 0 | -0.090 | -0.071 | 29.693 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 261 | SER | 0 | 0.024 | -0.012 | 31.376 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 262 | GLU | -1 | -0.901 | -0.948 | 32.558 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 263 | CYS | 0 | 0.055 | 0.032 | 26.630 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 264 | GLN | 0 | -0.041 | -0.015 | 28.008 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 265 | HIS | 0 | -0.016 | 0.008 | 29.309 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 266 | LEU | 0 | 0.042 | 0.026 | 25.509 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 267 | ILE | 0 | 0.030 | 0.012 | 23.895 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 268 | ARG | 1 | 0.839 | 0.895 | 25.747 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 269 | TRP | 0 | -0.026 | 0.010 | 28.279 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 270 | CYS | 0 | -0.016 | -0.015 | 22.921 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 271 | LEU | 0 | -0.038 | -0.013 | 21.505 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 272 | ALA | 0 | 0.034 | 0.032 | 25.112 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 273 | LEU | 0 | 0.004 | -0.004 | 26.761 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 274 | ARG | 1 | 0.863 | 0.945 | 27.731 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 275 | PRO | 0 | 0.044 | 0.007 | 25.632 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 276 | SER | 0 | -0.028 | -0.030 | 27.011 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 277 | ASP | -1 | -0.899 | -0.941 | 29.841 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 278 | ARG | 1 | 0.681 | 0.821 | 23.044 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 279 | PRO | 0 | 0.004 | 0.038 | 25.747 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 280 | THR | 0 | -0.001 | -0.016 | 25.788 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 281 | PHE | 0 | 0.024 | -0.017 | 19.161 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 282 | GLU | -1 | -0.950 | -0.967 | 24.232 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 283 | GLU | -1 | -0.881 | -0.949 | 27.341 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 284 | ILE | 0 | -0.034 | -0.015 | 22.970 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 285 | GLN | 0 | -0.047 | -0.049 | 22.049 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 286 | ASN | 0 | -0.008 | 0.002 | 26.153 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 287 | HIS | 0 | -0.051 | -0.020 | 28.863 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 288 | PRO | 0 | 0.017 | -0.003 | 30.166 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 289 | TRP | 0 | 0.045 | 0.010 | 23.880 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 290 | MET | 0 | -0.110 | -0.036 | 23.151 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 291 | GLN | 0 | -0.030 | 0.004 | 27.112 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 292 | ASP | -1 | -0.947 | -0.976 | 28.724 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 293 | VAL | 0 | -0.057 | -0.016 | 22.265 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 294 | LEU | 0 | 0.005 | 0.018 | 22.272 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 295 | LEU | 0 | -0.016 | -0.021 | 21.515 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 296 | PRO | 0 | 0.023 | 0.006 | 15.992 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 297 | GLN | 0 | 0.009 | 0.003 | 17.477 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 298 | GLU | -1 | -0.851 | -0.917 | 19.040 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 299 | THR | 0 | -0.029 | -0.045 | 17.825 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 300 | ALA | 0 | -0.012 | -0.021 | 16.393 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 301 | GLU | -1 | -0.935 | -0.969 | 17.917 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 302 | ILE | 0 | -0.071 | -0.018 | 21.279 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 303 | HIS | 0 | -0.082 | -0.065 | 19.331 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 304 | LEU | 0 | -0.108 | -0.039 | 13.935 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 305 | HIS | -1 | -0.953 | -0.943 | 16.267 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |