![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YVJZ2
Calculation Name: 3B8O-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3B8O
Chain ID: A
UniProt ID: P0AG01
Base Structure: X-ray
Registration Date: 2023-09-23
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 221 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2379174.494562 |
---|---|
FMO2-HF: Nuclear repulsion | 2288947.983768 |
FMO2-HF: Total energy | -90226.510794 |
FMO2-MP2: Total energy | -90488.671092 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F036265/ligand_interaction/ligand_F036265.png)
Ligand Interaction
![ligand interaction](./Kdata/F036265/ligand_interaction/ligand_interaction_F036265.png)
Ligand binding energy
"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. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:55:GLU)
Summations of interaction energy for
fragment #1(A:55:GLU)
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. |
-66.436 | -60.84 | 21.806 | -14.462 | -12.937 | 0.1 |
Interaction energy analysis for fragmet #1(A:55:GLU)
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 57 | SER | 0 | -0.021 | -0.052 | 3.888 | -4.379 | -2.764 | -0.018 | -0.871 | -0.726 | 0.002 |
4 | A | 58 | SER | 0 | -0.002 | 0.008 | 6.861 | -2.047 | -2.047 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 59 | THR | 0 | -0.038 | -0.042 | 10.340 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 60 | ALA | 0 | -0.011 | 0.007 | 13.585 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 61 | ILE | 0 | 0.002 | -0.006 | 16.952 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 62 | THR | 0 | -0.024 | 0.008 | 20.289 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 63 | ASP | -1 | -0.811 | -0.891 | 23.087 | 9.873 | 9.873 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 64 | ARG | 1 | 0.817 | 0.875 | 26.710 | -9.135 | -9.135 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 65 | PRO | 0 | -0.047 | 0.001 | 29.548 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 66 | THR | 0 | 0.002 | -0.030 | 30.893 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 67 | VAL | 0 | 0.065 | 0.009 | 34.257 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 68 | ASN | 0 | -0.009 | -0.010 | 35.806 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 69 | MET | 0 | -0.081 | -0.016 | 28.645 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 70 | LEU | 0 | 0.056 | 0.032 | 32.608 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 71 | GLY | 0 | 0.043 | 0.032 | 34.865 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 72 | GLY | 0 | -0.014 | -0.023 | 37.445 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 73 | TYR | 0 | 0.052 | 0.038 | 36.361 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 74 | TYR | 0 | 0.020 | 0.000 | 38.496 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 75 | SER | 0 | -0.035 | -0.031 | 39.793 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 76 | GLN | 0 | 0.036 | 0.031 | 41.792 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 77 | GLN | 0 | 0.058 | 0.030 | 39.505 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 78 | GLN | 0 | 0.002 | -0.022 | 42.316 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 79 | PHE | 0 | -0.035 | -0.003 | 44.832 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 80 | LEU | 0 | 0.007 | -0.004 | 43.945 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 81 | ARG | 1 | 0.899 | 0.962 | 40.466 | -7.213 | -7.213 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 82 | ASN | 0 | -0.073 | -0.022 | 46.898 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 83 | LEU | 0 | -0.021 | -0.017 | 49.833 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 84 | ASP | -1 | -1.001 | -0.986 | 46.954 | 6.282 | 6.282 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 85 | VAL | 0 | -0.022 | -0.004 | 50.663 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 95 | PRO | 0 | 0.020 | 0.017 | 38.131 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 96 | SER | 0 | -0.007 | -0.049 | 37.084 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 97 | VAL | 0 | 0.057 | 0.023 | 37.043 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 98 | MET | 0 | 0.024 | 0.000 | 33.810 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 99 | ASP | -1 | -0.803 | -0.852 | 32.769 | 8.643 | 8.643 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 100 | GLU | -1 | -0.821 | -0.899 | 32.558 | 8.491 | 8.491 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 101 | ALA | 0 | -0.006 | 0.003 | 31.845 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 102 | TYR | 0 | -0.021 | -0.029 | 24.865 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 103 | LYS | 1 | 0.836 | 0.909 | 27.735 | -8.166 | -8.166 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 104 | GLU | -1 | -0.817 | -0.896 | 28.185 | 10.050 | 10.050 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 105 | PHE | 0 | -0.014 | -0.011 | 21.372 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 106 | VAL | 0 | -0.005 | 0.000 | 23.468 | 0.489 | 0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 107 | MET | 0 | -0.014 | 0.008 | 23.145 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 108 | GLN | 0 | -0.034 | -0.039 | 23.663 | 0.705 | 0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 109 | LEU | 0 | -0.030 | -0.018 | 18.149 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 110 | ALA | 0 | 0.009 | 0.011 | 18.853 | 0.768 | 0.768 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 111 | SER | 0 | 0.002 | 0.022 | 19.850 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 112 | TRP | 0 | 0.005 | 0.002 | 16.921 | 0.642 | 0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 113 | ASP | -1 | -0.877 | -0.939 | 19.494 | 11.935 | 11.935 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 114 | THR | 0 | -0.006 | -0.011 | 19.794 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 115 | ARG | 1 | 0.875 | 0.944 | 14.870 | -15.285 | -15.285 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 116 | ARG | 1 | 0.972 | 0.984 | 16.485 | -11.902 | -11.902 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 117 | GLU | -1 | -0.875 | -0.925 | 18.384 | 11.742 | 11.742 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 118 | PHE | 0 | -0.001 | 0.001 | 12.775 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 119 | TRP | 0 | 0.043 | 0.007 | 8.999 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 120 | LEU | 0 | -0.016 | -0.007 | 15.454 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 121 | GLN | 0 | -0.052 | -0.012 | 18.471 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 122 | THR | 0 | 0.007 | 0.012 | 13.302 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 123 | ASP | -1 | -0.864 | -0.927 | 16.570 | 15.215 | 15.215 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 124 | TYR | 0 | -0.020 | -0.033 | 6.419 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 125 | TYR | 0 | 0.050 | -0.008 | 12.647 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 126 | LYS | 1 | 0.827 | 0.895 | 13.607 | -14.840 | -14.840 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 127 | GLN | 0 | -0.048 | -0.022 | 13.873 | 0.674 | 0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 128 | ARG | 1 | 0.809 | 0.880 | 8.243 | -28.635 | -28.635 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 129 | MET | 0 | -0.088 | -0.012 | 13.592 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 130 | VAL | 0 | -0.040 | -0.034 | 16.008 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 131 | GLY | 0 | -0.006 | 0.005 | 18.664 | -0.690 | -0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 132 | ASN | 0 | -0.037 | -0.007 | 20.267 | -0.720 | -0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 133 | SER | 0 | 0.037 | 0.017 | 20.730 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 134 | LYS | 1 | 0.988 | 0.984 | 19.317 | -13.754 | -13.754 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 135 | ALA | 0 | -0.015 | -0.023 | 17.197 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 136 | ASP | -1 | -0.707 | -0.850 | 16.389 | 16.540 | 16.540 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 137 | ALA | 0 | -0.020 | -0.007 | 16.921 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 138 | ALA | 0 | -0.059 | -0.034 | 15.585 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 139 | LEU | 0 | 0.055 | 0.042 | 10.526 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 140 | LEU | 0 | -0.014 | -0.008 | 12.270 | 0.834 | 0.834 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 141 | ASP | -1 | -0.929 | -0.971 | 14.177 | 16.485 | 16.485 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 142 | GLU | -1 | -0.914 | -0.954 | 7.831 | 26.839 | 26.839 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 143 | MET | 0 | -0.028 | -0.017 | 9.052 | 0.864 | 0.864 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 144 | ILE | 0 | -0.020 | 0.007 | 10.653 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 145 | ASN | 0 | -0.055 | -0.032 | 11.562 | -0.771 | -0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 146 | ASN | 0 | 0.008 | 0.013 | 6.329 | 1.531 | 1.531 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 147 | ILE | 0 | -0.011 | 0.008 | 8.993 | 1.041 | 1.041 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 148 | GLN | 0 | -0.046 | -0.030 | 8.453 | -0.615 | -0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 149 | PHE | 0 | 0.005 | -0.001 | 13.394 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 150 | ILE | 0 | -0.027 | -0.016 | 14.523 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 151 | PRO | 0 | -0.009 | 0.005 | 18.752 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 152 | GLY | 0 | 0.015 | 0.001 | 22.471 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 153 | ASP | -1 | -0.808 | -0.910 | 24.302 | 9.514 | 9.514 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 154 | PHE | 0 | -0.025 | -0.028 | 27.347 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 155 | THR | 0 | -0.080 | -0.031 | 30.298 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 156 | ARG | 1 | 0.903 | 0.954 | 25.997 | -10.512 | -10.512 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 157 | ALA | 0 | -0.030 | -0.008 | 28.455 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 158 | VAL | 0 | -0.041 | -0.009 | 22.295 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 159 | ASN | 0 | 0.020 | 0.007 | 23.711 | -0.470 | -0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 160 | ASP | -1 | -0.750 | -0.864 | 22.004 | 11.812 | 11.812 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 161 | SER | 0 | -0.055 | -0.034 | 17.390 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 162 | VAL | 0 | 0.013 | 0.016 | 14.457 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 163 | LYS | 1 | 0.849 | 0.924 | 6.690 | -28.138 | -28.138 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 164 | LEU | 0 | -0.015 | -0.003 | 7.837 | -0.685 | -0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 165 | ILE | 0 | -0.049 | -0.026 | 3.163 | 0.168 | 0.994 | 0.435 | -0.488 | -0.772 | 0.005 |
103 | A | 166 | ALA | 0 | 0.025 | 0.014 | 4.109 | -3.081 | -2.786 | -0.001 | -0.044 | -0.250 | 0.000 |
104 | A | 167 | GLU | -1 | -0.771 | -0.857 | 2.585 | 36.824 | 39.319 | 1.091 | -1.775 | -1.810 | -0.019 |
105 | A | 168 | THR | 0 | -0.040 | -0.043 | 3.085 | 10.311 | 11.548 | 0.194 | -0.609 | -0.822 | -0.006 |
106 | A | 169 | ALA | 0 | 0.063 | 0.019 | 5.111 | -4.170 | -4.119 | -0.001 | -0.003 | -0.047 | 0.000 |
107 | A | 170 | PRO | 0 | 0.063 | 0.022 | 7.433 | -2.579 | -2.579 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 171 | ASP | -1 | -0.852 | -0.898 | 7.516 | 28.110 | 28.110 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 172 | ALA | 0 | 0.000 | 0.001 | 6.401 | -2.348 | -2.348 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 173 | ASN | 0 | 0.019 | 0.007 | 8.328 | -3.044 | -3.044 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 174 | ASN | 0 | -0.033 | -0.034 | 11.906 | -2.739 | -2.739 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 175 | LEU | 0 | 0.005 | 0.020 | 8.998 | -1.537 | -1.537 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 176 | LEU | 0 | 0.008 | 0.012 | 11.799 | -1.354 | -1.354 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 177 | ARG | 1 | 0.807 | 0.886 | 13.367 | -17.844 | -17.844 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 178 | GLN | 0 | -0.008 | -0.008 | 15.705 | -0.926 | -0.926 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 179 | TYR | 0 | -0.021 | -0.018 | 14.812 | -0.854 | -0.854 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 180 | VAL | 0 | 0.013 | -0.002 | 16.805 | -0.833 | -0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 181 | ALA | 0 | -0.017 | -0.009 | 19.021 | -0.745 | -0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 182 | PHE | 0 | -0.005 | -0.004 | 19.479 | -0.662 | -0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 183 | ALA | 0 | 0.022 | 0.012 | 20.348 | -0.550 | -0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 184 | SER | 0 | 0.030 | -0.011 | 22.163 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 185 | GLN | 0 | -0.037 | -0.011 | 24.644 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 186 | ARG | 1 | 0.798 | 0.883 | 22.947 | -12.131 | -12.131 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 187 | ALA | 0 | 0.031 | 0.018 | 26.436 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 188 | ALA | 0 | -0.009 | 0.004 | 28.202 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 189 | SER | 0 | -0.077 | -0.048 | 29.521 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 190 | HIS | 0 | 0.088 | 0.051 | 30.596 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 191 | LEU | 0 | -0.025 | -0.006 | 31.471 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 192 | ASN | 0 | -0.055 | -0.059 | 34.229 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 193 | ASP | -1 | -0.927 | -0.953 | 34.856 | 7.991 | 7.991 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 194 | GLU | -1 | -0.932 | -0.958 | 35.849 | 7.632 | 7.632 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 195 | LEU | 0 | -0.054 | -0.018 | 38.271 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 196 | LYS | 1 | 0.947 | 0.967 | 39.955 | -7.619 | -7.619 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 197 | GLY | 0 | 0.006 | 0.002 | 41.017 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 198 | ALA | 0 | 0.022 | 0.009 | 42.463 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 199 | TRP | 0 | 0.008 | -0.012 | 44.199 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 200 | ALA | 0 | -0.018 | -0.005 | 45.695 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 201 | ALA | 0 | 0.015 | 0.015 | 46.859 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 202 | ARG | 1 | 0.937 | 0.968 | 48.386 | -5.881 | -5.881 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 203 | THR | 0 | -0.006 | -0.022 | 49.736 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 204 | ILE | 0 | 0.004 | -0.001 | 50.530 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 205 | GLN | 0 | -0.038 | -0.012 | 52.279 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 206 | MET | 0 | 0.017 | 0.014 | 54.420 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 207 | LYS | 1 | 0.910 | 0.948 | 54.249 | -5.710 | -5.710 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 208 | ALA | 0 | -0.028 | -0.018 | 57.569 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 209 | GLN | 0 | -0.041 | -0.021 | 58.236 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 210 | VAL | 0 | 0.060 | 0.024 | 60.316 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 211 | LYS | 1 | 0.842 | 0.924 | 62.151 | -4.871 | -4.871 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 212 | ARG | 1 | 0.975 | 0.983 | 59.324 | -5.126 | -5.126 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 213 | GLN | 0 | -0.004 | -0.004 | 63.621 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 214 | GLU | -1 | -0.799 | -0.869 | 65.857 | 4.655 | 4.655 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 215 | GLU | -1 | -0.908 | -0.953 | 68.210 | 4.265 | 4.265 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 216 | VAL | 0 | -0.022 | -0.012 | 68.975 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 217 | ALA | 0 | 0.020 | 0.012 | 71.071 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 218 | LYS | 1 | 0.899 | 0.945 | 72.700 | -4.204 | -4.204 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 219 | ALA | 0 | 0.016 | 0.015 | 74.143 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 220 | ILE | 0 | -0.080 | -0.055 | 74.158 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 221 | TYR | 0 | -0.058 | -0.032 | 77.114 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 222 | ASP | -1 | -0.785 | -0.883 | 78.291 | 3.951 | 3.951 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 223 | ARG | 1 | 0.925 | 0.976 | 77.441 | -4.024 | -4.024 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 224 | ARG | 1 | 0.938 | 0.966 | 81.727 | -3.780 | -3.780 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 225 | MET | 0 | 0.014 | 0.016 | 82.997 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 226 | ASN | 0 | 0.057 | 0.036 | 84.620 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 227 | SER | 0 | -0.146 | -0.091 | 86.193 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 228 | ILE | 0 | -0.073 | -0.040 | 86.466 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 229 | GLU | -1 | -0.912 | -0.952 | 87.281 | 3.554 | 3.554 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 230 | GLN | 0 | -0.077 | -0.023 | 89.912 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 266 | GLN | 0 | 0.020 | -0.009 | 93.539 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 267 | ALA | 0 | 0.078 | 0.046 | 91.700 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 268 | ARG | 1 | 0.888 | 0.931 | 84.306 | -3.638 | -3.638 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 269 | LEU | 0 | 0.071 | 0.041 | 87.426 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 270 | GLU | -1 | -0.858 | -0.927 | 86.933 | 3.493 | 3.493 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 271 | ASN | 0 | -0.074 | -0.033 | 84.383 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 272 | LEU | 0 | -0.004 | -0.002 | 81.408 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 273 | GLN | 0 | -0.012 | -0.012 | 82.202 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 274 | ALA | 0 | -0.009 | -0.003 | 82.117 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 275 | VAL | 0 | -0.064 | -0.013 | 78.548 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 276 | GLY | 0 | 0.011 | 0.022 | 76.861 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 277 | PRO | 0 | -0.030 | -0.033 | 73.917 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 278 | ALA | 0 | -0.024 | -0.002 | 74.712 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 279 | PHE | 0 | 0.010 | -0.012 | 69.213 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 280 | ASP | -1 | -0.886 | -0.935 | 68.494 | 4.522 | 4.522 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 281 | LEU | 0 | 0.031 | 0.000 | 66.192 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 282 | ASP | -1 | -0.818 | -0.907 | 63.646 | 4.968 | 4.968 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 283 | TYR | 0 | -0.044 | -0.032 | 63.634 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 284 | ASP | -1 | -0.886 | -0.946 | 63.984 | 4.674 | 4.674 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 285 | GLN | 0 | -0.056 | -0.043 | 61.369 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 286 | ASN | 0 | -0.005 | -0.008 | 59.529 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 287 | ARG | 1 | 0.913 | 0.968 | 59.081 | -4.749 | -4.749 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 288 | ALA | 0 | -0.014 | -0.010 | 59.718 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 289 | MET | 0 | 0.024 | 0.017 | 54.412 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 290 | LEU | 0 | -0.021 | -0.031 | 55.041 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 291 | ASN | 0 | -0.066 | -0.026 | 55.364 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 292 | THR | 0 | 0.035 | 0.014 | 51.599 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 293 | LEU | 0 | -0.003 | 0.006 | 50.258 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 294 | ASN | 0 | -0.019 | -0.008 | 50.576 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 295 | VAL | 0 | -0.057 | -0.006 | 49.597 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 296 | GLY | 0 | -0.020 | 0.011 | 47.812 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 297 | PRO | 0 | 0.006 | -0.002 | 43.028 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 298 | THR | 0 | -0.044 | -0.032 | 42.017 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 299 | LEU | 0 | -0.005 | -0.008 | 38.646 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 300 | ASP | -1 | -0.798 | -0.867 | 35.766 | 8.299 | 8.299 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 301 | PRO | 0 | 0.003 | -0.002 | 32.708 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 302 | ARG | 1 | 0.842 | 0.891 | 31.557 | -7.894 | -7.894 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 303 | PHE | 0 | -0.050 | 0.002 | 31.307 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 304 | GLN | 0 | -0.020 | -0.006 | 26.491 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 305 | THR | 0 | 0.020 | 0.010 | 26.598 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 306 | TYR | 0 | 0.004 | -0.012 | 22.525 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 307 | ARG | 1 | 0.944 | 0.971 | 26.221 | -10.004 | -10.004 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 308 | TYR | 0 | 0.076 | 0.028 | 18.990 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 309 | LEU | 0 | -0.059 | -0.034 | 23.203 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 310 | ARG | 1 | 0.936 | 0.963 | 13.814 | -17.778 | -17.778 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 311 | THR | 0 | 0.006 | 0.006 | 18.855 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 312 | PRO | 0 | 0.007 | 0.018 | 13.898 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 313 | GLU | -1 | -0.855 | -0.924 | 14.394 | 15.951 | 15.951 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 314 | GLU | -1 | -0.925 | -0.964 | 11.479 | 25.509 | 25.509 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 315 | PRO | 0 | -0.053 | 0.003 | 7.704 | -0.997 | -0.997 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 316 | VAL | 0 | 0.007 | -0.005 | 10.223 | 0.907 | 0.907 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 317 | LYS | 1 | 0.893 | 0.938 | 8.298 | -22.274 | -22.274 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 318 | ARG | 1 | 0.889 | 0.929 | 1.662 | -120.136 | -122.597 | 19.822 | -10.034 | -7.327 | 0.116 |
221 | A | 319 | ASP | -1 | -0.839 | -0.883 | 2.659 | 29.533 | 31.071 | 0.284 | -0.638 | -1.183 | 0.002 |