![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 5J2KZ
Calculation Name: 3ILH-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3ILH
Chain ID: A
Base Structure: X-ray
Registration Date: 2023-09-21
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 | 133 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1232808.029985 |
---|---|
FMO2-HF: Nuclear repulsion | 1179718.19431 |
FMO2-HF: Total energy | -53089.835675 |
FMO2-MP2: Total energy | -53244.310043 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033346/ligand_interaction/ligand_F033346.png)
Ligand Interaction
![ligand interaction](./Kdata/F033346/ligand_interaction/ligand_interaction_F033346.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:5:ARG)
Summations of interaction energy for
fragment #1(A:5:ARG)
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. |
-99.516 | -96.248 | 0.956 | -1.34 | -2.883 | -0.004 |
Interaction energy analysis for fragmet #1(A:5:ARG)
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 | 7 | ILE | 0 | 0.033 | 0.032 | 3.858 | -1.960 | -0.608 | -0.006 | -0.692 | -0.653 | 0.002 |
4 | A | 8 | ASP | -1 | -0.796 | -0.878 | 6.694 | -24.020 | -24.020 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 9 | SER | 0 | 0.010 | -0.026 | 9.084 | 1.501 | 1.501 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 10 | VAL | 0 | -0.015 | -0.004 | 12.256 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 11 | LEU | 0 | -0.007 | 0.004 | 14.656 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 12 | LEU | 0 | -0.029 | -0.024 | 17.312 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | ILE | 0 | -0.036 | -0.021 | 20.646 | 0.556 | 0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 14 | ASP | -1 | -0.747 | -0.889 | 24.284 | -12.011 | -12.011 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | ASP | -1 | -0.832 | -0.941 | 26.281 | -9.897 | -9.897 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | ASP | -1 | -0.850 | -0.898 | 27.971 | -10.588 | -10.588 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | ASP | -1 | -0.927 | -0.970 | 26.861 | -10.981 | -10.981 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | ILE | 0 | 0.012 | 0.005 | 25.799 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | VAL | 0 | 0.015 | 0.013 | 23.287 | -0.713 | -0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | ASN | 0 | 0.005 | 0.017 | 22.182 | -1.223 | -1.223 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | PHE | 0 | -0.026 | -0.032 | 21.036 | -0.908 | -0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | LEU | 0 | 0.016 | 0.005 | 20.840 | -0.745 | -0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | ASN | 0 | 0.047 | 0.011 | 18.319 | -1.170 | -1.170 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | THR | 0 | 0.020 | 0.028 | 16.594 | -1.228 | -1.228 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | THR | 0 | -0.024 | -0.026 | 15.982 | -1.034 | -1.034 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | ILE | 0 | -0.072 | -0.021 | 14.491 | -1.349 | -1.349 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | ILE | 0 | 0.032 | 0.005 | 11.336 | -1.484 | -1.484 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | ARG | 1 | 0.945 | 0.980 | 11.200 | 14.654 | 14.654 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | MET | 0 | -0.079 | -0.041 | 11.128 | -1.435 | -1.435 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | THR | 0 | -0.030 | -0.008 | 7.692 | -2.174 | -2.174 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | HIS | 0 | -0.080 | -0.054 | 6.853 | -5.238 | -5.238 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | ARG | 1 | 0.839 | 0.932 | 2.302 | 47.888 | 49.485 | 0.958 | -0.584 | -1.971 | -0.006 |
29 | A | 33 | VAL | 0 | 0.016 | 0.008 | 5.748 | -1.543 | -1.543 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | GLU | -1 | -0.916 | -0.941 | 7.037 | -27.404 | -27.404 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | GLU | -1 | -0.921 | -0.938 | 9.939 | -14.765 | -14.765 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | ILE | 0 | -0.048 | -0.033 | 13.538 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 37 | GLN | 0 | -0.026 | -0.023 | 15.961 | 1.475 | 1.475 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 38 | SER | 0 | -0.020 | -0.001 | 19.567 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 39 | VAL | 0 | -0.026 | -0.010 | 22.486 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 40 | THR | 0 | 0.071 | 0.019 | 25.787 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | SER | 0 | 0.039 | 0.014 | 28.496 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | GLY | 0 | 0.082 | 0.047 | 28.670 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | ASN | 0 | 0.001 | -0.007 | 29.343 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | ALA | 0 | -0.009 | -0.004 | 29.183 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 45 | ALA | 0 | 0.004 | 0.003 | 25.249 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 46 | ILE | 0 | 0.048 | 0.020 | 25.722 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 47 | ASN | 0 | -0.041 | -0.020 | 27.517 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | LYS | 1 | 0.853 | 0.933 | 22.454 | 12.277 | 12.277 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 49 | LEU | 0 | 0.029 | 0.007 | 20.828 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 50 | ASN | 0 | -0.011 | -0.005 | 23.367 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 51 | GLU | -1 | -0.940 | -0.960 | 23.646 | -11.639 | -11.639 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 52 | LEU | 0 | -0.038 | -0.049 | 18.875 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | TYR | 0 | 0.031 | 0.035 | 21.028 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | ALA | 0 | -0.059 | -0.013 | 22.663 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | ALA | 0 | -0.069 | -0.036 | 20.046 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | GLY | 0 | 0.012 | 0.004 | 17.500 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | ARG | 1 | 0.876 | 0.923 | 16.127 | 13.759 | 13.759 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | TRP | 0 | 0.123 | 0.040 | 15.926 | 1.018 | 1.018 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 59 | PRO | 0 | -0.075 | -0.005 | 15.062 | -0.874 | -0.874 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 60 | SER | 0 | 0.003 | -0.024 | 9.465 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 61 | ILE | 0 | -0.038 | -0.028 | 10.937 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 62 | ILE | 0 | -0.008 | -0.002 | 14.341 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 63 | CYS | 0 | -0.042 | -0.004 | 17.280 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 64 | ILE | 0 | 0.013 | -0.002 | 20.113 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 65 | ASP | -1 | -0.788 | -0.878 | 23.792 | -11.356 | -11.356 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 66 | ILE | 0 | -0.037 | -0.018 | 26.178 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 67 | ASN | 0 | -0.086 | -0.045 | 28.862 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 68 | MET | 0 | 0.052 | 0.038 | 28.514 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 69 | PRO | 0 | -0.025 | 0.005 | 32.384 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 70 | GLY | 0 | -0.044 | -0.020 | 34.481 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 71 | ILE | 0 | -0.018 | -0.009 | 32.021 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 72 | ASN | 0 | 0.029 | -0.001 | 32.407 | -0.501 | -0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 73 | GLY | 0 | 0.012 | 0.003 | 28.275 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 74 | TRP | 0 | -0.014 | -0.051 | 27.424 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 75 | GLU | -1 | -0.800 | -0.879 | 30.564 | -8.697 | -8.697 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 76 | LEU | 0 | -0.003 | 0.006 | 26.180 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 77 | ILE | 0 | 0.017 | 0.008 | 24.341 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 78 | ASP | -1 | -0.880 | -0.947 | 27.753 | -9.475 | -9.475 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 79 | LEU | 0 | -0.021 | -0.011 | 30.165 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 80 | PHE | 0 | 0.047 | 0.009 | 22.726 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 81 | LYS | 1 | 0.826 | 0.920 | 27.229 | 9.880 | 9.880 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 82 | GLN | 0 | -0.066 | -0.033 | 28.785 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 83 | HIS | 0 | -0.084 | -0.023 | 28.856 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 84 | PHE | 0 | -0.038 | -0.040 | 24.324 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | GLN | 0 | 0.084 | 0.050 | 24.471 | -0.698 | -0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | PRO | 0 | -0.031 | -0.012 | 23.967 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 87 | MET | 0 | -0.022 | -0.006 | 19.896 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 88 | LYS | 1 | 0.805 | 0.917 | 20.166 | 11.033 | 11.033 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 89 | ASN | 0 | -0.005 | -0.038 | 18.617 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 90 | LYS | 1 | 0.815 | 0.913 | 12.358 | 17.913 | 17.913 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 91 | SER | 0 | 0.008 | -0.001 | 15.069 | -0.563 | -0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 92 | ILE | 0 | -0.046 | 0.004 | 12.651 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 93 | VAL | 0 | 0.000 | -0.013 | 15.678 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 94 | CYS | 0 | -0.031 | -0.018 | 17.255 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 95 | LEU | 0 | 0.023 | 0.017 | 19.383 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 96 | LEU | 0 | -0.015 | -0.014 | 19.804 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 97 | SER | 0 | 0.031 | 0.016 | 23.634 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 98 | SER | 0 | 0.010 | -0.008 | 26.329 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 99 | SER | 0 | 0.014 | 0.014 | 27.830 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 100 | LEU | 0 | -0.017 | 0.013 | 24.610 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 101 | ASP | -1 | -0.720 | -0.860 | 28.528 | -9.099 | -9.099 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 102 | PRO | 0 | 0.016 | 0.006 | 29.935 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 103 | ARG | 1 | 0.797 | 0.872 | 30.925 | 8.711 | 8.711 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 104 | ASP | -1 | -0.748 | -0.873 | 28.820 | -10.209 | -10.209 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 105 | GLN | 0 | -0.043 | -0.007 | 24.448 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 106 | ALA | 0 | 0.051 | 0.019 | 27.034 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 107 | LYS | 1 | 0.764 | 0.894 | 29.241 | 9.768 | 9.768 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 108 | ALA | 0 | -0.014 | -0.018 | 24.219 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 109 | GLU | -1 | -0.975 | -0.971 | 24.424 | -12.301 | -12.301 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 110 | ALA | 0 | -0.055 | -0.029 | 25.807 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 111 | SER | 0 | -0.036 | -0.023 | 25.543 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 112 | ASP | -1 | -0.772 | -0.865 | 23.920 | -11.738 | -11.738 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 113 | TRP | 0 | -0.073 | -0.049 | 21.620 | -0.450 | -0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 114 | VAL | 0 | -0.079 | -0.028 | 21.542 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 115 | ASP | -1 | -0.753 | -0.841 | 17.670 | -16.469 | -16.469 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 116 | TYR | 0 | -0.035 | -0.048 | 16.203 | -1.133 | -1.133 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 117 | TYR | 0 | 0.064 | 0.040 | 19.867 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 118 | VAL | 0 | -0.049 | -0.022 | 18.484 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 119 | SER | 0 | 0.024 | 0.008 | 21.696 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 120 | LYS | 1 | 0.757 | 0.862 | 21.731 | 10.925 | 10.925 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 121 | PRO | 0 | -0.043 | -0.013 | 20.097 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 122 | LEU | 0 | 0.063 | 0.005 | 15.630 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 123 | THR | 0 | 0.042 | 0.025 | 16.094 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 124 | ALA | 0 | 0.066 | 0.012 | 11.309 | -0.906 | -0.906 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 125 | ASN | 0 | -0.014 | -0.005 | 11.094 | -3.091 | -3.091 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 126 | ALA | 0 | 0.001 | 0.010 | 11.923 | -1.053 | -1.053 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 127 | LEU | 0 | 0.059 | 0.026 | 10.449 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 128 | ASN | 0 | -0.062 | -0.028 | 6.403 | -7.173 | -7.173 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 129 | ASN | 0 | 0.001 | -0.003 | 8.597 | -3.006 | -3.006 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 130 | LEU | 0 | 0.028 | 0.021 | 11.224 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 131 | TYR | 0 | 0.030 | -0.001 | 6.338 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 132 | ASN | 0 | -0.011 | -0.037 | 6.711 | -4.791 | -4.791 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 133 | LYS | 1 | 0.865 | 0.957 | 8.931 | 19.828 | 19.828 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 134 | VAL | 0 | 0.014 | 0.004 | 7.552 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 135 | LEU | 0 | -0.049 | -0.027 | 3.858 | -1.948 | -1.629 | 0.004 | -0.064 | -0.259 | 0.000 |
132 | A | 136 | ASN | 0 | -0.110 | -0.017 | 7.534 | -0.782 | -0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 137 | GLU | -1 | -0.794 | -0.880 | 9.817 | -17.977 | -17.977 | 0.000 | 0.000 | 0.000 | 0.000 |