![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YV312
Calculation Name: 2IKB-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2IKB
Chain ID: A
UniProt ID: Q7DDI9
Base Structure: X-ray
Registration Date: 2023-09-24
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 | 163 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1613330.078311 |
---|---|
FMO2-HF: Nuclear repulsion | 1549198.387816 |
FMO2-HF: Total energy | -64131.690495 |
FMO2-MP2: Total energy | -64318.454561 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F038345/ligand_interaction/ligand_F038345.png)
Ligand Interaction
![ligand interaction](./Kdata/F038345/ligand_interaction/ligand_interaction_F038345.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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-17.086 | -9.971 | 10.934 | -5.5 | -12.549 | -0.005 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | 3 | ASP | -1 | -0.837 | -0.911 | 2.379 | -9.642 | -5.630 | 3.560 | -2.725 | -4.847 | -0.027 |
4 | A | 4 | LYS | 1 | 0.827 | 0.900 | 2.010 | -8.992 | -7.675 | 7.328 | -2.288 | -6.357 | 0.023 |
5 | A | 5 | PHE | 0 | 0.020 | 0.014 | 3.602 | -1.160 | -0.620 | 0.013 | -0.093 | -0.460 | 0.000 |
6 | A | 6 | ASN | 0 | 0.012 | -0.006 | 5.700 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLN | 0 | -0.007 | -0.004 | 6.459 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.014 | -0.008 | 7.715 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ILE | 0 | 0.016 | 0.003 | 9.610 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ASN | 0 | -0.034 | -0.035 | 10.860 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ARG | 1 | 0.867 | 0.943 | 10.963 | -0.961 | -0.961 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | VAL | 0 | -0.046 | -0.003 | 13.307 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LEU | 0 | -0.044 | -0.002 | 15.671 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | SER | 0 | 0.014 | 0.019 | 17.228 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | HIS | 0 | 0.045 | 0.002 | 16.669 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLU | -1 | -0.907 | -0.946 | 21.194 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLY | 0 | 0.026 | 0.014 | 23.429 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLY | 0 | 0.017 | 0.008 | 24.506 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | TYR | 0 | -0.112 | -0.089 | 26.933 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ALA | 0 | 0.008 | 0.005 | 28.510 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ASN | 0 | -0.023 | -0.028 | 30.201 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | HIS | 0 | 0.055 | 0.043 | 32.864 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | PRO | 0 | 0.039 | 0.005 | 35.648 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LYS | 1 | 0.911 | 0.945 | 38.211 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ASP | -1 | -0.761 | -0.850 | 31.747 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | PRO | 0 | 0.055 | 0.032 | 32.637 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLY | 0 | -0.010 | -0.004 | 29.863 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLY | 0 | 0.016 | -0.010 | 28.132 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLU | -1 | -0.836 | -0.877 | 28.828 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | THR | 0 | -0.033 | -0.045 | 24.206 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ASN | 0 | -0.006 | -0.013 | 24.459 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | TRP | 0 | 0.028 | 0.008 | 19.757 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | GLY | 0 | 0.023 | 0.027 | 19.802 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ILE | 0 | -0.031 | 0.001 | 17.495 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | THR | 0 | 0.046 | 0.029 | 21.410 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LYS | 1 | 0.949 | 0.967 | 23.583 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ARG | 1 | 0.807 | 0.880 | 25.362 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | THR | 0 | -0.022 | -0.012 | 19.262 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ALA | 0 | 0.026 | 0.015 | 20.926 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLN | 0 | 0.037 | 0.012 | 21.921 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ALA | 0 | -0.042 | 0.003 | 21.527 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ASN | 0 | -0.107 | -0.070 | 17.213 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLY | 0 | 0.041 | 0.030 | 19.113 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | TYR | 0 | -0.027 | -0.011 | 21.105 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ASN | 0 | 0.006 | -0.024 | 22.882 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLY | 0 | 0.022 | 0.029 | 26.025 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | SER | 0 | 0.016 | 0.000 | 27.807 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | MET | 0 | 0.025 | 0.039 | 23.579 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ARG | 1 | 0.951 | 0.978 | 26.342 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ALA | 0 | -0.014 | -0.007 | 27.877 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | MET | 0 | -0.033 | 0.019 | 21.453 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | THR | 0 | 0.006 | -0.013 | 20.655 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ARG | 1 | 0.888 | 0.934 | 15.384 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | GLU | -1 | -0.806 | -0.890 | 16.447 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLN | 0 | 0.011 | 0.006 | 16.145 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ALA | 0 | 0.039 | 0.014 | 17.241 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ILE | 0 | -0.013 | -0.003 | 11.729 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | SER | 0 | -0.020 | -0.019 | 12.387 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | -0.020 | -0.003 | 13.220 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | TYR | 0 | -0.019 | -0.044 | 12.407 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ARG | 1 | 0.854 | 0.933 | 4.512 | 1.873 | 1.974 | -0.001 | -0.011 | -0.089 | 0.000 |
62 | A | 62 | LYS | 1 | 0.961 | 0.982 | 9.538 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ALA | 0 | -0.041 | -0.029 | 12.123 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | PHE | 0 | -0.022 | -0.025 | 10.637 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | TRP | 0 | 0.022 | 0.016 | 3.194 | 0.051 | 0.490 | 0.010 | -0.131 | -0.318 | 0.000 |
66 | A | 66 | GLU | -1 | -0.865 | -0.942 | 7.332 | -0.982 | -0.982 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ARG | 1 | 0.886 | 0.964 | 8.910 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | TYR | 0 | -0.024 | -0.030 | 11.471 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ARG | 1 | 0.979 | 0.994 | 7.974 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.021 | 0.011 | 8.406 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ASP | -1 | -0.891 | -0.936 | 3.363 | 0.326 | 1.032 | 0.024 | -0.252 | -0.478 | -0.001 |
72 | A | 72 | GLN | 0 | -0.007 | 0.003 | 5.471 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | MET | 0 | -0.043 | 0.011 | 8.381 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | PRO | 0 | 0.070 | 0.043 | 10.044 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLU | -1 | -0.851 | -0.921 | 9.765 | 1.440 | 1.440 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ALA | 0 | 0.013 | 0.007 | 12.123 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.012 | 0.008 | 14.216 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ALA | 0 | 0.038 | 0.015 | 10.582 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | PHE | 0 | -0.018 | -0.015 | 12.534 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | GLN | 0 | 0.049 | 0.025 | 14.729 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | PHE | 0 | 0.023 | 0.004 | 13.478 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | PHE | 0 | 0.042 | 0.012 | 13.305 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | ASP | -1 | -0.734 | -0.829 | 15.664 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ALA | 0 | 0.009 | 0.007 | 19.153 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.072 | -0.022 | 17.175 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | -0.042 | -0.015 | 17.894 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ASN | 0 | -0.075 | -0.037 | 20.488 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | HIS | 0 | -0.004 | 0.007 | 23.130 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLY | 0 | 0.049 | 0.048 | 22.837 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | TYR | 0 | 0.029 | 0.003 | 15.559 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | GLY | 0 | -0.002 | 0.010 | 19.999 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASN | 0 | -0.031 | -0.032 | 22.057 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ALA | 0 | 0.034 | 0.005 | 19.731 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.002 | -0.011 | 18.316 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ARG | 1 | 0.859 | 0.923 | 19.482 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | MET | 0 | -0.048 | -0.004 | 22.499 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LEU | 0 | 0.027 | 0.006 | 15.782 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | GLN | 0 | -0.029 | -0.016 | 19.724 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ARG | 1 | 0.828 | 0.869 | 21.505 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ALA | 0 | -0.067 | -0.034 | 22.104 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ALA | 0 | 0.016 | -0.004 | 20.033 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | GLY | 0 | -0.029 | -0.002 | 22.096 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | VAL | 0 | -0.048 | -0.019 | 20.483 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | PRO | 0 | 0.030 | -0.002 | 23.930 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ASP | -1 | -0.810 | -0.887 | 23.667 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ASP | -1 | -0.804 | -0.891 | 21.965 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLY | 0 | -0.057 | -0.025 | 21.117 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | VAL | 0 | -0.061 | -0.035 | 18.138 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ILE | 0 | -0.018 | -0.010 | 14.095 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLY | 0 | 0.058 | 0.031 | 14.354 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ALA | 0 | 0.009 | -0.002 | 15.173 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | VAL | 0 | 0.044 | 0.010 | 16.195 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.032 | 0.017 | 16.751 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | LEU | 0 | 0.004 | 0.009 | 11.278 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LYS | 1 | 0.961 | 0.989 | 14.880 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.024 | 0.030 | 17.033 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ILE | 0 | -0.032 | -0.028 | 14.495 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ASN | 0 | -0.066 | -0.051 | 12.336 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | SER | 0 | -0.093 | -0.048 | 16.174 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | LEU | 0 | -0.031 | 0.001 | 19.627 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | PRO | 0 | 0.052 | 0.033 | 20.274 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | GLU | -1 | -0.822 | -0.936 | 16.602 | 0.635 | 0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ASN | 0 | -0.019 | -0.020 | 20.056 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ASP | -1 | -0.806 | -0.904 | 23.269 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | LEU | 0 | -0.030 | -0.003 | 17.871 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | LEU | 0 | -0.015 | -0.017 | 18.390 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | LEU | 0 | 0.010 | 0.015 | 22.110 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ARG | 1 | 0.897 | 0.953 | 24.959 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | PHE | 0 | -0.012 | 0.003 | 19.701 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ASN | 0 | -0.012 | -0.037 | 22.483 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ALA | 0 | 0.031 | 0.023 | 25.409 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | GLU | -1 | -0.805 | -0.874 | 25.285 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ARG | 1 | 0.794 | 0.870 | 21.890 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | LEU | 0 | -0.006 | 0.002 | 26.765 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | VAL | 0 | 0.016 | 0.014 | 30.107 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | PHE | 0 | 0.005 | 0.002 | 28.179 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | TYR | 0 | 0.010 | -0.022 | 30.265 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | THR | 0 | -0.071 | -0.039 | 32.022 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | LYS | 1 | 0.903 | 0.968 | 32.721 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | LEU | 0 | 0.000 | -0.005 | 31.178 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | GLY | 0 | -0.024 | 0.010 | 32.716 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | THR | 0 | 0.020 | 0.013 | 33.588 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | PHE | 0 | 0.044 | 0.019 | 35.227 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | THR | 0 | 0.047 | 0.015 | 34.507 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | SER | 0 | 0.030 | 0.005 | 34.188 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | PHE | 0 | 0.022 | 0.010 | 26.753 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | GLY | 0 | 0.018 | 0.019 | 30.330 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | LYS | 1 | 0.927 | 0.948 | 31.726 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.006 | -0.001 | 30.282 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | TRP | 0 | -0.011 | -0.001 | 26.317 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | VAL | 0 | 0.038 | 0.028 | 27.707 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ARG | 1 | 0.945 | 0.977 | 30.205 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ARG | 1 | 0.849 | 0.908 | 22.850 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | VAL | 0 | 0.001 | 0.006 | 25.157 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ALA | 0 | 0.022 | 0.010 | 26.903 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | GLN | 0 | -0.016 | -0.011 | 27.315 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | ASN | 0 | -0.011 | -0.028 | 22.884 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | LEU | 0 | -0.018 | 0.003 | 25.545 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | ILE | 0 | -0.021 | 0.009 | 28.037 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | HIS | 0 | -0.026 | -0.019 | 24.578 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | ALA | 0 | -0.045 | -0.007 | 24.485 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | SER | 0 | -0.061 | -0.042 | 25.712 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | ALA | 0 | -0.027 | -0.001 | 27.333 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |