![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YQKM2
Calculation Name: 1VRR-A-Xray310
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1VRR
Chain ID: A
UniProt ID: Q84AF2
Base Structure: X-ray
Registration Date: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 203 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2300784.664515 |
---|---|
FMO2-HF: Nuclear repulsion | 2220189.893353 |
FMO2-HF: Total energy | -80594.771162 |
FMO2-MP2: Total energy | -80832.50624 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F015419/ligand_interaction/ligand_F015419.png)
Ligand Interaction
![ligand interaction](./Kdata/F015419/ligand_interaction/ligand_interaction_F015419.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. |
-22.405 | -34.341 | 62.925 | -20.472 | -30.513 | -0.101 |
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 | ILE | 0 | 0.030 | -0.001 | 3.815 | -0.840 | 1.398 | -0.015 | -1.124 | -1.099 | 0.003 |
4 | A | 4 | VAL | 0 | -0.068 | -0.022 | 5.927 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | GLU | -1 | -0.895 | -0.947 | 8.111 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | VAL | 0 | -0.015 | -0.007 | 10.043 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | TYR | 0 | -0.030 | -0.010 | 12.507 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | SER | 0 | -0.051 | -0.067 | 15.928 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | HIS | 0 | -0.027 | -0.018 | 18.506 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | LEU | 0 | -0.026 | -0.025 | 21.176 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ASN | 0 | -0.014 | -0.018 | 22.741 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLY | 0 | 0.071 | 0.044 | 20.123 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LEU | 0 | 0.015 | -0.003 | 15.193 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.822 | -0.867 | 18.583 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | TYR | 0 | -0.069 | -0.051 | 21.512 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ILE | 0 | 0.045 | 0.014 | 16.382 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLN | 0 | -0.025 | -0.017 | 17.550 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.024 | -0.003 | 20.325 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | HIS | 0 | -0.069 | -0.030 | 23.076 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | LEU | 0 | -0.049 | -0.026 | 19.663 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | PRO | 0 | 0.026 | 0.029 | 18.786 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | HIS | 0 | 0.071 | 0.024 | 17.321 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ILE | 0 | -0.016 | -0.002 | 15.224 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | TRP | 0 | 0.033 | 0.011 | 11.552 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLU | -1 | -0.914 | -0.942 | 12.335 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLU | -1 | -0.806 | -0.899 | 10.962 | -0.508 | -0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ILE | 0 | -0.013 | -0.014 | 9.230 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLN | 0 | -0.051 | -0.035 | 7.820 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLU | -1 | -0.942 | -0.983 | 6.296 | -1.624 | -1.624 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ILE | 0 | -0.021 | -0.022 | 5.802 | -0.925 | -0.925 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ILE | 0 | -0.031 | -0.013 | 2.648 | -1.514 | -0.527 | 0.416 | -0.365 | -1.037 | -0.001 |
32 | A | 32 | VAL | 0 | 0.020 | -0.006 | 2.131 | -11.778 | -11.072 | 7.000 | -3.711 | -3.996 | -0.045 |
33 | A | 33 | SER | 0 | -0.143 | -0.056 | 2.552 | 2.883 | 3.276 | 1.918 | -0.602 | -1.709 | -0.010 |
34 | A | 34 | ILE | 0 | -0.023 | 0.002 | 2.409 | -0.496 | 1.906 | 1.219 | -0.997 | -2.624 | -0.001 |
35 | A | 35 | ASP | -1 | -0.804 | -0.884 | 1.651 | -8.821 | -19.800 | 23.922 | -8.565 | -4.378 | -0.056 |
36 | A | 36 | ALA | 0 | 0.046 | -0.009 | 2.045 | 1.588 | -0.241 | 6.863 | -1.833 | -3.200 | 0.000 |
37 | A | 37 | GLU | -1 | -0.911 | -0.948 | 3.822 | 0.050 | 0.237 | 0.029 | 0.005 | -0.220 | 0.000 |
38 | A | 38 | ALA | 0 | -0.033 | -0.009 | 6.981 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | CYS | 0 | -0.078 | -0.039 | 5.588 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.836 | 0.944 | 7.734 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | THR | 0 | 0.014 | -0.002 | 9.084 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | LYS | 1 | 0.912 | 0.971 | 11.236 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLU | -1 | -0.876 | -0.941 | 13.088 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | SER | 0 | -0.051 | -0.028 | 15.237 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LYS | 1 | 0.964 | 0.969 | 16.608 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLU | -1 | -0.898 | -0.944 | 16.497 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | LYS | 1 | 1.005 | 0.990 | 20.775 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | THR | 0 | -0.064 | -0.043 | 20.355 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | LYS | 1 | 0.956 | 0.994 | 14.464 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | GLN | 0 | -0.002 | 0.000 | 18.773 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLY | 0 | 0.020 | 0.016 | 20.404 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | GLN | 0 | 0.022 | 0.025 | 14.177 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ILE | 0 | 0.021 | 0.001 | 12.148 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | LEU | 0 | -0.084 | -0.038 | 10.440 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | TYR | 0 | 0.069 | 0.035 | 4.880 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | SER | 0 | -0.049 | -0.028 | 7.462 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | PRO | 0 | 0.030 | 0.016 | 7.384 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | VAL | 0 | -0.014 | -0.018 | 8.413 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ALA | 0 | 0.044 | 0.032 | 8.299 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | LEU | 0 | 0.021 | -0.013 | 2.634 | -0.845 | -0.193 | 1.002 | -0.255 | -1.399 | 0.000 |
61 | A | 61 | ASN | 0 | -0.010 | -0.010 | 6.177 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | GLU | -1 | -0.955 | -0.969 | 9.174 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ALA | 0 | -0.003 | 0.007 | 6.331 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | PHE | 0 | 0.007 | -0.021 | 3.862 | -1.155 | -0.448 | 0.106 | -0.200 | -0.612 | 0.000 |
65 | A | 65 | LYS | 1 | 0.903 | 0.961 | 8.349 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.931 | -0.945 | 11.530 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LYS | 1 | 0.930 | 0.963 | 7.427 | 1.276 | 1.276 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LEU | 0 | 0.009 | 0.000 | 10.283 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLU | -1 | -0.866 | -0.946 | 12.592 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | -0.049 | -0.004 | 14.126 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | LYS | 1 | 0.883 | 0.947 | 12.552 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | GLY | 0 | -0.025 | -0.007 | 15.857 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | TRP | 0 | -0.101 | -0.049 | 14.317 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LYS | 1 | 0.992 | 1.002 | 17.432 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLU | -1 | -0.879 | -0.936 | 19.737 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | SER | 0 | -0.076 | -0.036 | 20.644 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ARG | 1 | 0.917 | 0.962 | 22.922 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | THR | 0 | 0.005 | -0.002 | 25.552 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ASN | 0 | 0.004 | -0.005 | 28.411 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | TYR | 0 | 0.016 | 0.004 | 28.040 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | TYR | 0 | -0.001 | 0.001 | 33.735 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | VAL | 0 | -0.016 | 0.004 | 33.207 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | THR | 0 | 0.021 | -0.005 | 36.425 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ALA | 0 | 0.019 | 0.000 | 39.039 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | ASP | -1 | -0.914 | -0.943 | 40.796 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | PRO | 0 | 0.051 | 0.014 | 40.293 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LYS | 1 | 0.928 | 0.930 | 41.262 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LEU | 0 | 0.074 | 0.059 | 42.789 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ILE | 0 | -0.004 | 0.003 | 36.785 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ARG | 1 | 0.895 | 0.938 | 38.619 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | GLU | -1 | -0.948 | -0.965 | 40.733 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | THR | 0 | -0.040 | -0.018 | 39.824 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | LEU | 0 | -0.039 | -0.017 | 35.196 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | SER | 0 | -0.019 | -0.005 | 36.716 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | LEU | 0 | -0.016 | 0.012 | 38.966 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLU | -1 | -0.854 | -0.929 | 37.047 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | PRO | 0 | -0.003 | -0.014 | 34.748 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | GLU | -1 | -0.928 | -0.962 | 37.389 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | GLU | -1 | -0.901 | -0.965 | 40.542 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | GLN | 0 | -0.017 | -0.026 | 36.012 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | LYS | 1 | 0.948 | 0.976 | 40.262 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.938 | 0.983 | 41.758 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | VAL | 0 | -0.004 | -0.013 | 44.452 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | ILE | 0 | -0.054 | -0.024 | 40.054 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLU | -1 | -0.824 | -0.929 | 44.427 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ALA | 0 | -0.059 | 0.003 | 46.580 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ALA | 0 | -0.059 | -0.048 | 47.945 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | GLY | 0 | -0.067 | -0.032 | 49.644 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | LYS | 1 | 0.851 | 0.942 | 44.323 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLU | -1 | -0.888 | -0.940 | 41.192 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ALA | 0 | 0.018 | 0.006 | 40.294 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | LEU | 0 | -0.016 | -0.001 | 35.697 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | LYS | 1 | 0.853 | 0.929 | 31.090 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | SER | 0 | 0.015 | 0.015 | 29.671 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | TYR | 0 | -0.043 | -0.051 | 24.382 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ASN | 0 | 0.020 | 0.038 | 24.127 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | GLN | 0 | 0.027 | 0.002 | 20.414 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | THR | 0 | 0.028 | 0.006 | 17.710 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASP | -1 | -0.917 | -0.964 | 15.259 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | PHE | 0 | -0.001 | 0.015 | 12.093 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | VAL | 0 | -0.009 | -0.014 | 16.619 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | LYS | 1 | 0.813 | 0.889 | 16.776 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ASP | -1 | -0.899 | -0.943 | 20.235 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ARG | 1 | 0.777 | 0.886 | 22.529 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | 0.023 | 0.031 | 16.775 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | ALA | 0 | 0.024 | -0.010 | 18.129 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | ILE | 0 | 0.004 | 0.006 | 11.399 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLU | -1 | -0.859 | -0.938 | 13.521 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | VAL | 0 | -0.013 | 0.010 | 7.392 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | GLN | 0 | -0.018 | -0.010 | 10.037 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | PHE | 0 | 0.003 | -0.012 | 3.938 | -0.338 | -0.123 | 0.002 | -0.029 | -0.188 | 0.000 |
132 | A | 132 | GLY | 0 | 0.021 | 0.005 | 9.621 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | LYS | 1 | 0.810 | 0.900 | 13.293 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | TYR | 0 | 0.099 | 0.014 | 15.090 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | SER | 0 | -0.046 | -0.009 | 16.012 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | PHE | 0 | -0.009 | -0.020 | 16.043 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | VAL | 0 | 0.082 | 0.075 | 13.668 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ALA | 0 | 0.006 | 0.010 | 16.472 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | TYR | 0 | -0.030 | -0.014 | 19.916 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ASP | -1 | -0.728 | -0.871 | 15.655 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | LEU | 0 | -0.049 | -0.033 | 17.011 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | PHE | 0 | -0.063 | -0.048 | 20.042 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | VAL | 0 | -0.053 | -0.015 | 22.856 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | LYS | 1 | 0.839 | 0.931 | 18.382 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | HIS | 0 | 0.043 | 0.033 | 16.302 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | MET | 0 | -0.024 | 0.007 | 21.782 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | ALA | 0 | 0.015 | 0.017 | 25.107 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | PHE | 0 | -0.010 | -0.019 | 21.271 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | TYR | 0 | 0.036 | -0.003 | 25.060 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | VAL | 0 | -0.022 | -0.019 | 26.654 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | SER | 0 | -0.121 | -0.057 | 28.987 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ASP | -1 | -0.881 | -0.914 | 29.545 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | LYS | 1 | 0.894 | 0.950 | 26.498 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | ILE | 0 | -0.122 | -0.010 | 19.977 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.746 | -0.860 | 23.026 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | VAL | 0 | -0.058 | -0.040 | 18.558 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | GLY | 0 | 0.015 | -0.002 | 18.805 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | VAL | 0 | -0.050 | -0.030 | 12.364 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | GLU | -1 | -0.815 | -0.930 | 12.506 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | ILE | 0 | -0.014 | -0.003 | 6.646 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | LEU | 0 | -0.019 | -0.024 | 8.327 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | PRO | 0 | 0.007 | 0.022 | 5.213 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | MET | 0 | 0.053 | 0.031 | 6.101 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | LYS | 1 | 0.897 | 0.943 | 8.185 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | GLU | -1 | -0.954 | -0.996 | 7.720 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | LEU | 0 | 0.093 | 0.075 | 2.734 | -0.448 | -0.011 | 0.455 | -0.133 | -0.758 | 0.000 |
167 | A | 167 | SER | 0 | 0.009 | 0.000 | 6.884 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | LYS | 1 | 0.836 | 0.936 | 9.100 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | GLU | -1 | -0.919 | -0.974 | 8.443 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | MET | 0 | 0.017 | 0.027 | 5.601 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | SER | 0 | -0.032 | -0.028 | 9.785 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | SER | 0 | -0.030 | -0.018 | 12.903 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | GLY | 0 | -0.083 | -0.042 | 15.367 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | ILE | 0 | 0.075 | 0.033 | 9.483 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | SER | 0 | -0.018 | 0.009 | 12.307 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | TYR | 0 | -0.017 | -0.010 | 10.280 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | TYR | 0 | 0.074 | 0.033 | 9.606 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.784 | -0.904 | 11.427 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | -0.033 | -0.021 | 14.279 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | GLU | -1 | -0.850 | -0.944 | 14.222 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | LEU | 0 | 0.019 | 0.018 | 15.202 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.015 | -0.003 | 16.857 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | ASN | 0 | -0.039 | -0.018 | 18.848 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | VAL | 0 | 0.013 | 0.035 | 18.958 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | ILE | 0 | 0.001 | -0.001 | 20.488 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | ARG | 1 | 0.829 | 0.912 | 22.862 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | GLN | 0 | -0.118 | -0.059 | 23.751 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | GLY | 0 | 0.020 | 0.009 | 27.230 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | ARG | 1 | 0.988 | 0.976 | 25.713 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | GLY | 0 | 0.016 | 0.001 | 26.703 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | VAL | 0 | -0.066 | 0.009 | 26.453 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | PRO | 0 | 0.057 | 0.010 | 22.499 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | 0.018 | -0.002 | 25.361 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | VAL | 0 | 0.006 | -0.009 | 22.378 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | PRO | 0 | 0.007 | 0.020 | 22.851 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | LEU | 0 | -0.022 | -0.015 | 18.147 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | VAL | 0 | 0.026 | 0.019 | 13.602 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | LEU | 0 | -0.023 | 0.005 | 13.394 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | ILE | 0 | 0.022 | 0.003 | 7.629 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | GLY | 0 | 0.021 | -0.010 | 8.058 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | ILE | 0 | -0.002 | -0.007 | 2.627 | -1.628 | -1.203 | 2.734 | -0.570 | -2.589 | 0.005 |
202 | A | 202 | ALA | 0 | -0.049 | -0.067 | 3.488 | -0.814 | -0.163 | 0.025 | -0.205 | -0.471 | -0.001 |
203 | A | 203 | PRO | -1 | -0.915 | -0.870 | 1.801 | 3.858 | -5.270 | 17.249 | -1.888 | -6.233 | 0.005 |