
FMODB ID: ZVGGN
Calculation Name: 1YA9-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1YA9
Chain ID: A
UniProt ID: P08226
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.
Apendix: None
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
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 | 174 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1737589.186999 |
---|---|
FMO2-HF: Nuclear repulsion | 1666196.869691 |
FMO2-HF: Total energy | -71392.317308 |
FMO2-MP2: Total energy | -71599.786179 |
3D Structure
Ligand structure

Ligand Interaction

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:4:PRO)
Summations of interaction energy for
fragment #1(A:4:PRO)
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. |
-2.523 | 0.591 | 0.006 | -1.381 | -1.738 | 0.002 |
Interaction energy analysis for fragmet #1(A:4:PRO)
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 | 6 | VAL | 0 | -0.035 | -0.017 | 3.254 | -1.188 | 1.664 | 0.007 | -1.348 | -1.510 | 0.002 |
4 | A | 7 | THR | 0 | 0.010 | 0.007 | 4.273 | -0.402 | -0.140 | -0.001 | -0.033 | -0.228 | 0.000 |
5 | A | 8 | ASP | -1 | -0.934 | -0.960 | 6.092 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | GLN | 0 | -0.047 | -0.031 | 8.196 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | LEU | 0 | 0.007 | 0.012 | 11.883 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | GLU | -1 | -0.850 | -0.917 | 14.028 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | TRP | 0 | -0.054 | -0.050 | 15.566 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | GLN | 0 | 0.027 | 0.009 | 10.333 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | SER | 0 | 0.073 | 0.026 | 11.992 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | ASN | 0 | -0.101 | -0.066 | 13.099 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | GLN | 0 | -0.011 | 0.000 | 10.008 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | PRO | 0 | 0.093 | 0.049 | 7.415 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | TRP | 0 | 0.056 | 0.006 | 8.770 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | GLU | -1 | -0.853 | -0.890 | 11.776 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | GLN | 0 | -0.026 | -0.021 | 7.196 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | ALA | 0 | -0.003 | 0.020 | 9.464 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | LEU | 0 | 0.011 | 0.002 | 10.453 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | ASN | 0 | 0.001 | -0.010 | 11.999 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | ARG | 1 | 1.007 | 1.015 | 5.814 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | PHE | 0 | -0.008 | -0.002 | 12.090 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | TRP | 0 | 0.016 | -0.012 | 14.909 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | ASP | -1 | -0.892 | -0.957 | 14.184 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | TYR | 0 | -0.004 | -0.004 | 14.525 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | LEU | 0 | 0.031 | 0.005 | 16.729 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | ARG | 1 | 0.766 | 0.889 | 18.055 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | TRP | 0 | 0.024 | 0.029 | 19.241 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | VAL | 0 | 0.073 | 0.043 | 20.404 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | GLN | 0 | -0.090 | -0.061 | 22.865 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | THR | 0 | -0.070 | -0.048 | 24.703 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | LEU | 0 | -0.055 | -0.028 | 26.361 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | SER | 0 | 0.043 | 0.026 | 25.746 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | ASP | -1 | -0.853 | -0.926 | 28.498 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | GLN | 0 | -0.064 | -0.050 | 21.378 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | VAL | 0 | -0.053 | -0.014 | 23.140 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | GLN | 0 | -0.047 | -0.041 | 25.127 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | GLU | -1 | -0.857 | -0.924 | 27.351 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | GLU | -1 | -0.825 | -0.919 | 21.124 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | LEU | 0 | -0.077 | -0.034 | 23.753 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | GLN | 0 | -0.086 | -0.035 | 25.474 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | SER | 0 | 0.070 | 0.048 | 23.607 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | SER | 0 | -0.140 | -0.091 | 23.647 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | GLN | 0 | 0.090 | 0.071 | 17.838 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | VAL | 0 | 0.036 | 0.024 | 18.629 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | THR | 0 | 0.001 | -0.016 | 19.047 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | GLN | 0 | -0.037 | 0.001 | 17.946 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | GLU | -1 | -0.801 | -0.901 | 14.724 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | LEU | 0 | -0.043 | -0.026 | 14.615 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | THR | 0 | 0.007 | -0.019 | 16.371 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | ALA | 0 | 0.036 | 0.030 | 12.103 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | LEU | 0 | 0.002 | 0.011 | 10.527 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | MET | 0 | -0.055 | -0.029 | 12.873 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | GLU | -1 | -0.947 | -0.978 | 14.287 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | ASP | -1 | -0.891 | -0.941 | 8.177 | -0.598 | -0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | THR | 0 | -0.032 | -0.019 | 11.492 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | MET | 0 | -0.061 | -0.034 | 13.189 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | THR | 0 | -0.018 | -0.008 | 11.241 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | GLU | -1 | -0.834 | -0.911 | 7.734 | -0.865 | -0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | VAL | 0 | -0.101 | -0.049 | 11.727 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | LYS | 1 | 0.837 | 0.919 | 15.307 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | ALA | 0 | 0.045 | 0.026 | 12.316 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | TYR | 0 | 0.092 | 0.050 | 13.881 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | LYS | 1 | 0.790 | 0.895 | 15.257 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | LYS | 1 | 0.909 | 0.938 | 17.690 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | GLU | -1 | -0.806 | -0.887 | 14.120 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | LEU | 0 | -0.031 | -0.033 | 17.792 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | GLU | -1 | -0.958 | -0.985 | 20.359 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | GLU | -1 | -0.984 | -0.993 | 19.257 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | GLN | 0 | -0.055 | -0.010 | 17.597 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | LEU | 0 | -0.039 | 0.017 | 22.853 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | GLY | 0 | -0.058 | -0.018 | 25.795 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | PRO | 0 | 0.033 | -0.004 | 28.993 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | VAL | 0 | -0.007 | -0.013 | 30.007 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | ALA | 0 | 0.026 | 0.014 | 32.873 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | GLU | -1 | -0.896 | -0.950 | 33.302 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | GLU | -1 | -0.851 | -0.936 | 33.188 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | THR | 0 | -0.043 | -0.042 | 31.665 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | ARG | 1 | 0.999 | 1.023 | 27.626 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | ALA | 0 | -0.001 | 0.005 | 28.873 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | ARG | 1 | 0.898 | 0.939 | 30.457 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | LEU | 0 | 0.071 | 0.036 | 27.369 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | GLY | 0 | 0.017 | 0.022 | 25.721 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | LYS | 1 | 0.899 | 0.939 | 26.167 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | GLU | -1 | -0.942 | -0.976 | 28.242 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | VAL | 0 | 0.043 | 0.030 | 21.693 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | GLN | 0 | -0.060 | -0.013 | 23.721 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | ALA | 0 | 0.029 | -0.002 | 25.018 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | ALA | 0 | -0.042 | -0.025 | 24.237 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | GLN | 0 | 0.064 | 0.020 | 19.136 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | ALA | 0 | -0.012 | 0.012 | 22.162 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | ARG | 1 | 0.925 | 0.960 | 24.704 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | LEU | 0 | 0.041 | 0.024 | 18.285 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | GLY | 0 | 0.040 | 0.017 | 21.252 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | ALA | 0 | 0.046 | 0.017 | 22.161 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | ASH | 0 | -0.109 | -0.108 | 23.731 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | MET | 0 | -0.045 | -0.020 | 16.752 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | GLU | -1 | -0.934 | -0.966 | 21.935 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | ASP | -1 | -0.952 | -0.968 | 24.066 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | LEU | 0 | -0.030 | -0.025 | 22.090 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | ARG | 1 | 0.950 | 0.957 | 20.683 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | ASN | 0 | 0.028 | 0.012 | 23.494 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | ARG | 1 | 0.866 | 0.938 | 27.005 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | LEU | 0 | -0.007 | -0.014 | 23.069 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | GLY | 0 | 0.037 | 0.034 | 26.849 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | GLN | 0 | -0.059 | -0.035 | 27.966 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | TYR | 0 | 0.019 | 0.017 | 29.289 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | ARG | 1 | 0.952 | 0.988 | 24.541 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | ASN | 0 | 0.007 | -0.020 | 30.331 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | GLU | -1 | -0.876 | -0.944 | 33.127 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | VAL | 0 | 0.020 | 0.021 | 32.642 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | HIS | 0 | 0.023 | 0.015 | 30.510 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | THR | 0 | -0.095 | -0.046 | 35.417 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | MET | 0 | -0.058 | -0.019 | 37.981 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | LEU | 0 | -0.052 | -0.027 | 38.064 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | GLY | 0 | 0.029 | 0.009 | 34.769 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | GLN | 0 | -0.021 | 0.004 | 35.433 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | SER | 0 | 0.028 | 0.007 | 33.942 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | THR | 0 | 0.021 | -0.008 | 36.276 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | GLU | -1 | -0.884 | -0.960 | 36.901 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | GLU | -1 | -0.943 | -0.960 | 37.812 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | ILE | 0 | -0.008 | -0.016 | 35.202 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | ARG | 1 | 0.977 | 1.015 | 32.619 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | ALA | 0 | 0.015 | 0.026 | 33.167 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | ARG | 1 | 0.930 | 0.952 | 34.899 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | LEU | 0 | -0.020 | 0.000 | 28.331 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | SER | 0 | 0.028 | 0.016 | 30.072 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | THR | 0 | -0.031 | -0.030 | 30.504 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | HIS | 0 | -0.027 | -0.018 | 30.987 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | LEU | 0 | 0.076 | 0.025 | 25.443 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | ARG | 1 | 0.957 | 1.010 | 26.997 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | LYS | 1 | 0.917 | 0.942 | 28.450 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | MET | 0 | -0.047 | -0.013 | 26.528 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | ARG | 1 | 0.955 | 0.994 | 22.732 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | LYS | 1 | 0.946 | 0.968 | 24.433 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | ARG | 1 | 0.889 | 0.951 | 26.778 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | LEU | 0 | 0.059 | 0.026 | 19.641 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | MET | 0 | -0.047 | -0.012 | 22.235 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | ARG | 1 | 1.010 | 1.019 | 23.374 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | ASP | -1 | -0.808 | -0.859 | 24.565 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | ALA | 0 | 0.033 | 0.014 | 19.643 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | GLU | -1 | -0.944 | -0.961 | 21.048 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | ASP | -1 | -0.966 | -0.994 | 23.236 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | LEU | 0 | -0.056 | -0.037 | 18.568 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | GLN | 0 | -0.016 | -0.015 | 18.361 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | LYS | 1 | 0.959 | 0.982 | 20.859 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | ARG | 1 | 0.856 | 0.925 | 24.037 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | LEU | 0 | 0.060 | 0.029 | 17.872 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | ALA | 0 | 0.001 | 0.004 | 21.792 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | VAL | 0 | -0.078 | -0.036 | 23.085 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | TYR | 0 | -0.038 | -0.022 | 23.099 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | LYS | 1 | 0.886 | 0.963 | 17.931 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | ALA | 0 | 0.035 | 0.013 | 23.289 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | GLY | 0 | -0.039 | -0.027 | 26.427 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | ALA | 0 | 0.024 | 0.026 | 28.401 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | ARG | 1 | 0.866 | 0.906 | 29.703 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | GLU | -1 | -0.846 | -0.898 | 31.993 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | GLY | 0 | 0.002 | 0.001 | 34.973 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | ALA | 0 | -0.006 | 0.001 | 35.484 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | GLU | -1 | -0.839 | -0.900 | 34.748 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | ARG | 1 | 0.826 | 0.861 | 29.072 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | GLY | 0 | 0.015 | 0.030 | 28.818 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | VAL | 0 | 0.043 | 0.009 | 29.002 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | SER | 0 | -0.003 | -0.008 | 30.852 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | ALA | 0 | 0.053 | 0.042 | 28.631 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | ILE | 0 | 0.005 | -0.001 | 25.713 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | ARG | 1 | 0.918 | 0.942 | 28.901 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | GLU | -1 | -0.913 | -0.948 | 32.426 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | ARG | 1 | 0.895 | 0.951 | 23.440 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | LEU | 0 | -0.049 | -0.024 | 28.337 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | GLY | 0 | -0.004 | 0.026 | 31.389 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | PRO | 0 | -0.013 | -0.051 | 34.835 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | LEU | 0 | 0.011 | 0.031 | 35.261 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | VAL | 0 | -0.031 | -0.003 | 38.256 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |