FMODB ID: YVN92
Calculation Name: 2I9D-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2I9D
Chain ID: A
UniProt ID: Q8A336
Base Structure: X-ray
Registration Date: 2023-09-22
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 | 214 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2666798.6915 |
---|---|
FMO2-HF: Nuclear repulsion | 2580866.12793 |
FMO2-HF: Total energy | -85932.56357 |
FMO2-MP2: Total energy | -86186.370944 |
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: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. |
-12.238 | -10.251 | 11.821 | -7.437 | -6.371 | -0.055 |
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 | GLN | 0 | -0.060 | -0.013 | 3.662 | 0.051 | 2.958 | -0.004 | -1.621 | -1.282 | 0.004 |
4 | A | 4 | ILE | 0 | 0.017 | -0.005 | 6.389 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | ILE | 0 | -0.041 | -0.002 | 9.320 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | ASP | -1 | -0.861 | -0.927 | 12.216 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ILE | 0 | -0.056 | -0.049 | 15.217 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | GLU | -1 | -0.868 | -0.900 | 17.914 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ASN | 0 | -0.058 | -0.035 | 17.945 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | TRP | 0 | 0.040 | 0.003 | 16.160 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLU | -1 | -0.916 | -0.961 | 18.260 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ARG | 1 | 0.779 | 0.871 | 18.607 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LYS | 1 | 0.853 | 0.945 | 20.881 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.830 | -0.936 | 21.664 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ASN | 0 | -0.039 | -0.018 | 22.754 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | PHE | 0 | 0.008 | -0.008 | 18.674 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ASN | 0 | -0.014 | -0.015 | 22.233 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | PHE | 0 | -0.041 | 0.001 | 24.630 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PHE | 0 | 0.001 | -0.019 | 24.241 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ARG | 1 | 0.885 | 0.958 | 20.220 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | HIS | 0 | 0.054 | 0.022 | 24.844 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | PHE | 0 | -0.024 | -0.003 | 27.240 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLN | 0 | -0.038 | -0.014 | 27.520 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ASN | 0 | 0.089 | 0.032 | 27.065 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | PRO | 0 | -0.021 | 0.016 | 23.419 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLN | 0 | -0.001 | 0.011 | 22.357 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.046 | -0.014 | 24.141 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | SER | 0 | -0.008 | -0.016 | 24.588 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ILE | 0 | -0.019 | -0.005 | 25.076 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | THR | 0 | 0.000 | -0.007 | 26.779 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | SER | 0 | 0.001 | 0.015 | 28.047 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | GLU | -1 | -0.815 | -0.887 | 29.445 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | VAL | 0 | 0.019 | 0.027 | 26.133 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | GLU | -1 | -0.800 | -0.882 | 29.519 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | CYS | 0 | -0.051 | -0.028 | 28.854 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | GLY | 0 | 0.013 | 0.005 | 30.280 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | GLY | 0 | 0.047 | 0.014 | 31.166 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ALA | 0 | -0.028 | -0.026 | 27.130 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ARG | 1 | 0.964 | 0.990 | 28.970 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLN | 0 | -0.021 | -0.014 | 31.702 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ARG | 1 | 0.884 | 0.936 | 26.164 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ALA | 0 | 0.013 | 0.027 | 28.850 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | LYS | 1 | 0.952 | 0.974 | 30.325 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ALA | 0 | -0.056 | -0.024 | 33.754 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ALA | 0 | -0.020 | -0.005 | 29.994 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLY | 0 | 0.007 | 0.011 | 31.478 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLN | 0 | -0.004 | 0.012 | 26.332 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | SER | 0 | 0.038 | 0.009 | 26.103 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | PHE | 0 | 0.019 | -0.024 | 26.463 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | PHE | 0 | 0.018 | 0.005 | 22.224 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | LEU | 0 | 0.063 | 0.037 | 20.938 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | HIS | 0 | -0.035 | -0.024 | 21.547 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | TYR | 0 | 0.007 | -0.006 | 22.558 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | LEU | 0 | -0.013 | 0.010 | 18.388 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | TYR | 0 | 0.021 | 0.023 | 16.386 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ALA | 0 | -0.033 | -0.015 | 17.618 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | VAL | 0 | 0.019 | 0.002 | 17.737 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | 0.002 | 0.015 | 12.057 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ARG | 1 | 0.805 | 0.906 | 13.644 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ALA | 0 | -0.020 | -0.021 | 14.837 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ALA | 0 | -0.014 | -0.004 | 13.607 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | ASN | 0 | -0.011 | -0.018 | 9.009 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | GLU | -1 | -0.810 | -0.890 | 11.548 | -0.651 | -0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | ILE | 0 | -0.044 | -0.001 | 14.230 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | PRO | 0 | 0.047 | 0.027 | 12.203 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.805 | -0.932 | 12.694 | -0.689 | -0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | PHE | 0 | -0.060 | -0.040 | 14.249 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ARG | 1 | 0.860 | 0.936 | 7.662 | 2.151 | 2.151 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | TYR | 0 | -0.008 | 0.013 | 9.660 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ARG | 1 | 0.751 | 0.862 | 10.483 | 0.775 | 0.775 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ILE | 0 | -0.033 | -0.011 | 12.753 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASP | -1 | -0.710 | -0.836 | 9.236 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | PRO | 0 | 0.045 | 0.039 | 11.630 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ASP | -1 | -0.864 | -0.913 | 12.796 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLY | 0 | -0.035 | -0.022 | 15.689 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.810 | 0.891 | 10.736 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | -0.020 | -0.003 | 13.109 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | VAL | 0 | -0.005 | 0.000 | 8.175 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | LEU | 0 | -0.011 | 0.000 | 8.119 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | TYR | 0 | 0.029 | 0.010 | 4.873 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ASP | -1 | -0.867 | -0.932 | 1.899 | -17.391 | -18.578 | 11.825 | -5.771 | -4.867 | -0.059 |
82 | A | 82 | THR | 0 | -0.084 | -0.053 | 3.790 | 1.765 | 2.032 | 0.000 | -0.045 | -0.222 | 0.000 |
83 | A | 83 | ILE | 0 | -0.042 | 0.001 | 5.459 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASP | -1 | -0.745 | -0.848 | 8.338 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | MET | 0 | -0.073 | -0.039 | 10.347 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | LEU | 0 | 0.055 | 0.041 | 14.106 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | SER | 0 | -0.020 | -0.047 | 16.400 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | PRO | 0 | 0.007 | 0.016 | 19.985 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ILE | 0 | -0.005 | 0.003 | 22.075 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.818 | 0.905 | 25.108 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | ILE | 0 | 0.004 | 0.003 | 27.720 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | LYS | 1 | 0.850 | 0.914 | 30.405 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | GLU | -1 | -0.807 | -0.909 | 34.000 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ASN | 0 | -0.054 | -0.024 | 35.793 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | GLY | 0 | -0.006 | -0.002 | 33.266 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | LYS | 1 | 0.794 | 0.912 | 30.463 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | PHE | 0 | 0.047 | 0.014 | 25.227 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | PHE | 0 | 0.007 | -0.001 | 22.023 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | THR | 0 | -0.040 | -0.026 | 19.289 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | THR | 0 | -0.004 | 0.000 | 18.822 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ARG | 1 | 0.798 | 0.868 | 7.840 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | PHE | 0 | -0.056 | -0.024 | 14.671 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PRO | 0 | 0.042 | 0.034 | 11.057 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | TYR | 0 | 0.033 | -0.009 | 9.625 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | HIS | 0 | 0.038 | 0.017 | 10.770 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ASN | 0 | 0.009 | -0.016 | 12.910 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ASP | -1 | -0.829 | -0.892 | 14.404 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PHE | 0 | -0.038 | -0.016 | 17.683 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ASP | -1 | -0.849 | -0.924 | 19.699 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | THR | 0 | -0.065 | -0.055 | 16.253 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | PHE | 0 | 0.016 | 0.010 | 14.869 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | TYR | 0 | -0.019 | -0.010 | 17.306 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | GLN | 0 | -0.072 | -0.049 | 20.552 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | GLU | -1 | -0.875 | -0.952 | 15.692 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ALA | 0 | -0.007 | -0.001 | 18.775 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ARG | 1 | 0.829 | 0.890 | 19.759 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | LEU | 0 | -0.007 | 0.001 | 21.262 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ILE | 0 | 0.009 | 0.014 | 16.561 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ILE | 0 | -0.046 | -0.042 | 21.062 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | ASP | -1 | -0.887 | -0.924 | 23.931 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ALA | 0 | -0.033 | -0.007 | 23.107 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | ILE | 0 | -0.065 | -0.014 | 22.840 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | PRO | 0 | -0.022 | 0.006 | 24.724 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLU | -1 | -0.904 | -0.956 | 27.691 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ASP | -1 | -0.852 | -0.928 | 30.589 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | GLY | 0 | 0.018 | 0.006 | 27.492 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | ASP | -1 | -0.873 | -0.939 | 25.261 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | PRO | 0 | -0.023 | -0.017 | 25.014 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | TYR | 0 | 0.004 | -0.013 | 22.811 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ALA | 0 | 0.015 | 0.032 | 21.575 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ALA | 0 | 0.041 | 0.021 | 17.771 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | GLU | -1 | -0.827 | -0.906 | 16.837 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.038 | -0.031 | 17.237 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | GLU | -1 | -0.959 | -0.963 | 15.136 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | GLU | -1 | -0.762 | -0.875 | 11.577 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | VAL | 0 | -0.076 | -0.045 | 12.860 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | ALA | 0 | -0.097 | -0.045 | 15.099 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ASP | -1 | -0.934 | -0.967 | 9.946 | 1.149 | 1.149 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | GLY | 0 | -0.092 | -0.036 | 10.686 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ASP | -1 | -0.793 | -0.882 | 7.518 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | TYR | 0 | -0.019 | -0.041 | 9.114 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | GLY | 0 | 0.041 | 0.011 | 7.096 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | LEU | 0 | -0.018 | -0.016 | 8.159 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ILE | 0 | -0.039 | -0.023 | 11.099 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | LEU | 0 | 0.038 | 0.037 | 14.471 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | LEU | 0 | -0.014 | -0.006 | 17.671 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | SER | 0 | 0.030 | 0.015 | 20.590 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | ALA | 0 | -0.011 | -0.007 | 24.016 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | THR | 0 | 0.023 | 0.002 | 26.629 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PRO | 0 | 0.022 | 0.007 | 29.629 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASP | -1 | -0.855 | -0.926 | 31.689 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | LEU | 0 | -0.021 | -0.009 | 33.382 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | TYR | 0 | -0.045 | -0.015 | 33.361 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | PHE | 0 | -0.001 | 0.000 | 28.339 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | THR | 0 | 0.010 | -0.016 | 33.537 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | SER | 0 | -0.021 | -0.023 | 31.870 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | ILE | 0 | 0.003 | 0.017 | 28.200 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | THR | 0 | 0.001 | 0.007 | 28.478 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | GLY | 0 | -0.010 | 0.003 | 25.307 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | THR | 0 | 0.000 | -0.006 | 25.432 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | GLN | 0 | -0.050 | -0.049 | 24.631 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | GLU | -1 | -0.824 | -0.887 | 20.391 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | LYS | 1 | 0.858 | 0.917 | 18.609 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | ARG | 1 | 0.914 | 0.952 | 24.416 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | SER | 0 | 0.021 | 0.013 | 19.937 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | GLY | 0 | -0.017 | -0.016 | 20.993 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | ASN | 0 | -0.025 | -0.035 | 19.739 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | ASN | 0 | 0.011 | 0.017 | 14.991 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | TYR | 0 | -0.015 | -0.031 | 13.537 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | PRO | 0 | -0.058 | -0.031 | 14.509 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | LEU | 0 | 0.013 | 0.031 | 17.360 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | LEU | 0 | -0.012 | -0.021 | 18.092 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ASN | 0 | 0.012 | 0.008 | 21.925 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | ALA | 0 | 0.025 | 0.022 | 24.794 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | GLY | 0 | 0.014 | 0.005 | 26.532 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | LYS | 1 | 0.806 | 0.876 | 30.282 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | ALA | 0 | -0.008 | -0.010 | 31.707 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | ILE | 0 | -0.058 | -0.038 | 33.442 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | ILE | 0 | -0.013 | -0.006 | 36.713 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ARG | 1 | 0.879 | 0.921 | 36.602 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | GLU | -1 | -0.927 | -0.961 | 39.824 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | GLY | 0 | -0.014 | -0.008 | 41.962 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | ARG | 1 | 0.803 | 0.881 | 35.640 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | LEU | 0 | -0.045 | -0.009 | 32.979 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | VAL | 0 | 0.066 | 0.018 | 32.687 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | MET | 0 | -0.007 | -0.007 | 26.731 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | PRO | 0 | -0.025 | 0.023 | 29.956 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ILE | 0 | 0.028 | -0.008 | 23.386 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | ALA | 0 | 0.019 | 0.032 | 26.141 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | MET | 0 | -0.019 | -0.010 | 19.970 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | THR | 0 | 0.027 | 0.020 | 22.094 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | ILE | 0 | 0.003 | 0.014 | 18.884 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | HIS | 0 | 0.102 | 0.054 | 18.876 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | HIS | 1 | 0.894 | 0.937 | 20.464 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.009 | -0.002 | 21.194 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | PHE | 0 | -0.017 | -0.006 | 15.745 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ILE | 0 | 0.018 | 0.024 | 16.907 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | ASP | -1 | -0.812 | -0.889 | 20.565 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | GLY | 0 | 0.039 | 0.001 | 23.738 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | HIS | 0 | 0.004 | 0.001 | 22.776 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | HIS | 0 | 0.044 | 0.017 | 19.737 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | LEU | 0 | 0.026 | 0.012 | 21.453 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | SER | 0 | -0.041 | -0.016 | 23.291 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | LEU | 0 | 0.009 | 0.003 | 21.594 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | PHE | 0 | 0.030 | 0.007 | 17.638 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | TYR | 0 | 0.018 | -0.021 | 21.149 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | LYS | 1 | 0.834 | 0.920 | 24.389 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LYS | 1 | 0.868 | 0.935 | 18.131 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | VAL | 0 | 0.018 | 0.003 | 20.627 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | GLU | -1 | -0.852 | -0.929 | 22.753 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ASP | -1 | -0.858 | -0.905 | 24.555 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | PHE | 0 | -0.042 | -0.019 | 18.952 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | LEU | 0 | 0.013 | 0.008 | 24.276 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | LYS | 1 | 0.901 | 0.985 | 26.948 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |