![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: JQGQ9
Calculation Name: 3HU5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3HU5
Chain ID: A
UniProt ID: Q72G28
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.
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 | 190 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1913731.564892 |
---|---|
FMO2-HF: Nuclear repulsion | 1841797.602285 |
FMO2-HF: Total energy | -71933.962607 |
FMO2-MP2: Total energy | -72136.528047 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037479/ligand_interaction/ligand_F037479.png)
Ligand Interaction
![ligand interaction](./Kdata/F037479/ligand_interaction/ligand_interaction_F037479.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:6:ASN)
Summations of interaction energy for
fragment #1(A:6:ASN)
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. |
-2.567 | -0.913 | -0.019 | -0.669 | -0.966 | 0.003 |
Interaction energy analysis for fragmet #1(A:6:ASN)
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 | 8 | THR | 0 | -0.027 | 0.000 | 3.701 | -5.440 | -3.786 | -0.019 | -0.669 | -0.966 | 0.003 |
4 | A | 9 | VAL | 0 | 0.018 | 0.006 | 6.200 | 1.241 | 1.241 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 10 | ALA | 0 | -0.014 | -0.004 | 8.940 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 11 | LEU | 0 | -0.010 | -0.003 | 12.602 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 12 | ALA | 0 | 0.001 | 0.013 | 15.396 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 13 | ILE | 0 | -0.044 | -0.027 | 18.777 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 14 | ILE | 0 | 0.004 | -0.013 | 21.574 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 15 | ASP | -1 | -0.732 | -0.884 | 24.526 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 16 | MET | 0 | -0.072 | -0.019 | 25.822 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 17 | GLN | 0 | -0.033 | -0.037 | 28.512 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 18 | ASN | 0 | 0.051 | 0.005 | 31.840 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 19 | ASP | -1 | -0.819 | -0.923 | 35.260 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 20 | PHE | 0 | -0.054 | -0.026 | 32.046 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 21 | VAL | 0 | -0.015 | -0.001 | 30.936 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 22 | LEU | 0 | -0.019 | -0.003 | 33.932 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 23 | PRO | 0 | 0.052 | -0.003 | 37.031 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 24 | GLY | 0 | -0.036 | -0.012 | 39.622 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 25 | ALA | 0 | 0.016 | 0.030 | 38.620 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 26 | PRO | 0 | -0.005 | 0.002 | 39.965 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 27 | ALA | 0 | -0.070 | -0.051 | 37.067 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 28 | CYS | 0 | -0.042 | 0.011 | 36.275 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 29 | VAL | 0 | -0.040 | -0.019 | 31.648 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 30 | GLU | -1 | -0.760 | -0.875 | 34.087 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 31 | GLY | 0 | -0.062 | -0.034 | 32.017 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 32 | ALA | 0 | 0.041 | 0.025 | 29.872 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 33 | MET | 0 | 0.006 | 0.015 | 29.911 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 34 | GLY | 0 | -0.005 | -0.008 | 31.320 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 35 | THR | 0 | -0.035 | -0.026 | 25.840 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 36 | VAL | 0 | 0.015 | 0.009 | 25.904 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 37 | PRO | 0 | 0.015 | -0.002 | 25.879 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 38 | VAL | 0 | 0.037 | 0.041 | 21.496 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 39 | ILE | 0 | 0.005 | -0.009 | 21.510 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 40 | ALA | 0 | 0.020 | 0.011 | 21.327 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 41 | GLY | 0 | -0.005 | -0.002 | 21.042 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 42 | LEU | 0 | -0.008 | -0.003 | 15.280 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 43 | LEU | 0 | -0.011 | -0.010 | 16.711 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 44 | ALA | 0 | -0.047 | -0.023 | 17.661 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 45 | LYS | 1 | 0.862 | 0.916 | 11.909 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 46 | ALA | 0 | 0.032 | 0.003 | 12.963 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 47 | ARG | 1 | 0.767 | 0.847 | 13.090 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 48 | ALA | 0 | -0.062 | -0.022 | 14.501 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 49 | GLU | -1 | -0.932 | -0.966 | 9.204 | -1.775 | -1.775 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 50 | GLY | 0 | -0.052 | -0.004 | 9.111 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 51 | TRP | 0 | -0.014 | -0.018 | 7.554 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 52 | MET | 0 | -0.039 | -0.011 | 10.796 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 53 | VAL | 0 | 0.041 | 0.018 | 13.175 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 54 | LEU | 0 | -0.023 | -0.014 | 16.191 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 55 | HIS | 1 | 0.841 | 0.921 | 19.289 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 56 | VAL | 0 | 0.011 | 0.005 | 21.973 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 57 | VAL | 0 | 0.035 | 0.022 | 24.565 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 58 | ARG | 1 | 0.760 | 0.863 | 28.320 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 59 | ALA | 0 | 0.044 | 0.001 | 31.780 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 60 | HIS | 0 | -0.053 | -0.002 | 34.008 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 61 | ARG | 1 | 0.907 | 0.934 | 35.477 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 62 | ALA | 0 | 0.020 | -0.005 | 39.583 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 63 | ASP | -1 | -0.846 | -0.919 | 42.759 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 64 | GLY | 0 | 0.042 | 0.022 | 42.197 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 65 | SER | 0 | -0.076 | -0.029 | 41.730 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 66 | ASP | -1 | -0.814 | -0.899 | 36.529 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 67 | ALA | 0 | 0.045 | 0.040 | 37.113 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 68 | GLU | -1 | -0.799 | -0.907 | 34.008 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 69 | LYS | 1 | 1.045 | 1.004 | 38.322 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 70 | SER | 0 | -0.091 | -0.046 | 38.914 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 71 | ARG | 1 | 0.914 | 0.939 | 34.454 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 72 | GLU | -1 | -0.907 | -0.932 | 41.639 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 73 | HIS | 0 | -0.004 | -0.009 | 43.697 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 74 | LEU | 0 | -0.039 | -0.025 | 41.616 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 75 | PHE | 0 | -0.042 | -0.001 | 39.455 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 76 | LEU | 0 | -0.046 | -0.013 | 45.610 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 77 | GLU | -1 | -0.977 | -0.960 | 49.401 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 78 | GLY | 0 | -0.003 | 0.012 | 47.411 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 79 | GLY | 0 | -0.003 | -0.040 | 44.563 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 80 | GLY | 0 | 0.042 | 0.021 | 42.597 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 81 | LEU | 0 | -0.051 | -0.020 | 35.743 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 82 | CYS | 0 | -0.066 | -0.034 | 34.607 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 83 | VAL | 0 | 0.027 | 0.031 | 36.369 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | ALA | 0 | 0.000 | -0.011 | 36.009 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 85 | GLY | 0 | -0.009 | 0.001 | 36.057 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 86 | THR | 0 | -0.054 | -0.037 | 37.548 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 87 | PRO | 0 | 0.077 | 0.021 | 37.394 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 88 | GLY | 0 | 0.028 | 0.032 | 37.124 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 89 | ALA | 0 | -0.039 | -0.016 | 34.435 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 90 | GLU | -1 | -0.907 | -0.932 | 32.956 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 91 | ILE | 0 | -0.062 | -0.034 | 26.239 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 92 | VAL | 0 | 0.014 | 0.004 | 29.433 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 93 | ALA | 0 | 0.027 | 0.013 | 29.769 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 94 | GLY | 0 | -0.075 | -0.032 | 28.794 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 95 | LEU | 0 | -0.049 | -0.035 | 24.010 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 96 | GLU | -1 | -0.824 | -0.904 | 25.553 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 97 | PRO | 0 | -0.051 | -0.037 | 23.244 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 98 | ALA | 0 | 0.000 | 0.011 | 20.992 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 99 | SER | 0 | 0.012 | -0.015 | 22.282 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | GLY | 0 | -0.014 | -0.002 | 19.660 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | GLU | -1 | -0.773 | -0.837 | 18.186 | -0.737 | -0.737 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | THR | 0 | -0.003 | 0.004 | 18.981 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | VAL | 0 | -0.011 | -0.012 | 20.860 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | LEU | 0 | -0.001 | 0.008 | 22.775 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 105 | VAL | 0 | -0.009 | -0.004 | 24.799 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 106 | LYS | 1 | 0.844 | 0.921 | 26.390 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 107 | THR | 0 | 0.004 | -0.010 | 29.178 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 108 | ARG | 1 | 0.837 | 0.914 | 30.769 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 109 | PHE | 0 | 0.002 | -0.026 | 29.048 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 110 | SER | 0 | -0.030 | -0.043 | 25.065 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 111 | ALA | 0 | 0.046 | 0.003 | 22.593 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 112 | PHE | 0 | 0.017 | 0.019 | 18.416 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 113 | MET | 0 | -0.029 | -0.010 | 24.459 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 114 | GLY | 0 | -0.048 | -0.018 | 28.218 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 115 | THR | 0 | -0.030 | -0.020 | 24.931 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 116 | GLU | -1 | -0.871 | -0.946 | 23.056 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 117 | CYS | 0 | -0.028 | -0.025 | 20.656 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 118 | ASP | -1 | -0.770 | -0.875 | 18.449 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 119 | MET | 0 | -0.072 | -0.043 | 17.904 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 120 | LEU | 0 | -0.021 | -0.006 | 18.130 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 121 | LEU | 0 | -0.001 | -0.018 | 14.537 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 122 | ARG | 1 | 1.011 | 1.021 | 13.197 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 123 | ARG | 1 | 0.869 | 0.946 | 13.374 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 124 | ARG | 1 | 0.889 | 0.955 | 10.234 | 1.802 | 1.802 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 125 | GLY | 0 | 0.007 | 0.001 | 9.160 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 126 | VAL | 0 | -0.073 | -0.044 | 8.422 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 127 | ASP | -1 | -0.757 | -0.864 | 6.176 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 128 | THR | 0 | -0.012 | 0.002 | 7.414 | 0.626 | 0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 129 | LEU | 0 | -0.006 | -0.006 | 9.817 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 130 | LEU | 0 | -0.031 | -0.012 | 10.858 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 131 | VAL | 0 | 0.009 | -0.002 | 14.493 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 132 | SER | 0 | 0.002 | -0.029 | 18.262 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 133 | GLY | 0 | 0.050 | 0.017 | 20.874 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 134 | THR | 0 | -0.033 | -0.022 | 24.511 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 135 | GLN | 0 | 0.046 | 0.020 | 27.637 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 136 | TYR | 0 | -0.019 | -0.073 | 23.679 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 137 | PRO | 0 | -0.030 | -0.008 | 27.200 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 138 | ASN | 0 | -0.018 | 0.006 | 29.333 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 139 | CYM | -1 | -0.774 | -0.855 | 26.794 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 140 | ILE | 0 | -0.045 | 0.013 | 22.541 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 141 | ARG | 1 | 0.892 | 0.922 | 23.104 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 142 | GLY | 0 | -0.031 | -0.018 | 24.200 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 143 | THR | 0 | 0.021 | 0.007 | 20.400 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 144 | ALA | 0 | -0.026 | -0.014 | 19.458 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 145 | VAL | 0 | 0.007 | -0.007 | 19.739 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 146 | ASP | -1 | -0.829 | -0.873 | 21.820 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 147 | ALA | 0 | -0.017 | -0.009 | 16.832 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 148 | PHE | 0 | -0.007 | -0.017 | 17.233 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 149 | ALA | 0 | -0.037 | -0.014 | 18.344 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 150 | LEU | 0 | -0.094 | -0.050 | 18.773 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 151 | ASP | -1 | -0.927 | -0.941 | 14.465 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 152 | TYR | 0 | -0.129 | -0.072 | 12.723 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 153 | ASP | -1 | -0.822 | -0.891 | 9.310 | 1.514 | 1.514 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 154 | VAL | 0 | -0.037 | -0.029 | 11.973 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 155 | VAL | 0 | -0.046 | -0.029 | 11.552 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 156 | VAL | 0 | -0.013 | -0.025 | 14.510 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 157 | VAL | 0 | 0.049 | 0.015 | 15.935 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 158 | THR | 0 | 0.004 | -0.014 | 18.446 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 159 | ASP | -1 | -0.862 | -0.924 | 21.221 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 160 | ALA | 0 | -0.007 | -0.003 | 20.519 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 161 | CYS | 0 | -0.016 | 0.028 | 21.647 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 162 | SER | 0 | 0.027 | 0.026 | 24.479 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 163 | ALA | 0 | 0.022 | 0.016 | 28.235 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 164 | ARG | 1 | 0.893 | 0.920 | 31.164 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 165 | THR | 0 | 0.010 | 0.004 | 34.123 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 166 | PRO | 0 | 0.085 | 0.025 | 32.151 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 167 | GLY | 0 | 0.065 | 0.041 | 31.873 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 168 | VAL | 0 | -0.015 | -0.003 | 31.526 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 169 | ALA | 0 | 0.019 | 0.025 | 28.140 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 170 | GLU | -1 | -0.940 | -0.977 | 27.931 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 171 | SER | 0 | -0.062 | -0.026 | 28.543 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 172 | ASN | 0 | 0.023 | -0.011 | 27.154 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 173 | ILE | 0 | 0.031 | 0.025 | 23.091 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 174 | ASN | 0 | -0.040 | -0.025 | 24.267 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 175 | ASP | -1 | -0.834 | -0.899 | 25.889 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 176 | MET | 0 | -0.023 | -0.022 | 21.680 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 177 | ARG | 1 | 0.880 | 0.940 | 20.661 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 178 | ALA | 0 | -0.038 | 0.000 | 21.857 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 179 | MET | 0 | -0.070 | -0.034 | 22.502 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 180 | GLY | 0 | 0.002 | 0.014 | 19.390 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 181 | ILE | 0 | 0.008 | 0.010 | 17.167 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 182 | THR | 0 | -0.025 | -0.007 | 13.886 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 183 | CYS | 0 | -0.006 | 0.012 | 16.430 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 184 | VAL | 0 | -0.019 | -0.011 | 15.047 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 185 | PRO | 0 | 0.032 | 0.023 | 18.370 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 186 | LEU | 0 | 0.059 | 0.023 | 16.226 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 187 | THR | 0 | -0.056 | -0.048 | 16.317 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 188 | ALA | 0 | 0.028 | 0.023 | 16.131 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 189 | LEU | 0 | -0.019 | -0.007 | 11.668 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 190 | ASP | -1 | -0.803 | -0.891 | 10.262 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 191 | ASP | -1 | -0.896 | -0.945 | 9.499 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 192 | VAL | 0 | -0.103 | -0.054 | 10.531 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 193 | LEU | 0 | -0.029 | -0.026 | 6.483 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 194 | ALA | 0 | 0.016 | 0.026 | 5.384 | 0.710 | 0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 195 | ARG | 1 | 0.902 | 0.974 | 6.623 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |