![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 1796Z
Calculation Name: 4U3V-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4U3V
Chain ID: A
UniProt ID: O31784
Base Structure: X-ray
Registration Date: 2023-06-22
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 | 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 | 250 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3323052.367529 |
---|---|
FMO2-HF: Nuclear repulsion | 3225079.768539 |
FMO2-HF: Total energy | -97972.59899 |
FMO2-MP2: Total energy | -98261.690844 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F027308/ligand_interaction/ligand_F027308.png)
Ligand Interaction
![ligand interaction](./Kdata/F027308/ligand_interaction/ligand_interaction_F027308.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:GLN)
Summations of interaction energy for
fragment #1(A:1:GLN)
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. |
-3.873 | 0.267 | 0.458 | -1.844 | -2.753 | 0.003 |
Interaction energy analysis for fragmet #1(A:1:GLN)
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 | VAL | 0 | 0.007 | 0.007 | 3.370 | -1.005 | 0.649 | 0.046 | -0.766 | -0.934 | 0.000 |
4 | A | 4 | ILE | 0 | 0.058 | 0.038 | 5.550 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | GLN | 0 | -0.062 | -0.056 | 7.614 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | ASP | -1 | -0.761 | -0.828 | 10.755 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLN | 0 | -0.037 | -0.026 | 14.025 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | 0.002 | 0.008 | 17.323 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | THR | 0 | -0.013 | -0.014 | 20.880 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | TYR | 0 | 0.008 | 0.003 | 23.923 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ASP | -1 | -0.874 | -0.963 | 27.597 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLU | -1 | -0.845 | -0.875 | 22.209 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | PRO | 0 | 0.042 | 0.005 | 26.307 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | TYR | 0 | -0.032 | -0.049 | 21.780 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | VAL | 0 | -0.009 | 0.003 | 24.435 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLN | 0 | -0.040 | -0.041 | 26.916 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLY | 0 | -0.037 | -0.010 | 29.376 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | HIS | 0 | -0.011 | -0.016 | 28.863 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | VAL | 0 | 0.027 | 0.029 | 30.715 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | PHE | 0 | 0.023 | -0.011 | 32.686 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ASN | 0 | 0.004 | 0.007 | 34.516 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ASN | 0 | 0.007 | -0.006 | 36.777 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLU | -1 | -0.954 | -0.961 | 32.464 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ARG | 1 | 0.915 | 0.967 | 29.505 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | VAL | 0 | 0.020 | 0.027 | 27.929 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | LEU | 0 | -0.009 | 0.008 | 20.381 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | VAL | 0 | 0.024 | 0.024 | 23.955 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLY | 0 | 0.070 | 0.019 | 23.503 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ALA | 0 | -0.022 | -0.015 | 22.749 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | THR | 0 | 0.007 | 0.014 | 18.207 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TYR | 0 | 0.025 | 0.014 | 18.042 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | GLY | 0 | 0.026 | 0.012 | 17.110 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | SER | 0 | -0.027 | -0.025 | 16.575 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | LEU | 0 | 0.023 | 0.009 | 12.785 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ALA | 0 | -0.025 | -0.015 | 12.268 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ILE | 0 | 0.002 | 0.000 | 12.332 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | GLU | -1 | -0.812 | -0.907 | 9.815 | -0.517 | -0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ALA | 0 | -0.030 | -0.011 | 7.926 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PHE | 0 | 0.017 | -0.004 | 7.587 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | PHE | 0 | 0.019 | -0.015 | 8.020 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ASN | 0 | -0.060 | -0.015 | 2.842 | -4.865 | -3.372 | 0.358 | -0.730 | -1.120 | 0.004 |
42 | A | 42 | LEU | 0 | -0.033 | -0.012 | 3.581 | 1.664 | 2.515 | 0.056 | -0.339 | -0.569 | -0.001 |
43 | A | 43 | PHE | 0 | -0.051 | -0.027 | 5.780 | -0.159 | -0.142 | -0.001 | 0.001 | -0.016 | 0.000 |
44 | A | 44 | PRO | 0 | 0.008 | 0.025 | 3.944 | -0.534 | -0.409 | -0.001 | -0.010 | -0.114 | 0.000 |
45 | A | 45 | GLU | -1 | -0.967 | -1.008 | 6.720 | -0.669 | -0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLU | -1 | -0.903 | -0.929 | 9.939 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ASN | 0 | -0.062 | -0.047 | 11.439 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | SER | 0 | -0.019 | -0.040 | 14.120 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | GLY | 0 | 0.040 | 0.039 | 14.691 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ARG | 1 | 0.865 | 0.935 | 15.695 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ILE | 0 | -0.026 | 0.005 | 14.691 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | SER | 0 | 0.006 | -0.005 | 17.859 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | LYS | 1 | 0.893 | 0.928 | 20.139 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | LEU | 0 | -0.001 | 0.025 | 18.579 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | SER | 0 | -0.012 | -0.008 | 21.533 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | TYR | 0 | 0.006 | -0.012 | 22.162 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ILE | 0 | -0.050 | -0.022 | 22.819 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | SER | 0 | 0.000 | -0.013 | 24.553 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | PRO | 0 | -0.017 | 0.010 | 24.760 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ILE | 0 | 0.015 | 0.001 | 20.825 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | VAL | 0 | 0.005 | 0.015 | 25.279 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | ILE | 0 | -0.032 | -0.004 | 23.732 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | LYS | 1 | 0.922 | 0.953 | 27.442 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLN | 0 | 0.057 | 0.007 | 29.340 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | GLY | 0 | -0.022 | -0.015 | 29.656 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.867 | -0.922 | 25.882 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | THR | 0 | -0.026 | -0.030 | 20.244 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ILE | 0 | -0.019 | 0.004 | 19.741 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLU | -1 | -0.869 | -0.925 | 15.570 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LEU | 0 | 0.007 | -0.021 | 15.408 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLN | 0 | 0.013 | -0.005 | 10.882 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ALA | 0 | -0.008 | 0.001 | 10.357 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | LYS | 1 | 0.885 | 0.951 | 9.319 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | PRO | 0 | 0.033 | 0.020 | 7.515 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | -0.024 | -0.003 | 10.840 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLN | 0 | 0.082 | 0.045 | 13.404 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | LYS | 1 | 0.791 | 0.875 | 15.580 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ASP | -1 | -0.907 | -0.943 | 18.805 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLN | 0 | -0.055 | -0.031 | 18.328 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | VAL | 0 | -0.028 | -0.032 | 17.629 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ILE | 0 | 0.035 | 0.037 | 11.276 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLU | -1 | -0.861 | -0.910 | 14.589 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | LEU | 0 | -0.047 | -0.035 | 11.195 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLN | 0 | 0.023 | -0.004 | 13.912 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | ILE | 0 | 0.005 | 0.013 | 13.995 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | MET | 0 | -0.040 | -0.007 | 14.989 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | TYR | 0 | 0.044 | 0.005 | 16.159 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ARG | 1 | 0.882 | 0.947 | 15.558 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLU | -1 | -0.866 | -0.930 | 19.760 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | PRO | 0 | 0.043 | 0.015 | 23.531 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | SER | 0 | -0.025 | -0.010 | 24.986 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | SER | 0 | -0.023 | -0.022 | 25.440 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | GLY | 0 | 0.010 | 0.015 | 22.380 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | LEU | 0 | -0.046 | -0.024 | 20.804 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | TRP | 0 | -0.054 | -0.034 | 14.361 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | LYS | 1 | 0.928 | 0.976 | 19.163 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | PRO | 0 | 0.032 | 0.007 | 19.400 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ALA | 0 | 0.007 | 0.009 | 19.399 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ALA | 0 | -0.002 | -0.008 | 19.023 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ILE | 0 | -0.004 | 0.013 | 18.541 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | GLY | 0 | 0.056 | 0.023 | 17.864 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | GLN | 0 | -0.023 | 0.002 | 16.477 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | CYS | 0 | -0.023 | 0.006 | 12.289 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLY | 0 | 0.035 | 0.018 | 15.070 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ILE | 0 | 0.075 | 0.039 | 13.126 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | GLY | 0 | -0.040 | -0.025 | 15.951 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | SER | 0 | -0.028 | -0.008 | 18.143 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PHE | 0 | 0.007 | -0.006 | 20.074 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLU | -1 | -0.847 | -0.905 | 21.682 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | PRO | 0 | -0.033 | -0.019 | 24.540 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | LYS | 1 | 0.904 | 0.961 | 26.936 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | LYS | 1 | 0.993 | 0.985 | 30.462 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | VAL | 0 | 0.018 | 0.000 | 32.579 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ASN | 0 | 0.013 | 0.011 | 34.938 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ILE | 0 | 0.076 | 0.031 | 34.062 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | GLU | -1 | -0.833 | -0.919 | 37.756 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ASN | 0 | -0.079 | -0.036 | 41.094 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | VAL | 0 | 0.029 | 0.009 | 37.635 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | LYS | 1 | 0.852 | 0.925 | 40.430 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | HIS | 0 | -0.030 | -0.003 | 42.065 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.038 | -0.011 | 43.849 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | LEU | 0 | -0.064 | -0.010 | 40.321 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | THR | 0 | 0.024 | 0.011 | 44.732 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | LYS | 1 | 0.871 | 0.932 | 42.550 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | LEU | 0 | -0.005 | 0.009 | 41.673 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | HIS | 0 | -0.016 | -0.026 | 44.222 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | HIS | 0 | -0.006 | -0.013 | 45.380 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ILE | 0 | -0.016 | -0.014 | 38.592 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ASP | -1 | -0.946 | -0.944 | 40.340 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 137 | GLY | 0 | -0.022 | -0.026 | 38.389 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 138 | PRO | 0 | -0.028 | -0.018 | 33.657 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 139 | GLU | -1 | -0.926 | -0.942 | 35.648 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 140 | TRP | 0 | -0.012 | -0.014 | 29.651 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 141 | GLY | 0 | 0.008 | -0.004 | 32.520 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 142 | GLU | -1 | -0.857 | -0.961 | 32.791 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 143 | LEU | 0 | -0.067 | -0.014 | 25.371 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 144 | PHE | 0 | -0.012 | -0.013 | 25.849 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 145 | LYS | 1 | 0.866 | 0.955 | 30.193 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 146 | THR | 0 | -0.027 | -0.035 | 28.332 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 147 | ILE | 0 | 0.007 | 0.008 | 31.715 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 148 | THR | 0 | 0.003 | -0.026 | 34.329 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 149 | HIS | 0 | -0.081 | -0.022 | 36.710 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 150 | LEU | 0 | 0.087 | 0.046 | 36.637 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 151 | TYR | 0 | -0.018 | -0.019 | 39.349 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 152 | ARG | 1 | 0.891 | 0.951 | 40.271 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 153 | ASP | -1 | -0.756 | -0.879 | 42.278 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 154 | HIS | 0 | 0.087 | 0.029 | 43.077 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 155 | LYS | 1 | 0.869 | 0.935 | 41.403 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 156 | SER | 0 | -0.061 | -0.027 | 38.189 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 157 | ILE | 0 | -0.001 | -0.002 | 35.913 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 158 | LEU | 0 | -0.022 | 0.004 | 35.105 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 159 | ALA | 0 | 0.019 | 0.001 | 33.350 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 160 | LYS | 1 | 0.875 | 0.956 | 33.561 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 161 | ILE | 0 | 0.022 | -0.005 | 27.467 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 162 | ARG | 1 | 0.892 | 0.921 | 30.107 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 163 | LEU | 0 | -0.014 | -0.005 | 23.763 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 164 | PRO | 0 | -0.006 | -0.003 | 24.955 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 165 | GLN | 0 | 0.007 | -0.020 | 24.360 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 166 | SER | 0 | -0.039 | -0.027 | 24.014 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 167 | GLY | 0 | 0.033 | 0.031 | 25.556 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 168 | LEU | 0 | 0.017 | 0.012 | 24.922 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 169 | ALA | 0 | 0.021 | 0.005 | 22.021 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 170 | ASN | 0 | -0.025 | -0.025 | 21.057 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 171 | GLY | 0 | 0.011 | 0.004 | 17.973 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 172 | HIS | 1 | 0.764 | 0.860 | 16.586 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 173 | HIS | 0 | -0.012 | 0.003 | 14.057 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 174 | TYR | 0 | -0.030 | -0.051 | 14.032 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 175 | THR | 0 | -0.052 | -0.021 | 12.032 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 176 | VAL | 0 | 0.010 | 0.003 | 14.696 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 177 | SER | 0 | 0.035 | 0.032 | 17.549 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 178 | PRO | 0 | 0.093 | 0.048 | 18.732 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 179 | LEU | 0 | 0.018 | -0.005 | 21.507 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 180 | MET | 0 | -0.011 | 0.033 | 22.431 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 181 | THR | 0 | 0.018 | 0.009 | 21.556 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 182 | ASN | 0 | 0.030 | 0.008 | 24.592 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 183 | SER | 0 | 0.031 | 0.037 | 27.069 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 184 | ALA | 0 | -0.001 | 0.002 | 27.885 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 185 | TYR | 0 | 0.013 | 0.005 | 29.099 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 186 | LEU | 0 | 0.029 | 0.018 | 30.928 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 187 | ALA | 0 | 0.015 | 0.002 | 32.752 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 188 | ILE | 0 | -0.011 | -0.011 | 31.412 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 189 | LEU | 0 | 0.001 | 0.003 | 34.826 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 190 | SER | 0 | 0.010 | 0.011 | 37.212 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 191 | PHE | 0 | -0.081 | -0.038 | 38.029 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 192 | LEU | 0 | -0.005 | -0.023 | 37.273 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 193 | GLU | -1 | -0.882 | -0.915 | 41.045 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 194 | GLN | 0 | -0.096 | -0.040 | 42.841 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 195 | PHE | 0 | -0.078 | -0.037 | 42.445 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 196 | ASP | -1 | -0.875 | -0.927 | 46.467 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 197 | MET | 0 | -0.083 | -0.040 | 42.392 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 198 | THR | 0 | -0.012 | 0.007 | 44.853 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 199 | GLY | 0 | 0.018 | -0.010 | 43.273 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 200 | GLY | 0 | -0.038 | -0.007 | 39.164 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 201 | PHE | 0 | 0.035 | 0.006 | 35.858 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 202 | LEU | 0 | 0.000 | -0.010 | 31.456 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 203 | PRO | 0 | -0.015 | 0.005 | 28.128 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 204 | PHE | 0 | -0.009 | 0.002 | 28.929 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 205 | GLY | 0 | 0.034 | 0.008 | 25.073 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 206 | ILE | 0 | -0.067 | -0.026 | 22.618 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 207 | ASN | 0 | -0.026 | -0.016 | 23.596 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 208 | ASP | -1 | -0.903 | -0.958 | 22.510 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 209 | ILE | 0 | 0.013 | 0.020 | 19.326 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 210 | GLN | 0 | 0.022 | 0.025 | 19.961 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 211 | PHE | 0 | 0.035 | 0.009 | 13.409 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 212 | THR | 0 | 0.040 | 0.005 | 16.390 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 213 | LYS | 1 | 0.949 | 0.977 | 8.723 | 1.010 | 1.010 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 214 | GLN | 0 | -0.057 | -0.014 | 14.490 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 215 | THR | 0 | 0.028 | 0.018 | 16.173 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 216 | ILE | 0 | -0.012 | 0.007 | 18.424 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 217 | LYS | 1 | 0.964 | 0.971 | 21.926 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 218 | GLY | 0 | -0.072 | -0.031 | 23.950 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 219 | ASP | -1 | -0.798 | -0.872 | 27.685 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 220 | CYS | 0 | -0.061 | -0.022 | 27.545 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 221 | TRP | 0 | 0.043 | 0.006 | 29.801 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 222 | LEU | 0 | 0.008 | 0.012 | 27.848 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 223 | LEU | 0 | -0.003 | 0.004 | 31.187 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 224 | ILE | 0 | -0.019 | -0.004 | 31.681 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 225 | THR | 0 | 0.008 | -0.003 | 33.864 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 226 | LEU | 0 | -0.017 | 0.003 | 35.054 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 227 | VAL | 0 | -0.035 | -0.016 | 33.509 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 228 | LYS | 1 | 0.914 | 0.954 | 32.484 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 229 | ASN | 0 | 0.066 | 0.035 | 37.439 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 230 | THR | 0 | -0.007 | -0.007 | 38.273 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 231 | GLY | 0 | -0.020 | -0.008 | 38.583 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 232 | ASP | -1 | -0.922 | -0.954 | 38.743 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 233 | MET | 0 | -0.080 | -0.025 | 32.429 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 234 | LEU | 0 | 0.015 | 0.003 | 35.573 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 235 | LEU | 0 | -0.049 | -0.029 | 31.184 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 236 | PHE | 0 | 0.024 | 0.000 | 31.992 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 237 | ASP | -1 | -0.871 | -0.933 | 30.328 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 238 | VAL | 0 | -0.023 | -0.022 | 27.845 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 239 | ASP | -1 | -0.885 | -0.938 | 27.810 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 240 | VAL | 0 | 0.029 | 0.007 | 25.082 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 241 | ILE | 0 | -0.047 | -0.025 | 27.243 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 242 | ASN | 0 | 0.072 | 0.037 | 26.859 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 243 | GLU | -1 | -0.939 | -0.995 | 29.081 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 244 | SER | 0 | -0.017 | -0.036 | 30.938 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 245 | SER | 0 | -0.058 | -0.004 | 32.551 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 246 | GLU | -1 | -0.874 | -0.922 | 27.964 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 247 | THR | 0 | -0.056 | -0.009 | 26.971 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 248 | VAL | 0 | 0.004 | -0.018 | 23.155 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 249 | LEU | 0 | -0.007 | 0.007 | 20.209 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 250 | HIS | 1 | 0.773 | 0.868 | 22.944 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 251 | TYR | 0 | 0.033 | 0.000 | 22.668 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 252 | SER | 0 | -0.011 | 0.004 | 25.528 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 253 | GLY | 0 | 0.032 | -0.006 | 26.933 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 254 | TYR | 0 | -0.006 | -0.007 | 26.273 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 255 | SER | 0 | -0.020 | -0.008 | 28.557 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 256 | LEU | 0 | 0.009 | -0.002 | 30.175 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 257 | LYS | 1 | 1.036 | 1.023 | 33.005 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |