![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: G6VY1
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 | 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 | 250 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3324577.312987 |
---|---|
FMO2-HF: Nuclear repulsion | 3226603.516695 |
FMO2-HF: Total energy | -97973.796292 |
FMO2-MP2: Total energy | -98262.866542 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F027307/ligand_interaction/ligand_F027307.png)
Ligand Interaction
![ligand interaction](./Kdata/F027307/ligand_interaction/ligand_interaction_F027307.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. |
-10.413 | -5.999 | 4.409 | -3.953 | -4.868 | 0.016 |
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 | 0.015 | 0.009 | 3.454 | -1.230 | 1.339 | 0.049 | -1.323 | -1.295 | 0.004 |
4 | A | 4 | ILE | 0 | 0.043 | 0.029 | 5.555 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | GLN | 0 | -0.042 | -0.046 | 7.495 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | ASP | -1 | -0.763 | -0.825 | 10.712 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLN | 0 | -0.043 | -0.031 | 13.877 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | 0.008 | 0.011 | 17.188 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | THR | 0 | 0.000 | -0.009 | 20.742 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | TYR | 0 | 0.027 | 0.018 | 23.803 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ASP | -1 | -0.815 | -0.925 | 27.467 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLU | -1 | -0.824 | -0.858 | 22.103 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | PRO | 0 | 0.030 | -0.002 | 26.245 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | TYR | 0 | -0.022 | -0.037 | 21.651 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | VAL | 0 | -0.015 | -0.002 | 24.197 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLN | 0 | -0.063 | -0.040 | 26.769 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLY | 0 | -0.032 | -0.009 | 29.230 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | HIS | 0 | -0.016 | -0.016 | 28.786 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | VAL | 0 | 0.022 | 0.026 | 30.669 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | PHE | 0 | 0.025 | -0.007 | 32.704 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ASN | 0 | -0.016 | -0.009 | 34.572 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ASN | 0 | -0.007 | -0.010 | 36.820 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLU | -1 | -0.836 | -0.912 | 32.306 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ARG | 1 | 0.883 | 0.932 | 29.273 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | VAL | 0 | 0.000 | 0.014 | 27.853 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | LEU | 0 | 0.002 | 0.010 | 20.437 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | VAL | 0 | 0.027 | 0.026 | 23.908 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLY | 0 | 0.059 | 0.018 | 23.564 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ALA | 0 | -0.024 | -0.015 | 22.749 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | THR | 0 | 0.008 | 0.003 | 18.236 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TYR | 0 | 0.008 | 0.009 | 18.089 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | GLY | 0 | 0.043 | 0.020 | 17.028 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | SER | 0 | -0.013 | -0.015 | 16.462 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | LEU | 0 | 0.000 | -0.004 | 13.088 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ALA | 0 | -0.022 | -0.013 | 12.203 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ILE | 0 | -0.002 | 0.000 | 12.263 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | GLU | -1 | -0.781 | -0.874 | 9.726 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ALA | 0 | -0.027 | -0.008 | 7.849 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PHE | 0 | 0.011 | -0.006 | 7.509 | 0.619 | 0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | PHE | 0 | 0.042 | -0.001 | 7.714 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ASN | 0 | -0.061 | -0.019 | 2.098 | -8.743 | -8.724 | 4.251 | -1.792 | -2.478 | 0.019 |
42 | A | 42 | LEU | 0 | -0.041 | -0.014 | 3.014 | -1.053 | 0.563 | 0.109 | -0.809 | -0.916 | -0.007 |
43 | A | 43 | PHE | 0 | -0.027 | -0.020 | 5.716 | -0.155 | -0.138 | -0.001 | 0.000 | -0.015 | 0.000 |
44 | A | 44 | PRO | 0 | 0.013 | 0.024 | 3.621 | -0.377 | -0.184 | 0.001 | -0.029 | -0.164 | 0.000 |
45 | A | 45 | GLU | -1 | -0.963 | -1.000 | 6.450 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLU | -1 | -0.902 | -0.932 | 9.636 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ASN | 0 | -0.088 | -0.049 | 11.198 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | SER | 0 | 0.012 | -0.025 | 13.909 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | GLY | 0 | 0.036 | 0.036 | 14.280 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ARG | 1 | 0.848 | 0.919 | 15.253 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ILE | 0 | -0.032 | 0.000 | 14.299 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | SER | 0 | -0.009 | -0.015 | 17.736 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | LYS | 1 | 0.848 | 0.907 | 20.004 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | LEU | 0 | 0.003 | 0.029 | 18.473 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | SER | 0 | -0.021 | -0.011 | 21.400 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | TYR | 0 | -0.003 | -0.022 | 21.947 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ILE | 0 | -0.035 | -0.015 | 22.780 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | SER | 0 | 0.018 | 0.001 | 24.533 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | PRO | 0 | -0.036 | -0.003 | 24.756 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ILE | 0 | 0.029 | 0.002 | 20.798 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | VAL | 0 | -0.027 | 0.002 | 25.304 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | ILE | 0 | -0.037 | -0.009 | 23.599 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | LYS | 1 | 0.871 | 0.930 | 27.463 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLN | 0 | 0.049 | -0.003 | 29.206 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | GLY | 0 | -0.031 | -0.018 | 29.550 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.855 | -0.910 | 25.798 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | THR | 0 | -0.034 | -0.031 | 20.192 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ILE | 0 | -0.019 | 0.006 | 20.112 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLU | -1 | -0.814 | -0.881 | 15.504 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LEU | 0 | 0.006 | -0.020 | 15.501 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLN | 0 | 0.005 | -0.008 | 10.740 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ALA | 0 | -0.011 | 0.007 | 10.358 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | LYS | 1 | 0.882 | 0.949 | 9.282 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | PRO | 0 | 0.038 | 0.018 | 7.311 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | -0.019 | 0.003 | 10.601 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLN | 0 | 0.023 | 0.012 | 12.963 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | LYS | 1 | 0.788 | 0.874 | 15.333 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ASP | -1 | -0.888 | -0.931 | 18.812 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLN | 0 | -0.039 | -0.027 | 18.038 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | VAL | 0 | -0.039 | -0.038 | 17.454 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ILE | 0 | 0.051 | 0.045 | 11.142 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLU | -1 | -0.853 | -0.911 | 14.396 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | LEU | 0 | -0.036 | -0.026 | 10.921 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLN | 0 | 0.020 | -0.008 | 13.793 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | ILE | 0 | 0.005 | 0.009 | 13.937 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | MET | 0 | -0.032 | 0.008 | 14.962 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | TYR | 0 | 0.028 | 0.001 | 16.155 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ARG | 1 | 0.849 | 0.914 | 15.802 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLU | -1 | -0.792 | -0.866 | 19.757 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | PRO | 0 | 0.049 | 0.018 | 23.526 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | SER | 0 | -0.033 | -0.014 | 25.001 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | SER | 0 | -0.027 | -0.033 | 25.538 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | GLY | 0 | 0.015 | 0.014 | 22.583 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | LEU | 0 | -0.036 | -0.020 | 21.112 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | TRP | 0 | -0.051 | -0.032 | 14.442 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | LYS | 1 | 0.841 | 0.915 | 19.286 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | PRO | 0 | 0.041 | 0.011 | 19.349 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ALA | 0 | -0.002 | 0.002 | 19.389 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ALA | 0 | -0.007 | -0.012 | 19.066 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ILE | 0 | 0.000 | 0.015 | 18.344 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | GLY | 0 | 0.055 | 0.027 | 17.664 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | GLN | 0 | 0.000 | 0.018 | 16.298 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | CYS | 0 | -0.026 | 0.009 | 12.219 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLY | 0 | 0.039 | 0.017 | 14.958 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ILE | 0 | 0.047 | 0.027 | 12.711 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | GLY | 0 | -0.024 | -0.015 | 15.374 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | SER | 0 | -0.023 | -0.014 | 17.697 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PHE | 0 | 0.001 | -0.001 | 19.690 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLU | -1 | -0.836 | -0.887 | 21.341 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | PRO | 0 | -0.031 | -0.021 | 24.496 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | LYS | 1 | 0.820 | 0.905 | 26.683 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | LYS | 1 | 0.985 | 0.979 | 30.199 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | VAL | 0 | 0.017 | -0.002 | 32.286 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ASN | 0 | 0.008 | 0.031 | 34.750 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ILE | 0 | 0.083 | 0.040 | 33.619 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | GLU | -1 | -0.770 | -0.872 | 37.646 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ASN | 0 | -0.074 | -0.035 | 40.980 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | VAL | 0 | 0.037 | 0.010 | 37.438 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | LYS | 1 | 0.813 | 0.881 | 40.490 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | HIS | 0 | -0.041 | -0.003 | 41.943 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.074 | -0.033 | 43.491 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | LEU | 0 | -0.045 | -0.005 | 40.084 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | THR | 0 | 0.024 | 0.014 | 44.569 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | LYS | 1 | 0.871 | 0.935 | 42.793 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | LEU | 0 | -0.003 | 0.009 | 41.594 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | HIS | 0 | -0.016 | -0.029 | 44.202 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | HIS | 0 | -0.003 | -0.005 | 45.383 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ILE | 0 | -0.010 | -0.004 | 38.662 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ASP | -1 | -0.894 | -0.925 | 40.349 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 137 | GLY | 0 | -0.018 | -0.023 | 38.439 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 138 | PRO | 0 | -0.035 | -0.022 | 33.696 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 139 | GLU | -1 | -0.934 | -0.945 | 35.653 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 140 | TRP | 0 | -0.007 | -0.014 | 29.404 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 141 | GLY | 0 | 0.017 | 0.007 | 32.375 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 142 | GLU | -1 | -0.847 | -0.962 | 32.658 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 143 | LEU | 0 | -0.069 | -0.017 | 25.295 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 144 | PHE | 0 | -0.001 | -0.005 | 25.657 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 145 | LYS | 1 | 0.815 | 0.930 | 30.109 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 146 | THR | 0 | 0.007 | 0.017 | 28.356 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 147 | ILE | 0 | -0.005 | 0.002 | 31.799 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 148 | THR | 0 | 0.011 | -0.005 | 34.363 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 149 | HIS | 0 | -0.076 | -0.040 | 36.725 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 150 | LEU | 0 | 0.073 | 0.041 | 36.497 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 151 | TYR | 0 | -0.009 | -0.012 | 39.255 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 152 | ARG | 1 | 0.839 | 0.906 | 40.127 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 153 | ASP | -1 | -0.702 | -0.819 | 42.067 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 154 | HIS | 0 | 0.086 | 0.036 | 42.844 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 155 | LYS | 1 | 0.804 | 0.882 | 41.080 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 156 | SER | 0 | -0.040 | -0.040 | 38.178 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 157 | ILE | 0 | -0.017 | -0.006 | 35.770 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 158 | LEU | 0 | -0.027 | 0.003 | 34.965 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 159 | ALA | 0 | 0.013 | -0.002 | 33.278 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 160 | LYS | 1 | 0.742 | 0.863 | 33.497 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 161 | ILE | 0 | 0.017 | -0.007 | 27.402 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 162 | ARG | 1 | 0.907 | 0.931 | 30.372 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 163 | LEU | 0 | -0.001 | -0.002 | 23.861 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 164 | PRO | 0 | -0.015 | -0.001 | 25.266 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 165 | GLN | 0 | 0.005 | -0.025 | 24.439 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 166 | SER | 0 | -0.043 | -0.030 | 24.536 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 167 | GLY | 0 | 0.039 | 0.025 | 25.253 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 168 | LEU | 0 | 0.016 | 0.018 | 24.806 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 169 | ALA | 0 | 0.027 | 0.012 | 21.766 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 170 | ASN | 0 | -0.051 | -0.043 | 20.917 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 171 | GLY | 0 | 0.019 | 0.009 | 17.935 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 172 | HIS | 1 | 0.766 | 0.863 | 16.495 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 173 | HIS | 0 | -0.010 | 0.002 | 14.067 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 174 | TYR | 0 | -0.025 | -0.055 | 14.007 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 175 | THR | 0 | -0.078 | -0.054 | 12.097 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 176 | VAL | 0 | 0.027 | 0.008 | 14.775 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 177 | SER | 0 | 0.029 | 0.029 | 17.524 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 178 | PRO | 0 | 0.097 | 0.053 | 18.892 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 179 | LEU | 0 | -0.005 | -0.021 | 21.493 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 180 | MET | 0 | -0.004 | 0.028 | 22.402 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 181 | THR | 0 | -0.013 | -0.025 | 22.169 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 182 | ASN | 0 | 0.028 | 0.005 | 24.464 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 183 | SER | 0 | 0.007 | 0.003 | 26.988 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 184 | ALA | 0 | -0.014 | -0.007 | 27.689 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 185 | TYR | 0 | 0.021 | 0.007 | 28.961 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 186 | LEU | 0 | 0.029 | 0.019 | 30.768 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 187 | ALA | 0 | 0.017 | 0.005 | 32.641 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 188 | ILE | 0 | -0.016 | -0.011 | 31.193 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 189 | LEU | 0 | -0.004 | 0.002 | 34.760 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 190 | SER | 0 | 0.009 | 0.001 | 37.079 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 191 | PHE | 0 | -0.068 | -0.029 | 37.785 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 192 | LEU | 0 | -0.017 | -0.026 | 37.278 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 193 | GLU | -1 | -0.826 | -0.873 | 40.868 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 194 | GLN | 0 | -0.090 | -0.036 | 42.485 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 195 | PHE | 0 | -0.080 | -0.037 | 41.934 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 196 | ASP | -1 | -0.885 | -0.933 | 46.340 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 197 | MET | 0 | -0.084 | -0.042 | 42.673 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 198 | THR | 0 | -0.004 | 0.009 | 44.780 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 199 | GLY | 0 | 0.015 | -0.009 | 43.303 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 200 | GLY | 0 | -0.036 | -0.006 | 39.200 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 201 | PHE | 0 | 0.053 | 0.013 | 35.832 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 202 | LEU | 0 | 0.006 | -0.005 | 31.002 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 203 | PRO | 0 | -0.029 | -0.001 | 28.000 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 204 | PHE | 0 | -0.002 | 0.000 | 28.806 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 205 | GLY | 0 | 0.034 | 0.011 | 24.959 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 206 | ILE | 0 | -0.067 | -0.029 | 22.830 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 207 | ASN | 0 | -0.080 | -0.047 | 23.494 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 208 | ASP | -1 | -0.838 | -0.915 | 22.171 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 209 | ILE | 0 | 0.000 | 0.006 | 19.153 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 210 | GLN | 0 | -0.014 | 0.001 | 19.558 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 211 | PHE | 0 | 0.038 | 0.005 | 12.958 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 212 | THR | 0 | 0.040 | 0.006 | 16.160 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 213 | LYS | 1 | 0.889 | 0.947 | 9.690 | 0.594 | 0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 214 | GLN | 0 | -0.042 | -0.008 | 14.435 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 215 | THR | 0 | 0.019 | 0.016 | 16.627 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 216 | ILE | 0 | -0.027 | -0.003 | 18.524 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 217 | LYS | 1 | 0.956 | 0.966 | 21.990 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 218 | GLY | 0 | -0.048 | -0.016 | 24.105 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 219 | ASP | -1 | -0.769 | -0.859 | 27.855 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 220 | CYS | 0 | -0.060 | -0.018 | 27.518 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 221 | TRP | 0 | 0.015 | -0.009 | 29.815 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 222 | LEU | 0 | 0.003 | 0.008 | 27.813 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 223 | LEU | 0 | -0.003 | 0.003 | 31.056 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 224 | ILE | 0 | -0.019 | -0.007 | 31.500 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 225 | THR | 0 | 0.002 | -0.003 | 33.623 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 226 | LEU | 0 | -0.018 | 0.004 | 34.723 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 227 | VAL | 0 | -0.031 | -0.015 | 33.167 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 228 | LYS | 1 | 0.916 | 0.955 | 32.211 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 229 | ASN | 0 | 0.060 | 0.032 | 37.353 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 230 | THR | 0 | 0.008 | 0.004 | 38.050 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 231 | GLY | 0 | -0.012 | -0.004 | 38.455 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 232 | ASP | -1 | -0.907 | -0.945 | 38.601 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 233 | MET | 0 | -0.084 | -0.029 | 32.409 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 234 | LEU | 0 | 0.017 | 0.008 | 35.461 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 235 | LEU | 0 | -0.044 | -0.028 | 31.173 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 236 | PHE | 0 | 0.029 | -0.001 | 31.815 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 237 | ASP | -1 | -0.849 | -0.917 | 29.973 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 238 | VAL | 0 | -0.022 | -0.021 | 27.689 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 239 | ASP | -1 | -0.810 | -0.886 | 27.533 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 240 | VAL | 0 | 0.014 | 0.003 | 24.822 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 241 | ILE | 0 | -0.045 | -0.023 | 27.087 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 242 | ASN | 0 | 0.035 | 0.004 | 27.093 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 243 | GLU | -1 | -0.807 | -0.904 | 29.055 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 244 | SER | 0 | -0.050 | -0.030 | 30.244 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 245 | SER | 0 | -0.045 | -0.043 | 32.490 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 246 | GLU | -1 | -0.817 | -0.882 | 27.635 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 247 | THR | 0 | -0.039 | -0.006 | 26.740 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 248 | VAL | 0 | 0.008 | -0.015 | 23.011 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 249 | LEU | 0 | -0.011 | 0.003 | 20.058 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 250 | HIS | 1 | 0.781 | 0.887 | 22.662 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 251 | TYR | 0 | 0.047 | 0.025 | 22.195 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 252 | SER | 0 | -0.001 | 0.009 | 25.195 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 253 | GLY | 0 | 0.044 | 0.006 | 26.752 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 254 | TYR | 0 | 0.007 | -0.006 | 26.104 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 255 | SER | 0 | -0.033 | -0.021 | 28.473 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 256 | LEU | 0 | 0.016 | 0.008 | 30.080 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 257 | LYS | 1 | 0.983 | 0.992 | 32.910 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |