![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 85NKY
Calculation Name: 4AEZ-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4AEZ
Chain ID: B
UniProt ID: O14417
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 | OptAll |
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 | 180 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2067153.168987 |
---|---|
FMO2-HF: Nuclear repulsion | 1993394.249478 |
FMO2-HF: Total energy | -73758.919509 |
FMO2-MP2: Total energy | -73973.497066 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F026186/ligand_interaction/ligand_F026186.png)
Ligand Interaction
![ligand interaction](./Kdata/F026186/ligand_interaction/ligand_interaction_F026186.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(B:13:LYS)
Summations of interaction energy for
fragment #1(B:13:LYS)
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. |
-4.272 | -2.648 | 13.3 | -6.923 | -8.001 | -0.01 |
Interaction energy analysis for fragmet #1(B:13:LYS)
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 | B | 15 | SER | 0 | 0.022 | 0.004 | 3.663 | 4.184 | 5.789 | 0.005 | -0.655 | -0.954 | 0.002 |
4 | B | 16 | SER | 0 | 0.063 | 0.027 | 1.740 | -2.139 | -5.441 | 10.930 | -4.347 | -3.281 | 0.004 |
5 | B | 17 | LYS | 1 | 0.892 | 0.957 | 3.925 | 26.906 | 27.269 | 0.002 | -0.122 | -0.243 | 0.000 |
6 | B | 18 | LEU | 0 | -0.044 | -0.020 | 6.007 | 2.817 | 2.817 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 19 | VAL | 0 | 0.040 | 0.012 | 7.550 | 1.979 | 1.979 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 20 | SER | 0 | 0.030 | 0.001 | 6.876 | 1.859 | 1.859 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 21 | GLU | -1 | -0.830 | -0.883 | 9.473 | -19.206 | -19.206 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 22 | PHE | 0 | 0.040 | 0.020 | 11.633 | 1.234 | 1.234 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 23 | PHE | 0 | 0.056 | 0.015 | 10.442 | 0.917 | 0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 24 | GLU | -1 | -0.784 | -0.849 | 13.659 | -15.046 | -15.046 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 25 | TYR | 0 | 0.003 | -0.013 | 15.603 | 1.017 | 1.017 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 26 | ALA | 0 | -0.005 | 0.019 | 17.039 | 0.755 | 0.755 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 27 | VAL | 0 | 0.025 | 0.010 | 17.507 | 0.602 | 0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 28 | ASN | 0 | -0.013 | -0.021 | 19.042 | 0.954 | 0.954 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 29 | SER | 0 | -0.024 | -0.020 | 21.344 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 30 | ILE | 0 | 0.003 | 0.009 | 21.276 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 31 | LEU | 0 | -0.011 | -0.008 | 23.094 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 32 | PHE | 0 | -0.011 | 0.007 | 25.960 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 33 | GLN | 0 | -0.045 | -0.045 | 26.196 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 34 | ARG | 1 | 0.747 | 0.837 | 27.626 | 9.151 | 9.151 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 35 | GLY | 0 | 0.024 | 0.025 | 30.114 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 36 | ILE | 0 | -0.065 | -0.031 | 27.615 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 37 | TYR | 0 | -0.001 | -0.001 | 26.702 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 38 | PRO | 0 | 0.045 | 0.025 | 30.889 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 39 | ALA | 0 | -0.001 | -0.013 | 31.629 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 40 | GLU | -1 | -0.953 | -0.977 | 31.641 | -8.057 | -8.057 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 41 | ASP | -1 | -0.823 | -0.901 | 29.335 | -8.967 | -8.967 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 42 | PHE | 0 | -0.049 | -0.033 | 24.994 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 43 | LYS | 1 | 0.953 | 0.993 | 25.261 | 11.451 | 11.451 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 44 | VAL | 0 | 0.018 | 0.006 | 26.354 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 45 | VAL | 0 | -0.049 | -0.024 | 21.720 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 46 | ARG | 1 | 0.847 | 0.921 | 23.982 | 11.494 | 11.494 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 47 | LYS | 1 | 0.865 | 0.931 | 14.239 | 17.642 | 17.642 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 48 | TYR | 0 | 0.065 | 0.011 | 14.077 | 0.729 | 0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 49 | GLY | 0 | 0.012 | 0.016 | 19.681 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 50 | LEU | 0 | -0.010 | -0.001 | 22.432 | 0.665 | 0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 51 | ASN | 0 | 0.012 | 0.001 | 24.408 | -0.509 | -0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 52 | MET | 0 | 0.008 | 0.029 | 20.224 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 53 | LEU | 0 | 0.042 | 0.023 | 23.867 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 54 | VAL | 0 | -0.044 | -0.030 | 20.650 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 55 | SER | 0 | 0.028 | 0.010 | 23.193 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 56 | VAL | 0 | -0.070 | -0.064 | 24.247 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 57 | ASP | -1 | -0.773 | -0.876 | 26.884 | -9.625 | -9.625 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 58 | GLU | -1 | -0.829 | -0.903 | 25.202 | -11.391 | -11.391 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 59 | GLU | -1 | -0.945 | -0.942 | 24.859 | -9.705 | -9.705 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 60 | VAL | 0 | 0.028 | 0.009 | 23.599 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 61 | LYS | 1 | 0.787 | 0.874 | 21.396 | 10.770 | 10.770 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 62 | THR | 0 | -0.034 | -0.032 | 20.100 | -0.805 | -0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 63 | TYR | 0 | -0.015 | 0.000 | 20.097 | -0.556 | -0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 64 | ILE | 0 | 0.009 | 0.000 | 17.236 | -0.515 | -0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 65 | ARG | 1 | 0.802 | 0.859 | 15.872 | 14.162 | 14.162 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 66 | LYS | 1 | 0.856 | 0.918 | 15.178 | 10.971 | 10.971 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 67 | ILE | 0 | 0.046 | 0.040 | 15.330 | -0.790 | -0.790 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 68 | VAL | 0 | 0.016 | 0.004 | 11.663 | -0.959 | -0.959 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 69 | SER | 0 | -0.066 | -0.034 | 10.755 | -1.578 | -1.578 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 70 | GLN | 0 | 0.016 | 0.010 | 10.390 | -1.568 | -1.568 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 71 | LEU | 0 | 0.032 | 0.021 | 10.430 | -0.859 | -0.859 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 72 | HIS | 0 | 0.011 | 0.003 | 3.888 | -1.131 | -0.904 | -0.001 | -0.028 | -0.198 | 0.000 |
61 | B | 73 | LYS | 1 | 0.858 | 0.915 | 5.530 | 16.344 | 16.344 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 74 | TRP | 0 | 0.017 | 0.003 | 7.321 | -1.353 | -1.353 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 75 | MET | 0 | -0.039 | -0.006 | 5.266 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 76 | PHE | 0 | -0.074 | -0.039 | 2.350 | -7.816 | -5.413 | 2.364 | -1.755 | -3.012 | -0.016 |
65 | B | 77 | ALA | 0 | -0.045 | -0.026 | 3.788 | -1.952 | -1.828 | 0.002 | -0.007 | -0.119 | 0.000 |
66 | B | 78 | LYS | 1 | 0.872 | 0.928 | 5.793 | 32.629 | 32.629 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 79 | LYS | 1 | 0.824 | 0.898 | 8.114 | 19.032 | 19.032 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 80 | ILE | 0 | -0.023 | -0.005 | 9.413 | 1.129 | 1.129 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 81 | GLN | 0 | -0.021 | -0.021 | 11.656 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 82 | LYS | 1 | 0.817 | 0.899 | 14.499 | 13.604 | 13.604 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 83 | LEU | 0 | -0.002 | 0.011 | 14.249 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 84 | ILE | 0 | -0.034 | -0.010 | 16.471 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 85 | LEU | 0 | -0.028 | -0.009 | 20.121 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 86 | VAL | 0 | -0.003 | 0.004 | 22.061 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 87 | ILE | 0 | 0.005 | -0.004 | 25.736 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 88 | THR | 0 | -0.005 | -0.022 | 28.673 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 89 | SER | 0 | 0.021 | -0.023 | 31.767 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 90 | LYS | 1 | 0.889 | 0.929 | 33.597 | 8.031 | 8.031 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 91 | CYS | 0 | -0.062 | -0.010 | 36.371 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 92 | SER | 0 | 0.005 | -0.018 | 38.736 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 93 | GLY | 0 | -0.028 | -0.003 | 35.936 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 94 | GLU | -1 | -0.788 | -0.855 | 34.953 | -7.697 | -7.697 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 95 | ASP | -1 | -0.808 | -0.870 | 30.273 | -9.023 | -9.023 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 96 | LEU | 0 | 0.076 | 0.035 | 32.142 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 97 | GLU | -1 | -0.740 | -0.850 | 28.191 | -9.213 | -9.213 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 98 | ARG | 1 | 0.787 | 0.879 | 23.743 | 10.382 | 10.382 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 99 | TRP | 0 | 0.023 | -0.006 | 22.265 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 100 | GLN | 0 | 0.005 | -0.001 | 20.318 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 101 | PHE | 0 | -0.017 | -0.018 | 15.940 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 102 | ASN | 0 | -0.022 | -0.009 | 16.572 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 103 | VAL | 0 | -0.012 | -0.030 | 10.302 | -0.680 | -0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 104 | GLU | -1 | -0.837 | -0.918 | 13.011 | -15.105 | -15.105 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 105 | MET | 0 | -0.029 | -0.021 | 9.363 | -1.988 | -1.988 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 106 | VAL | 0 | -0.058 | -0.022 | 11.775 | 1.071 | 1.071 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 107 | ASP | -1 | -0.951 | -0.963 | 13.521 | -17.312 | -17.312 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 117 | ASN | 0 | 0.032 | -0.013 | 10.273 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 118 | LYS | 1 | 0.772 | 0.864 | 11.277 | 23.670 | 23.670 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 119 | GLU | -1 | -0.894 | -0.946 | 13.003 | -15.577 | -15.577 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 120 | ASP | -1 | -0.771 | -0.860 | 11.793 | -21.413 | -21.413 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 121 | GLU | -1 | -0.837 | -0.898 | 10.266 | -26.272 | -26.272 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 122 | LEU | 0 | 0.003 | -0.003 | 12.740 | 0.910 | 0.910 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 123 | ARG | 1 | 0.770 | 0.856 | 13.390 | 20.553 | 20.553 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 124 | VAL | 0 | 0.032 | 0.014 | 11.810 | 0.699 | 0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 125 | GLN | 0 | -0.039 | -0.021 | 13.918 | 1.465 | 1.465 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 126 | LYS | 1 | 0.887 | 0.934 | 17.055 | 13.576 | 13.576 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 127 | GLU | -1 | -0.800 | -0.885 | 16.445 | -16.567 | -16.567 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 128 | ILE | 0 | 0.001 | 0.008 | 13.344 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 129 | GLN | 0 | -0.031 | -0.011 | 17.930 | 1.014 | 1.014 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 130 | ALA | 0 | -0.015 | -0.014 | 21.348 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 131 | LEU | 0 | -0.021 | 0.002 | 17.612 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 132 | ILE | 0 | 0.041 | 0.004 | 18.517 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 133 | ALA | 0 | -0.017 | 0.004 | 21.987 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 134 | GLN | 0 | 0.016 | -0.005 | 24.577 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 135 | ILE | 0 | 0.018 | 0.010 | 20.293 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 136 | THR | 0 | -0.006 | 0.007 | 24.786 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 137 | ALA | 0 | -0.021 | -0.010 | 27.318 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 138 | THR | 0 | -0.009 | -0.004 | 27.137 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 139 | VAL | 0 | 0.004 | 0.011 | 29.991 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 140 | THR | 0 | -0.091 | -0.059 | 32.515 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 141 | PHE | 0 | -0.018 | -0.012 | 29.569 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 142 | LEU | 0 | -0.038 | 0.000 | 28.854 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 143 | PRO | 0 | 0.020 | 0.024 | 33.592 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 144 | GLN | 0 | -0.011 | -0.013 | 35.018 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 145 | LEU | 0 | -0.019 | -0.014 | 31.539 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 146 | GLU | -1 | -0.932 | -0.961 | 36.161 | -6.767 | -6.767 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 147 | GLU | -1 | -0.811 | -0.853 | 38.041 | -6.948 | -6.948 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 148 | GLN | 0 | -0.018 | -0.013 | 33.407 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 149 | CYS | 0 | -0.020 | 0.005 | 31.818 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 150 | THR | 0 | -0.018 | -0.011 | 29.558 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 151 | PHE | 0 | 0.027 | 0.007 | 21.819 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 152 | ASN | 0 | -0.019 | 0.002 | 24.507 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 153 | VAL | 0 | 0.005 | -0.003 | 18.855 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 154 | LEU | 0 | 0.020 | 0.019 | 20.231 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 155 | VAL | 0 | -0.006 | -0.013 | 14.694 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 156 | TYR | 0 | -0.003 | 0.013 | 17.070 | 0.644 | 0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 157 | ALA | 0 | 0.042 | 0.006 | 14.789 | -0.794 | -0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 158 | ASP | -1 | -0.786 | -0.849 | 13.998 | -15.807 | -15.807 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 159 | LYS | 1 | 0.929 | 0.957 | 16.822 | 11.419 | 11.419 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 160 | ASP | -1 | -0.827 | -0.885 | 15.115 | -15.987 | -15.987 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 161 | SER | 0 | -0.042 | -0.046 | 14.466 | -1.034 | -1.034 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 162 | GLU | -1 | -0.899 | -0.944 | 13.837 | -14.389 | -14.389 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 163 | VAL | 0 | -0.012 | -0.008 | 15.095 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 164 | PRO | 0 | -0.046 | -0.022 | 15.662 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 165 | THR | 0 | 0.031 | -0.003 | 18.527 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 166 | ASP | -1 | -0.885 | -0.912 | 19.558 | -11.564 | -11.564 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 167 | TRP | 0 | -0.021 | -0.018 | 15.822 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 168 | VAL | 0 | 0.004 | 0.006 | 20.722 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 169 | ASP | -1 | -0.929 | -0.956 | 23.119 | -10.813 | -10.813 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 170 | SER | 0 | -0.023 | -0.030 | 24.535 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 171 | ASP | -1 | -0.861 | -0.918 | 25.740 | -9.260 | -9.260 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 172 | PRO | 0 | -0.012 | -0.005 | 24.783 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 173 | ARG | 1 | 0.847 | 0.884 | 25.753 | 9.062 | 9.062 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 174 | ILE | 0 | -0.026 | -0.011 | 27.320 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 175 | LEU | 0 | -0.061 | -0.017 | 29.153 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 176 | ARG | 1 | 0.839 | 0.914 | 31.752 | 8.096 | 8.096 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 177 | ASP | -1 | -0.906 | -0.975 | 35.292 | -7.273 | -7.273 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 178 | ALA | 0 | -0.025 | -0.016 | 32.932 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 179 | GLU | -1 | -0.892 | -0.921 | 34.140 | -7.822 | -7.822 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 180 | GLN | 0 | -0.033 | -0.039 | 28.965 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 181 | VAL | 0 | -0.017 | 0.004 | 28.042 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 182 | GLN | 0 | -0.035 | -0.016 | 21.896 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 183 | LEU | 0 | -0.020 | -0.007 | 22.898 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 184 | ARG | 1 | 0.937 | 0.959 | 21.997 | 11.279 | 11.279 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 185 | SER | 0 | 0.029 | 0.009 | 17.942 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 186 | PHE | 0 | -0.052 | -0.031 | 11.399 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 187 | SER | 0 | 0.028 | 0.019 | 13.401 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 188 | THR | 0 | -0.008 | -0.018 | 7.919 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 189 | SER | 0 | 0.000 | -0.007 | 7.269 | 0.963 | 0.963 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 190 | MET | 0 | -0.058 | -0.024 | 4.728 | -1.283 | -1.143 | -0.001 | -0.004 | -0.135 | 0.000 |
170 | B | 191 | HIS | 0 | 0.075 | 0.047 | 4.957 | 0.189 | 0.253 | -0.001 | -0.005 | -0.059 | 0.000 |
171 | B | 192 | LYS | 1 | 0.903 | 0.943 | 10.084 | 15.228 | 15.228 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 193 | ILE | 0 | -0.004 | 0.016 | 10.431 | 0.655 | 0.655 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 194 | ASP | -1 | -0.794 | -0.875 | 14.319 | -13.350 | -13.350 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 195 | CYS | 0 | -0.050 | -0.003 | 17.783 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 196 | GLN | 0 | 0.034 | 0.016 | 20.289 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 197 | VAL | 0 | 0.028 | 0.015 | 23.366 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 198 | ALA | 0 | 0.014 | 0.014 | 26.133 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 199 | TYR | 0 | 0.032 | -0.010 | 29.148 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 200 | ARG | 1 | 0.808 | 0.895 | 32.137 | 7.629 | 7.629 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 201 | VAL | 0 | 0.002 | 0.015 | 35.609 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |