FMODB ID: 436NN
Calculation Name: 1TXJ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1TXJ
Chain ID: A
UniProt ID: P84152
Base Structure: X-ray
Registration Date: 2023-03-13
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 | 157 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1647274.808572 |
---|---|
FMO2-HF: Nuclear repulsion | 1582497.514933 |
FMO2-HF: Total energy | -64777.293639 |
FMO2-MP2: Total energy | -64965.386485 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-11.817 | -10.101 | 16.233 | -7.188 | -10.76 | -0.019 |
Interaction energy analysis for fragmet #1(A:1:MET)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 3 | VAL | 0 | 0.003 | -0.006 | 3.061 | -3.133 | 0.761 | 0.381 | -1.863 | -2.413 | -0.013 |
4 | A | 4 | TYR | 0 | -0.043 | -0.048 | 5.015 | 0.217 | 0.298 | -0.001 | -0.005 | -0.074 | 0.000 |
5 | A | 5 | LYS | 1 | 0.861 | 0.930 | 8.726 | 0.837 | 0.837 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | ASP | -1 | -0.710 | -0.857 | 11.620 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | VAL | 0 | -0.069 | -0.040 | 15.349 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.077 | -0.043 | 17.578 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | THR | 0 | -0.003 | -0.031 | 17.196 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ASN | 0 | -0.047 | 0.001 | 14.428 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ASP | -1 | -0.755 | -0.823 | 13.102 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLU | -1 | -0.874 | -0.957 | 7.493 | -1.651 | -1.651 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.007 | 0.001 | 10.038 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | CYS | 0 | -0.021 | 0.016 | 8.529 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | SER | 0 | 0.048 | -0.002 | 3.057 | -1.851 | -1.004 | 0.307 | -0.412 | -0.741 | 0.001 |
16 | A | 16 | ASP | -1 | -0.802 | -0.888 | 3.336 | 2.224 | 3.139 | 0.657 | -0.397 | -1.175 | -0.002 |
17 | A | 17 | SER | 0 | -0.087 | -0.065 | 2.284 | -4.279 | -9.668 | 14.502 | -4.539 | -4.573 | -0.005 |
18 | A | 18 | TYR | 0 | -0.032 | -0.005 | 3.710 | -1.176 | -1.372 | 0.082 | 0.408 | -0.295 | 0.001 |
19 | A | 19 | ASN | 0 | -0.024 | -0.013 | 7.345 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | GLN | 0 | 0.057 | 0.036 | 9.075 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | GLU | -1 | -0.877 | -0.931 | 11.677 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ASP | -1 | -0.816 | -0.906 | 15.285 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | PRO | 0 | -0.022 | 0.012 | 18.565 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | PHE | 0 | 0.025 | -0.023 | 20.000 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLY | 0 | -0.049 | -0.017 | 21.449 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | ILE | 0 | -0.049 | -0.019 | 22.648 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ALA | 0 | 0.073 | 0.028 | 21.842 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASP | -1 | -0.887 | -0.947 | 22.767 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | PHE | 0 | -0.031 | -0.021 | 22.745 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ARG | 1 | 0.849 | 0.912 | 13.548 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | GLU | -1 | -0.909 | -0.938 | 18.656 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ILE | 0 | -0.035 | -0.007 | 20.261 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ALA | 0 | -0.021 | -0.008 | 18.030 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | PHE | 0 | 0.007 | 0.007 | 11.412 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | GLU | -1 | -0.712 | -0.802 | 15.630 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | 0.014 | 0.010 | 10.151 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | LYS | 1 | 0.816 | 0.911 | 13.443 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | SER | 0 | -0.013 | -0.008 | 12.973 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ASN | 0 | -0.036 | -0.034 | 12.664 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | LYS | 1 | 0.919 | 0.955 | 15.951 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ARG | 1 | 0.868 | 0.933 | 9.831 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ILE | 0 | -0.030 | -0.030 | 16.694 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | LYS | 1 | 0.807 | 0.895 | 18.185 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | GLY | 0 | 0.044 | 0.050 | 16.451 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ASN | 0 | -0.089 | -0.040 | 16.893 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 60 | GLY | 0 | 0.050 | 0.024 | 29.628 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 61 | MET | 0 | -0.064 | -0.051 | 30.561 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 62 | GLY | 0 | 0.039 | 0.034 | 27.414 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 63 | ALA | 0 | 0.006 | -0.013 | 27.203 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 64 | ASP | -1 | -0.917 | -0.945 | 26.550 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 65 | VAL | 0 | -0.045 | -0.032 | 23.916 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 66 | GLU | -1 | -0.829 | -0.905 | 20.903 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 67 | GLN | 0 | -0.003 | 0.000 | 21.347 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 68 | VAL | 0 | 0.036 | 0.027 | 16.859 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 69 | ILE | 0 | 0.016 | 0.003 | 16.181 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 70 | ASP | -1 | -0.786 | -0.896 | 11.998 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 71 | ILE | 0 | 0.031 | 0.008 | 11.035 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 72 | VAL | 0 | -0.016 | -0.005 | 12.485 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 73 | ASP | -1 | -0.801 | -0.898 | 13.944 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 74 | SER | 0 | -0.100 | -0.048 | 8.126 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 75 | PHE | 0 | -0.030 | -0.007 | 6.476 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 76 | GLN | 0 | -0.041 | -0.015 | 11.540 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 77 | LEU | 0 | -0.028 | 0.005 | 13.532 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 78 | THR | 0 | -0.005 | 0.000 | 16.578 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 79 | SER | 0 | -0.004 | -0.005 | 20.378 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 80 | THR | 0 | -0.030 | -0.023 | 22.642 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 81 | SER | 0 | -0.021 | -0.011 | 25.497 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 82 | LEU | 0 | 0.012 | 0.012 | 28.608 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 83 | SER | 0 | -0.020 | -0.051 | 30.812 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 84 | LYS | 1 | 0.852 | 0.926 | 32.777 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 85 | LYS | 1 | 0.886 | 0.945 | 33.822 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 86 | GLU | -1 | -0.796 | -0.854 | 32.891 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 87 | TYR | 0 | 0.072 | 0.027 | 25.420 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 88 | SER | 0 | -0.041 | -0.040 | 30.386 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 89 | VAL | 0 | -0.058 | -0.030 | 32.863 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 90 | TYR | 0 | -0.001 | -0.009 | 23.067 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 91 | ILE | 0 | 0.024 | 0.019 | 25.138 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 92 | LYS | 1 | 0.847 | 0.939 | 28.295 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 93 | ASN | 0 | 0.002 | -0.015 | 29.767 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 94 | TYR | 0 | 0.050 | 0.033 | 19.493 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 95 | MET | 0 | -0.002 | -0.003 | 25.682 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 96 | GLN | 0 | -0.004 | -0.007 | 27.305 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 97 | LYS | 1 | 0.767 | 0.876 | 24.080 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 98 | ILE | 0 | 0.006 | 0.022 | 20.887 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 99 | LEU | 0 | -0.047 | -0.022 | 24.487 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 100 | LYS | 1 | 1.040 | 1.024 | 27.313 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 101 | TYR | 0 | 0.018 | 0.005 | 18.314 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 102 | LEU | 0 | -0.042 | -0.020 | 21.571 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 103 | GLU | -1 | -0.945 | -0.990 | 24.625 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 104 | GLU | -1 | -1.003 | -0.992 | 26.143 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 105 | LYS | 1 | 0.872 | 0.931 | 21.722 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 106 | LYS | 1 | 0.815 | 0.923 | 16.950 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 107 | PRO | 0 | 0.060 | 0.024 | 23.125 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 108 | ASP | -1 | -0.922 | -0.969 | 22.710 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 109 | ARG | 1 | 0.772 | 0.833 | 20.824 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 110 | VAL | 0 | -0.002 | 0.020 | 24.392 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 111 | ASP | -1 | -0.831 | -0.922 | 27.372 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 112 | VAL | 0 | -0.004 | 0.014 | 24.299 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 113 | PHE | 0 | 0.048 | 0.025 | 22.885 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 114 | LYS | 1 | 0.874 | 0.931 | 25.758 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 115 | THR | 0 | -0.065 | -0.032 | 29.360 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 116 | LYS | 1 | 0.861 | 0.909 | 25.136 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 117 | ALA | 0 | 0.038 | 0.026 | 26.105 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 118 | GLN | 0 | -0.043 | -0.020 | 27.072 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 119 | PRO | 0 | -0.046 | -0.026 | 28.848 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 120 | LEU | 0 | 0.052 | 0.041 | 22.415 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 121 | ILE | 0 | 0.038 | 0.005 | 25.117 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 122 | LYS | 1 | 0.948 | 0.980 | 28.249 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 123 | HIS | 0 | -0.011 | 0.013 | 26.087 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 124 | ILE | 0 | 0.016 | 0.014 | 23.629 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 125 | LEU | 0 | -0.038 | -0.026 | 27.905 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 126 | THR | 0 | -0.098 | -0.069 | 31.404 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 127 | ASN | 0 | -0.009 | -0.013 | 29.163 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 128 | PHE | 0 | -0.012 | 0.001 | 28.989 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 129 | ASP | -1 | -0.844 | -0.935 | 29.511 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 130 | ASP | -1 | -0.924 | -0.941 | 28.590 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 131 | PHE | 0 | -0.112 | -0.050 | 23.251 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 132 | GLU | -1 | -0.841 | -0.881 | 23.073 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 133 | PHE | 0 | -0.026 | -0.032 | 22.445 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 134 | TYR | 0 | -0.040 | -0.047 | 18.350 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 135 | MET | 0 | -0.024 | 0.003 | 19.473 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 136 | GLY | 0 | 0.054 | 0.026 | 15.955 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 137 | GLU | -1 | -0.867 | -0.928 | 15.695 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 138 | SER | 0 | -0.030 | -0.054 | 17.438 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 139 | LEU | 0 | -0.097 | -0.044 | 19.911 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 140 | ASP | -1 | -0.844 | -0.924 | 21.589 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 141 | MET | 0 | -0.034 | -0.031 | 22.967 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 142 | ASP | -1 | -0.892 | -0.929 | 25.339 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 143 | ALA | 0 | -0.007 | 0.014 | 20.017 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 144 | GLY | 0 | -0.006 | -0.002 | 18.824 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 145 | LEU | 0 | -0.054 | -0.014 | 18.711 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 146 | THR | 0 | -0.034 | -0.006 | 15.381 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 147 | TYR | 0 | 0.013 | 0.007 | 18.220 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 148 | SER | 0 | 0.011 | 0.009 | 18.946 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 149 | TYR | 0 | 0.009 | -0.028 | 20.409 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 150 | TYR | 0 | 0.016 | -0.009 | 21.808 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 151 | LYS | 1 | 0.857 | 0.925 | 20.406 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 152 | GLY | 0 | -0.005 | -0.004 | 24.230 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 153 | GLU | -1 | -0.932 | -0.970 | 26.746 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 154 | GLU | -1 | -0.851 | -0.878 | 20.288 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 155 | VAL | 0 | -0.018 | -0.016 | 22.630 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 156 | THR | 0 | -0.093 | -0.071 | 18.118 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 157 | PRO | 0 | 0.055 | 0.051 | 19.153 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 158 | ARG | 1 | 0.702 | 0.823 | 17.052 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 159 | PHE | 0 | 0.038 | 0.017 | 14.659 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 160 | VAL | 0 | -0.028 | -0.032 | 15.721 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 161 | TYR | 0 | 0.013 | -0.014 | 12.088 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 162 | ILE | 0 | 0.022 | 0.001 | 16.620 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 163 | SER | 0 | 0.039 | 0.008 | 15.496 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 164 | ASP | -1 | -0.764 | -0.861 | 16.266 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 165 | GLY | 0 | -0.020 | -0.016 | 18.588 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 166 | LEU | 0 | -0.011 | 0.001 | 12.206 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 167 | TYR | 0 | -0.090 | -0.062 | 12.348 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 168 | GLU | -1 | -0.836 | -0.922 | 9.154 | 0.905 | 0.905 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 169 | GLU | -1 | -0.866 | -0.920 | 7.904 | -0.865 | -0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 170 | LYS | 1 | 0.942 | 0.962 | 4.116 | -1.919 | -1.686 | 0.000 | -0.068 | -0.165 | 0.000 |
157 | A | 171 | PHE | 0 | 0.011 | 0.021 | 2.549 | -0.260 | 1.071 | 0.305 | -0.312 | -1.324 | -0.001 |