FMODB ID: K34G3
Calculation Name: 3PLT-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3PLT
Chain ID: A
UniProt ID: Q12230
Base Structure: X-ray
Registration Date: 2023-06-20
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 | 214 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2027115.930931 |
---|---|
FMO2-HF: Nuclear repulsion | 1943354.06438 |
FMO2-HF: Total energy | -83761.866551 |
FMO2-MP2: Total energy | -84009.335044 |
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:51:GLY)
Summations of interaction energy for
fragment #1(A:51:GLY)
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. |
-5.176 | -4.1 | 2.884 | -1.409 | -2.551 | 0.003 |
Interaction energy analysis for fragmet #1(A:51:GLY)
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 | 53 | GLU | -1 | -0.833 | -0.932 | 3.816 | 0.576 | 1.416 | 0.003 | -0.301 | -0.542 | 0.001 |
4 | A | 54 | LEU | 0 | -0.050 | -0.019 | 6.309 | 0.627 | 0.627 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 55 | ALA | 0 | 0.017 | 0.030 | 4.220 | 0.229 | 0.298 | -0.001 | -0.008 | -0.060 | 0.000 |
6 | A | 56 | ARG | 1 | 0.941 | 0.970 | 2.421 | -3.375 | -3.208 | 2.882 | -1.100 | -1.949 | 0.002 |
7 | A | 57 | LYS | 1 | 0.999 | 0.991 | 5.583 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 58 | LEU | 0 | 0.097 | 0.081 | 8.976 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 59 | SER | 0 | -0.044 | -0.039 | 6.032 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 60 | GLN | 0 | -0.043 | -0.027 | 8.016 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 61 | LEU | 0 | 0.043 | 0.038 | 9.908 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 62 | VAL | 0 | 0.035 | 0.015 | 10.782 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 63 | LYS | 1 | 0.868 | 0.932 | 10.597 | -0.756 | -0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 64 | THR | 0 | 0.021 | -0.002 | 12.566 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 65 | GLU | -1 | -0.681 | -0.773 | 15.457 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 66 | LYS | 1 | 0.841 | 0.931 | 14.608 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 67 | GLY | 0 | -0.038 | -0.013 | 17.160 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 68 | VAL | 0 | 0.041 | 0.027 | 18.997 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 69 | LEU | 0 | 0.024 | 0.023 | 20.692 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 70 | ARG | 1 | 0.953 | 0.958 | 18.164 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 71 | ALA | 0 | -0.008 | 0.004 | 22.937 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 72 | MET | 0 | -0.029 | -0.011 | 24.356 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 73 | GLU | -1 | -0.885 | -0.941 | 24.362 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 74 | VAL | 0 | -0.027 | -0.001 | 27.168 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 75 | VAL | 0 | -0.031 | -0.005 | 29.528 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 76 | ALA | 0 | 0.009 | 0.013 | 31.079 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 77 | SER | 0 | -0.003 | -0.012 | 32.042 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 78 | GLU | -1 | -0.925 | -0.967 | 33.242 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 79 | ARG | 1 | 0.895 | 0.952 | 34.222 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 80 | ARG | 1 | 0.907 | 0.969 | 33.064 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 81 | GLU | -1 | -0.938 | -0.971 | 38.075 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 82 | ALA | 0 | -0.043 | -0.022 | 39.614 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 83 | ALA | 0 | -0.022 | 0.001 | 41.428 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 84 | LYS | 1 | 0.967 | 0.982 | 40.359 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 85 | GLN | 0 | -0.009 | -0.011 | 41.793 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 86 | LEU | 0 | -0.024 | 0.009 | 45.548 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 87 | SER | 0 | 0.050 | 0.006 | 47.408 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 88 | LEU | 0 | -0.045 | -0.039 | 47.319 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 89 | TRP | 0 | -0.047 | -0.013 | 49.768 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 90 | GLY | 0 | 0.018 | 0.002 | 51.443 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 91 | ALA | 0 | -0.017 | -0.011 | 53.006 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 92 | ASP | -1 | -1.012 | -0.997 | 54.895 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 93 | ASN | 0 | -0.055 | -0.032 | 56.245 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 94 | ASP | -1 | -0.885 | -0.932 | 58.707 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 95 | ASP | -1 | -0.924 | -0.974 | 59.535 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 96 | ASP | -1 | -0.832 | -0.918 | 59.769 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 97 | VAL | 0 | -0.033 | -0.022 | 54.916 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 98 | SER | 0 | -0.023 | -0.010 | 55.087 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 99 | ASP | -1 | -0.758 | -0.856 | 55.097 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 100 | VAL | 0 | -0.012 | -0.013 | 52.581 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 101 | THR | 0 | -0.062 | -0.029 | 49.978 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 102 | ASP | -1 | -0.888 | -0.922 | 49.970 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 103 | LYS | 1 | 0.864 | 0.914 | 49.755 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 104 | LEU | 0 | -0.033 | -0.017 | 47.422 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 105 | GLY | 0 | 0.013 | 0.010 | 45.847 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 106 | VAL | 0 | 0.000 | -0.002 | 44.975 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 107 | LEU | 0 | -0.007 | -0.004 | 44.296 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 108 | ILE | 0 | -0.028 | -0.023 | 40.707 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 109 | TYR | 0 | -0.007 | -0.005 | 40.318 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 110 | GLU | -1 | -0.854 | -0.921 | 39.570 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 111 | LEU | 0 | -0.066 | -0.024 | 37.545 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 112 | GLY | 0 | -0.019 | -0.004 | 35.611 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 113 | GLU | -1 | -0.854 | -0.934 | 34.686 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 114 | LEU | 0 | -0.019 | -0.022 | 34.775 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 115 | GLN | 0 | -0.051 | -0.039 | 29.926 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 116 | ASP | -1 | -0.847 | -0.953 | 30.344 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 117 | GLN | 0 | 0.003 | 0.012 | 30.146 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 118 | PHE | 0 | -0.044 | -0.027 | 26.742 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 119 | ILE | 0 | 0.012 | 0.007 | 25.326 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 120 | ASP | -1 | -0.903 | -0.932 | 25.527 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 121 | LYS | 1 | 0.923 | 0.955 | 25.745 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 122 | TYR | 0 | -0.078 | -0.109 | 21.029 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 123 | ASP | -1 | -0.896 | -0.950 | 20.812 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 124 | GLN | 0 | -0.011 | -0.019 | 20.540 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 125 | TYR | 0 | -0.023 | -0.019 | 19.547 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 126 | ARG | 1 | 0.963 | 0.982 | 14.406 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 127 | VAL | 0 | -0.082 | -0.049 | 16.224 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 128 | THR | 0 | 0.030 | 0.025 | 16.404 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 129 | LEU | 0 | 0.041 | 0.021 | 14.720 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 130 | LYS | 1 | 0.878 | 0.937 | 12.067 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 131 | SER | 0 | -0.092 | -0.054 | 12.233 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 132 | ILE | 0 | 0.055 | 0.027 | 13.368 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 133 | ARG | 1 | 0.934 | 0.951 | 7.264 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 134 | ASN | 0 | -0.055 | -0.029 | 9.327 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 135 | ILE | 0 | 0.009 | 0.021 | 10.688 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 136 | GLU | -1 | -0.867 | -0.936 | 9.751 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 137 | ALA | 0 | -0.077 | -0.034 | 7.241 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 138 | SER | 0 | -0.093 | -0.058 | 8.438 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 139 | VAL | 0 | 0.071 | 0.030 | 11.605 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 140 | GLN | 0 | -0.014 | -0.006 | 7.162 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 141 | PRO | 0 | 0.012 | 0.019 | 9.544 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 142 | SER | 0 | -0.066 | -0.031 | 12.151 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 143 | ARG | 1 | 0.918 | 0.955 | 12.365 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 144 | ASP | -1 | -0.827 | -0.929 | 10.070 | -1.245 | -1.245 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 145 | ARG | 1 | 0.902 | 0.954 | 13.483 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 146 | LYS | 1 | 0.980 | 1.000 | 16.650 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 147 | GLU | -1 | -0.943 | -0.969 | 14.175 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 148 | LYS | 1 | 0.972 | 0.992 | 16.109 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 149 | ILE | 0 | 0.016 | 0.007 | 18.193 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 150 | THR | 0 | -0.027 | -0.018 | 20.561 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 151 | ASP | -1 | -0.886 | -0.950 | 18.253 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 152 | GLU | -1 | -1.006 | -1.008 | 21.436 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 153 | ILE | 0 | -0.013 | -0.002 | 23.580 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 154 | ALA | 0 | -0.027 | 0.000 | 24.080 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 155 | HIS | 0 | -0.044 | -0.021 | 24.398 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 156 | LEU | 0 | 0.009 | -0.001 | 26.346 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 157 | LYS | 1 | 0.862 | 0.897 | 29.217 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 158 | TYR | 0 | -0.073 | -0.018 | 28.498 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 159 | LYS | 1 | 0.897 | 0.935 | 28.471 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 160 | ASP | -1 | -0.901 | -0.948 | 31.806 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 161 | PRO | 0 | -0.004 | 0.005 | 33.777 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 162 | GLN | 0 | 0.001 | 0.000 | 35.239 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 163 | SER | 0 | -0.011 | 0.012 | 32.791 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 164 | THR | 0 | 0.045 | 0.010 | 35.449 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 165 | LYS | 1 | 0.946 | 0.966 | 27.139 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 166 | ILE | 0 | 0.042 | 0.022 | 30.733 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 167 | PRO | 0 | 0.023 | 0.030 | 31.430 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 168 | VAL | 0 | -0.013 | -0.008 | 30.276 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 169 | LEU | 0 | 0.034 | 0.018 | 25.710 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 170 | GLU | -1 | -0.835 | -0.915 | 27.486 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 171 | GLN | 0 | -0.039 | -0.016 | 29.139 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 172 | GLU | -1 | -0.958 | -1.010 | 23.743 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 173 | LEU | 0 | 0.023 | 0.018 | 23.178 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 174 | VAL | 0 | -0.011 | 0.006 | 24.862 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 175 | ARG | 1 | 0.934 | 0.964 | 26.042 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 176 | ALA | 0 | 0.045 | 0.029 | 20.993 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 177 | GLU | -1 | -0.901 | -0.968 | 21.375 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 178 | ALA | 0 | -0.044 | -0.013 | 22.833 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 179 | GLU | -1 | -0.971 | -0.996 | 20.742 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 180 | SER | 0 | -0.017 | 0.000 | 17.409 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 181 | LEU | 0 | 0.015 | 0.008 | 19.531 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 182 | VAL | 0 | -0.002 | 0.011 | 21.792 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 183 | ALA | 0 | -0.012 | -0.003 | 17.416 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 184 | GLU | -1 | -0.858 | -0.930 | 15.964 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 185 | ALA | 0 | -0.018 | -0.011 | 18.577 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 186 | GLN | 0 | -0.033 | -0.034 | 20.034 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 187 | LEU | 0 | 0.031 | 0.025 | 13.833 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 188 | SER | 0 | -0.005 | -0.007 | 17.677 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 189 | ASN | 0 | -0.027 | -0.019 | 19.826 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 190 | ILE | 0 | 0.015 | 0.029 | 17.683 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 191 | THR | 0 | -0.023 | -0.018 | 16.538 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 192 | ARG | 1 | 0.952 | 0.977 | 18.441 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 193 | GLU | -1 | -0.925 | -0.957 | 21.884 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 194 | LYS | 1 | 0.949 | 0.977 | 18.281 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 195 | LEU | 0 | 0.000 | 0.004 | 18.937 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 196 | LYS | 1 | 0.949 | 0.970 | 20.655 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 197 | ALA | 0 | 0.004 | -0.018 | 23.696 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 198 | ALA | 0 | -0.012 | -0.001 | 20.453 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 199 | TYR | 0 | 0.005 | -0.014 | 19.048 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 200 | SER | 0 | -0.030 | 0.003 | 24.090 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 201 | TYR | 0 | 0.011 | 0.022 | 25.420 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 202 | MET | 0 | 0.002 | 0.004 | 23.233 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 203 | PHE | 0 | 0.011 | -0.019 | 25.945 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 204 | ASP | -1 | -0.873 | -0.918 | 28.900 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 205 | SER | 0 | -0.039 | -0.024 | 28.842 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 206 | LEU | 0 | -0.031 | -0.020 | 28.238 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 207 | ARG | 1 | 0.841 | 0.925 | 30.741 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 208 | GLU | -1 | -0.874 | -0.932 | 33.768 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 209 | LEU | 0 | -0.051 | -0.015 | 31.065 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 210 | SER | 0 | -0.035 | -0.033 | 33.271 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 211 | GLU | -1 | -0.880 | -0.946 | 35.857 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 212 | LYS | 1 | 0.975 | 0.991 | 37.888 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 213 | PHE | 0 | -0.023 | -0.015 | 35.192 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 214 | ALA | 0 | -0.047 | -0.020 | 39.378 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 215 | LEU | 0 | -0.009 | 0.007 | 41.762 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 216 | ILE | 0 | 0.054 | 0.033 | 41.000 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 217 | ALA | 0 | -0.031 | -0.002 | 42.669 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 218 | GLY | 0 | -0.026 | -0.012 | 44.500 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 219 | TYR | 0 | 0.038 | 0.009 | 47.298 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 220 | GLY | 0 | 0.034 | -0.001 | 47.166 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 221 | LYS | 1 | 0.878 | 0.927 | 48.154 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 222 | ALA | 0 | 0.011 | 0.007 | 50.145 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 223 | LEU | 0 | 0.027 | 0.005 | 50.191 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 224 | LEU | 0 | -0.047 | -0.024 | 49.646 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 225 | GLU | -1 | -0.988 | -0.983 | 53.777 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 226 | LEU | 0 | -0.071 | -0.032 | 56.207 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 227 | LEU | 0 | -0.049 | -0.009 | 54.772 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 228 | ASP | -1 | -0.823 | -0.892 | 58.208 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 229 | ASP | -1 | -0.950 | -0.976 | 58.598 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 230 | SER | 0 | -0.069 | -0.054 | 60.702 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 231 | PRO | 0 | -0.095 | -0.052 | 63.742 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 232 | VAL | 0 | 0.066 | 0.042 | 65.504 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 233 | THR | 0 | -0.055 | -0.025 | 67.995 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 234 | PRO | 0 | -0.030 | -0.031 | 69.558 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 235 | GLY | 0 | -0.015 | -0.007 | 71.167 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 236 | GLU | -1 | -0.992 | -0.985 | 73.153 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 237 | ALA | 0 | -0.014 | -0.002 | 70.284 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 238 | ARG | 1 | 0.902 | 0.949 | 62.067 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 239 | PRO | 0 | -0.019 | -0.016 | 67.078 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 240 | ALA | 0 | -0.017 | 0.000 | 67.710 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 241 | TYR | 0 | -0.009 | -0.026 | 58.953 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 242 | ASP | -1 | -0.948 | -0.984 | 64.870 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 243 | GLY | 0 | 0.029 | 0.024 | 61.063 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 244 | TYR | 0 | 0.021 | 0.010 | 59.586 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 245 | GLU | -1 | -0.976 | -0.988 | 59.432 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 246 | ALA | 0 | 0.012 | 0.003 | 59.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 247 | SER | 0 | 0.032 | 0.022 | 55.610 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 248 | ARG | 1 | 0.906 | 0.940 | 54.867 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 249 | GLN | 0 | -0.073 | -0.040 | 55.127 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 250 | ILE | 0 | 0.051 | 0.036 | 51.471 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 251 | ILE | 0 | -0.028 | -0.010 | 49.888 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 252 | MET | 0 | 0.005 | -0.002 | 50.432 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 253 | ASP | -1 | -0.845 | -0.905 | 51.996 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 254 | ALA | 0 | -0.044 | -0.026 | 47.158 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 255 | GLU | -1 | -0.986 | -0.998 | 46.947 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 256 | SER | 0 | 0.023 | 0.021 | 47.550 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 257 | ALA | 0 | -0.038 | -0.031 | 47.105 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 258 | LEU | 0 | -0.051 | -0.038 | 41.567 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 259 | GLU | -1 | -0.970 | -0.971 | 43.214 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 260 | SER | 0 | -0.090 | -0.046 | 44.900 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 261 | TRP | 0 | -0.036 | -0.008 | 36.989 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 262 | THR | 0 | -0.026 | -0.027 | 41.351 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 263 | LEU | 0 | -0.041 | -0.015 | 35.345 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 264 | ASP | -1 | -0.916 | -0.951 | 39.215 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |