FMODB ID: 3QNML
Calculation Name: 4RFT-A-Xray322
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4RFT
Chain ID: A
UniProt ID: Q8JNX5
Base Structure: X-ray
Registration Date: 2021-09-07
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200129 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 165 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1543193.034521 |
---|---|
FMO2-HF: Nuclear repulsion | 1480529.162537 |
FMO2-HF: Total energy | -62663.871984 |
FMO2-MP2: Total energy | -62846.988822 |
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:ACE )
Summations of interaction energy for
fragment #1(A:51:ACE )
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. |
0.676 | 1.455 | -0.005 | -0.345 | -0.428 | 0 |
Interaction energy analysis for fragmet #1(A:51:ACE )
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 | ASN | 0 | -0.030 | -0.007 | 3.848 | 0.881 | 1.660 | -0.005 | -0.345 | -0.428 | 0.000 |
4 | A | 54 | ASP | -1 | -0.833 | -0.887 | 6.682 | -0.592 | -0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 55 | VAL | 0 | 0.015 | 0.007 | 8.318 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 56 | HIS | 0 | -0.005 | 0.006 | 9.208 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 57 | LEU | 0 | -0.029 | -0.016 | 12.492 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 58 | SER | 0 | 0.049 | 0.013 | 16.003 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 59 | GLY | 0 | -0.051 | -0.029 | 18.921 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 60 | MET | 0 | -0.039 | -0.016 | 22.568 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 61 | SER | 0 | 0.016 | 0.037 | 26.051 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 62 | ARG | 1 | 0.963 | 0.981 | 28.593 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 63 | ILE | 0 | -0.027 | 0.012 | 29.370 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 64 | SER | 0 | -0.009 | -0.020 | 32.736 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 65 | GLN | 0 | 0.024 | 0.000 | 36.480 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 66 | ALA | 0 | 0.009 | 0.032 | 39.688 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 67 | VAL | 0 | -0.024 | -0.017 | 42.913 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 68 | LEU | 0 | 0.004 | -0.003 | 46.209 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 69 | PRO | 0 | 0.021 | 0.000 | 48.404 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 70 | ALA | 0 | 0.021 | -0.017 | 52.015 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 71 | GLY | 0 | 0.060 | 0.049 | 54.526 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 72 | THR | 0 | -0.090 | -0.043 | 51.399 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 73 | GLY | 0 | 0.033 | 0.029 | 50.696 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 74 | THR | 0 | 0.007 | -0.025 | 50.888 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 75 | ASP | -1 | -0.898 | -0.940 | 50.009 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 76 | GLY | 0 | 0.001 | 0.014 | 47.919 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 77 | TYR | 0 | -0.029 | -0.020 | 47.124 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 78 | VAL | 0 | 0.048 | 0.016 | 42.575 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 79 | VAL | 0 | -0.031 | -0.018 | 42.201 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 80 | VAL | 0 | -0.073 | -0.039 | 37.313 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 81 | ASP | -1 | -0.765 | -0.866 | 38.053 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 82 | ALA | 0 | -0.007 | 0.009 | 34.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 83 | THR | 0 | 0.013 | -0.008 | 31.818 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 84 | ILE | 0 | -0.040 | -0.013 | 26.754 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 85 | VAL | 0 | 0.061 | 0.048 | 27.355 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 86 | PRO | 0 | 0.034 | -0.005 | 23.591 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 87 | ASP | -1 | -0.869 | -0.939 | 25.562 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 88 | LEU | 0 | -0.063 | -0.017 | 28.475 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 89 | LEU | 0 | -0.031 | -0.013 | 24.336 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 90 | PRO | 0 | 0.049 | 0.015 | 25.559 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 91 | ARG | 1 | 0.894 | 0.948 | 19.646 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 92 | LEU | 0 | 0.008 | 0.005 | 20.097 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 93 | GLY | 0 | 0.047 | 0.035 | 22.589 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 94 | HIS | 0 | -0.036 | -0.021 | 23.316 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 95 | ALA | 0 | -0.006 | -0.004 | 18.503 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 96 | ALA | 0 | 0.052 | 0.014 | 19.673 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 97 | ARG | 1 | 0.924 | 0.974 | 21.334 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 98 | ILE | 0 | 0.022 | 0.022 | 16.825 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 99 | PHE | 0 | -0.018 | -0.020 | 12.517 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 100 | GLN | 0 | 0.012 | 0.004 | 17.564 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 101 | ARG | 1 | 0.925 | 0.961 | 17.472 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 102 | TYR | 0 | -0.006 | 0.010 | 16.882 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 103 | ALA | 0 | 0.054 | 0.037 | 16.047 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 104 | VAL | 0 | -0.014 | -0.002 | 17.475 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 105 | GLU | -1 | -0.858 | -0.953 | 13.855 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 106 | THR | 0 | -0.103 | -0.051 | 18.138 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 107 | LEU | 0 | 0.050 | -0.001 | 20.954 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 108 | GLU | -1 | -0.885 | -0.914 | 24.428 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 109 | PHE | 0 | 0.028 | 0.010 | 27.555 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 110 | GLU | -1 | -0.909 | -0.959 | 30.725 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 111 | ILE | 0 | -0.004 | -0.005 | 32.817 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 112 | GLN | 0 | 0.036 | 0.036 | 35.303 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 113 | PRO | 0 | -0.025 | 0.001 | 38.138 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 114 | MET | 0 | -0.030 | -0.015 | 39.649 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 115 | CYS | 0 | -0.016 | 0.006 | 44.194 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 116 | PRO | 0 | 0.059 | 0.047 | 47.819 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 117 | ALA | 0 | 0.052 | 0.006 | 49.695 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 118 | ASN | 0 | -0.092 | -0.033 | 50.590 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 119 | THR | 0 | 0.049 | 0.003 | 50.012 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 120 | GLY | 0 | -0.028 | -0.022 | 51.555 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 121 | GLY | 0 | -0.046 | -0.040 | 49.357 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 122 | GLY | 0 | 0.040 | 0.006 | 46.909 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 123 | TYR | 0 | -0.048 | -0.028 | 39.449 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 124 | VAL | 0 | 0.052 | 0.023 | 40.737 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 125 | ALA | 0 | -0.005 | 0.000 | 37.008 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 126 | GLY | 0 | 0.028 | 0.012 | 35.285 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 127 | PHE | 0 | -0.066 | -0.024 | 28.220 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 128 | LEU | 0 | 0.081 | 0.032 | 32.565 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 129 | PRO | 0 | -0.080 | -0.053 | 29.274 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 130 | ASP | -1 | -0.841 | -0.908 | 30.517 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 131 | PRO | 0 | -0.056 | -0.022 | 30.552 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 132 | THR | 0 | -0.013 | -0.036 | 33.359 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 133 | ASP | -1 | -0.912 | -0.963 | 36.147 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 134 | ASN | 0 | -0.082 | -0.040 | 38.353 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 135 | ASP | -1 | -0.858 | -0.906 | 40.783 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 136 | HIS | 0 | -0.048 | -0.024 | 39.448 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 137 | THR | 0 | 0.018 | 0.007 | 42.806 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 138 | PHE | 0 | 0.053 | 0.011 | 43.043 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 139 | ASP | -1 | -0.905 | -0.960 | 43.144 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 140 | ALA | 0 | 0.050 | 0.036 | 40.827 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 141 | LEU | 0 | -0.011 | -0.017 | 38.577 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 142 | GLN | 0 | -0.080 | -0.037 | 38.337 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 143 | ALA | 0 | 0.040 | 0.045 | 39.187 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 144 | THR | 0 | -0.142 | -0.075 | 34.099 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 145 | ARG | 1 | 0.947 | 0.952 | 30.685 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 146 | GLY | 0 | -0.028 | -0.012 | 32.205 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 147 | ALA | 0 | -0.024 | 0.009 | 32.882 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 148 | VAL | 0 | -0.019 | -0.004 | 35.637 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 149 | VAL | 0 | 0.048 | 0.017 | 38.436 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 150 | ALA | 0 | -0.049 | -0.019 | 41.440 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 151 | LYS | 1 | 1.002 | 1.007 | 43.501 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 152 | TRP | 0 | 0.052 | 0.016 | 43.961 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 153 | TRP | 0 | -0.011 | 0.002 | 44.988 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 154 | GLU | -1 | -0.912 | -0.960 | 42.170 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 155 | SER | 0 | -0.005 | -0.027 | 37.518 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 156 | ARG | 1 | 0.932 | 0.966 | 36.975 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 157 | THR | 0 | -0.038 | -0.022 | 30.450 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 158 | VAL | 0 | 0.005 | 0.022 | 31.632 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 159 | ARG | 1 | 0.911 | 0.940 | 27.762 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 160 | PRO | 0 | 0.008 | 0.024 | 27.667 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 161 | GLN | 0 | -0.010 | -0.017 | 26.860 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 162 | TYR | 0 | -0.033 | -0.020 | 21.056 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 163 | THR | 0 | 0.059 | 0.019 | 23.297 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 164 | ARG | 1 | 0.908 | 0.963 | 19.277 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 165 | THR | 0 | 0.052 | 0.038 | 19.634 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 166 | LEU | 0 | -0.053 | -0.027 | 16.057 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 167 | LEU | 0 | -0.030 | -0.007 | 19.428 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 168 | TRP | 0 | 0.014 | -0.023 | 20.772 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 169 | THR | 0 | -0.001 | -0.018 | 20.419 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 170 | SER | 0 | 0.020 | 0.025 | 23.503 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 171 | SER | 0 | -0.019 | -0.007 | 26.932 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 172 | GLY | 0 | 0.041 | 0.023 | 29.719 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 173 | LYS | 1 | 0.919 | 0.958 | 30.468 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 174 | GLU | -1 | -0.884 | -0.933 | 30.577 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 175 | GLN | 0 | -0.020 | -0.036 | 29.495 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 176 | ARG | 1 | 0.970 | 0.986 | 29.249 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 177 | LEU | 0 | -0.047 | -0.020 | 23.716 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 178 | THR | 0 | 0.010 | -0.034 | 25.294 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 179 | SER | 0 | -0.007 | 0.013 | 26.321 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 180 | PRO | 0 | -0.048 | -0.014 | 24.569 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 181 | GLY | 0 | 0.034 | 0.001 | 26.608 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 182 | ARG | 1 | 0.822 | 0.916 | 30.271 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 183 | LEU | 0 | -0.048 | -0.001 | 32.564 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 184 | ILE | 0 | 0.043 | 0.021 | 34.349 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 185 | LEU | 0 | -0.031 | -0.028 | 38.062 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 186 | LEU | 0 | 0.017 | 0.011 | 40.320 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 187 | CYS | 0 | -0.071 | -0.016 | 43.914 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 188 | VAL | 0 | -0.015 | 0.000 | 45.864 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 189 | GLY | 0 | 0.045 | 0.040 | 48.537 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 190 | ASN | 0 | 0.015 | -0.019 | 51.429 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 191 | ASN | 0 | -0.079 | -0.036 | 50.268 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 192 | THR | 0 | -0.015 | 0.000 | 52.322 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 193 | ASP | -1 | -0.813 | -0.919 | 52.224 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 194 | VAL | 0 | -0.088 | -0.033 | 49.394 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 195 | VAL | 0 | -0.008 | -0.003 | 44.799 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 196 | ASN | 0 | -0.040 | -0.021 | 43.160 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 197 | VAL | 0 | 0.030 | 0.030 | 39.607 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 198 | SER | 0 | 0.009 | -0.015 | 37.157 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 199 | VAL | 0 | 0.005 | 0.028 | 33.118 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 200 | LEU | 0 | -0.002 | -0.007 | 30.820 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 201 | CYS | 0 | 0.011 | 0.016 | 27.009 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 202 | ARG | 1 | 0.864 | 0.925 | 23.611 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 203 | TRP | 0 | 0.015 | -0.022 | 19.445 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 204 | SER | 0 | -0.027 | -0.010 | 17.159 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 205 | VAL | 0 | -0.001 | -0.007 | 16.985 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 206 | ARG | 1 | 0.910 | 0.953 | 11.261 | 0.648 | 0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 207 | LEU | 0 | -0.035 | -0.029 | 13.548 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 208 | SER | 0 | -0.019 | -0.014 | 12.610 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 209 | VAL | 0 | 0.009 | 0.010 | 12.501 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 210 | PRO | 0 | 0.034 | 0.028 | 12.772 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 211 | SER | 0 | -0.083 | -0.047 | 15.595 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 212 | LEU | 0 | 0.029 | 0.001 | 19.271 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 213 | GLU | -1 | -0.919 | -0.944 | 22.438 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 214 | ASN | 0 | -0.108 | -0.048 | 25.557 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 215 | NME | 0 | 0.033 | 0.021 | 28.473 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |