FMODB ID: G6GL1
Calculation Name: 4GN2-A-Xray372
Preferred Name:
Target Type:
Ligand Name: lysine nz-carboxylic acid
ligand 3-letter code: KCX
PDB ID: 4GN2
Chain ID: A
UniProt ID: Q7WZC7
Base Structure: X-ray
Registration Date: 2023-09-19
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 | 239 |
LigandCharge | KCX=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2954342.338085 |
---|---|
FMO2-HF: Nuclear repulsion | 2863401.073746 |
FMO2-HF: Total energy | -90941.264339 |
FMO2-MP2: Total energy | -91207.120054 |
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:34:MET)
Summations of interaction energy for
fragment #1(A:34: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. |
-8.317 | -4.161 | 8.036 | -4.106 | -8.086 | -0.026 |
Interaction energy analysis for fragmet #1(A:34: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 | 36 | GLU | -1 | -0.888 | -0.945 | 3.145 | -6.331 | -3.946 | 0.017 | -0.901 | -1.500 | 0.006 |
4 | A | 37 | CYS | 0 | -0.047 | -0.018 | 4.918 | 0.611 | 0.669 | -0.002 | -0.008 | -0.048 | 0.000 |
5 | A | 38 | THR | 0 | -0.014 | -0.010 | 8.649 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 39 | LEU | 0 | -0.008 | -0.007 | 11.168 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 40 | VAL | 0 | 0.004 | -0.004 | 14.667 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 41 | ALA | 0 | 0.026 | 0.024 | 17.868 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 42 | ASP | -1 | -0.788 | -0.897 | 21.440 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 43 | ALA | 0 | -0.012 | -0.024 | 24.888 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 44 | ALA | 0 | 0.003 | 0.018 | 26.285 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 45 | SER | 0 | -0.003 | -0.017 | 28.337 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 46 | GLY | 0 | -0.034 | -0.025 | 25.931 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 47 | GLN | 0 | -0.019 | 0.001 | 24.957 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 48 | GLU | -1 | -0.805 | -0.888 | 18.400 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 49 | LEU | 0 | -0.039 | -0.029 | 20.541 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 50 | TYR | 0 | 0.020 | -0.001 | 11.869 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 51 | ARG | 1 | 0.817 | 0.888 | 13.659 | 0.583 | 0.583 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 52 | LYS | 1 | 0.943 | 0.985 | 7.654 | 1.685 | 1.685 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 53 | GLY | 0 | 0.038 | 0.014 | 8.180 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 54 | ALA | 0 | -0.009 | -0.003 | 8.472 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 56 | ASP | -1 | -0.848 | -0.919 | 12.658 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 57 | LYS | 1 | 0.925 | 0.963 | 10.352 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 58 | ALA | 0 | -0.016 | -0.014 | 12.109 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 59 | PHE | 0 | 0.005 | -0.008 | 7.861 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 60 | ALA | 0 | 0.016 | 0.024 | 12.658 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 61 | PRO | 0 | 0.048 | 0.055 | 13.986 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 62 | MET | 0 | 0.011 | 0.042 | 13.997 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 63 | SER | 0 | -0.018 | -0.037 | 16.987 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 64 | THR | 0 | -0.046 | -0.044 | 15.908 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 65 | PHE | 0 | 0.028 | -0.004 | 18.746 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 66 | KCX | -1 | -0.778 | -0.860 | 21.153 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 67 | VAL | 0 | 0.058 | 0.042 | 21.754 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 68 | PRO | 0 | -0.030 | -0.016 | 22.857 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 69 | LEU | 0 | -0.008 | -0.002 | 24.921 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 70 | ALA | 0 | 0.057 | 0.036 | 27.270 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 71 | VAL | 0 | -0.012 | 0.009 | 28.388 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 72 | MET | 0 | -0.050 | -0.019 | 27.350 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 73 | GLY | 0 | 0.025 | -0.005 | 31.484 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 74 | TYR | 0 | -0.043 | -0.042 | 31.623 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 75 | ASP | -1 | -0.828 | -0.883 | 34.653 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 76 | ALA | 0 | -0.065 | -0.030 | 35.941 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 77 | GLY | 0 | 0.039 | 0.019 | 37.736 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 78 | ILE | 0 | -0.101 | -0.038 | 36.053 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 79 | LEU | 0 | -0.066 | -0.036 | 31.441 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 80 | VAL | 0 | 0.013 | 0.002 | 36.106 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 81 | ASP | -1 | -0.763 | -0.886 | 37.079 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 82 | ALA | 0 | 0.043 | 0.035 | 34.053 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 83 | HIS | 1 | 0.777 | 0.886 | 34.122 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 84 | ASN | 0 | -0.041 | -0.007 | 36.628 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 85 | PRO | 0 | 0.081 | 0.050 | 35.884 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 86 | ARG | 1 | 1.009 | 0.989 | 35.941 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 87 | TRP | 0 | -0.044 | -0.026 | 32.853 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 88 | ASP | -1 | -0.791 | -0.884 | 35.177 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 89 | TYR | 0 | 0.010 | 0.017 | 30.664 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 90 | LYS | 1 | 0.963 | 0.978 | 34.520 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 91 | PRO | 0 | 0.031 | 0.010 | 34.325 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 92 | GLU | -1 | -0.895 | -0.949 | 33.789 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 93 | PHE | 0 | -0.106 | -0.057 | 31.419 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 94 | ASN | 0 | -0.055 | -0.012 | 29.022 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 95 | GLY | 0 | 0.060 | 0.018 | 27.207 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 96 | TYR | 0 | 0.024 | 0.005 | 20.333 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 97 | ALA | 0 | 0.049 | 0.022 | 25.351 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 98 | PHE | 0 | 0.004 | -0.004 | 22.200 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 99 | GLN | 0 | 0.018 | 0.006 | 21.759 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 100 | GLN | 0 | -0.072 | -0.010 | 27.003 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 101 | LYS | 1 | 0.936 | 0.975 | 28.212 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 102 | THR | 0 | -0.023 | -0.036 | 32.162 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 103 | THR | 0 | -0.073 | -0.026 | 29.483 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 104 | ASP | -1 | -0.796 | -0.891 | 32.268 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 105 | PRO | 0 | 0.062 | 0.027 | 30.953 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 106 | THR | 0 | 0.017 | -0.006 | 29.363 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 107 | ILE | 0 | -0.093 | -0.042 | 28.382 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 108 | TRP | 0 | -0.046 | -0.027 | 26.153 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 109 | GLU | -1 | -0.806 | -0.919 | 24.436 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 110 | LYS | 1 | 0.881 | 0.942 | 23.336 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 111 | ASP | -1 | -0.903 | -0.973 | 23.161 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 112 | SER | 0 | -0.052 | -0.017 | 20.440 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 113 | ILE | 0 | -0.069 | -0.018 | 22.587 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 114 | VAL | 0 | 0.058 | 0.020 | 21.642 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 115 | TRP | 0 | -0.024 | -0.036 | 24.597 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 116 | TYR | 0 | -0.011 | -0.007 | 28.110 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 117 | SER | 0 | 0.057 | -0.010 | 24.611 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 118 | GLN | 0 | -0.048 | -0.023 | 25.737 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 119 | GLN | 0 | 0.004 | 0.009 | 29.232 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 120 | LEU | 0 | 0.005 | 0.013 | 29.612 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 121 | THR | 0 | -0.003 | -0.023 | 28.366 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 122 | ARG | 1 | 0.921 | 0.950 | 30.698 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 123 | LYS | 1 | 0.888 | 0.959 | 34.266 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 124 | MET | 0 | -0.025 | 0.010 | 31.340 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 125 | GLY | 0 | 0.024 | 0.019 | 35.068 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 126 | GLN | 0 | 0.031 | -0.006 | 32.970 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 127 | LYS | 1 | 0.973 | 0.984 | 34.038 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 128 | ARG | 1 | 0.891 | 0.957 | 35.606 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 129 | PHE | 0 | 0.087 | 0.044 | 26.108 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 130 | ALA | 0 | 0.010 | -0.004 | 30.684 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 131 | ALA | 0 | -0.027 | -0.009 | 31.562 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 132 | TYR | 0 | -0.028 | -0.051 | 30.662 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 133 | VAL | 0 | -0.007 | 0.005 | 25.853 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 134 | ALA | 0 | -0.026 | -0.013 | 27.861 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 135 | GLY | 0 | -0.010 | -0.002 | 30.197 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 136 | PHE | 0 | -0.042 | -0.046 | 27.027 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 137 | GLY | 0 | 0.010 | 0.032 | 27.124 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 138 | TYR | 0 | -0.021 | -0.014 | 20.098 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 139 | GLY | 0 | 0.015 | -0.011 | 20.258 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 140 | ASN | 0 | -0.020 | -0.025 | 20.001 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 141 | GLY | 0 | 0.031 | 0.025 | 21.824 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 142 | ASP | -1 | -0.840 | -0.893 | 22.330 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 143 | ILE | 0 | -0.001 | -0.002 | 23.190 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 144 | SER | 0 | -0.047 | -0.048 | 24.946 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 145 | GLY | 0 | 0.004 | -0.011 | 23.898 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 146 | GLU | -1 | -0.921 | -0.961 | 22.416 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 147 | PRO | 0 | -0.004 | -0.016 | 22.882 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 148 | GLY | 0 | 0.011 | 0.016 | 25.906 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 149 | LYS | 1 | 0.897 | 0.945 | 25.790 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 150 | SER | 0 | 0.020 | 0.027 | 29.555 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 151 | ASN | 0 | 0.016 | -0.001 | 25.674 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 152 | GLY | 0 | 0.087 | 0.040 | 26.256 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 153 | LEU | 0 | -0.037 | -0.017 | 26.780 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 154 | THR | 0 | -0.043 | -0.019 | 27.730 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 155 | HIS | 0 | 0.089 | 0.039 | 23.600 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 156 | SER | 0 | -0.001 | 0.020 | 22.193 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 157 | TRP | 0 | -0.019 | -0.007 | 20.105 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 158 | LEU | 0 | -0.075 | -0.038 | 18.602 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 159 | GLY | 0 | 0.015 | -0.006 | 15.852 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 160 | SER | 0 | -0.010 | -0.007 | 16.670 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 161 | SER | 0 | -0.052 | -0.024 | 18.336 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 162 | LEU | 0 | 0.009 | 0.029 | 20.001 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 163 | LYS | 1 | 0.872 | 0.923 | 14.698 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 164 | ILE | 0 | 0.004 | 0.010 | 15.814 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 165 | SER | 0 | 0.024 | 0.027 | 14.037 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 166 | PRO | 0 | 0.026 | -0.007 | 11.696 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 167 | GLU | -1 | -0.819 | -0.907 | 14.772 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 168 | GLY | 0 | -0.034 | -0.023 | 17.803 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 169 | GLN | 0 | 0.012 | -0.004 | 15.572 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 170 | VAL | 0 | 0.018 | 0.010 | 17.307 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 171 | ARG | 1 | 0.965 | 0.987 | 19.989 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 172 | PHE | 0 | 0.067 | 0.027 | 22.308 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 173 | VAL | 0 | -0.005 | -0.006 | 20.762 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 174 | ARG | 1 | 0.879 | 0.939 | 23.526 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 175 | ASP | -1 | -0.898 | -0.942 | 25.709 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 176 | LEU | 0 | -0.055 | -0.020 | 25.738 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 177 | LEU | 0 | -0.032 | -0.024 | 25.323 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 178 | SER | 0 | -0.061 | -0.019 | 29.132 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 179 | ALA | 0 | -0.066 | -0.028 | 31.530 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 180 | LYS | 1 | 0.918 | 0.947 | 31.533 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 181 | LEU | 0 | 0.008 | 0.020 | 27.813 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 182 | PRO | 0 | -0.039 | -0.004 | 31.446 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 183 | ALA | 0 | -0.005 | -0.013 | 33.665 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 184 | SER | 0 | 0.018 | 0.013 | 35.538 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 185 | LYS | 1 | 0.970 | 0.977 | 36.009 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 186 | ASP | -1 | -0.900 | -0.951 | 35.912 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 187 | ALA | 0 | 0.006 | 0.007 | 34.375 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 188 | GLN | 0 | -0.002 | 0.001 | 31.639 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 189 | GLN | 0 | 0.040 | 0.005 | 31.398 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 190 | MET | 0 | -0.003 | 0.026 | 32.856 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 191 | THR | 0 | 0.017 | 0.003 | 27.688 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 192 | VAL | 0 | -0.023 | -0.011 | 28.084 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 193 | SER | 0 | -0.083 | -0.050 | 28.603 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 194 | ILE | 0 | -0.009 | -0.005 | 28.582 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 195 | LEU | 0 | -0.032 | 0.008 | 22.922 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 196 | PRO | 0 | -0.034 | -0.004 | 22.481 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 197 | HIS | 0 | 0.053 | 0.019 | 23.972 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 198 | PHE | 0 | -0.080 | -0.054 | 20.954 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 199 | ALA | 0 | 0.041 | 0.027 | 22.922 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 200 | ALA | 0 | -0.021 | -0.010 | 19.978 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 201 | GLY | 0 | 0.004 | 0.002 | 21.896 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 202 | ASP | -1 | -0.898 | -0.946 | 24.574 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 203 | TRP | 0 | -0.039 | -0.014 | 22.796 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 204 | ALA | 0 | 0.035 | 0.022 | 24.592 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 205 | VAL | 0 | -0.049 | -0.046 | 19.769 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 206 | GLN | 0 | 0.002 | -0.008 | 22.869 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 207 | GLY | 0 | 0.023 | 0.001 | 19.800 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 208 | LYS | 1 | 0.835 | 0.933 | 19.103 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 209 | THR | 0 | -0.017 | -0.009 | 15.439 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 210 | GLY | 0 | 0.038 | 0.015 | 14.338 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 211 | THR | 0 | -0.001 | -0.009 | 12.172 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 212 | GLY | 0 | 0.021 | 0.007 | 11.831 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 213 | SER | 0 | -0.084 | -0.032 | 10.499 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 214 | PHE | 0 | 0.007 | 0.007 | 5.815 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 215 | ILE | 0 | 0.021 | 0.030 | 10.478 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 216 | ASP | -1 | -0.837 | -0.925 | 7.558 | 2.505 | 2.505 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 217 | ALA | 0 | -0.016 | -0.033 | 9.338 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 218 | ARG | 1 | 0.907 | 0.957 | 6.974 | -2.419 | -2.419 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 219 | GLY | 0 | 0.024 | 0.019 | 11.896 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 220 | ALA | 0 | 0.009 | 0.018 | 9.609 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 221 | LYS | 1 | 0.941 | 0.970 | 10.394 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 222 | ALA | 0 | 0.045 | 0.019 | 6.130 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 223 | PRO | 0 | -0.039 | -0.011 | 5.171 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 224 | LEU | 0 | 0.006 | -0.009 | 6.582 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 225 | GLY | 0 | -0.027 | -0.018 | 7.920 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 226 | TRP | 0 | -0.013 | -0.021 | 9.457 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 227 | PHE | 0 | 0.008 | -0.009 | 12.116 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 228 | ILE | 0 | 0.003 | 0.016 | 14.293 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 229 | GLY | 0 | 0.041 | 0.024 | 16.983 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 230 | TRP | 0 | -0.005 | 0.002 | 20.282 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 231 | ALA | 0 | -0.005 | -0.007 | 21.340 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 232 | THR | 0 | -0.023 | -0.010 | 23.343 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 233 | HIS | 0 | 0.062 | 0.028 | 26.548 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 234 | GLU | -1 | -0.903 | -0.945 | 28.274 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 235 | GLU | -1 | -0.918 | -0.950 | 31.765 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 236 | ARG | 1 | 0.849 | 0.946 | 25.335 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 237 | ARG | 1 | 0.946 | 0.957 | 26.184 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 238 | VAL | 0 | -0.041 | -0.006 | 20.971 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 239 | VAL | 0 | 0.001 | -0.005 | 20.382 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 240 | PHE | 0 | -0.039 | -0.015 | 15.708 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 241 | ALA | 0 | 0.007 | -0.006 | 14.345 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 242 | ARG | 1 | 0.838 | 0.944 | 5.587 | 1.970 | 1.970 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 243 | MET | 0 | -0.028 | -0.008 | 7.787 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 244 | THR | 0 | -0.052 | -0.019 | 4.347 | -0.547 | -0.444 | -0.001 | -0.017 | -0.085 | 0.000 |
211 | A | 245 | ALA | 0 | 0.042 | 0.010 | 4.003 | 0.606 | 0.847 | -0.001 | -0.046 | -0.194 | 0.000 |
212 | A | 246 | GLY | 0 | 0.035 | 0.036 | 2.646 | -1.847 | 0.823 | 1.032 | -1.607 | -2.096 | -0.019 |
213 | A | 247 | GLY | 0 | 0.007 | -0.018 | 2.251 | -3.553 | -4.586 | 6.950 | -2.084 | -3.833 | -0.013 |
214 | A | 248 | ALA | 0 | 0.007 | -0.008 | 3.188 | -0.102 | -0.370 | 0.041 | 0.557 | -0.330 | 0.000 |
215 | A | 249 | ALA | 0 | -0.035 | -0.016 | 5.869 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 250 | GLY | 0 | 0.057 | 0.035 | 8.554 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 251 | ALA | 0 | 0.006 | -0.002 | 10.202 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 252 | GLN | 0 | -0.046 | -0.024 | 12.668 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 253 | PRO | 0 | -0.002 | -0.006 | 11.717 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 254 | ALA | 0 | 0.068 | 0.025 | 8.254 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 255 | GLY | 0 | 0.031 | 0.020 | 9.987 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 256 | PRO | 0 | -0.039 | -0.034 | 12.628 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 257 | ALA | 0 | 0.067 | 0.053 | 9.819 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 258 | ALA | 0 | -0.048 | -0.033 | 9.288 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 259 | ARG | 1 | 0.883 | 0.930 | 10.261 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 260 | ASP | -1 | -0.792 | -0.882 | 13.171 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 261 | ALA | 0 | -0.039 | -0.023 | 9.460 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 262 | PHE | 0 | 0.000 | -0.011 | 11.400 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 263 | LEU | 0 | -0.016 | -0.012 | 13.131 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 264 | LYS | 1 | 0.951 | 0.973 | 12.753 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 265 | ALA | 0 | -0.010 | -0.001 | 12.725 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 266 | LEU | 0 | -0.009 | 0.005 | 14.870 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 267 | PRO | 0 | 0.023 | 0.003 | 17.668 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 268 | ASP | -1 | -0.913 | -0.952 | 17.239 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 269 | LEU | 0 | -0.075 | -0.051 | 14.121 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 270 | ALA | 0 | 0.017 | 0.000 | 18.232 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 271 | LYS | 1 | 0.909 | 0.972 | 21.315 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 272 | ALA | 0 | -0.043 | -0.010 | 20.753 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 273 | PHE | 0 | -0.025 | 0.007 | 19.704 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |