
FMODB ID: N245Q
Calculation Name: 1KAF-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1KAF
Chain ID: A
UniProt ID: P22915
Base Structure: X-ray
Registration Date: 2025-07-10
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
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 | 210 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -909146.425853 |
---|---|
FMO2-HF: Nuclear repulsion | 864046.539112 |
FMO2-HF: Total energy | -45099.886742 |
FMO2-MP2: Total energy | -45226.506556 |
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:104:MET)
Summations of interaction energy for
fragment #1(A:104: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. |
-1.592 | -0.186 | 2.045 | -1.333 | -2.118 | -0.008 |
Interaction energy analysis for fragmet #1(A:104: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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4 | A | 105 | GLU | -1 | -1.050 | -0.852 | 4.307 | 0.327 | 0.677 | 0.002 | -0.129 | -0.223 | 0.000 |
5 | A | 106 | ILE | 0 | 0.049 | -0.126 | 3.792 | 0.486 | 1.562 | -0.014 | -0.513 | -0.550 | -0.001 |
6 | A | 106 | ILE | 0 | -0.098 | 0.104 | 3.301 | 0.000 | -0.212 | 0.001 | 0.340 | -0.129 | 0.000 |
7 | A | 107 | THR | 0 | 0.091 | -0.048 | 5.687 | 0.127 | 0.146 | -0.002 | -0.001 | -0.015 | 0.000 |
8 | A | 107 | THR | 0 | -0.040 | 0.042 | 9.166 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 108 | SER | 0 | 0.120 | -0.059 | 9.420 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 108 | SER | 0 | 0.004 | 0.105 | 12.668 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 109 | ASP | 0 | 0.211 | -0.059 | 12.184 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 109 | ASP | -1 | -1.046 | -0.865 | 13.569 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 110 | MET | 0 | 0.030 | -0.084 | 9.902 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 110 | MET | 0 | -0.179 | 0.049 | 7.247 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 111 | GLU | 0 | 0.056 | -0.119 | 10.946 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 111 | GLU | -1 | -0.993 | -0.855 | 9.349 | -1.800 | -1.800 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 112 | GLU | 0 | 0.087 | -0.138 | 11.573 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 112 | GLU | -1 | -0.989 | -0.812 | 15.161 | -0.621 | -0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 113 | ASP | 0 | 0.125 | -0.093 | 14.562 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 113 | ASP | -1 | -0.944 | -0.823 | 14.091 | -0.615 | -0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 114 | LYS | 0 | 0.116 | -0.093 | 12.559 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 114 | LYS | 1 | 0.802 | 1.055 | 11.449 | 1.049 | 1.049 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 115 | ASP | 0 | 0.046 | -0.165 | 14.003 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 115 | ASP | -1 | -0.993 | -0.819 | 15.037 | -0.865 | -0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 116 | LEU | 0 | 0.069 | -0.120 | 16.341 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 116 | LEU | 0 | -0.083 | 0.125 | 18.770 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 117 | MET | 0 | 0.106 | -0.085 | 17.274 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 117 | MET | 0 | -0.149 | 0.084 | 16.190 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 118 | LEU | 0 | 0.035 | -0.133 | 17.279 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 118 | LEU | 0 | -0.083 | 0.100 | 14.817 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 119 | LYS | 0 | 0.181 | -0.054 | 18.501 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 119 | LYS | 1 | 0.838 | 1.067 | 21.152 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 120 | LEU | 0 | 0.042 | -0.129 | 21.572 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 120 | LEU | 0 | -0.097 | 0.113 | 22.354 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 121 | LEU | 0 | 0.074 | -0.088 | 21.264 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 121 | LEU | 0 | -0.092 | 0.076 | 18.595 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 122 | ASP | 0 | 0.122 | -0.100 | 22.328 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 122 | ASP | -1 | -1.019 | -0.854 | 21.781 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 123 | LYS | 0 | 0.063 | -0.102 | 23.997 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 123 | LYS | 1 | 0.834 | 1.059 | 26.178 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 124 | ASN | 0 | -0.074 | -0.120 | 26.144 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 124 | ASN | 0 | -0.123 | 0.057 | 26.161 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 125 | GLY | 0 | 0.069 | -0.085 | 27.203 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 126 | PHE | 0 | 0.037 | -0.017 | 23.896 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 126 | PHE | 0 | -0.125 | 0.080 | 23.150 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 127 | VAL | 0 | 0.131 | -0.080 | 23.331 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 127 | VAL | 0 | -0.104 | 0.085 | 23.818 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 128 | LEU | 0 | 0.029 | -0.143 | 19.305 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 128 | LEU | 0 | -0.020 | 0.146 | 17.401 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 129 | LYS | 0 | 0.209 | -0.009 | 19.716 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 129 | LYS | 1 | 0.798 | 1.016 | 18.541 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 130 | LYS | 0 | 0.026 | -0.105 | 15.750 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 130 | LYS | 1 | 0.803 | 1.014 | 14.166 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 131 | VAL | 0 | 0.082 | -0.116 | 12.965 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 131 | VAL | 0 | -0.036 | 0.137 | 10.949 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 132 | GLU | 0 | -0.023 | -0.130 | 10.009 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 132 | GLU | -1 | -0.913 | -0.853 | 9.860 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 133 | ILE | 0 | 0.116 | -0.066 | 5.459 | 0.362 | 0.369 | -0.002 | -0.002 | -0.002 | 0.000 |
59 | A | 133 | ILE | 0 | -0.050 | 0.127 | 3.500 | -0.115 | -0.115 | 0.085 | 0.053 | -0.138 | 0.000 |
60 | A | 134 | TYR | 0 | 0.101 | -0.113 | 6.226 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 134 | TYR | 0 | -0.075 | 0.101 | 8.582 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 135 | ARG | 0 | 0.018 | -0.099 | 5.298 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 135 | ARG | 1 | 0.847 | 1.043 | 7.243 | -0.615 | -0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 136 | SER | 0 | 0.039 | -0.080 | 3.723 | -0.103 | -0.061 | -0.001 | 0.049 | -0.091 | 0.000 |
65 | A | 136 | SER | 0 | -0.003 | 0.103 | 2.519 | 0.006 | 0.122 | 1.977 | -1.101 | -0.992 | -0.007 |
66 | A | 137 | ASN | 0 | 0.156 | -0.078 | 4.292 | -0.089 | -0.081 | -0.001 | -0.029 | 0.022 | 0.000 |
67 | A | 137 | ASN | 0 | -0.029 | 0.099 | 8.851 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 138 | TYR | 0 | 0.082 | -0.079 | 7.456 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 138 | TYR | 0 | -0.015 | 0.130 | 8.450 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 139 | LEU | 0 | 0.033 | -0.114 | 9.382 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 139 | LEU | 0 | -0.117 | 0.085 | 10.386 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 140 | ALA | 0 | 0.146 | -0.078 | 12.279 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 140 | ALA | 0 | -0.026 | 0.139 | 15.435 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 141 | ILE | 0 | 0.072 | -0.089 | 15.254 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 141 | ILE | 0 | -0.170 | 0.047 | 14.257 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 142 | LEU | 0 | 0.085 | -0.125 | 17.293 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 142 | LEU | 0 | -0.081 | 0.121 | 20.588 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 143 | GLU | 0 | 0.059 | -0.147 | 20.981 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 143 | GLU | -1 | -1.012 | -0.835 | 22.383 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 144 | LYS | 0 | -0.012 | -0.134 | 23.031 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 144 | LYS | 1 | 0.893 | 1.094 | 26.446 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 145 | ARG | 0 | 0.125 | -0.066 | 25.103 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 145 | ARG | 1 | 0.847 | 1.046 | 21.767 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 146 | THR | 0 | 0.018 | -0.113 | 25.956 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 146 | THR | 0 | 0.034 | 0.128 | 27.504 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 147 | ASN | 0 | 0.008 | -0.099 | 27.510 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 147 | ASN | 0 | -0.048 | 0.122 | 29.112 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 148 | GLY | 0 | 0.069 | -0.088 | 27.904 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 149 | ILE | 0 | 0.062 | -0.036 | 24.245 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 149 | ILE | 0 | -0.032 | 0.158 | 22.450 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 150 | ARG | 0 | 0.068 | -0.105 | 21.578 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 150 | ARG | 1 | 0.791 | 1.021 | 20.931 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 151 | ASN | 0 | 0.028 | -0.079 | 17.440 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 151 | ASN | 0 | -0.065 | 0.061 | 16.432 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 152 | PHE | 0 | 0.133 | -0.055 | 17.435 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 152 | PHE | 0 | -0.022 | 0.099 | 17.902 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 153 | GLU | 0 | 0.034 | -0.150 | 13.900 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 153 | GLU | -1 | -0.937 | -0.826 | 13.308 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 154 | ILE | 0 | 0.078 | -0.101 | 12.424 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 154 | ILE | 0 | -0.025 | 0.140 | 11.348 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 155 | ASN | 0 | 0.150 | -0.068 | 10.613 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 155 | ASN | 0 | -0.172 | 0.053 | 11.746 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 156 | ASN | 0 | 0.140 | -0.074 | 8.402 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 156 | ASN | 0 | -0.050 | 0.093 | 7.098 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 157 | ASN | 0 | 0.031 | -0.086 | 9.805 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 157 | ASN | 0 | -0.100 | 0.062 | 12.728 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 158 | GLY | 0 | 0.019 | -0.094 | 12.861 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 159 | ASN | 0 | 0.045 | 0.008 | 14.880 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 159 | ASN | 0 | -0.055 | 0.087 | 16.358 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 160 | MET | 0 | 0.193 | -0.077 | 15.090 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 160 | MET | 0 | -0.086 | 0.134 | 17.434 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 161 | ARG | 0 | 0.014 | -0.100 | 16.620 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 161 | ARG | 1 | 0.672 | 0.948 | 16.470 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 162 | ILE | 0 | 0.096 | -0.090 | 18.004 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 162 | ILE | 0 | -0.043 | 0.117 | 21.348 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 163 | PHE | 0 | 0.077 | -0.111 | 19.349 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 163 | PHE | 0 | -0.148 | 0.089 | 18.535 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 164 | GLY | 0 | 0.020 | -0.091 | 20.523 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 165 | TYR | 0 | 0.074 | 0.006 | 23.950 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 165 | TYR | 0 | -0.144 | 0.053 | 25.630 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 166 | LYS | 0 | 0.002 | -0.100 | 26.779 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 166 | LYS | 1 | 0.840 | 1.051 | 30.451 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 167 | MET | 0 | 0.160 | -0.081 | 29.237 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 167 | MET | 0 | -0.081 | 0.108 | 26.543 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 168 | MET | 0 | 0.070 | -0.127 | 30.310 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 168 | MET | 0 | -0.097 | 0.121 | 33.884 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 169 | GLU | 0 | 0.176 | -0.086 | 32.798 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 169 | GLU | -1 | -1.008 | -0.843 | 34.765 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 170 | HIS | 0 | 0.132 | -0.061 | 34.301 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 170 | HIS | 0 | -0.058 | 0.093 | 37.005 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 171 | HIS | 0 | 0.045 | -0.098 | 32.013 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 171 | HIS | 0 | -0.113 | 0.061 | 31.025 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 172 | ILE | 0 | 0.124 | -0.069 | 29.766 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 172 | ILE | 0 | -0.066 | 0.076 | 29.132 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 173 | GLN | 0 | 0.053 | -0.106 | 30.701 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 173 | GLN | 0 | -0.050 | 0.100 | 34.973 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 174 | LYS | 0 | 0.116 | -0.057 | 32.587 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 174 | LYS | 1 | 0.894 | 1.071 | 31.941 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 175 | PHE | 0 | 0.076 | -0.068 | 27.945 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 175 | PHE | 0 | -0.123 | 0.048 | 26.101 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 176 | THR | 0 | 0.058 | -0.073 | 28.625 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 176 | THR | 0 | -0.053 | 0.046 | 29.132 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 177 | ASP | 0 | -0.009 | -0.126 | 30.193 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 177 | ASP | -1 | -1.000 | -0.850 | 33.068 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 178 | ILE | 0 | 0.003 | -0.113 | 29.486 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 178 | ILE | 0 | -0.077 | 0.106 | 26.831 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 179 | GLY | 0 | -0.001 | -0.099 | 28.214 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 180 | MET | 0 | -0.010 | -0.034 | 25.204 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 180 | MET | 0 | -0.080 | 0.119 | 22.315 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 181 | SER | 0 | 0.074 | -0.077 | 24.570 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 181 | SER | 0 | -0.045 | 0.077 | 23.939 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 182 | CYS | 0 | 0.099 | -0.109 | 24.904 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 182 | CYS | 0 | -0.111 | 0.095 | 27.451 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 183 | LYS | 0 | 0.112 | -0.089 | 25.051 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 183 | LYS | 1 | 0.826 | 1.063 | 23.188 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 184 | ILE | 0 | 0.104 | -0.104 | 25.570 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 184 | ILE | 0 | -0.030 | 0.144 | 28.847 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 185 | ALA | 0 | 0.054 | -0.126 | 25.998 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 185 | ALA | 0 | -0.101 | 0.099 | 25.098 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 186 | LYS | 0 | -0.005 | -0.155 | 27.228 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 186 | LYS | 1 | 0.950 | 1.124 | 29.354 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 187 | ASN | 0 | 0.080 | -0.073 | 27.830 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 187 | ASN | 0 | -0.039 | 0.094 | 24.649 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 188 | GLY | 0 | -0.016 | -0.115 | 28.988 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 189 | ASN | 0 | 0.134 | 0.046 | 24.441 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 189 | ASN | 0 | -0.110 | 0.048 | 23.125 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 190 | VAL | 0 | 0.060 | -0.139 | 24.854 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 190 | VAL | 0 | -0.061 | 0.138 | 25.629 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 191 | TYR | 0 | 0.074 | -0.065 | 21.701 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 191 | TYR | 0 | -0.162 | 0.037 | 19.116 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 192 | LEU | 0 | 0.142 | -0.085 | 22.098 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 192 | LEU | 0 | -0.084 | 0.116 | 23.085 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 193 | ASP | 0 | 0.123 | -0.078 | 20.388 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 193 | ASP | -1 | -0.896 | -0.806 | 18.803 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 194 | ILE | 0 | 0.076 | -0.104 | 20.287 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 194 | ILE | 0 | -0.016 | 0.159 | 21.089 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 195 | LYS | 0 | 0.061 | -0.112 | 19.493 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 195 | LYS | 1 | 0.845 | 1.050 | 18.728 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 196 | ARG | 0 | 0.073 | -0.100 | 17.122 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 196 | ARG | 1 | 0.761 | 1.016 | 12.308 | 0.684 | 0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 197 | SER | 0 | 0.022 | -0.055 | 18.604 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 197 | SER | 0 | 0.019 | 0.080 | 22.085 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 198 | ALA | 0 | 0.187 | -0.075 | 20.964 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 198 | ALA | 0 | -0.065 | 0.126 | 22.199 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 199 | GLU | 0 | 0.025 | -0.153 | 22.319 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 199 | GLU | -1 | -0.925 | -0.817 | 24.803 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 200 | ASN | 0 | 0.099 | -0.091 | 23.292 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 200 | ASN | 0 | -0.144 | 0.066 | 22.417 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 201 | ILE | 0 | 0.113 | -0.090 | 20.610 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 201 | ILE | 0 | -0.096 | 0.097 | 17.706 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 202 | GLU | 0 | 0.111 | -0.134 | 21.698 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 202 | GLU | -1 | -0.988 | -0.830 | 25.089 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 203 | ALA | 0 | 0.058 | -0.109 | 24.875 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 203 | ALA | 0 | -0.055 | 0.124 | 26.540 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 204 | VAL | 0 | 0.053 | -0.119 | 23.550 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 204 | VAL | 0 | -0.068 | 0.093 | 22.230 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 205 | ILE | 0 | 0.050 | -0.118 | 24.039 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 205 | ILE | 0 | -0.055 | 0.124 | 20.892 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 206 | THR | 0 | 0.036 | -0.081 | 24.785 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 206 | THR | 0 | -0.040 | 0.069 | 27.959 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 207 | VAL | 0 | 0.113 | -0.082 | 28.156 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 207 | VAL | 0 | -0.081 | 0.105 | 28.080 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 208 | ALA | 0 | 0.082 | -0.114 | 26.074 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 208 | ALA | 0 | -0.074 | 0.089 | 25.539 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 209 | SER | 0 | -0.055 | -0.139 | 27.570 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 209 | SER | 0 | -0.029 | 0.086 | 27.362 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 210 | GLU | 0 | 0.026 | -0.109 | 29.382 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | GLU | -1 | -1.011 | -0.835 | 31.565 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 211 | LEU | 0 | -0.190 | -0.172 | 31.334 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 211 | LEU | 0 | -0.004 | 0.002 | 28.880 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |