FMODB ID: ZYM1N
Calculation Name: 2DWK-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2DWK
Chain ID: A
UniProt ID: Q9D394
Base Structure: X-ray
Registration Date: 2023-06-21
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 | 162 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1603465.139686 |
---|---|
FMO2-HF: Nuclear repulsion | 1538490.717269 |
FMO2-HF: Total energy | -64974.422417 |
FMO2-MP2: Total energy | -65157.691778 |
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:83:MET)
Summations of interaction energy for
fragment #1(A:83: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. |
-14.743 | -5.276 | 12.118 | -7.08 | -14.502 | -0.042 |
Interaction energy analysis for fragmet #1(A:83: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 | 85 | ASN | 0 | 0.023 | 0.007 | 3.193 | -2.610 | -0.374 | 0.004 | -0.970 | -1.271 | 0.002 |
4 | A | 86 | GLU | -1 | -0.892 | -0.948 | 2.415 | -9.199 | -6.944 | 3.011 | -1.943 | -3.323 | -0.026 |
5 | A | 87 | ARG | 1 | 0.900 | 0.979 | 2.781 | -0.420 | 1.187 | 0.301 | -0.446 | -1.462 | 0.000 |
6 | A | 88 | MET | 0 | 0.062 | 0.032 | 5.410 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 89 | ASN | 0 | -0.052 | -0.032 | 7.317 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 90 | LEU | 0 | 0.023 | 0.013 | 6.477 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 91 | MET | 0 | 0.036 | 0.034 | 9.501 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 92 | ASN | 0 | -0.032 | -0.015 | 11.411 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 93 | MET | 0 | -0.014 | -0.002 | 11.483 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 94 | ALA | 0 | 0.027 | 0.002 | 13.599 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 95 | LYS | 1 | 0.913 | 0.953 | 15.039 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 96 | LEU | 0 | -0.039 | -0.018 | 17.445 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 97 | SER | 0 | 0.027 | -0.020 | 18.173 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 98 | ILE | 0 | -0.042 | -0.016 | 17.796 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 99 | LYS | 1 | 0.968 | 0.987 | 21.134 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 100 | GLY | 0 | 0.031 | 0.021 | 22.939 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 101 | LEU | 0 | -0.016 | -0.007 | 23.681 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 102 | ILE | 0 | 0.002 | -0.005 | 24.451 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 103 | GLU | -1 | -0.948 | -0.975 | 27.278 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 104 | SER | 0 | -0.057 | -0.028 | 27.916 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 105 | ALA | 0 | -0.003 | -0.009 | 29.484 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 106 | LEU | 0 | -0.033 | -0.010 | 31.157 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 107 | ASN | 0 | -0.031 | -0.008 | 33.182 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 108 | LEU | 0 | -0.113 | -0.046 | 33.459 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 109 | GLY | 0 | 0.022 | 0.005 | 35.316 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 110 | ARG | 1 | 0.930 | 0.982 | 34.733 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 111 | THR | 0 | 0.010 | -0.021 | 35.089 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 112 | LEU | 0 | -0.100 | -0.049 | 29.279 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 113 | ASP | -1 | -0.725 | -0.861 | 31.617 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 114 | SER | 0 | -0.030 | -0.035 | 28.695 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 115 | ASP | -1 | -0.907 | -0.916 | 28.639 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 116 | TYR | 0 | -0.019 | -0.019 | 28.177 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 117 | ALA | 0 | 0.083 | 0.033 | 26.406 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 118 | PRO | 0 | -0.018 | -0.009 | 24.608 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 119 | LEU | 0 | 0.042 | 0.025 | 23.519 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 120 | GLN | 0 | -0.070 | -0.059 | 23.015 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 121 | GLN | 0 | 0.018 | 0.040 | 19.264 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 122 | PHE | 0 | 0.053 | 0.025 | 18.690 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 123 | PHE | 0 | -0.010 | -0.013 | 18.279 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 124 | VAL | 0 | -0.010 | 0.008 | 15.862 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 125 | VAL | 0 | 0.020 | 0.014 | 13.589 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 126 | MET | 0 | 0.001 | 0.005 | 13.351 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 127 | GLU | -1 | -0.780 | -0.879 | 13.963 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 128 | HIS | 0 | -0.007 | -0.020 | 10.274 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 129 | CYS | 0 | -0.056 | -0.020 | 9.234 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 130 | LEU | 0 | -0.007 | -0.004 | 9.654 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 131 | LYS | 1 | 0.902 | 0.960 | 9.323 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 132 | HIS | 0 | 0.012 | 0.026 | 1.866 | 1.338 | 0.423 | 6.000 | -1.427 | -3.657 | 0.003 |
51 | A | 133 | GLY | 0 | 0.045 | 0.010 | 4.201 | 0.494 | 0.813 | 0.033 | -0.081 | -0.271 | 0.000 |
52 | A | 134 | LEU | 0 | -0.045 | -0.006 | 4.813 | -0.344 | -0.308 | 0.004 | -0.008 | -0.031 | 0.000 |
53 | A | 135 | LYS | 1 | 0.879 | 0.963 | 8.107 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 136 | ALA | 0 | -0.036 | -0.012 | 9.850 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 144 | ASN | 0 | 0.050 | 0.013 | 14.075 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 145 | LYS | 1 | 0.859 | 0.903 | 17.795 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 146 | SER | 0 | 0.049 | 0.033 | 13.106 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 147 | PHE | 0 | 0.055 | 0.011 | 13.020 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 148 | TRP | 0 | -0.010 | -0.016 | 14.503 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 149 | GLY | 0 | -0.019 | -0.004 | 16.892 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 150 | PRO | 0 | 0.035 | 0.012 | 13.405 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 151 | LEU | 0 | -0.029 | -0.011 | 16.528 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 152 | GLU | -1 | -0.851 | -0.900 | 19.201 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 153 | LEU | 0 | -0.033 | -0.018 | 17.746 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 154 | VAL | 0 | 0.017 | 0.010 | 20.324 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 155 | GLU | -1 | -0.892 | -0.941 | 22.670 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 156 | LYS | 1 | 0.903 | 0.954 | 23.655 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 157 | LEU | 0 | -0.101 | -0.043 | 20.628 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 158 | VAL | 0 | 0.001 | -0.005 | 24.501 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 159 | PRO | 0 | 0.034 | 0.014 | 27.158 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 160 | GLU | -1 | -0.830 | -0.915 | 30.020 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 161 | ALA | 0 | 0.003 | 0.016 | 26.120 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 162 | ALA | 0 | -0.004 | 0.013 | 28.078 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 163 | GLU | -1 | -0.879 | -0.946 | 30.344 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 164 | ILE | 0 | 0.015 | 0.019 | 26.141 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 165 | THR | 0 | -0.032 | -0.039 | 25.959 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 166 | ALA | 0 | -0.036 | -0.024 | 27.765 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 167 | SER | 0 | 0.042 | 0.012 | 30.598 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 168 | VAL | 0 | -0.064 | -0.034 | 25.392 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 169 | LYS | 1 | 0.795 | 0.902 | 27.028 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 170 | ASP | -1 | -0.864 | -0.916 | 29.436 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 171 | LEU | 0 | -0.032 | -0.009 | 28.542 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 172 | PRO | 0 | 0.033 | -0.005 | 31.574 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 173 | GLY | 0 | -0.023 | -0.010 | 31.907 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 174 | LEU | 0 | -0.024 | 0.011 | 25.615 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 175 | LYS | 1 | 0.943 | 0.962 | 27.186 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 176 | THR | 0 | 0.003 | 0.008 | 21.738 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 177 | PRO | 0 | 0.027 | 0.010 | 19.094 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 178 | VAL | 0 | 0.050 | 0.034 | 16.375 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 179 | GLY | 0 | -0.003 | 0.006 | 18.970 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 180 | ARG | 1 | 0.986 | 0.984 | 22.440 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 181 | GLY | 0 | 0.024 | 0.017 | 19.143 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 182 | ARG | 1 | 0.798 | 0.865 | 17.292 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 183 | ALA | 0 | 0.007 | 0.006 | 21.257 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 184 | TRP | 0 | 0.077 | 0.037 | 20.934 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 185 | LEU | 0 | -0.002 | -0.009 | 17.731 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 186 | ARG | 1 | 0.884 | 0.948 | 21.622 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 187 | LEU | 0 | 0.069 | 0.029 | 25.431 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 188 | ALA | 0 | 0.037 | 0.026 | 23.910 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 189 | LEU | 0 | -0.058 | -0.032 | 23.773 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 190 | MET | 0 | -0.027 | 0.009 | 26.130 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 191 | GLN | 0 | 0.023 | 0.027 | 28.734 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 192 | LYS | 1 | 0.844 | 0.939 | 27.861 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 193 | LYS | 1 | 0.925 | 0.966 | 26.522 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 194 | LEU | 0 | -0.003 | -0.001 | 20.238 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 195 | SER | 0 | 0.048 | 0.016 | 20.865 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 196 | GLU | -1 | -0.928 | -0.958 | 21.340 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 197 | TYR | 0 | 0.020 | -0.014 | 21.899 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 198 | MET | 0 | -0.013 | -0.007 | 16.963 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 199 | LYS | 1 | 0.985 | 0.985 | 17.581 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 200 | ALA | 0 | 0.011 | 0.010 | 19.529 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 201 | LEU | 0 | 0.006 | 0.000 | 16.320 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 202 | ILE | 0 | 0.011 | 0.023 | 13.612 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 203 | ASN | 0 | -0.129 | -0.059 | 15.434 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 204 | LYS | 1 | 0.933 | 0.960 | 17.121 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 205 | LYS | 1 | 0.971 | 0.975 | 11.144 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 206 | GLU | -1 | -0.910 | -0.934 | 14.264 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 207 | LEU | 0 | 0.013 | 0.028 | 16.766 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 208 | LEU | 0 | 0.008 | -0.003 | 12.754 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 209 | SER | 0 | -0.049 | -0.038 | 11.940 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 210 | GLU | -1 | -0.968 | -0.977 | 13.021 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 211 | PHE | 0 | -0.021 | -0.037 | 12.952 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 212 | TYR | 0 | -0.092 | -0.065 | 8.026 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 213 | GLU | -1 | -0.861 | -0.936 | 5.207 | 0.583 | 0.641 | -0.001 | -0.014 | -0.042 | 0.000 |
125 | A | 214 | VAL | 0 | -0.006 | -0.021 | 6.297 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 215 | ASN | 0 | -0.005 | 0.008 | 2.494 | -2.168 | 0.074 | 1.344 | -0.994 | -2.592 | -0.006 |
127 | A | 216 | ALA | 0 | 0.028 | 0.013 | 2.550 | -3.095 | -1.525 | 1.423 | -1.189 | -1.803 | -0.015 |
128 | A | 217 | LEU | 0 | 0.014 | -0.005 | 4.896 | -0.657 | -0.598 | -0.001 | -0.008 | -0.050 | 0.000 |
129 | A | 218 | MET | 0 | -0.046 | -0.024 | 6.471 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 219 | MET | 0 | -0.043 | -0.004 | 7.359 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 220 | GLU | -1 | -0.932 | -0.967 | 5.315 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 221 | GLU | -1 | -0.949 | -0.976 | 8.643 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 222 | GLU | -1 | -0.821 | -0.939 | 7.429 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 223 | GLY | 0 | 0.032 | 0.013 | 9.794 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 224 | ALA | 0 | -0.007 | -0.019 | 11.365 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 225 | ILE | 0 | -0.032 | -0.003 | 13.650 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 226 | ILE | 0 | 0.005 | -0.009 | 11.343 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 227 | ALA | 0 | 0.000 | -0.003 | 15.230 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 228 | GLY | 0 | -0.001 | 0.000 | 17.513 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 229 | LEU | 0 | -0.019 | -0.026 | 16.573 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 230 | LEU | 0 | -0.012 | -0.006 | 17.681 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 231 | VAL | 0 | -0.007 | 0.008 | 20.947 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 232 | GLY | 0 | -0.001 | 0.008 | 23.737 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 233 | LEU | 0 | -0.001 | -0.016 | 21.553 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 234 | ASN | 0 | 0.002 | 0.010 | 25.551 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 235 | VAL | 0 | -0.025 | -0.009 | 28.180 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 236 | ILE | 0 | -0.046 | -0.026 | 26.823 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 237 | ASP | -1 | -0.849 | -0.879 | 30.022 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 238 | ALA | 0 | 0.015 | 0.005 | 29.668 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 239 | ASN | 0 | 0.053 | 0.013 | 31.708 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 240 | PHE | 0 | -0.055 | -0.060 | 27.241 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 241 | CYS | 0 | -0.048 | -0.021 | 32.111 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 242 | MET | 0 | 0.009 | 0.004 | 35.341 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 243 | LYS | 1 | 0.899 | 0.941 | 35.991 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 244 | GLY | 0 | 0.029 | 0.010 | 40.147 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 245 | GLU | -1 | -0.905 | -0.963 | 40.709 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 246 | ASP | -1 | -0.946 | -0.969 | 41.185 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 247 | LEU | 0 | -0.124 | -0.065 | 43.957 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 248 | ASP | -1 | -0.933 | -0.948 | 46.978 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 249 | SER | 0 | -0.024 | -0.027 | 49.318 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 250 | GLN | 0 | -0.035 | -0.002 | 52.815 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 251 | VAL | 0 | -0.025 | -0.008 | 55.650 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |