FMODB ID: 94RR2
Calculation Name: 5DMX-E-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5DMX
Chain ID: E
UniProt ID: B2I1J3
Base Structure: X-ray
Registration Date: 2023-06-22
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 | 203 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2156184.177874 |
---|---|
FMO2-HF: Nuclear repulsion | 2080116.496646 |
FMO2-HF: Total energy | -76067.681228 |
FMO2-MP2: Total energy | -76291.15039 |
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(E:4:ALA)
Summations of interaction energy for
fragment #1(E:4:ALA)
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. |
-12.23 | -6.636 | 2.639 | -3.131 | -5.102 | -0.011 |
Interaction energy analysis for fragmet #1(E:4:ALA)
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 | E | 6 | LYS | 1 | 0.898 | 0.964 | 2.408 | -4.887 | -2.870 | 1.144 | -1.337 | -1.824 | 0.002 |
4 | E | 7 | PHE | 0 | 0.024 | 0.008 | 2.435 | -1.135 | -0.182 | 0.534 | -0.351 | -1.136 | 0.001 |
5 | E | 8 | GLY | 0 | 0.050 | 0.040 | 5.499 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | E | 9 | LYS | 1 | 0.896 | 0.961 | 6.905 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | E | 10 | VAL | 0 | 0.005 | 0.005 | 6.665 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | E | 11 | ALA | 0 | 0.019 | 0.017 | 9.606 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | E | 12 | VAL | 0 | 0.002 | -0.010 | 11.508 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | E | 13 | LEU | 0 | -0.018 | -0.009 | 13.801 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | E | 14 | LEU | 0 | -0.029 | -0.014 | 17.270 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | E | 15 | GLY | 0 | 0.047 | 0.020 | 19.656 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | E | 16 | GLY | 0 | -0.001 | -0.006 | 23.326 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | E | 17 | LYS | 1 | 0.927 | 0.954 | 25.224 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | E | 18 | SER | 0 | -0.123 | -0.067 | 27.586 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | E | 19 | ALA | 0 | 0.037 | 0.003 | 29.978 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | E | 20 | GLU | -1 | -0.933 | -0.966 | 27.177 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | E | 21 | ARG | 1 | 0.861 | 0.926 | 25.730 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | E | 22 | ALA | 0 | 0.018 | -0.004 | 25.319 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | E | 23 | VAL | 0 | 0.037 | 0.018 | 24.374 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | E | 24 | SER | 0 | -0.009 | -0.009 | 21.432 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | E | 25 | LEU | 0 | -0.001 | 0.001 | 20.732 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | E | 26 | ASP | -1 | -0.901 | -0.939 | 20.537 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | E | 27 | SER | 0 | -0.074 | -0.056 | 19.135 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | E | 28 | GLY | 0 | 0.029 | -0.005 | 16.651 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | E | 29 | GLN | 0 | -0.020 | -0.013 | 15.499 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | E | 30 | ALA | 0 | -0.018 | 0.008 | 15.644 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | E | 31 | VAL | 0 | -0.001 | -0.009 | 11.824 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | E | 32 | LEU | 0 | -0.007 | -0.002 | 11.192 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | E | 33 | ASP | -1 | -0.885 | -0.946 | 10.906 | -0.725 | -0.725 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | E | 34 | ALA | 0 | -0.041 | -0.024 | 10.972 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | E | 35 | LEU | 0 | -0.030 | -0.016 | 6.514 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | E | 36 | LEU | 0 | -0.001 | 0.003 | 6.179 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | E | 37 | ARG | 1 | 0.853 | 0.930 | 7.282 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | E | 38 | SER | 0 | -0.069 | -0.026 | 4.837 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | E | 39 | GLY | 0 | -0.038 | -0.012 | 3.143 | -2.642 | -1.401 | 0.148 | -0.577 | -0.812 | -0.005 |
37 | E | 40 | VAL | 0 | -0.027 | -0.009 | 2.661 | -3.305 | -2.022 | 0.796 | -0.900 | -1.179 | -0.009 |
38 | E | 41 | GLN | 0 | -0.024 | -0.019 | 3.670 | 0.934 | 1.034 | 0.017 | 0.034 | -0.151 | 0.000 |
39 | E | 42 | ALA | 0 | -0.001 | 0.003 | 6.901 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | E | 43 | GLU | -1 | -0.833 | -0.912 | 9.043 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | E | 44 | ALA | 0 | 0.000 | 0.010 | 12.843 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | E | 45 | PHE | 0 | -0.018 | -0.011 | 15.861 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | E | 46 | ASP | -1 | -0.695 | -0.845 | 18.187 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | E | 47 | PRO | 0 | -0.033 | -0.026 | 21.193 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | E | 48 | GLN | 0 | -0.159 | -0.065 | 23.659 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | E | 49 | ASP | -1 | -0.892 | -0.939 | 24.570 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | E | 50 | ARG | 1 | 0.835 | 0.908 | 17.681 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | E | 51 | SER | 0 | 0.020 | -0.003 | 24.273 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | E | 52 | VAL | 0 | 0.057 | 0.005 | 22.673 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | E | 53 | THR | 0 | 0.013 | 0.017 | 22.512 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | E | 54 | GLU | -1 | -0.900 | -0.941 | 21.046 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | E | 55 | LEU | 0 | -0.005 | -0.012 | 17.257 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | E | 56 | VAL | 0 | 0.006 | 0.006 | 17.580 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | E | 57 | ASN | 0 | -0.110 | -0.046 | 17.265 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | E | 58 | TYR | 0 | -0.095 | -0.049 | 12.384 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | E | 59 | ASP | -1 | -0.817 | -0.910 | 10.446 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | E | 60 | ARG | 1 | 0.805 | 0.885 | 7.753 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | E | 61 | ALA | 0 | 0.001 | 0.000 | 12.103 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | E | 62 | PHE | 0 | 0.008 | -0.001 | 10.141 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | E | 63 | ILE | 0 | -0.038 | -0.013 | 13.111 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | E | 64 | VAL | 0 | 0.005 | -0.004 | 16.415 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | E | 65 | LEU | 0 | -0.013 | 0.035 | 18.348 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | E | 66 | HIS | 0 | 0.040 | 0.023 | 21.278 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | E | 67 | GLY | 0 | 0.096 | 0.063 | 24.710 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | E | 68 | ARG | 1 | 0.931 | 0.948 | 27.397 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | E | 69 | GLY | 0 | -0.080 | -0.040 | 26.999 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | E | 70 | GLY | 0 | 0.022 | 0.007 | 23.477 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | E | 71 | GLU | -1 | -0.791 | -0.911 | 23.590 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | E | 72 | ASP | -1 | -0.828 | -0.940 | 25.678 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | E | 73 | GLY | 0 | 0.037 | 0.017 | 26.052 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | E | 74 | GLN | 0 | -0.039 | -0.018 | 26.356 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | E | 75 | ILE | 0 | 0.005 | 0.003 | 21.039 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | E | 76 | GLN | 0 | 0.033 | 0.017 | 21.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | E | 77 | GLY | 0 | 0.024 | 0.017 | 22.815 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | E | 78 | VAL | 0 | -0.055 | -0.032 | 22.446 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | E | 79 | LEU | 0 | -0.008 | -0.009 | 17.666 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | E | 80 | GLU | -1 | -0.845 | -0.914 | 20.712 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | E | 81 | TRP | 0 | -0.073 | -0.035 | 22.780 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | E | 82 | LEU | 0 | -0.069 | -0.039 | 20.733 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | E | 83 | ASN | 0 | -0.067 | -0.019 | 20.227 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | E | 84 | ILE | 0 | -0.005 | 0.021 | 15.034 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | E | 85 | PRO | 0 | 0.036 | 0.023 | 13.173 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | E | 86 | TYR | 0 | -0.056 | -0.071 | 14.319 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | E | 87 | THR | 0 | 0.012 | 0.021 | 12.693 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | E | 88 | GLY | 0 | -0.027 | -0.015 | 15.277 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | E | 89 | THR | 0 | 0.010 | 0.021 | 18.435 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | E | 90 | GLY | 0 | 0.162 | 0.089 | 21.958 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | E | 91 | VAL | 0 | 0.007 | 0.011 | 23.347 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | E | 92 | GLN | 0 | -0.008 | -0.007 | 26.384 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | E | 93 | GLY | 0 | 0.081 | 0.027 | 27.079 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | E | 94 | SER | 0 | -0.048 | -0.056 | 24.704 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | E | 95 | ALA | 0 | -0.018 | 0.002 | 26.936 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | E | 96 | ILE | 0 | -0.107 | -0.033 | 30.307 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | E | 97 | GLY | 0 | 0.054 | 0.004 | 29.290 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | E | 98 | MET | 0 | -0.024 | 0.016 | 29.504 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | E | 99 | ASP | -1 | -0.869 | -0.949 | 31.260 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | E | 100 | LYS | 1 | 1.017 | 0.995 | 34.957 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | E | 101 | VAL | 0 | -0.083 | -0.015 | 36.725 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | E | 102 | LYS | 1 | 0.952 | 0.992 | 36.165 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | E | 103 | THR | 0 | -0.009 | 0.001 | 32.637 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | E | 104 | LYS | 1 | 0.946 | 0.965 | 35.536 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | E | 105 | GLN | 0 | -0.018 | -0.014 | 38.931 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | E | 106 | ILE | 0 | 0.014 | 0.013 | 33.917 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | E | 107 | TRP | 0 | -0.028 | -0.004 | 32.322 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | E | 108 | GLN | 0 | -0.019 | -0.020 | 37.925 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | E | 109 | GLY | 0 | -0.015 | -0.012 | 40.930 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | E | 110 | SER | 0 | -0.039 | -0.016 | 37.098 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | E | 111 | ASP | -1 | -0.974 | -0.981 | 39.195 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | E | 112 | LEU | 0 | -0.060 | -0.028 | 35.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | E | 113 | PRO | 0 | -0.031 | 0.001 | 38.695 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | E | 114 | THR | 0 | 0.025 | -0.015 | 39.514 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | E | 115 | ALA | 0 | -0.021 | -0.007 | 41.536 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | E | 116 | PRO | 0 | 0.003 | -0.004 | 43.969 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | E | 117 | TYR | 0 | -0.005 | 0.013 | 43.762 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | E | 184 | PHE | 0 | -0.031 | -0.036 | 33.379 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | E | 185 | THR | 0 | -0.058 | -0.008 | 28.654 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | E | 186 | ILE | 0 | 0.052 | 0.029 | 27.356 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | E | 187 | SER | 0 | -0.023 | -0.014 | 22.928 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | E | 188 | PHE | 0 | -0.008 | -0.021 | 22.528 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | E | 189 | LEU | 0 | 0.066 | 0.020 | 14.754 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | E | 190 | ASN | 0 | 0.010 | 0.004 | 15.507 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | E | 191 | GLY | 0 | 0.037 | 0.024 | 18.152 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | E | 192 | GLN | 0 | -0.054 | -0.021 | 20.219 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | E | 193 | PRO | 0 | -0.056 | -0.020 | 22.563 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | E | 194 | LEU | 0 | -0.028 | -0.014 | 21.104 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | E | 195 | PRO | 0 | 0.032 | 0.022 | 23.864 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | E | 196 | VAL | 0 | -0.008 | 0.012 | 27.037 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | E | 197 | ILE | 0 | -0.054 | -0.016 | 26.062 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | E | 198 | ARG | 1 | 0.930 | 0.965 | 30.494 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | E | 199 | LEU | 0 | -0.004 | -0.015 | 31.114 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | E | 200 | GLN | 0 | 0.009 | 0.015 | 34.748 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | E | 221 | TYR | 0 | 0.094 | 0.027 | 27.284 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | E | 222 | GLY | 0 | -0.085 | -0.039 | 30.958 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | E | 223 | ILE | 0 | 0.041 | 0.028 | 27.425 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | E | 224 | PRO | 0 | 0.039 | -0.001 | 31.228 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | E | 225 | CYS | 0 | 0.066 | 0.063 | 32.315 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | E | 226 | GLY | 0 | 0.046 | 0.063 | 34.626 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | E | 227 | LEU | 0 | -0.155 | -0.139 | 36.274 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | E | 228 | SER | 0 | -0.053 | -0.056 | 37.187 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | E | 229 | GLU | -1 | -0.880 | -0.938 | 33.385 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | E | 230 | THR | 0 | -0.011 | -0.045 | 34.663 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | E | 231 | GLU | -1 | -0.881 | -0.889 | 36.995 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | E | 232 | GLU | -1 | -0.826 | -0.907 | 30.040 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | E | 233 | LYS | 1 | 0.963 | 0.959 | 29.877 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | E | 234 | LYS | 1 | 0.953 | 0.978 | 33.380 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | E | 235 | LEU | 0 | 0.002 | 0.006 | 33.425 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | E | 236 | GLN | 0 | 0.002 | -0.008 | 28.437 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | E | 237 | ALA | 0 | 0.012 | 0.007 | 30.522 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | E | 238 | LEU | 0 | -0.009 | 0.000 | 32.388 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | E | 239 | CYS | 0 | -0.007 | -0.003 | 30.236 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | E | 240 | LEU | 0 | 0.010 | 0.011 | 26.432 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | E | 241 | ARG | 1 | 0.953 | 0.989 | 29.434 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | E | 242 | ALA | 0 | 0.016 | 0.005 | 32.137 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | E | 243 | PHE | 0 | -0.001 | 0.052 | 22.854 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | E | 244 | GLN | 0 | 0.039 | -0.002 | 26.939 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | E | 245 | ALA | 0 | -0.049 | -0.012 | 29.063 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | E | 246 | VAL | 0 | -0.040 | -0.027 | 29.338 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | E | 247 | GLY | 0 | 0.016 | 0.012 | 28.071 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | E | 248 | ALA | 0 | -0.068 | -0.038 | 24.776 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | E | 249 | GLU | -1 | -0.913 | -0.951 | 20.055 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | E | 250 | GLY | 0 | 0.079 | -0.005 | 19.987 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | E | 251 | TRP | 0 | -0.061 | -0.031 | 16.539 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | E | 252 | GLY | 0 | 0.034 | 0.009 | 19.324 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | E | 253 | ARG | 1 | 0.902 | 0.941 | 22.777 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | E | 254 | ILE | 0 | 0.007 | 0.026 | 26.020 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | E | 268 | GLU | -1 | -0.947 | -0.984 | 32.193 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | E | 269 | VAL | 0 | -0.053 | -0.026 | 27.721 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | E | 270 | ASN | 0 | -0.022 | -0.001 | 25.722 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | E | 271 | THR | 0 | 0.006 | -0.005 | 23.369 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | E | 272 | VAL | 0 | 0.013 | 0.018 | 19.057 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | E | 273 | PRO | 0 | -0.037 | -0.007 | 20.174 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | E | 274 | GLY | 0 | -0.007 | 0.007 | 20.753 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | E | 275 | MET | 0 | -0.025 | -0.027 | 15.163 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | E | 276 | THR | 0 | 0.053 | 0.060 | 18.946 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | E | 277 | SER | 0 | 0.064 | 0.003 | 21.696 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | E | 278 | HIS | 0 | -0.059 | -0.026 | 22.795 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | E | 279 | SER | 0 | -0.008 | -0.005 | 22.215 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | E | 280 | LEU | 0 | -0.027 | -0.038 | 23.789 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | E | 281 | VAL | 0 | 0.060 | 0.035 | 19.435 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | E | 282 | PRO | 0 | 0.070 | 0.031 | 18.526 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | E | 283 | LYS | 1 | 0.854 | 0.950 | 19.962 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | E | 284 | ALA | 0 | 0.043 | 0.010 | 23.056 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | E | 285 | ALA | 0 | 0.038 | 0.019 | 17.761 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | E | 286 | LYS | 1 | 0.980 | 0.993 | 19.302 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | E | 287 | ALA | 0 | -0.099 | -0.045 | 20.237 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | E | 288 | VAL | 0 | -0.028 | -0.015 | 20.183 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | E | 289 | GLY | 0 | -0.020 | -0.010 | 19.130 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | E | 290 | TYR | 0 | 0.010 | 0.020 | 13.255 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | E | 291 | SER | 0 | -0.038 | -0.018 | 12.632 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | E | 292 | PHE | 0 | 0.019 | -0.019 | 13.675 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | E | 293 | ASP | -1 | -0.769 | -0.894 | 9.494 | -0.749 | -0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | E | 294 | GLU | -1 | -0.881 | -0.930 | 9.324 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | E | 295 | LEU | 0 | -0.017 | -0.011 | 10.452 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | E | 296 | CYS | 0 | -0.039 | -0.013 | 10.173 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | E | 297 | VAL | 0 | 0.041 | 0.020 | 5.289 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | E | 298 | ALA | 0 | 0.003 | 0.005 | 7.987 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | E | 299 | ILE | 0 | -0.053 | -0.034 | 10.879 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | E | 300 | LEU | 0 | 0.014 | 0.010 | 5.617 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | E | 301 | GLU | -1 | -0.959 | -0.983 | 7.749 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | E | 302 | GLN | 0 | 0.019 | 0.016 | 9.815 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | E | 303 | THR | 0 | -0.056 | -0.007 | 10.035 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | E | 304 | LEU | 0 | -0.063 | -0.031 | 7.121 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | E | 305 | GLU | -1 | -0.946 | -0.952 | 11.764 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |