FMODB ID: 17J2Z
Calculation Name: 5H4U-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5H4U
Chain ID: A
UniProt ID: D3GDK4
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 | 201 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2312918.49571 |
---|---|
FMO2-HF: Nuclear repulsion | 2231338.050657 |
FMO2-HF: Total energy | -81580.445053 |
FMO2-MP2: Total energy | -81805.397781 |
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:1:LEU)
Summations of interaction energy for
fragment #1(A:1:LEU)
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. |
-6.961 | -0.271 | 5.121 | -4.364 | -7.447 | -0.031 |
Interaction energy analysis for fragmet #1(A:1:LEU)
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 | 3 | SER | 0 | -0.029 | -0.020 | 3.493 | -1.197 | 0.977 | 0.012 | -0.963 | -1.223 | 0.002 |
4 | A | 4 | GLY | 0 | 0.043 | 0.031 | 5.165 | 0.125 | 0.162 | -0.001 | -0.003 | -0.034 | 0.000 |
5 | A | 5 | SER | 0 | 0.001 | -0.001 | 8.856 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | GLY | 0 | 0.036 | 0.005 | 12.336 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | VAL | 0 | -0.002 | 0.016 | 14.268 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | THR | 0 | -0.044 | -0.069 | 16.307 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | THR | 0 | 0.017 | 0.012 | 18.676 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ARG | 1 | 0.794 | 0.909 | 21.300 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | TYR | 0 | -0.016 | -0.004 | 20.450 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | TRP | 0 | 0.014 | -0.027 | 23.707 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ASP | -1 | -0.776 | -0.895 | 26.187 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | CYS | 0 | -0.094 | -0.043 | 27.321 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | CYS | 0 | -0.066 | -0.013 | 26.053 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | LYS | 1 | 0.846 | 0.938 | 24.328 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | PRO | 0 | -0.009 | 0.012 | 20.140 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | SER | 0 | 0.010 | -0.038 | 18.114 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | CYS | 0 | -0.019 | -0.015 | 9.647 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | SER | 0 | -0.055 | -0.051 | 18.069 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | TRP | 0 | -0.020 | -0.006 | 20.938 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | GLY | 0 | 0.018 | 0.003 | 20.364 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | 0.006 | -0.004 | 19.909 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LYS | 1 | 0.897 | 0.972 | 16.780 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ALA | 0 | 0.008 | -0.009 | 12.539 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | SER | 0 | -0.002 | 0.014 | 13.065 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | VAL | 0 | -0.010 | -0.021 | 13.416 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | THR | 0 | 0.016 | 0.012 | 15.754 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | LYS | 1 | 0.910 | 0.956 | 18.550 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | PRO | 0 | 0.046 | 0.023 | 18.624 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | VAL | 0 | -0.011 | -0.005 | 17.350 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ARG | 1 | 0.849 | 0.948 | 19.897 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | THR | 0 | 0.049 | 0.020 | 23.283 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | CYS | 0 | -0.139 | -0.061 | 24.946 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | LYS | 1 | 1.019 | 1.012 | 29.298 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ALA | 0 | 0.079 | 0.036 | 32.246 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ASN | 0 | 0.007 | 0.023 | 33.811 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | GLY | 0 | 0.085 | 0.045 | 30.432 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ASN | 0 | 0.015 | 0.002 | 29.747 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | THR | 0 | 0.025 | -0.002 | 30.608 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | THR | 0 | 0.013 | -0.001 | 27.769 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ILE | 0 | -0.043 | -0.001 | 29.219 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ASP | -1 | -0.817 | -0.912 | 28.958 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | SER | 0 | -0.002 | 0.001 | 24.826 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ASN | 0 | -0.014 | -0.020 | 26.280 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | THR | 0 | -0.052 | -0.016 | 28.581 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLN | 0 | 0.102 | 0.059 | 29.344 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | SER | 0 | 0.032 | -0.002 | 27.983 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | GLY | 0 | 0.042 | 0.035 | 30.068 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | ASN | 0 | -0.063 | -0.030 | 28.272 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | GLY | 0 | 0.022 | 0.015 | 32.531 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | GLY | 0 | -0.055 | -0.024 | 33.653 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | SER | 0 | -0.003 | -0.011 | 33.615 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | SER | 0 | -0.050 | -0.013 | 28.381 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | TYR | 0 | 0.005 | -0.038 | 28.950 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | VAL | 0 | 0.020 | 0.025 | 23.558 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | ASN | 0 | 0.034 | -0.012 | 25.714 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | ASP | -1 | -0.903 | -0.973 | 24.198 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | GLN | 0 | -0.116 | -0.051 | 20.491 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | GLN | 0 | 0.060 | 0.036 | 22.178 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | PRO | 0 | -0.026 | 0.001 | 20.749 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | PHE | 0 | -0.028 | -0.029 | 18.723 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | THR | 0 | 0.022 | 0.006 | 20.440 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | GLN | 0 | -0.001 | 0.005 | 18.048 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | GLY | 0 | 0.030 | 0.023 | 19.710 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | ASN | 0 | 0.012 | -0.007 | 20.566 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | VAL | 0 | -0.031 | 0.004 | 14.697 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | GLY | 0 | 0.049 | 0.025 | 17.327 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | TYR | 0 | -0.007 | -0.017 | 13.804 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | GLY | 0 | 0.054 | 0.013 | 16.020 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | PHE | 0 | -0.019 | 0.003 | 15.972 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ALA | 0 | 0.017 | 0.009 | 14.835 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | ALA | 0 | -0.017 | 0.001 | 16.046 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | ALA | 0 | -0.001 | -0.004 | 12.542 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | SER | 0 | 0.023 | 0.014 | 14.399 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | ILE | 0 | -0.034 | -0.020 | 8.133 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | SER | 0 | 0.001 | -0.021 | 10.474 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | GLY | 0 | 0.018 | 0.027 | 11.788 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | GLN | 0 | 0.008 | -0.003 | 5.544 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | PRO | 0 | 0.020 | 0.021 | 10.357 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | GLU | -1 | -0.684 | -0.814 | 11.315 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | SER | 0 | -0.002 | 0.003 | 12.262 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | GLN | 0 | -0.030 | -0.033 | 5.333 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | THR | 0 | 0.025 | 0.029 | 7.361 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | CYS | 0 | -0.087 | -0.006 | 11.686 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | ALA | 0 | 0.012 | 0.007 | 6.998 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | CYS | 0 | -0.069 | -0.021 | 7.280 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | TYR | 0 | 0.053 | 0.014 | 6.019 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | GLU | -1 | -0.921 | -0.950 | 7.226 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | MET | 0 | 0.009 | 0.006 | 8.663 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | THR | 0 | -0.078 | -0.039 | 11.425 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | PHE | 0 | 0.021 | -0.008 | 13.903 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | THR | 0 | -0.028 | -0.035 | 16.029 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | ASN | 0 | 0.067 | 0.049 | 18.445 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | THR | 0 | 0.042 | 0.047 | 21.998 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | ALA | 0 | 0.039 | 0.011 | 24.332 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | ILE | 0 | -0.042 | -0.012 | 20.749 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | SER | 0 | -0.053 | -0.022 | 20.325 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | GLY | 0 | 0.021 | 0.007 | 18.152 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | GLN | 0 | -0.053 | -0.026 | 17.781 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | LYS | 1 | 0.969 | 0.985 | 12.361 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | MET | 0 | -0.020 | 0.000 | 14.090 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | ILE | 0 | -0.011 | -0.006 | 10.125 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | VAL | 0 | 0.027 | 0.011 | 11.676 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | GLN | 0 | 0.008 | 0.015 | 11.404 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | VAL | 0 | 0.005 | 0.010 | 11.081 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | THR | 0 | -0.018 | -0.024 | 13.377 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | ASN | 0 | 0.070 | 0.032 | 16.267 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | THR | 0 | 0.012 | -0.012 | 16.124 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | GLY | 0 | -0.001 | 0.012 | 17.349 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | SER | 0 | -0.011 | -0.014 | 19.466 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | ASP | -1 | -0.930 | -0.959 | 18.471 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | LEU | 0 | -0.023 | -0.005 | 19.390 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | ASN | 0 | 0.025 | 0.010 | 18.239 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | GLY | 0 | 0.037 | 0.033 | 15.667 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | ASN | 0 | -0.035 | -0.027 | 11.014 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | HIS | 0 | -0.002 | -0.004 | 13.940 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | PHE | 0 | -0.012 | -0.019 | 9.865 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | ASP | -1 | -0.831 | -0.902 | 16.029 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | LEU | 0 | -0.011 | -0.029 | 17.337 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | MET | 0 | -0.001 | 0.005 | 19.506 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | ILE | 0 | -0.019 | -0.019 | 21.699 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | PRO | 0 | -0.051 | -0.004 | 24.662 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | GLY | 0 | 0.067 | 0.021 | 28.147 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | GLY | 0 | -0.033 | -0.007 | 27.251 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | GLY | 0 | 0.056 | 0.033 | 28.204 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | VAL | 0 | -0.070 | -0.014 | 28.015 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | GLY | 0 | 0.062 | 0.030 | 27.700 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | ILE | 0 | 0.044 | 0.023 | 25.900 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | PHE | 0 | 0.010 | 0.014 | 25.282 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | ASN | 0 | 0.036 | -0.014 | 29.646 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | GLY | 0 | 0.039 | 0.014 | 30.698 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 137 | GLN | 0 | -0.039 | 0.000 | 33.400 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 138 | SER | 0 | 0.028 | 0.040 | 35.629 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 139 | GLN | 0 | 0.007 | -0.004 | 30.753 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 140 | TRP | 0 | -0.059 | -0.052 | 31.464 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 141 | GLY | 0 | 0.013 | 0.022 | 36.782 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 142 | ALA | 0 | -0.056 | -0.015 | 35.924 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 143 | PRO | 0 | 0.064 | 0.012 | 37.701 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 144 | SER | 0 | 0.063 | 0.025 | 37.687 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 145 | ASN | 0 | -0.078 | -0.033 | 36.463 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 146 | GLY | 0 | 0.030 | 0.011 | 33.988 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 147 | TRP | 0 | 0.005 | -0.016 | 31.117 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 148 | GLY | 0 | 0.015 | 0.013 | 34.144 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 149 | GLN | 0 | 0.022 | 0.009 | 33.680 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 150 | ARG | 1 | 0.884 | 0.935 | 32.040 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 151 | TYR | 0 | 0.015 | -0.010 | 28.142 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 152 | GLY | 0 | 0.048 | 0.029 | 28.977 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 153 | GLY | 0 | 0.009 | 0.001 | 30.007 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 154 | ILE | 0 | -0.036 | -0.020 | 32.095 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 155 | SER | 0 | 0.022 | 0.009 | 32.876 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 156 | SER | 0 | -0.003 | 0.003 | 34.798 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 157 | GLN | 0 | 0.004 | -0.003 | 33.765 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 158 | SER | 0 | 0.023 | 0.012 | 34.970 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 159 | GLU | -1 | -0.803 | -0.916 | 36.804 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 160 | CYS | 0 | -0.071 | -0.030 | 26.983 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 161 | ASN | 0 | -0.082 | -0.048 | 35.405 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 162 | GLN | 0 | -0.021 | -0.010 | 37.967 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 163 | LEU | 0 | -0.016 | 0.012 | 31.921 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 164 | PRO | 0 | 0.051 | 0.033 | 33.888 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 165 | THR | 0 | 0.052 | -0.010 | 34.664 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 166 | SER | 0 | -0.023 | -0.009 | 32.214 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 167 | LEU | 0 | -0.012 | -0.005 | 28.655 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 168 | ARG | 1 | 0.907 | 0.968 | 30.147 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 169 | ALA | 0 | -0.003 | 0.013 | 28.432 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 170 | GLY | 0 | 0.048 | 0.020 | 26.167 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 172 | ASN | 0 | 0.046 | 0.007 | 29.167 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 173 | TRP | 0 | -0.019 | -0.005 | 19.976 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 174 | ARG | 1 | 0.845 | 0.910 | 25.562 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 175 | PHE | 0 | 0.029 | 0.000 | 26.608 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 176 | GLY | 0 | 0.002 | 0.021 | 28.222 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 177 | TRP | 0 | -0.053 | -0.038 | 18.167 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 178 | PHE | 0 | -0.032 | -0.012 | 20.408 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 179 | LYS | 1 | 0.959 | 0.980 | 24.087 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 180 | ASN | 0 | -0.006 | -0.005 | 27.244 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 181 | ALA | 0 | -0.031 | 0.007 | 23.847 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 182 | ASP | -1 | -0.865 | -0.943 | 25.626 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 183 | ASN | 0 | -0.009 | -0.003 | 22.465 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 184 | PRO | 0 | -0.025 | 0.006 | 19.888 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 185 | SER | 0 | 0.039 | 0.030 | 18.036 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 186 | MET | 0 | -0.036 | -0.006 | 11.842 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 187 | LYS | 1 | 0.980 | 1.011 | 10.931 | 0.692 | 0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 188 | PHE | 0 | 0.009 | -0.019 | 7.232 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 189 | THR | 0 | -0.001 | -0.018 | 3.027 | -0.869 | -0.372 | 0.145 | -0.115 | -0.527 | 0.000 |
185 | A | 190 | GLN | 0 | 0.023 | 0.028 | 2.269 | -1.557 | 1.106 | 3.610 | -2.256 | -4.017 | -0.017 |
186 | A | 191 | VAL | 0 | -0.005 | 0.001 | 2.488 | -2.452 | -1.200 | 1.356 | -1.024 | -1.584 | -0.016 |
187 | A | 192 | ARG | 1 | 0.930 | 0.949 | 4.727 | -0.524 | -0.457 | -0.001 | -0.003 | -0.062 | 0.000 |
188 | A | 194 | PRO | 0 | 0.059 | 0.036 | 10.344 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 195 | THR | 0 | 0.079 | 0.019 | 12.877 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 196 | ILE | 0 | -0.027 | 0.007 | 16.009 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 197 | LEU | 0 | 0.023 | 0.016 | 13.091 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 198 | THR | 0 | 0.023 | 0.006 | 13.885 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 199 | GLN | 0 | 0.001 | -0.003 | 16.735 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 200 | LYS | 1 | 0.862 | 0.953 | 19.616 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 201 | SER | 0 | -0.051 | -0.060 | 16.357 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 202 | GLN | 0 | -0.027 | -0.014 | 19.224 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 204 | VAL | 0 | 0.020 | -0.006 | 13.370 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 205 | ARG | 1 | 0.874 | 0.925 | 7.541 | -1.388 | -1.388 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 206 | THR | 0 | 0.037 | -0.001 | 12.071 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 207 | PRO | 0 | -0.066 | -0.003 | 11.105 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 208 | GLY | 0 | 0.006 | 0.026 | 7.392 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |