FMODB ID: JMJ19
Calculation Name: 1LTT-A-Xray307
Preferred Name:
Target Type:
Ligand Name: beta-d-glucopyranose
ligand 3-letter code: BGC
PDB ID: 1LTT
Chain ID: A
UniProt ID: P06717
Base Structure: X-ray
Registration Date: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 185 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2083166.523868 |
---|---|
FMO2-HF: Nuclear repulsion | 2008749.331869 |
FMO2-HF: Total energy | -74417.191999 |
FMO2-MP2: Total energy | -74636.653169 |
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:4:ARG )
Summations of interaction energy for
fragment #1(A:4:ARG )
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. |
-13.349 | -0.37500000000004 | 15.032 | -9.766 | -18.24 | -0.063 |
Interaction energy analysis for fragmet #1(A:4:ARG )
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 | 6 | TYR | 0 | -0.013 | -0.013 | 3.142 | -7.360 | -2.995 | 0.263 | -2.037 | -2.591 | 0.001 |
4 | A | 7 | ARG | 1 | 0.820 | 0.880 | 5.759 | 21.904 | 21.904 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 8 | ALA | 0 | -0.017 | 0.018 | 9.295 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | ASP | -1 | -0.768 | -0.891 | 12.238 | -17.419 | -17.419 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | SER | 0 | 0.067 | 0.032 | 14.674 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | ARG | 1 | 0.829 | 0.927 | 15.876 | 16.931 | 16.931 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | PRO | 0 | 0.009 | 0.027 | 15.968 | -1.417 | -1.417 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | PRO | 0 | 0.015 | -0.006 | 14.063 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | ASP | -1 | -0.831 | -0.919 | 15.750 | -14.925 | -14.925 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | GLU | -1 | -0.880 | -0.960 | 19.021 | -14.041 | -14.041 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | ILE | 0 | -0.001 | 0.015 | 12.988 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | LYS | 1 | 0.842 | 0.927 | 16.201 | 18.129 | 18.129 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | ARG | 1 | 0.885 | 0.945 | 17.234 | 13.743 | 13.743 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | SER | 0 | 0.028 | 0.028 | 18.160 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | GLY | 0 | 0.014 | 0.016 | 16.993 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | GLY | 0 | -0.007 | -0.027 | 13.469 | -1.137 | -1.137 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | LEU | 0 | -0.073 | -0.017 | 10.434 | 1.075 | 1.075 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | MET | 0 | 0.012 | 0.042 | 14.332 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | PRO | 0 | 0.027 | -0.003 | 17.139 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | ARG | 1 | 0.931 | 0.967 | 18.837 | 11.833 | 11.833 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | GLY | 0 | 0.003 | 0.017 | 22.103 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | HIS | 1 | 0.831 | 0.924 | 20.249 | 14.290 | 14.290 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | ASN | 0 | 0.005 | -0.009 | 22.019 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | GLU | -1 | -0.905 | -0.951 | 21.229 | -13.079 | -13.079 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | TYR | 0 | -0.037 | -0.034 | 15.567 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | PHE | 0 | -0.037 | -0.049 | 17.148 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | ASP | -1 | -0.869 | -0.920 | 21.766 | -11.124 | -11.124 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | ARG | 1 | 0.962 | 0.965 | 21.812 | 12.805 | 12.805 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | GLY | 0 | 0.006 | 0.016 | 26.989 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | THR | 0 | -0.007 | 0.003 | 27.544 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | GLN | 0 | -0.062 | -0.028 | 27.035 | -0.716 | -0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | MET | 0 | -0.004 | 0.007 | 20.160 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | ASN | 0 | -0.033 | -0.014 | 25.335 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | ILE | 0 | -0.051 | -0.032 | 20.292 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | ASN | 0 | 0.059 | 0.031 | 22.291 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | LEU | 0 | 0.010 | 0.016 | 16.763 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | TYR | 0 | 0.049 | 0.014 | 20.561 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | ASP | -1 | -0.889 | -0.955 | 22.932 | -10.859 | -10.859 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | HIS | 1 | 0.760 | 0.894 | 15.674 | 15.873 | 15.873 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | ALA | 0 | -0.023 | -0.035 | 19.174 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | ARG | 1 | 0.908 | 0.974 | 20.121 | 10.847 | 10.847 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | GLY | 0 | 0.021 | 0.036 | 23.263 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | THR | 0 | 0.005 | 0.003 | 21.923 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | GLN | 0 | 0.024 | 0.008 | 20.892 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | THR | 0 | 0.031 | 0.021 | 22.449 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | GLY | 0 | 0.024 | 0.016 | 21.846 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | PHE | 0 | -0.055 | -0.038 | 17.843 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | VAL | 0 | 0.049 | 0.037 | 13.420 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | ARG | 1 | 0.875 | 0.918 | 16.651 | 14.159 | 14.159 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | TYR | 0 | -0.073 | -0.043 | 16.270 | -1.009 | -1.009 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | ASP | -1 | -0.800 | -0.905 | 18.016 | -11.967 | -11.967 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | ASP | -1 | -0.815 | -0.903 | 20.310 | -12.324 | -12.324 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | GLY | 0 | 0.053 | 0.014 | 20.147 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | TYR | 0 | 0.031 | 0.010 | 15.180 | -0.625 | -0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | VAL | 0 | -0.040 | -0.014 | 12.302 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | SER | 0 | -0.022 | -0.014 | 12.322 | -1.206 | -1.206 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | THR | 0 | -0.084 | -0.050 | 7.426 | -1.568 | -1.568 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | SER | 0 | 0.036 | 0.020 | 8.269 | 2.179 | 2.179 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | LEU | 0 | 0.096 | 0.040 | 6.037 | -4.448 | -4.448 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | SER | 0 | 0.009 | 0.018 | 5.641 | -2.006 | -2.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | LEU | 0 | 0.054 | 0.036 | 6.478 | 1.222 | 1.222 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | ARG | 1 | 0.992 | 0.999 | 7.789 | 19.880 | 19.880 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | SER | 0 | -0.002 | -0.034 | 10.227 | 1.809 | 1.809 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | ALA | 0 | 0.027 | 0.023 | 8.816 | 1.013 | 1.013 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | HIS | 0 | -0.039 | -0.027 | 10.822 | 0.836 | 0.836 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | LEU | 0 | -0.042 | -0.020 | 13.287 | 1.132 | 1.132 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | ALA | 0 | 0.044 | 0.027 | 13.882 | 0.950 | 0.950 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | GLY | 0 | 0.024 | 0.002 | 14.663 | 0.701 | 0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | GLN | 0 | 0.030 | 0.026 | 16.046 | 0.673 | 0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | SER | 0 | -0.012 | 0.002 | 18.934 | 0.943 | 0.943 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | ILE | 0 | -0.017 | -0.011 | 17.989 | 0.554 | 0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | LEU | 0 | -0.061 | -0.037 | 16.671 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | SER | 0 | 0.014 | 0.005 | 20.556 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | GLY | 0 | -0.025 | 0.009 | 22.106 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | TYR | 0 | 0.024 | 0.021 | 21.054 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | SER | 0 | -0.027 | -0.024 | 22.110 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | THR | 0 | -0.067 | -0.045 | 18.300 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | TYR | 0 | -0.005 | 0.002 | 14.427 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | TYR | 0 | 0.013 | -0.003 | 12.670 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | ILE | 0 | 0.021 | 0.021 | 7.714 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | TYR | 0 | -0.045 | -0.050 | 7.946 | -1.847 | -1.847 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | VAL | 0 | 0.004 | 0.008 | 2.402 | -2.263 | -1.501 | 1.694 | -0.509 | -1.946 | -0.001 |
85 | A | 88 | ILE | 0 | -0.024 | -0.029 | 3.232 | -2.329 | -1.304 | 0.041 | -0.339 | -0.727 | -0.002 |
86 | A | 89 | ALA | 0 | -0.013 | 0.000 | 2.206 | -14.679 | -11.547 | 5.048 | -3.735 | -4.446 | -0.025 |
87 | A | 90 | THR | 0 | 0.010 | 0.009 | 2.475 | 6.831 | 7.340 | 0.385 | 0.109 | -1.003 | -0.002 |
88 | A | 91 | ALA | 0 | -0.001 | -0.013 | 5.121 | -0.897 | -0.844 | 0.000 | -0.005 | -0.048 | 0.000 |
89 | A | 92 | PRO | 0 | 0.055 | 0.025 | 8.633 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | ASN | 0 | 0.036 | 0.029 | 10.351 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | MET | 0 | -0.106 | -0.040 | 6.534 | 1.274 | 1.274 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | PHE | 0 | 0.114 | 0.062 | 10.610 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | ASN | 0 | 0.035 | 0.004 | 10.291 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | VAL | 0 | 0.041 | 0.004 | 11.882 | 1.012 | 1.012 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | ASN | 0 | 0.015 | 0.007 | 14.493 | 1.248 | 1.248 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | ASP | -1 | -0.904 | -0.937 | 13.408 | -16.611 | -16.611 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | VAL | 0 | -0.056 | -0.024 | 15.728 | 0.604 | 0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | LEU | 0 | -0.013 | -0.005 | 18.289 | 0.704 | 0.704 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | GLY | 0 | 0.056 | 0.037 | 19.485 | 0.656 | 0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | VAL | 0 | -0.009 | -0.008 | 21.037 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | TYR | 0 | -0.041 | -0.014 | 23.709 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | SER | 0 | -0.076 | -0.048 | 18.149 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | PRO | 0 | 0.025 | -0.001 | 20.828 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | HIS | 0 | -0.042 | -0.001 | 19.154 | 0.685 | 0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | PRO | 0 | 0.019 | 0.013 | 18.263 | -0.801 | -0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | TYR | 0 | -0.012 | -0.022 | 17.057 | -0.733 | -0.733 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | GLU | -1 | -0.920 | -0.955 | 15.818 | -15.160 | -15.160 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | GLN | 0 | -0.125 | -0.059 | 11.958 | -1.616 | -1.616 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | GLU | -1 | -0.781 | -0.884 | 11.181 | -18.459 | -18.459 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | VAL | 0 | -0.017 | -0.010 | 7.402 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | SER | 0 | -0.024 | 0.004 | 10.202 | -0.480 | -0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | ALA | 0 | 0.022 | 0.004 | 10.480 | -0.414 | -0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | LEU | 0 | -0.007 | 0.005 | 12.149 | 0.974 | 0.974 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | GLY | 0 | 0.039 | 0.005 | 15.447 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | GLY | 0 | -0.028 | -0.011 | 14.573 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | ILE | 0 | -0.050 | -0.020 | 8.788 | -1.152 | -1.152 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | PRO | 0 | 0.041 | 0.022 | 11.295 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | TYR | 0 | 0.049 | 0.003 | 10.857 | -2.474 | -2.474 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | SER | 0 | -0.024 | -0.017 | 10.061 | -2.044 | -2.044 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | GLN | 0 | 0.003 | 0.008 | 6.513 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | ILE | 0 | -0.019 | 0.003 | 5.801 | -6.540 | -6.540 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | TYR | 0 | 0.006 | -0.006 | 2.960 | -4.355 | -2.128 | 3.323 | -1.243 | -4.308 | -0.007 |
123 | A | 126 | GLY | 0 | 0.031 | 0.001 | 5.367 | 3.554 | 3.626 | 0.000 | -0.002 | -0.069 | 0.000 |
124 | A | 127 | TRP | 0 | 0.025 | 0.017 | 7.500 | -1.457 | -1.457 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | TYR | 0 | 0.031 | 0.029 | 6.811 | -1.471 | -1.471 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | ARG | 1 | 0.932 | 0.962 | 11.403 | 16.017 | 16.017 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | VAL | 0 | -0.004 | 0.013 | 14.019 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | ASN | 0 | 0.018 | -0.001 | 16.481 | 0.802 | 0.802 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | PHE | 0 | 0.038 | 0.009 | 20.257 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | GLY | 0 | 0.037 | 0.022 | 19.069 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | VAL | 0 | -0.016 | -0.001 | 18.617 | -0.512 | -0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | ILE | 0 | -0.040 | -0.030 | 11.938 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | ASP | -1 | -0.908 | -0.945 | 15.483 | -17.077 | -17.077 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | GLU | -1 | -0.926 | -0.978 | 12.894 | -18.507 | -18.507 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | ARG | 1 | 0.925 | 0.968 | 12.171 | 16.666 | 16.666 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | LEU | 0 | -0.068 | -0.027 | 5.596 | -1.045 | -1.045 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | HIS | 0 | -0.023 | -0.003 | 10.058 | 2.215 | 2.215 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | ARG | 1 | 0.913 | 0.947 | 5.239 | 36.158 | 36.158 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | ASN | 0 | -0.003 | -0.002 | 8.298 | 5.180 | 5.180 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | ARG | 1 | 0.969 | 0.964 | 9.215 | 15.738 | 15.738 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | GLU | -1 | -0.931 | -0.969 | 11.420 | -19.423 | -19.423 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | TYR | 0 | -0.012 | 0.033 | 2.048 | -12.875 | -12.337 | 4.278 | -1.986 | -2.831 | -0.027 |
143 | A | 146 | ARG | 1 | 0.931 | 0.946 | 7.662 | 23.564 | 23.564 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | ASP | -1 | -0.821 | -0.913 | 4.632 | -45.721 | -45.639 | 0.000 | -0.005 | -0.076 | 0.000 |
145 | A | 148 | ARG | 1 | 0.940 | 0.955 | 6.393 | 19.897 | 19.897 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | TYR | 0 | -0.047 | -0.017 | 8.755 | 0.831 | 0.831 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | TYR | 0 | 0.089 | 0.019 | 4.259 | 1.005 | 1.102 | 0.000 | -0.010 | -0.088 | 0.000 |
148 | A | 151 | ARG | 1 | 0.796 | 0.914 | 4.626 | 28.163 | 28.275 | 0.000 | -0.004 | -0.107 | 0.000 |
149 | A | 152 | ASN | 0 | 0.037 | 0.013 | 5.549 | -2.172 | -2.172 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | LEU | 0 | -0.032 | 0.017 | 6.881 | 3.210 | 3.210 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | ASN | 0 | 0.024 | -0.002 | 6.366 | -4.051 | -4.051 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | ILE | 0 | -0.005 | -0.014 | 5.710 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | ALA | 0 | 0.001 | 0.013 | 8.598 | 0.929 | 0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | PRO | 0 | -0.017 | -0.006 | 12.454 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | ALA | 0 | 0.043 | 0.005 | 14.291 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | GLU | -1 | -0.926 | -0.972 | 16.342 | -12.915 | -12.915 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | ASP | -1 | -0.916 | -0.942 | 16.907 | -14.853 | -14.853 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | GLY | 0 | -0.050 | -0.042 | 17.891 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | TYR | 0 | 0.016 | 0.019 | 18.769 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | ARG | 1 | 1.000 | 1.004 | 20.738 | 13.274 | 13.274 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | LEU | 0 | -0.129 | -0.067 | 18.898 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | ALA | 0 | 0.001 | 0.010 | 21.325 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | GLY | 0 | 0.012 | -0.003 | 22.339 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | PHE | 0 | 0.007 | 0.007 | 24.063 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | PRO | 0 | 0.052 | 0.023 | 27.246 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | PRO | 0 | 0.061 | 0.015 | 30.843 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | ASP | -1 | -0.945 | -0.950 | 33.380 | -8.267 | -8.267 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | HIS | 0 | -0.003 | 0.005 | 28.214 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | GLN | 0 | 0.031 | 0.007 | 31.527 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | ALA | 0 | 0.065 | 0.034 | 27.127 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | TRP | 0 | -0.064 | -0.029 | 25.810 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | ARG | 1 | 0.815 | 0.902 | 30.447 | 8.664 | 8.664 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | GLU | -1 | -0.885 | -0.954 | 28.957 | -9.239 | -9.239 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | GLU | -1 | -0.921 | -0.943 | 28.152 | -9.648 | -9.648 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | PRO | 0 | -0.028 | -0.037 | 22.823 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 179 | TRP | 0 | -0.038 | -0.037 | 22.332 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 180 | ILE | 0 | 0.023 | 0.025 | 26.447 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 181 | HIS | 0 | -0.051 | -0.015 | 27.685 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 182 | HIS | 0 | -0.075 | -0.039 | 23.875 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 183 | ALA | 0 | 0.044 | 0.021 | 27.136 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 184 | PRO | 0 | -0.041 | -0.023 | 27.438 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 185 | GLN | 0 | -0.016 | -0.009 | 30.141 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 186 | GLY | 0 | -0.022 | -0.015 | 33.955 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 187 | CYS | 0 | -0.107 | -0.038 | 29.830 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 188 | GLY | -1 | -0.886 | -0.935 | 33.007 | -8.265 | -8.265 | 0.000 | 0.000 | 0.000 | 0.000 |