![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 7676K
Calculation Name: 3HP4-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3HP4
Chain ID: A
UniProt ID: Q1G1I7
Base Structure: X-ray
Registration Date: 2023-09-23
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 | OptAll |
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 | 183 |
LigandCharge | MIR=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2030553.754235 |
---|---|
FMO2-HF: Nuclear repulsion | 1957444.229366 |
FMO2-HF: Total energy | -73109.524869 |
FMO2-MP2: Total energy | -73319.597367 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037474/ligand_interaction/ligand_F037474.png)
Ligand Interaction
![ligand interaction](./Kdata/F037474/ligand_interaction/ligand_interaction_F037474.png)
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:2:ASP)
Summations of interaction energy for
fragment #1(A:2:ASP)
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. |
70.953 | 66.789 | 31.466 | -15.396 | -11.903 | 0.073 |
Interaction energy analysis for fragmet #1(A:2:ASP)
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 | 4 | THR | 0 | 0.015 | -0.009 | 1.612 | -50.023 | -55.148 | 23.255 | -11.045 | -7.085 | 0.099 |
4 | A | 5 | ILE | 0 | -0.048 | -0.022 | 3.741 | -8.693 | -8.261 | 0.025 | -0.191 | -0.266 | 0.003 |
5 | A | 6 | LEU | 0 | 0.000 | 0.001 | 7.415 | -2.866 | -2.866 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | ILE | 0 | -0.010 | -0.004 | 10.258 | -2.107 | -2.107 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | LEU | 0 | 0.008 | 0.002 | 13.268 | -0.946 | -0.946 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | GLY | 0 | 0.073 | 0.011 | 16.248 | -0.645 | -0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | ASP | -1 | -0.800 | -0.889 | 19.572 | 12.899 | 12.899 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | MIR | -1 | -0.758 | -0.856 | 22.371 | 11.833 | 11.833 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | LEU | 0 | -0.088 | -0.035 | 23.533 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | SER | 0 | 0.032 | 0.002 | 18.209 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | ALA | 0 | -0.042 | -0.012 | 19.303 | 0.759 | 0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | ALA | 0 | -0.021 | -0.003 | 21.552 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | TYR | 0 | -0.002 | 0.005 | 23.516 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | GLY | 0 | 0.000 | 0.009 | 26.925 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | LEU | 0 | -0.082 | -0.029 | 25.969 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | GLN | 0 | 0.006 | 0.006 | 25.781 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | GLN | 0 | 0.027 | 0.010 | 18.279 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | GLU | -1 | -0.900 | -0.978 | 20.790 | 13.991 | 13.991 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | GLU | -1 | -0.863 | -0.920 | 22.205 | 11.278 | 11.278 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | GLY | 0 | 0.016 | 0.007 | 21.576 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | TRP | 0 | -0.006 | -0.031 | 15.790 | 0.967 | 0.967 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | VAL | 0 | 0.000 | 0.004 | 14.395 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | LYS | 1 | 0.813 | 0.911 | 15.206 | -14.917 | -14.917 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | LEU | 0 | -0.023 | -0.015 | 16.737 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | LEU | 0 | -0.055 | -0.015 | 13.578 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | GLN | 0 | 0.013 | -0.006 | 9.099 | 1.387 | 1.387 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | ASP | -1 | -0.794 | -0.882 | 13.408 | 16.784 | 16.784 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | LYS | 1 | 0.756 | 0.867 | 15.592 | -16.394 | -16.394 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | TYR | 0 | 0.062 | 0.000 | 10.179 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | ASP | -1 | -0.828 | -0.900 | 11.290 | 25.168 | 25.168 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | ALA | 0 | -0.071 | -0.040 | 12.758 | -0.653 | -0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | GLU | -1 | -0.853 | -0.887 | 13.495 | 16.116 | 16.116 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | GLN | 0 | -0.109 | -0.048 | 11.265 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | SER | 0 | -0.014 | 0.005 | 8.152 | 1.527 | 1.527 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | ASP | -1 | -0.818 | -0.900 | 1.940 | 35.608 | 33.895 | 6.955 | -2.969 | -2.273 | -0.039 |
38 | A | 39 | ILE | 0 | -0.057 | -0.017 | 4.047 | 7.680 | 7.907 | 0.001 | -0.051 | -0.176 | 0.000 |
39 | A | 40 | VAL | 0 | 0.001 | 0.012 | 5.172 | -5.137 | -5.056 | -0.001 | -0.001 | -0.078 | 0.000 |
40 | A | 41 | LEU | 0 | -0.036 | -0.018 | 6.829 | 2.019 | 2.019 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | ILE | 0 | 0.015 | 0.020 | 7.243 | -3.118 | -3.118 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | ASN | 0 | -0.015 | -0.009 | 10.395 | -1.066 | -1.066 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | ALA | 0 | 0.041 | 0.028 | 14.019 | -0.508 | -0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | SER | 0 | -0.014 | -0.015 | 16.125 | -1.118 | -1.118 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | ILE | 0 | -0.052 | -0.019 | 18.987 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | SER | 0 | 0.023 | -0.008 | 22.654 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | GLY | 0 | -0.003 | -0.002 | 25.981 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | GLU | -1 | -0.831 | -0.889 | 22.019 | 13.372 | 13.372 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | THR | 0 | -0.069 | -0.049 | 25.425 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | SER | 0 | 0.035 | -0.015 | 23.903 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | GLY | 0 | 0.010 | -0.003 | 24.454 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | GLY | 0 | -0.070 | -0.023 | 25.649 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | ALA | 0 | 0.116 | 0.055 | 20.219 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | LEU | 0 | -0.038 | -0.012 | 20.857 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | ARG | 1 | 0.822 | 0.900 | 22.724 | -11.610 | -11.610 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | ARG | 1 | 0.816 | 0.893 | 18.835 | -16.222 | -16.222 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | LEU | 0 | 0.009 | 0.009 | 14.875 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | ASP | -1 | -0.813 | -0.881 | 16.187 | 17.265 | 17.265 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | ALA | 0 | 0.043 | 0.022 | 16.304 | 0.869 | 0.869 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | LEU | 0 | -0.033 | -0.015 | 14.107 | 0.611 | 0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | LEU | 0 | -0.022 | -0.016 | 11.777 | 1.966 | 1.966 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | GLU | -1 | -0.948 | -0.975 | 11.413 | 20.523 | 20.523 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | GLN | 0 | -0.078 | -0.038 | 12.719 | 0.497 | 0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | TYR | 0 | -0.061 | -0.048 | 8.645 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | GLU | -1 | -0.939 | -0.948 | 7.297 | 36.703 | 36.703 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | PRO | 0 | -0.057 | -0.002 | 5.815 | 5.722 | 5.722 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | THR | 0 | 0.076 | 0.006 | 2.702 | -2.750 | -0.983 | 1.232 | -1.120 | -1.879 | 0.010 |
68 | A | 69 | HIS | 0 | -0.014 | 0.016 | 5.308 | -4.046 | -3.879 | -0.001 | -0.019 | -0.146 | 0.000 |
69 | A | 70 | VAL | 0 | -0.006 | -0.004 | 7.960 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | LEU | 0 | -0.016 | -0.006 | 11.222 | -1.382 | -1.382 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | ILE | 0 | 0.001 | 0.003 | 13.761 | -0.669 | -0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | GLH | 0 | -0.012 | -0.038 | 17.228 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | LEU | 0 | -0.005 | 0.006 | 20.034 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | GLY | 0 | 0.073 | 0.024 | 22.815 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | ALA | 0 | 0.013 | 0.017 | 26.132 | -0.566 | -0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | ASN | 0 | -0.027 | -0.033 | 26.829 | -0.886 | -0.886 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | ASP | -1 | -0.764 | -0.877 | 27.725 | 11.155 | 11.155 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | GLY | 0 | 0.016 | 0.008 | 30.442 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | LEU | 0 | 0.020 | -0.001 | 31.242 | -0.420 | -0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | ARG | 1 | 0.901 | 0.968 | 31.056 | -10.324 | -10.324 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | GLY | 0 | 0.037 | 0.032 | 35.276 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | PHE | 0 | -0.055 | -0.020 | 31.529 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | PRO | 0 | 0.014 | -0.001 | 34.674 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | VAL | 0 | 0.069 | 0.046 | 31.673 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | LYS | 1 | 1.004 | 1.011 | 31.388 | -8.653 | -8.653 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | LYS | 1 | 0.876 | 0.950 | 29.537 | -10.512 | -10.512 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | MET | 0 | 0.003 | 0.025 | 27.318 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | GLN | 0 | 0.047 | 0.016 | 26.997 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | THR | 0 | -0.052 | -0.032 | 26.666 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | ASN | 0 | -0.045 | -0.027 | 25.662 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | LEU | 0 | 0.057 | 0.026 | 22.238 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | THR | 0 | 0.025 | 0.008 | 21.677 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | ALA | 0 | -0.053 | -0.023 | 22.178 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | LEU | 0 | -0.007 | -0.004 | 18.912 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | VAL | 0 | 0.030 | 0.023 | 17.561 | 1.160 | 1.160 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | LYS | 1 | 0.894 | 0.946 | 17.366 | -12.477 | -12.477 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | LYS | 1 | 0.799 | 0.880 | 18.063 | -15.184 | -15.184 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | SER | 0 | 0.031 | 0.002 | 13.521 | 0.927 | 0.927 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | GLN | 0 | -0.018 | -0.024 | 13.459 | 0.700 | 0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | ALA | 0 | -0.055 | -0.021 | 14.872 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | ALA | 0 | -0.022 | -0.001 | 12.174 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | ASN | 0 | -0.055 | -0.032 | 10.135 | 0.975 | 0.975 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | ALA | 0 | 0.046 | 0.050 | 9.300 | 1.832 | 1.832 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | MET | 0 | 0.009 | 0.017 | 9.273 | -4.592 | -4.592 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | THR | 0 | -0.040 | -0.036 | 10.768 | 0.739 | 0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | ALA | 0 | -0.017 | -0.004 | 13.530 | -1.228 | -1.228 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | LEU | 0 | -0.047 | -0.024 | 15.547 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | MET | 0 | -0.040 | -0.008 | 18.758 | -0.723 | -0.723 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | GLU | -1 | -0.827 | -0.892 | 20.698 | 11.120 | 11.120 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | ILE | 0 | -0.037 | -0.010 | 23.064 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | TYR | 0 | -0.024 | -0.035 | 26.686 | -0.638 | -0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | ILE | 0 | -0.024 | -0.002 | 30.299 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | PRO | 0 | 0.061 | 0.035 | 33.047 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | PRO | 0 | 0.006 | 0.005 | 36.687 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | ASN | 0 | -0.026 | -0.024 | 38.212 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | TYR | 0 | -0.028 | -0.015 | 36.876 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | GLY | 0 | 0.022 | 0.018 | 40.926 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | PRO | 0 | 0.036 | -0.004 | 39.650 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | ARG | 1 | 0.921 | 0.963 | 38.827 | -7.934 | -7.934 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | TYR | 0 | 0.034 | 0.003 | 34.564 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | SER | 0 | 0.043 | 0.015 | 34.949 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | LYS | 1 | 0.968 | 0.983 | 34.000 | -7.941 | -7.941 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | MET | 0 | -0.068 | -0.018 | 34.316 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | PHE | 0 | 0.033 | 0.007 | 28.694 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | THR | 0 | 0.022 | 0.013 | 29.411 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | SER | 0 | -0.033 | -0.035 | 29.120 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | SER | 0 | -0.062 | -0.045 | 29.147 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | PHE | 0 | 0.031 | 0.004 | 23.676 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | THR | 0 | 0.035 | 0.017 | 24.866 | 0.443 | 0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | GLN | 0 | 0.002 | 0.006 | 26.407 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | ILE | 0 | -0.001 | 0.003 | 22.374 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | SER | 0 | -0.040 | 0.005 | 21.536 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | GLU | -1 | -0.906 | -0.959 | 23.172 | 11.063 | 11.063 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | ASP | -1 | -0.955 | -0.974 | 25.530 | 11.459 | 11.459 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | THR | 0 | -0.108 | -0.099 | 20.425 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | ASN | 0 | -0.010 | 0.013 | 18.388 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | ALA | 0 | 0.013 | 0.023 | 17.457 | 0.843 | 0.843 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | HIS | 0 | 0.011 | 0.017 | 16.024 | -0.991 | -0.991 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | LEU | 0 | 0.018 | 0.018 | 17.961 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | MET | 0 | -0.038 | -0.012 | 14.358 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | ASN | 0 | 0.029 | 0.005 | 20.405 | -0.851 | -0.851 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | PHE | 0 | 0.032 | 0.014 | 22.227 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | PHE | 0 | 0.072 | 0.018 | 20.391 | -0.549 | -0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | MET | 0 | -0.018 | -0.005 | 24.354 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | LEU | 0 | -0.064 | -0.017 | 27.366 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | ASP | -1 | -0.855 | -0.925 | 28.630 | 9.727 | 9.727 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | ILE | 0 | 0.001 | 0.011 | 26.693 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | ALA | 0 | 0.042 | -0.013 | 30.080 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | GLY | 0 | -0.055 | -0.013 | 32.439 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | LYS | 1 | 0.817 | 0.905 | 32.625 | -9.870 | -9.870 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | SER | 0 | 0.051 | 0.021 | 34.653 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | ASP | -1 | -0.865 | -0.921 | 35.476 | 9.015 | 9.015 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | LEU | 0 | -0.024 | -0.001 | 30.214 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | MET | 0 | 0.006 | 0.044 | 30.900 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | GLN | 0 | -0.039 | -0.041 | 29.329 | -0.438 | -0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | ASN | 0 | 0.009 | -0.009 | 34.088 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | ASP | -1 | -0.798 | -0.884 | 33.801 | 9.458 | 9.458 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | SER | 0 | -0.056 | -0.029 | 35.553 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | LEU | 0 | -0.038 | -0.009 | 32.319 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | HIS | 1 | 0.806 | 0.867 | 28.279 | -10.131 | -10.131 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | PRO | 0 | 0.082 | 0.043 | 25.975 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | ASN | 0 | -0.052 | -0.046 | 28.642 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | LYS | 1 | 0.942 | 0.946 | 27.724 | -10.528 | -10.528 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | LYS | 1 | 0.841 | 0.914 | 27.556 | -8.917 | -8.917 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | ALA | 0 | 0.030 | 0.017 | 27.356 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | GLN | 0 | 0.011 | 0.015 | 23.119 | 0.928 | 0.928 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | PRO | 0 | 0.008 | -0.015 | 22.608 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | LEU | 0 | -0.007 | 0.012 | 22.929 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | ILE | 0 | 0.042 | 0.014 | 20.730 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | ARG | 1 | 0.814 | 0.892 | 18.096 | -13.899 | -13.899 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | ASP | -1 | -0.771 | -0.864 | 18.201 | 15.324 | 15.324 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | GLU | -1 | -0.868 | -0.943 | 19.397 | 13.088 | 13.088 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | MET | 0 | -0.023 | 0.002 | 16.078 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | TYR | 0 | -0.037 | -0.028 | 13.606 | 0.878 | 0.878 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | ASP | -1 | -0.813 | -0.906 | 14.597 | 15.711 | 15.711 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | SER | 0 | -0.072 | -0.050 | 16.712 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | ILE | 0 | -0.001 | -0.002 | 10.902 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | LYS | 1 | 0.906 | 0.958 | 11.748 | -15.336 | -15.336 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | LYS | 1 | 0.882 | 0.935 | 12.766 | -14.390 | -14.390 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | TRP | 0 | 0.008 | 0.005 | 10.911 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | LEU | 0 | -0.003 | 0.000 | 7.370 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | ASN | 0 | -0.126 | -0.056 | 10.234 | -0.764 | -0.764 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | ASN | 0 | -0.088 | -0.048 | 13.019 | -1.158 | -1.158 | 0.000 | 0.000 | 0.000 | 0.000 |