![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YVG12
Calculation Name: 2G7S-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2G7S
Chain ID: A
UniProt ID: A9CKG4
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 | 190 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1948688.4263 |
---|---|
FMO2-HF: Nuclear repulsion | 1875470.950818 |
FMO2-HF: Total energy | -73217.475482 |
FMO2-MP2: Total energy | -73429.448166 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037145/ligand_interaction/ligand_F037145.png)
Ligand Interaction
![ligand interaction](./Kdata/F037145/ligand_interaction/ligand_interaction_F037145.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:3:ASN)
Summations of interaction energy for
fragment #1(A:3:ASN)
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. |
-24.867 | -20.892 | 12.281 | -6.984 | -9.272 | 0.014 |
Interaction energy analysis for fragmet #1(A:3:ASN)
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 | 5 | GLN | 0 | 0.022 | 0.008 | 2.639 | -4.873 | -1.804 | 1.739 | -1.855 | -2.952 | 0.015 |
4 | A | 6 | SER | 0 | 0.005 | -0.011 | 1.963 | -17.874 | -17.603 | 10.522 | -4.893 | -5.900 | -0.002 |
5 | A | 7 | LYS | 1 | 0.841 | 0.909 | 3.769 | -1.431 | -0.796 | 0.020 | -0.236 | -0.420 | 0.001 |
6 | A | 8 | ALA | 0 | 0.009 | 0.012 | 5.939 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | ASP | -1 | -0.816 | -0.907 | 6.728 | 1.750 | 1.750 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | ASP | -1 | -0.825 | -0.905 | 7.453 | -1.294 | -1.294 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | ILE | 0 | -0.068 | -0.031 | 9.441 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | LEU | 0 | -0.008 | 0.005 | 11.028 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | GLN | 0 | 0.019 | 0.018 | 11.319 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | CYS | 0 | -0.052 | -0.003 | 13.452 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | ALA | 0 | 0.031 | 0.004 | 15.259 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | ARG | 1 | 0.756 | 0.829 | 15.585 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | THR | 0 | 0.046 | 0.022 | 17.577 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | LEU | 0 | -0.055 | -0.028 | 18.276 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | ILE | 0 | -0.013 | 0.006 | 21.273 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | ILE | 0 | 0.048 | 0.031 | 22.278 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | ARG | 1 | 0.857 | 0.930 | 23.488 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | GLY | 0 | 0.010 | -0.008 | 26.741 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | GLY | 0 | 0.054 | 0.048 | 27.164 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | TYR | 0 | -0.005 | -0.027 | 23.282 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | ASN | 0 | -0.077 | -0.052 | 25.327 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | SER | 0 | -0.059 | -0.010 | 26.134 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | PHE | 0 | 0.020 | 0.011 | 19.609 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | SER | 0 | -0.021 | -0.030 | 21.859 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | TYR | 0 | 0.038 | -0.018 | 17.348 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | ALA | 0 | -0.002 | 0.009 | 17.192 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | ASP | -1 | -0.798 | -0.877 | 18.408 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | ILE | 0 | 0.025 | -0.003 | 13.564 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | SER | 0 | -0.048 | -0.049 | 13.756 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | GLN | 0 | -0.076 | -0.028 | 14.321 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | VAL | 0 | -0.003 | 0.002 | 14.488 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | VAL | 0 | 0.001 | 0.004 | 9.173 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | GLY | 0 | 0.016 | 0.010 | 9.662 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | ILE | 0 | -0.045 | -0.010 | 7.724 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | ARG | 1 | 1.017 | 1.009 | 10.461 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | ASN | 0 | 0.095 | 0.030 | 13.239 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | ALA | 0 | 0.016 | -0.004 | 15.205 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | SER | 0 | -0.016 | -0.015 | 9.872 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | ILE | 0 | 0.001 | 0.016 | 11.147 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | HIS | 0 | -0.018 | -0.014 | 13.169 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | HIS | 0 | -0.066 | -0.032 | 11.006 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | HIS | 0 | -0.010 | 0.020 | 6.498 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | PHE | 0 | 0.013 | 0.000 | 10.932 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | PRO | 0 | 0.005 | 0.011 | 14.842 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | SER | 0 | 0.016 | 0.002 | 17.924 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | LYS | 1 | 0.883 | 0.936 | 19.055 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | SER | 0 | 0.029 | 0.012 | 20.639 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | ASP | -1 | -0.816 | -0.882 | 16.377 | 0.655 | 0.655 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | LEU | 0 | 0.009 | 0.008 | 15.065 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | VAL | 0 | 0.027 | 0.002 | 17.066 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | CYS | 0 | -0.062 | -0.016 | 19.797 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | LYS | 1 | 0.843 | 0.907 | 14.143 | -0.775 | -0.775 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | LEU | 0 | -0.009 | 0.012 | 16.436 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | VAL | 0 | 0.002 | -0.011 | 17.294 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | SER | 0 | -0.008 | -0.021 | 18.155 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | GLN | 0 | -0.001 | 0.015 | 11.965 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | TYR | 0 | 0.005 | -0.085 | 17.057 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ARG | 1 | 0.798 | 0.860 | 19.931 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | GLN | 0 | -0.035 | -0.008 | 17.054 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | GLU | -1 | -0.774 | -0.847 | 16.203 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | ALA | 0 | 0.010 | 0.009 | 20.178 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | GLU | -1 | -0.810 | -0.877 | 23.866 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | ALA | 0 | 0.005 | 0.007 | 21.503 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | GLY | 0 | 0.016 | 0.012 | 23.522 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | ILE | 0 | -0.012 | -0.015 | 24.827 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | ALA | 0 | 0.010 | 0.014 | 26.340 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | GLU | -1 | -0.792 | -0.864 | 24.857 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | LEU | 0 | -0.038 | -0.028 | 27.172 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | GLU | -1 | -0.832 | -0.888 | 30.159 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | LYS | 1 | 0.768 | 0.874 | 26.677 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | ASN | 0 | -0.068 | -0.047 | 27.822 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | ILE | 0 | -0.034 | -0.001 | 32.072 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | SER | 0 | 0.005 | 0.006 | 35.314 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | ASP | -1 | -0.785 | -0.880 | 38.406 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | PRO | 0 | 0.010 | -0.008 | 38.672 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | LEU | 0 | 0.025 | 0.016 | 39.158 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | GLU | -1 | -0.794 | -0.884 | 38.262 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | GLN | 0 | -0.003 | 0.005 | 34.946 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | LEU | 0 | -0.009 | -0.002 | 34.648 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | ARG | 1 | 0.766 | 0.832 | 36.289 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | ALA | 0 | 0.001 | 0.004 | 32.563 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | TYR | 0 | 0.016 | 0.010 | 29.873 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | ILE | 0 | -0.029 | -0.015 | 32.197 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | GLY | 0 | 0.023 | 0.012 | 33.367 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | TYR | 0 | -0.009 | -0.004 | 24.479 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | TRP | 0 | 0.033 | 0.006 | 26.655 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | GLU | -1 | -0.782 | -0.863 | 30.609 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | GLY | 0 | 0.022 | 0.021 | 29.144 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | CYS | 0 | -0.024 | -0.014 | 26.164 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | ILE | 0 | -0.071 | -0.042 | 27.451 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | ALA | 0 | -0.030 | -0.010 | 30.418 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | ASP | -1 | -0.894 | -0.945 | 25.193 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | ALA | 0 | -0.048 | -0.024 | 26.186 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | THR | 0 | -0.064 | -0.024 | 21.009 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | HIS | 0 | -0.058 | -0.060 | 18.593 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | PRO | 0 | 0.023 | 0.036 | 24.375 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | PHE | 0 | -0.050 | -0.056 | 27.153 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | CYM | -1 | -0.869 | -0.792 | 26.450 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | VAL | 0 | 0.037 | 0.010 | 21.943 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | CYS | 0 | -0.032 | -0.011 | 25.304 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | ALA | 0 | 0.049 | -0.008 | 27.372 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | LEU | 0 | -0.028 | 0.004 | 27.466 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | LEU | 0 | 0.001 | 0.008 | 24.207 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | ALA | 0 | -0.007 | -0.015 | 28.868 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | SER | 0 | -0.072 | -0.037 | 32.063 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | GLU | -1 | -0.721 | -0.853 | 28.644 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | ILE | 0 | -0.033 | -0.013 | 31.546 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | PRO | 0 | -0.042 | -0.031 | 32.875 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | VAL | 0 | -0.013 | 0.001 | 31.825 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | LEU | 0 | -0.045 | 0.001 | 27.002 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | PRO | 0 | 0.009 | -0.005 | 25.270 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | GLU | -1 | -0.875 | -0.940 | 27.873 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | THR | 0 | -0.009 | -0.021 | 23.919 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | VAL | 0 | 0.031 | 0.011 | 23.143 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | VAL | 0 | 0.000 | 0.004 | 25.429 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | LEU | 0 | -0.034 | -0.021 | 27.498 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | GLU | -1 | -0.774 | -0.862 | 22.183 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | VAL | 0 | 0.007 | 0.003 | 25.847 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | ARG | 1 | 0.948 | 0.961 | 27.764 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | ALA | 0 | -0.057 | -0.024 | 26.808 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | HIS | 0 | 0.059 | 0.004 | 26.159 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | PHE | 0 | -0.010 | -0.016 | 28.019 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | ARG | 1 | 0.910 | 0.969 | 30.205 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | SER | 0 | 0.028 | -0.002 | 28.158 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | LEU | 0 | 0.013 | 0.012 | 30.365 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | SER | 0 | -0.010 | -0.031 | 31.825 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | ASP | -1 | -0.849 | -0.912 | 33.398 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | TRP | 0 | -0.027 | -0.014 | 31.903 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | LEU | 0 | 0.011 | -0.002 | 34.049 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | THR | 0 | -0.031 | -0.031 | 36.518 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | ALA | 0 | 0.035 | 0.023 | 36.344 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | VAL | 0 | -0.049 | -0.011 | 35.421 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | LEU | 0 | 0.003 | -0.006 | 38.399 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | GLU | -1 | -0.948 | -0.988 | 41.647 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | ARG | 1 | 0.794 | 0.862 | 35.031 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | GLY | 0 | 0.032 | 0.008 | 42.376 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | ILE | 0 | -0.030 | -0.012 | 43.908 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | ALA | 0 | -0.041 | -0.018 | 44.956 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | GLN | 0 | -0.066 | -0.033 | 41.212 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | GLY | 0 | -0.018 | -0.006 | 46.655 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | ARG | 1 | 0.862 | 0.925 | 44.174 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | LEU | 0 | -0.023 | -0.001 | 42.519 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | VAL | 0 | -0.011 | -0.003 | 47.162 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | LEU | 0 | 0.009 | 0.005 | 45.227 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | THR | 0 | -0.020 | -0.019 | 49.478 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | GLY | 0 | 0.027 | 0.026 | 49.686 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | THR | 0 | 0.009 | -0.004 | 46.549 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | ALA | 0 | 0.080 | 0.045 | 43.339 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | ARG | 1 | 0.870 | 0.917 | 36.930 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | ALA | 0 | -0.009 | -0.004 | 41.965 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | ASN | 0 | -0.041 | -0.044 | 43.718 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | ALA | 0 | 0.049 | 0.032 | 38.459 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | GLU | -1 | -0.865 | -0.899 | 38.672 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | ILE | 0 | -0.014 | -0.007 | 40.001 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | PHE | 0 | 0.039 | 0.025 | 36.355 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | MET | 0 | 0.008 | 0.016 | 34.354 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | ALA | 0 | -0.049 | -0.026 | 36.398 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | THR | 0 | -0.026 | -0.026 | 38.704 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | VAL | 0 | 0.035 | 0.015 | 33.604 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | HIS | 1 | 0.855 | 0.894 | 30.862 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | GLY | 0 | 0.026 | 0.019 | 35.257 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | ALA | 0 | 0.005 | 0.016 | 37.150 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | MET | 0 | -0.007 | 0.030 | 30.416 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | LEU | 0 | -0.016 | -0.009 | 34.594 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | SER | 0 | -0.026 | -0.028 | 36.333 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | ALA | 0 | 0.001 | 0.003 | 35.450 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | ARG | 1 | 0.800 | 0.910 | 28.235 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | ALA | 0 | -0.029 | -0.005 | 35.294 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | HIS | 0 | -0.024 | -0.015 | 38.625 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | GLY | 0 | 0.015 | 0.027 | 38.274 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | ASP | -1 | -0.832 | -0.930 | 38.550 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | ALA | 0 | 0.002 | 0.007 | 35.612 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | ALA | 0 | 0.001 | 0.001 | 36.901 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | THR | 0 | -0.042 | -0.035 | 39.281 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | PHE | 0 | 0.024 | 0.010 | 34.187 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | GLY | 0 | 0.080 | 0.046 | 37.861 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | ALA | 0 | -0.060 | -0.039 | 39.299 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | ILE | 0 | -0.032 | -0.008 | 40.681 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | THR | 0 | -0.024 | -0.026 | 37.192 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | ARG | 1 | 0.811 | 0.868 | 37.202 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | PRO | 0 | 0.015 | 0.005 | 42.052 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | MET | 0 | -0.067 | 0.003 | 42.799 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | LEU | 0 | 0.031 | 0.014 | 39.156 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | GLU | -1 | -0.817 | -0.895 | 43.725 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | ARG | 1 | 0.873 | 0.938 | 46.222 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | ILE | 0 | -0.046 | -0.015 | 43.053 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | THR | 0 | 0.015 | 0.004 | 46.277 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | ALA | 0 | -0.063 | -0.017 | 47.837 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |