![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: K9463
Calculation Name: 3QKA-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3QKA
Chain ID: A
UniProt ID: B2HSK3
Base Structure: X-ray
Registration Date: 2023-09-20
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 | OptHSide |
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 | 233 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2608863.628131 |
---|---|
FMO2-HF: Nuclear repulsion | 2522412.560578 |
FMO2-HF: Total energy | -86451.067553 |
FMO2-MP2: Total energy | -86700.180435 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030148/ligand_interaction/ligand_F030148.png)
Ligand Interaction
![ligand interaction](./Kdata/F030148/ligand_interaction/ligand_interaction_F030148.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:ASP)
Summations of interaction energy for
fragment #1(A:3: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. |
-19.642 | -11.898 | 0.466 | -3.739 | -4.473 | 0.032 |
Interaction energy analysis for fragmet #1(A:3: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 | 5 | VAL | 0 | -0.021 | -0.017 | 2.632 | -25.507 | -19.911 | 0.335 | -2.992 | -2.939 | 0.033 |
4 | A | 6 | GLN | 0 | 0.001 | 0.018 | 3.231 | 6.859 | 8.100 | 0.121 | -0.505 | -0.858 | -0.001 |
5 | A | 7 | VAL | 0 | 0.020 | -0.002 | 4.925 | -5.123 | -5.017 | -0.001 | -0.004 | -0.101 | 0.000 |
6 | A | 8 | GLU | -1 | -0.843 | -0.894 | 8.053 | 24.971 | 24.971 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | ARG | 1 | 0.828 | 0.898 | 10.742 | -20.775 | -20.775 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | ASN | 0 | 0.013 | 0.008 | 14.187 | -0.655 | -0.655 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | GLY | 0 | 0.026 | 0.010 | 17.499 | -0.687 | -0.687 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | PRO | 0 | 0.006 | 0.011 | 18.998 | 0.722 | 0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | VAL | 0 | 0.033 | 0.024 | 17.314 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | THR | 0 | -0.025 | -0.014 | 12.856 | 0.929 | 0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | THR | 0 | -0.029 | -0.053 | 12.024 | -0.848 | -0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | VAL | 0 | -0.026 | -0.011 | 8.997 | 2.481 | 2.481 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | ILE | 0 | 0.019 | -0.005 | 7.706 | -2.417 | -2.417 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | ILE | 0 | -0.017 | -0.012 | 7.226 | 5.357 | 5.357 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | ASN | 0 | -0.032 | -0.026 | 3.031 | -9.139 | -8.503 | 0.012 | -0.227 | -0.422 | 0.000 |
18 | A | 20 | ARG | 1 | 0.801 | 0.871 | 5.632 | -25.377 | -25.377 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | PRO | 0 | 0.084 | 0.053 | 7.500 | -2.854 | -2.854 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | GLN | 0 | 0.024 | 0.011 | 7.034 | -2.636 | -2.636 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | ALA | 0 | -0.040 | -0.025 | 11.461 | -1.518 | -1.518 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | ARG | 1 | 0.921 | 0.956 | 13.246 | -16.522 | -16.522 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | ASN | 0 | -0.005 | -0.018 | 10.475 | 0.958 | 0.958 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | ALA | 0 | 0.028 | 0.017 | 12.327 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | VAL | 0 | -0.012 | 0.000 | 10.808 | 2.356 | 2.356 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | ASN | 0 | 0.046 | 0.037 | 9.675 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | GLY | 0 | 0.049 | 0.020 | 11.373 | 1.105 | 1.105 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | PRO | 0 | 0.013 | -0.001 | 7.940 | 0.742 | 0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | THR | 0 | 0.001 | -0.015 | 6.673 | 4.826 | 4.826 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | ALA | 0 | 0.016 | 0.009 | 7.752 | 1.105 | 1.105 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | ALA | 0 | -0.021 | -0.008 | 8.821 | -1.033 | -1.033 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | ALA | 0 | 0.048 | 0.026 | 4.547 | -1.541 | -1.376 | -0.001 | -0.011 | -0.153 | 0.000 |
33 | A | 35 | LEU | 0 | 0.006 | 0.004 | 6.571 | -1.146 | -1.146 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | TYR | 0 | -0.023 | -0.013 | 9.158 | -2.556 | -2.556 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | SER | 0 | -0.028 | -0.026 | 8.229 | -2.467 | -2.467 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | ALA | 0 | 0.030 | 0.031 | 7.871 | -1.577 | -1.577 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | PHE | 0 | 0.038 | -0.005 | 9.735 | -2.234 | -2.234 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | ALA | 0 | -0.019 | -0.007 | 13.022 | -1.838 | -1.838 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | GLU | -1 | -0.982 | -1.002 | 10.041 | 29.924 | 29.924 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | PHE | 0 | -0.003 | 0.003 | 13.579 | -1.158 | -1.158 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | ASP | -1 | -0.788 | -0.894 | 15.241 | 14.374 | 14.374 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | ARG | 1 | 0.914 | 0.968 | 13.872 | -21.570 | -21.570 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | ASP | -1 | -0.784 | -0.840 | 16.137 | 17.567 | 17.567 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | GLU | -1 | -0.903 | -0.947 | 18.265 | 13.101 | 13.101 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | SER | 0 | -0.108 | -0.065 | 18.949 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | ALA | 0 | -0.076 | -0.040 | 17.173 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | SER | 0 | -0.031 | -0.030 | 19.264 | -0.649 | -0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | VAL | 0 | -0.021 | -0.011 | 20.554 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | ALA | 0 | 0.004 | 0.013 | 15.527 | 0.711 | 0.711 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | VAL | 0 | 0.018 | 0.004 | 15.643 | -1.186 | -1.186 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | LEU | 0 | -0.007 | 0.015 | 12.318 | 1.656 | 1.656 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | CYS | 0 | -0.038 | -0.006 | 12.559 | -1.506 | -1.506 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | GLY | 0 | 0.048 | 0.034 | 11.558 | 2.175 | 2.175 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | ASN | 0 | 0.004 | -0.013 | 7.235 | -3.538 | -3.538 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | GLY | 0 | -0.021 | -0.010 | 11.080 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | GLY | 0 | 0.002 | 0.008 | 13.293 | -0.893 | -0.893 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | THR | 0 | -0.012 | -0.016 | 14.767 | -1.406 | -1.406 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | PHE | 0 | -0.025 | 0.014 | 14.704 | 1.424 | 1.424 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | CYS | 0 | -0.029 | 0.008 | 14.091 | 1.237 | 1.237 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ALA | 0 | 0.014 | 0.005 | 15.996 | -1.242 | -1.242 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | GLY | 0 | -0.003 | -0.014 | 16.894 | -1.017 | -1.017 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | ALA | 0 | 0.073 | 0.028 | 15.913 | 1.298 | 1.298 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | ASP | -1 | -0.859 | -0.909 | 13.875 | 19.916 | 19.916 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | LEU | 0 | 0.007 | -0.013 | 16.135 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | LYS | 1 | 0.886 | 0.945 | 17.426 | -15.078 | -15.078 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | ALA | 0 | 0.054 | 0.047 | 14.748 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | PHE | 0 | -0.008 | 0.006 | 16.758 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | GLY | 0 | -0.006 | 0.001 | 19.921 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | THR | 0 | -0.045 | -0.030 | 16.571 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | ALA | 0 | 0.020 | 0.007 | 15.606 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | GLU | -1 | -0.906 | -0.962 | 11.753 | 22.844 | 22.844 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ALA | 0 | -0.024 | -0.001 | 13.696 | 0.908 | 0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | ASN | 0 | -0.052 | -0.059 | 14.561 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | ALA | 0 | 0.023 | 0.023 | 15.873 | -1.033 | -1.033 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | VAL | 0 | 0.006 | -0.003 | 17.800 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | HIS | 0 | 0.056 | 0.036 | 19.593 | -1.164 | -1.164 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | ARG | 1 | 0.972 | 0.986 | 22.882 | -10.770 | -10.770 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | THR | 0 | -0.017 | -0.012 | 23.843 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | GLY | 0 | 0.045 | 0.025 | 20.099 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | PRO | 0 | 0.037 | 0.013 | 15.427 | -0.774 | -0.774 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | GLY | 0 | -0.011 | 0.010 | 17.651 | -0.668 | -0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | PRO | 0 | 0.019 | 0.010 | 16.457 | 1.178 | 1.178 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | MET | 0 | -0.062 | -0.017 | 14.653 | 1.288 | 1.288 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | GLY | 0 | 0.047 | 0.018 | 12.748 | 1.760 | 1.760 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | PRO | 0 | -0.010 | -0.013 | 12.746 | -0.914 | -0.914 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | SER | 0 | -0.037 | -0.035 | 15.373 | -1.031 | -1.031 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | ARG | 1 | 0.824 | 0.890 | 18.565 | -15.725 | -15.725 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | MET | 0 | -0.046 | 0.009 | 15.679 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | MET | 0 | -0.019 | 0.001 | 20.042 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | LEU | 0 | -0.008 | 0.007 | 16.964 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | SER | 0 | -0.008 | -0.017 | 21.204 | -0.880 | -0.880 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | LYS | 1 | 0.803 | 0.907 | 19.250 | -16.630 | -16.630 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | PRO | 0 | -0.012 | -0.008 | 21.287 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | VAL | 0 | 0.009 | -0.001 | 16.761 | 0.729 | 0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | ILE | 0 | -0.029 | -0.005 | 19.396 | -0.794 | -0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | ALA | 0 | 0.006 | -0.010 | 18.348 | 0.974 | 0.974 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | ALA | 0 | 0.006 | 0.005 | 17.019 | -0.977 | -0.977 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | VAL | 0 | -0.040 | -0.039 | 17.644 | 0.897 | 0.897 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | SER | 0 | 0.076 | 0.045 | 17.030 | -0.648 | -0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | GLY | 0 | 0.047 | 0.020 | 19.282 | 0.519 | 0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | TYR | 0 | -0.006 | -0.002 | 19.669 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | ALA | 0 | 0.027 | 0.025 | 19.206 | 1.048 | 1.048 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | VAL | 0 | -0.010 | -0.013 | 20.457 | -0.820 | -0.820 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | ALA | 0 | -0.047 | -0.023 | 20.618 | 0.735 | 0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | GLY | 0 | 0.078 | 0.026 | 18.898 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | GLY | 0 | 0.032 | -0.001 | 17.417 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | LEU | 0 | -0.025 | -0.005 | 18.375 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | GLU | -1 | -0.800 | -0.924 | 20.507 | 13.568 | 13.568 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | LEU | 0 | 0.006 | 0.004 | 14.147 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | ALA | 0 | 0.028 | 0.017 | 18.310 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | LEU | 0 | -0.065 | -0.031 | 20.450 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | TRP | 0 | -0.061 | -0.039 | 15.741 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | CYS | 0 | -0.027 | 0.012 | 18.487 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | ASP | -1 | -0.715 | -0.827 | 20.867 | 12.986 | 12.986 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | LEU | 0 | -0.046 | -0.021 | 23.137 | -0.752 | -0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | ARG | 1 | 0.780 | 0.891 | 22.727 | -11.997 | -11.997 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | VAL | 0 | -0.005 | 0.001 | 22.184 | -0.759 | -0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | ALA | 0 | 0.006 | -0.006 | 22.372 | 0.636 | 0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | GLU | -1 | -0.787 | -0.892 | 20.792 | 13.907 | 13.907 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | GLN | 0 | -0.043 | -0.017 | 24.684 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | ASP | -1 | -0.828 | -0.912 | 25.750 | 10.530 | 10.530 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | ALA | 0 | -0.082 | -0.026 | 23.341 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | VAL | 0 | -0.049 | -0.034 | 23.852 | -0.589 | -0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | PHE | 0 | 0.027 | 0.014 | 23.436 | 0.748 | 0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | GLY | 0 | 0.079 | 0.024 | 25.066 | -0.556 | -0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | VAL | 0 | 0.029 | 0.021 | 25.117 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | PHE | 0 | 0.037 | -0.001 | 24.444 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | CYS | 0 | -0.026 | -0.002 | 23.982 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | ARG | 1 | 0.874 | 0.946 | 25.913 | -10.356 | -10.356 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | ARG | 1 | 0.968 | 0.975 | 28.170 | -11.017 | -11.017 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | TRP | 0 | -0.071 | -0.043 | 21.653 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | GLY | 0 | 0.027 | 0.039 | 27.756 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | VAL | 0 | -0.030 | -0.012 | 23.031 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | PRO | 0 | -0.011 | -0.006 | 26.481 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | LEU | 0 | -0.017 | -0.010 | 24.691 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | ILE | 0 | -0.033 | -0.017 | 22.207 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | ASP | -1 | -0.763 | -0.847 | 18.714 | 17.272 | 17.272 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | GLY | 0 | 0.048 | 0.012 | 21.708 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | GLY | 0 | 0.006 | 0.009 | 24.450 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | THR | 0 | -0.029 | -0.030 | 25.866 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | VAL | 0 | -0.027 | -0.005 | 27.668 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | ARG | 1 | 0.869 | 0.926 | 21.836 | -14.232 | -14.232 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | LEU | 0 | 0.036 | 0.031 | 27.992 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | PRO | 0 | -0.016 | -0.027 | 29.468 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | ARG | 1 | 0.888 | 0.968 | 30.424 | -10.419 | -10.419 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | LEU | 0 | -0.032 | -0.003 | 26.396 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | ILE | 0 | 0.009 | 0.009 | 30.855 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | GLY | 0 | 0.032 | 0.029 | 33.535 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | HIS | 0 | 0.036 | -0.017 | 35.519 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | SER | 0 | -0.035 | -0.009 | 37.033 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | ARG | 1 | 1.043 | 1.016 | 35.305 | -8.478 | -8.478 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | ALA | 0 | 0.038 | 0.037 | 32.592 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | MET | 0 | 0.001 | -0.001 | 33.268 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | ASP | -1 | -0.819 | -0.870 | 35.644 | 8.866 | 8.866 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | MET | 0 | 0.026 | 0.034 | 28.414 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | ILE | 0 | -0.013 | -0.011 | 30.135 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | LEU | 0 | -0.019 | -0.006 | 31.983 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | THR | 0 | -0.020 | -0.027 | 34.555 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | GLY | 0 | -0.030 | -0.011 | 30.362 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | ARG | 1 | 0.669 | 0.785 | 30.239 | -8.830 | -8.830 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | ALA | 0 | -0.038 | -0.024 | 29.106 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | VAL | 0 | -0.010 | -0.009 | 29.128 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | GLN | 0 | 0.017 | 0.015 | 28.780 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | ALA | 0 | 0.071 | 0.025 | 27.802 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | ASP | -1 | -0.860 | -0.924 | 29.371 | 9.277 | 9.277 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | GLU | -1 | -0.789 | -0.867 | 33.042 | 9.016 | 9.016 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | ALA | 0 | -0.005 | -0.018 | 29.015 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | LEU | 0 | -0.002 | 0.003 | 30.855 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | ALA | 0 | -0.034 | -0.004 | 32.228 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | ILE | 0 | -0.109 | -0.066 | 32.024 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | GLY | 0 | 0.012 | 0.012 | 32.668 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | LEU | 0 | -0.035 | -0.010 | 26.717 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | ALA | 0 | -0.021 | -0.013 | 27.174 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | ASN | 0 | 0.031 | 0.006 | 27.381 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | ARG | 1 | 0.933 | 0.959 | 26.771 | -10.871 | -10.871 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | VAL | 0 | 0.028 | 0.025 | 27.178 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | VAL | 0 | -0.019 | -0.003 | 24.199 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | PRO | 0 | 0.031 | 0.009 | 26.767 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | ASN | 0 | -0.008 | -0.039 | 24.064 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | GLY | 0 | -0.038 | -0.018 | 20.571 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | GLN | 0 | 0.009 | 0.007 | 20.576 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | ALA | 0 | 0.007 | 0.011 | 20.120 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | ARG | 1 | 0.759 | 0.836 | 11.814 | -20.997 | -20.997 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | GLN | 0 | 0.040 | 0.019 | 18.101 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | ALA | 0 | 0.072 | 0.034 | 20.448 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | ALA | 0 | -0.035 | -0.015 | 19.338 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | GLU | -1 | -0.765 | -0.852 | 15.575 | 18.458 | 18.458 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | GLU | -1 | -0.951 | -0.968 | 20.033 | 11.864 | 11.864 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | LEU | 0 | -0.062 | -0.030 | 23.700 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | ALA | 0 | 0.022 | -0.008 | 20.757 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | ALA | 0 | 0.017 | 0.003 | 22.662 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | GLN | 0 | -0.039 | -0.019 | 24.066 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | LEU | 0 | -0.022 | -0.012 | 24.797 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | ALA | 0 | -0.013 | -0.014 | 23.531 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | ALA | 0 | -0.030 | -0.001 | 25.675 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | LEU | 0 | -0.032 | 0.004 | 28.875 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 199 | PRO | 0 | 0.020 | -0.008 | 30.245 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 200 | GLN | 0 | 0.041 | 0.022 | 26.176 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | GLN | 0 | 0.024 | 0.002 | 29.393 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 202 | CYS | 0 | 0.000 | -0.007 | 31.201 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 203 | LEU | 0 | 0.029 | 0.039 | 27.156 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 204 | ARG | 1 | 0.930 | 0.947 | 24.500 | -12.604 | -12.604 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 205 | SER | 0 | -0.020 | -0.005 | 28.635 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 206 | ASP | -1 | -0.876 | -0.933 | 31.732 | 9.264 | 9.264 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 207 | ARG | 1 | 0.758 | 0.852 | 22.529 | -13.369 | -13.369 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 208 | LEU | 0 | -0.019 | -0.023 | 26.016 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 209 | SER | 0 | 0.027 | 0.025 | 29.477 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | ALA | 0 | 0.026 | 0.009 | 31.402 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 211 | LEU | 0 | -0.054 | -0.022 | 25.896 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | GLN | 0 | -0.033 | -0.039 | 29.828 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | GLN | 0 | -0.004 | 0.004 | 31.855 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | TRP | 0 | 0.013 | 0.003 | 31.580 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 215 | GLY | 0 | -0.075 | -0.037 | 34.525 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 216 | LEU | 0 | -0.026 | -0.003 | 35.585 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 217 | PRO | 0 | -0.018 | -0.006 | 38.575 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 218 | GLU | -1 | -0.875 | -0.947 | 41.590 | 7.196 | 7.196 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 219 | SER | 0 | -0.019 | -0.010 | 42.860 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 220 | ALA | 0 | 0.025 | 0.003 | 40.548 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 221 | ALA | 0 | -0.005 | 0.001 | 38.356 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 222 | LEU | 0 | 0.034 | 0.010 | 38.968 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 223 | ASP | -1 | -0.961 | -0.970 | 41.613 | 7.669 | 7.669 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 224 | LEU | 0 | -0.034 | -0.022 | 34.101 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 225 | GLU | -1 | -0.950 | -0.975 | 36.923 | 8.476 | 8.476 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 226 | PHE | 0 | 0.005 | 0.020 | 37.983 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 227 | ALA | 0 | -0.008 | -0.010 | 36.895 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 228 | SER | 0 | -0.016 | -0.030 | 35.660 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 229 | ILE | 0 | -0.014 | 0.003 | 36.658 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 230 | SER | 0 | -0.010 | -0.015 | 38.693 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 231 | ARG | 1 | 0.942 | 0.987 | 31.609 | -9.647 | -9.647 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 232 | VAL | 0 | -0.006 | -0.009 | 34.760 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 233 | ALA | 0 | -0.062 | -0.030 | 36.055 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 234 | ALA | 0 | -0.067 | -0.025 | 35.328 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 235 | GLU | -1 | -0.949 | -0.954 | 30.083 | 10.777 | 10.777 | 0.000 | 0.000 | 0.000 | 0.000 |