![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: LNKJ9
Calculation Name: 4PRS-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4PRS
Chain ID: A
UniProt ID: Q9WZ62
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 | 226 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2534600.772182 |
---|---|
FMO2-HF: Nuclear repulsion | 2448159.01813 |
FMO2-HF: Total energy | -86441.754052 |
FMO2-MP2: Total energy | -86699.933384 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037837/ligand_interaction/ligand_F037837.png)
Ligand Interaction
![ligand interaction](./Kdata/F037837/ligand_interaction/ligand_interaction_F037837.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:1:ALA)
Summations of interaction energy for
fragment #1(A:1:ALA)
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. |
-20.478 | -10.997 | 13.332 | -10.342 | -12.469 | -0.111 |
Interaction energy analysis for fragmet #1(A:1:ALA)
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 | ASP | -1 | -0.812 | -0.902 | 3.376 | -2.634 | -0.508 | -0.004 | -1.067 | -1.055 | 0.004 |
4 | A | 4 | GLU | -1 | -0.869 | -0.926 | 2.115 | -10.344 | -8.009 | 5.910 | -4.033 | -4.213 | -0.056 |
5 | A | 5 | ILE | 0 | -0.041 | -0.020 | 3.177 | 0.764 | 1.586 | 0.071 | -0.335 | -0.558 | 0.001 |
6 | A | 6 | LYS | 1 | 0.845 | 0.913 | 6.069 | 2.631 | 2.631 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | SER | 0 | -0.079 | -0.051 | 7.887 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ARG | 1 | 0.698 | 0.819 | 5.756 | 0.638 | 0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | GLY | 0 | 0.026 | 0.025 | 10.049 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | TYR | 0 | -0.008 | -0.015 | 10.783 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LEU | 0 | 0.032 | 0.029 | 6.562 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LEU | 0 | -0.046 | -0.019 | 7.996 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.016 | 0.003 | 8.955 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLY | 0 | -0.002 | 0.000 | 11.426 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | LEU | 0 | -0.034 | -0.043 | 13.614 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | SER | 0 | 0.026 | -0.013 | 17.021 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ALA | 0 | -0.034 | -0.018 | 20.698 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ASP | -1 | -0.866 | -0.921 | 22.931 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PHE | 0 | 0.000 | 0.017 | 22.933 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | PRO | 0 | 0.011 | 0.024 | 24.901 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | PRO | 0 | -0.025 | -0.024 | 26.735 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | PHE | 0 | -0.020 | -0.010 | 21.731 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLH | 0 | -0.049 | -0.061 | 19.612 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | PHE | 0 | -0.035 | -0.009 | 22.538 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | VAL | 0 | 0.030 | 0.014 | 24.841 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | ASP | -1 | -0.780 | -0.883 | 26.797 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLU | -1 | -0.940 | -0.968 | 29.141 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.137 | -0.082 | 30.156 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | -0.012 | 0.002 | 28.975 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ASN | 0 | -0.100 | -0.053 | 24.632 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ILE | 0 | 0.008 | 0.008 | 20.049 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | VAL | 0 | -0.027 | -0.022 | 22.211 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | GLY | 0 | 0.072 | 0.024 | 23.134 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | PHE | 0 | -0.033 | -0.015 | 21.766 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ASP | -1 | -0.701 | -0.822 | 17.727 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | 0.008 | 0.009 | 17.170 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ASP | -1 | -0.853 | -0.923 | 17.868 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | LEU | 0 | 0.003 | 0.011 | 16.427 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ALA | 0 | -0.001 | -0.007 | 13.579 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | LYS | 1 | 0.815 | 0.896 | 13.735 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | GLU | -1 | -0.795 | -0.870 | 15.776 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ILE | 0 | 0.003 | -0.005 | 9.758 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ALA | 0 | -0.004 | 0.004 | 11.235 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ARG | 1 | 0.887 | 0.920 | 12.256 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ARG | 1 | 0.728 | 0.832 | 13.240 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | LEU | 0 | -0.018 | -0.006 | 7.099 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLY | 0 | -0.052 | -0.007 | 10.691 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | VAL | 0 | -0.071 | -0.026 | 9.520 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | GLU | -1 | -0.919 | -0.960 | 12.843 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | -0.012 | -0.018 | 12.590 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | LYS | 1 | 0.870 | 0.943 | 12.467 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ILE | 0 | 0.047 | 0.018 | 13.133 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | VAL | 0 | -0.063 | -0.036 | 13.382 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ASP | -1 | -0.798 | -0.905 | 15.905 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | MET | 0 | -0.088 | -0.027 | 14.581 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | THR | 0 | 0.072 | 0.034 | 19.876 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | PHE | 0 | 0.051 | 0.016 | 19.948 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ASP | -1 | -0.908 | -0.956 | 19.225 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | GLY | 0 | -0.038 | -0.016 | 18.902 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | LEU | 0 | -0.020 | -0.003 | 15.163 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ILE | 0 | 0.045 | 0.015 | 13.784 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | PRO | 0 | 0.015 | 0.002 | 13.715 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | SER | 0 | 0.044 | 0.044 | 13.496 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | LEU | 0 | 0.000 | 0.017 | 7.740 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | LEU | 0 | 0.003 | 0.002 | 9.226 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | THR | 0 | -0.078 | -0.053 | 10.751 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LYS | 1 | 0.786 | 0.891 | 4.832 | -2.975 | -2.975 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LYS | 1 | 0.817 | 0.897 | 9.171 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ILE | 0 | 0.003 | 0.025 | 9.490 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ASP | -1 | -0.737 | -0.846 | 4.486 | 0.289 | 0.349 | -0.001 | -0.005 | -0.054 | 0.000 |
71 | A | 71 | VAL | 0 | -0.013 | -0.009 | 5.902 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ILE | 0 | -0.023 | 0.002 | 8.444 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ILE | 0 | -0.023 | -0.021 | 11.651 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | SER | 0 | 0.020 | 0.001 | 14.669 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLY | 0 | 0.052 | 0.039 | 17.901 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | MET | 0 | -0.044 | -0.007 | 16.509 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | THR | 0 | -0.026 | -0.045 | 18.789 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | 0.028 | 0.032 | 17.757 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | THR | 0 | 0.021 | -0.001 | 19.936 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | GLU | -1 | -0.806 | -0.887 | 20.459 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | GLU | -1 | -0.858 | -0.898 | 22.008 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ARG | 1 | 0.917 | 0.949 | 17.628 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | LYS | 1 | 0.894 | 0.930 | 16.542 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | LYS | 1 | 0.808 | 0.894 | 16.821 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | VAL | 0 | -0.041 | -0.004 | 14.844 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | -0.026 | -0.013 | 12.079 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ALA | 0 | -0.015 | -0.008 | 9.978 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | PHE | 0 | -0.002 | -0.027 | 11.988 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | SER | 0 | 0.004 | -0.005 | 12.490 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ASP | -1 | -0.831 | -0.911 | 13.405 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | PRO | 0 | -0.027 | 0.006 | 16.572 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | TYR | 0 | -0.078 | -0.058 | 17.120 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | PHE | 0 | 0.000 | 0.000 | 19.631 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ASP | -1 | -0.851 | -0.905 | 22.988 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ALA | 0 | 0.012 | 0.008 | 25.991 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLY | 0 | 0.076 | 0.032 | 27.538 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | GLN | 0 | -0.067 | -0.042 | 31.003 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | VAL | 0 | -0.040 | -0.017 | 34.625 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ILE | 0 | 0.019 | 0.015 | 37.257 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | VAL | 0 | -0.023 | -0.010 | 40.081 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | VAL | 0 | 0.030 | 0.004 | 42.653 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ARG | 1 | 0.906 | 0.931 | 45.947 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | LYS | 1 | 0.848 | 0.918 | 44.602 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | ASP | -1 | -0.825 | -0.884 | 48.447 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | SER | 0 | -0.021 | -0.025 | 51.273 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ASP | -1 | -0.852 | -0.918 | 51.213 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | PHE | 0 | -0.047 | -0.013 | 49.135 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ARG | 1 | 0.839 | 0.885 | 45.589 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | PRO | 0 | 0.026 | 0.030 | 45.176 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | LYS | 1 | 0.856 | 0.912 | 42.278 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.015 | -0.026 | 41.089 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | TYR | 0 | 0.076 | 0.011 | 37.480 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | GLU | -1 | -0.788 | -0.874 | 44.112 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ASP | -1 | -0.828 | -0.885 | 45.688 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | -0.032 | -0.019 | 44.066 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | VAL | 0 | 0.033 | 0.030 | 48.299 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | GLY | 0 | -0.039 | -0.020 | 50.856 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | LYS | 1 | 0.771 | 0.891 | 50.382 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | THR | 0 | -0.075 | -0.015 | 50.841 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | VAL | 0 | -0.012 | -0.006 | 44.645 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ALA | 0 | -0.005 | 0.011 | 46.468 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | VAL | 0 | 0.001 | -0.004 | 41.791 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | GLN | 0 | 0.011 | -0.010 | 38.003 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ILE | 0 | 0.018 | -0.003 | 40.443 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | GLY | 0 | -0.021 | -0.005 | 39.531 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | THR | 0 | -0.029 | -0.018 | 36.065 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | THR | 0 | 0.038 | 0.005 | 33.022 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLY | 0 | 0.047 | 0.025 | 35.710 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ASP | -1 | -0.779 | -0.874 | 38.517 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ILE | 0 | 0.014 | 0.023 | 36.303 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | GLU | -1 | -0.856 | -0.911 | 36.976 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | VAL | 0 | -0.001 | -0.013 | 39.961 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | SER | 0 | -0.052 | -0.054 | 43.070 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | LYS | 1 | 0.745 | 0.875 | 37.809 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | TYR | 0 | -0.062 | -0.049 | 42.930 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ASP | -1 | -0.892 | -0.946 | 47.817 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | GLY | 0 | -0.037 | -0.013 | 51.141 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ILE | 0 | 0.000 | 0.005 | 46.428 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | LYS | 1 | 0.933 | 0.970 | 50.476 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | VAL | 0 | 0.007 | -0.004 | 45.704 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | VAL | 0 | -0.063 | -0.026 | 48.358 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ARG | 1 | 0.881 | 0.915 | 44.819 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | PHE | 0 | 0.008 | -0.001 | 44.774 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ASP | -1 | -0.775 | -0.874 | 42.504 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | LYS | 1 | 0.847 | 0.920 | 40.556 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | PHE | 0 | 0.056 | 0.021 | 36.135 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | THR | 0 | -0.007 | -0.005 | 40.802 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | ASP | -1 | -0.845 | -0.926 | 42.885 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | ALA | 0 | 0.000 | 0.010 | 43.349 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | 0.014 | -0.007 | 39.316 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | LEU | 0 | -0.021 | -0.009 | 45.131 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | GLU | -1 | -0.760 | -0.861 | 48.287 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | LEU | 0 | -0.032 | 0.004 | 45.553 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | LYS | 1 | 0.781 | 0.869 | 45.987 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ARG | 1 | 0.804 | 0.889 | 50.352 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | GLY | 0 | -0.008 | 0.005 | 52.754 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | ARG | 1 | 0.805 | 0.894 | 53.179 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | ALA | 0 | -0.030 | -0.025 | 49.255 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | ASP | -1 | -0.824 | -0.904 | 50.736 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | ALA | 0 | -0.026 | -0.025 | 45.595 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | VAL | 0 | -0.018 | 0.004 | 41.420 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | VAL | 0 | -0.011 | 0.001 | 39.046 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | LEU | 0 | -0.009 | 0.003 | 36.103 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | ASP | -1 | -0.726 | -0.850 | 31.642 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | SER | 0 | 0.011 | 0.005 | 30.307 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | ALA | 0 | 0.011 | 0.013 | 28.971 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | THR | 0 | -0.014 | -0.046 | 31.058 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | ALA | 0 | -0.008 | -0.002 | 33.907 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | ARG | 1 | 0.887 | 0.946 | 31.842 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | ALA | 0 | 0.016 | 0.015 | 33.059 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | PHE | 0 | 0.027 | 0.007 | 34.979 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | VAL | 0 | -0.005 | -0.012 | 38.474 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ALA | 0 | -0.031 | -0.006 | 36.531 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | LYN | 0 | -0.011 | 0.025 | 38.568 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | ASN | 0 | -0.098 | -0.064 | 40.765 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | PRO | 0 | 0.069 | 0.027 | 43.680 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | ASP | -1 | -0.785 | -0.868 | 44.992 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | LEU | 0 | 0.001 | 0.009 | 43.506 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | VAL | 0 | -0.040 | -0.029 | 42.342 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ILE | 0 | 0.030 | 0.024 | 36.296 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | SER | 0 | -0.040 | -0.023 | 40.560 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | SER | 0 | -0.018 | -0.004 | 38.174 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.015 | 0.011 | 36.583 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | VAL | 0 | -0.032 | -0.005 | 30.748 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | LEU | 0 | 0.010 | 0.015 | 33.880 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | SER | 0 | 0.000 | -0.019 | 32.303 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | SER | 0 | -0.047 | -0.010 | 29.637 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | GLU | -1 | -0.812 | -0.874 | 25.211 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | GLN | 0 | -0.047 | -0.037 | 22.198 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | TYR | 0 | -0.038 | -0.023 | 19.805 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | GLY | 0 | 0.033 | -0.002 | 16.752 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | ILE | 0 | -0.008 | 0.002 | 10.853 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | -0.003 | 0.005 | 11.922 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | VAL | 0 | 0.036 | 0.000 | 6.558 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | ARG | 1 | 0.742 | 0.833 | 3.508 | -2.712 | -2.518 | 0.002 | -0.064 | -0.131 | 0.000 |
196 | A | 196 | LYS | 1 | 0.816 | 0.896 | 7.227 | -0.523 | -0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | GLU | -1 | -0.771 | -0.872 | 5.294 | 1.698 | 1.698 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | ASP | -1 | -0.749 | -0.846 | 2.716 | 4.103 | 5.055 | 1.745 | -0.956 | -1.741 | -0.007 |
199 | A | 199 | THR | 0 | -0.024 | -0.041 | 3.656 | -1.089 | -1.087 | 0.000 | 0.092 | -0.093 | 0.000 |
200 | A | 200 | ASP | -1 | -0.755 | -0.874 | 2.135 | -9.781 | -7.695 | 5.189 | -3.591 | -3.684 | -0.055 |
201 | A | 201 | LEU | 0 | 0.007 | -0.004 | 2.572 | -1.269 | -0.436 | 0.420 | -0.363 | -0.890 | 0.002 |
202 | A | 202 | LEU | 0 | -0.020 | 0.003 | 4.370 | -0.150 | -0.079 | 0.000 | -0.020 | -0.050 | 0.000 |
203 | A | 203 | GLU | -1 | -0.742 | -0.838 | 7.585 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | PHE | 0 | -0.020 | 0.012 | 7.278 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | ILE | 0 | 0.020 | -0.001 | 7.729 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ASN | 0 | 0.014 | -0.007 | 10.268 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | SER | 0 | -0.038 | -0.030 | 12.143 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | VAL | 0 | -0.002 | 0.004 | 12.421 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | LEU | 0 | -0.034 | -0.020 | 14.373 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ARG | 1 | 0.722 | 0.828 | 14.218 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | GLU | -1 | -0.859 | -0.893 | 17.638 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | LEU | 0 | -0.017 | -0.018 | 17.399 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | LYS | 1 | 0.840 | 0.926 | 19.639 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | LYS | 1 | 0.793 | 0.899 | 22.720 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | SER | 0 | -0.023 | -0.043 | 24.589 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | PRO | 0 | 0.017 | -0.028 | 28.053 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | TYR | 0 | -0.008 | 0.010 | 30.794 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | ASP | -1 | -0.761 | -0.860 | 27.701 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | VAL | 0 | 0.020 | 0.020 | 27.276 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.056 | -0.023 | 29.667 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ILE | 0 | -0.003 | -0.002 | 31.546 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | GLU | -1 | -0.769 | -0.873 | 25.833 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | LYS | 1 | 0.878 | 0.961 | 30.660 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | TRP | 0 | -0.054 | -0.039 | 33.379 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | PHE | 0 | -0.025 | -0.003 | 33.524 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | SER | 0 | -0.069 | -0.028 | 30.358 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |