![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: K93Y3
Calculation Name: 3R8K-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3R8K
Chain ID: A
UniProt ID: Q9Y5Z4
Base Structure: X-ray
Registration Date: 2023-06-21
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 | 180 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1856295.227371 |
---|---|
FMO2-HF: Nuclear repulsion | 1785413.796895 |
FMO2-HF: Total energy | -70881.430476 |
FMO2-MP2: Total energy | -71089.6904 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F025113/ligand_interaction/ligand_F025113.png)
Ligand Interaction
![ligand interaction](./Kdata/F025113/ligand_interaction/ligand_interaction_F025113.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:19:ALA)
Summations of interaction energy for
fragment #1(A:19: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. |
-1.23 | 1.072 | -0.012 | -1.138 | -1.151 | 0.004 |
Interaction energy analysis for fragmet #1(A:19: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 | 21 | GLU | -1 | -0.953 | -0.965 | 3.814 | -2.023 | 0.279 | -0.012 | -1.138 | -1.151 | 0.004 |
4 | A | 22 | THR | 0 | -0.028 | -0.020 | 5.503 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 23 | PRO | 0 | -0.002 | 0.012 | 8.026 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 24 | GLY | 0 | 0.032 | 0.013 | 11.364 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 25 | TRP | 0 | -0.033 | -0.016 | 12.452 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 26 | LYS | 1 | 0.935 | 0.950 | 15.106 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 27 | ALA | 0 | 0.020 | 0.012 | 17.849 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 28 | PRO | 0 | 0.007 | 0.015 | 19.954 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 29 | GLU | -1 | -0.787 | -0.877 | 23.534 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 30 | ASP | -1 | -0.944 | -0.974 | 26.520 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 31 | ALA | 0 | -0.055 | -0.026 | 22.451 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 32 | GLY | 0 | -0.032 | -0.010 | 24.525 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 33 | PRO | 0 | -0.004 | 0.015 | 24.979 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 34 | GLN | 0 | 0.040 | 0.015 | 19.979 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 35 | PRO | 0 | 0.028 | 0.016 | 21.532 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 36 | GLY | 0 | 0.009 | 0.006 | 23.925 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 37 | SER | 0 | -0.057 | -0.030 | 26.320 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 38 | TYR | 0 | -0.085 | -0.095 | 27.979 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 39 | GLU | -1 | -0.841 | -0.901 | 29.673 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 40 | ILE | 0 | 0.000 | 0.000 | 31.144 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 41 | ARG | 1 | 0.724 | 0.825 | 34.138 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 42 | HIS | 0 | 0.004 | 0.003 | 37.386 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 43 | TYR | 0 | -0.040 | -0.009 | 40.215 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 44 | GLY | 0 | 0.050 | 0.020 | 43.488 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 45 | PRO | 0 | -0.021 | -0.002 | 46.410 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 46 | ALA | 0 | -0.037 | -0.026 | 49.832 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 47 | LYS | 1 | 0.877 | 0.940 | 51.575 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 48 | TRP | 0 | -0.020 | -0.018 | 47.097 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 49 | VAL | 0 | -0.016 | 0.006 | 54.208 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 50 | SER | 0 | 0.032 | -0.019 | 54.351 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 51 | THR | 0 | -0.021 | 0.002 | 56.669 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 52 | SER | 0 | 0.009 | 0.001 | 56.850 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 53 | VAL | 0 | -0.039 | -0.024 | 57.267 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 54 | GLU | -1 | -0.799 | -0.878 | 57.767 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 55 | SER | 0 | 0.030 | 0.021 | 55.581 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 56 | MET | 0 | 0.019 | 0.019 | 54.189 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 57 | ASP | -1 | -0.917 | -0.945 | 53.118 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 58 | TRP | 0 | 0.039 | -0.003 | 47.489 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 59 | ASP | -1 | -0.774 | -0.907 | 49.345 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 60 | SER | 0 | -0.026 | 0.005 | 51.956 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 61 | ALA | 0 | 0.040 | 0.016 | 54.086 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 62 | ILE | 0 | 0.004 | 0.000 | 50.323 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 63 | GLN | 0 | -0.002 | 0.005 | 53.667 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 64 | THR | 0 | -0.030 | -0.018 | 55.972 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 65 | GLY | 0 | 0.036 | 0.002 | 56.844 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 66 | PHE | 0 | -0.014 | -0.009 | 54.140 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 67 | THR | 0 | -0.027 | -0.021 | 56.282 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 68 | LYS | 1 | 0.837 | 0.887 | 59.692 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 69 | LEU | 0 | -0.018 | 0.000 | 55.494 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 70 | ASN | 0 | 0.008 | -0.002 | 58.138 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 71 | SER | 0 | 0.008 | -0.010 | 59.416 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 72 | TYR | 0 | -0.018 | -0.013 | 59.822 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 73 | ILE | 0 | 0.014 | 0.015 | 56.524 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 74 | GLN | 0 | -0.014 | -0.008 | 59.416 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 75 | GLY | 0 | -0.003 | 0.004 | 63.036 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 76 | LYS | 1 | 0.854 | 0.939 | 65.333 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 77 | ASN | 0 | -0.037 | -0.062 | 64.286 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 78 | GLU | -1 | -0.831 | -0.937 | 66.957 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 79 | LYS | 1 | 0.756 | 0.887 | 64.864 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 80 | GLU | -1 | -0.955 | -0.975 | 68.746 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 81 | MET | 0 | -0.036 | -0.009 | 62.443 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 82 | LYS | 1 | 0.831 | 0.923 | 62.528 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 83 | ILE | 0 | -0.034 | -0.024 | 57.547 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 84 | LYS | 1 | 0.848 | 0.907 | 55.183 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 85 | MET | 0 | 0.030 | 0.025 | 52.449 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 86 | THR | 0 | -0.066 | -0.064 | 50.330 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 87 | ALA | 0 | -0.046 | 0.005 | 45.951 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 88 | PRO | 0 | -0.033 | -0.013 | 43.979 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 89 | VAL | 0 | 0.062 | 0.012 | 46.498 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 90 | THR | 0 | 0.026 | 0.006 | 45.912 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 91 | SER | 0 | -0.090 | -0.064 | 47.605 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 92 | TYR | 0 | -0.009 | -0.021 | 47.715 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 93 | VAL | 0 | 0.001 | 0.000 | 48.045 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 94 | GLU | -1 | -0.835 | -0.912 | 48.855 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 95 | PRO | 0 | -0.030 | -0.020 | 48.517 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 96 | GLY | 0 | 0.082 | 0.045 | 51.708 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 97 | SER | 0 | -0.064 | -0.042 | 53.316 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 98 | GLY | 0 | 0.010 | -0.001 | 51.892 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 99 | PRO | 0 | -0.027 | -0.017 | 48.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 100 | PHE | 0 | -0.013 | -0.009 | 50.432 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 101 | SER | 0 | -0.054 | -0.011 | 54.138 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 102 | GLU | -1 | -0.915 | -0.952 | 54.949 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 103 | SER | 0 | -0.067 | -0.030 | 52.697 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 104 | THR | 0 | 0.022 | -0.016 | 54.688 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 105 | ILE | 0 | -0.089 | -0.041 | 51.962 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 106 | THR | 0 | 0.030 | 0.002 | 52.835 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 107 | ILE | 0 | -0.066 | -0.006 | 52.335 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 108 | SER | 0 | 0.040 | 0.000 | 51.237 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 109 | LEU | 0 | -0.035 | -0.010 | 51.852 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 110 | TYR | 0 | 0.051 | 0.030 | 49.502 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 111 | ILE | 0 | 0.007 | 0.028 | 51.897 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 112 | PRO | 0 | 0.006 | 0.012 | 52.893 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 113 | SER | 0 | 0.068 | 0.021 | 51.776 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 114 | GLU | -1 | -0.842 | -0.912 | 53.685 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 115 | GLN | 0 | -0.033 | -0.024 | 57.189 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 116 | GLN | 0 | 0.009 | 0.015 | 53.307 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 117 | PHE | 0 | -0.034 | -0.016 | 56.727 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 118 | ASP | -1 | -0.833 | -0.913 | 59.426 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 119 | PRO | 0 | 0.003 | 0.014 | 59.269 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 120 | PRO | 0 | -0.044 | -0.021 | 61.806 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 121 | ARG | 1 | 1.031 | 1.036 | 63.799 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 122 | PRO | 0 | -0.018 | -0.010 | 63.006 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 123 | LEU | 0 | -0.014 | 0.015 | 65.373 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 124 | GLU | -1 | -0.875 | -0.911 | 65.458 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 125 | SER | 0 | 0.019 | -0.003 | 66.565 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 126 | ASP | -1 | -0.834 | -0.889 | 63.922 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 127 | VAL | 0 | -0.048 | -0.014 | 60.605 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 128 | PHE | 0 | 0.003 | -0.003 | 57.482 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 129 | ILE | 0 | -0.018 | -0.018 | 58.514 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 130 | GLU | -1 | -0.788 | -0.839 | 52.279 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 131 | ASP | -1 | -0.877 | -0.949 | 55.404 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 132 | ARG | 1 | 0.762 | 0.849 | 48.164 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 133 | ALA | 0 | 0.026 | 0.010 | 49.965 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 134 | GLU | -1 | -0.895 | -0.949 | 45.831 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 135 | MET | 0 | -0.024 | -0.012 | 43.799 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 136 | THR | 0 | -0.001 | 0.005 | 37.602 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 137 | VAL | 0 | -0.047 | -0.030 | 39.064 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 138 | PHE | 0 | 0.005 | -0.003 | 33.595 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 139 | VAL | 0 | 0.007 | 0.001 | 35.224 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 140 | ARG | 1 | 0.908 | 0.950 | 29.474 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 141 | SER | 0 | -0.020 | -0.017 | 33.934 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 142 | PHE | 0 | -0.051 | -0.022 | 34.123 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 143 | ASP | -1 | -0.853 | -0.926 | 33.572 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 144 | GLY | 0 | 0.010 | -0.010 | 36.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 145 | PHE | 0 | -0.025 | -0.027 | 40.323 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 146 | SER | 0 | 0.012 | -0.001 | 43.258 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 147 | SER | 0 | 0.039 | 0.016 | 44.192 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 148 | ALA | 0 | 0.000 | 0.008 | 44.872 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 149 | GLN | 0 | -0.028 | -0.015 | 43.726 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 150 | LYS | 1 | 0.854 | 0.939 | 36.468 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 151 | ASN | 0 | -0.025 | -0.021 | 40.048 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 152 | GLN | 0 | 0.021 | 0.010 | 40.328 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 153 | GLU | -1 | -0.803 | -0.873 | 36.499 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 154 | GLN | 0 | 0.000 | -0.019 | 34.080 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 155 | LEU | 0 | 0.006 | 0.003 | 35.970 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 156 | LEU | 0 | 0.011 | 0.021 | 37.122 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 157 | THR | 0 | -0.046 | -0.026 | 31.282 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 158 | LEU | 0 | -0.017 | -0.021 | 32.291 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 159 | ALA | 0 | -0.008 | -0.006 | 33.573 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 160 | SER | 0 | -0.062 | -0.032 | 31.814 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 161 | ILE | 0 | 0.054 | 0.021 | 27.503 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 162 | LEU | 0 | -0.027 | 0.004 | 29.689 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 163 | ARG | 1 | 0.840 | 0.910 | 31.722 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 164 | GLU | -1 | -0.966 | -0.975 | 26.633 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 165 | ASP | -1 | -0.907 | -0.922 | 26.293 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 166 | GLY | 0 | -0.027 | -0.022 | 28.161 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 167 | LYS | 1 | 0.811 | 0.900 | 29.530 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 168 | VAL | 0 | -0.008 | -0.008 | 33.254 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 169 | PHE | 0 | -0.013 | -0.011 | 35.449 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 170 | ASP | -1 | -0.858 | -0.960 | 39.191 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 171 | GLU | -1 | -0.915 | -0.946 | 40.137 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 172 | LYS | 1 | 0.893 | 0.956 | 42.709 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 173 | VAL | 0 | 0.016 | 0.026 | 46.240 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 174 | TYR | 0 | -0.011 | -0.008 | 42.960 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 175 | TYR | 0 | 0.047 | 0.017 | 43.351 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 176 | THR | 0 | -0.021 | 0.006 | 43.168 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 177 | ALA | 0 | -0.005 | 0.000 | 42.335 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 178 | GLY | 0 | 0.035 | 0.021 | 42.808 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 179 | TYR | 0 | -0.074 | -0.075 | 41.034 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 180 | ASN | 0 | -0.087 | -0.036 | 41.826 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 181 | SER | 0 | 0.064 | 0.047 | 45.595 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 182 | PRO | 0 | 0.034 | 0.004 | 47.130 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 183 | VAL | 0 | 0.024 | 0.012 | 49.709 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 184 | LYS | 1 | 0.868 | 0.961 | 44.562 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 185 | LEU | 0 | -0.037 | -0.022 | 47.583 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 186 | LEU | 0 | 0.019 | -0.009 | 43.297 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 187 | ASN | 0 | -0.029 | -0.020 | 40.178 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 188 | ARG | 1 | 0.911 | 0.961 | 38.500 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 189 | ASN | 0 | 0.004 | 0.022 | 34.493 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 190 | ASN | 0 | 0.021 | 0.013 | 38.393 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 191 | GLU | -1 | -0.677 | -0.800 | 37.951 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 192 | VAL | 0 | -0.027 | -0.003 | 38.033 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 193 | TRP | 0 | -0.013 | -0.040 | 38.324 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 194 | LEU | 0 | 0.035 | 0.039 | 37.681 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 195 | ILE | 0 | 0.029 | 0.022 | 39.379 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 196 | GLN | 0 | 0.000 | 0.001 | 36.184 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 197 | LYS | 1 | 0.925 | 0.967 | 39.824 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 198 | ASN | 0 | -0.003 | 0.004 | 41.174 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |