![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 2JJLR
Calculation Name: 4KEJ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4KEJ
Chain ID: A
UniProt ID: E9Q401
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 | OptAll |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 183 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1981443.34501 |
---|---|
FMO2-HF: Nuclear repulsion | 1908552.464787 |
FMO2-HF: Total energy | -72890.880223 |
FMO2-MP2: Total energy | -73100.022732 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F025298/ligand_interaction/ligand_F025298.png)
Ligand Interaction
![ligand interaction](./Kdata/F025298/ligand_interaction/ligand_interaction_F025298.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:12:GLN)
Summations of interaction energy for
fragment #1(A:12:GLN)
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. |
-46.956 | -48.995 | 23.714 | -9.621 | -12.049 | 0.014 |
Interaction energy analysis for fragmet #1(A:12:GLN)
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 | 14 | LEU | 0 | 0.030 | 0.021 | 2.040 | -7.658 | -5.919 | 5.395 | -3.361 | -3.772 | -0.034 |
4 | A | 15 | ARG | 1 | 0.808 | 0.898 | 1.843 | -25.073 | -30.288 | 14.942 | -4.771 | -4.955 | 0.054 |
5 | A | 16 | THR | 0 | 0.008 | -0.009 | 5.868 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 17 | ASP | -1 | -0.953 | -0.995 | 9.095 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 18 | ASP | -1 | -0.869 | -0.919 | 4.800 | -3.477 | -3.425 | -0.001 | -0.002 | -0.048 | 0.000 |
8 | A | 19 | GLU | -1 | -0.849 | -0.888 | 8.390 | -1.026 | -1.026 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 20 | VAL | 0 | -0.068 | -0.046 | 7.502 | -0.639 | -0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 21 | VAL | 0 | 0.051 | 0.028 | 10.164 | 0.443 | 0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 22 | LEU | 0 | 0.005 | -0.002 | 11.737 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 23 | GLN | 0 | 0.013 | 0.000 | 13.171 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 24 | CYS | 0 | 0.011 | 0.017 | 15.072 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 25 | THR | 0 | -0.008 | 0.001 | 17.587 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 26 | ALA | 0 | 0.062 | 0.043 | 19.912 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 27 | THR | 0 | -0.027 | -0.023 | 23.701 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 28 | ILE | 0 | 0.009 | 0.011 | 26.466 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 29 | HIS | 0 | 0.025 | 0.007 | 30.287 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 30 | LYS | 1 | 0.895 | 0.945 | 29.559 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 31 | GLU | -1 | -0.872 | -0.915 | 28.148 | -0.560 | -0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 32 | GLN | 0 | -0.069 | -0.053 | 21.918 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 33 | GLN | 0 | 0.023 | 0.027 | 22.679 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 34 | LYS | 1 | 0.909 | 0.951 | 14.905 | 1.520 | 1.520 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 35 | LEU | 0 | -0.012 | 0.017 | 19.248 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 36 | CYS | 0 | -0.026 | -0.005 | 17.001 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 37 | LEU | 0 | 0.015 | 0.008 | 17.269 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 38 | ALA | 0 | 0.026 | 0.021 | 18.396 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 39 | ALA | 0 | 0.004 | -0.004 | 21.114 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 40 | GLU | -1 | -0.880 | -0.945 | 23.619 | -0.450 | -0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 41 | GLY | 0 | 0.028 | -0.003 | 26.162 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 42 | PHE | 0 | -0.058 | -0.021 | 28.055 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 43 | GLY | 0 | 0.003 | 0.009 | 31.438 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 44 | ASN | 0 | -0.026 | -0.021 | 31.469 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 45 | ARG | 1 | 0.807 | 0.867 | 28.602 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 46 | LEU | 0 | -0.039 | -0.011 | 27.225 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 47 | CYS | 0 | -0.041 | 0.024 | 22.974 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 48 | PHE | 0 | -0.024 | -0.015 | 23.927 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 49 | LEU | 0 | -0.017 | -0.015 | 20.898 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 50 | GLU | -1 | -0.767 | -0.884 | 21.168 | -0.727 | -0.727 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 51 | SER | 0 | -0.008 | -0.029 | 21.310 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 52 | THR | 0 | -0.060 | -0.046 | 17.904 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 53 | SER | 0 | -0.074 | -0.047 | 21.163 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 54 | ASN | 0 | 0.014 | 0.021 | 22.119 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 55 | SER | 0 | 0.063 | 0.035 | 20.185 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 56 | LYS | 1 | 0.870 | 0.914 | 15.447 | 1.271 | 1.271 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 57 | ASN | 0 | -0.035 | -0.030 | 14.778 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 58 | VAL | 0 | 0.024 | 0.025 | 16.256 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 59 | PRO | 0 | 0.056 | 0.038 | 17.308 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 60 | PRO | 0 | -0.044 | -0.025 | 20.351 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 61 | ASP | -1 | -0.826 | -0.886 | 22.572 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 62 | LEU | 0 | -0.002 | -0.018 | 14.841 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 63 | SER | 0 | -0.082 | -0.058 | 17.944 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 64 | ILE | 0 | 0.017 | 0.016 | 20.151 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 65 | CYS | 0 | -0.040 | -0.014 | 16.883 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 66 | THR | 0 | -0.060 | -0.027 | 13.793 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 67 | PHE | 0 | 0.018 | -0.004 | 13.956 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 68 | VAL | 0 | 0.003 | 0.014 | 12.420 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 69 | LEU | 0 | -0.013 | -0.001 | 7.875 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 70 | GLU | -1 | -0.765 | -0.847 | 11.831 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 71 | GLN | 0 | -0.034 | -0.031 | 14.486 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 72 | SER | 0 | -0.001 | -0.002 | 12.257 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 73 | LEU | 0 | -0.002 | 0.003 | 14.345 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 74 | SER | 0 | 0.031 | 0.010 | 17.387 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 75 | VAL | 0 | 0.104 | 0.044 | 19.292 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 76 | ARG | 1 | 0.836 | 0.907 | 22.081 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 77 | ALA | 0 | 0.005 | -0.003 | 21.065 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 78 | LEU | 0 | 0.042 | 0.025 | 21.291 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 79 | GLN | 0 | -0.006 | -0.029 | 23.212 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 80 | GLU | -1 | -0.871 | -0.900 | 26.183 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 81 | MET | 0 | -0.038 | -0.012 | 21.534 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 82 | LEU | 0 | 0.030 | 0.029 | 26.103 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 83 | ALA | 0 | 0.012 | 0.014 | 28.992 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 84 | ASN | 0 | -0.090 | -0.065 | 30.023 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 85 | THR | 0 | -0.081 | -0.033 | 30.225 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 86 | VAL | 0 | -0.089 | -0.034 | 32.834 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 110 | HIS | 0 | 0.055 | 0.025 | 8.618 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 111 | ARG | 1 | 0.855 | 0.928 | 8.509 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 112 | THR | 0 | -0.041 | -0.028 | 6.324 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 113 | LEU | 0 | 0.036 | 0.040 | 7.313 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 114 | LEU | 0 | -0.065 | -0.036 | 9.010 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 115 | TYR | 0 | -0.015 | -0.028 | 10.010 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 116 | GLY | 0 | 0.067 | 0.040 | 14.155 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 117 | HIS | 0 | -0.109 | -0.048 | 14.025 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 118 | ALA | 0 | 0.045 | 0.033 | 16.161 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 119 | ILE | 0 | -0.053 | -0.043 | 12.347 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 120 | LEU | 0 | 0.018 | 0.030 | 15.235 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 121 | LEU | 0 | -0.008 | -0.018 | 13.698 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 122 | ARG | 1 | 0.888 | 0.948 | 16.092 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 123 | HIS | 0 | 0.011 | 0.015 | 16.940 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 124 | SER | 0 | -0.055 | -0.067 | 15.824 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 125 | TYR | 0 | -0.038 | -0.006 | 18.678 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 126 | SER | 0 | 0.000 | -0.029 | 22.125 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 127 | GLY | 0 | -0.039 | -0.006 | 21.574 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 128 | MET | 0 | -0.044 | -0.005 | 22.572 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 129 | TYR | 0 | -0.018 | -0.048 | 19.198 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 130 | LEU | 0 | 0.015 | 0.007 | 17.912 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 131 | CYS | 0 | -0.044 | 0.001 | 21.002 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 132 | CYS | 0 | 0.008 | 0.013 | 23.896 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 133 | LEU | 0 | 0.014 | 0.005 | 26.104 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 134 | SER | 0 | 0.010 | -0.009 | 29.742 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 135 | THR | 0 | -0.069 | -0.032 | 32.690 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 136 | SER | 0 | 0.002 | -0.002 | 32.743 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 137 | ARG | 1 | 0.822 | 0.910 | 33.067 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 138 | SER | 0 | 0.048 | 0.004 | 29.294 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 139 | SER | 0 | -0.087 | -0.045 | 31.389 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 140 | THR | 0 | -0.045 | -0.022 | 30.431 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 141 | ASP | -1 | -0.754 | -0.860 | 33.036 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 142 | LYS | 1 | 0.829 | 0.892 | 34.975 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 143 | LEU | 0 | -0.025 | -0.012 | 34.753 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 144 | ALA | 0 | 0.007 | 0.019 | 29.803 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 145 | PHE | 0 | -0.059 | -0.030 | 29.418 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 146 | ASP | -1 | -0.697 | -0.823 | 28.921 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 147 | VAL | 0 | 0.011 | 0.001 | 22.672 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 148 | GLY | 0 | 0.025 | -0.017 | 25.352 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 149 | LEU | 0 | -0.029 | 0.004 | 21.992 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 150 | GLN | 0 | -0.015 | -0.028 | 24.983 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 151 | GLU | -1 | -0.755 | -0.854 | 25.134 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 152 | ASP | -1 | -0.870 | -0.900 | 26.444 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 153 | THR | 0 | 0.054 | 0.018 | 21.744 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 154 | THR | 0 | -0.077 | -0.050 | 24.185 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 155 | GLY | 0 | 0.012 | 0.004 | 26.893 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 156 | GLU | -1 | -0.832 | -0.940 | 24.743 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 157 | ALA | 0 | 0.006 | 0.007 | 24.507 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 158 | CYS | 0 | -0.063 | -0.028 | 21.873 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 159 | TRP | 0 | 0.002 | 0.009 | 17.858 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 160 | TRP | 0 | -0.009 | -0.020 | 17.563 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 161 | THR | 0 | -0.006 | -0.013 | 17.223 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 162 | ILE | 0 | -0.033 | 0.000 | 10.794 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 163 | HIS | 0 | -0.017 | -0.026 | 15.108 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 164 | PRO | 0 | 0.023 | 0.019 | 14.027 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 165 | ALA | 0 | 0.032 | 0.015 | 14.338 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 166 | SER | 0 | -0.047 | -0.035 | 15.653 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 167 | LYS | 1 | 0.947 | 0.967 | 16.366 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 168 | GLN | 0 | -0.076 | -0.034 | 13.289 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 169 | GLN | 0 | 0.004 | -0.010 | 9.995 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 170 | SER | 0 | 0.005 | 0.015 | 12.800 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 171 | GLU | -1 | -0.793 | -0.903 | 14.979 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 172 | GLY | 0 | -0.020 | -0.008 | 16.148 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 173 | GLU | -1 | -0.892 | -0.943 | 11.205 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 174 | LYS | 1 | 0.895 | 0.946 | 7.603 | -3.605 | -3.605 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 175 | VAL | 0 | 0.043 | 0.034 | 7.389 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 176 | ARG | 1 | 0.858 | 0.919 | 4.294 | -0.844 | -0.700 | -0.001 | -0.038 | -0.105 | 0.000 |
143 | A | 177 | VAL | 0 | -0.005 | -0.014 | 2.003 | -1.851 | -1.041 | 3.379 | -1.348 | -2.840 | -0.006 |
144 | A | 178 | GLY | 0 | -0.005 | -0.010 | 4.092 | -0.796 | -0.520 | 0.000 | -0.077 | -0.198 | 0.000 |
145 | A | 179 | ASP | -1 | -0.820 | -0.868 | 6.921 | -1.032 | -1.032 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 180 | ASP | -1 | -0.851 | -0.904 | 9.340 | -2.042 | -2.042 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 181 | LEU | 0 | -0.063 | -0.036 | 9.543 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 182 | ILE | 0 | 0.010 | 0.007 | 13.840 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 183 | LEU | 0 | 0.006 | 0.003 | 13.940 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 184 | VAL | 0 | 0.009 | 0.004 | 17.958 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 185 | SER | 0 | -0.015 | 0.003 | 21.147 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 186 | VAL | 0 | 0.049 | 0.000 | 21.467 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 187 | SER | 0 | -0.025 | -0.002 | 24.186 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 188 | SER | 0 | -0.053 | -0.037 | 26.815 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 189 | GLU | -1 | -0.923 | -0.951 | 25.378 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 190 | ARG | 1 | 0.769 | 0.885 | 25.862 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 191 | TYR | 0 | 0.020 | 0.009 | 21.968 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 192 | LEU | 0 | 0.024 | 0.017 | 18.006 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 193 | HIS | 0 | -0.103 | -0.061 | 21.189 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 194 | LEU | 0 | 0.006 | -0.004 | 22.008 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 195 | SER | 0 | -0.027 | -0.018 | 23.816 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 196 | TYR | 0 | 0.007 | -0.016 | 27.528 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 197 | GLY | 0 | 0.034 | 0.029 | 30.298 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 198 | ASN | 0 | -0.057 | -0.043 | 33.742 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 199 | SER | 0 | -0.033 | -0.016 | 34.789 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 200 | SER | 0 | 0.002 | 0.010 | 30.616 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 201 | TRP | 0 | 0.020 | 0.005 | 25.782 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 202 | HIS | 0 | -0.036 | -0.028 | 26.962 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 203 | VAL | 0 | 0.036 | 0.011 | 21.558 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 204 | ASP | -1 | -0.791 | -0.858 | 24.785 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 205 | ALA | 0 | 0.065 | 0.034 | 24.767 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 206 | ALA | 0 | 0.006 | 0.013 | 26.303 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 207 | PHE | 0 | 0.023 | -0.008 | 27.247 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 208 | GLN | 0 | -0.023 | -0.007 | 27.328 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 209 | GLN | 0 | 0.046 | 0.026 | 21.753 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 210 | THR | 0 | -0.043 | -0.029 | 19.500 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 211 | LEU | 0 | -0.036 | 0.003 | 16.479 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 212 | TRP | 0 | -0.009 | -0.025 | 14.651 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 213 | SER | 0 | -0.032 | -0.035 | 11.855 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 214 | VAL | 0 | -0.061 | -0.028 | 9.242 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 215 | ALA | 0 | -0.006 | 0.003 | 6.773 | -0.954 | -0.954 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 216 | PRO | 0 | 0.000 | 0.003 | 3.777 | 0.454 | 0.609 | 0.000 | -0.024 | -0.131 | 0.000 |
183 | A | 217 | ILE | 0 | -0.003 | 0.003 | 7.081 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |