![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: N9YJQ
Calculation Name: 3EVZ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3EVZ
Chain ID: A
UniProt ID: Q8U2I7
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 | 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 | 198 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2339988.165002 |
---|---|
FMO2-HF: Nuclear repulsion | 2262595.264691 |
FMO2-HF: Total energy | -77392.900311 |
FMO2-MP2: Total energy | -77622.884008 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030020/ligand_interaction/ligand_F030020.png)
Ligand Interaction
![ligand interaction](./Kdata/F030020/ligand_interaction/ligand_interaction_F030020.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:34:PHE)
Summations of interaction energy for
fragment #1(A:34:PHE)
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. |
-20.211 | -12.199 | 4.395 | -4.168 | -8.241 | 0.038 |
Interaction energy analysis for fragmet #1(A:34:PHE)
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 | 36 | ASN | 0 | 0.064 | 0.041 | 2.633 | -6.319 | -1.959 | 3.993 | -3.020 | -5.333 | 0.034 |
4 | A | 37 | ARG | 1 | 0.852 | 0.917 | 2.861 | -7.124 | -4.623 | 0.394 | -0.908 | -1.987 | 0.004 |
5 | A | 38 | GLN | 0 | 0.037 | 0.014 | 3.861 | -0.762 | -0.119 | 0.001 | -0.148 | -0.497 | 0.000 |
6 | A | 39 | ALA | 0 | 0.053 | 0.024 | 6.378 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 40 | ARG | 1 | 0.900 | 0.939 | 3.515 | -2.782 | -2.360 | 0.008 | -0.090 | -0.341 | 0.000 |
8 | A | 41 | ILE | 0 | -0.008 | 0.002 | 7.664 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 42 | LEU | 0 | 0.016 | 0.020 | 9.905 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 43 | TYR | 0 | 0.009 | 0.011 | 11.972 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 44 | ASN | 0 | -0.018 | -0.036 | 11.704 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 45 | LYS | 1 | 0.862 | 0.932 | 13.997 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 46 | ALA | 0 | 0.015 | 0.014 | 15.884 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 47 | ILE | 0 | 0.001 | -0.006 | 17.488 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 48 | ALA | 0 | -0.022 | -0.019 | 18.360 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 49 | LYS | 1 | 0.889 | 0.949 | 20.080 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 50 | ALA | 0 | -0.013 | -0.013 | 21.804 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 51 | LEU | 0 | -0.018 | -0.008 | 22.430 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 52 | PHE | 0 | -0.002 | -0.004 | 21.757 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 53 | GLY | 0 | 0.066 | 0.048 | 25.064 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 54 | LEU | 0 | -0.050 | -0.029 | 22.131 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 55 | ASP | -1 | -0.816 | -0.891 | 19.242 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 56 | ILE | 0 | 0.019 | 0.023 | 16.148 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 57 | GLU | -1 | -0.804 | -0.859 | 14.325 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 58 | TYR | 0 | -0.048 | -0.047 | 10.730 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 59 | HIS | 0 | 0.068 | 0.021 | 10.803 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 60 | PRO | 0 | 0.003 | 0.003 | 6.872 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 61 | LYS | 1 | 0.837 | 0.902 | 4.735 | -1.920 | -1.834 | -0.001 | -0.002 | -0.083 | 0.000 |
29 | A | 62 | GLY | 0 | 0.102 | 0.072 | 8.937 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 63 | LEU | 0 | -0.010 | 0.004 | 9.487 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 64 | VAL | 0 | -0.001 | -0.003 | 7.330 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 65 | THR | 0 | -0.013 | -0.026 | 10.532 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 66 | THR | 0 | 0.025 | 0.019 | 13.202 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 67 | PRO | 0 | 0.030 | 0.041 | 15.517 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 68 | ILE | 0 | 0.074 | 0.030 | 19.089 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 69 | SER | 0 | -0.030 | -0.013 | 18.591 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 70 | ARG | 1 | 0.954 | 0.960 | 15.711 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 71 | TYR | 0 | 0.093 | 0.045 | 21.898 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 72 | ILE | 0 | -0.012 | -0.012 | 24.158 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 73 | PHE | 0 | -0.021 | -0.012 | 23.873 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 74 | LEU | 0 | 0.012 | 0.016 | 25.733 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 75 | LYS | 1 | 0.884 | 0.948 | 28.054 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 76 | THR | 0 | -0.013 | 0.010 | 28.455 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 77 | PHE | 0 | -0.035 | -0.017 | 27.685 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 78 | LEU | 0 | -0.018 | 0.015 | 30.379 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 79 | ARG | 1 | 0.716 | 0.823 | 33.224 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 80 | GLY | 0 | 0.048 | 0.022 | 35.983 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 81 | GLY | 0 | -0.035 | -0.007 | 36.961 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 82 | GLU | -1 | -0.809 | -0.899 | 35.831 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 83 | VAL | 0 | 0.021 | 0.012 | 36.149 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 84 | ALA | 0 | -0.008 | -0.014 | 32.138 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 85 | LEU | 0 | 0.007 | 0.014 | 30.437 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 86 | GLU | -1 | -0.806 | -0.918 | 23.105 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 87 | ILE | 0 | -0.009 | -0.008 | 25.823 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 88 | GLY | 0 | 0.002 | 0.015 | 22.393 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 89 | THR | 0 | -0.020 | -0.008 | 21.106 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 90 | GLY | 0 | -0.007 | 0.007 | 17.694 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 91 | HIS | 0 | -0.023 | -0.010 | 12.542 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 92 | THR | 0 | -0.045 | -0.007 | 15.115 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 93 | ALA | 0 | 0.082 | 0.041 | 17.490 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 94 | MET | 0 | -0.012 | -0.003 | 18.024 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 95 | MET | 0 | -0.050 | -0.020 | 21.056 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 96 | ALA | 0 | 0.075 | 0.038 | 23.874 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 97 | LEU | 0 | 0.016 | 0.017 | 22.100 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 98 | MET | 0 | -0.078 | -0.034 | 22.491 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 99 | ALA | 0 | 0.023 | 0.007 | 26.704 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 100 | GLU | -1 | -0.748 | -0.843 | 29.345 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 101 | LYS | 1 | 0.848 | 0.926 | 26.636 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 102 | PHE | 0 | -0.057 | -0.037 | 26.704 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 103 | PHE | 0 | -0.031 | -0.021 | 28.914 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 104 | ASN | 0 | 0.042 | 0.032 | 33.685 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 105 | CYS | 0 | -0.043 | 0.006 | 32.708 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 106 | LYS | 1 | 0.980 | 0.985 | 34.018 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 107 | VAL | 0 | -0.021 | -0.005 | 28.869 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 108 | THR | 0 | -0.008 | 0.001 | 31.244 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 109 | ALA | 0 | 0.001 | -0.008 | 25.839 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 110 | THR | 0 | 0.027 | 0.017 | 26.653 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 111 | GLU | -1 | -0.850 | -0.921 | 20.428 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 112 | VAL | 0 | 0.019 | -0.001 | 21.119 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 113 | ASP | -1 | -0.817 | -0.882 | 17.746 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 114 | GLU | -1 | -0.778 | -0.899 | 20.575 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 115 | GLU | -1 | -0.869 | -0.902 | 14.417 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 116 | PHE | 0 | -0.088 | -0.072 | 13.469 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 117 | PHE | 0 | 0.059 | 0.029 | 17.939 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 118 | GLU | -1 | -0.729 | -0.830 | 19.348 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 119 | TYR | 0 | -0.017 | -0.025 | 12.526 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 120 | ALA | 0 | -0.012 | 0.000 | 18.129 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 121 | ARG | 1 | 0.783 | 0.856 | 20.789 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 122 | ARG | 1 | 0.849 | 0.900 | 16.011 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 123 | ASN | 0 | -0.050 | -0.035 | 16.840 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 124 | ILE | 0 | 0.023 | 0.016 | 21.082 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 125 | GLU | -1 | -0.826 | -0.895 | 24.216 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 126 | ARG | 1 | 0.783 | 0.857 | 18.368 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 127 | ASN | 0 | -0.099 | -0.074 | 21.836 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 128 | ASN | 0 | -0.051 | -0.020 | 25.816 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 129 | SER | 0 | -0.065 | -0.043 | 27.438 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 130 | ASN | 0 | -0.023 | -0.029 | 29.391 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 131 | VAL | 0 | -0.055 | -0.011 | 26.925 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 132 | ARG | 1 | 0.973 | 0.989 | 29.643 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 133 | LEU | 0 | 0.001 | 0.000 | 23.822 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 134 | VAL | 0 | -0.062 | -0.023 | 27.826 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 135 | LYS | 1 | 0.836 | 0.902 | 23.810 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 136 | SER | 0 | -0.020 | -0.019 | 26.438 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 137 | ASN | 0 | 0.002 | -0.016 | 26.882 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 138 | GLY | 0 | 0.004 | -0.001 | 27.142 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 139 | GLY | 0 | -0.001 | 0.020 | 28.218 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 140 | ILE | 0 | -0.040 | -0.015 | 27.822 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 141 | ILE | 0 | -0.018 | -0.030 | 29.447 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 142 | LYS | 1 | 0.843 | 0.899 | 32.393 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 143 | GLY | 0 | 0.014 | 0.007 | 34.068 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 144 | VAL | 0 | -0.104 | -0.034 | 29.432 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 145 | VAL | 0 | -0.057 | -0.044 | 31.999 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 146 | GLU | -1 | -0.909 | -0.948 | 34.680 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 147 | GLY | 0 | -0.007 | 0.001 | 38.056 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 148 | THR | 0 | -0.052 | -0.038 | 39.486 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 149 | PHE | 0 | -0.005 | -0.002 | 35.066 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 150 | ASP | -1 | -0.774 | -0.868 | 37.932 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 151 | VAL | 0 | -0.082 | -0.041 | 32.135 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 152 | ILE | 0 | 0.045 | 0.040 | 30.834 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 153 | PHE | 0 | -0.021 | -0.018 | 25.946 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 154 | SER | 0 | 0.020 | -0.004 | 24.267 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 155 | ALA | 0 | -0.030 | -0.021 | 19.643 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 156 | PRO | 0 | 0.026 | 0.036 | 20.168 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 157 | PRO | 0 | 0.052 | 0.007 | 18.530 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 158 | TYR | 0 | -0.006 | 0.006 | 15.251 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 159 | TYR | 0 | 0.000 | 0.001 | 13.337 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 175 | GLY | 0 | 0.085 | 0.048 | 24.089 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 176 | GLY | 0 | -0.042 | -0.032 | 24.963 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 177 | LYS | 1 | 0.894 | 0.934 | 26.839 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 178 | TYR | 0 | -0.084 | -0.060 | 25.377 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 179 | GLY | 0 | 0.042 | 0.036 | 23.321 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 180 | GLU | -1 | -0.788 | -0.906 | 24.151 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 181 | GLU | -1 | -0.832 | -0.899 | 27.122 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 182 | PHE | 0 | 0.082 | 0.035 | 24.831 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 183 | SER | 0 | 0.010 | -0.009 | 25.475 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 184 | VAL | 0 | -0.022 | -0.010 | 27.641 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 185 | LYS | 1 | 0.894 | 0.935 | 28.709 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 186 | LEU | 0 | 0.006 | 0.014 | 27.542 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 187 | LEU | 0 | -0.036 | -0.020 | 30.833 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 188 | GLU | -1 | -0.806 | -0.880 | 33.476 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 189 | GLU | -1 | -0.822 | -0.908 | 32.667 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 190 | ALA | 0 | 0.013 | -0.007 | 33.498 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 191 | PHE | 0 | 0.040 | 0.038 | 35.492 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 192 | ASP | -1 | -0.834 | -0.911 | 38.909 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 193 | HIS | 0 | -0.028 | -0.007 | 37.178 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 194 | LEU | 0 | -0.033 | -0.004 | 35.922 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 195 | ASN | 0 | 0.038 | 0.014 | 39.584 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 196 | PRO | 0 | 0.022 | 0.000 | 42.201 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 197 | GLY | 0 | -0.014 | -0.001 | 42.884 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 198 | GLY | 0 | -0.032 | -0.001 | 39.263 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 199 | LYS | 1 | 0.806 | 0.873 | 34.278 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 200 | VAL | 0 | 0.053 | 0.025 | 30.859 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 201 | ALA | 0 | -0.011 | 0.002 | 29.265 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 202 | LEU | 0 | 0.011 | -0.007 | 26.195 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 203 | TYR | 0 | -0.046 | -0.028 | 18.016 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 204 | LEU | 0 | 0.040 | 0.008 | 22.067 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 205 | PRO | 0 | -0.056 | -0.032 | 18.850 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 206 | ASP | -1 | -0.761 | -0.871 | 20.181 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 207 | LYS | 1 | 0.925 | 0.962 | 17.838 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 208 | GLU | -1 | -0.733 | -0.851 | 23.347 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 209 | LYS | 1 | 0.905 | 0.936 | 27.068 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 210 | LEU | 0 | -0.012 | 0.014 | 23.089 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 211 | LEU | 0 | -0.017 | -0.006 | 24.973 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 212 | ASN | 0 | 0.007 | -0.019 | 28.056 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 213 | VAL | 0 | 0.018 | 0.016 | 30.092 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 214 | ILE | 0 | -0.010 | -0.004 | 26.471 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 215 | LYS | 1 | 0.827 | 0.913 | 31.019 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 216 | GLU | -1 | -0.849 | -0.915 | 33.674 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 217 | ARG | 1 | 0.823 | 0.884 | 33.822 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 218 | GLY | 0 | 0.040 | 0.018 | 34.769 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 219 | ILE | 0 | 0.019 | -0.002 | 36.063 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 220 | LYS | 1 | 0.805 | 0.892 | 38.958 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 221 | LEU | 0 | -0.032 | 0.000 | 36.306 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 222 | GLY | 0 | 0.006 | 0.015 | 40.269 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 223 | TYR | 0 | -0.099 | -0.051 | 36.423 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 224 | SER | 0 | 0.001 | 0.013 | 39.460 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 225 | VAL | 0 | 0.004 | -0.019 | 34.082 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 226 | LYS | 1 | 0.936 | 0.981 | 34.814 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 227 | ASP | -1 | -0.775 | -0.874 | 29.455 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 228 | ILE | 0 | -0.014 | 0.003 | 29.160 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 229 | LYS | 1 | 0.855 | 0.920 | 24.515 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 230 | PHE | 0 | 0.006 | -0.006 | 23.210 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 231 | LYS | 1 | 0.922 | 0.943 | 19.244 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 232 | VAL | 0 | 0.016 | 0.026 | 20.393 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 233 | GLY | 0 | 0.111 | 0.040 | 17.011 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 234 | THR | 0 | -0.060 | -0.019 | 11.980 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 235 | ARG | 1 | 0.813 | 0.889 | 15.433 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 236 | TRP | 0 | 0.018 | 0.007 | 18.406 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 237 | ARG | 1 | 0.848 | 0.945 | 15.838 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 238 | HIS | 0 | 0.018 | -0.005 | 21.643 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 239 | SER | 0 | 0.003 | 0.006 | 24.534 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 240 | LEU | 0 | -0.024 | 0.012 | 27.257 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 241 | ILE | 0 | -0.004 | -0.011 | 29.835 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 242 | PHE | 0 | 0.032 | 0.015 | 30.977 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 243 | PHE | 0 | -0.012 | -0.023 | 35.215 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 244 | LYS | 1 | 0.867 | 0.929 | 38.542 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 245 | GLY | 0 | -0.007 | 0.011 | 40.991 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 246 | ILE | 0 | 0.055 | 0.028 | 43.764 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |