![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: Z2MYN
Calculation Name: 3GIO-A-Xray312
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3GIO
Chain ID: A
UniProt ID: O25318
Base Structure: X-ray
Registration Date: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 150 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1378760.252857 |
---|---|
FMO2-HF: Nuclear repulsion | 1318887.032043 |
FMO2-HF: Total energy | -59873.220814 |
FMO2-MP2: Total energy | -60047.941745 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F015645/ligand_interaction/ligand_F015645.png)
Ligand Interaction
![ligand interaction](./Kdata/F015645/ligand_interaction/ligand_interaction_F015645.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:33:ACE )
Summations of interaction energy for
fragment #1(A:33:ACE )
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. |
6.878 | 2.226 | 9.835 | -1.043 | -4.139 | -0.032 |
Interaction energy analysis for fragmet #1(A:33:ACE )
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 | 35 | SER | 0 | 0.009 | 0.018 | 3.782 | 0.838 | 1.658 | -0.007 | -0.373 | -0.440 | 0.000 |
4 | A | 36 | PHE | 0 | -0.008 | -0.013 | 7.169 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 37 | LEU | 0 | -0.010 | -0.001 | 6.728 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 38 | GLN | 0 | 0.001 | -0.004 | 8.667 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 39 | ASP | -1 | -0.934 | -0.959 | 11.312 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 40 | VAL | 0 | -0.013 | 0.007 | 12.696 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 41 | PRO | 0 | 0.003 | -0.005 | 14.273 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 42 | TYR | 0 | 0.058 | 0.008 | 17.538 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 43 | TRP | 0 | 0.029 | 0.003 | 17.773 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 44 | MET | 0 | -0.062 | -0.001 | 13.404 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 45 | LEU | 0 | -0.011 | 0.000 | 16.264 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 46 | GLN | 0 | -0.004 | -0.003 | 16.677 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 47 | ASN | 0 | -0.012 | 0.001 | 19.426 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 48 | ARG | 1 | 0.933 | 0.939 | 21.392 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 49 | SER | 0 | 0.008 | 0.005 | 24.052 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 50 | GLU | -1 | -0.984 | -0.975 | 26.256 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 51 | TYR | 0 | 0.019 | 0.026 | 28.250 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 52 | ILE | 0 | 0.045 | 0.024 | 29.264 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 53 | THR | 0 | 0.006 | 0.000 | 30.428 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 54 | GLN | 0 | -0.032 | -0.032 | 26.460 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 55 | GLY | 0 | -0.008 | 0.003 | 24.814 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 56 | VAL | 0 | 0.002 | -0.006 | 18.447 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 57 | ASP | -1 | -0.872 | -0.934 | 18.618 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 58 | SER | 0 | -0.049 | -0.052 | 13.845 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 59 | SER | 0 | -0.006 | -0.022 | 14.998 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 60 | HIS | 0 | 0.015 | 0.029 | 9.157 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 61 | ILE | 0 | -0.005 | 0.004 | 11.274 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 62 | VAL | 0 | -0.026 | -0.009 | 12.474 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 63 | ASP | -1 | -0.876 | -0.932 | 15.015 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 64 | GLY | 0 | -0.046 | -0.036 | 16.974 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 65 | LYS | 1 | 0.910 | 0.970 | 18.197 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 66 | LYS | 1 | 0.974 | 1.010 | 17.633 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 67 | THR | 0 | 0.126 | 0.036 | 14.788 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 68 | GLU | -1 | -0.854 | -0.924 | 17.079 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 69 | GLU | -1 | -0.901 | -0.955 | 20.470 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 70 | ILE | 0 | -0.028 | -0.023 | 14.974 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 71 | GLU | -1 | -0.849 | -0.934 | 17.729 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 72 | LYS | 1 | 0.847 | 0.930 | 19.236 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 73 | ILE | 0 | -0.022 | 0.002 | 19.454 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 74 | ALA | 0 | 0.034 | 0.017 | 17.488 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 75 | THR | 0 | 0.002 | -0.010 | 19.523 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 76 | LYS | 1 | 0.947 | 0.978 | 22.716 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 77 | ARG | 1 | 0.874 | 0.932 | 17.350 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 78 | ALA | 0 | 0.044 | 0.029 | 21.677 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 79 | THR | 0 | -0.010 | -0.013 | 23.195 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 80 | ILE | 0 | -0.003 | 0.002 | 25.616 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 81 | ARG | 1 | 0.911 | 0.976 | 21.714 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 82 | VAL | 0 | 0.002 | 0.025 | 25.852 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 83 | ALA | 0 | 0.033 | 0.013 | 28.634 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 84 | GLN | 0 | 0.006 | -0.017 | 25.778 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 85 | ASN | 0 | -0.020 | 0.010 | 26.615 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 86 | ILE | 0 | 0.008 | 0.011 | 30.135 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 87 | VAL | 0 | -0.003 | -0.003 | 32.543 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 88 | HIS | 0 | -0.076 | -0.071 | 29.218 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 89 | LYS | 1 | 1.020 | 1.029 | 33.378 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 90 | LEU | 0 | -0.006 | -0.009 | 35.806 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 91 | LYS | 1 | 0.871 | 0.958 | 32.622 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 92 | GLU | -1 | -0.913 | -0.949 | 35.056 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 93 | ALA | 0 | -0.047 | -0.024 | 38.782 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 94 | TYR | 0 | -0.040 | -0.022 | 41.302 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 95 | LEU | 0 | -0.011 | -0.021 | 39.053 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 96 | SER | 0 | -0.010 | 0.018 | 42.696 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 97 | LYS | 1 | 1.003 | 0.991 | 44.441 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 98 | THR | 0 | -0.090 | -0.040 | 47.062 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 99 | ASN | 0 | 0.038 | 0.028 | 46.044 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 100 | ARG | 1 | 0.922 | 0.953 | 47.990 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 101 | ILE | 0 | -0.035 | -0.005 | 45.009 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 102 | LYS | 1 | 0.969 | 0.982 | 49.030 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 103 | GLN | 0 | 0.054 | 0.054 | 47.154 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 104 | LYS | 1 | 0.953 | 0.972 | 44.972 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 105 | ILE | 0 | 0.020 | 0.007 | 41.003 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 106 | THR | 0 | 0.013 | -0.011 | 40.344 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 107 | ASN | 0 | 0.064 | 0.021 | 33.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 108 | GLU | -1 | -0.867 | -0.944 | 35.836 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 109 | MET | 0 | 0.004 | 0.021 | 36.777 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 110 | PHE | 0 | 0.024 | -0.002 | 35.953 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 111 | ILE | 0 | -0.029 | -0.017 | 31.552 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 112 | GLN | 0 | 0.003 | 0.008 | 33.576 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 113 | MET | 0 | 0.026 | 0.015 | 36.075 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 114 | THR | 0 | -0.033 | -0.038 | 30.111 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 115 | GLN | 0 | -0.003 | 0.005 | 33.258 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 116 | PRO | 0 | 0.020 | 0.024 | 34.355 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 117 | ILE | 0 | -0.008 | 0.003 | 34.444 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 118 | TYR | 0 | -0.017 | -0.020 | 28.553 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 119 | ASP | -1 | -0.906 | -0.961 | 33.219 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 120 | SER | 0 | -0.083 | -0.023 | 35.770 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 121 | LEU | 0 | -0.043 | -0.012 | 31.449 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 122 | MET | 0 | 0.016 | 0.002 | 35.289 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 123 | ASN | 0 | -0.088 | -0.037 | 34.877 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 124 | VAL | 0 | 0.037 | 0.014 | 28.590 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 125 | ASP | -1 | -0.862 | -0.933 | 29.778 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 126 | ARG | 1 | 0.858 | 0.913 | 21.849 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 127 | LEU | 0 | -0.023 | -0.018 | 24.548 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 128 | GLY | 0 | -0.009 | 0.001 | 21.236 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 129 | ILE | 0 | -0.026 | -0.008 | 16.413 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 130 | TYR | 0 | 0.039 | 0.006 | 9.758 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 131 | ILE | 0 | 0.008 | 0.005 | 9.890 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 132 | ASN | 0 | 0.017 | 0.038 | 5.692 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 133 | PRO | 0 | 0.027 | -0.012 | 5.340 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 134 | ASN | 0 | -0.033 | 0.005 | 2.160 | 3.534 | 0.081 | 9.362 | -3.353 | -2.555 | -0.014 |
103 | A | 135 | ASN | 0 | -0.019 | -0.023 | 2.752 | 1.749 | -0.264 | 0.480 | 2.688 | -1.156 | -0.018 |
104 | A | 136 | GLU | -1 | -0.907 | -0.941 | 5.083 | 0.636 | 0.630 | 0.000 | -0.005 | 0.012 | 0.000 |
105 | A | 137 | GLU | -1 | -0.857 | -0.899 | 8.085 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 138 | VAL | 0 | -0.013 | -0.031 | 10.291 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 139 | PHE | 0 | 0.031 | -0.006 | 11.000 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 140 | ALA | 0 | -0.018 | -0.009 | 15.571 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 141 | LEU | 0 | -0.019 | 0.002 | 19.299 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 142 | VAL | 0 | -0.044 | -0.031 | 22.049 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 143 | ARG | 1 | 0.974 | 0.967 | 25.502 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 144 | ALA | 0 | 0.009 | 0.025 | 29.086 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 145 | ARG | 1 | 0.905 | 0.950 | 32.179 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 146 | GLY | 0 | 0.005 | -0.004 | 35.302 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 147 | PHE | 0 | -0.041 | -0.009 | 36.720 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 148 | ASP | -1 | -0.815 | -0.915 | 38.838 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 149 | LYS | 1 | 0.953 | 0.961 | 41.690 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 150 | ASP | -1 | -0.859 | -0.935 | 43.737 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 151 | ALA | 0 | 0.041 | 0.039 | 41.155 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 152 | LEU | 0 | -0.045 | -0.025 | 39.310 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 153 | SER | 0 | -0.023 | -0.038 | 41.812 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 154 | GLU | -1 | -0.950 | -0.956 | 44.641 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 155 | GLY | 0 | -0.011 | -0.012 | 41.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 156 | LEU | 0 | -0.029 | -0.033 | 40.287 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 157 | HIS | 0 | -0.004 | -0.005 | 43.302 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 158 | LYS | 1 | 0.923 | 0.980 | 41.365 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 159 | MET | 0 | -0.059 | -0.005 | 39.547 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 160 | SER | 0 | -0.098 | -0.041 | 43.838 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 161 | LEU | 0 | 0.006 | 0.008 | 42.504 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 162 | ASP | -1 | -0.851 | -0.948 | 46.983 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 163 | ASN | 0 | 0.020 | -0.008 | 49.246 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 164 | GLN | 0 | -0.001 | 0.005 | 50.690 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 165 | ALA | 0 | 0.027 | 0.004 | 46.235 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 166 | VAL | 0 | 0.036 | 0.027 | 45.723 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 167 | SER | 0 | -0.004 | 0.002 | 46.167 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 168 | ILE | 0 | -0.017 | -0.022 | 46.185 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 169 | LEU | 0 | -0.023 | -0.022 | 41.301 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 170 | VAL | 0 | 0.029 | 0.015 | 42.598 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 171 | ALA | 0 | 0.014 | 0.013 | 43.709 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 172 | LYS | 1 | 0.933 | 0.950 | 41.811 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 173 | VAL | 0 | 0.006 | 0.016 | 38.092 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 174 | GLU | -1 | -0.926 | -0.975 | 39.874 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 175 | GLU | -1 | -0.985 | -0.995 | 42.015 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 176 | ILE | 0 | -0.007 | 0.014 | 35.831 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 177 | PHE | 0 | 0.000 | -0.016 | 35.085 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 178 | LYS | 1 | 0.903 | 0.979 | 38.663 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 179 | ASP | -1 | -0.889 | -0.939 | 38.904 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 180 | SER | 0 | -0.163 | -0.090 | 35.419 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 181 | VAL | 0 | -0.060 | -0.032 | 37.184 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 182 | NME | 0 | 0.007 | 0.012 | 39.132 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |