![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YY4R2
Calculation Name: 3GIO-A-Xray372
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: 2023-06-19
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 | OptH |
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 | 148 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1372268.622935 |
---|---|
FMO2-HF: Nuclear repulsion | 1312566.281809 |
FMO2-HF: Total energy | -59702.341126 |
FMO2-MP2: Total energy | -59876.531955 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F020970/ligand_interaction/ligand_F020970.png)
Ligand Interaction
![ligand interaction](./Kdata/F020970/ligand_interaction/ligand_interaction_F020970.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:ASN)
Summations of interaction energy for
fragment #1(A:34:ASN)
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. |
3.178 | -4.924 | 20.229 | -6.553 | -5.573 | -0.013 |
Interaction energy analysis for fragmet #1(A:34:ASN)
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 | PHE | 0 | -0.008 | -0.014 | 3.815 | -1.372 | 1.008 | 0.010 | -1.193 | -1.196 | 0.006 |
4 | A | 37 | LEU | 0 | -0.009 | -0.001 | 4.790 | -0.251 | -0.250 | -0.001 | -0.018 | 0.018 | 0.000 |
5 | A | 38 | GLN | 0 | 0.002 | -0.004 | 6.878 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 39 | ASP | -1 | -0.933 | -0.958 | 9.975 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 40 | VAL | 0 | -0.014 | 0.006 | 11.237 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 41 | PRO | 0 | 0.004 | -0.004 | 13.025 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 42 | TYR | 0 | 0.057 | 0.007 | 16.189 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 43 | TRP | 0 | 0.029 | 0.002 | 17.404 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 44 | MET | 0 | -0.059 | 0.001 | 12.506 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 45 | LEU | 0 | -0.013 | 0.000 | 14.646 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 46 | GLN | 0 | -0.006 | -0.003 | 14.218 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 47 | ASN | 0 | -0.012 | 0.001 | 17.364 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 48 | ARG | 1 | 0.933 | 0.939 | 19.256 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 49 | SER | 0 | 0.008 | 0.005 | 22.549 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 50 | GLU | -1 | -0.984 | -0.975 | 24.770 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 51 | TYR | 0 | 0.018 | 0.026 | 27.160 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 52 | ILE | 0 | 0.051 | 0.026 | 28.454 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 53 | THR | 0 | 0.004 | -0.002 | 29.972 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 54 | GLN | 0 | -0.034 | -0.033 | 25.649 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 55 | GLY | 0 | -0.011 | 0.002 | 24.446 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 56 | VAL | 0 | -0.001 | -0.007 | 17.941 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 57 | ASP | -1 | -0.867 | -0.933 | 18.879 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 58 | SER | 0 | -0.048 | -0.051 | 14.639 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 59 | SER | 0 | -0.008 | -0.022 | 16.226 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 60 | HIS | 0 | 0.018 | 0.030 | 11.032 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 61 | ILE | 0 | -0.003 | 0.004 | 13.860 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 62 | VAL | 0 | -0.031 | -0.010 | 15.366 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 63 | ASP | -1 | -0.876 | -0.932 | 18.004 | 0.730 | 0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 64 | GLY | 0 | -0.047 | -0.037 | 20.025 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 65 | LYS | 1 | 0.910 | 0.971 | 20.845 | -0.544 | -0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 66 | LYS | 1 | 0.974 | 1.011 | 20.149 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 67 | THR | 0 | 0.121 | 0.034 | 16.424 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 68 | GLU | -1 | -0.850 | -0.924 | 18.843 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 69 | GLU | -1 | -0.902 | -0.956 | 21.939 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 70 | ILE | 0 | -0.026 | -0.022 | 16.944 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 71 | GLU | -1 | -0.850 | -0.933 | 18.693 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 72 | LYS | 1 | 0.846 | 0.929 | 20.408 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 73 | ILE | 0 | -0.024 | 0.002 | 21.264 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 74 | ALA | 0 | 0.037 | 0.018 | 18.598 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 75 | THR | 0 | 0.000 | -0.010 | 20.589 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 76 | LYS | 1 | 0.946 | 0.977 | 23.458 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 77 | ARG | 1 | 0.880 | 0.934 | 19.186 | -0.580 | -0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 78 | ALA | 0 | 0.037 | 0.027 | 22.013 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 79 | THR | 0 | -0.007 | -0.012 | 23.597 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 80 | ILE | 0 | -0.005 | 0.002 | 26.489 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 81 | ARG | 1 | 0.914 | 0.976 | 22.322 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 82 | VAL | 0 | 0.001 | 0.024 | 26.146 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 83 | ALA | 0 | 0.031 | 0.012 | 28.641 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 84 | GLN | 0 | 0.008 | -0.015 | 26.290 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 85 | ASN | 0 | -0.024 | 0.009 | 26.195 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 86 | ILE | 0 | 0.014 | 0.013 | 29.896 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 87 | VAL | 0 | 0.000 | -0.002 | 32.632 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 88 | HIS | 0 | -0.079 | -0.072 | 29.027 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 89 | LYS | 1 | 1.018 | 1.028 | 32.833 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 90 | LEU | 0 | -0.009 | -0.010 | 35.096 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 91 | LYS | 1 | 0.877 | 0.961 | 32.131 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 92 | GLU | -1 | -0.915 | -0.950 | 33.638 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 93 | ALA | 0 | -0.044 | -0.023 | 37.686 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 94 | TYR | 0 | -0.042 | -0.022 | 40.545 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 95 | LEU | 0 | -0.009 | -0.021 | 37.807 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 96 | SER | 0 | -0.011 | 0.018 | 41.586 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 97 | LYS | 1 | 1.003 | 0.991 | 43.102 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 98 | THR | 0 | -0.090 | -0.040 | 45.719 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 99 | ASN | 0 | 0.038 | 0.027 | 45.085 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 100 | ARG | 1 | 0.921 | 0.953 | 47.035 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 101 | ILE | 0 | -0.031 | -0.003 | 44.657 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 102 | LYS | 1 | 0.965 | 0.980 | 48.498 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 103 | GLN | 0 | 0.057 | 0.056 | 47.209 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 104 | LYS | 1 | 0.950 | 0.970 | 44.692 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 105 | ILE | 0 | 0.020 | 0.007 | 40.976 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 106 | THR | 0 | 0.016 | -0.009 | 40.297 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 107 | ASN | 0 | 0.063 | 0.020 | 32.852 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 108 | GLU | -1 | -0.868 | -0.945 | 36.059 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 109 | MET | 0 | 0.003 | 0.020 | 37.226 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 110 | PHE | 0 | 0.026 | -0.001 | 35.946 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 111 | ILE | 0 | -0.027 | -0.016 | 32.109 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 112 | GLN | 0 | 0.001 | 0.006 | 34.345 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 113 | MET | 0 | 0.022 | 0.015 | 36.948 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 114 | THR | 0 | -0.029 | -0.037 | 30.914 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 115 | GLN | 0 | -0.002 | 0.004 | 34.040 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 116 | PRO | 0 | 0.017 | 0.024 | 35.396 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 117 | ILE | 0 | -0.004 | 0.003 | 34.771 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 118 | TYR | 0 | -0.020 | -0.021 | 29.549 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 119 | ASP | -1 | -0.906 | -0.962 | 33.929 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 120 | SER | 0 | -0.081 | -0.023 | 36.669 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 121 | LEU | 0 | -0.046 | -0.013 | 31.734 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 122 | MET | 0 | 0.020 | 0.004 | 35.675 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 123 | ASN | 0 | -0.088 | -0.037 | 35.019 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 124 | VAL | 0 | 0.030 | 0.011 | 28.821 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 125 | ASP | -1 | -0.856 | -0.931 | 29.699 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 126 | ARG | 1 | 0.853 | 0.911 | 22.431 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 127 | LEU | 0 | -0.017 | -0.017 | 24.079 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 128 | GLY | 0 | -0.007 | 0.001 | 20.918 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 129 | ILE | 0 | -0.032 | -0.010 | 16.802 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 130 | TYR | 0 | 0.043 | 0.008 | 8.934 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 131 | ILE | 0 | 0.005 | 0.004 | 10.750 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 132 | ASN | 0 | 0.016 | 0.037 | 5.512 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 133 | PRO | 0 | 0.027 | -0.014 | 5.974 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 134 | ASN | 0 | -0.019 | 0.001 | 1.957 | 2.931 | -7.722 | 20.220 | -5.269 | -4.298 | -0.019 |
102 | A | 135 | ASN | 0 | -0.035 | -0.028 | 4.164 | 0.071 | 0.241 | 0.000 | -0.073 | -0.097 | 0.000 |
103 | A | 136 | GLU | -1 | -0.908 | -0.942 | 7.421 | 1.176 | 1.176 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 137 | GLU | -1 | -0.859 | -0.901 | 9.637 | 0.959 | 0.959 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 138 | VAL | 0 | -0.014 | -0.031 | 11.628 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 139 | PHE | 0 | 0.031 | -0.006 | 11.066 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 140 | ALA | 0 | -0.022 | -0.011 | 15.770 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 141 | LEU | 0 | -0.017 | 0.003 | 19.378 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 142 | VAL | 0 | -0.050 | -0.033 | 21.653 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 143 | ARG | 1 | 0.982 | 0.970 | 25.292 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 144 | ALA | 0 | 0.010 | 0.026 | 28.699 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 145 | ARG | 1 | 0.900 | 0.948 | 32.005 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 146 | GLY | 0 | 0.009 | -0.002 | 34.951 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 147 | PHE | 0 | -0.040 | -0.009 | 36.755 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 148 | ASP | -1 | -0.813 | -0.912 | 38.956 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 149 | LYS | 1 | 0.950 | 0.960 | 42.021 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 150 | ASP | -1 | -0.860 | -0.935 | 44.004 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 151 | ALA | 0 | 0.045 | 0.040 | 41.783 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 152 | LEU | 0 | -0.043 | -0.024 | 39.799 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 153 | SER | 0 | -0.029 | -0.040 | 42.371 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 154 | GLU | -1 | -0.949 | -0.955 | 45.533 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 155 | GLY | 0 | -0.014 | -0.013 | 42.279 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 156 | LEU | 0 | -0.023 | -0.031 | 40.843 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 157 | HIS | 0 | -0.006 | -0.006 | 44.071 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 158 | LYS | 1 | 0.922 | 0.979 | 42.837 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 159 | MET | 0 | -0.060 | -0.006 | 40.206 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 160 | SER | 0 | -0.095 | -0.040 | 44.915 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 161 | LEU | 0 | 0.008 | 0.008 | 43.031 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 162 | ASP | -1 | -0.853 | -0.947 | 47.556 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 163 | ASN | 0 | 0.021 | -0.008 | 49.653 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 164 | GLN | 0 | -0.003 | 0.004 | 50.686 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 165 | ALA | 0 | 0.029 | 0.004 | 46.353 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 166 | VAL | 0 | 0.041 | 0.028 | 46.120 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 167 | SER | 0 | -0.012 | -0.001 | 46.407 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 168 | ILE | 0 | -0.020 | -0.023 | 45.837 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 169 | LEU | 0 | -0.022 | -0.021 | 41.280 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 170 | VAL | 0 | 0.034 | 0.017 | 42.574 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 171 | ALA | 0 | 0.009 | 0.010 | 43.619 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 172 | LYS | 1 | 0.935 | 0.951 | 41.361 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 173 | VAL | 0 | 0.004 | 0.016 | 37.969 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 174 | GLU | -1 | -0.923 | -0.973 | 39.506 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 175 | GLU | -1 | -0.986 | -0.996 | 41.466 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 176 | ILE | 0 | -0.009 | 0.013 | 35.354 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 177 | PHE | 0 | 0.002 | -0.013 | 34.889 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 178 | LYS | 1 | 0.905 | 0.977 | 38.089 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 179 | ASP | -1 | -0.892 | -0.940 | 37.929 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 180 | SER | 0 | -0.170 | -0.085 | 34.537 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 181 | VAL | 0 | -0.043 | -0.022 | 36.214 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |