![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: NNNKQ
Calculation Name: 5TS9-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5TS9
Chain ID: A
UniProt ID: B2JYH9
Base Structure: X-ray
Registration Date: 2023-09-21
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 | 163 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1532020.585456 |
---|---|
FMO2-HF: Nuclear repulsion | 1469827.571213 |
FMO2-HF: Total energy | -62193.014243 |
FMO2-MP2: Total energy | -62374.222064 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033640/ligand_interaction/ligand_F033640.png)
Ligand Interaction
![ligand interaction](./Kdata/F033640/ligand_interaction/ligand_interaction_F033640.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:18:GLY)
Summations of interaction energy for
fragment #1(A:18:GLY)
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. |
-2.815 | 0.087 | 1.521 | -1.743 | -2.68 | -0.002 |
Interaction energy analysis for fragmet #1(A:18:GLY)
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 | 20 | GLN | 0 | 0.004 | -0.007 | 3.089 | -2.003 | -0.410 | 0.031 | -0.653 | -0.971 | 0.001 |
4 | A | 21 | GLN | 0 | -0.060 | -0.037 | 2.333 | -0.471 | 0.438 | 1.489 | -1.010 | -1.388 | -0.003 |
5 | A | 22 | ASP | -1 | -0.815 | -0.905 | 3.910 | -1.550 | -1.150 | 0.001 | -0.080 | -0.321 | 0.000 |
6 | A | 23 | ALA | 0 | -0.054 | -0.016 | 5.838 | 0.664 | 0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 24 | PHE | 0 | 0.014 | -0.012 | 8.360 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 25 | VAL | 0 | -0.002 | 0.012 | 8.297 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 26 | PRO | 0 | -0.013 | -0.009 | 10.897 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 27 | LEU | 0 | 0.023 | 0.018 | 13.727 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 28 | VAL | 0 | 0.040 | 0.017 | 12.964 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 29 | ARG | 1 | 0.909 | 0.948 | 12.611 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 30 | SER | 0 | -0.003 | 0.007 | 16.498 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 31 | MET | 0 | 0.009 | 0.000 | 18.623 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 32 | ALA | 0 | 0.010 | 0.011 | 18.235 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 33 | ASP | -1 | -0.902 | -0.957 | 20.188 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 34 | ARG | 1 | 0.905 | 0.949 | 22.595 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 35 | LEU | 0 | -0.033 | -0.005 | 22.325 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 36 | ASN | 0 | 0.059 | 0.022 | 22.431 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 37 | THR | 0 | -0.073 | -0.038 | 26.033 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 38 | ALA | 0 | 0.010 | 0.005 | 28.454 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 39 | ASP | -1 | -0.804 | -0.886 | 28.332 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 40 | GLN | 0 | 0.030 | -0.005 | 31.307 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 41 | VAL | 0 | -0.040 | -0.021 | 33.043 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 42 | ALA | 0 | -0.007 | 0.000 | 34.039 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 43 | LEU | 0 | 0.013 | 0.007 | 35.498 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 44 | SER | 0 | 0.000 | 0.016 | 37.690 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 45 | LYS | 1 | 0.805 | 0.907 | 36.345 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 46 | TRP | 0 | -0.023 | -0.008 | 39.834 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 47 | ASP | -1 | -0.814 | -0.870 | 41.523 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 48 | THR | 0 | -0.075 | -0.058 | 42.936 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 49 | GLY | 0 | 0.014 | 0.014 | 44.147 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 50 | GLN | 0 | -0.073 | -0.027 | 42.390 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 51 | PRO | 0 | 0.023 | 0.014 | 41.869 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 52 | VAL | 0 | 0.004 | -0.013 | 35.294 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 53 | TYR | 0 | -0.036 | -0.006 | 36.855 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 54 | ASP | -1 | -0.871 | -0.941 | 38.212 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 55 | GLY | 0 | 0.038 | 0.021 | 38.891 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 56 | GLN | 0 | 0.023 | 0.016 | 39.453 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 57 | ARG | 1 | 0.883 | 0.929 | 34.966 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 58 | GLU | -1 | -0.771 | -0.899 | 34.494 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 59 | ALA | 0 | 0.036 | 0.027 | 35.006 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 60 | GLN | 0 | -0.030 | -0.017 | 36.576 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 61 | VAL | 0 | -0.043 | -0.025 | 31.482 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 62 | ILE | 0 | 0.008 | 0.009 | 31.145 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 63 | ALA | 0 | 0.018 | 0.010 | 32.559 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 64 | ASN | 0 | 0.001 | 0.002 | 33.763 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 65 | ALA | 0 | 0.019 | 0.015 | 28.756 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 66 | ALA | 0 | 0.000 | -0.012 | 30.321 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 67 | THR | 0 | -0.084 | -0.046 | 32.107 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 68 | MET | 0 | 0.020 | 0.045 | 29.149 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 69 | ALA | 0 | -0.004 | 0.010 | 28.048 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 70 | SER | 0 | -0.018 | -0.015 | 27.721 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 71 | GLU | -1 | -0.909 | -0.959 | 29.217 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 72 | TYR | 0 | -0.015 | -0.018 | 24.071 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 73 | GLY | 0 | -0.050 | -0.023 | 23.978 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 74 | LEU | 0 | -0.025 | 0.003 | 21.984 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 75 | THR | 0 | 0.014 | -0.004 | 25.543 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 76 | ALA | 0 | 0.072 | 0.020 | 27.844 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 77 | GLU | -1 | -0.865 | -0.926 | 28.655 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 78 | ASP | -1 | -0.818 | -0.868 | 22.977 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 79 | ALA | 0 | 0.049 | 0.023 | 25.556 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 80 | ILE | 0 | 0.040 | 0.018 | 26.882 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 81 | ASN | 0 | -0.060 | -0.021 | 25.860 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 82 | ILE | 0 | 0.040 | 0.035 | 20.785 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 83 | PHE | 0 | 0.016 | -0.010 | 24.401 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 84 | SER | 0 | -0.030 | -0.034 | 27.042 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 85 | ASP | -1 | -0.781 | -0.860 | 23.863 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 86 | GLN | 0 | -0.030 | -0.024 | 21.822 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 87 | VAL | 0 | -0.060 | -0.031 | 25.719 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 88 | GLU | -1 | -0.841 | -0.912 | 28.002 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 89 | ALA | 0 | 0.034 | 0.032 | 24.541 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 90 | ASN | 0 | -0.032 | -0.013 | 26.487 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 91 | LYS | 1 | 0.764 | 0.852 | 28.585 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 92 | GLU | -1 | -0.907 | -0.947 | 26.315 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 93 | VAL | 0 | 0.043 | 0.015 | 26.498 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 94 | GLN | 0 | 0.017 | 0.004 | 29.534 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 95 | TYR | 0 | 0.003 | -0.017 | 33.006 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 96 | ALA | 0 | -0.008 | 0.009 | 31.218 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 97 | LEU | 0 | -0.005 | 0.000 | 30.703 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 98 | LEU | 0 | 0.013 | 0.015 | 33.998 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 99 | ASN | 0 | -0.007 | -0.008 | 36.871 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 100 | ASN | 0 | -0.001 | 0.007 | 32.761 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 101 | TRP | 0 | 0.035 | 0.013 | 34.175 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 102 | ARG | 1 | 0.914 | 0.950 | 39.275 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 103 | ARG | 1 | 0.857 | 0.921 | 36.170 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 104 | GLN | 0 | -0.051 | -0.017 | 37.485 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 105 | GLY | 0 | -0.012 | 0.001 | 42.282 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 106 | ASP | -1 | -0.887 | -0.943 | 42.555 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 107 | ALA | 0 | -0.066 | -0.021 | 38.926 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 108 | PRO | 0 | 0.002 | 0.006 | 35.135 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 109 | ALA | 0 | 0.051 | 0.024 | 38.202 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 110 | THR | 0 | -0.024 | -0.009 | 34.025 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 111 | PRO | 0 | 0.021 | 0.021 | 36.671 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 112 | ARG | 1 | 0.806 | 0.863 | 37.036 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 113 | GLN | 0 | -0.011 | -0.007 | 32.223 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 114 | SER | 0 | 0.031 | 0.014 | 37.294 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 115 | LEU | 0 | 0.088 | 0.038 | 36.251 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 116 | ALA | 0 | -0.024 | -0.012 | 37.016 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 117 | GLY | 0 | -0.006 | -0.005 | 38.584 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 118 | VAL | 0 | -0.007 | -0.012 | 33.670 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 119 | ILE | 0 | 0.017 | 0.002 | 31.917 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 120 | ARG | 1 | 0.974 | 0.994 | 32.373 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 121 | PRO | 0 | 0.040 | 0.018 | 33.045 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 122 | ILE | 0 | -0.045 | -0.018 | 27.792 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 123 | LEU | 0 | -0.018 | -0.014 | 28.342 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 124 | ASP | -1 | -0.884 | -0.942 | 28.888 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 125 | LYS | 1 | 0.904 | 0.948 | 27.533 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 126 | LEU | 0 | 0.000 | 0.002 | 22.967 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 127 | GLN | 0 | -0.063 | -0.037 | 24.392 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 128 | ALA | 0 | 0.069 | 0.034 | 25.382 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 129 | SER | 0 | -0.014 | -0.008 | 21.716 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 130 | ILE | 0 | 0.017 | 0.011 | 20.448 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 131 | MET | 0 | -0.017 | 0.007 | 20.537 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 132 | GLN | 0 | 0.003 | 0.001 | 20.604 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 133 | ASN | 0 | -0.037 | -0.018 | 16.703 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 134 | LEU | 0 | -0.022 | -0.015 | 16.802 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 135 | GLN | 0 | 0.005 | 0.010 | 17.910 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 136 | SER | 0 | -0.063 | -0.043 | 15.906 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 137 | VAL | 0 | -0.015 | -0.003 | 11.655 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 138 | ALA | 0 | 0.010 | 0.001 | 14.039 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 139 | PRO | 0 | -0.024 | -0.013 | 13.157 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 140 | LEU | 0 | 0.005 | 0.001 | 8.344 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 141 | ARG | 1 | 0.773 | 0.849 | 12.104 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 142 | SER | 0 | 0.019 | 0.010 | 14.921 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 143 | ILE | 0 | -0.055 | -0.010 | 8.925 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 144 | ALA | 0 | 0.023 | 0.001 | 12.583 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 145 | ASP | -1 | -0.890 | -0.952 | 7.214 | -0.533 | -0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 146 | CYS | 0 | -0.032 | 0.018 | 9.976 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 147 | HIS | 0 | 0.046 | 0.004 | 11.776 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 148 | ALA | 0 | 0.007 | 0.010 | 9.992 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 149 | LEU | 0 | -0.018 | 0.014 | 5.391 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 150 | VAL | 0 | 0.045 | 0.019 | 8.529 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 151 | ALA | 0 | 0.032 | 0.015 | 11.533 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 152 | SER | 0 | -0.032 | -0.024 | 7.479 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 153 | ALA | 0 | -0.014 | -0.003 | 9.107 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 154 | VAL | 0 | 0.009 | 0.004 | 9.937 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 155 | GLY | 0 | -0.013 | 0.000 | 12.305 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 156 | GLN | 0 | -0.033 | -0.026 | 6.923 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 157 | VAL | 0 | -0.001 | -0.002 | 11.314 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 158 | ALA | 0 | -0.016 | -0.017 | 14.108 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 159 | GLU | -1 | -0.921 | -0.953 | 13.900 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 160 | GLN | 0 | -0.037 | -0.015 | 11.295 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 161 | ALA | 0 | -0.050 | -0.027 | 16.049 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 162 | SER | 0 | -0.035 | -0.010 | 18.871 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 163 | LEU | 0 | -0.046 | -0.006 | 18.808 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 164 | ASP | -1 | -0.807 | -0.876 | 21.272 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 165 | VAL | 0 | 0.012 | -0.021 | 22.598 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 166 | LEU | 0 | -0.023 | 0.002 | 23.646 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 167 | HIS | 1 | 0.818 | 0.854 | 22.948 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 168 | ARG | 1 | 0.982 | 0.999 | 16.630 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 169 | ALA | 0 | -0.009 | 0.009 | 20.105 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 170 | ALA | 0 | 0.051 | 0.023 | 22.429 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 171 | LEU | 0 | -0.038 | -0.024 | 16.771 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 172 | ASP | -1 | -0.885 | -0.963 | 17.177 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 173 | ARG | 1 | 0.788 | 0.907 | 19.356 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 174 | ALA | 0 | -0.006 | -0.006 | 20.686 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 175 | VAL | 0 | -0.007 | -0.012 | 15.892 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 176 | ALA | 0 | -0.033 | 0.001 | 18.126 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 177 | ARG | 1 | 0.799 | 0.869 | 20.213 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 178 | ILE | 0 | 0.034 | 0.022 | 14.793 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 180 | VAL | 0 | -0.008 | 0.000 | 16.841 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 181 | LYS | 1 | 0.987 | 0.992 | 18.509 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |