![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 7G8YK
Calculation Name: 1Q6W-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1Q6W
Chain ID: A
UniProt ID: O28346
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 | 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 | 151 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1348890.26364 |
---|---|
FMO2-HF: Nuclear repulsion | 1290917.966509 |
FMO2-HF: Total energy | -57972.297131 |
FMO2-MP2: Total energy | -58145.186638 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F023719/ligand_interaction/ligand_F023719.png)
Ligand Interaction
![ligand interaction](./Kdata/F023719/ligand_interaction/ligand_interaction_F023719.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:9:ALA)
Summations of interaction energy for
fragment #1(A:9:ALA)
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. |
-4.825 | 1.368 | 2.798 | -3.343 | -5.647 | -0.021 |
Interaction energy analysis for fragmet #1(A:9:ALA)
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 | 11 | ASN | 0 | 0.008 | 0.003 | 3.843 | -1.167 | -0.017 | -0.013 | -0.651 | -0.486 | 0.003 |
4 | A | 12 | PRO | 0 | -0.026 | 0.009 | 5.759 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 13 | ILE | 0 | 0.044 | 0.027 | 6.881 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 14 | TYR | 0 | 0.038 | 0.034 | 9.562 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 15 | PHE | 0 | 0.017 | -0.017 | 12.885 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 16 | GLU | -1 | -0.845 | -0.949 | 16.029 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 17 | SER | 0 | -0.095 | -0.043 | 13.036 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 18 | ILE | 0 | 0.003 | 0.030 | 12.138 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | GLN | 0 | -0.047 | -0.023 | 15.655 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 20 | ILE | 0 | -0.011 | -0.029 | 18.419 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 21 | GLY | 0 | 0.004 | 0.010 | 20.564 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 22 | GLU | -1 | -0.881 | -0.916 | 14.048 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 23 | LYS | 1 | 0.952 | 0.965 | 16.622 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 24 | ILE | 0 | -0.054 | -0.019 | 11.498 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 25 | GLU | -1 | -0.886 | -0.957 | 14.086 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | GLY | 0 | 0.003 | 0.006 | 14.096 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | LEU | 0 | -0.051 | -0.024 | 14.405 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | PRO | 0 | 0.008 | -0.018 | 16.210 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | ARG | 1 | 0.937 | 0.971 | 18.056 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | THR | 0 | -0.066 | -0.045 | 21.246 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | VAL | 0 | -0.063 | 0.001 | 24.734 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | THR | 0 | 0.057 | 0.012 | 25.351 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | GLU | -1 | -0.896 | -0.956 | 28.035 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | THR | 0 | 0.032 | 0.008 | 25.952 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | ASP | -1 | -0.826 | -0.899 | 23.580 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 36 | ILE | 0 | -0.046 | -0.001 | 26.196 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 37 | TRP | 0 | 0.059 | 0.006 | 29.255 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 38 | THR | 0 | -0.029 | -0.004 | 24.182 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 39 | PHE | 0 | -0.005 | -0.013 | 24.323 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 40 | ALA | 0 | 0.016 | 0.005 | 27.087 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | TYR | 0 | -0.033 | -0.026 | 28.958 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | LEU | 0 | -0.045 | -0.015 | 23.381 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | THR | 0 | -0.047 | -0.030 | 27.474 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | ALA | 0 | -0.033 | -0.010 | 29.606 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 45 | ASP | -1 | -0.923 | -0.945 | 32.289 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 46 | PHE | 0 | -0.031 | -0.029 | 33.609 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | PHE | 0 | 0.020 | 0.016 | 35.628 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 48 | PRO | 0 | 0.063 | 0.016 | 37.072 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 49 | LEU | 0 | -0.046 | -0.018 | 36.707 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 50 | HIS | 0 | -0.082 | -0.072 | 33.408 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 51 | THR | 0 | -0.028 | -0.017 | 34.514 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 52 | ASP | -1 | -0.849 | -0.893 | 37.019 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 53 | VAL | 0 | 0.018 | -0.008 | 39.980 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | GLU | -1 | -0.861 | -0.940 | 41.801 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 55 | PHE | 0 | -0.062 | -0.028 | 41.781 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 56 | ALA | 0 | 0.032 | 0.010 | 40.215 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 57 | LYS | 1 | 0.859 | 0.950 | 42.151 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | LYS | 1 | 0.902 | 0.956 | 45.109 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | THR | 0 | -0.035 | -0.013 | 42.021 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | ILE | 0 | -0.004 | -0.009 | 41.412 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 61 | PHE | 0 | 0.031 | 0.002 | 37.501 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 62 | GLY | 0 | -0.016 | 0.027 | 40.943 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | LYS | 1 | 0.908 | 0.938 | 38.388 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | PRO | 0 | 0.046 | 0.023 | 36.257 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 65 | ILE | 0 | -0.032 | -0.015 | 33.654 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | ALA | 0 | 0.046 | 0.011 | 28.514 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | GLN | 0 | 0.042 | 0.025 | 28.731 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | GLY | 0 | 0.049 | 0.021 | 28.127 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | MET | 0 | 0.024 | -0.007 | 25.334 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | LEU | 0 | 0.001 | 0.029 | 23.493 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 71 | VAL | 0 | 0.001 | -0.011 | 23.176 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 72 | LEU | 0 | -0.002 | 0.000 | 22.068 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | SER | 0 | 0.009 | -0.001 | 20.084 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | ILE | 0 | -0.025 | -0.015 | 18.482 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | ALA | 0 | -0.044 | -0.008 | 17.924 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | LEU | 0 | 0.027 | -0.005 | 16.712 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 77 | GLY | 0 | 0.019 | 0.026 | 14.342 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 78 | MET | 0 | -0.051 | -0.009 | 13.114 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 79 | VAL | 0 | -0.012 | -0.005 | 13.284 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 80 | ASP | -1 | -0.869 | -0.947 | 10.119 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 81 | GLN | 0 | -0.017 | -0.002 | 8.659 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 82 | VAL | 0 | -0.008 | 0.006 | 7.820 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 83 | ILE | 0 | 0.004 | 0.001 | 6.544 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 84 | LEU | 0 | 0.032 | 0.004 | 4.640 | -0.160 | -0.012 | -0.001 | -0.015 | -0.132 | 0.000 |
77 | A | 85 | SER | 0 | -0.086 | -0.034 | 2.889 | -3.394 | -1.531 | 0.259 | -0.819 | -1.303 | -0.007 |
78 | A | 86 | ASN | 0 | -0.059 | -0.039 | 3.230 | 2.848 | 3.850 | 0.270 | -0.429 | -0.842 | -0.003 |
79 | A | 87 | TYR | 0 | -0.038 | -0.020 | 3.107 | -1.739 | -0.835 | 0.394 | -0.497 | -0.801 | -0.004 |
80 | A | 88 | ASP | -1 | -0.845 | -0.896 | 2.597 | -3.396 | -2.255 | 1.871 | -1.081 | -1.931 | -0.010 |
81 | A | 89 | VAL | 0 | 0.055 | -0.008 | 3.407 | 0.547 | 0.532 | 0.018 | 0.149 | -0.152 | 0.000 |
82 | A | 90 | SER | 0 | -0.010 | 0.007 | 6.302 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 91 | SER | 0 | -0.093 | -0.084 | 8.476 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 92 | VAL | 0 | 0.002 | 0.005 | 9.063 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 93 | ILE | 0 | -0.031 | -0.004 | 11.468 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 94 | ALA | 0 | 0.001 | -0.007 | 14.568 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 95 | PHE | 0 | -0.023 | 0.002 | 16.669 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 96 | PHE | 0 | -0.019 | -0.005 | 17.921 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 97 | GLY | 0 | 0.042 | 0.018 | 21.099 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 98 | ILE | 0 | -0.017 | -0.020 | 21.901 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 99 | LYS | 1 | 0.925 | 0.974 | 24.195 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 100 | ASP | -1 | -0.911 | -0.965 | 26.493 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 101 | VAL | 0 | 0.042 | 0.035 | 25.651 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 102 | ARG | 1 | 0.910 | 0.960 | 28.172 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 103 | PHE | 0 | 0.009 | -0.010 | 27.663 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 104 | LEU | 0 | -0.042 | -0.014 | 30.308 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 105 | ARG | 1 | 0.921 | 0.965 | 31.850 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 106 | PRO | 0 | -0.022 | 0.002 | 31.875 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 107 | VAL | 0 | 0.033 | 0.025 | 27.852 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 108 | PHE | 0 | -0.024 | -0.030 | 31.062 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 109 | ILE | 0 | 0.029 | -0.010 | 30.911 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 110 | GLY | 0 | 0.026 | 0.031 | 30.414 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 111 | ASP | -1 | -0.868 | -0.920 | 29.215 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 112 | THR | 0 | -0.010 | -0.008 | 23.907 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 113 | ILE | 0 | -0.022 | -0.008 | 22.451 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 114 | ALA | 0 | 0.036 | 0.004 | 20.600 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 115 | ALA | 0 | -0.012 | -0.013 | 18.411 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 116 | SER | 0 | 0.000 | 0.024 | 17.620 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 117 | ALA | 0 | 0.016 | -0.004 | 15.795 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 118 | GLU | -1 | -0.921 | -0.959 | 17.114 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 119 | VAL | 0 | -0.008 | 0.017 | 16.423 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 120 | VAL | 0 | 0.004 | -0.019 | 19.145 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 121 | GLU | -1 | -0.940 | -0.977 | 21.904 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 122 | LYS | 1 | 0.809 | 0.905 | 18.402 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 123 | GLN | 0 | -0.029 | -0.003 | 22.347 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 124 | ASP | -1 | -0.861 | -0.923 | 22.629 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 125 | PHE | 0 | -0.072 | -0.027 | 22.347 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 126 | ASP | -1 | -0.716 | -0.836 | 22.325 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 127 | GLU | -1 | -0.902 | -0.954 | 23.471 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 128 | LYS | 1 | 0.910 | 0.942 | 19.595 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 129 | SER | 0 | -0.073 | -0.086 | 18.228 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 130 | GLY | 0 | 0.106 | 0.051 | 18.504 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 131 | VAL | 0 | -0.028 | -0.004 | 18.585 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 132 | VAL | 0 | 0.005 | 0.001 | 16.328 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 133 | THR | 0 | -0.006 | -0.016 | 19.048 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 134 | TYR | 0 | -0.001 | -0.008 | 13.854 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 135 | LYS | 1 | 0.880 | 0.937 | 19.896 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 136 | LEU | 0 | -0.028 | -0.022 | 18.913 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 137 | GLU | -1 | -0.901 | -0.959 | 21.291 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 138 | VAL | 0 | 0.022 | 0.016 | 21.888 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 139 | LYS | 1 | 0.946 | 0.965 | 23.838 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 140 | ASN | 0 | -0.005 | 0.004 | 25.113 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 141 | GLN | 0 | 0.089 | 0.025 | 27.445 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 142 | ARG | 1 | 0.835 | 0.926 | 28.403 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 143 | GLY | 0 | 0.013 | 0.010 | 28.368 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 144 | GLU | -1 | -0.899 | -0.941 | 29.425 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 145 | LEU | 0 | 0.008 | 0.001 | 26.599 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 146 | VAL | 0 | -0.016 | -0.018 | 26.962 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 147 | LEU | 0 | 0.001 | 0.009 | 24.265 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 148 | THR | 0 | -0.006 | -0.005 | 25.725 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 149 | ALA | 0 | 0.027 | 0.002 | 23.611 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 150 | LEU | 0 | -0.015 | 0.015 | 23.649 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 151 | TYR | 0 | 0.015 | 0.007 | 15.486 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 152 | SER | 0 | 0.021 | 0.015 | 19.692 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 153 | ALA | 0 | 0.015 | 0.010 | 15.261 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 154 | LEU | 0 | 0.001 | 0.014 | 17.143 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 155 | ILE | 0 | -0.009 | 0.002 | 13.193 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 156 | ARG | 1 | 0.942 | 0.958 | 12.489 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 157 | LYS | 1 | 0.757 | 0.913 | 14.662 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 158 | THR | 0 | -0.027 | -0.019 | 15.305 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 159 | PRO | 0 | -0.039 | -0.003 | 15.066 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |