![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 8N9VY
Calculation Name: 2QZ8-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2QZ8
Chain ID: A
UniProt ID: P96896
Base Structure: X-ray
Registration Date: 2023-09-27
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 | 146 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1168030.048837 |
---|---|
FMO2-HF: Nuclear repulsion | 1112060.213377 |
FMO2-HF: Total energy | -55969.83546 |
FMO2-MP2: Total energy | -56135.196154 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F040548/ligand_interaction/ligand_F040548.png)
Ligand Interaction
![ligand interaction](./Kdata/F040548/ligand_interaction/ligand_interaction_F040548.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:5:LEU)
Summations of interaction energy for
fragment #1(A:5:LEU)
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. |
-9.963 | -1.578 | 7.138 | -4.543 | -10.98 | -0.009 |
Interaction energy analysis for fragmet #1(A:5:LEU)
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 | 7 | ASP | -1 | -0.872 | -0.951 | 3.561 | -3.877 | -1.590 | 0.008 | -1.183 | -1.112 | 0.003 |
4 | A | 8 | ILE | 0 | -0.005 | 0.000 | 5.939 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 9 | ASP | -1 | -0.712 | -0.835 | 2.579 | -0.823 | 1.375 | 0.756 | -1.062 | -1.892 | -0.007 |
6 | A | 10 | ARG | 1 | 0.895 | 0.952 | 2.242 | -0.887 | 0.968 | 2.820 | -1.256 | -3.419 | 0.001 |
7 | A | 11 | ILE | 0 | 0.000 | 0.018 | 4.107 | 0.260 | 0.444 | 0.003 | -0.034 | -0.152 | 0.000 |
8 | A | 12 | LEU | 0 | -0.022 | -0.011 | 6.172 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | VAL | 0 | 0.023 | -0.003 | 2.375 | -0.453 | -0.126 | 1.174 | -0.276 | -1.225 | -0.001 |
10 | A | 14 | ARG | 1 | 0.861 | 0.931 | 5.191 | 0.382 | 0.409 | -0.001 | -0.001 | -0.025 | 0.000 |
11 | A | 15 | GLU | -1 | -0.849 | -0.917 | 7.553 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | LEU | 0 | -0.025 | -0.020 | 8.009 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | ALA | 0 | -0.007 | 0.002 | 8.358 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | ALA | 0 | -0.068 | -0.021 | 10.270 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | ASP | -1 | -0.792 | -0.883 | 13.062 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | GLY | 0 | 0.048 | 0.034 | 13.059 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | ARG | 1 | 0.791 | 0.854 | 14.045 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | VAL | 0 | -0.063 | -0.001 | 12.400 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | THR | 0 | 0.011 | -0.021 | 15.331 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | LEU | 0 | 0.021 | -0.011 | 14.634 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | SER | 0 | 0.022 | -0.003 | 16.291 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | GLU | -1 | -0.762 | -0.834 | 16.373 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | LEU | 0 | 0.028 | 0.021 | 10.390 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | ALA | 0 | -0.045 | -0.022 | 13.283 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | THR | 0 | -0.026 | -0.028 | 15.623 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | ARG | 1 | 0.792 | 0.874 | 13.171 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | ALA | 0 | -0.041 | -0.008 | 10.761 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | GLY | 0 | 0.011 | 0.016 | 12.259 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 33 | LEU | 0 | -0.065 | -0.038 | 10.343 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | SER | 0 | 0.046 | 0.019 | 15.068 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | VAL | 0 | 0.075 | 0.015 | 15.695 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | SER | 0 | 0.011 | 0.003 | 16.100 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 37 | ALA | 0 | 0.008 | 0.017 | 12.822 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 38 | VAL | 0 | 0.020 | 0.024 | 11.412 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 39 | GLN | 0 | 0.035 | 0.026 | 11.374 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 40 | SER | 0 | -0.056 | -0.031 | 12.343 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | ARG | 1 | 0.794 | 0.847 | 4.861 | 1.008 | 1.008 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | VAL | 0 | 0.040 | 0.021 | 7.508 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | ARG | 1 | 0.856 | 0.912 | 9.248 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | ARG | 1 | 0.822 | 0.896 | 3.624 | -1.311 | -1.125 | 0.000 | -0.025 | -0.161 | 0.000 |
41 | A | 45 | LEU | 0 | -0.024 | -0.020 | 2.575 | -0.483 | 0.280 | 0.310 | -0.196 | -0.877 | -0.002 |
42 | A | 46 | GLU | -1 | -0.763 | -0.848 | 6.439 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 47 | SER | 0 | -0.063 | -0.033 | 9.383 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | ARG | 1 | 0.898 | 0.949 | 3.644 | -4.484 | -4.219 | 0.000 | -0.051 | -0.214 | 0.000 |
45 | A | 49 | GLY | 0 | 0.042 | 0.029 | 6.708 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 50 | VAL | 0 | -0.065 | -0.034 | 2.233 | -0.770 | -0.533 | 2.069 | -0.456 | -1.851 | -0.003 |
47 | A | 51 | VAL | 0 | -0.023 | -0.014 | 5.253 | -0.234 | -0.178 | -0.001 | -0.003 | -0.052 | 0.000 |
48 | A | 52 | GLN | 0 | -0.004 | -0.012 | 7.689 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | GLY | 0 | 0.016 | 0.014 | 10.820 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | TYR | 0 | -0.067 | -0.051 | 11.822 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | SER | 0 | -0.030 | -0.002 | 15.408 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | ALA | 0 | 0.041 | 0.018 | 17.588 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | ARG | 1 | 0.854 | 0.916 | 17.530 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | ILE | 0 | 0.015 | 0.007 | 20.838 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 59 | ASN | 0 | -0.031 | -0.032 | 24.634 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 60 | PRO | 0 | 0.060 | 0.016 | 25.630 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 61 | GLU | -1 | -0.852 | -0.906 | 28.418 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 62 | ALA | 0 | -0.057 | -0.028 | 30.086 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 63 | VAL | 0 | -0.048 | -0.020 | 28.682 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 64 | GLY | 0 | 0.017 | 0.015 | 31.782 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 65 | HIS | 0 | 0.004 | -0.003 | 28.965 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 66 | LEU | 0 | -0.030 | -0.023 | 31.889 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 67 | LEU | 0 | -0.044 | 0.002 | 33.667 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 68 | SER | 0 | 0.035 | 0.024 | 28.443 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 69 | ALA | 0 | -0.015 | -0.010 | 29.517 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 70 | PHE | 0 | 0.058 | 0.034 | 23.686 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 71 | VAL | 0 | -0.030 | -0.028 | 28.320 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 72 | ALA | 0 | 0.025 | 0.038 | 28.944 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 73 | ILE | 0 | -0.001 | -0.020 | 28.404 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 74 | THR | 0 | 0.025 | 0.015 | 30.622 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 75 | PRO | 0 | 0.061 | 0.036 | 31.485 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 76 | LEU | 0 | -0.053 | -0.029 | 34.422 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 77 | ASP | -1 | -0.785 | -0.864 | 37.545 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 78 | PRO | 0 | -0.051 | -0.037 | 34.180 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 79 | SER | 0 | -0.079 | -0.049 | 34.404 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 80 | GLN | 0 | -0.055 | -0.023 | 35.269 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 81 | PRO | 0 | -0.007 | -0.013 | 30.240 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 82 | ASP | -1 | -0.778 | -0.864 | 28.852 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 83 | ASP | -1 | -0.879 | -0.925 | 27.428 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 84 | ALA | 0 | -0.008 | -0.006 | 27.747 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | PRO | 0 | 0.005 | -0.019 | 23.182 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | ALA | 0 | 0.061 | 0.042 | 24.853 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 87 | ARG | 1 | 0.778 | 0.874 | 25.879 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 88 | LEU | 0 | -0.026 | -0.025 | 27.608 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 89 | GLU | -1 | -0.926 | -0.954 | 22.482 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 90 | HIS | 0 | -0.041 | -0.012 | 25.922 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 91 | ILE | 0 | -0.077 | -0.039 | 28.432 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 92 | GLU | -1 | -0.906 | -0.950 | 27.252 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 93 | GLU | -1 | -0.829 | -0.917 | 27.433 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 94 | VAL | 0 | -0.043 | -0.034 | 24.648 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 95 | GLU | -1 | -0.810 | -0.858 | 21.417 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 96 | SER | 0 | -0.019 | -0.017 | 19.709 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 97 | CYS | 0 | 0.018 | 0.001 | 20.925 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 98 | TYR | 0 | -0.035 | -0.007 | 17.171 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 99 | SER | 0 | 0.039 | 0.025 | 20.976 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 100 | VAL | 0 | -0.069 | -0.036 | 21.729 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 101 | ALA | 0 | 0.001 | 0.005 | 24.140 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 102 | GLY | 0 | -0.012 | -0.017 | 26.370 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 103 | GLU | -1 | -0.921 | -0.962 | 30.010 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 104 | GLU | -1 | -0.860 | -0.887 | 30.301 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 105 | SER | 0 | 0.023 | 0.009 | 28.503 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 106 | TYR | 0 | -0.034 | -0.057 | 24.173 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 107 | VAL | 0 | -0.024 | -0.007 | 24.943 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 108 | MET | 0 | 0.011 | 0.010 | 24.326 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 109 | LEU | 0 | -0.060 | -0.016 | 22.148 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 110 | VAL | 0 | 0.010 | 0.006 | 25.298 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 111 | ARG | 1 | 0.771 | 0.841 | 23.373 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 112 | VAL | 0 | 0.037 | 0.009 | 29.394 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 113 | ALA | 0 | 0.053 | 0.027 | 33.101 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 114 | SER | 0 | -0.021 | -0.015 | 36.042 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 115 | ALA | 0 | 0.063 | 0.016 | 37.742 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 116 | ARG | 1 | 0.814 | 0.901 | 39.511 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 117 | ALA | 0 | 0.061 | 0.033 | 36.876 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 118 | LEU | 0 | 0.004 | 0.009 | 33.415 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 119 | GLU | -1 | -0.842 | -0.897 | 36.522 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 120 | ASP | -1 | -0.899 | -0.964 | 39.017 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 121 | LEU | 0 | -0.008 | 0.005 | 31.447 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 122 | LEU | 0 | -0.009 | -0.018 | 34.097 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 123 | GLN | 0 | 0.005 | 0.017 | 36.338 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 124 | ARG | 1 | 0.848 | 0.929 | 32.380 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 125 | ILE | 0 | 0.033 | 0.021 | 31.383 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 126 | ARG | 1 | 0.857 | 0.923 | 34.092 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 127 | THR | 0 | -0.023 | -0.016 | 36.852 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 128 | THR | 0 | -0.059 | -0.038 | 32.943 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 129 | ALA | 0 | 0.010 | 0.003 | 31.655 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 130 | ASN | 0 | -0.008 | 0.014 | 33.528 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 131 | VAL | 0 | 0.002 | 0.013 | 32.019 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 132 | ARG | 1 | 0.870 | 0.930 | 35.507 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 133 | THR | 0 | -0.029 | -0.026 | 33.534 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 134 | ARG | 1 | 0.813 | 0.875 | 31.684 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 135 | SER | 0 | 0.002 | 0.006 | 32.606 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 136 | THR | 0 | -0.052 | -0.051 | 31.121 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 137 | ILE | 0 | 0.030 | 0.019 | 31.314 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 138 | ILE | 0 | -0.035 | -0.012 | 26.844 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 139 | LEU | 0 | -0.015 | -0.010 | 31.059 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 140 | ASN | 0 | 0.016 | 0.002 | 30.930 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 141 | THR | 0 | -0.009 | 0.004 | 24.965 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 142 | PHE | 0 | 0.003 | -0.002 | 27.044 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 143 | TYR | 0 | -0.003 | -0.013 | 21.662 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 144 | SER | 0 | -0.014 | -0.028 | 20.645 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 145 | ASP | -1 | -0.810 | -0.885 | 16.521 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 146 | ARG | 1 | 0.915 | 0.978 | 15.358 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 147 | GLN | 0 | 0.022 | 0.005 | 10.268 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 148 | HIS | 0 | 0.021 | 0.020 | 11.362 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 149 | ILE | 0 | 0.018 | 0.016 | 5.735 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 150 | PRO | 0 | -0.006 | 0.014 | 7.411 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |