![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: R8Y88
Calculation Name: 1M4J-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1M4J
Chain ID: A
UniProt ID: Q91YR1
Base Structure: X-ray
Registration Date: 2023-09-22
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 | 133 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1261066.657206 |
---|---|
FMO2-HF: Nuclear repulsion | 1207772.478706 |
FMO2-HF: Total energy | -53294.178501 |
FMO2-MP2: Total energy | -53451.6304 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033870/ligand_interaction/ligand_F033870.png)
Ligand Interaction
![ligand interaction](./Kdata/F033870/ligand_interaction/ligand_interaction_F033870.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:7:ILE)
Summations of interaction energy for
fragment #1(A:7:ILE)
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. |
-11.741 | -10.54 | 9.565 | -5.446 | -5.322 | -0.041 |
Interaction energy analysis for fragmet #1(A:7:ILE)
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 | 9 | ALA | 0 | -0.006 | 0.002 | 3.880 | -2.274 | -0.642 | -0.019 | -0.880 | -0.734 | 0.003 |
4 | A | 10 | SER | 0 | 0.023 | -0.014 | 6.986 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 11 | GLU | -1 | -0.822 | -0.935 | 9.100 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 12 | ASP | -1 | -0.845 | -0.889 | 12.422 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 13 | VAL | 0 | -0.034 | -0.012 | 9.825 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 14 | LYS | 1 | 0.804 | 0.909 | 8.799 | -0.586 | -0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 15 | GLU | -1 | -0.815 | -0.853 | 14.047 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 16 | ILE | 0 | 0.050 | 0.017 | 15.085 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 17 | PHE | 0 | 0.013 | -0.008 | 10.838 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 18 | ALA | 0 | -0.049 | -0.008 | 16.844 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 19 | ARG | 1 | 0.770 | 0.843 | 19.915 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 20 | ALA | 0 | 0.008 | 0.004 | 18.943 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 21 | ARG | 1 | 0.908 | 0.944 | 15.674 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 22 | ASN | 0 | -0.039 | -0.009 | 21.834 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 23 | GLY | 0 | 0.057 | 0.018 | 24.300 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 24 | LYS | 1 | 0.851 | 0.926 | 24.505 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 25 | TYR | 0 | -0.021 | -0.010 | 20.764 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 26 | ARG | 1 | 0.728 | 0.835 | 23.713 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 27 | LEU | 0 | 0.005 | 0.008 | 19.485 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 28 | LEU | 0 | -0.014 | -0.018 | 15.710 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 29 | LYS | 1 | 0.847 | 0.916 | 15.065 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 30 | ILE | 0 | -0.066 | -0.032 | 9.318 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 31 | SER | 0 | 0.038 | 0.001 | 10.231 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 32 | ILE | 0 | -0.047 | -0.023 | 4.595 | -0.182 | -0.091 | -0.001 | -0.007 | -0.083 | 0.000 |
27 | A | 33 | GLU | -1 | -0.939 | -0.968 | 7.027 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 34 | ASN | 0 | -0.039 | -0.026 | 6.915 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 35 | GLU | -1 | -0.929 | -0.961 | 3.250 | -2.403 | -1.633 | 0.026 | -0.282 | -0.515 | 0.000 |
30 | A | 36 | GLN | 0 | 0.000 | 0.010 | 1.867 | -7.280 | -10.008 | 9.510 | -4.001 | -2.781 | -0.043 |
31 | A | 37 | LEU | 0 | -0.035 | -0.022 | 3.970 | 0.189 | 0.441 | -0.001 | -0.039 | -0.212 | 0.000 |
32 | A | 38 | VAL | 0 | 0.031 | 0.005 | 6.297 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 39 | VAL | 0 | 0.002 | -0.009 | 9.720 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 40 | GLY | 0 | 0.012 | 0.018 | 13.402 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 41 | SER | 0 | -0.017 | -0.015 | 15.197 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 42 | CYS | 0 | -0.031 | -0.004 | 17.724 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 43 | SER | 0 | 0.033 | 0.013 | 20.286 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 44 | PRO | 0 | -0.001 | 0.000 | 23.833 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 45 | PRO | 0 | -0.033 | -0.014 | 26.481 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 46 | SER | 0 | -0.085 | -0.036 | 28.608 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 47 | ASP | -1 | -0.899 | -0.921 | 31.727 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 48 | SER | 0 | -0.027 | -0.035 | 31.674 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 49 | TRP | 0 | 0.018 | -0.014 | 27.640 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 50 | GLU | -1 | -0.824 | -0.904 | 28.757 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 51 | GLN | 0 | -0.008 | 0.006 | 31.187 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 52 | ASP | -1 | -0.671 | -0.823 | 27.818 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 53 | TYR | 0 | -0.028 | -0.025 | 23.975 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 54 | ASP | -1 | -0.811 | -0.920 | 26.491 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 55 | SER | 0 | -0.043 | -0.028 | 27.913 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 56 | PHE | 0 | -0.031 | -0.018 | 24.448 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 57 | VAL | 0 | -0.001 | -0.003 | 21.399 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 58 | LEU | 0 | -0.015 | -0.002 | 22.449 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 59 | PRO | 0 | -0.011 | -0.008 | 24.028 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 60 | LEU | 0 | 0.009 | 0.019 | 19.746 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 61 | LEU | 0 | -0.040 | -0.006 | 18.750 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 62 | GLU | -1 | -0.821 | -0.909 | 17.433 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 63 | ASP | -1 | -0.829 | -0.911 | 19.705 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 64 | LYS | 1 | 0.868 | 0.918 | 20.021 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 65 | GLN | 0 | -0.011 | -0.006 | 12.310 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 66 | PRO | 0 | -0.034 | -0.016 | 12.337 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 67 | CYS | 0 | -0.073 | -0.006 | 12.225 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 68 | TYR | 0 | 0.023 | -0.027 | 7.869 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 69 | VAL | 0 | 0.005 | -0.001 | 13.471 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 70 | LEU | 0 | -0.011 | 0.015 | 13.530 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 71 | PHE | 0 | 0.026 | -0.003 | 17.216 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 72 | ARG | 1 | 0.820 | 0.928 | 21.063 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 73 | LEU | 0 | 0.048 | 0.028 | 23.439 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 74 | ASP | -1 | -0.788 | -0.890 | 26.611 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 75 | SER | 0 | -0.054 | -0.034 | 28.395 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 76 | GLN | 0 | -0.016 | -0.031 | 27.994 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 77 | ASN | 0 | -0.006 | -0.001 | 24.141 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 78 | ALA | 0 | -0.005 | -0.010 | 27.027 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 79 | GLN | 0 | -0.054 | -0.027 | 19.927 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 80 | GLY | 0 | 0.032 | 0.030 | 24.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 81 | TYR | 0 | -0.034 | -0.026 | 24.706 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 82 | GLU | -1 | -0.811 | -0.866 | 23.665 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 83 | TRP | 0 | -0.043 | -0.031 | 19.461 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 84 | ILE | 0 | 0.007 | 0.020 | 20.411 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 85 | PHE | 0 | -0.042 | -0.033 | 11.042 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 86 | ILE | 0 | 0.013 | 0.015 | 17.136 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 87 | ALA | 0 | -0.021 | -0.015 | 13.828 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 88 | TRP | 0 | 0.022 | -0.003 | 14.690 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 89 | SER | 0 | -0.013 | -0.035 | 14.447 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 90 | PRO | 0 | 0.042 | 0.060 | 16.568 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 91 | ASP | -1 | -0.783 | -0.881 | 18.916 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 92 | HIS | 0 | -0.043 | -0.017 | 20.949 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 93 | SER | 0 | -0.013 | -0.004 | 15.897 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 94 | HIS | 0 | 0.046 | 0.018 | 14.899 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 95 | VAL | 0 | 0.071 | 0.022 | 14.495 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 96 | ARG | 1 | 0.964 | 0.978 | 8.463 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 97 | GLN | 0 | 0.057 | 0.037 | 9.887 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 98 | LYS | 1 | 0.847 | 0.923 | 10.439 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 99 | MET | 0 | -0.041 | -0.020 | 9.945 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 100 | LEU | 0 | 0.018 | 0.022 | 3.950 | -0.086 | 0.070 | 0.000 | -0.021 | -0.135 | 0.000 |
95 | A | 101 | TYR | 0 | 0.074 | 0.050 | 6.248 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 102 | ALA | 0 | 0.013 | 0.019 | 8.789 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 103 | ALA | 0 | -0.035 | -0.017 | 6.081 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 104 | THR | 0 | -0.017 | -0.016 | 3.381 | -0.680 | -0.071 | 0.046 | -0.125 | -0.529 | -0.001 |
99 | A | 105 | ARG | 1 | 0.841 | 0.916 | 5.171 | 0.289 | 0.281 | -0.001 | -0.001 | 0.009 | 0.000 |
100 | A | 106 | ALA | 0 | 0.009 | 0.001 | 7.858 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 107 | THR | 0 | 0.004 | -0.001 | 3.373 | 0.018 | 0.445 | 0.005 | -0.090 | -0.342 | 0.000 |
102 | A | 108 | LEU | 0 | 0.044 | 0.029 | 6.494 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 109 | LYS | 1 | 0.861 | 0.928 | 8.746 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 110 | LYS | 1 | 0.926 | 0.961 | 7.943 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 111 | GLU | -1 | -0.813 | -0.917 | 7.275 | 0.563 | 0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 112 | PHE | 0 | 0.011 | 0.009 | 10.354 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 113 | GLY | 0 | 0.007 | 0.018 | 13.335 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 114 | GLY | 0 | -0.002 | -0.022 | 14.907 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 115 | GLY | 0 | 0.020 | 0.015 | 16.262 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 116 | HIS | 0 | -0.023 | -0.010 | 17.705 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 117 | ILE | 0 | -0.074 | -0.036 | 15.764 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 118 | LYS | 1 | 0.875 | 0.947 | 19.238 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 119 | ASP | -1 | -0.771 | -0.844 | 21.406 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 120 | GLU | -1 | -0.758 | -0.852 | 15.284 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 121 | VAL | 0 | 0.004 | 0.016 | 18.399 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 122 | PHE | 0 | -0.008 | -0.011 | 15.311 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 123 | GLY | 0 | 0.037 | 0.018 | 18.671 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 124 | THR | 0 | -0.094 | -0.047 | 19.158 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 125 | VAL | 0 | 0.012 | -0.009 | 21.271 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 126 | LYS | 1 | 0.865 | 0.906 | 23.378 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 127 | GLU | -1 | -0.876 | -0.925 | 25.284 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 128 | ASP | -1 | -0.803 | -0.905 | 23.316 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 129 | VAL | 0 | -0.021 | -0.016 | 20.230 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 130 | SER | 0 | 0.008 | 0.028 | 23.512 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 131 | LEU | 0 | -0.007 | 0.002 | 26.627 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 132 | HIS | 0 | -0.017 | -0.012 | 28.639 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 133 | GLY | 0 | 0.040 | 0.017 | 26.899 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 134 | TYR | 0 | -0.045 | -0.056 | 24.714 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 135 | LYS | 1 | 0.830 | 0.889 | 26.759 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 136 | LYS | 1 | 0.858 | 0.928 | 28.942 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 137 | TYR | 0 | -0.065 | -0.040 | 21.241 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 138 | LEU | 0 | -0.030 | -0.014 | 27.129 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 139 | LEU | 0 | -0.115 | -0.033 | 28.943 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |