![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 43YLN
Calculation Name: 3CXJ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3CXJ
Chain ID: A
UniProt ID: O27461
Base Structure: X-ray
Registration Date: 2023-03-14
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 | 144 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1392239.602398 |
---|---|
FMO2-HF: Nuclear repulsion | 1332521.113779 |
FMO2-HF: Total energy | -59718.48862 |
FMO2-MP2: Total energy | -59891.313506 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F019302/ligand_interaction/ligand_F019302.png)
Ligand Interaction
![ligand interaction](./Kdata/F019302/ligand_interaction/ligand_interaction_F019302.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:3:LEU)
Summations of interaction energy for
fragment #1(A:3: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. |
-5.723 | -1.029 | 1.089 | -1.538 | -4.246 | 0.006 |
Interaction energy analysis for fragmet #1(A:3: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 | 5 | GLN | 0 | 0.100 | 0.047 | 2.499 | -6.091 | -3.297 | 0.555 | -0.981 | -2.368 | 0.009 |
4 | A | 6 | GLU | -1 | -0.929 | -0.950 | 2.828 | -3.259 | -1.970 | 0.523 | -0.452 | -1.361 | -0.003 |
5 | A | 7 | MET | 0 | -0.040 | -0.016 | 3.428 | -0.049 | 0.562 | 0.011 | -0.105 | -0.517 | 0.000 |
6 | A | 8 | ILE | 0 | 0.000 | 0.009 | 6.197 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | LYS | 1 | 0.963 | 0.989 | 6.941 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | LYS | 1 | 0.926 | 0.970 | 7.912 | 0.833 | 0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | TRP | 0 | -0.031 | -0.042 | 8.049 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | LEU | 0 | 0.000 | 0.003 | 11.597 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | ASP | -1 | -0.826 | -0.929 | 12.990 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | GLU | -1 | -0.945 | -0.944 | 12.654 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | GLU | -1 | -0.918 | -0.965 | 15.726 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | GLY | 0 | -0.045 | -0.013 | 17.807 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | PHE | 0 | -0.060 | -0.036 | 16.942 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | LEU | 0 | -0.037 | -0.022 | 12.036 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | ARG | 1 | 0.915 | 0.984 | 15.978 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | MET | 0 | -0.039 | -0.025 | 15.933 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | GLU | -1 | -0.922 | -0.961 | 10.030 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | VAL | 0 | -0.046 | -0.026 | 13.636 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | PRO | 0 | -0.009 | -0.005 | 14.415 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | ASP | -1 | -0.795 | -0.917 | 14.911 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | GLU | -1 | -0.933 | -0.962 | 15.704 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | ASN | 0 | -0.097 | -0.033 | 17.418 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | ALA | 0 | -0.009 | -0.022 | 13.562 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | ARG | 1 | 0.825 | 0.924 | 8.623 | -0.883 | -0.883 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | PHE | 0 | -0.002 | -0.016 | 6.717 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | HIS | 0 | 0.015 | -0.012 | 10.159 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | TYR | 0 | -0.085 | -0.047 | 6.632 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | VAL | 0 | 0.059 | 0.038 | 13.454 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | VAL | 0 | -0.020 | -0.018 | 15.530 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | ASN | 0 | -0.029 | -0.025 | 17.915 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | TYR | 0 | 0.038 | 0.080 | 21.399 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | PRO | 0 | -0.049 | -0.024 | 23.167 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | GLU | -1 | -0.865 | -0.964 | 25.853 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | ASP | -1 | -0.897 | -0.946 | 25.286 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | HIS | 0 | -0.131 | -0.087 | 24.665 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | VAL | 0 | 0.021 | 0.001 | 21.237 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | ILE | 0 | -0.091 | -0.043 | 19.007 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | ASP | -1 | -0.861 | -0.932 | 17.552 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | ILE | 0 | -0.064 | -0.035 | 12.076 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | ILE | 0 | 0.065 | 0.028 | 13.178 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | GLN | 0 | -0.025 | 0.006 | 8.115 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | PRO | 0 | 0.016 | -0.010 | 11.952 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | ALA | 0 | 0.043 | 0.027 | 13.235 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | GLY | 0 | -0.061 | -0.023 | 13.695 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | LYS | 1 | 0.921 | 0.966 | 13.824 | -0.426 | -0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | ASP | -1 | -0.883 | -0.940 | 8.532 | 1.466 | 1.466 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | ASP | -1 | -0.870 | -0.931 | 8.650 | 1.101 | 1.101 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | MET | 0 | -0.021 | -0.006 | 10.824 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | ILE | 0 | -0.014 | -0.013 | 10.224 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | LEU | 0 | -0.011 | -0.011 | 12.853 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | ILE | 0 | -0.019 | -0.019 | 16.067 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | ALA | 0 | 0.037 | 0.021 | 17.882 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | CYS | 0 | -0.015 | 0.014 | 20.674 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | ALA | 0 | 0.039 | 0.028 | 23.469 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | THR | 0 | 0.011 | 0.005 | 26.042 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | SER | 0 | -0.007 | -0.012 | 29.435 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | VAL | 0 | -0.037 | -0.029 | 32.303 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | SER | 0 | 0.067 | 0.042 | 35.809 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | PRO | 0 | -0.007 | -0.005 | 37.617 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | GLU | -1 | -0.886 | -0.970 | 40.764 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | HIS | 0 | 0.036 | 0.017 | 39.323 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | GLN | 0 | -0.141 | -0.073 | 37.605 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | ALA | 0 | 0.025 | 0.019 | 42.156 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | GLY | 0 | 0.039 | 0.006 | 45.282 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | ILE | 0 | -0.012 | -0.005 | 40.984 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | ARG | 1 | 0.954 | 0.983 | 42.889 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | ALA | 0 | 0.012 | 0.026 | 47.104 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | LEU | 0 | -0.058 | -0.015 | 46.459 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | SER | 0 | 0.060 | 0.037 | 50.220 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | MET | 0 | 0.058 | 0.026 | 46.721 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | GLU | -1 | -0.917 | -0.960 | 48.797 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | LYS | 1 | 0.989 | 0.974 | 49.091 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | ARG | 1 | 0.814 | 0.916 | 45.152 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | THR | 0 | 0.038 | 0.012 | 44.330 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | GLU | -1 | -0.977 | -0.977 | 44.211 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | PHE | 0 | -0.017 | -0.021 | 39.583 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | ILE | 0 | 0.016 | 0.001 | 38.926 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | TRP | 0 | 0.024 | -0.003 | 39.529 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | LYS | 1 | 0.937 | 0.970 | 40.445 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | VAL | 0 | 0.025 | 0.026 | 35.373 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | ARG | 1 | 0.924 | 0.981 | 35.792 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | PHE | 0 | -0.037 | -0.029 | 35.783 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | THR | 0 | -0.038 | -0.028 | 35.020 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | LEU | 0 | 0.066 | 0.032 | 30.158 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | ASN | 0 | -0.013 | 0.015 | 31.375 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | ARG | 1 | 0.871 | 0.927 | 32.752 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | PHE | 0 | -0.028 | -0.020 | 28.638 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | GLY | 0 | -0.045 | -0.005 | 26.887 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | VAL | 0 | -0.013 | 0.011 | 24.890 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | ASP | -1 | -0.837 | -0.900 | 24.887 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | PHE | 0 | -0.076 | -0.065 | 26.417 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | GLN | 0 | -0.020 | -0.003 | 28.183 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | LEU | 0 | -0.042 | -0.023 | 30.126 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | ASP | -1 | -0.829 | -0.906 | 33.177 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | HIS | 0 | -0.029 | -0.044 | 34.961 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | PRO | 0 | 0.040 | 0.027 | 38.450 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | GLU | -1 | -0.926 | -0.961 | 40.904 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | ASN | 0 | -0.044 | -0.046 | 42.116 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | VAL | 0 | -0.022 | -0.004 | 41.929 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | LEU | 0 | -0.037 | -0.011 | 35.408 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | ASN | 0 | 0.017 | 0.017 | 35.922 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | SER | 0 | 0.025 | 0.015 | 31.195 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | TYR | 0 | -0.048 | -0.042 | 30.278 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | LEU | 0 | -0.004 | 0.012 | 23.508 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | VAL | 0 | -0.020 | -0.016 | 25.243 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | THR | 0 | -0.002 | -0.028 | 20.738 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | ASP | -1 | -0.848 | -0.931 | 20.697 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | GLU | -1 | -0.891 | -0.937 | 17.495 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | ILE | 0 | -0.071 | -0.014 | 13.383 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | PHE | 0 | 0.026 | 0.000 | 13.752 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | PHE | 0 | 0.026 | -0.022 | 7.355 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | ASP | -1 | -0.930 | -0.937 | 10.602 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | GLY | 0 | -0.036 | -0.028 | 12.804 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | LEU | 0 | -0.047 | 0.001 | 7.542 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | SER | 0 | 0.001 | -0.008 | 10.644 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | LYS | 1 | 0.881 | 0.935 | 11.574 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | ASP | -1 | -0.897 | -0.953 | 12.834 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | ARG | 1 | 0.940 | 0.990 | 14.352 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | LEU | 0 | 0.005 | -0.002 | 11.526 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | ILE | 0 | 0.014 | -0.008 | 14.943 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | SER | 0 | -0.043 | -0.023 | 17.603 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | SER | 0 | 0.017 | 0.001 | 17.953 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | ILE | 0 | 0.026 | 0.033 | 15.871 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | LYS | 1 | 0.892 | 0.925 | 20.208 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | ASN | 0 | -0.063 | -0.035 | 22.821 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | VAL | 0 | 0.081 | 0.045 | 21.546 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | PHE | 0 | -0.014 | -0.006 | 24.308 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | ARG | 1 | 0.961 | 0.960 | 25.155 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | ALA | 0 | 0.019 | 0.024 | 27.624 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | LYS | 1 | 0.937 | 0.978 | 27.469 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | LEU | 0 | -0.044 | -0.007 | 29.734 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | GLN | 0 | 0.017 | 0.001 | 31.591 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | VAL | 0 | 0.000 | 0.002 | 32.976 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | MET | 0 | 0.012 | 0.016 | 32.787 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | TRP | 0 | 0.010 | -0.015 | 34.986 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | MET | 0 | -0.036 | 0.001 | 36.947 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | ILE | 0 | -0.006 | 0.006 | 36.600 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | GLN | 0 | 0.006 | -0.009 | 37.104 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | GLU | -1 | -0.979 | -0.979 | 40.815 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | ARG | 1 | 0.835 | 0.925 | 42.778 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | PHE | 0 | -0.052 | -0.046 | 42.691 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | GLY | 0 | 0.020 | 0.041 | 41.706 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |