FMODB ID: 3JM4L
Calculation Name: 3CAE-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3CAE
Chain ID: A
UniProt ID: P00641
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 132 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1027937.038748 |
---|---|
FMO2-HF: Nuclear repulsion | 974008.967684 |
FMO2-HF: Total energy | -53928.071064 |
FMO2-MP2: Total energy | -54088.33164 |
3D Structure
Ligand structure
Ligand Interaction
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:17:MET)
Summations of interaction energy for
fragment #1(A:17:MET)
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. |
-9.966 | -8.657 | 11.39 | -3.512 | -9.187 | -0.018 |
Interaction energy analysis for fragmet #1(A:17:MET)
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 | 19 | LEU | 0 | -0.011 | 0.004 | 2.025 | -3.067 | -3.409 | 5.081 | -1.142 | -3.597 | 0.002 |
4 | A | 20 | GLH | 0 | -0.023 | -0.058 | 2.096 | -3.442 | -3.335 | 6.280 | -2.193 | -4.194 | -0.018 |
5 | A | 21 | ASP | -1 | -0.829 | -0.915 | 3.056 | -1.764 | -0.446 | 0.030 | -0.156 | -1.192 | -0.002 |
6 | A | 22 | LYS | 1 | 0.944 | 0.957 | 4.600 | 0.230 | 0.456 | -0.001 | -0.021 | -0.204 | 0.000 |
7 | A | 23 | VAL | 0 | -0.040 | -0.015 | 6.552 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 24 | SER | 0 | 0.022 | 0.016 | 7.047 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 25 | LYS | 1 | 0.991 | 1.001 | 7.970 | 0.725 | 0.725 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 26 | GLN | 0 | -0.040 | -0.014 | 10.569 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 27 | LEU | 0 | -0.036 | -0.014 | 11.123 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 28 | GLU | -1 | -0.876 | -0.950 | 11.088 | -0.852 | -0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 29 | SER | 0 | -0.120 | -0.054 | 14.434 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 30 | LYS | 1 | 0.897 | 0.949 | 16.430 | 0.551 | 0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 31 | GLY | 0 | 0.002 | 0.001 | 17.850 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 32 | ILE | 0 | -0.048 | -0.019 | 16.420 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 33 | LYS | 1 | 0.936 | 0.962 | 16.529 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 34 | PHE | 0 | -0.020 | -0.008 | 10.798 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 35 | GLU | -1 | -0.837 | -0.927 | 14.950 | -0.650 | -0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 36 | TYR | 0 | -0.068 | -0.038 | 4.949 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 37 | GLU | -1 | -0.887 | -0.919 | 6.087 | -3.522 | -3.522 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 38 | GLU | -1 | -0.926 | -0.941 | 10.735 | -0.578 | -0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 39 | TRP | 0 | -0.051 | -0.022 | 14.457 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 40 | LYS | 1 | 0.938 | 0.957 | 14.635 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 41 | VAL | 0 | 0.021 | 0.008 | 16.468 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 42 | PRO | 0 | -0.044 | -0.028 | 18.592 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 43 | TYR | 0 | -0.004 | 0.014 | 16.658 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 44 | SER | 0 | 0.009 | 0.002 | 22.006 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 45 | ASN | 0 | -0.020 | -0.017 | 19.616 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 46 | ASN | 0 | -0.002 | 0.002 | 22.955 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 47 | GLN | 0 | 0.025 | 0.020 | 24.332 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 48 | GLN | 0 | -0.005 | -0.014 | 26.359 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 49 | ASN | 0 | 0.010 | 0.008 | 29.035 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 50 | TYR | 0 | 0.011 | 0.005 | 31.217 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 51 | SER | 0 | -0.011 | 0.006 | 34.229 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 52 | SER | 0 | -0.029 | -0.010 | 36.871 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 53 | HIS | 0 | 0.013 | -0.009 | 39.702 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 54 | THR | 0 | -0.029 | -0.023 | 43.199 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 55 | TYR | 0 | 0.032 | 0.003 | 46.834 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 56 | THR | 0 | -0.057 | -0.031 | 49.596 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 57 | PRO | 0 | 0.005 | 0.023 | 53.228 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 58 | ASP | -1 | -0.747 | -0.847 | 55.775 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 59 | PHE | 0 | -0.057 | -0.044 | 59.161 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 60 | LEU | 0 | -0.023 | -0.001 | 58.248 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 61 | LEU | 0 | -0.030 | -0.004 | 61.090 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 62 | PRO | 0 | 0.048 | 0.005 | 62.935 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 63 | ASN | 0 | -0.035 | -0.021 | 63.943 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 64 | GLY | 0 | 0.039 | 0.005 | 60.191 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 65 | ILE | 0 | -0.094 | -0.038 | 58.707 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 66 | PHE | 0 | 0.027 | 0.013 | 55.623 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 67 | VAL | 0 | -0.021 | -0.019 | 58.396 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 68 | GLU | -1 | -0.898 | -0.950 | 55.007 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 69 | THR | 0 | -0.099 | -0.049 | 58.053 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 70 | LYS | 1 | 0.871 | 0.927 | 53.783 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 71 | GLY | 0 | -0.005 | -0.002 | 58.724 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 72 | LEU | 0 | -0.006 | -0.004 | 55.459 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 73 | TRP | 0 | -0.011 | -0.028 | 52.197 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 74 | GLU | -1 | -0.847 | -0.931 | 49.965 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 75 | SER | 0 | -0.032 | -0.024 | 45.514 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 76 | ASP | -1 | -0.877 | -0.937 | 45.240 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 77 | ASP | -1 | -0.800 | -0.915 | 46.291 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 78 | ARG | 1 | 0.877 | 0.962 | 48.238 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 79 | LYS | 1 | 0.973 | 0.988 | 40.786 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 80 | LYS | 1 | 0.916 | 0.961 | 44.522 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 81 | HIS | 0 | -0.009 | 0.002 | 45.496 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 82 | LEU | 0 | 0.034 | -0.013 | 45.246 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 83 | LEU | 0 | 0.017 | 0.033 | 39.788 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 84 | ILE | 0 | -0.065 | -0.034 | 43.642 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 85 | ARG | 1 | 0.881 | 0.954 | 46.274 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 86 | GLU | -1 | -0.929 | -0.963 | 41.257 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 87 | GLN | 0 | -0.029 | -0.032 | 40.539 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 88 | HIS | 1 | 0.768 | 0.866 | 43.211 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 89 | PRO | 0 | 0.042 | 0.033 | 45.656 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 90 | GLU | -1 | -0.817 | -0.879 | 48.317 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 91 | LEU | 0 | -0.069 | -0.029 | 50.245 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 92 | ASP | -1 | -0.826 | -0.913 | 52.588 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 93 | ILE | 0 | 0.015 | 0.005 | 51.329 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 94 | ARG | 1 | 0.676 | 0.816 | 55.027 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 95 | ILE | 0 | -0.008 | 0.000 | 53.832 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 96 | VAL | 0 | -0.004 | 0.014 | 58.325 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 97 | PHE | 0 | 0.050 | 0.006 | 55.993 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 98 | SER | 0 | -0.014 | -0.010 | 61.667 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 99 | SER | 0 | 0.024 | -0.012 | 62.588 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 100 | SER | 0 | 0.012 | 0.042 | 60.562 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 101 | ARG | 1 | 1.024 | 0.993 | 60.478 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 102 | THR | 0 | -0.055 | -0.040 | 58.454 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 103 | LYS | 1 | 0.856 | 0.933 | 57.269 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 104 | LEU | 0 | -0.060 | -0.032 | 51.152 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 105 | TYR | 0 | 0.047 | 0.023 | 48.272 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 106 | LYS | 1 | 1.037 | 1.003 | 53.867 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 107 | GLY | 0 | -0.021 | -0.013 | 55.887 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 108 | SER | 0 | -0.026 | -0.001 | 53.597 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 109 | PRO | 0 | 0.043 | 0.013 | 54.451 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 110 | THR | 0 | 0.019 | 0.011 | 53.262 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 111 | SER | 0 | -0.103 | -0.053 | 55.784 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 112 | TYR | 0 | 0.008 | 0.004 | 55.452 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 113 | GLY | 0 | 0.089 | 0.035 | 56.052 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 114 | GLU | -1 | -0.748 | -0.846 | 56.339 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 115 | PHE | 0 | -0.069 | -0.028 | 48.209 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 116 | CYS | 0 | -0.047 | -0.024 | 52.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 117 | GLU | -1 | -0.868 | -0.927 | 54.300 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 118 | LYS | 1 | 0.915 | 0.962 | 48.062 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 119 | HIS | 0 | -0.056 | -0.028 | 47.015 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 120 | GLY | 0 | 0.006 | 0.011 | 50.568 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 121 | ILE | 0 | -0.062 | -0.038 | 50.798 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 122 | LYS | 1 | 0.939 | 0.969 | 54.671 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 123 | PHE | 0 | 0.028 | -0.005 | 58.241 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 124 | ALA | 0 | 0.022 | 0.009 | 60.066 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 125 | ASP | -1 | -0.799 | -0.886 | 62.938 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 126 | LYS | 1 | 0.882 | 0.937 | 65.410 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 127 | LEU | 0 | -0.008 | -0.021 | 67.224 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 128 | ILE | 0 | 0.009 | 0.016 | 64.420 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 129 | PRO | 0 | 0.017 | 0.011 | 65.245 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 130 | ALA | 0 | 0.048 | 0.011 | 68.026 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 131 | GLU | -1 | -0.910 | -0.959 | 67.667 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 132 | TRP | 0 | 0.027 | 0.007 | 61.274 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 133 | ILE | 0 | -0.032 | -0.011 | 65.837 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 134 | LYS | 1 | 0.915 | 0.958 | 67.909 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 135 | GLU | -1 | -0.816 | -0.871 | 62.860 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 136 | PRO | 0 | -0.010 | -0.007 | 64.382 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 137 | LYS | 1 | 0.945 | 0.970 | 63.077 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 138 | LYS | 1 | 0.911 | 0.974 | 57.343 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 139 | GLU | -1 | -0.922 | -0.969 | 57.593 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 140 | VAL | 0 | 0.007 | 0.023 | 55.414 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 141 | PRO | 0 | 0.032 | 0.019 | 51.466 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 142 | PHE | 0 | 0.041 | -0.015 | 52.413 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 143 | ASP | -1 | -0.891 | -0.927 | 51.530 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 144 | ARG | 1 | 0.884 | 0.947 | 45.158 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 145 | LEU | 0 | -0.074 | -0.025 | 48.480 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 146 | LYS | 1 | 0.982 | 0.986 | 44.147 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 147 | ARG | 1 | 0.951 | 0.986 | 51.170 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 148 | LYS | 1 | 1.026 | 1.010 | 53.551 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |