![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 14Y6Z
Calculation Name: 2APL-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2APL
Chain ID: A
UniProt ID: Q7MW33
Base Structure: X-ray
Registration Date: 2023-03-13
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 | 149 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1339762.946663 |
---|---|
FMO2-HF: Nuclear repulsion | 1280537.505368 |
FMO2-HF: Total energy | -59225.441295 |
FMO2-MP2: Total energy | -59400.206205 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F018918/ligand_interaction/ligand_F018918.png)
Ligand Interaction
![ligand interaction](./Kdata/F018918/ligand_interaction/ligand_interaction_F018918.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:2:LYS)
Summations of interaction energy for
fragment #1(A:2:LYS)
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. |
-255.539 | -253.143 | 28.642 | -17.629 | -13.409 | -0.154 |
Interaction energy analysis for fragmet #1(A:2:LYS)
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 | 4 | THR | 0 | 0.037 | 0.004 | 3.396 | -0.361 | 2.211 | 0.117 | -1.253 | -1.436 | 0.007 |
4 | A | 5 | GLU | -1 | -0.728 | -0.848 | 1.650 | -154.131 | -154.697 | 28.523 | -16.324 | -11.634 | -0.161 |
5 | A | 6 | LYS | 1 | 0.987 | 1.012 | 3.824 | 30.954 | 31.281 | 0.003 | -0.044 | -0.286 | 0.000 |
6 | A | 7 | LYS | 1 | 0.913 | 0.954 | 5.735 | 26.052 | 26.052 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | GLH | 0 | -0.076 | -0.078 | 7.153 | 2.744 | 2.744 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | LEU | 0 | 0.060 | 0.045 | 7.512 | 1.933 | 1.933 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | SER | 0 | -0.063 | -0.036 | 9.244 | 2.863 | 2.863 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | HIS | 0 | -0.028 | 0.006 | 11.318 | 1.842 | 1.842 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | PHE | 0 | 0.026 | 0.002 | 10.470 | 1.305 | 1.305 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | ARG | 1 | 0.894 | 0.920 | 13.360 | 19.464 | 19.464 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | LEU | 0 | -0.004 | 0.006 | 15.257 | 1.080 | 1.080 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | LYS | 1 | 0.890 | 0.942 | 16.803 | 17.449 | 17.449 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | LEU | 0 | 0.012 | 0.021 | 18.119 | 0.837 | 0.837 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | GLU | -1 | -0.877 | -0.950 | 18.954 | -15.056 | -15.056 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | THR | 0 | -0.051 | -0.030 | 21.288 | 0.807 | 0.807 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | TYR | 0 | 0.006 | 0.022 | 22.759 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | LEU | 0 | 0.021 | -0.010 | 22.425 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | ASN | 0 | -0.031 | -0.024 | 24.700 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | GLU | -1 | -1.012 | -1.003 | 27.219 | -10.776 | -10.776 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | HIS | 1 | 0.852 | 0.915 | 27.402 | 10.979 | 10.979 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | PHE | 0 | -0.007 | 0.014 | 27.647 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | PRO | 0 | 0.073 | 0.056 | 28.661 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | GLU | -1 | -0.905 | -0.959 | 29.845 | -10.179 | -10.179 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | MET | 0 | -0.077 | -0.045 | 26.275 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | SER | 0 | -0.043 | -0.014 | 25.147 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | GLY | 0 | 0.040 | 0.027 | 24.591 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | ASN | 0 | -0.050 | -0.028 | 23.569 | -0.586 | -0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | ASN | 0 | 0.073 | 0.035 | 18.410 | -1.005 | -1.005 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | PRO | 0 | -0.038 | -0.016 | 19.053 | -0.902 | -0.902 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | PHE | 0 | 0.051 | 0.035 | 18.993 | -0.816 | -0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | ILE | 0 | 0.050 | 0.034 | 17.211 | -0.879 | -0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | THR | 0 | -0.056 | -0.037 | 13.773 | -1.180 | -1.180 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | ALA | 0 | 0.025 | 0.016 | 14.103 | -1.543 | -1.543 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | ARG | 1 | 0.906 | 0.963 | 14.786 | 14.804 | 14.804 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | SER | 0 | -0.027 | -0.041 | 13.202 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | ASP | -1 | -0.947 | -0.972 | 10.255 | -29.984 | -29.984 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | GLU | -1 | -0.954 | -0.982 | 10.301 | -21.074 | -21.074 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | ALA | 0 | 0.009 | 0.010 | 12.464 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | LEU | 0 | -0.029 | -0.025 | 5.347 | -1.188 | -1.188 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | THR | 0 | -0.005 | 0.005 | 8.045 | -4.177 | -4.177 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | ALA | 0 | 0.044 | 0.035 | 9.036 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | TYR | 0 | -0.063 | -0.084 | 7.271 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | CYS | 0 | -0.073 | -0.055 | 5.639 | -3.044 | -2.981 | -0.001 | -0.008 | -0.053 | 0.000 |
46 | A | 47 | ASP | -1 | -0.907 | -0.944 | 7.826 | -29.402 | -29.402 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | ALA | 0 | 0.010 | -0.005 | 10.324 | 1.552 | 1.552 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | VAL | 0 | -0.020 | -0.023 | 8.367 | 1.143 | 1.143 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | ALA | 0 | -0.075 | -0.031 | 8.534 | 1.178 | 1.178 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | GLN | 0 | -0.045 | -0.026 | 10.425 | 2.555 | 2.555 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | GLY | 0 | -0.046 | -0.011 | 13.730 | 1.606 | 1.606 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | PHE | 0 | -0.033 | 0.009 | 14.867 | 1.261 | 1.261 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | SER | 0 | -0.037 | -0.026 | 13.970 | -1.130 | -1.130 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | HIS | 0 | 0.031 | 0.042 | 11.505 | -1.581 | -1.581 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | PRO | 0 | 0.027 | -0.002 | 13.159 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | GLU | -1 | -0.858 | -0.912 | 16.447 | -15.534 | -15.534 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | ALA | 0 | 0.041 | 0.027 | 12.142 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | GLU | -1 | -0.858 | -0.923 | 13.006 | -20.696 | -20.696 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | SER | 0 | -0.060 | -0.003 | 14.732 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | MET | 0 | 0.056 | 0.025 | 15.777 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | ALA | 0 | 0.000 | -0.001 | 13.385 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | SER | 0 | -0.052 | -0.040 | 15.295 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | GLU | -1 | -0.903 | -0.939 | 18.206 | -13.248 | -13.248 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | VAL | 0 | -0.024 | -0.008 | 15.343 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | LEU | 0 | -0.065 | -0.039 | 15.649 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | TYR | 0 | 0.002 | -0.009 | 18.205 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | GLN | 0 | 0.042 | 0.044 | 21.052 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | GLY | 0 | -0.055 | -0.040 | 22.939 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | LEU | 0 | -0.096 | -0.040 | 22.795 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | HIS | 0 | -0.005 | -0.008 | 24.548 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | PHE | 0 | 0.042 | 0.039 | 28.792 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | SER | 0 | 0.006 | -0.012 | 31.287 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | ARG | 1 | 0.932 | 0.954 | 32.850 | 9.517 | 9.517 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | TYR | 0 | 0.008 | 0.004 | 33.784 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | ASP | -1 | -0.712 | -0.845 | 32.745 | -9.514 | -9.514 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | THR | 0 | -0.031 | -0.010 | 35.955 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | LEU | 0 | -0.072 | -0.041 | 38.760 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | VAL | 0 | 0.005 | 0.007 | 37.530 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | SER | 0 | 0.061 | 0.029 | 39.832 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | VAL | 0 | 0.012 | 0.013 | 41.488 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | LEU | 0 | -0.059 | -0.039 | 42.815 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | GLU | -1 | -0.963 | -0.987 | 41.176 | -7.613 | -7.613 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | ARG | 1 | 0.865 | 0.934 | 42.368 | 7.551 | 7.551 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | GLU | -1 | -0.869 | -0.880 | 46.856 | -6.444 | -6.444 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | PHE | 0 | -0.045 | -0.019 | 48.094 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | GLU | -1 | -0.953 | -0.959 | 48.333 | -6.323 | -6.323 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | GLN | 0 | -0.028 | -0.029 | 49.863 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | GLU | -1 | -0.925 | -0.964 | 52.693 | -5.976 | -5.976 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | LEU | 0 | -0.090 | -0.057 | 48.311 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | PRO | 0 | 0.083 | 0.065 | 47.873 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | SER | 0 | 0.011 | 0.011 | 42.845 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | PRO | 0 | -0.034 | -0.037 | 42.282 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | LEU | 0 | -0.074 | -0.043 | 42.713 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | PRO | 0 | 0.077 | 0.051 | 41.994 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | GLU | -1 | -0.859 | -0.941 | 37.922 | -8.175 | -8.175 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | ARG | 1 | 0.896 | 0.943 | 38.996 | 7.163 | 7.163 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | LEU | 0 | 0.032 | 0.006 | 41.371 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | ALA | 0 | 0.026 | 0.044 | 38.869 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | PRO | 0 | 0.034 | 0.008 | 36.605 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | ILE | 0 | -0.093 | -0.039 | 38.227 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | LEU | 0 | 0.033 | 0.004 | 41.459 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | LEU | 0 | 0.027 | 0.032 | 34.926 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | LYS | 1 | 0.868 | 0.926 | 38.022 | 7.820 | 7.820 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | ASN | 0 | 0.011 | 0.025 | 40.547 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | LYS | 1 | 0.916 | 0.945 | 41.778 | 7.535 | 7.535 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | ALA | 0 | 0.047 | 0.030 | 45.280 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | ILE | 0 | 0.082 | 0.047 | 41.718 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | GLN | 0 | -0.040 | -0.033 | 38.950 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | SER | 0 | -0.108 | -0.051 | 41.688 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | VAL | 0 | 0.044 | 0.033 | 43.750 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | PHE | 0 | 0.053 | -0.003 | 38.670 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | ALA | 0 | -0.062 | -0.031 | 39.391 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | LYS | 1 | 0.770 | 0.881 | 40.476 | 6.819 | 6.819 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | TYR | 0 | -0.044 | -0.026 | 39.719 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | ASP | -1 | -0.923 | -0.954 | 34.892 | -9.382 | -9.382 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | LEU | 0 | -0.073 | -0.034 | 34.183 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | THR | 0 | 0.018 | 0.001 | 31.578 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | ASP | -1 | -0.780 | -0.895 | 26.843 | -11.704 | -11.704 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | ASP | -1 | -0.911 | -0.953 | 30.404 | -9.806 | -9.806 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | PHE | 0 | -0.005 | -0.011 | 33.364 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | GLU | -1 | -0.966 | -1.003 | 35.381 | -8.491 | -8.491 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | ALA | 0 | -0.034 | -0.010 | 36.525 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | SER | 0 | -0.025 | -0.007 | 38.187 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | PRO | 0 | -0.015 | -0.015 | 39.877 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | GLU | -1 | -0.908 | -0.959 | 40.999 | -7.523 | -7.523 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | TYR | 0 | 0.016 | 0.033 | 39.132 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | GLU | -1 | -0.862 | -0.949 | 41.831 | -7.335 | -7.335 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | HIS | 0 | -0.055 | -0.027 | 45.370 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | LEU | 0 | 0.027 | 0.029 | 39.794 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | TYR | 0 | -0.057 | -0.079 | 42.988 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | THR | 0 | -0.015 | -0.001 | 44.862 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | GLU | -1 | -0.836 | -0.884 | 46.565 | -6.720 | -6.720 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | LEU | 0 | -0.031 | -0.032 | 41.641 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | THR | 0 | 0.041 | 0.010 | 46.349 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | GLY | 0 | 0.011 | 0.006 | 48.963 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | THR | 0 | -0.037 | -0.026 | 47.686 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | ILE | 0 | -0.011 | -0.009 | 45.440 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | VAL | 0 | 0.032 | 0.024 | 49.959 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | LEU | 0 | 0.008 | 0.019 | 53.174 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | LEU | 0 | -0.062 | -0.026 | 48.158 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | ILE | 0 | -0.002 | -0.002 | 51.594 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | GLU | -1 | -0.943 | -0.966 | 54.434 | -5.452 | -5.452 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | SER | 0 | -0.113 | -0.063 | 55.372 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | ASN | 0 | -0.049 | -0.026 | 56.208 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | HIS | 0 | -0.071 | -0.042 | 52.770 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | LEU | 0 | 0.008 | 0.017 | 48.316 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | PRO | 0 | -0.032 | -0.015 | 45.988 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | THR | 0 | 0.028 | 0.008 | 48.286 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | ILE | 0 | -0.034 | -0.011 | 44.257 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |