FMODB ID: N9VMQ
Calculation Name: 5CDD-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5CDD
Chain ID: A
UniProt ID: D1FK67
Base Structure: X-ray
Registration Date: 2023-06-21
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 | OptHSide |
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 | 208 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2238248.992154 |
---|---|
FMO2-HF: Nuclear repulsion | 2154285.416265 |
FMO2-HF: Total energy | -83963.57589 |
FMO2-MP2: Total energy | -84207.828262 |
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:1:ILE)
Summations of interaction energy for
fragment #1(A:1: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. |
-3.132 | 1.47 | 0.214 | -1.762 | -3.054 | -0.004 |
Interaction energy analysis for fragmet #1(A:1: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 | 3 | ILE | 0 | 0.020 | 0.000 | 2.873 | -3.026 | 0.100 | 0.170 | -1.322 | -1.973 | -0.001 |
4 | A | 4 | GLY | 0 | 0.000 | 0.012 | 5.063 | 0.115 | 0.245 | -0.001 | -0.007 | -0.122 | 0.000 |
5 | A | 5 | ASN | 0 | -0.026 | -0.001 | 8.562 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | LYS | 1 | 0.985 | 0.996 | 8.730 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | THR | 0 | 0.008 | -0.003 | 8.669 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ASN | 0 | -0.028 | -0.022 | 10.064 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | GLU | -1 | -0.899 | -0.946 | 13.008 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ASN | 0 | -0.053 | -0.017 | 16.032 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | VAL | 0 | -0.012 | -0.005 | 14.192 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ILE | 0 | 0.011 | 0.006 | 17.359 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | SER | 0 | -0.004 | -0.004 | 19.058 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | PHE | 0 | -0.042 | -0.023 | 20.605 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | PHE | 0 | -0.002 | -0.010 | 23.493 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ASP | -1 | -0.875 | -0.912 | 25.404 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | SER | 0 | -0.083 | -0.057 | 23.003 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | THR | 0 | -0.009 | -0.028 | 23.811 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ASP | -1 | -0.792 | -0.843 | 22.597 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ALA | 0 | -0.028 | -0.040 | 19.552 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | GLU | -1 | -0.954 | -0.978 | 18.272 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | THR | 0 | -0.012 | -0.031 | 21.203 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLN | 0 | 0.014 | 0.016 | 24.545 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ASN | 0 | 0.005 | 0.002 | 19.192 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | HIS | 0 | -0.010 | -0.006 | 23.214 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | ASP | -1 | -0.830 | -0.909 | 24.880 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | VAL | 0 | 0.010 | -0.001 | 25.566 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | LEU | 0 | -0.010 | -0.007 | 22.166 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | MET | 0 | -0.027 | -0.008 | 26.639 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LYS | 1 | 0.795 | 0.885 | 29.814 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | GLY | 0 | -0.018 | 0.000 | 29.686 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | CYS | 0 | -0.122 | -0.041 | 25.074 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | GLY | 0 | 0.013 | 0.011 | 28.287 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | GLU | -1 | -0.963 | -0.979 | 24.918 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | PHE | 0 | 0.014 | -0.014 | 18.890 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ILE | 0 | -0.007 | 0.008 | 17.968 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | VAL | 0 | 0.044 | 0.029 | 15.447 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ASN | 0 | -0.001 | -0.008 | 13.192 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | LEU | 0 | 0.095 | 0.044 | 11.454 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.942 | 0.967 | 12.929 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | THR | 0 | -0.004 | -0.014 | 16.715 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | LEU | 0 | 0.026 | 0.013 | 17.020 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | LEU | 0 | -0.052 | -0.026 | 15.511 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ARG | 1 | 0.777 | 0.892 | 19.864 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | -0.020 | 0.002 | 23.169 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | PHE | 0 | 0.026 | 0.010 | 24.317 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ARG | 1 | 0.912 | 0.954 | 23.878 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | THR | 0 | 0.036 | 0.015 | 26.752 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ILE | 0 | -0.020 | -0.014 | 25.059 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | THR | 0 | 0.028 | 0.000 | 27.703 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ASP | -1 | -0.851 | -0.898 | 31.210 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ASN | 0 | -0.043 | -0.035 | 34.303 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | TRP | 0 | 0.016 | 0.017 | 34.090 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ILE | 0 | 0.025 | 0.007 | 36.063 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | LEU | 0 | 0.011 | 0.014 | 36.749 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | GLN | 0 | 0.004 | 0.003 | 40.516 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ALA | 0 | -0.012 | -0.006 | 43.395 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ASN | 0 | -0.015 | -0.006 | 45.627 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | THR | 0 | 0.015 | 0.007 | 40.372 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | LYS | 1 | 0.836 | 0.931 | 39.478 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | THR | 0 | 0.054 | 0.012 | 35.020 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | PRO | 0 | 0.025 | 0.026 | 32.332 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ILE | 0 | -0.011 | -0.002 | 27.792 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | THR | 0 | 0.033 | 0.025 | 26.709 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASP | -1 | -0.867 | -0.930 | 28.436 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | LEU | 0 | -0.056 | -0.022 | 29.147 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | THR | 0 | -0.073 | -0.058 | 24.125 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ASN | 0 | 0.013 | -0.010 | 24.429 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | THR | 0 | 0.002 | 0.013 | 24.173 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | THR | 0 | 0.009 | -0.006 | 24.362 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ASP | -1 | -0.845 | -0.914 | 20.353 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ALA | 0 | -0.010 | 0.031 | 19.557 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | GLN | 0 | -0.013 | 0.001 | 20.197 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLY | 0 | 0.052 | 0.032 | 19.259 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | ARG | 1 | 0.810 | 0.884 | 19.913 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ASP | -1 | -0.751 | -0.866 | 22.000 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | TYR | 0 | 0.054 | 0.014 | 19.042 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | MET | 0 | -0.041 | 0.001 | 17.649 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | SER | 0 | 0.001 | -0.003 | 17.336 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | TYR | 0 | -0.002 | 0.014 | 14.937 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | LEU | 0 | 0.004 | -0.016 | 13.456 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | SER | 0 | -0.077 | -0.037 | 12.299 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | TYR | 0 | -0.022 | -0.038 | 12.374 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | LEU | 0 | 0.007 | 0.018 | 8.468 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | TYR | 0 | -0.047 | -0.017 | 7.171 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ARG | 1 | 1.011 | 1.021 | 8.873 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | PHE | 0 | -0.012 | -0.007 | 10.498 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | TYR | 0 | -0.018 | -0.032 | 12.748 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ARG | 1 | 0.809 | 0.887 | 15.491 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | GLY | 0 | 0.044 | 0.030 | 18.132 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | GLY | 0 | 0.035 | 0.019 | 21.372 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ARG | 1 | 0.890 | 0.943 | 20.266 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ARG | 1 | 0.848 | 0.911 | 25.151 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | TYR | 0 | 0.016 | -0.001 | 26.308 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | LYS | 1 | 0.844 | 0.918 | 30.064 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PHE | 0 | -0.014 | -0.006 | 32.393 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | PHE | 0 | 0.026 | 0.010 | 33.111 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ASN | 0 | 0.049 | 0.021 | 37.783 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | THR | 0 | -0.057 | -0.042 | 39.651 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | THR | 0 | -0.004 | -0.008 | 42.449 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | PRO | 0 | 0.010 | 0.001 | 45.014 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LEU | 0 | -0.019 | -0.001 | 46.882 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | LYS | 1 | 0.928 | 0.964 | 50.468 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLN | 0 | 0.064 | 0.027 | 53.790 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | SER | 0 | -0.051 | -0.017 | 56.202 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | GLN | 0 | 0.016 | 0.000 | 51.953 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | THR | 0 | 0.037 | 0.017 | 51.362 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | CYS | 0 | -0.048 | -0.003 | 46.328 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | TYR | 0 | 0.028 | 0.001 | 45.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ILE | 0 | -0.011 | -0.003 | 39.343 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ARG | 1 | 0.912 | 0.962 | 41.238 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | SER | 0 | 0.004 | 0.009 | 35.680 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | PHE | 0 | 0.010 | -0.008 | 36.606 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | LEU | 0 | 0.029 | 0.009 | 31.539 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | MET | 0 | -0.037 | -0.004 | 32.124 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | PRO | 0 | 0.012 | 0.019 | 30.239 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ARG | 1 | 0.842 | 0.885 | 23.596 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ASN | 0 | -0.027 | -0.030 | 24.761 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | TYR | 0 | 0.003 | 0.023 | 29.066 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | SER | 0 | 0.013 | -0.005 | 32.651 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ALA | 0 | 0.012 | -0.013 | 35.519 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | ASP | -1 | -0.911 | -0.945 | 37.983 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | GLU | -1 | -0.804 | -0.873 | 34.796 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ILE | 0 | -0.041 | -0.027 | 35.993 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ASN | 0 | -0.026 | -0.004 | 38.791 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | VAL | 0 | -0.017 | -0.025 | 39.820 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | ASP | -1 | -0.888 | -0.939 | 41.173 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLY | 0 | -0.014 | -0.005 | 38.759 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | PRO | 0 | -0.024 | -0.028 | 35.811 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | SER | 0 | -0.022 | -0.014 | 38.197 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | HIS | 0 | 0.021 | 0.023 | 37.257 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | ILE | 0 | -0.026 | -0.029 | 39.896 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | THR | 0 | -0.034 | -0.019 | 40.623 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | TYR | 0 | 0.071 | 0.023 | 43.448 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | PRO | 0 | 0.025 | 0.011 | 43.124 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | VAL | 0 | -0.019 | -0.015 | 45.203 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | ILE | 0 | -0.015 | -0.010 | 47.444 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ASN | 0 | -0.017 | -0.017 | 40.773 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | PRO | 0 | -0.008 | 0.004 | 41.927 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | VAL | 0 | 0.013 | 0.020 | 36.436 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | HIS | 0 | 0.019 | 0.043 | 36.146 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | GLU | -1 | -0.846 | -0.927 | 34.201 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | VAL | 0 | -0.005 | -0.005 | 32.641 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | GLU | -1 | -0.787 | -0.882 | 28.468 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | VAL | 0 | -0.029 | -0.007 | 27.639 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | PRO | 0 | 0.029 | 0.011 | 27.215 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | PHE | 0 | 0.001 | -0.010 | 20.573 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | TYR | 0 | 0.007 | 0.006 | 25.615 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | SER | 0 | 0.021 | -0.014 | 22.629 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | GLN | 0 | 0.027 | 0.028 | 25.669 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | TYR | 0 | -0.014 | 0.003 | 20.774 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ARG | 1 | 0.941 | 0.967 | 18.096 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | LYS | 1 | 0.887 | 0.948 | 12.675 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | ILE | 0 | 0.033 | 0.038 | 17.297 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | PRO | 0 | -0.005 | -0.010 | 14.829 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | ILE | 0 | -0.020 | -0.027 | 12.262 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | ALA | 0 | 0.003 | 0.007 | 15.792 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.027 | -0.006 | 18.575 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | THR | 0 | 0.023 | 0.007 | 19.285 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | SER | 0 | -0.002 | -0.005 | 21.302 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | ASP | -1 | -0.882 | -0.949 | 22.015 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | LYS | 1 | 0.843 | 0.906 | 23.927 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | GLY | 0 | 0.019 | 0.009 | 27.681 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | TYR | 0 | -0.073 | -0.023 | 22.778 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | ASP | -1 | -0.730 | -0.834 | 23.260 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | SER | 0 | 0.018 | 0.023 | 26.048 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | SER | 0 | -0.006 | -0.013 | 26.884 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | LEU | 0 | -0.007 | 0.002 | 28.870 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | MET | 0 | -0.017 | 0.004 | 31.493 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | TYR | 0 | -0.004 | -0.034 | 34.735 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | PHE | 0 | 0.015 | 0.010 | 36.779 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | SER | 0 | 0.046 | 0.024 | 40.567 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ASN | 0 | 0.029 | 0.013 | 43.500 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | THR | 0 | -0.008 | -0.003 | 46.342 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | SER | 0 | -0.025 | -0.017 | 44.610 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | THR | 0 | -0.052 | -0.040 | 40.616 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | THR | 0 | 0.085 | 0.043 | 40.017 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLN | 0 | -0.006 | 0.042 | 36.876 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | ILE | 0 | 0.047 | 0.047 | 33.695 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | VAL | 0 | -0.005 | 0.002 | 30.246 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | ALA | 0 | 0.016 | 0.011 | 28.971 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | ARG | 1 | 0.708 | 0.818 | 21.462 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | ALA | 0 | 0.041 | 0.004 | 23.408 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | GLY | 0 | 0.036 | 0.016 | 21.819 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | ASN | 0 | -0.030 | -0.031 | 22.847 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | ASP | -1 | -0.856 | -0.941 | 23.180 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.824 | -0.888 | 21.828 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | PHE | 0 | -0.108 | -0.026 | 17.688 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | THR | 0 | -0.014 | -0.002 | 14.027 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | PHE | 0 | 0.021 | 0.017 | 11.742 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | GLY | 0 | 0.001 | -0.008 | 9.936 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | TRP | 0 | -0.038 | -0.044 | 5.783 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | MET | 0 | 0.003 | 0.009 | 3.776 | -0.436 | -0.002 | 0.003 | -0.065 | -0.372 | 0.000 |
194 | A | 194 | ILE | 0 | -0.038 | -0.017 | 3.355 | -1.326 | -0.543 | 0.043 | -0.359 | -0.468 | -0.003 |
195 | A | 195 | GLY | 0 | 0.001 | 0.008 | 4.801 | -0.206 | -0.077 | -0.001 | -0.009 | -0.119 | 0.000 |
196 | A | 196 | PRO | 0 | 0.002 | 0.001 | 5.908 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | PRO | 0 | 0.006 | 0.013 | 9.273 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | GLN | 0 | -0.013 | -0.015 | 12.576 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | LEU | 0 | -0.003 | -0.003 | 14.994 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | GLN | 0 | -0.004 | 0.005 | 17.444 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | GLY | 0 | 0.010 | 0.008 | 21.208 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | GLU | -1 | -0.941 | -0.973 | 23.519 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | THR | 0 | -0.041 | -0.030 | 27.243 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | ARG | 1 | 0.968 | 0.981 | 29.512 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | SER | 0 | 0.025 | 0.027 | 33.105 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | VAL | 0 | -0.071 | -0.066 | 34.484 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | VAL | 0 | -0.053 | -0.038 | 37.334 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | PRO | 0 | 0.122 | 0.100 | 38.486 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |