FMODB ID: G5NZ1
Calculation Name: 1TD5-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1TD5
Chain ID: B
UniProt ID: P16528
Base Structure: X-ray
Registration Date: 2023-09-21
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 | 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 | 179 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1881480.065702 |
---|---|
FMO2-HF: Nuclear repulsion | 1811103.34546 |
FMO2-HF: Total energy | -70376.720241 |
FMO2-MP2: Total energy | -70577.027853 |
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(B:1:GLY)
Summations of interaction energy for
fragment #1(B:1:GLY)
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. |
-0.49 | 1.578 | 0.138 | -0.851 | -1.355 | 0.002 |
Interaction energy analysis for fragmet #1(B:1:GLY)
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 | B | 3 | MET | 0 | -0.009 | 0.016 | 3.652 | 0.501 | 1.371 | 0.009 | -0.349 | -0.530 | 0.000 |
4 | B | 4 | SER | 0 | 0.003 | 0.015 | 2.969 | 1.645 | 2.679 | 0.121 | -0.467 | -0.688 | 0.002 |
5 | B | 5 | ARG | 1 | 1.028 | 0.985 | 3.805 | -1.378 | -1.214 | 0.008 | -0.035 | -0.137 | 0.000 |
6 | B | 6 | ASN | 0 | -0.023 | -0.024 | 6.351 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 7 | LEU | 0 | 0.058 | 0.031 | 7.037 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 8 | LEU | 0 | -0.002 | 0.003 | 8.039 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 9 | ALA | 0 | -0.032 | -0.013 | 10.192 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 10 | ILE | 0 | -0.026 | -0.010 | 11.374 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 11 | VAL | 0 | 0.025 | 0.006 | 12.201 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 12 | HIS | 0 | -0.002 | 0.003 | 14.332 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 13 | PRO | 0 | -0.029 | -0.025 | 15.961 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 14 | ILE | 0 | 0.020 | 0.029 | 17.298 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 15 | LEU | 0 | 0.009 | 0.003 | 14.539 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 16 | ARG | 1 | 0.897 | 0.946 | 18.791 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 17 | ASN | 0 | 0.033 | 0.032 | 21.618 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 18 | LEU | 0 | 0.005 | 0.020 | 20.217 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 19 | MET | 0 | -0.052 | -0.004 | 22.490 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 20 | GLU | -1 | -0.958 | -0.996 | 24.210 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 21 | GLU | -1 | -0.942 | -0.974 | 26.705 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 22 | SER | 0 | -0.029 | -0.034 | 25.295 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 23 | GLY | 0 | 0.011 | 0.008 | 27.866 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 24 | GLU | -1 | -0.767 | -0.872 | 26.025 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 25 | THR | 0 | -0.071 | -0.050 | 21.164 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 26 | VAL | 0 | 0.028 | 0.036 | 17.982 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 27 | ASN | 0 | -0.080 | -0.044 | 16.146 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 28 | MET | 0 | 0.043 | 0.042 | 10.828 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 29 | ALA | 0 | 0.003 | -0.010 | 11.588 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 30 | VAL | 0 | 0.013 | 0.000 | 6.293 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 31 | LEU | 0 | 0.020 | -0.004 | 9.118 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 32 | ASP | -1 | -0.815 | -0.905 | 8.805 | 0.554 | 0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 33 | GLN | 0 | 0.035 | -0.011 | 8.791 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 34 | SER | 0 | -0.093 | -0.030 | 10.277 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 35 | ASP | -1 | -0.961 | -0.981 | 12.599 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 36 | HIS | 0 | -0.062 | -0.029 | 13.752 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 37 | GLU | -1 | -0.911 | -0.986 | 13.725 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 38 | ALA | 0 | -0.007 | 0.004 | 12.849 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 39 | ILE | 0 | -0.011 | -0.007 | 10.417 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 40 | ILE | 0 | -0.035 | -0.005 | 11.216 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 41 | ILE | 0 | -0.031 | -0.027 | 7.642 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 42 | ASP | -1 | -0.829 | -0.924 | 10.924 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 43 | GLN | 0 | -0.009 | -0.025 | 13.389 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 44 | VAL | 0 | 0.015 | 0.030 | 17.087 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 45 | GLN | 0 | 0.025 | 0.021 | 20.200 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 46 | CYS | 0 | -0.010 | 0.034 | 23.331 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 47 | THR | 0 | 0.050 | -0.030 | 26.623 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 48 | HIS | 0 | -0.045 | 0.018 | 29.843 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 49 | LEU | 0 | 0.034 | 0.011 | 30.936 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 50 | MET | 0 | -0.013 | 0.014 | 32.229 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 51 | ARG | 1 | 0.850 | 0.891 | 26.220 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 52 | MET | 0 | 0.084 | 0.062 | 20.508 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 53 | SER | 0 | -0.027 | -0.028 | 22.719 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 54 | ALA | 0 | 0.010 | 0.025 | 19.305 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 55 | PRO | 0 | -0.012 | -0.006 | 18.820 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 56 | ILE | 0 | 0.035 | 0.004 | 12.938 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 57 | GLY | 0 | -0.009 | 0.002 | 12.757 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 58 | GLY | 0 | -0.042 | -0.013 | 13.789 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 59 | LYS | 1 | 0.893 | 0.958 | 14.561 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 60 | LEU | 0 | 0.002 | 0.002 | 16.010 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 61 | PRO | 0 | 0.027 | 0.024 | 17.598 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 62 | MET | 0 | -0.005 | 0.000 | 15.959 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 63 | HIS | 0 | -0.055 | -0.040 | 19.483 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 64 | ALA | 0 | 0.039 | 0.022 | 22.581 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 65 | SER | 0 | 0.018 | 0.030 | 19.331 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 66 | GLY | 0 | 0.075 | 0.023 | 21.073 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 67 | ALA | 0 | 0.044 | 0.021 | 15.290 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 68 | GLY | 0 | -0.019 | -0.003 | 16.970 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 69 | LYS | 1 | 0.810 | 0.866 | 18.095 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 70 | ALA | 0 | -0.032 | -0.008 | 17.454 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 71 | PHE | 0 | 0.055 | 0.004 | 11.240 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 72 | LEU | 0 | 0.009 | -0.004 | 16.445 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 73 | ALA | 0 | -0.035 | 0.005 | 19.434 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 74 | GLN | 0 | -0.023 | -0.009 | 16.729 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 75 | LEU | 0 | -0.056 | 0.002 | 16.633 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 76 | SER | 0 | -0.008 | -0.016 | 20.068 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 77 | GLU | -1 | -0.873 | -0.970 | 23.386 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 78 | GLU | -1 | -0.927 | -0.960 | 25.401 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 79 | GLN | 0 | -0.009 | -0.028 | 19.234 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 80 | VAL | 0 | 0.058 | 0.050 | 21.636 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 81 | THR | 0 | -0.001 | -0.012 | 23.060 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 82 | LYS | 1 | 0.910 | 0.964 | 22.079 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 83 | LEU | 0 | 0.012 | 0.018 | 17.351 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 84 | LEU | 0 | 0.008 | 0.002 | 21.622 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 85 | HIS | 0 | -0.026 | -0.008 | 24.428 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 86 | ARG | 1 | 0.905 | 0.963 | 19.872 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 87 | LYS | 1 | 0.909 | 0.944 | 18.521 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 88 | GLY | 0 | -0.024 | 0.014 | 22.612 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 89 | LEU | 0 | -0.001 | -0.001 | 25.155 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 90 | HIS | 0 | 0.000 | 0.008 | 26.966 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 91 | ALA | 0 | 0.036 | 0.015 | 28.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 92 | TYR | 0 | -0.036 | -0.022 | 23.650 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 93 | THR | 0 | -0.014 | -0.036 | 29.596 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 94 | HIS | 0 | -0.020 | -0.016 | 32.464 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 95 | ALA | 0 | 0.062 | 0.038 | 32.316 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 96 | THR | 0 | -0.081 | -0.040 | 27.885 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 97 | LEU | 0 | 0.024 | 0.019 | 27.641 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 98 | VAL | 0 | 0.043 | 0.008 | 29.124 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 99 | SER | 0 | 0.000 | 0.014 | 31.355 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 100 | PRO | 0 | 0.021 | -0.010 | 29.179 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 101 | VAL | 0 | -0.006 | 0.011 | 30.008 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 102 | HIS | 0 | 0.059 | 0.016 | 31.968 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 103 | LEU | 0 | 0.028 | 0.027 | 24.770 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 104 | LYS | 1 | 0.916 | 0.939 | 27.328 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 105 | GLU | -1 | -0.948 | -0.958 | 28.547 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 106 | ASP | -1 | -0.791 | -0.899 | 26.809 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 107 | LEU | 0 | -0.045 | -0.020 | 22.649 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 108 | ALA | 0 | -0.026 | -0.004 | 25.519 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 109 | GLN | 0 | -0.011 | -0.021 | 28.135 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 110 | THR | 0 | -0.039 | -0.024 | 22.672 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 111 | ARG | 1 | 0.879 | 0.925 | 23.227 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 112 | LYS | 1 | 0.867 | 0.941 | 25.215 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 113 | ARG | 1 | 0.875 | 0.952 | 26.728 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 114 | GLY | 0 | 0.039 | 0.026 | 24.265 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 115 | TYR | 0 | 0.008 | 0.007 | 22.268 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 116 | SER | 0 | -0.065 | -0.059 | 20.757 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 117 | PHE | 0 | 0.019 | -0.028 | 23.344 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 118 | ASP | -1 | -0.864 | -0.909 | 24.271 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 119 | ASP | -1 | -0.831 | -0.926 | 26.081 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 120 | GLU | -1 | -0.795 | -0.879 | 29.099 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 121 | GLU | -1 | -0.826 | -0.871 | 27.067 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 122 | HIS | 0 | -0.027 | -0.005 | 22.642 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 123 | ALA | 0 | 0.001 | -0.020 | 26.530 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 124 | LEU | 0 | 0.028 | 0.015 | 29.036 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 125 | GLY | 0 | -0.039 | -0.026 | 31.924 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 126 | LEU | 0 | -0.092 | -0.019 | 24.748 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 127 | ARG | 1 | 0.777 | 0.863 | 27.681 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 128 | CYS | 0 | -0.043 | -0.014 | 21.590 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 129 | LEU | 0 | 0.006 | 0.016 | 23.210 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 130 | ALA | 0 | 0.001 | -0.011 | 18.346 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 131 | ALA | 0 | 0.028 | 0.019 | 18.282 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 132 | CYS | 0 | -0.069 | -0.021 | 14.556 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 133 | ILE | 0 | -0.019 | 0.002 | 11.215 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 134 | PHE | 0 | -0.024 | -0.030 | 12.346 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 135 | ASP | -1 | -0.768 | -0.869 | 9.947 | -0.750 | -0.750 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 136 | GLU | -1 | -0.851 | -0.931 | 11.092 | -0.823 | -0.823 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 137 | HIS | 0 | -0.047 | -0.024 | 11.777 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 138 | ARG | 1 | 0.829 | 0.909 | 15.009 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 139 | GLU | -1 | -0.910 | -0.946 | 12.617 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 140 | PRO | 0 | -0.070 | -0.021 | 12.315 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 141 | PHE | 0 | 0.028 | 0.001 | 6.788 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 142 | ALA | 0 | -0.014 | -0.025 | 7.889 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 143 | ALA | 0 | -0.021 | -0.007 | 10.209 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 144 | ILE | 0 | 0.034 | 0.025 | 13.685 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 145 | SER | 0 | -0.011 | -0.027 | 16.025 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 146 | ILE | 0 | 0.043 | 0.040 | 19.162 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 147 | SER | 0 | -0.006 | -0.015 | 21.529 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 148 | GLY | 0 | 0.009 | 0.001 | 24.172 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 149 | PRO | 0 | 0.012 | -0.005 | 27.608 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 150 | ILE | 0 | 0.104 | 0.029 | 31.019 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 151 | SER | 0 | -0.067 | -0.021 | 33.197 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 152 | ARG | 1 | 0.646 | 0.770 | 29.674 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 153 | ILE | 0 | -0.010 | 0.020 | 27.506 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 154 | THR | 0 | -0.007 | -0.046 | 31.809 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 155 | ASP | -1 | -0.822 | -0.905 | 34.189 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 156 | ASP | -1 | -0.906 | -0.917 | 35.373 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 157 | ARG | 1 | 0.950 | 0.974 | 32.267 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 158 | VAL | 0 | -0.001 | 0.028 | 29.530 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 159 | THR | 0 | -0.018 | -0.023 | 29.839 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 160 | GLU | -1 | -0.917 | -0.945 | 30.102 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 161 | PHE | 0 | 0.044 | -0.013 | 27.338 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 162 | GLY | 0 | -0.015 | -0.011 | 26.032 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 163 | ALA | 0 | -0.023 | -0.015 | 25.375 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 164 | MET | 0 | -0.002 | 0.035 | 25.643 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 165 | VAL | 0 | 0.014 | 0.013 | 20.252 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 166 | ILE | 0 | -0.046 | 0.001 | 20.788 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 167 | LYS | 1 | 0.854 | 0.935 | 21.506 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 168 | ALA | 0 | 0.064 | 0.030 | 19.525 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 169 | ALA | 0 | 0.024 | 0.003 | 16.932 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 170 | LYS | 1 | 0.928 | 0.971 | 16.917 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 171 | GLU | -1 | -0.905 | -0.967 | 18.538 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 172 | VAL | 0 | 0.005 | 0.010 | 12.695 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 173 | THR | 0 | -0.010 | -0.013 | 13.963 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 174 | LEU | 0 | -0.060 | -0.040 | 14.809 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 175 | ALA | 0 | 0.002 | 0.012 | 14.367 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 176 | TYR | 0 | -0.080 | -0.046 | 7.657 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 177 | GLY | 0 | -0.003 | -0.003 | 12.321 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 178 | GLY | 0 | -0.044 | -0.010 | 15.019 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 179 | MET | 0 | -0.080 | -0.027 | 7.742 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |