FMODB ID: N96GQ
Calculation Name: 3H3B-C-Xray372
Preferred Name: Receptor protein-tyrosine kinase erbB-2
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 3H3B
Chain ID: C
ChEMBL ID: CHEMBL1824
UniProt ID: P04626
Base Structure: X-ray
Registration Date: 2023-06-26
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 | 232 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2875268.016571 |
---|---|
FMO2-HF: Nuclear repulsion | 2784526.603441 |
FMO2-HF: Total energy | -90741.41313 |
FMO2-MP2: Total energy | -91005.882885 |
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(C:-2:GLN)
Summations of interaction energy for
fragment #1(C:-2:GLN)
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. |
-2.143 | 0.786 | -0.025 | -1.409 | -1.493 | -0.003 |
Interaction energy analysis for fragmet #1(C:-2:GLN)
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 | C | 0 | ALA | 0 | -0.011 | 0.003 | 3.547 | -1.598 | 1.284 | -0.024 | -1.407 | -1.450 | -0.003 |
4 | C | 1 | ASP | -1 | -0.846 | -0.922 | 5.396 | 0.320 | 0.367 | -0.001 | -0.002 | -0.043 | 0.000 |
5 | C | 2 | ILE | 0 | -0.040 | -0.002 | 9.209 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | C | 3 | VAL | 0 | -0.009 | -0.005 | 10.932 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 4 | LEU | 0 | 0.000 | -0.007 | 13.822 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 5 | THR | 0 | -0.006 | -0.016 | 16.787 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 6 | GLN | 0 | 0.015 | -0.013 | 19.339 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 7 | THR | 0 | -0.061 | 0.006 | 22.854 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 8 | PRO | 0 | 0.069 | 0.033 | 25.735 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | C | 9 | SER | 0 | 0.046 | 0.012 | 27.242 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | C | 10 | SER | 0 | 0.009 | -0.022 | 28.529 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | C | 11 | LEU | 0 | -0.064 | -0.033 | 31.567 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 12 | PRO | 0 | 0.008 | 0.012 | 34.288 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 13 | VAL | 0 | -0.005 | -0.014 | 36.867 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 14 | SER | 0 | 0.019 | 0.013 | 39.695 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 15 | VAL | 0 | -0.034 | -0.044 | 42.100 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 16 | GLY | 0 | -0.036 | -0.017 | 42.920 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 17 | GLU | -1 | -0.854 | -0.911 | 39.954 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 18 | LYS | 1 | 0.957 | 0.984 | 34.875 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 19 | VAL | 0 | -0.003 | 0.001 | 33.169 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 20 | THR | 0 | -0.016 | -0.025 | 28.911 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 21 | MET | 0 | -0.036 | 0.008 | 27.209 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 22 | THR | 0 | 0.008 | -0.009 | 22.480 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 23 | CYS | 0 | -0.061 | -0.013 | 19.914 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 24 | LYS | 1 | 0.859 | 0.916 | 17.080 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 25 | SER | 0 | 0.002 | -0.015 | 12.722 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 26 | SER | 0 | 0.011 | 0.012 | 10.056 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | C | 27 | GLN | 0 | 0.003 | -0.004 | 6.326 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 28 | THR | 0 | 0.008 | 0.008 | 9.697 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 29 | LEU | 0 | -0.015 | -0.012 | 11.119 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 30 | LEU | 0 | -0.042 | -0.003 | 13.816 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 31 | TYR | 0 | 0.012 | 0.009 | 12.216 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 32 | SER | 0 | 0.028 | -0.002 | 13.802 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 33 | ASN | 0 | -0.026 | -0.007 | 14.963 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 34 | ASN | 0 | 0.015 | -0.013 | 17.582 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 35 | GLN | 0 | 0.000 | 0.005 | 18.172 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | C | 36 | LYS | 1 | 0.859 | 0.937 | 18.816 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 37 | ASN | 0 | 0.030 | -0.003 | 17.473 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | C | 38 | TYR | 0 | -0.019 | 0.001 | 15.604 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 39 | LEU | 0 | -0.013 | -0.003 | 17.223 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 40 | ALA | 0 | -0.001 | -0.007 | 19.474 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 41 | TRP | 0 | 0.008 | -0.006 | 22.633 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | C | 42 | TYR | 0 | -0.034 | -0.057 | 23.169 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 43 | GLN | 0 | 0.011 | 0.002 | 27.632 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 44 | GLN | 0 | -0.017 | -0.022 | 30.875 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | C | 45 | LYS | 1 | 0.893 | 0.954 | 32.604 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 46 | PRO | 0 | 0.041 | 0.005 | 36.256 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 47 | GLY | 0 | 0.010 | 0.009 | 37.524 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 48 | GLN | 0 | -0.042 | -0.011 | 37.125 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 49 | SER | 0 | 0.029 | 0.029 | 32.982 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 50 | PRO | 0 | -0.009 | -0.010 | 28.918 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 51 | LYS | 1 | 0.894 | 0.950 | 31.268 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 52 | LEU | 0 | -0.002 | 0.009 | 26.417 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 53 | LEU | 0 | -0.035 | -0.001 | 28.839 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 54 | ILE | 0 | -0.011 | -0.011 | 25.662 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 55 | SER | 0 | 0.028 | 0.025 | 24.172 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 56 | TRP | 0 | -0.032 | -0.029 | 19.302 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 57 | ALA | 0 | 0.023 | 0.027 | 21.229 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 58 | PHE | 0 | -0.044 | -0.046 | 23.092 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 59 | THR | 0 | -0.012 | 0.009 | 26.560 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 60 | ARG | 1 | 0.899 | 0.959 | 28.399 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 61 | LYS | 1 | 0.934 | 0.975 | 30.860 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 62 | SER | 0 | 0.013 | -0.011 | 32.138 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 63 | GLY | 0 | 0.023 | 0.009 | 35.702 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 64 | VAL | 0 | -0.054 | -0.013 | 32.968 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 65 | PRO | 0 | 0.013 | -0.002 | 36.086 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 66 | ASP | -1 | -0.898 | -0.957 | 36.048 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 67 | ARG | 1 | 0.777 | 0.854 | 36.611 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 68 | PHE | 0 | -0.012 | 0.004 | 32.280 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 69 | THR | 0 | 0.009 | -0.008 | 30.552 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 70 | GLY | 0 | 0.014 | 0.023 | 27.068 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | C | 71 | SER | 0 | 0.026 | 0.001 | 26.062 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 72 | GLY | 0 | 0.016 | 0.008 | 22.587 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | C | 73 | SER | 0 | -0.006 | -0.019 | 19.811 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 74 | GLY | 0 | 0.049 | 0.038 | 15.505 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 75 | THR | 0 | 0.022 | 0.005 | 12.946 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 76 | ASP | -1 | -0.827 | -0.881 | 15.602 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 77 | PHE | 0 | 0.027 | 0.011 | 16.639 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 78 | THR | 0 | -0.014 | -0.008 | 21.759 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 79 | LEU | 0 | -0.032 | -0.005 | 25.373 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 80 | THR | 0 | -0.006 | -0.008 | 28.105 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 81 | ILE | 0 | -0.003 | 0.007 | 31.659 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 82 | GLY | 0 | -0.020 | -0.011 | 34.946 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 83 | SER | 0 | 0.002 | -0.006 | 37.745 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 84 | VAL | 0 | 0.014 | 0.018 | 37.141 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 85 | LYS | 1 | 0.913 | 0.946 | 39.811 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 86 | ALA | 0 | 0.056 | 0.015 | 40.902 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 87 | GLU | -1 | -0.860 | -0.923 | 40.301 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 88 | ASP | -1 | -0.725 | -0.821 | 36.767 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 89 | LEU | 0 | -0.004 | 0.032 | 36.236 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 90 | ALA | 0 | 0.004 | -0.002 | 34.136 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 91 | VAL | 0 | -0.017 | -0.001 | 28.916 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 92 | TYR | 0 | -0.011 | -0.021 | 28.455 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 93 | TYR | 0 | 0.000 | 0.005 | 24.204 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 95 | GLN | 0 | -0.010 | -0.028 | 18.350 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 96 | GLN | 0 | 0.065 | 0.040 | 12.977 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 97 | TYR | 0 | 0.005 | -0.009 | 16.277 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 98 | SER | 0 | -0.010 | -0.004 | 11.823 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 99 | ASN | 0 | 0.015 | 0.003 | 7.700 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 100 | TYR | 0 | -0.073 | -0.021 | 10.532 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 101 | PRO | 0 | 0.022 | -0.002 | 9.773 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 102 | TRP | 0 | 0.035 | 0.003 | 13.302 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 103 | THR | 0 | -0.029 | -0.022 | 14.223 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 104 | PHE | 0 | -0.004 | -0.019 | 16.889 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 105 | GLY | 0 | 0.048 | 0.035 | 19.200 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 106 | GLY | 0 | -0.036 | -0.039 | 20.758 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 107 | GLY | 0 | -0.035 | -0.025 | 23.375 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 108 | THR | 0 | -0.029 | -0.023 | 26.023 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | C | 109 | ARG | 1 | 0.813 | 0.884 | 28.775 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | C | 110 | LEU | 0 | -0.018 | 0.014 | 32.250 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | C | 111 | GLU | -1 | -0.830 | -0.895 | 34.970 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | C | 112 | ILE | 0 | 0.043 | 0.038 | 38.423 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | C | 135 | GLU | -1 | -0.881 | -0.952 | 38.565 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | C | 136 | VAL | 0 | -0.049 | -0.014 | 33.393 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | C | 137 | GLN | 0 | -0.021 | -0.010 | 36.831 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | C | 138 | LEU | 0 | -0.003 | -0.015 | 30.847 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | C | 139 | GLN | 0 | -0.038 | -0.019 | 35.327 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | C | 140 | GLN | 0 | 0.013 | -0.023 | 32.380 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | C | 141 | SER | 0 | 0.044 | 0.041 | 36.422 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 142 | GLY | 0 | -0.001 | -0.001 | 37.906 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 143 | PRO | 0 | -0.043 | -0.026 | 38.525 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 144 | GLU | -1 | -0.876 | -0.941 | 36.794 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 145 | VAL | 0 | -0.027 | -0.009 | 38.131 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 146 | VAL | 0 | 0.030 | 0.015 | 36.190 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 147 | LYS | 1 | 0.991 | 0.996 | 38.995 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 148 | THR | 0 | 0.048 | 0.025 | 35.040 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 149 | GLY | 0 | -0.032 | -0.006 | 34.631 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | C | 150 | ALA | 0 | -0.041 | -0.002 | 35.587 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | C | 151 | SER | 0 | -0.008 | -0.026 | 33.799 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | C | 152 | VAL | 0 | 0.007 | 0.013 | 32.618 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | C | 153 | LYS | 1 | 0.937 | 0.974 | 32.794 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | C | 154 | ILE | 0 | 0.004 | 0.022 | 31.012 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | C | 155 | SER | 0 | 0.017 | -0.004 | 32.839 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | C | 156 | CYS | 0 | -0.016 | 0.003 | 27.836 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | C | 157 | LYS | 1 | 0.931 | 0.995 | 34.017 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | C | 158 | ALA | 0 | 0.011 | 0.009 | 33.506 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | C | 159 | SER | 0 | -0.024 | -0.025 | 35.618 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | C | 160 | GLY | 0 | 0.052 | 0.022 | 37.475 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | C | 161 | TYR | 0 | -0.024 | -0.017 | 30.996 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | C | 162 | SER | 0 | 0.011 | 0.009 | 33.688 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | C | 163 | PHE | 0 | 0.071 | 0.027 | 31.421 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | C | 164 | THR | 0 | 0.030 | -0.004 | 30.181 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | C | 165 | GLY | 0 | -0.020 | 0.007 | 28.772 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | C | 166 | TYR | 0 | -0.112 | -0.087 | 26.751 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | C | 167 | PHE | 0 | -0.012 | 0.007 | 20.735 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | C | 168 | ILE | 0 | -0.011 | -0.007 | 24.991 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | C | 169 | ASN | 0 | 0.009 | -0.024 | 21.505 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | C | 170 | TRP | 0 | 0.040 | 0.019 | 23.330 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | C | 171 | VAL | 0 | -0.029 | -0.023 | 23.178 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | C | 172 | LYS | 1 | 0.892 | 0.956 | 24.245 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | C | 173 | LYS | 1 | 0.878 | 0.936 | 25.502 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | C | 174 | ASN | 0 | 0.018 | -0.006 | 28.000 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | C | 175 | SER | 0 | 0.031 | 0.008 | 29.873 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | C | 176 | GLY | 0 | -0.009 | -0.013 | 31.249 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | C | 177 | LYS | 1 | 0.974 | 0.997 | 25.990 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | C | 178 | SER | 0 | 0.031 | 0.029 | 22.532 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | C | 179 | PRO | 0 | -0.055 | -0.024 | 23.844 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | C | 180 | GLU | -1 | -0.830 | -0.888 | 20.732 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | C | 181 | TRP | 0 | 0.009 | 0.011 | 15.595 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | C | 182 | ILE | 0 | -0.014 | -0.005 | 18.890 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | C | 183 | GLY | 0 | 0.062 | 0.010 | 18.859 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | C | 184 | HIS | 0 | -0.074 | -0.001 | 18.246 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | C | 185 | ILE | 0 | 0.019 | 0.012 | 20.827 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | C | 186 | SER | 0 | 0.004 | 0.011 | 22.167 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | C | 187 | SER | 0 | -0.013 | -0.029 | 23.838 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | C | 188 | SER | 0 | -0.010 | -0.009 | 27.117 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | C | 189 | TYR | 0 | -0.001 | 0.000 | 24.043 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | C | 190 | ALA | 0 | -0.019 | 0.007 | 24.986 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | C | 191 | THR | 0 | -0.020 | -0.002 | 19.175 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | C | 192 | SER | 0 | 0.004 | -0.001 | 20.911 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | C | 193 | THR | 0 | -0.001 | 0.011 | 14.860 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | C | 194 | TYR | 0 | 0.020 | 0.004 | 16.929 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | C | 195 | ASN | 0 | 0.010 | 0.001 | 15.197 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | C | 196 | GLN | 0 | 0.064 | 0.024 | 13.139 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | C | 197 | LYS | 1 | 0.837 | 0.900 | 15.254 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | C | 198 | PHE | 0 | -0.013 | -0.023 | 18.020 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | C | 199 | LYS | 1 | 0.978 | 1.014 | 15.975 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | C | 200 | ASN | 0 | -0.002 | -0.004 | 19.869 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | C | 201 | LYS | 1 | 0.756 | 0.882 | 22.908 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | C | 202 | ALA | 0 | 0.019 | -0.009 | 23.414 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | C | 203 | ALA | 0 | 0.011 | 0.018 | 23.968 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | C | 204 | PHE | 0 | -0.041 | -0.021 | 21.407 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | C | 205 | THR | 0 | -0.001 | -0.005 | 26.594 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | C | 206 | VAL | 0 | -0.009 | -0.008 | 28.452 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | C | 207 | ASP | -1 | -0.775 | -0.848 | 30.893 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | C | 208 | THR | 0 | 0.001 | -0.014 | 32.838 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | C | 209 | SER | 0 | -0.029 | -0.019 | 34.602 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | C | 210 | SER | 0 | -0.061 | -0.054 | 37.802 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | C | 211 | SER | 0 | -0.030 | -0.013 | 35.136 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | C | 212 | THR | 0 | 0.012 | 0.005 | 34.729 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | C | 213 | ALA | 0 | -0.005 | 0.011 | 29.399 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | C | 214 | PHE | 0 | -0.015 | -0.041 | 30.546 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | C | 215 | MET | 0 | 0.003 | 0.023 | 26.737 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | C | 216 | GLN | 0 | -0.039 | -0.020 | 29.129 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | C | 217 | LEU | 0 | -0.011 | 0.000 | 27.120 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | C | 218 | ASN | 0 | 0.039 | 0.021 | 27.236 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | C | 219 | SER | 0 | 0.044 | -0.001 | 29.275 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | C | 220 | LEU | 0 | -0.076 | -0.012 | 30.587 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | C | 221 | THR | 0 | 0.054 | 0.017 | 29.721 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | C | 222 | SER | 0 | 0.064 | 0.007 | 32.261 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | C | 223 | GLU | -1 | -0.929 | -0.948 | 26.448 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | C | 224 | ASP | -1 | -0.811 | -0.880 | 27.622 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | C | 225 | SER | 0 | 0.021 | 0.042 | 29.582 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | C | 226 | ALA | 0 | -0.061 | -0.023 | 29.606 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | C | 227 | VAL | 0 | -0.021 | 0.001 | 31.319 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | C | 228 | TYR | 0 | 0.003 | -0.025 | 26.755 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | C | 229 | TYR | 0 | -0.016 | 0.002 | 28.305 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | C | 231 | VAL | 0 | 0.015 | -0.024 | 25.734 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | C | 232 | ARG | 1 | 0.821 | 0.912 | 26.466 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | C | 233 | SER | 0 | 0.040 | 0.028 | 22.382 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | C | 234 | GLY | 0 | 0.025 | 0.020 | 24.790 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | C | 235 | ASN | 0 | 0.006 | 0.004 | 23.063 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | C | 236 | TYR | 0 | 0.044 | 0.011 | 23.117 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | C | 237 | GLU | -1 | -0.766 | -0.882 | 23.660 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | C | 238 | GLU | -1 | -0.839 | -0.871 | 26.023 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | C | 239 | TYR | 0 | -0.027 | -0.005 | 15.694 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | C | 240 | ALA | 0 | 0.011 | 0.011 | 21.834 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | C | 241 | MET | 0 | -0.028 | -0.013 | 21.078 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | C | 242 | ASP | -1 | -0.743 | -0.833 | 24.794 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | C | 243 | TYR | 0 | -0.040 | -0.023 | 28.447 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | C | 244 | TRP | 0 | -0.014 | -0.010 | 25.556 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | C | 245 | GLY | 0 | 0.061 | 0.040 | 30.954 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | C | 246 | GLN | 0 | -0.030 | -0.029 | 33.361 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | C | 247 | GLY | 0 | -0.006 | -0.009 | 33.133 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | C | 248 | THR | 0 | -0.011 | -0.007 | 33.331 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | C | 249 | SER | 0 | -0.050 | -0.017 | 33.602 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | C | 250 | VAL | 0 | 0.053 | 0.031 | 32.755 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | C | 251 | THR | 0 | -0.023 | -0.016 | 34.401 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | C | 252 | VAL | 0 | -0.012 | -0.007 | 33.217 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | C | 253 | SER | 0 | -0.056 | -0.054 | 36.403 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |