FMODB ID: 59KVZ
Calculation Name: 2D1I-A-Xray310
Preferred Name: Cysteine protease ATG4B
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 2D1I
Chain ID: A
ChEMBL ID: CHEMBL1741221
UniProt ID: Q9Y4P1
Base Structure: X-ray
Registration Date: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 343 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -5605822.71411 |
---|---|
FMO2-HF: Nuclear repulsion | 5468477.680379 |
FMO2-HF: Total energy | -137345.033731 |
FMO2-MP2: Total energy | -137737.071134 |
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:9:ACE )
Summations of interaction energy for
fragment #1(A:9:ACE )
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. |
-2.212 | 0.445 | 1.999 | -2.432 | -2.223 | -0.01 |
Interaction energy analysis for fragmet #1(A:9:ACE )
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 | 11 | LEU | 0 | 0.020 | 0.014 | 3.859 | 0.461 | 1.664 | -0.003 | -0.573 | -0.627 | -0.001 |
4 | A | 12 | ARG | 1 | 0.909 | 0.951 | 4.339 | 0.719 | 0.838 | 0.000 | -0.016 | -0.102 | 0.000 |
5 | A | 13 | PHE | 0 | -0.062 | -0.035 | 5.002 | -0.111 | -0.032 | 0.000 | -0.024 | -0.055 | 0.000 |
6 | A | 14 | ALA | 0 | 0.028 | 0.041 | 8.232 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 15 | GLU | -1 | -0.921 | -0.951 | 9.849 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 16 | PHE | 0 | -0.078 | -0.053 | 9.616 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 17 | GLU | -1 | -0.876 | -0.936 | 15.227 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 18 | ASP | -1 | -0.928 | -0.978 | 18.944 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | PHE | 0 | -0.074 | -0.057 | 21.492 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 20 | PRO | 0 | 0.057 | 0.084 | 23.487 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 21 | GLU | -1 | -0.916 | -0.999 | 26.124 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 22 | THR | 0 | -0.033 | -0.023 | 28.673 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 23 | SER | 0 | -0.001 | -0.020 | 30.916 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 24 | GLU | -1 | -0.941 | -0.970 | 28.888 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 25 | PRO | 0 | -0.056 | -0.031 | 29.645 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | VAL | 0 | 0.042 | 0.035 | 24.404 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | TRP | 0 | 0.009 | 0.007 | 25.970 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | ILE | 0 | -0.008 | -0.009 | 21.997 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | LEU | 0 | -0.088 | -0.045 | 21.327 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | GLY | 0 | 0.046 | 0.025 | 25.146 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | ARG | 1 | 0.776 | 0.891 | 24.963 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | LYS | 1 | 0.945 | 0.984 | 28.269 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | TYR | 0 | 0.012 | -0.018 | 26.505 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | SER | 0 | -0.011 | -0.009 | 30.265 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | ILE | 0 | 0.040 | 0.012 | 25.534 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 36 | PHE | 0 | -0.017 | 0.000 | 29.356 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 37 | THR | 0 | -0.029 | -0.028 | 32.574 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 38 | GLU | -1 | -0.894 | -0.934 | 30.633 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 39 | LYS | 1 | 0.947 | 0.979 | 24.032 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 40 | ASP | -1 | -0.877 | -0.951 | 26.233 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | GLU | -1 | -0.899 | -0.956 | 26.609 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | ILE | 0 | -0.002 | 0.010 | 23.168 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | LEU | 0 | -0.027 | -0.020 | 21.178 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | SER | 0 | 0.011 | 0.009 | 21.866 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 45 | ASP | -1 | -0.768 | -0.839 | 23.368 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 46 | VAL | 0 | -0.013 | -0.004 | 17.748 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | ALA | 0 | 0.001 | 0.014 | 18.529 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 48 | SER | 0 | -0.028 | -0.020 | 19.614 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 49 | ARG | 1 | 0.743 | 0.871 | 18.214 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 50 | LEU | 0 | -0.015 | 0.000 | 18.023 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 51 | TRP | 0 | -0.024 | -0.032 | 9.103 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 52 | PHE | 0 | 0.014 | -0.032 | 12.297 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 53 | THR | 0 | 0.004 | 0.001 | 7.216 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | TYR | 0 | -0.020 | 0.000 | 2.368 | -0.459 | -0.365 | 0.754 | -0.457 | -0.391 | -0.001 |
47 | A | 55 | ARG | 1 | 0.871 | 0.953 | 7.390 | -0.575 | -0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 56 | LYS | 1 | 0.955 | 0.963 | 9.188 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 57 | ASN | 0 | -0.036 | -0.022 | 11.607 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | PHE | 0 | 0.047 | 0.050 | 12.140 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | PRO | 0 | -0.037 | -0.034 | 16.896 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | ALA | 0 | 0.071 | 0.051 | 18.513 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 61 | ILE | 0 | -0.002 | 0.003 | 15.712 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 62 | GLY | 0 | 0.022 | 0.008 | 19.824 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | GLY | 0 | -0.085 | -0.035 | 22.801 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | THR | 0 | -0.001 | -0.012 | 22.545 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 65 | GLY | 0 | 0.016 | 0.028 | 19.167 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | PRO | 0 | 0.006 | -0.008 | 13.581 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | THR | 0 | 0.039 | 0.024 | 14.733 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | SER | 0 | -0.018 | -0.025 | 9.398 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | ASP | -1 | -0.689 | -0.843 | 9.509 | 0.857 | 0.857 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | THR | 0 | -0.002 | 0.006 | 3.838 | 0.139 | 0.234 | 0.003 | -0.034 | -0.064 | 0.000 |
63 | A | 71 | GLY | 0 | -0.003 | 0.008 | 5.222 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 72 | TRP | 0 | 0.004 | 0.005 | 6.272 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | GLY | 0 | 0.017 | 0.014 | 8.834 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | CYS | 0 | -0.023 | 0.024 | 6.625 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | MET | 0 | 0.059 | 0.031 | 8.591 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | LEU | 0 | -0.010 | -0.005 | 12.036 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 77 | ARG | 1 | 0.745 | 0.844 | 8.927 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 78 | CYS | 0 | -0.023 | 0.009 | 10.694 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 79 | GLY | 0 | 0.021 | 0.006 | 13.265 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 80 | GLN | 0 | -0.014 | -0.015 | 14.006 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 81 | MET | 0 | -0.044 | 0.025 | 11.188 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 82 | ILE | 0 | 0.011 | 0.019 | 16.381 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 83 | PHE | 0 | 0.022 | -0.004 | 19.142 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 84 | ALA | 0 | 0.021 | 0.011 | 18.974 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 85 | GLN | 0 | 0.042 | 0.039 | 20.502 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 86 | ALA | 0 | 0.020 | 0.006 | 22.197 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 87 | LEU | 0 | -0.007 | -0.008 | 23.591 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 88 | VAL | 0 | 0.007 | 0.010 | 22.790 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 89 | CYS | 0 | -0.040 | 0.003 | 25.806 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 90 | ARG | 1 | 0.846 | 0.913 | 28.250 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 91 | HIS | 1 | 0.756 | 0.862 | 27.962 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 92 | LEU | 0 | -0.047 | -0.017 | 26.220 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 93 | GLY | 0 | 0.014 | 0.013 | 29.552 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 94 | ARG | 1 | 0.905 | 0.925 | 25.808 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 95 | ASP | -1 | -0.856 | -0.926 | 28.635 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 96 | TRP | 0 | -0.095 | -0.029 | 23.294 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 97 | ARG | 1 | 0.872 | 0.928 | 26.160 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 98 | TRP | 0 | -0.062 | -0.021 | 20.809 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 99 | THR | 0 | -0.020 | -0.019 | 25.058 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 100 | GLN | 0 | 0.054 | 0.024 | 22.519 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 101 | ARG | 1 | 0.935 | 0.951 | 25.914 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 102 | LYS | 1 | 0.972 | 1.003 | 28.722 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 103 | ARG | 1 | 0.936 | 0.973 | 29.229 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 104 | GLN | 0 | 0.050 | 0.036 | 26.158 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 105 | PRO | 0 | 0.020 | 0.000 | 29.401 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 106 | ASP | -1 | -0.780 | -0.902 | 29.714 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 107 | SER | 0 | -0.038 | -0.034 | 29.846 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 108 | TYR | 0 | -0.029 | -0.042 | 22.103 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 109 | PHE | 0 | 0.066 | 0.028 | 25.115 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 110 | SER | 0 | -0.007 | 0.009 | 25.329 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 111 | VAL | 0 | -0.024 | -0.016 | 22.763 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 112 | LEU | 0 | 0.000 | 0.010 | 18.770 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 113 | ASN | 0 | 0.053 | 0.012 | 21.005 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 114 | ALA | 0 | -0.040 | -0.002 | 22.580 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 115 | PHE | 0 | -0.022 | -0.018 | 17.507 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 116 | ILE | 0 | 0.016 | 0.034 | 17.302 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 117 | ASP | -1 | -0.814 | -0.918 | 14.319 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 118 | ARG | 1 | 0.974 | 0.958 | 17.405 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 119 | LYS | 1 | 0.935 | 0.962 | 20.886 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 120 | ASP | -1 | -0.899 | -0.937 | 23.042 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 121 | SER | 0 | -0.001 | 0.023 | 21.572 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 122 | TYR | 0 | -0.009 | -0.019 | 22.963 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 123 | TYR | 0 | -0.014 | -0.028 | 20.276 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 124 | SER | 0 | 0.040 | 0.040 | 18.260 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 125 | ILE | 0 | 0.000 | -0.005 | 12.372 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 126 | HIS | 0 | -0.071 | -0.057 | 16.094 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 127 | GLN | 0 | -0.019 | -0.020 | 19.016 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 128 | ILE | 0 | 0.002 | 0.004 | 16.701 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 129 | ALA | 0 | -0.013 | -0.009 | 16.533 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 130 | GLN | 0 | 0.000 | -0.012 | 18.381 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 131 | MET | 0 | -0.013 | 0.004 | 22.016 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 132 | GLY | 0 | 0.002 | -0.015 | 20.643 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 133 | VAL | 0 | 0.013 | 0.020 | 21.511 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 134 | GLY | 0 | -0.043 | -0.014 | 23.546 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 135 | GLU | -1 | -0.930 | -0.974 | 22.997 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 136 | GLY | 0 | -0.035 | -0.007 | 24.778 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 137 | LYS | 1 | 0.843 | 0.934 | 19.045 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 138 | SER | 0 | 0.027 | 0.009 | 19.687 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 139 | ILE | 0 | 0.045 | 0.020 | 16.225 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 140 | GLY | 0 | -0.004 | -0.005 | 13.622 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 141 | GLN | 0 | -0.014 | -0.012 | 14.008 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 142 | TRP | 0 | 0.020 | 0.017 | 11.141 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 143 | TYR | 0 | 0.000 | 0.004 | 14.616 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 144 | GLY | 0 | 0.054 | 0.031 | 15.462 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 145 | PRO | 0 | 0.060 | 0.002 | 17.540 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 146 | ASN | 0 | 0.081 | 0.029 | 18.992 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 147 | THR | 0 | 0.018 | 0.021 | 19.707 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 148 | VAL | 0 | -0.005 | 0.011 | 16.462 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 149 | ALA | 0 | 0.018 | 0.007 | 19.288 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 150 | GLN | 0 | 0.013 | -0.007 | 22.309 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 151 | VAL | 0 | -0.026 | -0.003 | 20.536 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 152 | LEU | 0 | -0.007 | -0.006 | 19.421 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 153 | LYS | 1 | 0.907 | 0.966 | 23.056 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 154 | LYS | 1 | 0.896 | 0.944 | 26.302 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 155 | LEU | 0 | -0.029 | -0.013 | 21.385 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 156 | ALA | 0 | 0.012 | 0.007 | 25.824 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 157 | VAL | 0 | -0.047 | -0.005 | 27.606 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 158 | PHE | 0 | -0.012 | -0.009 | 28.561 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 159 | ASP | -1 | -0.783 | -0.850 | 27.699 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 160 | THR | 0 | 0.011 | -0.011 | 30.031 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 161 | TRP | 0 | -0.010 | 0.016 | 27.403 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 162 | SER | 0 | -0.065 | -0.056 | 28.371 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 163 | SER | 0 | -0.038 | -0.015 | 31.141 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 164 | LEU | 0 | 0.023 | 0.011 | 27.291 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 165 | ALA | 0 | 0.000 | 0.013 | 31.427 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 166 | VAL | 0 | 0.003 | 0.001 | 26.207 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 167 | HIS | 0 | 0.026 | 0.002 | 29.489 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 168 | ILE | 0 | -0.018 | -0.009 | 26.034 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 169 | ALA | 0 | -0.025 | -0.002 | 28.725 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 170 | MET | 0 | -0.025 | -0.017 | 27.449 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 171 | ASP | -1 | -0.822 | -0.921 | 30.920 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 172 | ASN | 0 | 0.002 | 0.019 | 29.985 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 173 | THR | 0 | 0.054 | 0.038 | 32.321 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 174 | VAL | 0 | -0.069 | -0.035 | 32.484 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 175 | VAL | 0 | 0.021 | 0.022 | 35.120 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 176 | MET | 0 | -0.017 | -0.017 | 38.308 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 177 | GLU | -1 | -0.929 | -0.964 | 39.856 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 178 | GLU | -1 | -0.964 | -0.988 | 37.084 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 179 | ILE | 0 | -0.022 | 0.004 | 34.173 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 180 | ARG | 1 | 0.828 | 0.880 | 37.427 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 181 | ARG | 1 | 0.933 | 0.971 | 38.204 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 182 | LEU | 0 | -0.083 | -0.029 | 32.960 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 183 | CYS | 0 | -0.033 | -0.013 | 35.838 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 184 | ARG | 1 | 0.804 | 0.875 | 37.966 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 185 | THR | 0 | -0.040 | -0.029 | 39.949 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 186 | SER | 0 | -0.034 | -0.014 | 42.466 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 187 | VAL | 0 | 0.000 | -0.009 | 45.963 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 188 | PRO | 0 | 0.006 | 0.002 | 46.045 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 189 | CYS | 0 | -0.039 | -0.022 | 48.187 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 190 | ALA | 0 | 0.021 | 0.018 | 50.881 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 191 | NME | 0 | 0.017 | 0.018 | 51.268 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 215 | ACE | 0 | 0.024 | 0.001 | 43.191 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 216 | PRO | 0 | -0.050 | -0.025 | 39.370 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 217 | SER | 0 | 0.044 | 0.005 | 38.858 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 218 | PRO | 0 | 0.014 | 0.024 | 41.367 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 219 | TRP | 0 | 0.032 | 0.023 | 35.862 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 220 | ARG | 1 | 0.880 | 0.953 | 33.465 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 221 | PRO | 0 | -0.047 | -0.016 | 32.190 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 222 | LEU | 0 | 0.016 | 0.001 | 31.462 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 223 | VAL | 0 | -0.040 | -0.019 | 25.129 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 224 | LEU | 0 | -0.007 | 0.006 | 28.387 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 225 | LEU | 0 | -0.022 | -0.024 | 22.745 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 226 | ILE | 0 | 0.047 | 0.021 | 25.727 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 227 | PRO | 0 | -0.056 | -0.028 | 23.965 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 228 | LEU | 0 | 0.005 | 0.001 | 23.981 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 229 | ARG | 1 | 0.850 | 0.908 | 21.759 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 230 | LEU | 0 | -0.021 | -0.015 | 24.258 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 231 | GLY | 0 | 0.120 | 0.054 | 26.005 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 232 | LEU | 0 | 0.027 | 0.025 | 25.642 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 233 | THR | 0 | -0.041 | -0.035 | 22.660 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 234 | ASP | -1 | -0.838 | -0.907 | 21.680 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 235 | ILE | 0 | -0.084 | -0.030 | 23.303 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 236 | ASN | 0 | 0.053 | 0.017 | 24.877 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 237 | GLU | -1 | -0.867 | -0.963 | 27.858 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 238 | ALA | 0 | -0.010 | 0.009 | 29.640 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 239 | TYR | 0 | -0.014 | -0.024 | 28.074 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 240 | VAL | 0 | 0.008 | 0.024 | 26.311 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 241 | GLU | -1 | -0.849 | -0.933 | 28.199 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 242 | THR | 0 | -0.073 | -0.094 | 30.393 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 243 | LEU | 0 | -0.008 | -0.008 | 22.621 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 244 | LYS | 1 | 0.877 | 0.935 | 26.366 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 245 | HIS | 0 | 0.021 | -0.011 | 27.489 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 246 | CYS | 0 | -0.024 | 0.017 | 26.524 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 247 | PHE | 0 | -0.032 | 0.046 | 21.102 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 248 | MET | 0 | -0.028 | 0.020 | 26.329 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 249 | MET | 0 | -0.002 | 0.019 | 29.528 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 250 | PRO | 0 | 0.044 | 0.035 | 29.823 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 251 | GLN | 0 | -0.027 | -0.029 | 30.354 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 252 | SER | 0 | -0.052 | -0.084 | 25.857 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 253 | LEU | 0 | -0.066 | -0.031 | 22.939 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 254 | GLY | 0 | 0.051 | 0.046 | 21.033 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 255 | VAL | 0 | 0.009 | 0.007 | 19.075 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 256 | ILE | 0 | -0.044 | -0.008 | 15.993 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 257 | GLY | 0 | 0.052 | 0.011 | 15.183 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 258 | GLY | 0 | 0.039 | 0.021 | 13.179 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 259 | LYS | 1 | 0.927 | 0.980 | 12.603 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 260 | PRO | 0 | 0.047 | -0.007 | 11.693 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 261 | ASN | 0 | -0.087 | -0.060 | 7.330 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 262 | SER | 0 | 0.042 | 0.026 | 6.926 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 263 | ALA | 0 | -0.059 | -0.024 | 8.732 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 264 | HIS | 1 | 0.893 | 0.931 | 8.949 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 265 | TYR | 0 | -0.014 | -0.037 | 11.959 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 266 | PHE | 0 | 0.046 | 0.007 | 14.731 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 267 | ILE | 0 | -0.005 | -0.015 | 17.330 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 268 | GLY | 0 | 0.037 | -0.007 | 19.723 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 269 | TYR | 0 | -0.055 | -0.026 | 21.145 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 270 | VAL | 0 | 0.026 | 0.011 | 22.779 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 271 | GLY | 0 | 0.065 | 0.057 | 24.531 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 272 | GLU | -1 | -0.845 | -0.917 | 25.474 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 273 | GLU | -1 | -0.862 | -0.919 | 20.466 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 274 | LEU | 0 | -0.013 | -0.009 | 18.477 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 275 | ILE | 0 | 0.022 | 0.007 | 17.916 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 276 | TYR | 0 | -0.053 | -0.044 | 10.461 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 277 | LEU | 0 | -0.011 | -0.001 | 12.900 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 278 | ASP | -1 | -0.786 | -0.902 | 6.529 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 279 | PRO | 0 | 0.027 | 0.021 | 7.096 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 280 | HIS | 0 | -0.015 | -0.021 | 2.489 | 0.402 | 0.659 | 0.544 | -0.328 | -0.473 | -0.001 |
250 | A | 281 | THR | 0 | 0.006 | -0.021 | 3.057 | -0.522 | 0.197 | 0.701 | -0.990 | -0.430 | -0.007 |
251 | A | 282 | THR | 0 | 0.000 | -0.019 | 4.143 | 0.191 | 0.282 | 0.000 | -0.010 | -0.081 | 0.000 |
252 | A | 283 | GLN | 0 | -0.038 | -0.023 | 5.966 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 284 | PRO | 0 | -0.034 | -0.034 | 9.512 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 285 | ALA | 0 | 0.016 | 0.013 | 12.720 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 286 | VAL | 0 | 0.016 | 0.019 | 14.984 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 287 | GLU | -1 | -0.942 | -0.977 | 17.957 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 288 | PRO | 0 | -0.072 | -0.046 | 21.189 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 289 | THR | 0 | 0.001 | 0.006 | 23.311 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 290 | ASP | -1 | -0.885 | -0.901 | 26.232 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 291 | GLY | 0 | -0.052 | -0.033 | 29.470 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 292 | CYS | 0 | -0.079 | -0.049 | 29.544 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 293 | PHE | 0 | -0.012 | -0.014 | 25.265 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 294 | ILE | 0 | 0.037 | 0.020 | 21.390 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 295 | PRO | 0 | -0.003 | 0.006 | 20.773 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 296 | ASP | -1 | -0.737 | -0.846 | 19.590 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 297 | GLU | -1 | -0.899 | -0.957 | 16.880 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 298 | SER | 0 | -0.005 | 0.005 | 13.391 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 299 | PHE | 0 | -0.034 | -0.013 | 13.654 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 300 | HIS | 1 | 0.843 | 0.907 | 15.873 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 301 | CYS | 0 | -0.031 | 0.000 | 13.312 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 302 | GLN | 0 | 0.053 | 0.000 | 14.883 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 303 | HIS | 1 | 0.828 | 0.924 | 10.852 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 304 | PRO | 0 | 0.073 | 0.029 | 14.944 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 305 | PRO | 0 | 0.012 | 0.017 | 15.152 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 306 | CYS | 0 | 0.002 | 0.011 | 10.730 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 307 | ARG | 1 | 0.900 | 0.951 | 14.435 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 308 | MET | 0 | -0.053 | -0.001 | 15.112 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 309 | SER | 0 | 0.083 | 0.046 | 17.245 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 310 | ILE | 0 | -0.016 | -0.015 | 19.667 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 311 | ALA | 0 | 0.045 | 0.018 | 21.758 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 312 | GLU | -1 | -0.913 | -0.959 | 17.087 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 313 | LEU | 0 | -0.129 | -0.056 | 17.202 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 314 | ASP | -1 | -0.921 | -0.980 | 16.452 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 315 | PRO | 0 | 0.037 | 0.041 | 18.408 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 316 | SER | 0 | -0.052 | -0.008 | 19.423 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 317 | ILE | 0 | -0.014 | -0.013 | 18.811 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 318 | ALA | 0 | -0.005 | -0.011 | 20.209 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 319 | VAL | 0 | 0.022 | 0.024 | 21.175 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 320 | GLY | 0 | 0.017 | 0.001 | 23.577 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 321 | PHE | 0 | 0.023 | -0.001 | 24.744 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 322 | PHE | 0 | -0.024 | -0.026 | 27.446 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 323 | CYS | 0 | -0.010 | 0.011 | 29.189 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 324 | LYS | 1 | 0.944 | 0.987 | 32.989 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 325 | THR | 0 | 0.008 | -0.008 | 34.136 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 326 | GLU | -1 | -0.731 | -0.838 | 37.481 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 327 | ASP | -1 | -0.882 | -0.939 | 39.885 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 328 | ASP | -1 | -0.884 | -0.939 | 35.050 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 329 | PHE | 0 | 0.003 | -0.018 | 35.192 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 330 | ASN | 0 | 0.019 | 0.000 | 36.953 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 331 | ASP | -1 | -0.840 | -0.916 | 37.121 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 332 | TRP | 0 | 0.021 | 0.003 | 31.051 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 333 | CYS | 0 | -0.051 | -0.030 | 35.796 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 334 | GLN | 0 | -0.071 | -0.040 | 38.109 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 335 | GLN | 0 | -0.006 | -0.020 | 35.252 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 336 | VAL | 0 | 0.013 | 0.020 | 33.742 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 337 | LYS | 1 | 0.932 | 0.967 | 36.265 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 338 | LYS | 1 | 0.947 | 0.975 | 38.579 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 339 | LEU | 0 | 0.041 | 0.013 | 32.484 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 340 | SER | 0 | -0.070 | -0.015 | 37.067 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 341 | LEU | 0 | -0.059 | -0.036 | 39.222 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 342 | LEU | 0 | -0.024 | -0.019 | 38.041 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 343 | GLY | 0 | -0.017 | 0.002 | 39.165 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 344 | GLY | 0 | 0.086 | 0.005 | 35.473 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 345 | ALA | 0 | -0.029 | -0.002 | 34.249 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 346 | LEU | 0 | 0.000 | 0.030 | 32.939 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 347 | PRO | 0 | 0.038 | 0.075 | 33.365 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 348 | MET | 0 | 0.010 | -0.002 | 26.543 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 349 | PHE | 0 | -0.034 | -0.021 | 29.564 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 350 | GLU | -1 | -0.881 | -0.935 | 32.941 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 351 | LEU | 0 | -0.060 | -0.025 | 36.112 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 352 | VAL | 0 | 0.037 | 0.015 | 38.047 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 353 | GLU | -1 | -0.794 | -0.882 | 40.735 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 354 | GLN | 0 | 0.001 | -0.013 | 42.894 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 355 | GLN | 0 | 0.103 | 0.042 | 38.879 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 356 | PRO | 0 | -0.003 | 0.004 | 43.044 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 357 | SER | 0 | -0.022 | -0.014 | 41.440 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 358 | HIS | 0 | -0.044 | -0.023 | 43.404 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 359 | LEU | 0 | -0.016 | -0.003 | 42.133 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 360 | ALA | 0 | 0.021 | 0.002 | 38.908 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 361 | CYS | 0 | -0.025 | 0.024 | 34.262 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 362 | PRO | 0 | -0.098 | -0.053 | 30.852 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 363 | ASP | -1 | -0.901 | -0.960 | 29.605 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 364 | VAL | 0 | 0.063 | 0.010 | 30.928 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 365 | LEU | 0 | -0.074 | -0.030 | 25.344 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 366 | ASN | 0 | -0.054 | -0.035 | 29.756 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 367 | LEU | 0 | -0.019 | -0.006 | 27.907 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 368 | SER | 0 | -0.044 | -0.015 | 31.445 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 369 | LEU | 0 | -0.021 | -0.011 | 31.578 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 370 | ASP | -1 | -0.836 | -0.911 | 33.280 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 371 | SER | 0 | -0.078 | -0.014 | 35.330 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 372 | SER | 0 | -0.048 | -0.051 | 34.526 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 373 | ASP | -1 | -0.862 | -0.917 | 30.931 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 374 | NME | 0 | -0.072 | -0.054 | 31.160 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |