FMODB ID: PJG9X
Calculation Name: 1M7Q-A-Xray12
Preferred Name: MAP kinase p38 alpha
Target Type: SINGLE PROTEIN
Ligand Name: 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2(1h)-one
ligand 3-letter code: DQO
PDB ID: 1M7Q
Chain ID: A
ChEMBL ID: CHEMBL260
UniProt ID: Q16539
Base Structure: X-ray
Registration Date: 2017-08-22
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Homology modeling |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20160629 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 347 |
LigandCharge | DQO=1 |
Software | MIZUHO/ABINIT-MP 4.0(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5774452.869037 |
---|---|
FMO2-HF: Nuclear repulsion | 5633166.299959 |
FMO2-HF: Total energy | -141286.569079 |
FMO2-MP2: Total energy | -141696.929017 |
3D Structure
Ligand structure
DQO
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. |
-240.335 | -232.034 | 95.082 | -32.982 | -70.398 | 0.066 |
Interactive mode: IFIE and PIEDA for fragment #347(A:501:DQO)
Summations of interaction energy for
fragment #347(A:501:DQO)
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. |
-240.335 | -232.034 | 95.082 | -32.982 | -70.398 | -0.066 |
Interaction energy analysis for fragmet #347(A:501:DQO)
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | A | 6 | PRO | 1 | 0.846 | 0.899 | 16.393 | 11.601 | 11.601 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 7 | THR | 0 | 0.052 | 0.057 | 18.963 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 8 | PHE | 0 | 0.056 | 0.012 | 13.714 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 9 | TYR | 0 | -0.017 | -0.017 | 15.079 | 0.568 | 0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 10 | ARG | 1 | 0.913 | 0.953 | 16.587 | 11.801 | 11.801 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 11 | GLN | 0 | 0.037 | 0.011 | 15.212 | 0.497 | 0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 12 | GLU | -1 | -0.987 | -0.981 | 16.346 | -14.530 | -14.530 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 13 | LEU | 0 | 0.020 | -0.002 | 11.631 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 14 | ASN | 0 | 0.073 | 0.029 | 9.021 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 15 | LYS | 1 | 0.923 | 0.955 | 12.963 | 14.500 | 14.500 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 16 | THR | 0 | 0.017 | 0.023 | 12.688 | 0.837 | 0.837 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 17 | ILE | 0 | 0.012 | -0.005 | 15.308 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 18 | TRP | 0 | -0.052 | -0.030 | 6.983 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 19 | GLU | -1 | -0.890 | -0.961 | 13.266 | -12.103 | -12.103 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 20 | VAL | 0 | -0.005 | 0.001 | 10.525 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 21 | PRO | 0 | -0.027 | -0.009 | 11.818 | 0.821 | 0.821 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 22 | GLU | -1 | -0.853 | -0.941 | 14.360 | -11.100 | -11.100 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 23 | ARG | 1 | 0.815 | 0.896 | 12.982 | 14.591 | 14.591 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 24 | TYR | 0 | -0.050 | -0.036 | 10.034 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 25 | GLN | 0 | 0.016 | 0.019 | 12.938 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 26 | ASN | 0 | -0.023 | -0.015 | 13.521 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 27 | LEU | 0 | 0.004 | 0.003 | 9.428 | -0.589 | -0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 28 | SER | 0 | 0.008 | 0.002 | 9.062 | 0.699 | 0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 29 | PRO | 0 | -0.017 | -0.016 | 7.970 | -0.966 | -0.966 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 30 | VAL | 0 | -0.015 | -0.014 | 3.457 | 0.260 | 0.862 | 0.169 | -0.102 | -0.668 | 0.000 |
26 | A | 31 | GLY | 0 | 0.056 | 0.032 | 4.960 | -3.579 | -3.374 | 0.000 | -0.012 | -0.192 | 0.000 |
27 | A | 32 | SER | 0 | -0.064 | -0.047 | 5.968 | 3.076 | 3.076 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 33 | GLY | 0 | 0.045 | 0.016 | 4.848 | -5.501 | -5.438 | -0.001 | -0.006 | -0.056 | 0.000 |
29 | A | 34 | ALA | 0 | 0.017 | 0.012 | 6.089 | 2.563 | 2.563 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 35 | TYR | 0 | -0.033 | -0.012 | 2.455 | -5.692 | -4.563 | 4.216 | -1.224 | -4.120 | -0.013 |
31 | A | 36 | GLY | 0 | 0.023 | 0.010 | 6.147 | 2.288 | 2.288 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 37 | SER | 0 | -0.074 | -0.027 | 6.825 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 38 | VAL | 0 | 0.001 | 0.005 | 2.723 | -3.242 | 0.016 | 0.489 | -1.142 | -2.605 | 0.009 |
34 | A | 39 | CYS | 0 | -0.040 | 0.009 | 5.221 | 0.994 | 0.994 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 40 | ALA | 0 | 0.026 | 0.042 | 5.429 | -0.263 | -0.112 | -0.001 | -0.011 | -0.139 | 0.000 |
36 | A | 41 | ALA | 0 | 0.014 | -0.007 | 6.606 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 42 | PHE | 0 | -0.036 | -0.011 | 9.562 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 43 | ASP | -1 | -0.711 | -0.791 | 11.094 | -14.395 | -14.395 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 44 | THR | 0 | -0.029 | -0.026 | 12.836 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 45 | LYS | 1 | 0.901 | 0.958 | 15.170 | 12.302 | 12.302 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 46 | THR | 0 | -0.002 | -0.045 | 12.459 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 47 | GLY | 0 | -0.006 | 0.012 | 14.612 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 48 | LEU | 0 | 0.017 | 0.009 | 9.137 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 49 | ARG | 1 | 0.926 | 0.974 | 7.984 | 15.223 | 15.223 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 50 | VAL | 0 | 0.019 | -0.005 | 5.518 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 51 | ALA | 0 | -0.009 | -0.004 | 2.084 | -0.578 | 0.434 | 3.726 | -1.605 | -3.132 | 0.001 |
47 | A | 52 | VAL | 0 | -0.006 | -0.013 | 3.407 | -4.148 | -2.692 | 0.068 | -0.525 | -0.999 | -0.002 |
48 | A | 53 | LYS | 1 | 0.897 | 0.950 | 2.605 | 43.755 | 47.958 | 2.074 | -1.858 | -4.419 | 0.014 |
49 | A | 54 | LYS | 1 | 0.869 | 0.961 | 3.982 | 19.574 | 19.796 | 0.003 | -0.022 | -0.202 | 0.000 |
50 | A | 55 | LEU | 0 | -0.006 | -0.012 | 6.515 | -2.152 | -2.152 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 56 | SER | 0 | 0.030 | 0.011 | 9.203 | 1.401 | 1.401 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 57 | ARG | 1 | 0.920 | 0.960 | 12.105 | 17.463 | 17.463 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 58 | PRO | 0 | 0.033 | 0.025 | 11.756 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 59 | PHE | 0 | 0.061 | 0.007 | 13.663 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 60 | GLN | 0 | -0.016 | 0.001 | 14.831 | 1.637 | 1.637 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 61 | SER | 0 | 0.029 | 0.001 | 17.920 | 0.720 | 0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 62 | ILE | 0 | 0.094 | 0.041 | 19.284 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 63 | ILE | 0 | 0.021 | 0.019 | 16.399 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 64 | HIS | 0 | -0.020 | -0.005 | 13.352 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 65 | ALA | 0 | 0.025 | 0.018 | 14.681 | -0.857 | -0.857 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 66 | LYS | 1 | 0.856 | 0.936 | 15.110 | 14.743 | 14.743 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 67 | ARG | 1 | 0.801 | 0.893 | 8.226 | 28.665 | 28.665 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 68 | THR | 0 | -0.022 | -0.025 | 9.895 | -2.047 | -2.047 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 69 | TYR | 0 | 0.036 | 0.043 | 10.080 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 70 | ARG | 1 | 0.793 | 0.856 | 11.262 | 19.926 | 19.926 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 71 | GLU | -1 | -0.872 | -0.940 | 4.672 | -37.740 | -37.522 | -0.001 | -0.006 | -0.211 | 0.000 |
67 | A | 72 | LEU | 0 | 0.001 | 0.002 | 7.107 | -0.688 | -0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 73 | ARG | 1 | 0.884 | 0.942 | 8.152 | 15.941 | 15.941 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 74 | LEU | 0 | -0.003 | -0.001 | 7.978 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 75 | LEU | 0 | -0.018 | -0.020 | 2.517 | -1.779 | -0.272 | 0.775 | -0.630 | -1.651 | 0.000 |
71 | A | 76 | LYS | 1 | 0.783 | 0.874 | 6.339 | 16.055 | 16.055 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 77 | HIS | 0 | -0.040 | -0.016 | 9.297 | 0.709 | 0.709 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 78 | MET | 0 | -0.069 | -0.018 | 7.828 | 1.364 | 1.364 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 79 | LYS | 1 | 0.928 | 0.969 | 9.674 | 15.079 | 15.079 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 80 | HIS | 0 | 0.076 | 0.040 | 11.300 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 81 | GLU | -1 | -0.833 | -0.917 | 11.500 | -15.825 | -15.825 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 82 | ASN | 0 | -0.008 | -0.004 | 11.066 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 83 | VAL | 0 | -0.028 | -0.007 | 7.988 | -1.966 | -1.966 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | ILE | 0 | -0.066 | -0.022 | 2.522 | -1.483 | 0.321 | 0.592 | -0.454 | -1.943 | -0.002 |
80 | A | 85 | GLY | 0 | 0.066 | 0.043 | 5.758 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 86 | LEU | 0 | -0.049 | -0.020 | 3.595 | -3.161 | -2.687 | 0.010 | -0.082 | -0.402 | 0.000 |
82 | A | 87 | LEU | 0 | -0.021 | -0.014 | 5.924 | 1.576 | 1.576 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 88 | ASP | -1 | -0.830 | -0.921 | 6.564 | -14.555 | -14.555 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 89 | VAL | 0 | -0.008 | 0.013 | 6.245 | -1.836 | -1.836 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 90 | PHE | 0 | -0.024 | -0.008 | 7.891 | 1.179 | 1.179 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 91 | THR | 0 | 0.006 | -0.025 | 10.530 | -0.667 | -0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 92 | PRO | 0 | -0.017 | -0.009 | 13.277 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 93 | ALA | 0 | -0.041 | 0.005 | 16.040 | 0.600 | 0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 94 | ARG | 1 | 0.911 | 0.936 | 18.399 | 10.316 | 10.316 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 95 | SER | 0 | 0.003 | 0.005 | 21.099 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 96 | LEU | 0 | 0.050 | 0.015 | 19.545 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 97 | GLU | -1 | -0.931 | -0.975 | 20.912 | -10.556 | -10.556 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 98 | GLU | -1 | -0.878 | -0.927 | 20.920 | -11.125 | -11.125 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 99 | PHE | 0 | -0.060 | -0.016 | 12.999 | -0.660 | -0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | ASN | 0 | -0.039 | -0.044 | 16.440 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | ASP | -1 | -0.885 | -0.928 | 12.640 | -17.315 | -17.315 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | VAL | 0 | 0.023 | 0.004 | 7.810 | 0.708 | 0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | TYR | 0 | 0.021 | 0.015 | 6.767 | -1.578 | -1.578 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | LEU | 0 | 0.007 | 0.002 | 2.573 | -0.308 | 1.047 | 1.254 | -0.863 | -1.747 | 0.007 |
100 | A | 105 | VAL | 0 | 0.010 | 0.008 | 2.724 | -7.030 | -4.738 | 0.402 | -1.193 | -1.502 | -0.016 |
101 | A | 106 | THR | 0 | -0.005 | -0.016 | 2.451 | -2.840 | -1.249 | 5.594 | -1.512 | -5.673 | -0.001 |
102 | A | 107 | HIS | 0 | 0.117 | 0.047 | 4.275 | -0.428 | 0.290 | 0.000 | -0.246 | -0.472 | -0.001 |
103 | A | 108 | LEU | 0 | -0.064 | -0.019 | 1.882 | -23.499 | -20.992 | 8.618 | -5.126 | -6.000 | -0.041 |
104 | A | 109 | MET | 0 | -0.012 | -0.019 | 1.601 | 3.323 | -19.020 | 38.640 | -10.323 | -5.973 | 0.049 |
105 | A | 110 | GLY | 0 | -0.001 | 0.001 | 2.068 | -8.773 | -10.347 | 3.636 | 1.077 | -3.138 | 0.021 |
106 | A | 111 | ALA | 0 | -0.007 | -0.013 | 2.291 | -9.765 | -7.918 | 4.843 | -2.163 | -4.527 | -0.010 |
107 | A | 112 | ASP | -1 | -0.868 | -0.926 | 2.489 | -43.085 | -43.302 | 2.619 | 1.566 | -3.968 | -0.015 |
108 | A | 113 | LEU | 0 | 0.048 | 0.017 | 3.270 | 3.754 | 3.811 | 0.055 | 0.164 | -0.276 | 0.000 |
109 | A | 114 | ASN | 0 | -0.016 | -0.009 | 6.328 | 4.640 | 4.640 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 115 | ASN | 0 | -0.132 | -0.065 | 3.952 | -0.128 | 0.190 | 0.001 | -0.051 | -0.268 | 0.000 |
111 | A | 116 | ILE | 0 | 0.082 | 0.034 | 6.403 | 1.926 | 1.926 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 117 | VAL | 0 | 0.005 | 0.011 | 9.244 | 1.525 | 1.525 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 118 | LYS | 1 | 0.934 | 0.974 | 8.985 | 22.851 | 22.851 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 119 | CYS | 0 | -0.086 | -0.032 | 11.230 | 0.817 | 0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 120 | GLN | 0 | 0.022 | 0.000 | 12.706 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 121 | LYS | 1 | 0.926 | 0.981 | 15.311 | 12.768 | 12.768 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 122 | LEU | 0 | 0.028 | 0.003 | 13.384 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 123 | THR | 0 | -0.010 | -0.026 | 17.585 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 124 | ASP | -1 | -0.758 | -0.891 | 19.862 | -11.995 | -11.995 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 125 | ASP | -1 | -0.795 | -0.897 | 21.606 | -11.183 | -11.183 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 126 | HIS | 0 | -0.011 | 0.037 | 16.307 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 127 | VAL | 0 | -0.018 | -0.017 | 16.763 | -0.726 | -0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 128 | GLN | 0 | -0.004 | 0.003 | 17.624 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 129 | PHE | 0 | 0.057 | 0.022 | 14.645 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 130 | LEU | 0 | 0.003 | 0.001 | 11.105 | -0.655 | -0.655 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 131 | ILE | 0 | -0.005 | -0.013 | 13.679 | -0.989 | -0.989 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 132 | TYR | 0 | -0.003 | -0.013 | 15.884 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 133 | GLN | 0 | 0.029 | 0.029 | 12.771 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 134 | ILE | 0 | -0.042 | -0.009 | 11.415 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 135 | LEU | 0 | -0.009 | -0.009 | 13.489 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 136 | ARG | 1 | 0.845 | 0.921 | 16.302 | 14.411 | 14.411 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 137 | GLY | 0 | 0.020 | 0.010 | 13.654 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 138 | LEU | 0 | -0.047 | -0.044 | 13.884 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 139 | LYS | 1 | 0.867 | 0.941 | 15.837 | 12.910 | 12.910 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 140 | TYR | 0 | 0.003 | 0.012 | 12.179 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 141 | ILE | 0 | -0.008 | -0.007 | 11.197 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 142 | HIS | 0 | -0.079 | -0.073 | 14.500 | 1.096 | 1.096 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 143 | SER | 0 | -0.072 | -0.007 | 17.888 | 0.682 | 0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 144 | ALA | 0 | 0.006 | 0.005 | 15.877 | 0.601 | 0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 145 | ASP | -1 | -0.936 | -0.977 | 17.418 | -13.602 | -13.602 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 146 | ILE | 0 | -0.075 | -0.011 | 11.940 | -0.588 | -0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 147 | ILE | 0 | -0.011 | -0.025 | 15.263 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 148 | HIS | 0 | -0.016 | -0.022 | 7.654 | 2.314 | 2.314 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 149 | ARG | 1 | 0.809 | 0.880 | 11.378 | 18.509 | 18.509 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 150 | ASP | -1 | -0.924 | -0.972 | 7.775 | -33.885 | -33.885 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 151 | LEU | 0 | 0.045 | 0.044 | 8.316 | -3.632 | -3.632 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 152 | LYS | 1 | 0.949 | 0.974 | 6.141 | 42.798 | 42.798 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 153 | PRO | 0 | 0.075 | 0.028 | 8.372 | -2.339 | -2.339 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 154 | SER | 0 | 0.002 | -0.010 | 4.740 | 1.984 | 2.147 | -0.001 | -0.010 | -0.152 | 0.000 |
150 | A | 155 | ASN | 0 | -0.106 | -0.035 | 3.903 | -19.133 | -18.338 | 0.004 | -0.154 | -0.645 | -0.001 |
151 | A | 156 | LEU | 0 | -0.023 | -0.008 | 5.262 | 2.654 | 2.812 | -0.001 | -0.012 | -0.146 | 0.000 |
152 | A | 157 | ALA | 0 | 0.016 | 0.005 | 2.523 | 0.521 | -3.122 | 7.851 | -1.435 | -2.773 | 0.000 |
153 | A | 158 | VAL | 0 | -0.022 | -0.001 | 3.763 | 2.404 | 1.705 | 0.076 | 0.971 | -0.348 | -0.001 |
154 | A | 159 | ASN | 0 | -0.043 | -0.037 | 6.359 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 160 | GLU | -1 | -0.964 | -0.988 | 8.264 | -13.317 | -13.317 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 161 | ASP | -1 | -0.854 | -0.912 | 11.515 | -13.456 | -13.456 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 162 | CYS | 0 | -0.132 | -0.089 | 11.414 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 163 | GLU | -1 | -0.833 | -0.882 | 10.401 | -15.726 | -15.726 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 164 | LEU | 0 | -0.054 | -0.043 | 8.148 | -1.240 | -1.240 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 165 | LYS | 1 | 0.892 | 0.939 | 6.566 | 21.975 | 21.975 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 166 | ILE | 0 | -0.033 | -0.025 | 6.211 | -3.103 | -3.103 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 167 | LEU | 0 | -0.030 | -0.030 | 2.551 | -5.607 | -2.501 | 4.199 | -1.187 | -6.118 | 0.002 |
163 | A | 168 | ASP | -1 | -0.850 | -0.944 | 2.287 | -99.921 | -95.065 | 5.137 | -4.711 | -5.282 | -0.066 |
164 | A | 169 | PHE | 0 | 0.098 | 0.054 | 5.016 | 5.111 | 5.305 | -0.001 | -0.014 | -0.180 | 0.000 |
165 | A | 170 | GLY | 0 | -0.027 | -0.026 | 6.667 | -0.733 | -0.733 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 171 | LEU | 0 | -0.049 | -0.010 | 3.041 | 0.956 | 1.472 | 0.037 | -0.081 | -0.471 | 0.000 |
167 | A | 172 | ALA | 0 | -0.047 | -0.040 | 7.802 | 2.925 | 2.925 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 173 | ARG | 1 | 0.930 | 0.971 | 9.078 | 22.129 | 22.129 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 174 | HIS | 0 | 0.018 | 0.020 | 7.160 | -2.245 | -2.245 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 175 | THR | 0 | -0.029 | -0.006 | 11.253 | 2.402 | 2.402 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 176 | ASP | -1 | -0.885 | -0.951 | 14.110 | -16.979 | -16.979 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 177 | ASP | -1 | -0.984 | -0.991 | 15.946 | -18.444 | -18.444 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 178 | GLU | -1 | -0.818 | -0.900 | 10.125 | -28.749 | -28.749 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 179 | MET | 0 | -0.070 | -0.021 | 12.915 | -1.047 | -1.047 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 180 | THR | 0 | 0.026 | 0.013 | 14.948 | 1.618 | 1.618 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 181 | GLY | 0 | 0.023 | 0.009 | 17.335 | -0.520 | -0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 182 | TYR | 0 | -0.020 | -0.007 | 18.626 | -0.588 | -0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 183 | VAL | 0 | 0.017 | 0.021 | 13.430 | -0.550 | -0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 184 | ALA | 0 | 0.060 | 0.010 | 11.205 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 185 | THR | 0 | -0.075 | -0.056 | 9.001 | -0.972 | -0.972 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 186 | ARG | 1 | 0.819 | 0.884 | 11.130 | 17.695 | 17.695 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 187 | TRP | 0 | -0.044 | 0.000 | 14.393 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 188 | TYR | 0 | -0.023 | -0.029 | 12.055 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 189 | ARG | 1 | 0.907 | 0.972 | 12.719 | 22.604 | 22.604 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 190 | ALA | 0 | 0.051 | 0.030 | 15.760 | 0.820 | 0.820 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 191 | PRO | 0 | 0.026 | 0.009 | 19.089 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 192 | GLU | -1 | -0.777 | -0.905 | 21.444 | -14.267 | -14.267 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 193 | ILE | 0 | 0.002 | -0.009 | 15.707 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 194 | MET | 0 | -0.097 | -0.008 | 18.622 | -0.746 | -0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 195 | LEU | 0 | -0.015 | -0.028 | 19.558 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 196 | ASN | 0 | -0.027 | -0.003 | 21.083 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 197 | TRP | 0 | 0.025 | 0.014 | 23.493 | 0.545 | 0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 198 | MET | 0 | 0.003 | -0.012 | 25.052 | 0.575 | 0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 199 | HIS | 0 | 0.004 | 0.009 | 24.088 | -0.862 | -0.862 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 200 | TYR | 0 | 0.007 | 0.030 | 18.046 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 201 | ASN | 0 | 0.095 | 0.052 | 21.974 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 202 | GLN | 0 | 0.120 | 0.028 | 18.968 | -0.721 | -0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 203 | THR | 0 | -0.004 | -0.004 | 18.962 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 204 | VAL | 0 | -0.051 | -0.025 | 16.403 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 205 | ASP | -1 | -0.697 | -0.839 | 14.339 | -21.687 | -21.687 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 206 | ILE | 0 | -0.022 | 0.000 | 16.219 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 207 | TRP | 0 | 0.000 | 0.008 | 17.715 | 0.648 | 0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 208 | SER | 0 | -0.004 | -0.018 | 13.509 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 209 | VAL | 0 | -0.002 | -0.003 | 15.218 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 210 | GLY | 0 | 0.047 | 0.016 | 16.595 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 211 | CYS | 0 | -0.084 | -0.040 | 16.256 | 0.458 | 0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 212 | ILE | 0 | 0.000 | 0.008 | 11.913 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 213 | MET | 0 | 0.015 | 0.021 | 15.663 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 214 | ALA | 0 | 0.011 | 0.002 | 17.930 | 0.573 | 0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 215 | GLU | -1 | -0.850 | -0.898 | 14.255 | -20.137 | -20.137 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 216 | LEU | 0 | -0.024 | -0.015 | 12.523 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 217 | LEU | 0 | -0.043 | -0.011 | 16.401 | 0.651 | 0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 218 | THR | 0 | -0.070 | -0.030 | 20.073 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 219 | GLY | 0 | -0.018 | -0.013 | 17.389 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 220 | ARG | 1 | 0.858 | 0.918 | 18.391 | 13.728 | 13.728 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 221 | THR | 0 | 0.035 | 0.029 | 16.494 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 222 | LEU | 0 | 0.020 | 0.018 | 18.643 | 0.751 | 0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 223 | PHE | 0 | 0.015 | -0.006 | 19.356 | 0.868 | 0.868 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 224 | PRO | 0 | 0.003 | 0.003 | 18.813 | -0.666 | -0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 225 | GLY | 0 | 0.016 | -0.002 | 19.873 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 226 | THR | 0 | -0.057 | -0.056 | 20.081 | -0.787 | -0.787 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 227 | ASP | -1 | -0.830 | -0.916 | 21.068 | -13.275 | -13.275 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 228 | HIS | 0 | 0.061 | 0.017 | 19.061 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 229 | ILE | 0 | -0.015 | 0.000 | 22.188 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 230 | ASP | -1 | -0.852 | -0.912 | 24.364 | -12.578 | -12.578 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 231 | GLN | 0 | 0.039 | -0.012 | 17.552 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 232 | LEU | 0 | -0.014 | 0.006 | 22.874 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 233 | LYS | 1 | 0.928 | 0.959 | 24.993 | 11.034 | 11.034 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 234 | LEU | 0 | -0.007 | 0.005 | 22.859 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 235 | ILE | 0 | 0.007 | 0.008 | 21.048 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 236 | LEU | 0 | -0.030 | -0.027 | 25.249 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 237 | ARG | 1 | 0.908 | 0.973 | 28.748 | 10.070 | 10.070 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 238 | LEU | 0 | 0.011 | 0.007 | 25.374 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 239 | VAL | 0 | -0.026 | -0.027 | 26.278 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 240 | GLY | 0 | 0.012 | 0.023 | 29.323 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 241 | THR | 0 | -0.023 | -0.012 | 30.975 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 242 | PRO | 0 | 0.012 | -0.004 | 30.303 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 243 | GLY | 0 | 0.056 | 0.042 | 32.775 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 244 | ALA | 0 | 0.011 | -0.018 | 35.364 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 245 | GLU | -1 | -0.940 | -0.988 | 35.529 | -8.855 | -8.855 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 246 | LEU | 0 | 0.054 | 0.034 | 28.751 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 247 | LEU | 0 | 0.043 | 0.017 | 32.294 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 248 | LYS | 1 | 0.908 | 0.958 | 33.941 | 8.269 | 8.269 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 249 | LYS | 1 | 0.794 | 0.879 | 30.869 | 10.230 | 10.230 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 250 | ILE | 0 | -0.053 | 0.005 | 29.173 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 251 | SER | 0 | 0.021 | 0.006 | 29.846 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 252 | SER | 0 | -0.012 | -0.014 | 27.507 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 253 | GLU | -1 | -0.906 | -0.947 | 30.756 | -8.618 | -8.618 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 254 | SER | 0 | 0.016 | 0.013 | 31.722 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 255 | ALA | 0 | 0.025 | 0.008 | 28.904 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 256 | ARG | 1 | 0.905 | 0.940 | 30.707 | 9.287 | 9.287 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 257 | ASN | 0 | -0.022 | -0.020 | 33.309 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 258 | TYR | 0 | 0.042 | 0.038 | 29.099 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 259 | ILE | 0 | 0.016 | 0.035 | 29.677 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 260 | GLN | 0 | -0.067 | -0.033 | 32.915 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 261 | SER | 0 | -0.089 | -0.061 | 34.686 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 262 | LEU | 0 | -0.046 | -0.015 | 30.835 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 263 | THR | 0 | -0.017 | -0.012 | 35.449 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 264 | GLN | 0 | 0.005 | -0.002 | 36.119 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 265 | MET | 0 | -0.008 | -0.013 | 33.500 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 266 | PRO | 0 | -0.018 | 0.015 | 35.174 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 267 | LYS | 1 | 0.900 | 0.958 | 30.780 | 9.822 | 9.822 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 268 | MET | 0 | -0.030 | -0.008 | 31.460 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 269 | ASN | 0 | 0.003 | -0.009 | 32.912 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 270 | PHE | 0 | 0.085 | 0.014 | 26.315 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 271 | ALA | 0 | 0.041 | 0.031 | 29.930 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 272 | ASN | 0 | -0.043 | -0.024 | 32.187 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 273 | VAL | 0 | -0.069 | -0.019 | 27.205 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 274 | PHE | 0 | -0.035 | -0.022 | 23.358 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 275 | ILE | 0 | 0.038 | 0.013 | 27.670 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 276 | GLY | 0 | -0.035 | -0.015 | 28.335 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 277 | ALA | 0 | -0.010 | 0.009 | 25.708 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 278 | ASN | 0 | 0.058 | 0.029 | 26.241 | 0.589 | 0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 279 | PRO | 0 | 0.024 | 0.002 | 27.888 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 280 | LEU | 0 | 0.014 | 0.001 | 28.044 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 281 | ALA | 0 | 0.026 | 0.015 | 23.969 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 282 | VAL | 0 | -0.028 | -0.022 | 25.524 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 283 | ASP | -1 | -0.805 | -0.887 | 27.779 | -10.174 | -10.174 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 284 | LEU | 0 | -0.002 | -0.005 | 21.906 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 285 | LEU | 0 | 0.015 | -0.018 | 21.573 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 286 | GLU | -1 | -0.899 | -0.953 | 24.928 | -10.171 | -10.171 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 287 | LYS | 1 | 0.859 | 0.940 | 27.094 | 10.284 | 10.284 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 288 | MET | 0 | 0.002 | 0.021 | 20.940 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 289 | LEU | 0 | -0.049 | -0.013 | 20.941 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 290 | VAL | 0 | -0.002 | 0.008 | 24.310 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 291 | LEU | 0 | 0.023 | 0.003 | 25.561 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 292 | ASP | -1 | -0.851 | -0.946 | 26.106 | -10.839 | -10.839 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 293 | SER | 0 | 0.006 | 0.000 | 23.864 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 294 | ASP | -1 | -0.820 | -0.885 | 25.702 | -10.981 | -10.981 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 295 | LYS | 1 | 0.781 | 0.894 | 28.608 | 9.802 | 9.802 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 296 | ARG | 1 | 0.713 | 0.877 | 21.435 | 13.872 | 13.872 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 297 | ILE | 0 | 0.004 | 0.021 | 24.120 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 298 | THR | 0 | 0.016 | -0.012 | 23.724 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 299 | ALA | 0 | 0.073 | 0.021 | 19.913 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 300 | ALA | 0 | 0.016 | 0.006 | 21.755 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 301 | GLN | 0 | 0.017 | 0.001 | 24.150 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 302 | ALA | 0 | -0.009 | -0.008 | 22.281 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 303 | LEU | 0 | -0.025 | -0.003 | 19.556 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 304 | ALA | 0 | 0.020 | 0.036 | 23.391 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 305 | HIS | 0 | -0.116 | -0.068 | 25.633 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 306 | ALA | 0 | 0.034 | -0.004 | 26.413 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 307 | TYR | 0 | -0.092 | -0.050 | 21.168 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 308 | PHE | 0 | 0.003 | -0.015 | 19.773 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 309 | ALA | 0 | 0.008 | 0.012 | 24.153 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 310 | GLN | 0 | -0.102 | -0.053 | 23.394 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 311 | TYR | 0 | -0.024 | -0.025 | 20.455 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 312 | HIS | 0 | -0.124 | -0.068 | 23.285 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 313 | ASP | -1 | -0.791 | -0.897 | 24.417 | -10.022 | -10.022 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 314 | PRO | 0 | -0.097 | -0.041 | 25.043 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 315 | ASP | -1 | -0.974 | -0.975 | 26.478 | -9.625 | -9.625 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 316 | ASP | -1 | -0.882 | -0.935 | 21.583 | -12.380 | -12.380 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 317 | GLU | -1 | -0.805 | -0.868 | 20.898 | -12.889 | -12.889 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 318 | PRO | 0 | -0.003 | -0.002 | 18.129 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 319 | VAL | 0 | -0.015 | -0.017 | 18.788 | -0.619 | -0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 320 | ALA | 0 | -0.010 | -0.012 | 15.848 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 321 | ASP | -1 | -0.898 | -0.930 | 17.219 | -12.094 | -12.094 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 322 | PRO | 0 | -0.014 | -0.039 | 17.913 | -0.571 | -0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 323 | TYR | 0 | 0.013 | 0.014 | 12.939 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 324 | ASP | -1 | -0.862 | -0.915 | 17.280 | -12.372 | -12.372 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 325 | GLN | 0 | 0.020 | -0.009 | 16.418 | -1.217 | -1.217 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 326 | SER | 0 | 0.005 | 0.000 | 18.297 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 327 | PHE | 0 | -0.041 | -0.025 | 14.149 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 328 | GLU | -1 | -0.716 | -0.840 | 15.617 | -17.973 | -17.973 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 329 | SER | 0 | -0.027 | 0.003 | 19.550 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 330 | ARG | 1 | 0.909 | 0.975 | 20.528 | 12.784 | 12.784 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 331 | ASP | -1 | -0.916 | -0.952 | 22.856 | -12.321 | -12.321 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 332 | LEU | 0 | -0.034 | -0.022 | 21.319 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 333 | LEU | 0 | 0.020 | 0.010 | 23.965 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 334 | ILE | 0 | -0.005 | -0.017 | 20.107 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 335 | ASP | -1 | -0.909 | -0.959 | 20.378 | -12.116 | -12.116 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 336 | GLU | -1 | -0.838 | -0.916 | 21.494 | -10.914 | -10.914 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 337 | TRP | 0 | -0.009 | -0.003 | 17.459 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 338 | LYS | 1 | 0.910 | 0.962 | 16.642 | 12.664 | 12.664 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 339 | SER | 0 | 0.016 | -0.003 | 17.038 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 340 | LEU | 0 | -0.005 | 0.005 | 17.403 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 341 | THR | 0 | -0.067 | -0.044 | 11.820 | -0.773 | -0.773 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 342 | TYR | 0 | 0.004 | -0.006 | 13.511 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 343 | ASP | -1 | -0.850 | -0.925 | 15.483 | -12.020 | -12.020 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 344 | GLU | -1 | -0.897 | -0.939 | 12.135 | -14.860 | -14.860 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 345 | VAL | 0 | -0.038 | -0.010 | 10.419 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 346 | ILE | 0 | -0.030 | -0.017 | 12.331 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 347 | SER | 0 | -0.044 | -0.004 | 15.169 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 348 | PHE | 0 | -0.036 | -0.011 | 9.448 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 349 | VAL | 0 | -0.019 | -0.014 | 12.985 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 350 | PRO | 0 | -0.101 | -0.049 | 12.196 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 351 | PRO | -1 | -0.909 | -0.939 | 11.093 | -13.012 | -13.012 | 0.000 | 0.000 | 0.000 | 0.000 |