FMODB ID: PL19X
Calculation Name: 3FMH-A-Xray12
Preferred Name: MAP kinase p38 alpha
Target Type: SINGLE PROTEIN
Ligand Name: 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1r)-1-methyl-2-(2h-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8h)-one
ligand 3-letter code: 533
PDB ID: 3FMH
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 | |
Software | MIZUHO/ABINIT-MP 4.0(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5772255.07601 |
---|---|
FMO2-HF: Nuclear repulsion | 5631823.307537 |
FMO2-HF: Total energy | -140431.768472 |
FMO2-MP2: Total energy | -140841.459076 |
3D Structure
Ligand structure
533
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. |
-102.636 | -58.846 | 47.716 | -27.412 | -64.097 | 0.001 |
Interactive mode: IFIE and PIEDA for fragment #347(A:361:533)
Summations of interaction energy for
fragment #347(A:361:533)
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. |
-102.636 | -58.846 | 47.716 | -27.412 | -64.097 | -0.00099999999999999 |
Interaction energy analysis for fragmet #347(A:361:533)
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 | 0.853 | 0.904 | 15.302 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 7 | THR | 0 | 0.081 | 0.057 | 18.380 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 8 | PHE | 0 | 0.018 | 0.013 | 13.137 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 9 | TYR | 0 | -0.038 | -0.026 | 14.430 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 10 | ARG | 1 | 0.934 | 0.965 | 16.096 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 11 | GLN | 0 | 0.065 | 0.029 | 14.354 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 12 | GLU | -1 | -0.980 | -0.977 | 15.885 | 0.809 | 0.809 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 13 | LEU | 0 | 0.012 | 0.000 | 11.326 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 14 | ASN | 0 | 0.015 | 0.013 | 9.513 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 15 | LYS | 1 | 0.914 | 0.955 | 13.363 | -0.751 | -0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 16 | THR | 0 | -0.002 | 0.000 | 14.136 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 17 | ILE | 0 | 0.030 | 0.005 | 15.536 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 18 | TRP | 0 | -0.039 | -0.025 | 6.555 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 19 | GLU | -1 | -0.912 | -0.969 | 13.212 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 20 | VAL | 0 | 0.009 | 0.008 | 9.919 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 21 | PRO | 0 | -0.028 | -0.010 | 11.193 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 22 | GLU | -1 | -0.862 | -0.951 | 13.667 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 23 | ARG | 1 | 0.787 | 0.898 | 12.055 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 24 | TYR | 0 | -0.046 | -0.020 | 9.064 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 25 | GLN | 0 | 0.020 | 0.005 | 12.264 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 26 | ASN | 0 | -0.021 | -0.023 | 11.517 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 27 | LEU | 0 | 0.007 | 0.015 | 9.932 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 28 | SER | 0 | -0.005 | -0.008 | 7.052 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 29 | PRO | 0 | -0.018 | -0.011 | 6.929 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 30 | VAL | 0 | 0.003 | 0.005 | 2.614 | -2.667 | -0.913 | 0.475 | -0.551 | -1.679 | 0.005 |
26 | A | 31 | GLY | 0 | 0.015 | 0.027 | 4.511 | -1.051 | -0.810 | 0.000 | -0.016 | -0.225 | 0.000 |
27 | A | 32 | SER | 0 | -0.047 | -0.030 | 5.500 | 0.641 | 0.641 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 33 | GLY | 0 | 0.077 | 0.035 | 2.770 | -2.067 | 0.672 | 1.231 | -1.554 | -2.417 | 0.006 |
29 | A | 34 | ALA | 0 | 0.019 | 0.012 | 3.315 | -6.612 | -7.075 | 0.047 | 0.961 | -0.546 | 0.003 |
30 | A | 35 | TYR | 0 | 0.005 | -0.007 | 5.722 | -0.389 | -0.319 | -0.001 | -0.001 | -0.067 | 0.000 |
31 | A | 36 | GLY | 0 | 0.054 | 0.026 | 7.067 | -1.114 | -1.114 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 37 | SER | 0 | -0.028 | 0.003 | 6.271 | 1.419 | 1.419 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 38 | VAL | 0 | 0.046 | 0.010 | 2.682 | -3.768 | 0.020 | 1.234 | -1.424 | -3.598 | 0.012 |
34 | A | 39 | CYS | 0 | -0.057 | -0.008 | 4.958 | -1.716 | -1.506 | -0.001 | -0.013 | -0.196 | 0.000 |
35 | A | 40 | ALA | 0 | 0.036 | 0.026 | 3.922 | -0.140 | -0.017 | 0.000 | -0.022 | -0.101 | 0.000 |
36 | A | 41 | ALA | 0 | 0.002 | -0.003 | 6.045 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 42 | PHE | 0 | -0.004 | 0.000 | 9.064 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 43 | ASP | -1 | -0.707 | -0.818 | 10.194 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 44 | THR | 0 | -0.042 | -0.043 | 12.169 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 45 | LYS | 1 | 0.882 | 0.940 | 14.416 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 46 | THR | 0 | 0.013 | -0.015 | 12.051 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 47 | GLY | 0 | -0.011 | 0.007 | 14.955 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 48 | LEU | 0 | 0.001 | 0.012 | 9.609 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 49 | ARG | 1 | 0.947 | 0.974 | 7.024 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 50 | VAL | 0 | 0.008 | -0.001 | 5.948 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 51 | ALA | 0 | -0.008 | -0.010 | 2.610 | -1.680 | 0.365 | 1.343 | -1.199 | -2.188 | 0.006 |
47 | A | 52 | VAL | 0 | 0.003 | -0.004 | 2.733 | -5.911 | -3.633 | 0.527 | -1.080 | -1.725 | -0.011 |
48 | A | 53 | LYS | 1 | 0.797 | 0.864 | 2.458 | -15.359 | -10.244 | 1.862 | -2.238 | -4.738 | 0.019 |
49 | A | 54 | LYS | 1 | 0.894 | 0.972 | 4.104 | -3.200 | -2.916 | 0.005 | -0.060 | -0.229 | 0.000 |
50 | A | 55 | LEU | 0 | -0.005 | -0.001 | 7.187 | 0.561 | 0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 56 | SER | 0 | -0.026 | -0.011 | 9.592 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 57 | ARG | 1 | 0.917 | 0.941 | 12.629 | -1.360 | -1.360 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 58 | PRO | 0 | 0.058 | 0.046 | 12.419 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 59 | PHE | 0 | 0.068 | 0.015 | 14.040 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 60 | GLN | 0 | -0.024 | 0.007 | 17.768 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 61 | SER | 0 | 0.033 | -0.002 | 19.438 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 62 | ILE | 0 | 0.099 | 0.042 | 19.597 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 63 | ILE | 0 | 0.013 | 0.012 | 17.237 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 64 | HIS | 0 | -0.094 | -0.048 | 15.524 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 65 | ALA | 0 | 0.073 | 0.041 | 14.665 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 66 | LYS | 1 | 0.858 | 0.940 | 15.150 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 67 | ARG | 1 | 0.897 | 0.958 | 11.343 | -2.072 | -2.072 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 68 | THR | 0 | -0.033 | -0.024 | 10.541 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 69 | TYR | 0 | 0.028 | 0.023 | 10.223 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 70 | ARG | 1 | 0.798 | 0.865 | 10.939 | -0.839 | -0.839 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 71 | GLU | -1 | -0.802 | -0.876 | 4.436 | 3.801 | 4.055 | 0.001 | -0.018 | -0.236 | 0.000 |
67 | A | 72 | LEU | 0 | -0.017 | -0.002 | 6.647 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 73 | ARG | 1 | 0.870 | 0.917 | 8.065 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 74 | LEU | 0 | -0.042 | -0.011 | 7.767 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 75 | LEU | 0 | -0.008 | -0.019 | 2.556 | -2.136 | -0.886 | 1.267 | -0.571 | -1.945 | -0.002 |
71 | A | 76 | LYS | 1 | 0.779 | 0.869 | 5.817 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 77 | HIS | 0 | -0.048 | -0.014 | 8.897 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 78 | MET | 0 | -0.078 | -0.015 | 7.687 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 79 | LYS | 1 | 0.948 | 0.971 | 9.154 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 80 | HIS | 0 | 0.100 | 0.049 | 11.163 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 81 | GLU | -1 | -0.826 | -0.898 | 11.488 | -1.083 | -1.083 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 82 | ASN | 0 | -0.015 | -0.012 | 11.716 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 83 | VAL | 0 | -0.037 | -0.018 | 8.149 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | ILE | 0 | -0.072 | -0.014 | 3.463 | -1.140 | -0.083 | 0.039 | -0.236 | -0.860 | 0.001 |
80 | A | 85 | GLY | 0 | 0.096 | 0.042 | 5.874 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 86 | LEU | 0 | -0.068 | -0.017 | 2.821 | -1.592 | -0.495 | 0.255 | -0.375 | -0.976 | 0.003 |
82 | A | 87 | LEU | 0 | 0.003 | -0.002 | 4.716 | -0.123 | -0.038 | -0.001 | -0.004 | -0.079 | 0.000 |
83 | A | 88 | ASP | -1 | -0.841 | -0.926 | 5.309 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 89 | VAL | 0 | -0.016 | 0.002 | 5.071 | 0.279 | 0.366 | -0.001 | -0.003 | -0.084 | 0.000 |
85 | A | 90 | PHE | 0 | -0.017 | -0.001 | 7.202 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 91 | THR | 0 | 0.007 | -0.023 | 10.267 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 92 | PRO | 0 | 0.001 | 0.006 | 13.083 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 93 | ALA | 0 | -0.033 | 0.006 | 15.942 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 94 | ARG | 1 | 0.958 | 0.963 | 17.932 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 95 | SER | 0 | 0.017 | 0.011 | 20.714 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 96 | LEU | 0 | 0.064 | 0.032 | 19.691 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 97 | GLU | -1 | -0.923 | -0.976 | 21.025 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 98 | GLU | -1 | -0.956 | -0.966 | 21.393 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 99 | PHE | 0 | -0.119 | -0.042 | 13.209 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | ASN | 0 | -0.014 | -0.029 | 17.115 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | ASP | -1 | -0.938 | -0.959 | 12.619 | 1.342 | 1.342 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | VAL | 0 | 0.015 | -0.006 | 7.874 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | TYR | 0 | 0.007 | 0.004 | 6.895 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | LEU | 0 | 0.020 | 0.008 | 2.432 | -2.581 | -0.601 | 1.558 | -1.270 | -2.268 | 0.012 |
100 | A | 105 | VAL | 0 | 0.004 | 0.010 | 2.494 | -5.890 | -3.549 | 1.955 | -1.530 | -2.766 | -0.012 |
101 | A | 106 | THR | 0 | 0.006 | -0.012 | 2.423 | -4.172 | -0.462 | 6.138 | -2.484 | -7.365 | 0.006 |
102 | A | 107 | HIS | 0 | 0.092 | 0.037 | 4.110 | -0.652 | 0.047 | 0.007 | -0.065 | -0.642 | 0.000 |
103 | A | 108 | LEU | 0 | -0.052 | -0.028 | 2.399 | -9.579 | -4.416 | 2.963 | -2.866 | -5.260 | -0.007 |
104 | A | 109 | MET | 0 | -0.012 | -0.007 | 2.071 | -8.806 | -8.979 | 10.437 | -3.501 | -6.763 | 0.035 |
105 | A | 110 | GLY | 0 | 0.019 | 0.019 | 1.835 | -18.056 | -18.007 | 11.426 | -5.433 | -6.043 | -0.063 |
106 | A | 111 | ALA | 0 | 0.004 | 0.003 | 2.728 | 0.333 | 2.481 | 1.731 | -0.967 | -2.913 | -0.006 |
107 | A | 112 | ASP | -1 | -0.809 | -0.901 | 2.786 | -9.181 | -8.471 | 1.406 | 0.168 | -2.284 | -0.010 |
108 | A | 113 | LEU | 0 | 0.042 | -0.006 | 3.794 | 1.239 | 1.316 | 0.018 | 0.034 | -0.130 | 0.000 |
109 | A | 114 | ASN | 0 | -0.032 | -0.005 | 6.533 | 1.145 | 1.145 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 115 | ASN | 0 | -0.064 | -0.029 | 3.898 | -0.821 | -0.495 | 0.002 | -0.044 | -0.284 | 0.000 |
111 | A | 116 | ILE | 0 | 0.012 | 0.011 | 7.230 | 0.605 | 0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 117 | VAL | 0 | 0.032 | 0.028 | 9.518 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 118 | LYS | 1 | 0.881 | 0.949 | 10.720 | 1.435 | 1.435 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 119 | CYS | 0 | -0.071 | -0.041 | 12.827 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 120 | GLN | 0 | -0.039 | -0.011 | 15.336 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 121 | LYS | 1 | 0.939 | 0.968 | 16.379 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 122 | LEU | 0 | 0.008 | 0.021 | 13.108 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 123 | THR | 0 | -0.015 | -0.016 | 17.628 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 124 | ASP | -1 | -0.754 | -0.879 | 19.278 | -0.563 | -0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 125 | ASP | -1 | -0.819 | -0.896 | 20.736 | -0.637 | -0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 126 | HIS | 0 | 0.054 | 0.026 | 14.869 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 127 | VAL | 0 | -0.038 | -0.018 | 15.858 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 128 | GLN | 0 | -0.012 | 0.009 | 17.166 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 129 | PHE | 0 | 0.080 | 0.048 | 14.200 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 130 | LEU | 0 | -0.015 | -0.008 | 10.626 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 131 | ILE | 0 | -0.016 | -0.031 | 13.898 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 132 | TYR | 0 | -0.017 | -0.019 | 16.143 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 133 | GLN | 0 | 0.031 | 0.015 | 12.692 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 134 | ILE | 0 | -0.039 | -0.009 | 11.942 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 135 | LEU | 0 | -0.009 | -0.009 | 14.283 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 136 | ARG | 1 | 0.800 | 0.900 | 17.140 | 0.854 | 0.854 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 137 | GLY | 0 | 0.013 | 0.001 | 14.182 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 138 | LEU | 0 | -0.044 | -0.039 | 14.286 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 139 | LYS | 1 | 0.878 | 0.943 | 16.055 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 140 | TYR | 0 | 0.042 | 0.031 | 12.120 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 141 | ILE | 0 | 0.026 | 0.019 | 11.021 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 142 | HIS | 0 | -0.093 | -0.067 | 14.470 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 143 | SER | 0 | -0.065 | -0.026 | 17.700 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 144 | ALA | 0 | 0.019 | 0.014 | 15.311 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 145 | ASP | -1 | -0.949 | -0.980 | 17.246 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 146 | ILE | 0 | -0.068 | -0.018 | 11.888 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 147 | ILE | 0 | -0.042 | -0.032 | 15.113 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 148 | HIS | 0 | -0.032 | -0.031 | 8.797 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 149 | ARG | 1 | 0.882 | 0.917 | 12.368 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 150 | ASP | -1 | -0.914 | -0.972 | 11.240 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 151 | LEU | 0 | 0.053 | 0.048 | 10.906 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 152 | LYS | 1 | 0.896 | 0.947 | 8.347 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 153 | PRO | 0 | 0.054 | 0.030 | 9.266 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 154 | SER | 0 | 0.006 | -0.009 | 5.846 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 155 | ASN | 0 | -0.080 | -0.035 | 4.391 | -1.947 | -1.629 | -0.001 | -0.022 | -0.295 | 0.000 |
151 | A | 156 | LEU | 0 | 0.022 | 0.022 | 5.876 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 157 | ALA | 0 | 0.014 | 0.002 | 2.767 | -1.546 | -0.817 | 0.184 | -0.165 | -0.748 | 0.000 |
153 | A | 158 | VAL | 0 | -0.007 | 0.018 | 4.011 | 0.966 | 1.173 | 0.000 | -0.022 | -0.185 | 0.000 |
154 | A | 159 | ASN | 0 | -0.073 | -0.045 | 5.342 | -0.700 | -0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 160 | GLU | -1 | -0.929 | -0.989 | 7.791 | -1.020 | -1.020 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 161 | ASP | -1 | -0.902 | -0.935 | 10.191 | -0.762 | -0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 162 | CYS | 0 | -0.108 | -0.094 | 10.169 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 163 | GLU | -1 | -0.818 | -0.875 | 10.955 | -1.141 | -1.141 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 164 | LEU | 0 | -0.046 | -0.028 | 8.339 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 165 | LYS | 1 | 0.864 | 0.927 | 6.556 | 2.296 | 2.296 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 166 | ILE | 0 | -0.008 | -0.002 | 7.503 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 167 | LEU | 0 | 0.005 | -0.008 | 2.989 | -3.710 | -0.689 | 1.610 | -0.785 | -3.846 | 0.002 |
163 | A | 168 | ASP | -1 | -0.915 | -0.962 | 4.223 | 8.826 | 9.297 | 0.000 | -0.056 | -0.416 | 0.000 |
164 | A | 169 | PHE | 0 | 0.016 | 0.017 | 5.797 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 170 | GLY | 0 | 0.030 | 0.012 | 8.464 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 171 | LEU | 0 | -0.026 | -0.001 | 5.508 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 172 | ALA | 0 | -0.022 | -0.025 | 10.160 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 173 | ARG | 1 | 0.813 | 0.903 | 11.728 | -0.991 | -0.991 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 174 | HIS | 0 | 0.012 | 0.012 | 9.489 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 175 | THR | 0 | -0.076 | -0.044 | 13.841 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 176 | ASP | -1 | -0.879 | -0.951 | 17.031 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 177 | ASP | -1 | -0.941 | -0.954 | 18.531 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 178 | GLU | -1 | -0.788 | -0.880 | 13.207 | 1.247 | 1.247 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 179 | MET | 0 | -0.043 | 0.017 | 15.573 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 180 | THR | 0 | -0.034 | -0.025 | 17.768 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 181 | GLY | 0 | 0.019 | 0.014 | 19.824 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 182 | TYR | 0 | -0.009 | 0.000 | 20.209 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 183 | VAL | 0 | 0.006 | 0.013 | 15.675 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 184 | ALA | 0 | 0.062 | 0.013 | 12.810 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 185 | THR | 0 | -0.115 | -0.102 | 11.609 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 186 | ARG | 1 | 0.851 | 0.904 | 13.629 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 187 | TRP | 0 | -0.043 | -0.008 | 16.070 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 188 | TYR | 0 | -0.036 | -0.055 | 13.740 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 189 | ARG | 1 | 0.919 | 0.984 | 15.643 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 190 | ALA | 0 | 0.054 | 0.027 | 18.412 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 191 | PRO | 0 | 0.008 | 0.007 | 21.659 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 192 | GLU | -1 | -0.756 | -0.878 | 24.362 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 193 | ILE | 0 | -0.005 | 0.002 | 18.755 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 194 | MET | 0 | -0.081 | -0.019 | 21.639 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 195 | LEU | 0 | -0.011 | -0.022 | 22.509 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 196 | ASN | 0 | -0.045 | -0.011 | 23.935 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 197 | TRP | 0 | 0.000 | -0.005 | 26.393 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 198 | MET | 0 | -0.005 | -0.018 | 27.388 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 199 | HIS | 0 | 0.008 | 0.013 | 24.072 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 200 | TYR | 0 | 0.019 | 0.027 | 18.658 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 201 | ASN | 0 | 0.061 | 0.035 | 21.736 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 202 | GLN | 0 | 0.076 | 0.009 | 19.207 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 203 | THR | 0 | 0.005 | -0.004 | 19.859 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 204 | VAL | 0 | -0.057 | -0.027 | 18.218 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 205 | ASP | -1 | -0.695 | -0.839 | 15.968 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 206 | ILE | 0 | -0.014 | 0.001 | 18.085 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 207 | TRP | 0 | -0.006 | 0.005 | 20.035 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 208 | SER | 0 | -0.005 | -0.013 | 15.445 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 209 | VAL | 0 | 0.011 | 0.009 | 16.215 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 210 | GLY | 0 | 0.040 | 0.017 | 17.528 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 211 | CYS | 0 | -0.073 | -0.037 | 17.962 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 212 | ILE | 0 | 0.011 | 0.011 | 12.704 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 213 | MET | 0 | 0.020 | 0.026 | 15.745 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 214 | ALA | 0 | -0.008 | -0.009 | 17.812 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 215 | GLU | -1 | -0.829 | -0.882 | 14.171 | -0.947 | -0.947 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 216 | LEU | 0 | -0.025 | -0.009 | 12.494 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 217 | LEU | 0 | 0.002 | 0.010 | 16.290 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 218 | THR | 0 | -0.083 | -0.053 | 19.743 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 219 | GLY | 0 | 0.010 | 0.013 | 16.883 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 220 | ARG | 1 | 0.863 | 0.927 | 17.494 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 221 | THR | 0 | 0.041 | 0.031 | 16.699 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 222 | LEU | 0 | 0.014 | 0.016 | 18.567 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 223 | PHE | 0 | 0.012 | -0.013 | 20.756 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 224 | PRO | 0 | 0.019 | 0.016 | 20.282 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 225 | GLY | 0 | -0.002 | -0.005 | 21.511 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 226 | THR | 0 | -0.046 | -0.048 | 22.094 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 227 | ASP | -1 | -0.846 | -0.924 | 23.631 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 228 | HIS | 0 | 0.057 | 0.017 | 21.777 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 229 | ILE | 0 | -0.017 | -0.004 | 24.952 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 230 | ASP | -1 | -0.858 | -0.922 | 26.529 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 231 | GLN | 0 | 0.049 | -0.001 | 20.000 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 232 | LEU | 0 | -0.012 | 0.005 | 25.198 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 233 | LYS | 1 | 0.946 | 0.972 | 27.589 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 234 | LEU | 0 | -0.012 | -0.001 | 24.974 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 235 | ILE | 0 | -0.001 | 0.009 | 23.408 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 236 | LEU | 0 | -0.024 | -0.025 | 27.377 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 237 | ARG | 1 | 0.949 | 0.986 | 30.925 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 238 | LEU | 0 | -0.001 | 0.007 | 26.404 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 239 | VAL | 0 | -0.007 | -0.024 | 28.018 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 240 | GLY | 0 | 0.001 | 0.022 | 31.177 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 241 | THR | 0 | 0.003 | -0.003 | 33.035 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 242 | PRO | 0 | 0.012 | 0.001 | 33.410 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 243 | GLY | 0 | 0.043 | 0.031 | 35.352 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 244 | ALA | 0 | 0.012 | -0.020 | 37.991 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 245 | GLU | -1 | -0.927 | -0.965 | 37.771 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 246 | LEU | 0 | 0.045 | 0.028 | 31.375 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 247 | LEU | 0 | 0.020 | 0.003 | 35.043 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 248 | LYS | 1 | 0.918 | 0.952 | 36.780 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 249 | LYS | 1 | 0.779 | 0.869 | 32.912 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 250 | ILE | 0 | -0.052 | 0.003 | 31.858 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 251 | SER | 0 | 0.015 | 0.003 | 31.654 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 252 | SER | 0 | -0.013 | 0.006 | 31.651 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 253 | GLU | -1 | -0.903 | -0.964 | 33.720 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 254 | SER | 0 | 0.027 | 0.008 | 34.353 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 255 | ALA | 0 | 0.014 | 0.009 | 31.513 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 256 | ARG | 1 | 0.939 | 0.972 | 33.428 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 257 | ASN | 0 | -0.034 | -0.019 | 35.973 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 258 | TYR | 0 | 0.049 | 0.027 | 31.846 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 259 | ILE | 0 | 0.027 | 0.029 | 31.734 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 260 | GLN | 0 | -0.059 | -0.037 | 35.501 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 261 | SER | 0 | -0.085 | -0.042 | 37.601 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 262 | LEU | 0 | -0.048 | -0.014 | 33.535 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 263 | THR | 0 | -0.006 | -0.011 | 38.139 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 264 | GLN | 0 | -0.012 | -0.006 | 38.407 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 265 | MET | 0 | -0.012 | -0.007 | 33.862 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 266 | PRO | 0 | -0.010 | 0.012 | 37.311 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 267 | LYS | 1 | 0.870 | 0.934 | 31.867 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 268 | MET | 0 | -0.045 | -0.010 | 32.305 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 269 | ASN | 0 | 0.012 | 0.002 | 33.555 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 270 | PHE | 0 | 0.101 | 0.027 | 26.948 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 271 | ALA | 0 | 0.040 | 0.027 | 29.776 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 272 | ASN | 0 | -0.049 | -0.028 | 31.996 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 273 | VAL | 0 | -0.063 | -0.013 | 27.012 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 274 | PHE | 0 | -0.028 | -0.017 | 23.237 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 275 | ILE | 0 | 0.028 | 0.012 | 27.457 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 276 | GLY | 0 | -0.044 | -0.025 | 28.049 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 277 | ALA | 0 | -0.023 | 0.005 | 25.583 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 278 | ASN | 0 | 0.043 | 0.013 | 25.895 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 279 | PRO | 0 | 0.034 | 0.005 | 27.652 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 280 | LEU | 0 | 0.012 | 0.006 | 27.844 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 281 | ALA | 0 | 0.045 | 0.024 | 23.723 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 282 | VAL | 0 | -0.042 | -0.025 | 25.396 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 283 | ASP | -1 | -0.817 | -0.895 | 27.747 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 284 | LEU | 0 | 0.012 | 0.009 | 22.381 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 285 | LEU | 0 | 0.019 | -0.015 | 21.612 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 286 | GLU | -1 | -0.924 | -0.962 | 25.163 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 287 | LYS | 1 | 0.879 | 0.946 | 27.718 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 288 | MET | 0 | -0.010 | 0.015 | 21.166 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 289 | LEU | 0 | -0.047 | -0.017 | 22.452 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 290 | VAL | 0 | 0.005 | 0.012 | 26.049 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 291 | LEU | 0 | -0.009 | -0.007 | 27.670 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 292 | ASP | -1 | -0.851 | -0.926 | 28.730 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 293 | SER | 0 | 0.038 | 0.013 | 25.929 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 294 | ASP | -1 | -0.807 | -0.887 | 27.649 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 295 | LYS | 1 | 0.796 | 0.884 | 30.026 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 296 | ARG | 1 | 0.683 | 0.841 | 23.815 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 297 | ILE | 0 | -0.008 | 0.014 | 24.881 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 298 | THR | 0 | 0.059 | 0.008 | 24.173 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 299 | ALA | 0 | 0.065 | 0.017 | 20.185 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 300 | ALA | 0 | 0.018 | 0.007 | 22.191 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 301 | GLN | 0 | -0.013 | -0.008 | 24.493 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 302 | ALA | 0 | -0.014 | -0.009 | 23.044 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 303 | LEU | 0 | -0.023 | -0.005 | 20.314 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 304 | ALA | 0 | 0.036 | 0.035 | 24.006 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 305 | HIS | 0 | -0.115 | -0.059 | 25.884 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 306 | ALA | 0 | 0.028 | -0.005 | 26.804 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 307 | TYR | 0 | -0.087 | -0.077 | 20.894 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 308 | PHE | 0 | 0.011 | 0.001 | 19.850 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 309 | ALA | 0 | -0.023 | 0.000 | 24.093 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 310 | GLN | 0 | -0.113 | -0.076 | 23.321 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 311 | TYR | 0 | -0.037 | -0.031 | 20.209 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 312 | HIS | 0 | -0.104 | -0.061 | 23.043 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 313 | ASP | -1 | -0.804 | -0.908 | 24.699 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 314 | PRO | 0 | -0.094 | -0.041 | 25.584 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 315 | ASP | -1 | -0.982 | -0.978 | 26.596 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 316 | ASP | -1 | -0.891 | -0.936 | 22.292 | -0.589 | -0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 317 | GLU | -1 | -0.795 | -0.874 | 20.996 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 318 | PRO | 0 | 0.008 | 0.013 | 18.054 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 319 | VAL | 0 | -0.031 | -0.028 | 19.110 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 320 | ALA | 0 | -0.012 | -0.011 | 15.640 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 321 | ASP | -1 | -0.904 | -0.942 | 17.067 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 322 | PRO | 0 | -0.015 | -0.028 | 17.484 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 323 | TYR | 0 | 0.004 | 0.013 | 12.667 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 324 | ASP | -1 | -0.851 | -0.896 | 17.000 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 325 | GLN | 0 | 0.071 | 0.020 | 16.436 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 326 | SER | 0 | -0.038 | -0.037 | 18.032 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 327 | PHE | 0 | -0.039 | -0.022 | 13.875 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 328 | GLU | -1 | -0.714 | -0.839 | 15.338 | 0.527 | 0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 329 | SER | 0 | -0.026 | 0.004 | 19.338 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 330 | ARG | 1 | 0.907 | 0.973 | 20.602 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 331 | ASP | -1 | -0.913 | -0.953 | 22.580 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 332 | LEU | 0 | -0.026 | -0.024 | 20.944 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 333 | LEU | 0 | 0.011 | 0.004 | 23.807 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 334 | ILE | 0 | -0.005 | -0.018 | 20.592 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 335 | ASP | -1 | -0.861 | -0.941 | 20.825 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 336 | GLU | -1 | -0.886 | -0.937 | 21.913 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 337 | TRP | 0 | -0.029 | -0.014 | 17.575 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 338 | LYS | 1 | 0.889 | 0.961 | 17.180 | -0.586 | -0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 339 | SER | 0 | 0.036 | 0.005 | 17.333 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 340 | LEU | 0 | -0.009 | 0.010 | 17.402 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 341 | THR | 0 | -0.040 | -0.034 | 12.052 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 342 | TYR | 0 | 0.009 | -0.005 | 13.667 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 343 | ASP | -1 | -0.861 | -0.929 | 15.471 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 344 | GLU | -1 | -0.901 | -0.943 | 12.113 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 345 | VAL | 0 | -0.038 | -0.009 | 10.406 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 346 | ILE | 0 | -0.043 | -0.019 | 12.079 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 347 | SER | 0 | -0.045 | -0.021 | 14.937 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 348 | PHE | 0 | -0.041 | -0.008 | 8.341 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 349 | VAL | 0 | -0.023 | -0.012 | 12.364 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 350 | PRO | 0 | -0.082 | -0.037 | 10.804 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 351 | PRO | -1 | -0.916 | -0.946 | 9.581 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |