FMODB ID: XVK1P
Calculation Name: 3HP2-A-Xray9
Preferred Name: MAP kinase p38 alpha
Target Type: SINGLE PROTEIN
Ligand Name: 1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1h)-one
ligand 3-letter code: P36
PDB ID: 3HP2
Chain ID: A
ChEMBL ID: CHEMBL260
UniProt ID: Q16539
Base Structure: X-ray
Registration Date: 2017-05-17
Reference:
Modeling method
Optimization | MOE:MMFF94x |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Homology modeling |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20170327 |
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 | -5764695.160054 |
---|---|
FMO2-HF: Nuclear repulsion | 5622234.515893 |
FMO2-HF: Total energy | -142460.644161 |
FMO2-MP2: Total energy | -142869.643828 |
3D Structure
Ligand structure
P36
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. |
-80.389 | -42.247 | 58.469 | -24.147 | -72.472 | 0.003 |
Interactive mode: IFIE and PIEDA for fragment #347(A:401:P36)
Summations of interaction energy for
fragment #347(A:401:P36)
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. |
-80.389 | -42.247 | 58.469 | -24.147 | -72.472 | -0.003 |
Interaction energy analysis for fragmet #347(A:401:P36)
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 | 0.855 | 0.907 | 15.134 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 7 | THR | 0 | 0.095 | 0.058 | 18.262 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 8 | PHE | 0 | 0.014 | 0.015 | 12.966 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 9 | TYR | 0 | -0.025 | -0.019 | 13.923 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 10 | ARG | 1 | 0.979 | 0.995 | 15.761 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 11 | GLN | 0 | 0.028 | 0.006 | 14.636 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 12 | GLU | -1 | -0.950 | -0.975 | 16.191 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 13 | LEU | 0 | 0.003 | -0.005 | 11.525 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 14 | ASN | 0 | 0.024 | 0.009 | 10.879 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 15 | LYS | 1 | 0.922 | 0.971 | 15.010 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 16 | THR | 0 | -0.006 | 0.010 | 12.025 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 17 | ILE | 0 | -0.022 | -0.015 | 15.214 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 18 | TRP | 0 | 0.043 | 0.032 | 6.510 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 19 | GLU | -1 | -0.935 | -0.985 | 12.775 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 20 | VAL | 0 | 0.007 | 0.009 | 9.672 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 21 | PRO | 0 | -0.020 | -0.008 | 10.908 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 22 | GLU | -1 | -0.866 | -0.951 | 13.371 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 23 | ARG | 1 | 0.852 | 0.947 | 11.437 | -1.011 | -1.011 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 24 | TYR | 0 | -0.058 | -0.038 | 8.970 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 25 | GLN | 0 | 0.003 | -0.006 | 11.961 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 26 | ASN | 0 | -0.020 | -0.012 | 12.157 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 27 | LEU | 0 | -0.004 | 0.005 | 9.707 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 28 | SER | 0 | 0.013 | 0.009 | 6.708 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 29 | PRO | 0 | -0.015 | -0.019 | 6.605 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 30 | VAL | 0 | -0.013 | 0.003 | 2.271 | -2.349 | -0.694 | 2.376 | -0.989 | -3.042 | 0.010 |
26 | A | 31 | GLY | 0 | 0.039 | 0.008 | 4.539 | -0.652 | -0.401 | 0.000 | -0.021 | -0.230 | 0.000 |
27 | A | 32 | SER | 0 | -0.040 | -0.029 | 6.948 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 33 | GLY | 0 | 0.099 | 0.063 | 6.554 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 34 | ALA | 0 | -0.061 | -0.011 | 7.516 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 35 | TYR | 0 | -0.036 | -0.035 | 8.812 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 36 | GLY | 0 | 0.038 | 0.018 | 7.931 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 37 | SER | 0 | -0.046 | -0.006 | 7.457 | -0.487 | -0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 38 | VAL | 0 | 0.022 | 0.005 | 2.364 | -1.884 | -0.057 | 1.184 | -0.648 | -2.363 | 0.001 |
34 | A | 39 | CYS | 0 | -0.034 | 0.005 | 5.129 | -0.167 | -0.013 | -0.001 | -0.011 | -0.142 | 0.000 |
35 | A | 40 | ALA | 0 | 0.033 | 0.030 | 3.800 | 0.456 | 0.681 | 0.000 | -0.033 | -0.192 | 0.000 |
36 | A | 41 | ALA | 0 | 0.004 | -0.002 | 5.700 | -0.783 | -0.783 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 42 | PHE | 0 | -0.029 | -0.018 | 9.206 | 0.610 | 0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 43 | ASP | -1 | -0.768 | -0.888 | 10.159 | 1.253 | 1.253 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 44 | THR | 0 | -0.039 | -0.056 | 12.058 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 45 | LYS | 1 | 0.897 | 0.961 | 14.148 | -0.818 | -0.818 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 46 | THR | 0 | 0.004 | -0.004 | 12.450 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 47 | GLY | 0 | -0.015 | 0.000 | 15.135 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 48 | LEU | 0 | 0.015 | 0.016 | 10.103 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 49 | ARG | 1 | 0.949 | 0.969 | 7.644 | -3.044 | -3.044 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 50 | VAL | 0 | 0.025 | 0.018 | 6.028 | 0.776 | 0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 51 | ALA | 0 | 0.005 | 0.003 | 2.547 | -2.966 | -1.578 | 2.786 | -1.118 | -3.056 | 0.005 |
47 | A | 52 | VAL | 0 | 0.012 | -0.006 | 2.842 | -4.317 | -2.111 | 0.568 | -1.049 | -1.725 | -0.012 |
48 | A | 53 | LYS | 1 | 0.862 | 0.930 | 2.596 | -0.578 | 2.435 | 2.225 | -1.532 | -3.706 | 0.015 |
49 | A | 54 | LYS | 1 | 0.846 | 0.920 | 4.172 | -0.181 | 0.083 | 0.008 | -0.057 | -0.215 | 0.001 |
50 | A | 55 | LEU | 0 | 0.005 | -0.008 | 6.573 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 56 | SER | 0 | -0.013 | -0.010 | 9.403 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 57 | ARG | 1 | 0.920 | 0.950 | 12.798 | 0.559 | 0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 58 | PRO | 0 | 0.076 | 0.054 | 11.976 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 59 | PHE | 0 | 0.067 | 0.010 | 13.939 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 60 | GLN | 0 | -0.026 | -0.001 | 17.436 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 61 | SER | 0 | -0.002 | -0.016 | 19.120 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 62 | ILE | 0 | 0.078 | 0.036 | 19.127 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 63 | ILE | 0 | 0.001 | 0.007 | 16.990 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 64 | HIS | 0 | -0.079 | -0.045 | 15.064 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 65 | ALA | 0 | 0.044 | 0.048 | 14.199 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 66 | LYS | 1 | 0.839 | 0.919 | 14.832 | 0.522 | 0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 67 | ARG | 1 | 0.882 | 0.943 | 11.455 | 1.166 | 1.166 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 68 | THR | 0 | -0.001 | -0.008 | 10.277 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 69 | TYR | 0 | 0.007 | 0.015 | 10.096 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 70 | ARG | 1 | 0.817 | 0.880 | 10.674 | 0.987 | 0.987 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 71 | GLU | -1 | -0.823 | -0.914 | 4.264 | -3.123 | -2.941 | 0.000 | -0.019 | -0.164 | 0.000 |
67 | A | 72 | LEU | 0 | -0.008 | 0.004 | 6.688 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 73 | ARG | 1 | 0.890 | 0.941 | 8.261 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 74 | LEU | 0 | -0.002 | 0.000 | 7.975 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 75 | LEU | 0 | 0.001 | -0.001 | 2.720 | -1.014 | 0.025 | 0.598 | -0.278 | -1.360 | -0.003 |
71 | A | 76 | LYS | 1 | 0.750 | 0.845 | 6.254 | 0.736 | 0.736 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 77 | HIS | 0 | -0.060 | -0.021 | 9.256 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 78 | MET | 0 | -0.093 | -0.031 | 7.829 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 79 | LYS | 1 | 0.937 | 0.966 | 9.428 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 80 | HIS | 0 | 0.094 | 0.042 | 11.366 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 81 | GLU | -1 | -0.836 | -0.910 | 11.333 | 1.580 | 1.580 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 82 | ASN | 0 | -0.009 | 0.000 | 10.364 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 83 | VAL | 0 | -0.029 | -0.020 | 8.078 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | ILE | 0 | -0.058 | -0.016 | 2.958 | -1.712 | -0.063 | 1.819 | -0.627 | -2.842 | 0.002 |
80 | A | 85 | GLY | 0 | 0.099 | 0.054 | 5.868 | -1.261 | -1.261 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 86 | LEU | 0 | -0.064 | -0.027 | 3.104 | 0.318 | 0.829 | 0.050 | -0.113 | -0.448 | -0.001 |
82 | A | 87 | LEU | 0 | 0.006 | 0.001 | 5.711 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 88 | ASP | -1 | -0.873 | -0.921 | 6.259 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 89 | VAL | 0 | 0.009 | 0.021 | 5.796 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 90 | PHE | 0 | -0.019 | -0.008 | 7.486 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 91 | THR | 0 | -0.011 | -0.021 | 10.058 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 92 | PRO | 0 | -0.013 | -0.008 | 12.812 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 93 | ALA | 0 | -0.033 | 0.009 | 15.545 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 94 | ARG | 1 | 0.947 | 0.945 | 17.824 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 95 | SER | 0 | -0.017 | -0.006 | 20.533 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 96 | LEU | 0 | 0.083 | 0.038 | 19.376 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 97 | GLU | -1 | -0.926 | -0.971 | 20.627 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 98 | GLU | -1 | -0.927 | -0.958 | 20.172 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 99 | PHE | 0 | -0.061 | -0.008 | 12.896 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | ASN | 0 | -0.057 | -0.058 | 16.779 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | ASP | -1 | -0.898 | -0.935 | 12.478 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | VAL | 0 | 0.013 | -0.002 | 7.503 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | TYR | 0 | 0.020 | 0.012 | 6.613 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | LEU | 0 | 0.012 | 0.008 | 2.309 | -1.287 | -0.397 | 1.960 | -0.863 | -1.987 | 0.004 |
100 | A | 105 | VAL | 0 | 0.009 | 0.004 | 2.473 | -2.861 | -1.527 | 1.868 | -1.119 | -2.082 | -0.015 |
101 | A | 106 | THR | 0 | 0.016 | 0.002 | 2.845 | -2.308 | -1.188 | 5.660 | -1.347 | -5.433 | 0.007 |
102 | A | 107 | HIS | 0 | 0.053 | 0.020 | 4.537 | -0.159 | 0.381 | 0.004 | -0.162 | -0.381 | 0.000 |
103 | A | 108 | LEU | 0 | -0.045 | -0.036 | 2.524 | -4.701 | -2.076 | 6.776 | -3.655 | -5.746 | -0.024 |
104 | A | 109 | MET | 0 | -0.007 | 0.000 | 2.385 | -5.171 | -7.037 | 7.541 | -0.452 | -5.224 | 0.017 |
105 | A | 110 | GLY | 0 | 0.028 | 0.002 | 1.995 | -11.032 | -11.489 | 6.529 | -2.080 | -3.992 | 0.023 |
106 | A | 111 | ALA | 0 | -0.015 | -0.004 | 2.679 | -6.634 | -3.558 | 3.309 | -1.119 | -5.266 | -0.005 |
107 | A | 112 | ASP | -1 | -0.846 | -0.908 | 2.520 | -13.787 | -10.485 | 1.806 | -0.878 | -4.230 | -0.032 |
108 | A | 113 | LEU | 0 | 0.059 | 0.006 | 4.135 | 0.998 | 1.223 | 0.003 | -0.033 | -0.196 | 0.000 |
109 | A | 114 | ASN | 0 | -0.126 | -0.071 | 6.174 | 0.874 | 0.874 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 115 | ASN | 0 | 0.009 | -0.014 | 3.233 | -2.020 | -0.664 | 0.093 | -0.579 | -0.871 | -0.004 |
111 | A | 116 | ILE | 0 | 0.020 | 0.037 | 6.714 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 117 | VAL | 0 | -0.003 | 0.003 | 9.335 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 118 | LYS | 1 | 0.895 | 0.958 | 10.353 | 1.797 | 1.797 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 119 | CYS | 0 | -0.061 | -0.045 | 12.339 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 120 | GLN | 0 | 0.003 | 0.019 | 13.213 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 121 | LYS | 1 | 0.902 | 0.974 | 15.813 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 122 | LEU | 0 | 0.014 | 0.003 | 13.607 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 123 | THR | 0 | 0.005 | 0.003 | 17.977 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 124 | ASP | -1 | -0.727 | -0.864 | 19.623 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 125 | ASP | -1 | -0.889 | -0.930 | 20.960 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 126 | HIS | 0 | -0.002 | -0.013 | 15.599 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 127 | VAL | 0 | -0.037 | -0.017 | 16.076 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 128 | GLN | 0 | -0.015 | -0.021 | 17.521 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 129 | PHE | 0 | 0.052 | 0.033 | 14.366 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 130 | LEU | 0 | -0.001 | -0.005 | 11.344 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 131 | ILE | 0 | -0.022 | -0.025 | 14.046 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 132 | TYR | 0 | -0.037 | -0.039 | 16.350 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 133 | GLN | 0 | 0.034 | 0.005 | 12.536 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 134 | ILE | 0 | -0.052 | -0.013 | 12.255 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 135 | LEU | 0 | -0.017 | -0.025 | 14.421 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 136 | ARG | 1 | 0.806 | 0.902 | 15.557 | -0.988 | -0.988 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 137 | GLY | 0 | 0.030 | 0.007 | 13.634 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 138 | LEU | 0 | -0.026 | -0.030 | 14.101 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 139 | LYS | 1 | 0.844 | 0.916 | 15.827 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 140 | TYR | 0 | 0.057 | 0.046 | 12.257 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 141 | ILE | 0 | 0.004 | 0.014 | 10.988 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 142 | HIS | 0 | -0.102 | -0.079 | 14.569 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 143 | SER | 0 | -0.042 | -0.009 | 17.827 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 144 | ALA | 0 | 0.001 | 0.004 | 15.437 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 145 | ASP | -1 | -0.916 | -0.957 | 17.564 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 146 | ILE | 0 | -0.052 | -0.006 | 12.149 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 147 | ILE | 0 | -0.028 | -0.032 | 15.895 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 148 | HIS | 0 | -0.007 | -0.019 | 8.544 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 149 | ARG | 1 | 0.865 | 0.908 | 13.025 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 150 | ASP | -1 | -0.931 | -0.985 | 11.581 | -1.947 | -1.947 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 151 | LEU | 0 | 0.034 | 0.043 | 11.307 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 152 | LYS | 1 | 0.865 | 0.941 | 9.661 | 2.682 | 2.682 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 153 | PRO | 0 | 0.085 | 0.041 | 9.401 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 154 | SER | 0 | 0.018 | -0.003 | 5.925 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 155 | ASN | 0 | -0.078 | -0.044 | 5.169 | -2.866 | -2.690 | -0.001 | -0.004 | -0.171 | 0.000 |
151 | A | 156 | LEU | 0 | -0.009 | 0.014 | 6.644 | 0.758 | 0.758 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 157 | ALA | 0 | 0.016 | 0.009 | 2.741 | -3.949 | -2.127 | 0.799 | -0.817 | -1.805 | 0.008 |
153 | A | 158 | VAL | 0 | -0.014 | -0.027 | 3.813 | 0.569 | 0.915 | 0.000 | -0.044 | -0.302 | 0.000 |
154 | A | 159 | ASN | 0 | -0.021 | -0.004 | 4.959 | 0.459 | 0.675 | -0.001 | -0.008 | -0.207 | 0.000 |
155 | A | 160 | GLU | -1 | -0.923 | -0.983 | 7.204 | 3.279 | 3.279 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 161 | ASP | -1 | -0.892 | -0.939 | 10.332 | 1.523 | 1.523 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 162 | CYS | 0 | -0.143 | -0.067 | 10.331 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 163 | GLU | -1 | -0.843 | -0.901 | 9.822 | 2.507 | 2.507 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 164 | LEU | 0 | -0.034 | -0.025 | 8.087 | 0.623 | 0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 165 | LYS | 1 | 0.898 | 0.950 | 5.547 | -5.371 | -5.210 | -0.001 | -0.006 | -0.155 | 0.000 |
161 | A | 166 | ILE | 0 | -0.026 | -0.019 | 7.411 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 167 | LEU | 0 | -0.032 | -0.027 | 2.278 | -3.803 | -0.723 | 2.942 | -1.106 | -4.916 | 0.000 |
163 | A | 168 | ASP | -1 | -0.824 | -0.926 | 3.235 | -7.334 | -5.821 | 0.069 | -0.600 | -0.981 | -0.004 |
164 | A | 169 | PHE | 0 | -0.078 | -0.020 | 4.029 | 1.070 | 1.311 | -0.001 | -0.016 | -0.225 | 0.000 |
165 | A | 170 | GLY | 0 | 0.048 | 0.030 | 3.775 | -2.928 | -2.272 | 0.006 | -0.174 | -0.488 | -0.001 |
166 | A | 171 | LEU | 0 | -0.083 | -0.048 | 2.028 | -2.939 | -1.157 | 4.790 | -1.514 | -5.058 | 0.006 |
167 | A | 172 | ALA | 0 | -0.007 | 0.015 | 4.729 | 1.354 | 1.483 | -0.001 | -0.018 | -0.110 | 0.000 |
168 | A | 173 | ARG | 1 | 0.888 | 0.935 | 2.504 | 1.226 | 2.632 | 2.707 | -1.046 | -3.068 | -0.001 |
169 | A | 174 | HIS | 0 | -0.082 | -0.058 | 4.772 | 0.291 | 0.396 | -0.001 | -0.012 | -0.093 | 0.000 |
170 | A | 175 | THR | 0 | -0.001 | -0.010 | 6.981 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 176 | ASP | -1 | -0.914 | -0.957 | 9.118 | -0.563 | -0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 177 | ASP | -1 | -0.890 | -0.913 | 11.313 | -0.746 | -0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 178 | GLU | -1 | -0.845 | -0.913 | 6.665 | -2.145 | -2.145 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 179 | MET | 0 | -0.006 | -0.002 | 8.743 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 180 | THR | 0 | -0.108 | -0.080 | 7.435 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 181 | GLY | 0 | 0.017 | 0.005 | 8.394 | -0.450 | -0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 182 | TYR | 0 | -0.002 | 0.009 | 8.515 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 183 | VAL | 0 | -0.028 | 0.007 | 10.779 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 184 | ALA | 0 | -0.007 | -0.026 | 13.132 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 185 | THR | 0 | 0.059 | 0.021 | 14.020 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 186 | ARG | 1 | 0.833 | 0.914 | 15.548 | 0.897 | 0.897 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 187 | TRP | 0 | 0.002 | -0.004 | 15.598 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 188 | TYR | 0 | -0.012 | -0.030 | 14.389 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 189 | ARG | 1 | 0.903 | 0.969 | 15.682 | 1.147 | 1.147 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 190 | ALA | 0 | 0.051 | 0.027 | 20.092 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 191 | PRO | 0 | 0.003 | 0.012 | 23.156 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 192 | GLU | -1 | -0.745 | -0.860 | 24.874 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 193 | ILE | 0 | -0.002 | -0.004 | 20.032 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 194 | MET | 0 | -0.069 | -0.019 | 21.825 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 195 | LEU | 0 | -0.034 | -0.025 | 26.028 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 196 | ASN | 0 | -0.062 | -0.012 | 26.226 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 197 | TRP | 0 | -0.010 | -0.001 | 27.311 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 198 | MET | 0 | 0.026 | -0.012 | 23.777 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 199 | HIS | 0 | -0.048 | -0.011 | 25.846 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 200 | TYR | 0 | -0.008 | 0.032 | 19.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 201 | ASN | 0 | 0.108 | 0.065 | 23.447 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 202 | GLN | 0 | 0.108 | 0.019 | 19.378 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 203 | THR | 0 | -0.012 | -0.010 | 20.062 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 204 | VAL | 0 | -0.070 | -0.034 | 18.527 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 205 | ASP | -1 | -0.710 | -0.838 | 16.046 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 206 | ILE | 0 | -0.001 | 0.005 | 18.052 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 207 | TRP | 0 | -0.017 | -0.003 | 20.716 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 208 | SER | 0 | -0.014 | -0.017 | 15.966 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 209 | VAL | 0 | 0.011 | 0.011 | 15.923 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 210 | GLY | 0 | 0.062 | 0.033 | 17.291 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 211 | CYS | 0 | -0.100 | -0.054 | 18.035 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 212 | ILE | 0 | -0.004 | 0.003 | 12.315 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 213 | MET | 0 | 0.020 | 0.019 | 15.752 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 214 | ALA | 0 | 0.002 | -0.002 | 17.969 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 215 | GLU | -1 | -0.826 | -0.888 | 14.712 | -0.925 | -0.925 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 216 | LEU | 0 | -0.008 | 0.004 | 12.875 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 217 | LEU | 0 | 0.028 | 0.020 | 16.678 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 218 | THR | 0 | -0.110 | -0.062 | 20.114 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 219 | GLY | 0 | 0.011 | 0.006 | 17.698 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 220 | ARG | 1 | 0.885 | 0.940 | 18.448 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 221 | THR | 0 | 0.009 | 0.012 | 16.801 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 222 | LEU | 0 | 0.009 | 0.019 | 18.883 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 223 | PHE | 0 | 0.001 | -0.018 | 20.956 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 224 | PRO | 0 | 0.028 | 0.012 | 20.571 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 225 | GLY | 0 | 0.029 | 0.019 | 21.629 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 226 | THR | 0 | -0.041 | -0.046 | 22.423 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 227 | ASP | -1 | -0.871 | -0.935 | 24.601 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 228 | HIS | 0 | 0.079 | 0.006 | 22.194 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 229 | ILE | 0 | -0.018 | 0.001 | 26.150 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 230 | ASP | -1 | -0.830 | -0.907 | 26.776 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 231 | GLN | 0 | 0.023 | 0.008 | 21.827 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 232 | LEU | 0 | 0.000 | -0.008 | 25.909 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 233 | LYS | 1 | 0.936 | 0.965 | 28.520 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 234 | LEU | 0 | -0.039 | -0.010 | 25.030 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 235 | ILE | 0 | 0.020 | 0.015 | 24.262 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 236 | LEU | 0 | 0.008 | -0.006 | 27.652 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 237 | ARG | 1 | 0.902 | 0.976 | 28.408 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 238 | LEU | 0 | 0.009 | 0.011 | 26.422 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 239 | VAL | 0 | -0.003 | -0.013 | 28.024 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 240 | GLY | 0 | 0.009 | 0.020 | 31.152 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 241 | THR | 0 | 0.014 | 0.013 | 33.582 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 242 | PRO | 0 | -0.020 | -0.019 | 34.649 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 243 | GLY | 0 | 0.059 | 0.049 | 36.623 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 244 | ALA | 0 | 0.020 | -0.009 | 39.217 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 245 | GLU | -1 | -0.947 | -0.981 | 37.805 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 246 | LEU | 0 | 0.046 | 0.026 | 32.727 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 247 | LEU | 0 | 0.009 | -0.007 | 36.474 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 248 | LYS | 1 | 0.906 | 0.951 | 38.671 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 249 | LYS | 1 | 0.750 | 0.815 | 33.653 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 250 | ILE | 0 | -0.035 | 0.005 | 34.198 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 251 | SER | 0 | 0.002 | 0.000 | 35.218 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 252 | SER | 0 | 0.019 | 0.000 | 34.806 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 253 | GLU | -1 | -0.751 | -0.871 | 36.776 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 254 | SER | 0 | -0.029 | -0.006 | 36.527 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 255 | ALA | 0 | 0.031 | 0.012 | 34.277 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 256 | ARG | 1 | 0.863 | 0.916 | 36.022 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 257 | ASN | 0 | 0.035 | 0.018 | 38.759 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 258 | TYR | 0 | -0.019 | 0.019 | 33.587 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 259 | ILE | 0 | 0.028 | -0.002 | 33.929 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 260 | GLN | 0 | -0.037 | -0.028 | 37.604 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 261 | SER | 0 | -0.046 | -0.037 | 40.683 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 262 | LEU | 0 | -0.067 | -0.016 | 35.037 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 263 | THR | 0 | -0.020 | -0.008 | 39.432 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 264 | GLN | 0 | -0.048 | -0.032 | 38.832 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 265 | MET | 0 | 0.001 | -0.017 | 35.167 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 266 | PRO | 0 | -0.024 | 0.006 | 37.752 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 267 | LYS | 1 | 0.887 | 0.951 | 32.479 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 268 | MET | 0 | -0.043 | -0.016 | 32.241 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 269 | ASN | 0 | -0.001 | -0.010 | 33.545 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 270 | PHE | 0 | 0.072 | 0.026 | 26.919 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 271 | ALA | 0 | 0.017 | 0.017 | 30.259 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 272 | ASN | 0 | -0.030 | -0.019 | 32.486 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 273 | VAL | 0 | -0.024 | -0.004 | 27.580 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 274 | PHE | 0 | -0.035 | -0.023 | 23.461 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 275 | ILE | 0 | 0.003 | -0.001 | 27.878 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 276 | GLY | 0 | -0.049 | -0.020 | 28.609 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 277 | ALA | 0 | -0.028 | -0.004 | 25.936 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 278 | ASN | 0 | 0.048 | 0.013 | 26.005 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 279 | PRO | 0 | 0.039 | 0.002 | 27.856 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 280 | LEU | 0 | 0.006 | 0.004 | 27.624 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 281 | ALA | 0 | 0.051 | 0.026 | 24.006 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 282 | VAL | 0 | -0.032 | -0.022 | 25.586 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 283 | ASP | -1 | -0.820 | -0.851 | 27.898 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 284 | LEU | 0 | 0.038 | 0.016 | 22.429 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 285 | LEU | 0 | 0.027 | -0.008 | 21.713 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 286 | GLU | -1 | -0.855 | -0.946 | 25.294 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 287 | LYS | 1 | 0.818 | 0.888 | 27.933 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 288 | MET | 0 | -0.039 | -0.006 | 20.464 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 289 | LEU | 0 | -0.030 | -0.006 | 22.264 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 290 | VAL | 0 | 0.014 | 0.016 | 26.083 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 291 | LEU | 0 | -0.007 | 0.004 | 28.577 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 292 | ASP | -1 | -0.807 | -0.880 | 29.672 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 293 | SER | 0 | 0.057 | 0.019 | 26.346 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 294 | ASP | -1 | -0.857 | -0.894 | 27.972 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 295 | LYS | 1 | 0.830 | 0.911 | 30.470 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 296 | ARG | 1 | 0.719 | 0.847 | 24.254 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 297 | ILE | 0 | -0.017 | 0.016 | 25.015 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 298 | THR | 0 | 0.045 | 0.005 | 24.098 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 299 | ALA | 0 | 0.077 | 0.029 | 19.925 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 300 | ALA | 0 | 0.017 | 0.005 | 21.880 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 301 | GLN | 0 | -0.008 | -0.011 | 24.185 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 302 | ALA | 0 | -0.017 | -0.017 | 23.108 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 303 | LEU | 0 | -0.011 | -0.003 | 20.134 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 304 | ALA | 0 | 0.037 | 0.039 | 24.066 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 305 | HIS | 0 | -0.102 | -0.063 | 26.057 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 306 | ALA | 0 | 0.034 | -0.002 | 26.965 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 307 | TYR | 0 | -0.094 | -0.061 | 21.015 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 308 | PHE | 0 | 0.001 | 0.000 | 19.898 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 309 | ALA | 0 | 0.002 | 0.008 | 24.213 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 310 | GLN | 0 | -0.047 | -0.013 | 23.041 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 311 | TYR | 0 | -0.028 | -0.032 | 19.685 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 312 | HIS | 0 | -0.104 | -0.060 | 22.919 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 313 | ASP | -1 | -0.808 | -0.893 | 23.871 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 314 | PRO | 0 | -0.078 | -0.036 | 24.341 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 315 | ASP | -1 | -0.970 | -0.983 | 26.102 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 316 | ASP | -1 | -0.921 | -0.954 | 20.643 | 0.763 | 0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 317 | GLU | -1 | -0.789 | -0.859 | 20.339 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 318 | PRO | 0 | 0.012 | 0.027 | 18.224 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 319 | VAL | 0 | -0.036 | -0.033 | 19.110 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 320 | ALA | 0 | -0.035 | -0.023 | 15.818 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 321 | ASP | -1 | -0.892 | -0.936 | 17.271 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 322 | PRO | 0 | -0.030 | -0.028 | 17.660 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 323 | TYR | 0 | 0.024 | 0.019 | 12.623 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 324 | ASP | -1 | -0.850 | -0.903 | 17.215 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 325 | GLN | 0 | 0.013 | -0.015 | 16.057 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 326 | SER | 0 | -0.036 | -0.017 | 18.019 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 327 | PHE | 0 | -0.004 | -0.012 | 13.808 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 328 | GLU | -1 | -0.715 | -0.840 | 15.462 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 329 | SER | 0 | -0.093 | -0.029 | 19.162 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 330 | ARG | 1 | 0.898 | 0.949 | 21.785 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 331 | ASP | -1 | -0.901 | -0.945 | 22.210 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 332 | LEU | 0 | -0.007 | -0.006 | 21.093 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 333 | LEU | 0 | 0.013 | -0.004 | 23.608 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 334 | ILE | 0 | -0.011 | -0.018 | 20.134 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 335 | ASP | -1 | -0.868 | -0.943 | 20.485 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 336 | GLU | -1 | -0.891 | -0.932 | 21.633 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 337 | TRP | 0 | 0.001 | -0.009 | 17.296 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 338 | LYS | 1 | 0.884 | 0.971 | 16.876 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 339 | SER | 0 | 0.032 | 0.006 | 17.080 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 340 | LEU | 0 | -0.004 | 0.017 | 17.396 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 341 | THR | 0 | -0.039 | -0.032 | 11.726 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 342 | TYR | 0 | 0.012 | -0.009 | 13.480 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 343 | ASP | -1 | -0.882 | -0.941 | 15.504 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 344 | GLU | -1 | -0.909 | -0.961 | 12.153 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 345 | VAL | 0 | -0.015 | 0.004 | 10.437 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 346 | ILE | 0 | -0.039 | -0.010 | 12.252 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 347 | SER | 0 | -0.028 | -0.014 | 15.301 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 348 | PHE | 0 | -0.037 | -0.007 | 8.934 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 349 | VAL | 0 | -0.022 | -0.008 | 12.793 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 350 | PRO | 0 | -0.085 | -0.037 | 11.515 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 351 | PRO | -1 | -0.916 | -0.952 | 10.776 | 0.898 | 0.898 | 0.000 | 0.000 | 0.000 | 0.000 |