FMODB ID: JLNN9
Calculation Name: 6XKI-A-MD433-76ns
Preferred Name:
Target Type:
Ligand Name: (3s,6z,8e,11s,15r)-15-amino-3-[(1e,3e,5e)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione
ligand 3-letter code: V6D
PDB ID: 6XKI
Chain ID: A
Base Structure: MD
Registration Date: 2023-09-19
Reference: Hironori Saito, Yuma Handa, Mingming Chen, Tilman Schneider-Poetsch, Yuichi Shichino, Mari Takahashi, Daniel Romo, Minoru Yoshida, Alois Frstner, Takuhiro Ito, Kaori Fukuzawa, Shintaro Iwasaki Pateamine A mediates RNA sequence-selective translation repression by anchoring eIF4A and DDX3 to GNG motifs, To be published.
Modeling method
Optimization | AMBER14SB |
---|---|
Restraint | OptAll(Heavy atoms were optimized with constraints.) |
Protonation | BaseStructure_original |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Manual |
Number of fragment | 400 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -7594421.543785 |
---|---|
FMO2-HF: Nuclear repulsion | 7425366.835772 |
FMO2-HF: Total energy | -169054.708013 |
FMO2-MP2: Total energy | -169532.046431 |
3D Structure
Ligand structure
V6D
Ligand Interaction
Ligand binding energy (frag 399-400 : frag 1-398)
"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. |
-278.426600 | -231.147796 | 48.793264 | -20.244714 | -75.827355 | 0.045070 |
Interactive mode: IFIE and PIEDA for fragment #399(:389:V6D)
Summations of interaction energy for
fragment #399(:389:V6D)
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. |
-51.491 | -18.734 | 31.916 | -14.002 | -50.67 | -0.036 |
Interaction energy analysis for fragmet #399(:389:V6D)
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
131 | 131 | PRO | 0 | 0.032 | 0.000 | 3.329 | -0.621 | 0.114 | 0.043 | -0.143 | -0.635 | 0.000 | |
132 | 132 | GLY | 0 | 0.014 | 0.018 | 2.177 | -2.427 | -0.231 | 3.813 | -3.061 | -2.948 | 0.003 | |
133 | 133 | ARG | 1 | 0.852 | 0.877 | 2.767 | 0.516 | -0.126 | 0.511 | 1.953 | -1.822 | -0.014 | |
134 | 134 | VAL | 0 | 0.032 | 0.015 | 5.289 | -0.331 | -0.212 | -0.001 | -0.008 | -0.110 | 0.000 | |
135 | 135 | PHE | 0 | -0.021 | -0.017 | 2.522 | -13.172 | -5.745 | 11.906 | -4.393 | -14.940 | 0.014 | |
136 | 136 | ASP | -1 | -0.814 | -0.872 | 2.766 | -6.103 | -4.022 | 0.340 | -0.661 | -1.760 | -0.001 | |
137 | 137 | MET | 0 | -0.023 | -0.020 | 3.562 | 0.151 | 0.364 | 0.014 | 0.042 | -0.270 | 0.000 | |
139 | 139 | ASN | 0 | -0.051 | -0.008 | 2.898 | -0.660 | 0.292 | 1.062 | -0.435 | -1.579 | -0.002 | |
140 | 140 | ARG | 1 | 0.819 | 0.883 | 4.925 | 1.734 | 1.829 | -0.001 | -0.004 | -0.090 | 0.000 | |
167 | 167 | GLN | 0 | 0.015 | -0.007 | 2.748 | -8.541 | -3.901 | 5.379 | -2.767 | -7.251 | 0.005 | |
168 | 168 | ILE | 0 | 0.041 | 0.012 | 3.348 | -2.895 | -2.421 | 0.201 | 0.662 | -1.336 | -0.006 | |
170 | 170 | ASP | -1 | -0.852 | -0.915 | 2.382 | -6.312 | -2.739 | 0.948 | -1.832 | -2.689 | -0.020 | |
171 | 171 | ILE | 0 | -0.052 | -0.027 | 3.703 | -0.143 | 0.836 | 0.109 | -0.146 | -0.942 | -0.001 | |
391 | 385 | A | 0 | -0.325 | -0.279 | 3.431 | -2.382 | -1.125 | 0.070 | -0.491 | -0.836 | -0.004 | |
392 | 385 | A | -1 | -0.445 | -0.581 | 2.939 | -3.109 | -1.421 | 0.214 | -0.600 | -1.301 | -0.002 | |
393 | 386 | A | 0 | -0.345 | -0.300 | 2.936 | -7.367 | -1.068 | 6.368 | -1.646 | -11.021 | -0.010 | |
394 | 386 | A | -1 | -0.529 | -0.616 | 2.429 | -0.889 | -0.218 | 0.940 | -0.472 | -1.140 | 0.002 | |
1 | 1 | GLU | 0 | -0.113 | -0.075 | 33.399 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
2 | 2 | ILE | 0 | 0.006 | 0.000 | 34.144 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
3 | 3 | VAL | 0 | 0.052 | 0.036 | 36.234 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
4 | 4 | ASP | -1 | -0.887 | -0.945 | 36.952 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | SER | 0 | -0.069 | -0.069 | 38.864 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | PHE | 0 | 0.037 | -0.009 | 32.606 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | ASP | -1 | -0.925 | -0.938 | 37.111 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | ASP | -1 | -0.838 | -0.904 | 39.715 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | MET | 0 | -0.160 | -0.073 | 33.737 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | ASN | 0 | -0.061 | -0.028 | 35.485 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | LEU | 0 | 0.009 | 0.009 | 31.267 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | SER | 0 | 0.005 | -0.005 | 32.999 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | GLU | -1 | -0.919 | -0.961 | 34.884 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | 0.045 | 0.016 | 34.141 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | LEU | 0 | 0.007 | 0.005 | 28.976 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | LEU | 0 | -0.013 | -0.012 | 32.256 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | ARG | 1 | 0.930 | 0.980 | 34.984 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | GLY | 0 | 0.047 | 0.026 | 31.486 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | ILE | 0 | -0.045 | -0.030 | 31.117 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | TYR | 0 | -0.005 | -0.013 | 32.703 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
21 | 21 | ALA | 0 | -0.037 | -0.014 | 34.013 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
22 | 22 | TYR | 0 | -0.037 | -0.011 | 26.182 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
23 | 23 | GLY | 0 | 0.001 | 0.001 | 32.306 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
24 | 24 | PHE | 0 | -0.090 | -0.033 | 28.726 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
25 | 25 | GLU | -1 | -0.895 | -0.956 | 34.706 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
26 | 26 | LYS | 1 | 0.952 | 0.967 | 36.705 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 | |
27 | 27 | PRO | 0 | 0.004 | 0.032 | 33.739 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
28 | 28 | SER | 0 | 0.040 | 0.001 | 31.072 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
29 | 29 | ALA | 0 | 0.026 | -0.006 | 33.615 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
30 | 30 | ILE | 0 | -0.024 | -0.020 | 27.709 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
31 | 31 | GLN | 0 | 0.012 | -0.003 | 28.320 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
32 | 32 | GLN | 0 | -0.015 | -0.003 | 30.924 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
33 | 33 | ARG | 1 | 0.929 | 0.964 | 31.000 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
34 | 34 | ALA | 0 | 0.024 | 0.014 | 26.853 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
35 | 35 | ILE | 0 | 0.043 | 0.037 | 27.667 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
36 | 36 | LEU | 0 | 0.048 | 0.022 | 28.887 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
37 | 37 | PRO | 0 | -0.067 | -0.035 | 27.747 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
38 | 38 | CYS | 0 | -0.015 | -0.001 | 24.576 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
39 | 39 | ILE | 0 | 0.050 | 0.031 | 25.516 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
40 | 40 | LYS | 1 | 0.878 | 0.938 | 28.044 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
41 | 41 | GLY | 0 | 0.049 | 0.027 | 24.763 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
42 | 42 | TYR | 0 | -0.045 | -0.015 | 24.288 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
43 | 43 | ASP | -1 | -0.820 | -0.902 | 20.732 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
44 | 44 | VAL | 0 | -0.053 | -0.037 | 21.437 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
45 | 45 | ILE | 0 | -0.002 | 0.008 | 19.717 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
46 | 46 | ALA | 0 | -0.012 | -0.007 | 22.126 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
47 | 47 | GLN | 0 | -0.035 | -0.030 | 22.941 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
48 | 48 | ALA | 0 | 0.008 | -0.006 | 25.086 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
49 | 49 | GLN | 0 | 0.059 | 0.018 | 25.781 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
50 | 50 | SER | 0 | 0.039 | 0.022 | 22.600 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
51 | 51 | GLY | 0 | 0.004 | 0.008 | 25.249 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
52 | 52 | THR | 0 | -0.054 | -0.031 | 27.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
53 | 53 | GLY | 0 | 0.057 | 0.037 | 27.564 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
54 | 54 | LYS | 1 | 0.741 | 0.859 | 19.486 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 | |
55 | 55 | THR | 0 | 0.049 | 0.018 | 20.417 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
56 | 56 | ALA | 0 | 0.055 | 0.020 | 22.311 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
57 | 57 | THR | 0 | 0.002 | 0.009 | 24.664 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
58 | 58 | PHE | 0 | 0.040 | 0.024 | 18.531 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
59 | 59 | ALA | 0 | 0.010 | 0.011 | 22.352 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
60 | 60 | ILE | 0 | 0.016 | -0.001 | 23.314 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
61 | 61 | SER | 0 | -0.004 | -0.016 | 24.119 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
62 | 62 | ILE | 0 | -0.025 | -0.003 | 18.899 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
63 | 63 | LEU | 0 | -0.009 | -0.015 | 23.156 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
64 | 64 | GLN | 0 | 0.035 | 0.018 | 26.008 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
65 | 65 | GLN | 0 | -0.097 | -0.052 | 23.754 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
66 | 66 | ILE | 0 | -0.074 | -0.020 | 22.686 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
67 | 67 | GLU | -1 | -0.896 | -0.939 | 26.139 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 | |
68 | 68 | LEU | 0 | 0.064 | 0.016 | 26.693 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
69 | 69 | ASP | -1 | -0.862 | -0.918 | 27.985 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 | |
70 | 70 | LEU | 0 | -0.089 | -0.041 | 22.825 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
71 | 71 | LYS | 1 | 0.910 | 0.947 | 22.948 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 | |
72 | 72 | ALA | 0 | -0.021 | 0.006 | 18.691 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
73 | 73 | THR | 0 | -0.040 | -0.026 | 15.706 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
74 | 74 | GLN | 0 | -0.031 | -0.025 | 17.495 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
75 | 75 | ALA | 0 | 0.005 | 0.003 | 17.684 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 | |
76 | 76 | LEU | 0 | -0.020 | -0.011 | 10.146 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 | |
77 | 77 | VAL | 0 | 0.004 | 0.009 | 13.994 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 | |
78 | 78 | LEU | 0 | -0.022 | -0.011 | 7.377 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
79 | 79 | ALA | 0 | 0.015 | 0.004 | 10.186 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
80 | 80 | PRO | 0 | 0.035 | 0.015 | 9.425 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 | |
81 | 81 | THR | 0 | 0.003 | 0.019 | 9.158 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 | |
82 | 82 | ARG | 1 | 0.871 | 0.898 | 7.740 | 0.916 | 0.916 | 0.000 | 0.000 | 0.000 | 0.000 | |
83 | 83 | GLU | -1 | -0.761 | -0.863 | 11.788 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 | |
84 | 84 | LEU | 0 | -0.026 | -0.011 | 14.280 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 | |
85 | 85 | ALA | 0 | 0.002 | 0.000 | 11.673 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
86 | 86 | GLN | 0 | 0.003 | -0.006 | 13.839 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
87 | 87 | GLN | 0 | -0.014 | -0.004 | 16.794 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
88 | 88 | ILE | 0 | 0.031 | 0.011 | 15.323 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
89 | 89 | GLN | 0 | 0.008 | 0.008 | 17.605 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
90 | 90 | LYS | 1 | 0.915 | 0.957 | 19.333 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 | |
91 | 91 | VAL | 0 | -0.011 | 0.008 | 21.974 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
92 | 92 | VAL | 0 | -0.004 | -0.011 | 19.779 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
93 | 93 | MET | 0 | -0.015 | -0.010 | 22.510 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
94 | 94 | ALA | 0 | -0.004 | 0.023 | 24.902 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
95 | 95 | LEU | 0 | -0.062 | -0.031 | 25.673 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
96 | 96 | GLY | 0 | 0.021 | -0.015 | 26.712 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
97 | 97 | ASP | -1 | -0.967 | -0.962 | 27.758 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 | |
98 | 98 | TYR | 0 | 0.003 | -0.021 | 29.922 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
99 | 99 | MET | 0 | -0.059 | -0.020 | 28.809 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
100 | 100 | GLY | 0 | 0.022 | 0.023 | 29.531 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
101 | 101 | ALA | 0 | -0.054 | -0.017 | 25.402 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
102 | 102 | SER | 0 | -0.014 | -0.011 | 22.197 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
103 | 103 | CYS | 0 | -0.037 | -0.028 | 18.769 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
104 | 104 | HIS | 0 | 0.028 | 0.009 | 13.752 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
105 | 105 | ALA | 0 | 0.011 | 0.004 | 14.689 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
106 | 106 | CYS | 0 | -0.041 | -0.001 | 9.690 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
107 | 107 | ILE | 0 | 0.001 | -0.001 | 9.696 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
108 | 108 | GLY | 0 | 0.014 | 0.021 | 7.719 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
109 | 109 | GLY | 0 | -0.025 | 0.003 | 8.300 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 | |
110 | 110 | THR | 0 | -0.013 | -0.016 | 10.540 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 | |
111 | 111 | ASN | 0 | 0.048 | 0.015 | 10.983 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 | |
112 | 112 | VAL | 0 | 0.101 | 0.053 | 7.572 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 | |
113 | 113 | ARG | 1 | 0.943 | 0.981 | 10.897 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 | |
114 | 114 | ALA | 0 | 0.004 | -0.007 | 13.650 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
115 | 115 | GLU | -1 | -0.740 | -0.858 | 10.717 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 | |
116 | 116 | VAL | 0 | -0.030 | -0.020 | 10.930 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
117 | 117 | GLN | 0 | -0.044 | -0.027 | 13.613 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
118 | 118 | LYS | 1 | 0.822 | 0.917 | 16.148 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 | |
119 | 119 | LEU | 0 | 0.017 | -0.007 | 12.174 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
120 | 120 | GLN | 0 | -0.086 | -0.056 | 15.774 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 | |
121 | 121 | MET | 0 | -0.049 | -0.019 | 18.449 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
122 | 122 | GLU | -1 | -0.875 | -0.912 | 19.220 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 | |
123 | 123 | ALA | 0 | -0.034 | -0.011 | 19.580 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
124 | 124 | PRO | 0 | 0.024 | 0.024 | 17.215 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
125 | 125 | HIS | 0 | 0.058 | 0.026 | 19.047 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
126 | 126 | ILE | 0 | -0.023 | -0.007 | 18.216 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
127 | 127 | ILE | 0 | -0.003 | -0.010 | 12.392 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
128 | 128 | VAL | 0 | 0.035 | 0.013 | 13.481 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
129 | 129 | GLY | 0 | 0.022 | 0.000 | 10.098 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 | |
130 | 130 | THR | 0 | 0.006 | -0.006 | 6.280 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 | |
138 | 138 | LEU | 0 | -0.010 | 0.001 | 6.313 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 | |
141 | 141 | ARG | 1 | 0.884 | 0.946 | 7.395 | 0.644 | 0.644 | 0.000 | 0.000 | 0.000 | 0.000 | |
142 | 142 | TYR | 0 | 0.032 | 0.022 | 9.877 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 | |
143 | 143 | LEU | 0 | 0.020 | 0.032 | 9.774 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 | |
144 | 144 | SER | 0 | 0.020 | -0.012 | 10.595 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
145 | 145 | PRO | 0 | 0.027 | 0.017 | 12.351 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
146 | 146 | LYS | 1 | 0.879 | 0.931 | 15.263 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 | |
147 | 147 | TYR | 0 | -0.014 | -0.003 | 16.507 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
148 | 148 | ILE | 0 | -0.006 | 0.010 | 13.387 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
149 | 149 | LYS | 1 | 0.977 | 0.989 | 17.637 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 | |
150 | 150 | MET | 0 | -0.029 | 0.006 | 18.473 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
151 | 151 | PHE | 0 | -0.001 | -0.015 | 9.683 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
152 | 152 | VAL | 0 | 0.005 | 0.003 | 14.916 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
153 | 153 | LEU | 0 | -0.005 | -0.011 | 10.775 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
154 | 154 | ASP | -1 | -0.767 | -0.883 | 14.183 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 | |
155 | 155 | GLU | -1 | -0.826 | -0.902 | 14.162 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 | |
156 | 156 | ALA | 0 | 0.009 | -0.003 | 14.300 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
157 | 157 | ASP | -1 | -0.771 | -0.820 | 14.604 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
158 | 158 | GLU | -1 | -0.907 | -0.949 | 12.551 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
159 | 159 | MET | 0 | -0.066 | -0.043 | 8.090 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
160 | 160 | LEU | 0 | -0.033 | -0.022 | 10.159 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 | |
161 | 161 | SER | 0 | 0.042 | 0.032 | 12.427 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
162 | 162 | ARG | 1 | 0.760 | 0.854 | 11.132 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 | |
163 | 163 | GLY | 0 | 0.067 | 0.055 | 8.582 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 | |
164 | 164 | PHE | 0 | -0.052 | -0.023 | 5.514 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 | |
165 | 165 | LYS | 1 | 0.936 | 0.980 | 7.318 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 | |
166 | 166 | ASP | -1 | -0.932 | -0.959 | 5.280 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 | |
169 | 169 | TYR | 0 | 0.026 | 0.008 | 6.142 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 | |
172 | 172 | PHE | 0 | 0.017 | 0.007 | 5.626 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 | |
173 | 173 | GLN | 0 | -0.038 | -0.024 | 7.896 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 | |
174 | 174 | LYS | 1 | 0.822 | 0.918 | 5.965 | -1.359 | -1.359 | 0.000 | 0.000 | 0.000 | 0.000 | |
175 | 175 | LEU | 0 | 0.009 | 0.015 | 10.071 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 | |
176 | 176 | ASN | 0 | -0.003 | -0.003 | 12.919 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 | |
177 | 177 | SER | 0 | 0.013 | 0.009 | 16.457 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
178 | 178 | ASN | 0 | -0.064 | -0.022 | 17.590 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
179 | 179 | THR | 0 | -0.031 | -0.020 | 15.322 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
180 | 180 | GLN | 0 | -0.010 | -0.005 | 18.260 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
181 | 181 | VAL | 0 | -0.026 | -0.021 | 15.280 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
182 | 182 | VAL | 0 | -0.003 | -0.005 | 17.560 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
183 | 183 | LEU | 0 | 0.002 | 0.001 | 15.270 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
184 | 184 | LEU | 0 | -0.028 | -0.020 | 17.767 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
185 | 185 | SER | 0 | -0.010 | -0.031 | 18.133 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
186 | 186 | ALA | 0 | 0.014 | 0.016 | 20.352 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
187 | 187 | THR | 0 | -0.020 | -0.011 | 20.172 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
188 | 188 | MET | 0 | 0.002 | -0.017 | 18.517 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
189 | 189 | PRO | 0 | 0.061 | 0.049 | 20.162 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
190 | 190 | SER | 0 | 0.015 | -0.004 | 21.524 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
191 | 191 | ASP | -1 | -0.904 | -0.949 | 20.057 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 | |
192 | 192 | VAL | 0 | 0.019 | 0.011 | 16.176 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
193 | 193 | LEU | 0 | -0.022 | -0.018 | 17.503 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
194 | 194 | GLU | -1 | -0.877 | -0.917 | 19.281 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 | |
195 | 195 | VAL | 0 | -0.016 | 0.002 | 12.708 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
196 | 196 | THR | 0 | 0.024 | -0.007 | 14.913 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
197 | 197 | LYS | 1 | 0.791 | 0.887 | 16.441 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 | |
198 | 198 | LYS | 1 | 0.875 | 0.961 | 9.737 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 | |
199 | 199 | PHE | 0 | -0.036 | -0.011 | 9.520 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
200 | 200 | MET | 0 | 0.004 | -0.001 | 14.419 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
201 | 201 | ARG | 1 | 0.962 | 0.986 | 18.194 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 | |
202 | 202 | ASP | -1 | -0.969 | -0.984 | 21.418 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 | |
203 | 203 | PRO | 0 | 0.006 | 0.017 | 21.042 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
204 | 204 | ILE | 0 | -0.020 | -0.020 | 23.594 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
205 | 205 | ARG | 1 | 0.941 | 0.968 | 23.740 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 | |
206 | 206 | ILE | 0 | -0.013 | -0.011 | 25.978 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
207 | 207 | LEU | 0 | 0.003 | 0.002 | 23.857 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
208 | 208 | VAL | 0 | -0.008 | -0.004 | 27.774 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
209 | 209 | LYS | 1 | 0.984 | 0.994 | 28.832 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
210 | 210 | LYS | 1 | 0.883 | 0.920 | 28.244 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
211 | 211 | GLU | -1 | -0.868 | -0.940 | 29.915 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
212 | 212 | GLU | -1 | -0.933 | -0.950 | 32.381 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
213 | 213 | LEU | 0 | -0.110 | -0.047 | 26.534 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
214 | 214 | THR | 0 | 0.030 | 0.018 | 30.448 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
215 | 215 | LEU | 0 | -0.019 | -0.006 | 29.181 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
216 | 216 | GLU | -1 | -0.853 | -0.930 | 33.502 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
217 | 217 | GLY | 0 | -0.097 | -0.041 | 35.611 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
218 | 218 | ILE | 0 | -0.072 | -0.042 | 30.492 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
219 | 219 | ARG | 1 | 0.799 | 0.890 | 34.685 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 | |
220 | 220 | GLN | 0 | 0.024 | 0.011 | 30.887 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
221 | 221 | PHE | 0 | 0.063 | 0.028 | 34.963 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
222 | 222 | TYR | 0 | -0.059 | -0.036 | 34.725 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
223 | 223 | ILE | 0 | 0.077 | 0.041 | 36.233 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
224 | 224 | ASN | 0 | -0.014 | -0.012 | 36.835 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
225 | 225 | VAL | 0 | 0.001 | -0.001 | 34.750 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
226 | 226 | GLU | -1 | -0.858 | -0.908 | 38.138 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
227 | 227 | ARG | 1 | 0.886 | 0.923 | 36.905 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
228 | 228 | GLU | -1 | -0.756 | -0.877 | 30.370 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
229 | 229 | GLU | -1 | -0.990 | -1.003 | 34.270 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
230 | 230 | TRP | 0 | 0.028 | 0.022 | 36.542 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
231 | 231 | LYS | 1 | 0.803 | 0.893 | 29.225 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
232 | 232 | LEU | 0 | 0.010 | -0.002 | 34.049 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
233 | 233 | ASP | -1 | -0.796 | -0.895 | 35.383 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 | |
234 | 234 | THR | 0 | -0.025 | -0.003 | 36.455 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
235 | 235 | LEU | 0 | -0.012 | -0.018 | 31.684 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
236 | 236 | CYS | 0 | -0.046 | 0.001 | 35.735 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
237 | 237 | ASP | -1 | -0.862 | -0.913 | 38.532 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
238 | 238 | LEU | 0 | -0.023 | -0.019 | 35.100 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
239 | 239 | TYR | 0 | -0.050 | -0.030 | 33.357 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
240 | 240 | GLU | -1 | -0.928 | -0.946 | 37.962 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 | |
241 | 241 | THR | 0 | -0.030 | -0.027 | 36.928 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
242 | 242 | LEU | 0 | 0.013 | 0.011 | 33.648 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
243 | 243 | THR | 0 | -0.041 | -0.031 | 37.196 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
244 | 244 | ILE | 0 | -0.004 | 0.009 | 39.490 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
245 | 245 | THR | 0 | -0.097 | -0.061 | 34.652 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
246 | 246 | GLN | 0 | 0.002 | 0.009 | 28.887 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
247 | 247 | ALA | 0 | 0.007 | -0.008 | 30.755 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
248 | 248 | VAL | 0 | -0.015 | -0.012 | 24.026 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
249 | 249 | ILE | 0 | 0.009 | 0.004 | 26.159 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
250 | 250 | PHE | 0 | 0.013 | 0.011 | 20.260 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
251 | 251 | ILE | 0 | -0.019 | -0.015 | 22.452 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
252 | 252 | ASN | 0 | 0.022 | -0.005 | 21.027 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
253 | 253 | THR | 0 | -0.036 | -0.013 | 19.495 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
254 | 254 | ARG | 1 | 0.910 | 0.933 | 12.870 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 | |
255 | 255 | ARG | 1 | 0.954 | 0.977 | 19.721 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
256 | 256 | LYS | 1 | 0.806 | 0.882 | 22.683 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
257 | 257 | VAL | 0 | 0.031 | 0.021 | 21.418 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
258 | 258 | ASP | -1 | -0.824 | -0.896 | 22.276 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 | |
259 | 259 | TRP | 0 | -0.049 | -0.016 | 25.085 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
260 | 260 | LEU | 0 | -0.005 | -0.012 | 27.777 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
261 | 261 | THR | 0 | -0.009 | -0.023 | 26.540 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
262 | 262 | GLU | -1 | -0.945 | -0.965 | 29.126 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
263 | 263 | LYS | 1 | 0.871 | 0.940 | 31.208 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
264 | 264 | MET | 0 | -0.003 | -0.010 | 32.209 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
265 | 265 | HIS | 0 | 0.013 | 0.009 | 32.741 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
266 | 266 | ALA | 0 | -0.042 | -0.018 | 34.642 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
267 | 267 | ARG | 1 | 0.750 | 0.834 | 37.072 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
268 | 268 | ASP | -1 | -0.925 | -0.943 | 38.541 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 | |
269 | 269 | PHE | 0 | -0.015 | -0.008 | 36.103 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
270 | 270 | THR | 0 | -0.017 | -0.009 | 34.099 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
271 | 271 | VAL | 0 | -0.002 | 0.006 | 29.363 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
272 | 272 | SER | 0 | 0.007 | 0.005 | 26.914 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
273 | 273 | ALA | 0 | 0.025 | 0.012 | 24.228 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
274 | 274 | MET | 0 | -0.025 | -0.013 | 17.124 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
275 | 275 | HIS | 0 | 0.022 | -0.018 | 17.248 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
276 | 276 | GLY | 0 | 0.024 | -0.007 | 13.081 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
277 | 277 | ASP | -1 | -1.028 | -1.004 | 12.953 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 | |
278 | 278 | MET | 0 | -0.035 | 0.022 | 14.964 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
279 | 279 | ASP | -1 | -0.873 | -0.949 | 15.200 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 | |
280 | 280 | GLN | 0 | -0.007 | -0.017 | 13.279 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
281 | 281 | LYS | 1 | 0.840 | 0.897 | 15.815 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 | |
282 | 282 | GLU | -1 | -0.823 | -0.898 | 19.165 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 | |
283 | 283 | ARG | 1 | 0.769 | 0.835 | 11.552 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 | |
284 | 284 | ASP | -1 | -0.852 | -0.901 | 18.678 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 | |
285 | 285 | VAL | 0 | -0.017 | -0.015 | 20.388 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
286 | 286 | ILE | 0 | 0.031 | 0.023 | 21.701 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
287 | 287 | MET | 0 | 0.015 | 0.016 | 19.420 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
288 | 288 | ARG | 1 | 0.801 | 0.889 | 22.821 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 | |
289 | 289 | GLU | -1 | -0.803 | -0.877 | 25.293 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 | |
290 | 290 | PHE | 0 | 0.006 | 0.019 | 25.006 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
291 | 291 | ARG | 1 | 0.848 | 0.896 | 20.191 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 | |
292 | 292 | SER | 0 | -0.084 | -0.048 | 26.991 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
293 | 293 | GLY | 0 | -0.023 | -0.013 | 30.071 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
294 | 294 | SER | 0 | -0.098 | -0.036 | 31.653 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
295 | 295 | SER | 0 | 0.008 | -0.004 | 28.434 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
296 | 296 | ARG | 1 | 0.878 | 0.933 | 30.727 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 | |
297 | 297 | VAL | 0 | 0.002 | -0.017 | 29.698 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
298 | 298 | LEU | 0 | -0.016 | 0.014 | 22.397 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
299 | 299 | ILE | 0 | 0.005 | -0.001 | 24.684 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
300 | 300 | THR | 0 | -0.024 | -0.034 | 19.513 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
301 | 301 | THR | 0 | 0.036 | 0.001 | 16.407 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
302 | 302 | ASP | -1 | -0.796 | -0.885 | 16.412 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 | |
303 | 303 | LEU | 0 | -0.022 | 0.009 | 13.139 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
304 | 304 | LEU | 0 | -0.019 | -0.023 | 15.269 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
305 | 305 | ALA | 0 | 0.027 | 0.015 | 17.583 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
306 | 306 | ARG | 1 | 0.815 | 0.865 | 15.736 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 | |
307 | 307 | GLY | 0 | 0.039 | 0.011 | 17.769 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
308 | 308 | ILE | 0 | -0.007 | 0.008 | 17.372 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
309 | 309 | ASP | -1 | -0.838 | -0.884 | 20.725 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 | |
310 | 310 | VAL | 0 | 0.017 | -0.006 | 24.239 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
311 | 311 | GLN | 0 | 0.004 | -0.006 | 26.610 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
312 | 312 | GLN | 0 | 0.005 | -0.003 | 30.131 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
313 | 313 | VAL | 0 | -0.014 | 0.006 | 27.685 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
314 | 314 | SER | 0 | -0.018 | -0.017 | 30.700 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
315 | 315 | LEU | 0 | 0.020 | 0.022 | 32.185 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
316 | 316 | VAL | 0 | 0.014 | 0.011 | 27.042 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
317 | 317 | ILE | 0 | 0.021 | 0.003 | 28.690 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
318 | 318 | ASN | 0 | 0.006 | -0.002 | 25.861 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
319 | 319 | TYR | 0 | 0.065 | 0.023 | 27.568 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
320 | 320 | ASP | -1 | -0.769 | -0.869 | 25.194 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
321 | 321 | LEU | 0 | 0.013 | 0.011 | 26.044 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
322 | 322 | PRO | 0 | -0.013 | 0.024 | 22.564 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
323 | 323 | THR | 0 | 0.048 | 0.008 | 22.769 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
324 | 324 | ASN | 0 | -0.002 | -0.002 | 19.997 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
325 | 325 | ARG | 1 | 0.937 | 0.953 | 22.264 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 | |
326 | 326 | GLU | -1 | -0.899 | -0.945 | 20.774 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
327 | 327 | ASN | 0 | -0.061 | -0.044 | 18.292 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
328 | 328 | TYR | 0 | 0.020 | -0.004 | 20.871 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
329 | 329 | ILE | 0 | -0.007 | -0.005 | 24.114 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
330 | 330 | HIS | 0 | -0.047 | -0.035 | 20.777 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
331 | 331 | ARG | 1 | 0.807 | 0.877 | 20.526 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 | |
332 | 332 | ILE | 0 | 0.005 | 0.006 | 23.647 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
333 | 333 | GLY | 0 | -0.013 | 0.005 | 25.471 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
334 | 334 | ARG | 1 | 0.778 | 0.880 | 21.490 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 | |
335 | 335 | GLY | 0 | 0.016 | 0.020 | 25.723 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
336 | 336 | GLY | 0 | 0.005 | -0.010 | 29.558 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
337 | 337 | ARG | 1 | 0.773 | 0.905 | 26.168 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 | |
338 | 338 | PHE | 0 | -0.026 | -0.033 | 30.613 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
339 | 339 | GLY | 0 | 0.026 | 0.021 | 33.004 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
340 | 340 | ARG | 1 | 0.875 | 0.959 | 33.528 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 | |
341 | 341 | LYS | 1 | 0.979 | 0.978 | 35.510 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 | |
342 | 342 | GLY | 0 | 0.095 | 0.060 | 34.022 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
343 | 343 | VAL | 0 | -0.016 | 0.013 | 33.809 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
344 | 344 | ALA | 0 | 0.003 | 0.008 | 30.645 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
345 | 345 | ILE | 0 | 0.030 | 0.016 | 31.699 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
346 | 346 | ASN | 0 | -0.006 | -0.006 | 30.083 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
347 | 347 | MET | 0 | 0.001 | 0.010 | 31.758 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
348 | 348 | VAL | 0 | -0.024 | -0.003 | 31.928 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
349 | 349 | THR | 0 | -0.010 | -0.032 | 32.906 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
350 | 350 | GLU | -1 | -0.896 | -0.958 | 35.217 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
351 | 351 | GLU | -1 | -0.928 | -0.947 | 32.067 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
352 | 352 | ASP | -1 | -0.823 | -0.883 | 30.030 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
353 | 353 | LYS | 1 | 0.951 | 0.985 | 32.379 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
354 | 354 | ARG | 1 | 0.838 | 0.908 | 33.995 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
355 | 355 | THR | 0 | 0.060 | 0.024 | 27.846 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
356 | 356 | LEU | 0 | 0.002 | 0.006 | 31.267 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
357 | 357 | ARG | 1 | 0.845 | 0.924 | 32.786 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
358 | 358 | ASP | -1 | -0.806 | -0.883 | 30.212 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 | |
359 | 359 | ILE | 0 | 0.008 | 0.001 | 27.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
360 | 360 | GLU | -1 | -0.817 | -0.902 | 30.957 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
361 | 361 | THR | 0 | -0.072 | -0.052 | 34.424 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
362 | 362 | PHE | 0 | -0.009 | 0.012 | 27.042 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
363 | 363 | TYR | 0 | -0.037 | -0.050 | 25.860 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
364 | 364 | ASN | 0 | -0.045 | -0.006 | 32.644 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
365 | 365 | THR | 0 | -0.018 | -0.019 | 35.255 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
366 | 366 | SER | 0 | -0.048 | -0.025 | 36.228 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
367 | 367 | ILE | 0 | -0.060 | -0.026 | 32.829 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
368 | 368 | GLU | -1 | -0.873 | -0.936 | 37.210 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
369 | 369 | GLU | -1 | -0.991 | -0.992 | 39.070 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
370 | 370 | MET | 0 | -0.044 | -0.031 | 38.736 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
371 | 371 | PRO | 0 | 0.016 | 0.018 | 40.691 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
372 | 372 | LEU | 0 | -0.033 | -0.015 | 42.909 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
373 | 373 | ASN | 0 | 0.007 | -0.007 | 44.538 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
374 | 374 | VAL | 0 | 0.050 | 0.020 | 41.335 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
375 | 375 | ALA | 0 | -0.058 | -0.034 | 43.486 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
376 | 376 | ASP | -1 | -0.902 | -0.947 | 45.669 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
377 | 377 | LEU | 0 | -0.079 | -0.021 | 37.996 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
378 | 378 | ILE | -1 | -0.871 | -0.924 | 38.041 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
379 | 379 | A | 0 | -0.365 | -0.301 | 16.267 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
380 | 379 | A | -1 | -0.520 | -0.623 | 11.084 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 | |
381 | 380 | G | 0 | -0.365 | -0.314 | 15.415 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
382 | 380 | G | -1 | -0.543 | -0.632 | 13.587 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 | |
383 | 381 | A | 0 | -0.377 | -0.316 | 16.613 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
384 | 381 | A | -1 | -0.591 | -0.672 | 17.048 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 | |
385 | 382 | G | 0 | -0.345 | -0.303 | 13.273 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 | |
386 | 382 | G | -1 | -0.518 | -0.647 | 16.107 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
387 | 383 | A | 0 | -0.350 | -0.303 | 10.229 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
388 | 383 | A | -1 | -0.462 | -0.565 | 11.188 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 | |
389 | 384 | A | 0 | -0.335 | -0.296 | 7.140 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 | |
390 | 384 | A | -1 | -0.473 | -0.587 | 7.336 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 | |
395 | 387 | A | 0 | -0.354 | -0.304 | 6.422 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 | |
396 | 387 | A | -1 | -0.629 | -0.673 | 6.353 | -0.656 | -0.656 | 0.000 | 0.000 | 0.000 | 0.000 | |
397 | 388 | G | 0 | -0.379 | -0.309 | 9.847 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 | |
398 | 388 | G | 0 | 0.265 | 0.195 | 8.257 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |