FMODB ID: 85RVY
Calculation Name: 6XKI-A-MD433-82ns
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 | -7636954.510147 |
---|---|
FMO2-HF: Nuclear repulsion | 7467750.175285 |
FMO2-HF: Total energy | -169204.334862 |
FMO2-MP2: Total energy | -169682.103501 |
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. |
-296.560106 | -245.216558 | 47.779881 | -22.499448 | -76.623981 | 0.094225 |
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. |
-61.284 | -21.729 | 31.773 | -16.99 | -54.339 | -0.072 |
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 | 0.036 | 0.006 | 3.240 | -0.790 | 0.024 | 0.060 | -0.173 | -0.701 | 0.000 | |
132 | 132 | GLY | 0 | 0.042 | 0.034 | 2.442 | -2.348 | 0.307 | 4.422 | -3.343 | -3.734 | -0.003 | |
133 | 133 | ARG | 1 | 0.817 | 0.876 | 2.544 | -0.551 | -1.747 | 1.154 | 2.327 | -2.285 | -0.018 | |
134 | 134 | VAL | 0 | 0.035 | 0.008 | 5.067 | -0.466 | -0.310 | -0.001 | -0.011 | -0.144 | 0.000 | |
135 | 135 | PHE | 0 | 0.035 | 0.011 | 2.595 | -12.260 | -4.865 | 7.296 | -3.655 | -11.036 | 0.014 | |
136 | 136 | ASP | -1 | -0.765 | -0.837 | 2.491 | -7.355 | -4.152 | 1.363 | -1.852 | -2.714 | -0.003 | |
137 | 137 | MET | 0 | -0.040 | -0.011 | 3.110 | 1.073 | 0.735 | 0.056 | 0.692 | -0.410 | 0.000 | |
139 | 139 | ASN | 0 | -0.107 | -0.062 | 2.712 | -0.631 | 0.604 | 1.175 | -0.575 | -1.834 | -0.003 | |
140 | 140 | ARG | 1 | 0.764 | 0.863 | 4.740 | 1.518 | 1.648 | -0.001 | -0.008 | -0.121 | 0.000 | |
167 | 167 | GLN | 0 | -0.011 | -0.003 | 2.511 | -9.930 | -4.538 | 5.531 | -2.959 | -7.964 | 0.004 | |
168 | 168 | ILE | 0 | 0.009 | -0.002 | 3.502 | -1.997 | -1.687 | 0.080 | 0.745 | -1.136 | -0.001 | |
170 | 170 | ASP | -1 | -0.849 | -0.914 | 2.544 | -11.283 | -6.137 | 1.377 | -2.990 | -3.533 | -0.036 | |
171 | 171 | ILE | 0 | -0.072 | -0.042 | 3.470 | -0.326 | 0.714 | 0.232 | -0.175 | -1.096 | 0.000 | |
391 | 385 | A | -1 | -0.460 | -0.572 | 2.705 | -3.536 | -1.281 | 0.644 | -0.982 | -1.917 | -0.006 | |
392 | 385 | A | 0 | -0.303 | -0.287 | 3.328 | -2.450 | -0.885 | 0.111 | -0.670 | -1.007 | -0.006 | |
393 | 386 | G | -1 | -0.568 | -0.671 | 2.647 | -1.014 | -0.001 | 0.515 | -0.422 | -1.106 | 0.003 | |
394 | 386 | G | 0 | -0.358 | -0.311 | 2.928 | -8.759 | -0.426 | 7.753 | -2.872 | -13.214 | -0.017 | |
398 | 388 | G | 0 | -0.317 | -0.267 | 3.916 | -1.472 | -1.025 | 0.006 | -0.067 | -0.387 | 0.000 | |
1 | 1 | GLU | 0 | -0.119 | -0.072 | 33.562 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
2 | 2 | ILE | 0 | 0.069 | 0.033 | 35.267 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
3 | 3 | VAL | 0 | -0.003 | -0.004 | 35.602 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
4 | 4 | ASP | -1 | -0.838 | -0.913 | 35.636 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | SER | 0 | 0.072 | 0.029 | 37.438 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | PHE | 0 | 0.000 | -0.016 | 31.189 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | ASP | -1 | -0.917 | -0.959 | 35.445 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | ASP | -1 | -0.880 | -0.930 | 38.747 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | MET | 0 | -0.178 | -0.091 | 31.957 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | ASN | 0 | -0.052 | -0.013 | 35.440 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | LEU | 0 | -0.013 | -0.003 | 30.822 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | SER | 0 | 0.044 | 0.021 | 32.604 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | GLU | -1 | -0.845 | -0.934 | 34.521 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.076 | -0.042 | 33.535 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | LEU | 0 | 0.036 | 0.024 | 28.788 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | LEU | 0 | 0.008 | 0.008 | 32.346 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | ARG | 1 | 0.915 | 0.948 | 35.101 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | GLY | 0 | 0.044 | 0.032 | 32.457 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | ILE | 0 | -0.011 | -0.014 | 30.708 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | TYR | 0 | -0.025 | -0.025 | 32.803 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
21 | 21 | ALA | 0 | -0.027 | -0.017 | 34.929 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
22 | 22 | TYR | 0 | -0.042 | -0.012 | 26.891 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
23 | 23 | GLY | 0 | -0.019 | 0.004 | 32.895 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
24 | 24 | PHE | 0 | -0.075 | -0.043 | 28.490 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
25 | 25 | GLU | -1 | -0.865 | -0.923 | 33.223 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
26 | 26 | LYS | 1 | 0.831 | 0.903 | 33.713 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
27 | 27 | PRO | 0 | -0.030 | -0.003 | 32.140 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
28 | 28 | SER | 0 | 0.051 | 0.031 | 30.745 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
29 | 29 | ALA | 0 | 0.036 | 0.003 | 32.305 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
30 | 30 | ILE | 0 | -0.013 | 0.000 | 26.640 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
31 | 31 | GLN | 0 | 0.021 | -0.011 | 26.981 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
32 | 32 | GLN | 0 | -0.034 | -0.026 | 29.654 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
33 | 33 | ARG | 1 | 0.937 | 0.969 | 31.122 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
34 | 34 | ALA | 0 | 0.001 | 0.006 | 26.185 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
35 | 35 | ILE | 0 | 0.063 | 0.035 | 26.843 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
36 | 36 | LEU | 0 | 0.048 | 0.024 | 27.839 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
37 | 37 | PRO | 0 | -0.031 | -0.022 | 26.741 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
38 | 38 | CYS | 0 | -0.019 | -0.013 | 23.842 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
39 | 39 | ILE | 0 | 0.009 | 0.011 | 24.682 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
40 | 40 | LYS | 1 | 0.912 | 0.967 | 27.308 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
41 | 41 | GLY | 0 | 0.072 | 0.047 | 23.549 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
42 | 42 | TYR | 0 | -0.045 | -0.025 | 22.590 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
43 | 43 | ASP | -1 | -0.714 | -0.826 | 18.254 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 | |
44 | 44 | VAL | 0 | -0.029 | -0.020 | 20.136 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
45 | 45 | ILE | 0 | 0.000 | 0.009 | 19.453 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
46 | 46 | ALA | 0 | 0.022 | 0.001 | 21.742 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
47 | 47 | GLN | 0 | -0.003 | -0.004 | 22.959 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
48 | 48 | ALA | 0 | -0.007 | -0.006 | 24.101 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
49 | 49 | GLN | 0 | 0.027 | 0.003 | 24.533 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
50 | 50 | SER | 0 | 0.014 | 0.011 | 25.817 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
51 | 51 | GLY | 0 | 0.050 | 0.026 | 26.615 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
52 | 52 | THR | 0 | -0.034 | -0.022 | 27.302 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
53 | 53 | GLY | 0 | 0.042 | 0.030 | 26.286 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
54 | 54 | LYS | 1 | 0.807 | 0.891 | 18.990 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
55 | 55 | THR | 0 | 0.027 | -0.002 | 19.818 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
56 | 56 | ALA | 0 | 0.059 | 0.031 | 21.741 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
57 | 57 | THR | 0 | -0.007 | -0.009 | 24.086 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
58 | 58 | PHE | 0 | 0.034 | 0.024 | 17.939 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
59 | 59 | ALA | 0 | 0.007 | 0.014 | 22.068 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
60 | 60 | ILE | 0 | 0.016 | 0.008 | 23.117 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
61 | 61 | SER | 0 | -0.028 | -0.035 | 23.082 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
62 | 62 | ILE | 0 | -0.022 | -0.010 | 18.596 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
63 | 63 | LEU | 0 | 0.000 | -0.010 | 22.865 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
64 | 64 | GLN | 0 | 0.027 | 0.024 | 25.793 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
65 | 65 | GLN | 0 | -0.096 | -0.061 | 24.064 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
66 | 66 | ILE | 0 | -0.093 | -0.033 | 21.716 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
67 | 67 | GLU | -1 | -0.905 | -0.942 | 25.556 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 | |
68 | 68 | LEU | 0 | 0.019 | -0.010 | 26.655 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
69 | 69 | ASP | -1 | -0.907 | -0.952 | 28.427 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 | |
70 | 70 | LEU | 0 | -0.090 | -0.027 | 22.856 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
71 | 71 | LYS | 1 | 0.953 | 0.974 | 24.136 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 | |
72 | 72 | ALA | 0 | -0.020 | -0.024 | 19.518 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
73 | 73 | THR | 0 | 0.007 | 0.003 | 15.790 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
74 | 74 | GLN | 0 | -0.051 | -0.037 | 18.043 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
75 | 75 | ALA | 0 | -0.013 | -0.003 | 17.614 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
76 | 76 | LEU | 0 | -0.018 | 0.000 | 10.037 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
77 | 77 | VAL | 0 | -0.002 | 0.005 | 13.767 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
78 | 78 | LEU | 0 | -0.016 | -0.009 | 7.106 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
79 | 79 | ALA | 0 | 0.028 | 0.008 | 10.089 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
80 | 80 | PRO | 0 | 0.040 | 0.014 | 8.945 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 | |
81 | 81 | THR | 0 | -0.005 | -0.015 | 8.784 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 | |
82 | 82 | ARG | 1 | 0.887 | 0.913 | 7.668 | 0.868 | 0.868 | 0.000 | 0.000 | 0.000 | 0.000 | |
83 | 83 | GLU | -1 | -0.774 | -0.859 | 11.651 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 | |
84 | 84 | LEU | 0 | 0.018 | 0.013 | 13.833 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
85 | 85 | ALA | 0 | 0.020 | 0.007 | 11.795 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
86 | 86 | GLN | 0 | -0.030 | -0.033 | 13.967 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 | |
87 | 87 | GLN | 0 | 0.015 | 0.028 | 16.788 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
88 | 88 | ILE | 0 | 0.023 | 0.015 | 15.310 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
89 | 89 | GLN | 0 | 0.025 | 0.001 | 17.392 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
90 | 90 | LYS | 1 | 0.828 | 0.901 | 19.138 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 | |
91 | 91 | VAL | 0 | 0.007 | 0.012 | 22.088 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
92 | 92 | VAL | 0 | 0.001 | -0.008 | 19.743 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
93 | 93 | MET | 0 | -0.027 | -0.005 | 22.586 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
94 | 94 | ALA | 0 | 0.009 | 0.013 | 24.884 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
95 | 95 | LEU | 0 | -0.025 | -0.013 | 25.818 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
96 | 96 | GLY | 0 | 0.004 | -0.001 | 26.959 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
97 | 97 | ASP | -1 | -0.935 | -0.962 | 28.060 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 | |
98 | 98 | TYR | 0 | -0.030 | -0.005 | 30.521 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
99 | 99 | MET | 0 | -0.058 | -0.039 | 29.512 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
100 | 100 | GLY | 0 | 0.020 | 0.031 | 30.395 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
101 | 101 | ALA | 0 | -0.053 | -0.017 | 25.695 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
102 | 102 | SER | 0 | 0.002 | 0.004 | 23.276 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
103 | 103 | CYS | 0 | -0.051 | -0.044 | 18.783 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
104 | 104 | HIS | 0 | -0.020 | -0.024 | 14.120 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
105 | 105 | ALA | 0 | 0.008 | 0.002 | 14.146 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
106 | 106 | CYS | 0 | -0.047 | -0.001 | 9.451 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
107 | 107 | ILE | 0 | 0.015 | 0.004 | 9.417 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 | |
108 | 108 | GLY | 0 | 0.018 | 0.023 | 7.835 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
109 | 109 | GLY | 0 | 0.017 | 0.006 | 8.417 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 | |
110 | 110 | THR | 0 | -0.032 | -0.023 | 10.874 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 | |
111 | 111 | ASN | 0 | 0.008 | -0.003 | 11.444 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 | |
112 | 112 | VAL | 0 | 0.100 | 0.044 | 8.398 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 | |
113 | 113 | ARG | 1 | 0.835 | 0.905 | 11.613 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 | |
114 | 114 | ALA | 0 | -0.020 | -0.008 | 14.498 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 | |
115 | 115 | GLU | -1 | -0.759 | -0.862 | 10.799 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 | |
116 | 116 | VAL | 0 | 0.003 | 0.000 | 12.581 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 | |
117 | 117 | GLN | 0 | -0.011 | -0.017 | 14.946 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
118 | 118 | LYS | 1 | 0.946 | 0.986 | 17.281 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 | |
119 | 119 | LEU | 0 | -0.007 | -0.007 | 11.363 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
120 | 120 | GLN | 0 | -0.024 | -0.013 | 13.715 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
121 | 121 | MET | 0 | -0.076 | -0.040 | 16.393 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
122 | 122 | GLU | -1 | -0.908 | -0.954 | 19.849 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 | |
123 | 123 | ALA | 0 | -0.083 | -0.019 | 19.634 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
124 | 124 | PRO | 0 | 0.010 | 0.026 | 17.740 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
125 | 125 | HIS | 0 | 0.103 | 0.052 | 19.396 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
126 | 126 | ILE | 0 | -0.013 | -0.006 | 18.065 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
127 | 127 | ILE | 0 | 0.007 | 0.008 | 12.579 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
128 | 128 | VAL | 0 | 0.010 | 0.001 | 13.427 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 | |
129 | 129 | GLY | 0 | 0.033 | -0.002 | 10.093 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 | |
130 | 130 | THR | 0 | -0.022 | -0.020 | 6.242 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 | |
138 | 138 | LEU | 0 | 0.015 | 0.017 | 6.037 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 | |
141 | 141 | ARG | 1 | 0.895 | 0.942 | 6.308 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 | |
142 | 142 | TYR | 0 | -0.001 | -0.001 | 8.805 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 | |
143 | 143 | LEU | 0 | 0.066 | 0.041 | 9.681 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 | |
144 | 144 | SER | 0 | -0.027 | -0.019 | 10.393 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
145 | 145 | PRO | 0 | 0.070 | 0.019 | 10.815 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
146 | 146 | LYS | 1 | 0.877 | 0.934 | 13.045 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 | |
147 | 147 | TYR | 0 | 0.030 | 0.014 | 16.459 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
148 | 148 | ILE | 0 | -0.030 | 0.010 | 13.362 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
149 | 149 | LYS | 1 | 0.961 | 0.988 | 17.204 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 | |
150 | 150 | MET | 0 | -0.031 | 0.006 | 17.477 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
151 | 151 | PHE | 0 | 0.020 | -0.004 | 8.567 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
152 | 152 | VAL | 0 | 0.006 | 0.002 | 14.518 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
153 | 153 | LEU | 0 | 0.007 | 0.003 | 10.401 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
154 | 154 | ASP | -1 | -0.782 | -0.889 | 13.652 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 | |
155 | 155 | GLU | -1 | -0.834 | -0.915 | 13.718 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
156 | 156 | ALA | 0 | -0.004 | -0.008 | 14.119 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
157 | 157 | ASP | -1 | -0.787 | -0.846 | 14.166 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 | |
158 | 158 | GLU | -1 | -0.877 | -0.933 | 11.342 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 | |
159 | 159 | MET | 0 | -0.060 | -0.006 | 7.498 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 | |
160 | 160 | LEU | 0 | -0.007 | -0.012 | 10.026 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 | |
161 | 161 | SER | 0 | 0.014 | 0.003 | 11.359 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 | |
162 | 162 | ARG | 1 | 0.783 | 0.838 | 10.440 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 | |
163 | 163 | GLY | 0 | 0.061 | 0.038 | 7.841 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
164 | 164 | PHE | 0 | -0.021 | -0.003 | 5.361 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 | |
165 | 165 | LYS | 1 | 0.796 | 0.903 | 6.941 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 | |
166 | 166 | ASP | -1 | -0.835 | -0.911 | 4.914 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 | |
169 | 169 | TYR | 0 | 0.025 | 0.011 | 6.312 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 | |
172 | 172 | PHE | 0 | -0.030 | -0.023 | 5.508 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 | |
173 | 173 | GLN | 0 | -0.029 | -0.020 | 7.526 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 | |
174 | 174 | LYS | 1 | 0.863 | 0.960 | 6.117 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 | |
175 | 175 | LEU | 0 | -0.035 | -0.011 | 8.982 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 | |
176 | 176 | ASN | 0 | 0.016 | 0.009 | 11.679 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 | |
177 | 177 | SER | 0 | 0.062 | 0.043 | 15.003 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
178 | 178 | ASN | 0 | -0.062 | -0.040 | 16.261 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
179 | 179 | THR | 0 | -0.072 | -0.044 | 13.882 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
180 | 180 | GLN | 0 | -0.046 | -0.025 | 16.449 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
181 | 181 | VAL | 0 | -0.004 | -0.009 | 13.692 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
182 | 182 | VAL | 0 | -0.025 | -0.012 | 16.184 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
183 | 183 | LEU | 0 | 0.016 | 0.007 | 14.980 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
184 | 184 | LEU | 0 | -0.010 | -0.008 | 17.639 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
185 | 185 | SER | 0 | -0.023 | -0.038 | 18.048 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
186 | 186 | ALA | 0 | 0.050 | 0.042 | 20.178 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
187 | 187 | THR | 0 | -0.014 | -0.011 | 19.754 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
188 | 188 | MET | 0 | -0.017 | -0.022 | 18.233 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
189 | 189 | PRO | 0 | 0.062 | 0.035 | 18.795 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
190 | 190 | SER | 0 | 0.015 | 0.004 | 20.829 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
191 | 191 | ASP | -1 | -0.859 | -0.933 | 17.583 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 | |
192 | 192 | VAL | 0 | -0.006 | 0.004 | 15.696 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
193 | 193 | LEU | 0 | -0.007 | -0.006 | 17.436 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
194 | 194 | GLU | -1 | -0.845 | -0.899 | 19.016 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 | |
195 | 195 | VAL | 0 | -0.054 | -0.030 | 12.470 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
196 | 196 | THR | 0 | 0.001 | -0.030 | 14.640 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
197 | 197 | LYS | 1 | 0.786 | 0.889 | 16.095 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 | |
198 | 198 | LYS | 1 | 0.897 | 0.949 | 13.585 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 | |
199 | 199 | PHE | 0 | -0.023 | -0.005 | 11.499 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
200 | 200 | MET | 0 | -0.016 | 0.018 | 15.193 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
201 | 201 | ARG | 1 | 0.836 | 0.887 | 17.188 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 | |
202 | 202 | ASP | -1 | -0.981 | -0.986 | 20.507 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 | |
203 | 203 | PRO | 0 | -0.029 | 0.010 | 19.737 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
204 | 204 | ILE | 0 | 0.015 | -0.001 | 22.369 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
205 | 205 | ARG | 1 | 0.962 | 0.976 | 22.212 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 | |
206 | 206 | ILE | 0 | -0.067 | -0.028 | 25.703 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
207 | 207 | LEU | 0 | 0.002 | -0.001 | 24.388 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
208 | 208 | VAL | 0 | 0.007 | 0.000 | 27.763 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
209 | 209 | LYS | 1 | 0.908 | 0.968 | 28.857 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
210 | 210 | LYS | 1 | 0.981 | 0.979 | 26.968 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 | |
211 | 211 | GLU | -1 | -0.872 | -0.935 | 30.085 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
212 | 212 | GLU | -1 | -0.923 | -0.966 | 32.571 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
213 | 213 | LEU | 0 | -0.093 | -0.036 | 26.119 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
214 | 214 | THR | 0 | -0.026 | -0.011 | 29.494 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
215 | 215 | LEU | 0 | 0.034 | 0.021 | 27.359 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
216 | 216 | GLU | -1 | -0.878 | -0.936 | 31.741 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
217 | 217 | GLY | 0 | -0.064 | -0.028 | 34.151 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
218 | 218 | ILE | 0 | -0.047 | -0.024 | 30.426 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
219 | 219 | ARG | 1 | 0.948 | 0.984 | 33.916 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
220 | 220 | GLN | 0 | 0.043 | 0.017 | 31.354 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
221 | 221 | PHE | 0 | 0.040 | 0.017 | 34.345 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
222 | 222 | TYR | 0 | -0.050 | -0.024 | 34.224 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
223 | 223 | ILE | 0 | 0.072 | 0.034 | 35.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
224 | 224 | ASN | 0 | -0.007 | 0.000 | 36.090 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
225 | 225 | VAL | 0 | 0.029 | 0.006 | 34.446 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
226 | 226 | GLU | -1 | -0.861 | -0.892 | 37.774 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
227 | 227 | ARG | 1 | 0.848 | 0.887 | 35.907 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
228 | 228 | GLU | -1 | -0.747 | -0.872 | 29.471 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
229 | 229 | GLU | -1 | -0.979 | -0.997 | 33.104 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 | |
230 | 230 | TRP | 0 | 0.028 | 0.024 | 35.499 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
231 | 231 | LYS | 1 | 0.824 | 0.920 | 28.520 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
232 | 232 | LEU | 0 | 0.006 | 0.001 | 32.699 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
233 | 233 | ASP | -1 | -0.790 | -0.900 | 34.553 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
234 | 234 | THR | 0 | 0.003 | 0.004 | 36.008 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
235 | 235 | LEU | 0 | -0.040 | -0.034 | 31.531 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
236 | 236 | CYS | 0 | -0.072 | -0.041 | 35.520 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
237 | 237 | ASP | -1 | -0.890 | -0.927 | 38.499 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
238 | 238 | LEU | 0 | -0.040 | -0.022 | 34.956 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
239 | 239 | TYR | 0 | 0.020 | 0.017 | 34.206 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
240 | 240 | GLU | -1 | -0.882 | -0.926 | 37.970 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
241 | 241 | THR | 0 | 0.002 | -0.027 | 37.048 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
242 | 242 | LEU | 0 | -0.010 | -0.007 | 32.139 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
243 | 243 | THR | 0 | -0.098 | -0.048 | 35.856 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
244 | 244 | ILE | 0 | -0.042 | -0.010 | 38.883 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
245 | 245 | THR | 0 | -0.084 | -0.043 | 34.735 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
246 | 246 | GLN | 0 | -0.047 | -0.024 | 28.729 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
247 | 247 | ALA | 0 | 0.006 | -0.008 | 30.482 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
248 | 248 | VAL | 0 | -0.019 | -0.009 | 23.836 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
249 | 249 | ILE | 0 | -0.003 | 0.000 | 26.312 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
250 | 250 | PHE | 0 | 0.025 | 0.004 | 20.000 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
251 | 251 | ILE | 0 | -0.050 | -0.021 | 21.831 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
252 | 252 | ASN | 0 | 0.040 | 0.001 | 20.337 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
253 | 253 | THR | 0 | -0.053 | -0.016 | 18.688 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
254 | 254 | ARG | 1 | 0.963 | 0.950 | 12.597 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 | |
255 | 255 | ARG | 1 | 0.972 | 0.996 | 18.599 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
256 | 256 | LYS | 1 | 0.754 | 0.835 | 21.371 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
257 | 257 | VAL | 0 | 0.046 | 0.025 | 20.362 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
258 | 258 | ASP | -1 | -0.822 | -0.890 | 20.723 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 | |
259 | 259 | TRP | 0 | -0.031 | -0.008 | 23.620 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
260 | 260 | LEU | 0 | -0.017 | -0.022 | 26.395 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
261 | 261 | THR | 0 | -0.008 | -0.026 | 25.130 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
262 | 262 | GLU | -1 | -0.909 | -0.950 | 27.730 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 | |
263 | 263 | LYS | 1 | 0.863 | 0.947 | 30.442 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
264 | 264 | MET | 0 | -0.020 | -0.006 | 30.593 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
265 | 265 | HIS | 0 | 0.007 | -0.002 | 29.691 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
266 | 266 | ALA | 0 | -0.040 | -0.016 | 33.695 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
267 | 267 | ARG | 1 | 0.761 | 0.869 | 35.932 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
268 | 268 | ASP | -1 | -0.896 | -0.935 | 37.537 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 | |
269 | 269 | PHE | 0 | -0.034 | -0.013 | 34.462 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
270 | 270 | THR | 0 | -0.016 | -0.008 | 32.241 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
271 | 271 | VAL | 0 | -0.064 | -0.034 | 28.797 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
272 | 272 | SER | 0 | 0.031 | 0.018 | 26.120 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
273 | 273 | ALA | 0 | 0.032 | 0.010 | 23.447 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
274 | 274 | MET | 0 | -0.007 | -0.002 | 16.878 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
275 | 275 | HIS | 0 | 0.013 | -0.017 | 16.523 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
276 | 276 | GLY | 0 | 0.001 | -0.031 | 12.533 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
277 | 277 | ASP | -1 | -1.044 | -1.012 | 12.581 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 | |
278 | 278 | MET | 0 | -0.004 | 0.037 | 15.177 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 | |
279 | 279 | ASP | -1 | -0.847 | -0.940 | 15.533 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 | |
280 | 280 | GLN | 0 | -0.038 | -0.021 | 13.070 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 | |
281 | 281 | LYS | 1 | 0.890 | 0.932 | 15.779 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 | |
282 | 282 | GLU | -1 | -0.889 | -0.941 | 19.230 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 | |
283 | 283 | ARG | 1 | 0.785 | 0.839 | 11.450 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 | |
284 | 284 | ASP | -1 | -0.886 | -0.924 | 18.579 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 | |
285 | 285 | VAL | 0 | -0.003 | 0.004 | 20.040 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
286 | 286 | ILE | 0 | 0.038 | 0.023 | 21.832 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
287 | 287 | MET | 0 | 0.009 | 0.007 | 20.218 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
288 | 288 | ARG | 1 | 0.837 | 0.907 | 22.493 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 | |
289 | 289 | GLU | -1 | -0.892 | -0.937 | 24.968 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 | |
290 | 290 | PHE | 0 | 0.003 | 0.020 | 25.436 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
291 | 291 | ARG | 1 | 0.856 | 0.918 | 23.110 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 | |
292 | 292 | SER | 0 | -0.102 | -0.067 | 27.341 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
293 | 293 | GLY | 0 | -0.004 | 0.005 | 30.223 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
294 | 294 | SER | 0 | -0.035 | 0.005 | 30.817 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
295 | 295 | SER | 0 | 0.005 | -0.001 | 28.028 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
296 | 296 | ARG | 1 | 0.972 | 0.978 | 31.234 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 | |
297 | 297 | VAL | 0 | 0.025 | 0.004 | 30.136 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
298 | 298 | LEU | 0 | -0.013 | -0.005 | 23.050 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
299 | 299 | ILE | 0 | 0.008 | 0.015 | 23.606 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
300 | 300 | THR | 0 | -0.015 | -0.031 | 19.449 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
301 | 301 | THR | 0 | 0.044 | 0.010 | 15.894 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 | |
302 | 302 | ASP | -1 | -0.799 | -0.895 | 15.943 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
303 | 303 | LEU | 0 | -0.024 | 0.019 | 13.048 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
304 | 304 | LEU | 0 | 0.008 | -0.006 | 15.325 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
305 | 305 | ALA | 0 | 0.018 | 0.011 | 17.614 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
306 | 306 | ARG | 1 | 0.792 | 0.864 | 14.803 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
307 | 307 | GLY | 0 | 0.027 | 0.009 | 17.449 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
308 | 308 | ILE | 0 | -0.027 | -0.006 | 15.914 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
309 | 309 | ASP | -1 | -0.865 | -0.923 | 19.973 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 | |
310 | 310 | VAL | 0 | -0.004 | -0.021 | 23.198 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
311 | 311 | GLN | 0 | 0.027 | -0.003 | 25.839 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
312 | 312 | GLN | 0 | 0.043 | 0.031 | 29.133 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
313 | 313 | VAL | 0 | -0.040 | -0.003 | 27.104 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
314 | 314 | SER | 0 | -0.062 | -0.040 | 30.339 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
315 | 315 | LEU | 0 | 0.017 | 0.006 | 32.157 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
316 | 316 | VAL | 0 | 0.011 | 0.000 | 26.617 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
317 | 317 | ILE | 0 | 0.006 | 0.007 | 28.620 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
318 | 318 | ASN | 0 | -0.001 | -0.006 | 25.458 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
319 | 319 | TYR | 0 | 0.048 | 0.018 | 26.995 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
320 | 320 | ASP | -1 | -0.806 | -0.880 | 24.342 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
321 | 321 | LEU | 0 | 0.055 | 0.028 | 25.426 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
322 | 322 | PRO | 0 | -0.018 | 0.020 | 21.891 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
323 | 323 | THR | 0 | 0.049 | -0.003 | 21.662 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
324 | 324 | ASN | 0 | -0.001 | 0.012 | 17.830 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
325 | 325 | ARG | 1 | 0.966 | 0.987 | 20.938 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 | |
326 | 326 | GLU | -1 | -0.876 | -0.942 | 20.153 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 | |
327 | 327 | ASN | 0 | -0.039 | -0.032 | 17.502 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
328 | 328 | TYR | 0 | 0.018 | -0.001 | 19.960 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
329 | 329 | ILE | 0 | 0.012 | 0.005 | 23.174 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
330 | 330 | HIS | 0 | -0.045 | -0.025 | 19.640 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
331 | 331 | ARG | 1 | 0.803 | 0.879 | 20.135 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
332 | 332 | ILE | 0 | 0.001 | 0.001 | 23.069 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
333 | 333 | GLY | 0 | 0.007 | 0.023 | 24.854 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
334 | 334 | ARG | 1 | 0.786 | 0.891 | 21.214 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 | |
335 | 335 | GLY | 0 | 0.017 | 0.008 | 24.922 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
336 | 336 | GLY | 0 | 0.012 | -0.008 | 28.747 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
337 | 337 | ARG | 1 | 0.741 | 0.898 | 24.923 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 | |
338 | 338 | PHE | 0 | -0.038 | -0.033 | 29.718 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
339 | 339 | GLY | 0 | 0.026 | 0.020 | 31.601 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
340 | 340 | ARG | 1 | 0.849 | 0.928 | 33.585 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
341 | 341 | LYS | 1 | 0.927 | 0.951 | 34.289 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
342 | 342 | GLY | 0 | 0.104 | 0.055 | 32.810 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
343 | 343 | VAL | 0 | -0.050 | -0.009 | 33.151 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
344 | 344 | ALA | 0 | 0.012 | 0.008 | 30.244 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
345 | 345 | ILE | 0 | 0.021 | 0.013 | 31.638 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
346 | 346 | ASN | 0 | -0.009 | -0.011 | 29.560 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
347 | 347 | MET | 0 | 0.007 | 0.015 | 31.059 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
348 | 348 | VAL | 0 | -0.030 | -0.012 | 31.627 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
349 | 349 | THR | 0 | -0.023 | -0.034 | 32.083 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
350 | 350 | GLU | -1 | -0.853 | -0.940 | 34.684 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
351 | 351 | GLU | -1 | -0.891 | -0.928 | 31.170 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 | |
352 | 352 | ASP | -1 | -0.855 | -0.898 | 29.361 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
353 | 353 | LYS | 1 | 0.832 | 0.904 | 31.572 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
354 | 354 | ARG | 1 | 0.833 | 0.897 | 29.732 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
355 | 355 | THR | 0 | 0.050 | 0.031 | 26.986 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
356 | 356 | LEU | 0 | 0.018 | 0.013 | 29.895 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
357 | 357 | ARG | 1 | 0.856 | 0.920 | 31.967 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
358 | 358 | ASP | -1 | -0.878 | -0.917 | 28.785 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
359 | 359 | ILE | 0 | -0.058 | -0.028 | 26.926 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
360 | 360 | GLU | -1 | -0.781 | -0.884 | 29.786 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
361 | 361 | THR | 0 | -0.047 | -0.037 | 32.059 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
362 | 362 | PHE | 0 | -0.077 | -0.039 | 25.132 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
363 | 363 | TYR | 0 | -0.042 | -0.052 | 24.936 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
364 | 364 | ASN | 0 | -0.093 | -0.032 | 31.342 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
365 | 365 | THR | 0 | -0.018 | -0.006 | 34.536 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
366 | 366 | SER | 0 | -0.047 | -0.021 | 35.231 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
367 | 367 | ILE | 0 | -0.022 | -0.019 | 31.884 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
368 | 368 | GLU | -1 | -0.947 | -0.966 | 36.402 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
369 | 369 | GLU | -1 | -0.950 | -0.988 | 38.605 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
370 | 370 | MET | 0 | -0.016 | 0.002 | 38.570 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
371 | 371 | PRO | 0 | -0.007 | 0.006 | 40.436 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
372 | 372 | LEU | 0 | 0.016 | -0.011 | 43.288 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
373 | 373 | ASN | 0 | -0.075 | -0.038 | 45.772 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
374 | 374 | VAL | 0 | 0.027 | 0.016 | 38.963 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
375 | 375 | ALA | 0 | 0.018 | -0.005 | 41.075 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
376 | 376 | ASP | -1 | -0.870 | -0.926 | 42.357 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
377 | 377 | LEU | 0 | -0.139 | -0.068 | 40.779 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
378 | 378 | ILE | -1 | -0.831 | -0.868 | 36.724 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 | |
379 | 379 | A | -1 | -0.516 | -0.623 | 11.751 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 | |
380 | 379 | A | 0 | -0.352 | -0.303 | 13.987 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
381 | 380 | G | -1 | -0.549 | -0.625 | 15.795 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 | |
382 | 380 | G | 0 | -0.363 | -0.310 | 16.945 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
383 | 381 | A | -1 | -0.604 | -0.681 | 17.576 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 | |
384 | 381 | A | 0 | -0.384 | -0.318 | 15.296 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
385 | 382 | G | -1 | -0.520 | -0.647 | 15.104 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 | |
386 | 382 | G | 0 | -0.304 | -0.266 | 12.484 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 | |
387 | 383 | A | -1 | -0.448 | -0.559 | 11.079 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 | |
388 | 383 | A | 0 | -0.349 | -0.307 | 9.242 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
389 | 384 | G | -1 | -0.465 | -0.572 | 7.003 | -0.516 | -0.516 | 0.000 | 0.000 | 0.000 | 0.000 | |
390 | 384 | G | 0 | -0.399 | -0.332 | 5.342 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 | |
395 | 387 | A | -1 | -0.537 | -0.645 | 5.747 | -0.709 | -0.709 | 0.000 | 0.000 | 0.000 | 0.000 | |
396 | 387 | A | 0 | -0.332 | -0.285 | 5.978 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
397 | 388 | G | 0 | 0.284 | 0.248 | 8.990 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |