FMODB ID: 6NK2Z
Calculation Name: 6XKI-A-MD433-85ns
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 | V6D=1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -7645840.858348 |
---|---|
FMO2-HF: Nuclear repulsion | 7476486.977577 |
FMO2-HF: Total energy | -169353.880771 |
FMO2-MP2: Total energy | -169831.969558 |
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. |
-286.442491 | -236.694583 | 44.184352 | -20.694070 | -73.238192 | 0.065408 |
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. |
-231.185 | -216.563 | 8.438 | -4.672 | -18.384 | -0.01 |
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
82 | 82 | ARG | 1 | 0.866 | 0.915 | 2.577 | 46.564 | 47.301 | 0.676 | -0.293 | -1.119 | 0.002 | |
132 | 132 | GLY | 0 | 0.035 | 0.033 | 2.687 | 0.519 | 0.027 | 0.184 | 0.167 | 0.142 | 0.000 | |
133 | 133 | ARG | 1 | 0.841 | 0.877 | 3.537 | 31.876 | 31.976 | 0.005 | 0.096 | -0.201 | 0.000 | |
135 | 135 | PHE | 0 | -0.009 | -0.010 | 5.349 | 2.214 | 2.250 | -0.001 | -0.002 | -0.033 | 0.000 | |
167 | 167 | GLN | 0 | 0.017 | 0.012 | 5.076 | -1.745 | -1.662 | -0.001 | -0.005 | -0.077 | 0.000 | |
254 | 254 | ARG | 1 | 0.958 | 0.954 | 4.208 | 40.023 | 40.152 | -0.001 | -0.005 | -0.124 | 0.000 | |
277 | 277 | ASP | -1 | -1.035 | -1.003 | 4.420 | -48.055 | -47.816 | -0.001 | -0.018 | -0.219 | 0.000 | |
390 | 384 | G | -1 | -0.483 | -0.579 | 4.325 | -35.837 | -35.498 | -0.001 | -0.031 | -0.307 | 0.000 | |
391 | 385 | G | 0 | -0.311 | -0.277 | 2.724 | -13.537 | -6.095 | 2.886 | -2.383 | -7.945 | -0.017 | |
392 | 385 | G | -1 | -0.475 | -0.588 | 2.222 | -43.160 | -39.854 | 3.232 | -2.412 | -4.126 | 0.002 | |
393 | 386 | G | 0 | -0.369 | -0.321 | 2.959 | -5.398 | -3.366 | 1.332 | -0.794 | -2.569 | 0.005 | |
394 | 386 | G | -1 | -0.577 | -0.656 | 3.074 | -46.168 | -45.965 | 0.129 | 1.019 | -1.350 | -0.002 | |
395 | 387 | G | 0 | -0.357 | -0.305 | 4.996 | -7.048 | -6.690 | 0.000 | -0.007 | -0.351 | 0.000 | |
398 | 388 | G | 0 | 0.351 | 0.301 | 3.975 | 0.076 | 0.186 | -0.001 | -0.004 | -0.105 | 0.000 | |
1 | 1 | GLU | 0 | -0.136 | -0.087 | 38.006 | 0.581 | 0.581 | 0.000 | 0.000 | 0.000 | 0.000 | |
2 | 2 | ILE | 0 | 0.018 | 0.014 | 37.836 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 | |
3 | 3 | VAL | 0 | 0.062 | 0.039 | 38.285 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 | |
4 | 4 | ASP | -1 | -0.924 | -0.965 | 38.409 | -7.292 | -7.292 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | SER | 0 | 0.004 | -0.052 | 39.927 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | PHE | 0 | 0.023 | -0.008 | 32.920 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | ASP | -1 | -0.838 | -0.891 | 37.717 | -7.132 | -7.132 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | ASP | -1 | -0.863 | -0.919 | 40.575 | -6.756 | -6.756 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | MET | 0 | -0.180 | -0.087 | 35.053 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | ASN | 0 | -0.070 | -0.037 | 37.340 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | LEU | 0 | -0.036 | -0.010 | 33.267 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | SER | 0 | 0.061 | 0.028 | 34.667 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | GLU | -1 | -0.867 | -0.936 | 36.451 | -7.505 | -7.505 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.045 | -0.035 | 35.510 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | LEU | 0 | -0.003 | 0.005 | 30.268 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | LEU | 0 | -0.022 | -0.008 | 33.794 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | ARG | 1 | 0.930 | 0.967 | 36.386 | 7.368 | 7.368 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | GLY | 0 | 0.038 | 0.032 | 32.838 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | ILE | 0 | -0.010 | -0.011 | 31.865 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | TYR | 0 | -0.013 | -0.016 | 33.515 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
21 | 21 | ALA | 0 | -0.016 | -0.002 | 34.694 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 | |
22 | 22 | TYR | 0 | -0.064 | -0.027 | 26.903 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 | |
23 | 23 | GLY | 0 | 0.015 | 0.012 | 32.492 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 | |
24 | 24 | PHE | 0 | -0.111 | -0.053 | 30.197 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
25 | 25 | GLU | -1 | -0.902 | -0.956 | 35.774 | -7.063 | -7.063 | 0.000 | 0.000 | 0.000 | 0.000 | |
26 | 26 | LYS | 1 | 0.943 | 0.971 | 37.757 | 7.272 | 7.272 | 0.000 | 0.000 | 0.000 | 0.000 | |
27 | 27 | PRO | 0 | -0.023 | 0.012 | 34.674 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 | |
28 | 28 | SER | 0 | 0.005 | -0.022 | 31.158 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 | |
29 | 29 | ALA | 0 | 0.025 | -0.001 | 34.361 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
30 | 30 | ILE | 0 | -0.011 | 0.008 | 28.179 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 | |
31 | 31 | GLN | 0 | 0.026 | 0.017 | 29.476 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 | |
32 | 32 | GLN | 0 | -0.016 | -0.003 | 31.860 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 | |
33 | 33 | ARG | 1 | 0.918 | 0.949 | 33.145 | 8.153 | 8.153 | 0.000 | 0.000 | 0.000 | 0.000 | |
34 | 34 | ALA | 0 | 0.000 | -0.009 | 28.131 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
35 | 35 | ILE | 0 | 0.036 | 0.036 | 29.242 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 | |
36 | 36 | LEU | 0 | 0.037 | 0.016 | 30.666 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 | |
37 | 37 | PRO | 0 | -0.055 | -0.033 | 30.328 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 | |
38 | 38 | CYS | 0 | -0.014 | 0.013 | 25.718 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 | |
39 | 39 | ILE | 0 | 0.084 | 0.043 | 28.565 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 | |
40 | 40 | LYS | 1 | 0.871 | 0.932 | 30.999 | 7.841 | 7.841 | 0.000 | 0.000 | 0.000 | 0.000 | |
41 | 41 | GLY | 0 | 0.045 | 0.039 | 28.565 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 | |
42 | 42 | TYR | 0 | -0.046 | -0.024 | 28.101 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
43 | 43 | ASP | -1 | -0.685 | -0.814 | 24.210 | -10.884 | -10.884 | 0.000 | 0.000 | 0.000 | 0.000 | |
44 | 44 | VAL | 0 | -0.035 | -0.023 | 24.690 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 | |
45 | 45 | ILE | 0 | 0.009 | 0.007 | 23.344 | -0.470 | -0.470 | 0.000 | 0.000 | 0.000 | 0.000 | |
46 | 46 | ALA | 0 | -0.011 | -0.022 | 24.261 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 | |
47 | 47 | GLN | 0 | -0.012 | 0.003 | 24.928 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 | |
48 | 48 | ALA | 0 | -0.029 | -0.034 | 25.571 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 | |
49 | 49 | GLN | 0 | 0.074 | 0.042 | 26.109 | -0.654 | -0.654 | 0.000 | 0.000 | 0.000 | 0.000 | |
50 | 50 | SER | 0 | 0.006 | 0.009 | 24.900 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 | |
51 | 51 | GLY | 0 | 0.020 | 0.007 | 26.398 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 | |
52 | 52 | THR | 0 | -0.058 | -0.033 | 28.181 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 | |
53 | 53 | GLY | 0 | 0.073 | 0.049 | 27.395 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 | |
54 | 54 | LYS | 1 | 0.828 | 0.895 | 20.287 | 13.432 | 13.432 | 0.000 | 0.000 | 0.000 | 0.000 | |
55 | 55 | THR | 0 | 0.024 | 0.004 | 21.177 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 | |
56 | 56 | ALA | 0 | 0.062 | 0.028 | 23.300 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
57 | 57 | THR | 0 | -0.031 | -0.019 | 25.961 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 | |
58 | 58 | PHE | 0 | 0.051 | 0.026 | 19.323 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 | |
59 | 59 | ALA | 0 | 0.007 | 0.012 | 23.534 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 | |
60 | 60 | ILE | 0 | 0.025 | 0.009 | 24.495 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 | |
61 | 61 | SER | 0 | -0.020 | -0.031 | 25.995 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 | |
62 | 62 | ILE | 0 | -0.014 | 0.000 | 21.040 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 | |
63 | 63 | LEU | 0 | -0.007 | -0.012 | 25.433 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 | |
64 | 64 | GLN | 0 | 0.038 | 0.029 | 27.895 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 | |
65 | 65 | GLN | 0 | -0.095 | -0.060 | 27.382 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 | |
66 | 66 | ILE | 0 | -0.063 | -0.025 | 23.621 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
67 | 67 | GLU | -1 | -0.877 | -0.927 | 27.740 | -8.488 | -8.488 | 0.000 | 0.000 | 0.000 | 0.000 | |
68 | 68 | LEU | 0 | 0.051 | 0.007 | 28.625 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 | |
69 | 69 | ASP | -1 | -0.908 | -0.945 | 30.315 | -8.544 | -8.544 | 0.000 | 0.000 | 0.000 | 0.000 | |
70 | 70 | LEU | 0 | -0.137 | -0.056 | 25.998 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
71 | 71 | LYS | 1 | 0.957 | 0.971 | 26.940 | 9.198 | 9.198 | 0.000 | 0.000 | 0.000 | 0.000 | |
72 | 72 | ALA | 0 | 0.024 | -0.001 | 22.981 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 | |
73 | 73 | THR | 0 | -0.007 | 0.001 | 17.675 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
74 | 74 | GLN | 0 | -0.051 | -0.031 | 20.739 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 | |
75 | 75 | ALA | 0 | 0.000 | 0.010 | 20.355 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 | |
76 | 76 | LEU | 0 | -0.005 | 0.000 | 12.805 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 | |
77 | 77 | VAL | 0 | 0.000 | -0.001 | 15.794 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 | |
78 | 78 | LEU | 0 | -0.025 | -0.016 | 9.684 | -0.985 | -0.985 | 0.000 | 0.000 | 0.000 | 0.000 | |
79 | 79 | ALA | 0 | 0.036 | 0.016 | 11.461 | 1.163 | 1.163 | 0.000 | 0.000 | 0.000 | 0.000 | |
80 | 80 | PRO | 0 | 0.054 | 0.016 | 9.910 | -1.415 | -1.415 | 0.000 | 0.000 | 0.000 | 0.000 | |
81 | 81 | THR | 0 | -0.032 | -0.014 | 7.927 | -1.884 | -1.884 | 0.000 | 0.000 | 0.000 | 0.000 | |
83 | 83 | GLU | -1 | -0.727 | -0.846 | 9.572 | -23.363 | -23.363 | 0.000 | 0.000 | 0.000 | 0.000 | |
84 | 84 | LEU | 0 | -0.018 | -0.002 | 12.352 | 1.493 | 1.493 | 0.000 | 0.000 | 0.000 | 0.000 | |
85 | 85 | ALA | 0 | 0.015 | 0.004 | 12.180 | 1.165 | 1.165 | 0.000 | 0.000 | 0.000 | 0.000 | |
86 | 86 | GLN | 0 | -0.048 | -0.026 | 13.852 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 | |
87 | 87 | GLN | 0 | 0.003 | 0.018 | 15.606 | 0.793 | 0.793 | 0.000 | 0.000 | 0.000 | 0.000 | |
88 | 88 | ILE | 0 | 0.010 | -0.003 | 16.201 | 0.842 | 0.842 | 0.000 | 0.000 | 0.000 | 0.000 | |
89 | 89 | GLN | 0 | 0.045 | 0.016 | 17.820 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 | |
90 | 90 | LYS | 1 | 0.905 | 0.954 | 19.588 | 12.768 | 12.768 | 0.000 | 0.000 | 0.000 | 0.000 | |
91 | 91 | VAL | 0 | -0.013 | 0.002 | 22.289 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 | |
92 | 92 | VAL | 0 | 0.019 | -0.001 | 20.831 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 | |
93 | 93 | MET | 0 | -0.026 | 0.001 | 22.728 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 | |
94 | 94 | ALA | 0 | -0.013 | 0.007 | 25.301 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 | |
95 | 95 | LEU | 0 | -0.023 | -0.003 | 26.174 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 | |
96 | 96 | GLY | 0 | 0.028 | -0.002 | 27.733 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 | |
97 | 97 | ASP | -1 | -0.959 | -0.974 | 29.136 | -9.256 | -9.256 | 0.000 | 0.000 | 0.000 | 0.000 | |
98 | 98 | TYR | 0 | -0.001 | -0.017 | 31.191 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 | |
99 | 99 | MET | 0 | -0.066 | -0.022 | 30.286 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 | |
100 | 100 | GLY | 0 | 0.010 | 0.018 | 30.322 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 | |
101 | 101 | ALA | 0 | -0.034 | -0.018 | 26.758 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 | |
102 | 102 | SER | 0 | -0.044 | -0.040 | 24.345 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 | |
103 | 103 | CYS | 0 | -0.027 | -0.030 | 19.451 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 | |
104 | 104 | HIS | 0 | -0.019 | -0.040 | 15.213 | 0.903 | 0.903 | 0.000 | 0.000 | 0.000 | 0.000 | |
105 | 105 | ALA | 0 | 0.010 | 0.008 | 14.364 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 | |
106 | 106 | CYS | 0 | -0.048 | 0.000 | 10.810 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 | |
107 | 107 | ILE | 0 | -0.011 | -0.007 | 9.251 | -0.999 | -0.999 | 0.000 | 0.000 | 0.000 | 0.000 | |
108 | 108 | GLY | 0 | 0.023 | 0.010 | 5.420 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 | |
109 | 109 | GLY | 0 | 0.014 | 0.006 | 5.241 | 1.618 | 1.618 | 0.000 | 0.000 | 0.000 | 0.000 | |
110 | 110 | THR | 0 | -0.013 | 0.002 | 6.106 | 1.441 | 1.441 | 0.000 | 0.000 | 0.000 | 0.000 | |
111 | 111 | ASN | 0 | 0.041 | 0.015 | 9.414 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
112 | 112 | VAL | 0 | 0.066 | 0.038 | 10.459 | 1.511 | 1.511 | 0.000 | 0.000 | 0.000 | 0.000 | |
113 | 113 | ARG | 1 | 0.915 | 0.963 | 12.214 | 16.436 | 16.436 | 0.000 | 0.000 | 0.000 | 0.000 | |
114 | 114 | ALA | 0 | 0.024 | -0.004 | 14.960 | 1.064 | 1.064 | 0.000 | 0.000 | 0.000 | 0.000 | |
115 | 115 | GLU | -1 | -0.783 | -0.862 | 11.768 | -21.039 | -21.039 | 0.000 | 0.000 | 0.000 | 0.000 | |
116 | 116 | VAL | 0 | 0.003 | -0.014 | 14.874 | 0.961 | 0.961 | 0.000 | 0.000 | 0.000 | 0.000 | |
117 | 117 | GLN | 0 | -0.044 | -0.015 | 17.094 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 | |
118 | 118 | LYS | 1 | 0.964 | 0.987 | 17.990 | 16.148 | 16.148 | 0.000 | 0.000 | 0.000 | 0.000 | |
119 | 119 | LEU | 0 | -0.003 | -0.004 | 14.735 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 | |
120 | 120 | GLN | 0 | -0.008 | -0.013 | 19.361 | 0.877 | 0.877 | 0.000 | 0.000 | 0.000 | 0.000 | |
121 | 121 | MET | 0 | -0.116 | -0.051 | 22.357 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 | |
122 | 122 | GLU | -1 | -0.864 | -0.893 | 22.439 | -11.066 | -11.066 | 0.000 | 0.000 | 0.000 | 0.000 | |
123 | 123 | ALA | 0 | -0.041 | -0.010 | 22.432 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 | |
124 | 124 | PRO | 0 | -0.018 | 0.014 | 19.488 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 | |
125 | 125 | HIS | 0 | 0.064 | 0.043 | 21.370 | -0.645 | -0.645 | 0.000 | 0.000 | 0.000 | 0.000 | |
126 | 126 | ILE | 0 | -0.025 | -0.013 | 19.449 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 | |
127 | 127 | ILE | 0 | -0.007 | -0.008 | 13.899 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 | |
128 | 128 | VAL | 0 | 0.006 | 0.014 | 14.554 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 | |
129 | 129 | GLY | 0 | 0.020 | -0.001 | 11.181 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 | |
130 | 130 | THR | 0 | -0.005 | -0.026 | 6.232 | 1.251 | 1.251 | 0.000 | 0.000 | 0.000 | 0.000 | |
131 | 131 | PRO | 0 | 0.034 | 0.006 | 5.475 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 | |
134 | 134 | VAL | 0 | 0.021 | 0.007 | 6.707 | 2.410 | 2.410 | 0.000 | 0.000 | 0.000 | 0.000 | |
136 | 136 | ASP | -1 | -0.785 | -0.874 | 6.736 | -25.216 | -25.216 | 0.000 | 0.000 | 0.000 | 0.000 | |
137 | 137 | MET | 0 | -0.036 | -0.018 | 8.215 | 2.412 | 2.412 | 0.000 | 0.000 | 0.000 | 0.000 | |
138 | 138 | LEU | 0 | -0.015 | 0.000 | 10.417 | 1.573 | 1.573 | 0.000 | 0.000 | 0.000 | 0.000 | |
139 | 139 | ASN | 0 | -0.053 | -0.016 | 10.551 | 2.139 | 2.139 | 0.000 | 0.000 | 0.000 | 0.000 | |
140 | 140 | ARG | 1 | 0.768 | 0.866 | 10.138 | 25.154 | 25.154 | 0.000 | 0.000 | 0.000 | 0.000 | |
141 | 141 | ARG | 1 | 0.906 | 0.952 | 14.294 | 14.548 | 14.548 | 0.000 | 0.000 | 0.000 | 0.000 | |
142 | 142 | TYR | 0 | 0.002 | -0.003 | 16.520 | 0.688 | 0.688 | 0.000 | 0.000 | 0.000 | 0.000 | |
143 | 143 | LEU | 0 | 0.015 | 0.021 | 13.328 | 0.633 | 0.633 | 0.000 | 0.000 | 0.000 | 0.000 | |
144 | 144 | SER | 0 | 0.001 | -0.010 | 16.946 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 | |
145 | 145 | PRO | 0 | 0.032 | -0.001 | 17.906 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 | |
146 | 146 | LYS | 1 | 0.891 | 0.954 | 19.769 | 10.392 | 10.392 | 0.000 | 0.000 | 0.000 | 0.000 | |
147 | 147 | TYR | 0 | 0.014 | -0.003 | 21.745 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 | |
148 | 148 | ILE | 0 | -0.010 | 0.011 | 16.314 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 | |
149 | 149 | LYS | 1 | 0.976 | 0.990 | 20.524 | 10.102 | 10.102 | 0.000 | 0.000 | 0.000 | 0.000 | |
150 | 150 | MET | 0 | -0.024 | 0.003 | 21.113 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 | |
151 | 151 | PHE | 0 | 0.022 | 0.004 | 12.572 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 | |
152 | 152 | VAL | 0 | 0.002 | -0.003 | 17.078 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 | |
153 | 153 | LEU | 0 | 0.005 | 0.002 | 13.062 | -0.767 | -0.767 | 0.000 | 0.000 | 0.000 | 0.000 | |
154 | 154 | ASP | -1 | -0.795 | -0.893 | 15.515 | -13.404 | -13.404 | 0.000 | 0.000 | 0.000 | 0.000 | |
155 | 155 | GLU | -1 | -0.845 | -0.940 | 15.141 | -15.472 | -15.472 | 0.000 | 0.000 | 0.000 | 0.000 | |
156 | 156 | ALA | 0 | 0.003 | -0.005 | 15.880 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 | |
157 | 157 | ASP | -1 | -0.755 | -0.831 | 16.271 | -14.448 | -14.448 | 0.000 | 0.000 | 0.000 | 0.000 | |
158 | 158 | GLU | -1 | -0.858 | -0.924 | 12.780 | -17.887 | -17.887 | 0.000 | 0.000 | 0.000 | 0.000 | |
159 | 159 | MET | 0 | -0.048 | 0.000 | 9.744 | -1.254 | -1.254 | 0.000 | 0.000 | 0.000 | 0.000 | |
160 | 160 | LEU | 0 | -0.025 | -0.021 | 12.338 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 | |
161 | 161 | SER | 0 | 0.037 | 0.012 | 12.881 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 | |
162 | 162 | ARG | 1 | 0.779 | 0.860 | 13.046 | 17.007 | 17.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
163 | 163 | GLY | 0 | 0.103 | 0.076 | 10.309 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 | |
164 | 164 | PHE | 0 | -0.051 | -0.027 | 6.573 | -2.465 | -2.465 | 0.000 | 0.000 | 0.000 | 0.000 | |
165 | 165 | LYS | 1 | 0.936 | 0.973 | 9.617 | 15.442 | 15.442 | 0.000 | 0.000 | 0.000 | 0.000 | |
166 | 166 | ASP | -1 | -0.892 | -0.945 | 9.941 | -17.407 | -17.407 | 0.000 | 0.000 | 0.000 | 0.000 | |
168 | 168 | ILE | 0 | -0.006 | -0.009 | 7.373 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 | |
169 | 169 | TYR | 0 | -0.029 | -0.014 | 10.086 | 1.387 | 1.387 | 0.000 | 0.000 | 0.000 | 0.000 | |
170 | 170 | ASP | -1 | -0.865 | -0.929 | 8.684 | -19.034 | -19.034 | 0.000 | 0.000 | 0.000 | 0.000 | |
171 | 171 | ILE | 0 | -0.082 | -0.046 | 6.747 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 | |
172 | 172 | PHE | 0 | -0.030 | -0.018 | 10.411 | 1.040 | 1.040 | 0.000 | 0.000 | 0.000 | 0.000 | |
173 | 173 | GLN | 0 | -0.014 | -0.007 | 13.754 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 | |
174 | 174 | LYS | 1 | 0.908 | 0.970 | 11.605 | 17.791 | 17.791 | 0.000 | 0.000 | 0.000 | 0.000 | |
175 | 175 | LEU | 0 | -0.024 | -0.002 | 14.325 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 | |
176 | 176 | ASN | 0 | 0.018 | 0.012 | 16.620 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 | |
177 | 177 | SER | 0 | 0.053 | 0.035 | 20.436 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 | |
178 | 178 | ASN | 0 | -0.082 | -0.034 | 21.797 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
179 | 179 | THR | 0 | 0.006 | -0.007 | 18.746 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 | |
180 | 180 | GLN | 0 | -0.051 | -0.026 | 22.003 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 | |
181 | 181 | VAL | 0 | -0.001 | -0.001 | 18.822 | -0.497 | -0.497 | 0.000 | 0.000 | 0.000 | 0.000 | |
182 | 182 | VAL | 0 | -0.019 | -0.016 | 20.308 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 | |
183 | 183 | LEU | 0 | -0.001 | 0.006 | 17.874 | -0.637 | -0.637 | 0.000 | 0.000 | 0.000 | 0.000 | |
184 | 184 | LEU | 0 | 0.011 | 0.005 | 19.619 | 0.641 | 0.641 | 0.000 | 0.000 | 0.000 | 0.000 | |
185 | 185 | SER | 0 | -0.026 | -0.038 | 19.529 | -0.668 | -0.668 | 0.000 | 0.000 | 0.000 | 0.000 | |
186 | 186 | ALA | 0 | 0.040 | 0.034 | 21.435 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 | |
187 | 187 | THR | 0 | -0.043 | -0.026 | 21.141 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 | |
188 | 188 | MET | 0 | 0.004 | -0.011 | 21.867 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 | |
189 | 189 | PRO | 0 | 0.037 | 0.027 | 21.577 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 | |
190 | 190 | SER | 0 | -0.017 | -0.019 | 24.310 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 | |
191 | 191 | ASP | -1 | -0.830 | -0.906 | 22.783 | -10.964 | -10.964 | 0.000 | 0.000 | 0.000 | 0.000 | |
192 | 192 | VAL | 0 | -0.030 | -0.018 | 19.065 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 | |
193 | 193 | LEU | 0 | -0.034 | -0.028 | 21.253 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 | |
194 | 194 | GLU | -1 | -0.844 | -0.896 | 23.546 | -9.900 | -9.900 | 0.000 | 0.000 | 0.000 | 0.000 | |
195 | 195 | VAL | 0 | -0.040 | -0.026 | 16.992 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
196 | 196 | THR | 0 | 0.049 | 0.012 | 19.762 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 | |
197 | 197 | LYS | 1 | 0.820 | 0.909 | 21.066 | 9.967 | 9.967 | 0.000 | 0.000 | 0.000 | 0.000 | |
198 | 198 | LYS | 1 | 0.918 | 0.969 | 17.977 | 13.513 | 13.513 | 0.000 | 0.000 | 0.000 | 0.000 | |
199 | 199 | PHE | 0 | -0.016 | -0.002 | 13.991 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 | |
200 | 200 | MET | 0 | -0.075 | -0.026 | 19.824 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 | |
201 | 201 | ARG | 1 | 0.749 | 0.837 | 23.164 | 10.994 | 10.994 | 0.000 | 0.000 | 0.000 | 0.000 | |
202 | 202 | ASP | -1 | -0.914 | -0.949 | 26.716 | -8.548 | -8.548 | 0.000 | 0.000 | 0.000 | 0.000 | |
203 | 203 | PRO | 0 | -0.007 | 0.014 | 25.233 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 | |
204 | 204 | ILE | 0 | 0.025 | 0.005 | 27.645 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 | |
205 | 205 | ARG | 1 | 0.844 | 0.911 | 28.264 | 9.033 | 9.033 | 0.000 | 0.000 | 0.000 | 0.000 | |
206 | 206 | ILE | 0 | -0.007 | -0.002 | 28.729 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 | |
207 | 207 | LEU | 0 | -0.013 | -0.004 | 27.240 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 | |
208 | 208 | VAL | 0 | -0.007 | -0.009 | 29.245 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 | |
209 | 209 | LYS | 1 | 0.948 | 0.978 | 29.911 | 7.797 | 7.797 | 0.000 | 0.000 | 0.000 | 0.000 | |
210 | 210 | LYS | 1 | 0.841 | 0.907 | 29.109 | 9.047 | 9.047 | 0.000 | 0.000 | 0.000 | 0.000 | |
211 | 211 | GLU | -1 | -0.803 | -0.906 | 30.349 | -8.870 | -8.870 | 0.000 | 0.000 | 0.000 | 0.000 | |
212 | 212 | GLU | -1 | -0.964 | -0.973 | 32.460 | -8.183 | -8.183 | 0.000 | 0.000 | 0.000 | 0.000 | |
213 | 213 | LEU | 0 | -0.055 | -0.028 | 26.462 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 | |
214 | 214 | THR | 0 | 0.033 | 0.026 | 29.204 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 | |
215 | 215 | LEU | 0 | -0.024 | -0.013 | 26.241 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 | |
216 | 216 | GLU | -1 | -0.904 | -0.946 | 30.903 | -8.016 | -8.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
217 | 217 | GLY | 0 | -0.044 | -0.016 | 33.351 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 | |
218 | 218 | ILE | 0 | -0.063 | -0.039 | 27.943 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
219 | 219 | ARG | 1 | 0.835 | 0.910 | 32.068 | 8.549 | 8.549 | 0.000 | 0.000 | 0.000 | 0.000 | |
220 | 220 | GLN | 0 | 0.003 | 0.010 | 30.550 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 | |
221 | 221 | PHE | 0 | 0.046 | 0.012 | 32.094 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 | |
222 | 222 | TYR | 0 | -0.034 | -0.019 | 31.732 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 | |
223 | 223 | ILE | 0 | 0.044 | 0.023 | 31.758 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 | |
224 | 224 | ASN | 0 | 0.015 | 0.000 | 32.996 | -0.426 | -0.426 | 0.000 | 0.000 | 0.000 | 0.000 | |
225 | 225 | VAL | 0 | 0.021 | 0.015 | 30.687 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 | |
226 | 226 | GLU | -1 | -0.909 | -0.932 | 33.583 | -7.984 | -7.984 | 0.000 | 0.000 | 0.000 | 0.000 | |
227 | 227 | ARG | 1 | 0.900 | 0.930 | 31.501 | 8.689 | 8.689 | 0.000 | 0.000 | 0.000 | 0.000 | |
228 | 228 | GLU | -1 | -0.752 | -0.860 | 24.254 | -12.186 | -12.186 | 0.000 | 0.000 | 0.000 | 0.000 | |
229 | 229 | GLU | -1 | -0.977 | -0.997 | 27.121 | -10.307 | -10.307 | 0.000 | 0.000 | 0.000 | 0.000 | |
230 | 230 | TRP | 0 | 0.013 | 0.007 | 28.166 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 | |
231 | 231 | LYS | 1 | 0.820 | 0.899 | 23.770 | 12.215 | 12.215 | 0.000 | 0.000 | 0.000 | 0.000 | |
232 | 232 | LEU | 0 | -0.017 | -0.005 | 25.258 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 | |
233 | 233 | ASP | -1 | -0.895 | -0.953 | 27.864 | -9.517 | -9.517 | 0.000 | 0.000 | 0.000 | 0.000 | |
234 | 234 | THR | 0 | 0.049 | 0.014 | 31.214 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 | |
235 | 235 | LEU | 0 | -0.048 | -0.021 | 24.908 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 | |
236 | 236 | CYS | 0 | -0.097 | -0.059 | 29.322 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 | |
237 | 237 | ASP | -1 | -0.876 | -0.916 | 31.247 | -8.491 | -8.491 | 0.000 | 0.000 | 0.000 | 0.000 | |
238 | 238 | LEU | 0 | 0.013 | -0.007 | 29.098 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 | |
239 | 239 | TYR | 0 | -0.003 | -0.018 | 27.136 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
240 | 240 | GLU | -1 | -0.938 | -0.956 | 31.368 | -8.326 | -8.326 | 0.000 | 0.000 | 0.000 | 0.000 | |
241 | 241 | THR | 0 | -0.051 | -0.038 | 31.641 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
242 | 242 | LEU | 0 | -0.049 | -0.028 | 26.868 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 | |
243 | 243 | THR | 0 | 0.009 | 0.013 | 29.996 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 | |
244 | 244 | ILE | 0 | -0.041 | -0.028 | 32.844 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 | |
245 | 245 | THR | 0 | -0.052 | -0.025 | 29.864 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 | |
246 | 246 | GLN | 0 | -0.061 | -0.010 | 23.584 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 | |
247 | 247 | ALA | 0 | 0.013 | -0.004 | 25.664 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 | |
248 | 248 | VAL | 0 | -0.029 | -0.013 | 19.320 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 | |
249 | 249 | ILE | 0 | 0.018 | 0.011 | 21.063 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 | |
250 | 250 | PHE | 0 | 0.015 | 0.005 | 16.618 | -0.717 | -0.717 | 0.000 | 0.000 | 0.000 | 0.000 | |
251 | 251 | ILE | 0 | -0.027 | -0.020 | 16.191 | 0.695 | 0.695 | 0.000 | 0.000 | 0.000 | 0.000 | |
252 | 252 | ASN | 0 | 0.021 | -0.001 | 16.479 | -0.898 | -0.898 | 0.000 | 0.000 | 0.000 | 0.000 | |
253 | 253 | THR | 0 | -0.026 | 0.010 | 13.743 | -0.667 | -0.667 | 0.000 | 0.000 | 0.000 | 0.000 | |
255 | 255 | ARG | 1 | 0.878 | 0.935 | 11.983 | 21.240 | 21.240 | 0.000 | 0.000 | 0.000 | 0.000 | |
256 | 256 | LYS | 1 | 0.835 | 0.905 | 14.208 | 14.506 | 14.506 | 0.000 | 0.000 | 0.000 | 0.000 | |
257 | 257 | VAL | 0 | 0.070 | 0.035 | 14.159 | 0.808 | 0.808 | 0.000 | 0.000 | 0.000 | 0.000 | |
258 | 258 | ASP | -1 | -0.816 | -0.878 | 12.761 | -21.266 | -21.266 | 0.000 | 0.000 | 0.000 | 0.000 | |
259 | 259 | TRP | 0 | -0.041 | -0.025 | 16.079 | 0.865 | 0.865 | 0.000 | 0.000 | 0.000 | 0.000 | |
260 | 260 | LEU | 0 | -0.009 | 0.002 | 19.171 | 0.739 | 0.739 | 0.000 | 0.000 | 0.000 | 0.000 | |
261 | 261 | THR | 0 | -0.016 | -0.031 | 17.824 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 | |
262 | 262 | GLU | -1 | -0.971 | -0.982 | 19.999 | -12.251 | -12.251 | 0.000 | 0.000 | 0.000 | 0.000 | |
263 | 263 | LYS | 1 | 0.939 | 0.978 | 21.576 | 12.836 | 12.836 | 0.000 | 0.000 | 0.000 | 0.000 | |
264 | 264 | MET | 0 | -0.020 | -0.022 | 23.626 | 0.591 | 0.591 | 0.000 | 0.000 | 0.000 | 0.000 | |
265 | 265 | HIS | 0 | -0.011 | 0.005 | 22.763 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 | |
266 | 266 | ALA | 0 | -0.016 | -0.005 | 24.839 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 | |
267 | 267 | ARG | 1 | 0.860 | 0.935 | 27.323 | 10.624 | 10.624 | 0.000 | 0.000 | 0.000 | 0.000 | |
268 | 268 | ASP | -1 | -0.896 | -0.944 | 29.639 | -9.214 | -9.214 | 0.000 | 0.000 | 0.000 | 0.000 | |
269 | 269 | PHE | 0 | -0.044 | -0.012 | 27.463 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 | |
270 | 270 | THR | 0 | -0.013 | -0.002 | 25.991 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 | |
271 | 271 | VAL | 0 | -0.001 | -0.005 | 21.456 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 | |
272 | 272 | SER | 0 | -0.008 | 0.001 | 18.500 | -0.531 | -0.531 | 0.000 | 0.000 | 0.000 | 0.000 | |
273 | 273 | ALA | 0 | 0.025 | 0.004 | 15.588 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 | |
274 | 274 | MET | 0 | -0.033 | -0.018 | 11.691 | -1.298 | -1.298 | 0.000 | 0.000 | 0.000 | 0.000 | |
275 | 275 | HIS | 0 | -0.008 | -0.035 | 9.618 | -1.258 | -1.258 | 0.000 | 0.000 | 0.000 | 0.000 | |
276 | 276 | GLY | 0 | 0.012 | -0.023 | 5.918 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 | |
278 | 278 | MET | 0 | -0.017 | 0.025 | 5.802 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 | |
279 | 279 | ASP | -1 | -0.852 | -0.930 | 6.187 | -40.403 | -40.403 | 0.000 | 0.000 | 0.000 | 0.000 | |
280 | 280 | GLN | 0 | -0.029 | -0.036 | 7.214 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 | |
281 | 281 | LYS | 1 | 0.868 | 0.928 | 8.794 | 24.944 | 24.944 | 0.000 | 0.000 | 0.000 | 0.000 | |
282 | 282 | GLU | -1 | -0.872 | -0.923 | 11.009 | -19.361 | -19.361 | 0.000 | 0.000 | 0.000 | 0.000 | |
283 | 283 | ARG | 1 | 0.782 | 0.840 | 5.339 | 35.131 | 35.131 | 0.000 | 0.000 | 0.000 | 0.000 | |
284 | 284 | ASP | -1 | -0.774 | -0.870 | 11.863 | -16.405 | -16.405 | 0.000 | 0.000 | 0.000 | 0.000 | |
285 | 285 | VAL | 0 | 0.000 | -0.003 | 14.177 | 1.347 | 1.347 | 0.000 | 0.000 | 0.000 | 0.000 | |
286 | 286 | ILE | 0 | 0.008 | 0.010 | 13.168 | 1.088 | 1.088 | 0.000 | 0.000 | 0.000 | 0.000 | |
287 | 287 | MET | 0 | -0.010 | 0.002 | 15.519 | 1.369 | 1.369 | 0.000 | 0.000 | 0.000 | 0.000 | |
288 | 288 | ARG | 1 | 0.785 | 0.867 | 17.272 | 16.685 | 16.685 | 0.000 | 0.000 | 0.000 | 0.000 | |
289 | 289 | GLU | -1 | -0.798 | -0.899 | 19.875 | -11.999 | -11.999 | 0.000 | 0.000 | 0.000 | 0.000 | |
290 | 290 | PHE | 0 | -0.004 | 0.018 | 19.992 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 | |
291 | 291 | ARG | 1 | 0.827 | 0.891 | 17.857 | 15.240 | 15.240 | 0.000 | 0.000 | 0.000 | 0.000 | |
292 | 292 | SER | 0 | -0.039 | -0.014 | 23.055 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 | |
293 | 293 | GLY | 0 | -0.027 | -0.001 | 25.216 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 | |
294 | 294 | SER | 0 | -0.052 | -0.026 | 24.810 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 | |
295 | 295 | SER | 0 | -0.025 | -0.003 | 21.149 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 | |
296 | 296 | ARG | 1 | 0.923 | 0.947 | 24.157 | 9.916 | 9.916 | 0.000 | 0.000 | 0.000 | 0.000 | |
297 | 297 | VAL | 0 | 0.054 | 0.025 | 24.105 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 | |
298 | 298 | LEU | 0 | -0.020 | 0.009 | 16.569 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 | |
299 | 299 | ILE | 0 | 0.027 | 0.009 | 17.373 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 | |
300 | 300 | THR | 0 | -0.033 | -0.038 | 14.624 | -1.183 | -1.183 | 0.000 | 0.000 | 0.000 | 0.000 | |
301 | 301 | THR | 0 | 0.037 | 0.010 | 10.696 | 1.126 | 1.126 | 0.000 | 0.000 | 0.000 | 0.000 | |
302 | 302 | ASP | -1 | -0.785 | -0.889 | 13.174 | -16.615 | -16.615 | 0.000 | 0.000 | 0.000 | 0.000 | |
303 | 303 | LEU | 0 | -0.006 | 0.022 | 8.211 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 | |
304 | 304 | LEU | 0 | -0.019 | -0.018 | 11.207 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 | |
305 | 305 | ALA | 0 | 0.019 | 0.012 | 14.452 | 1.196 | 1.196 | 0.000 | 0.000 | 0.000 | 0.000 | |
306 | 306 | ARG | 1 | 0.812 | 0.895 | 14.863 | 16.311 | 16.311 | 0.000 | 0.000 | 0.000 | 0.000 | |
307 | 307 | GLY | 0 | 0.043 | 0.027 | 16.341 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 | |
308 | 308 | ILE | 0 | -0.075 | -0.045 | 15.122 | 0.628 | 0.628 | 0.000 | 0.000 | 0.000 | 0.000 | |
309 | 309 | ASP | -1 | -0.934 | -0.967 | 18.710 | -11.156 | -11.156 | 0.000 | 0.000 | 0.000 | 0.000 | |
310 | 310 | VAL | 0 | 0.001 | -0.001 | 20.746 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 | |
311 | 311 | GLN | 0 | 0.073 | 0.033 | 23.435 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 | |
312 | 312 | GLN | 0 | 0.001 | -0.031 | 25.472 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 | |
313 | 313 | VAL | 0 | -0.004 | 0.018 | 23.378 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 | |
314 | 314 | SER | 0 | -0.005 | 0.001 | 26.819 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 | |
315 | 315 | LEU | 0 | 0.026 | 0.013 | 28.116 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 | |
316 | 316 | VAL | 0 | -0.008 | -0.006 | 23.294 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 | |
317 | 317 | ILE | 0 | 0.032 | 0.020 | 24.461 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 | |
318 | 318 | ASN | 0 | -0.017 | -0.007 | 22.546 | -1.202 | -1.202 | 0.000 | 0.000 | 0.000 | 0.000 | |
319 | 319 | TYR | 0 | 0.060 | 0.024 | 22.142 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 | |
320 | 320 | ASP | -1 | -0.761 | -0.865 | 19.876 | -13.858 | -13.858 | 0.000 | 0.000 | 0.000 | 0.000 | |
321 | 321 | LEU | 0 | 0.026 | 0.011 | 22.402 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 | |
322 | 322 | PRO | 0 | -0.018 | 0.020 | 19.785 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 | |
323 | 323 | THR | 0 | 0.017 | -0.015 | 20.537 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 | |
324 | 324 | ASN | 0 | -0.034 | -0.025 | 17.677 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 | |
325 | 325 | ARG | 1 | 0.986 | 0.992 | 20.889 | 11.422 | 11.422 | 0.000 | 0.000 | 0.000 | 0.000 | |
326 | 326 | GLU | -1 | -0.873 | -0.931 | 20.900 | -12.455 | -12.455 | 0.000 | 0.000 | 0.000 | 0.000 | |
327 | 327 | ASN | 0 | -0.049 | -0.040 | 16.782 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 | |
328 | 328 | TYR | 0 | 0.018 | 0.001 | 20.012 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 | |
329 | 329 | ILE | 0 | 0.016 | 0.008 | 23.101 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 | |
330 | 330 | HIS | 0 | -0.069 | -0.039 | 19.142 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
331 | 331 | ARG | 1 | 0.817 | 0.883 | 17.397 | 15.043 | 15.043 | 0.000 | 0.000 | 0.000 | 0.000 | |
332 | 332 | ILE | 0 | 0.032 | 0.008 | 20.837 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 | |
333 | 333 | GLY | 0 | 0.024 | 0.025 | 23.501 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 | |
334 | 334 | ARG | 1 | 0.752 | 0.870 | 18.680 | 13.870 | 13.870 | 0.000 | 0.000 | 0.000 | 0.000 | |
335 | 335 | GLY | 0 | 0.009 | 0.011 | 22.761 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 | |
336 | 336 | GLY | 0 | -0.007 | -0.014 | 26.464 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 | |
337 | 337 | ARG | 1 | 0.815 | 0.939 | 23.771 | 11.687 | 11.687 | 0.000 | 0.000 | 0.000 | 0.000 | |
338 | 338 | PHE | 0 | -0.015 | -0.023 | 28.655 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 | |
339 | 339 | GLY | 0 | 0.024 | 0.016 | 31.184 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 | |
340 | 340 | ARG | 1 | 0.813 | 0.918 | 31.117 | 9.760 | 9.760 | 0.000 | 0.000 | 0.000 | 0.000 | |
341 | 341 | LYS | 1 | 0.980 | 0.990 | 32.802 | 7.579 | 7.579 | 0.000 | 0.000 | 0.000 | 0.000 | |
342 | 342 | GLY | 0 | 0.098 | 0.051 | 30.567 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
343 | 343 | VAL | 0 | -0.047 | -0.002 | 30.432 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 | |
344 | 344 | ALA | 0 | 0.022 | 0.009 | 27.867 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 | |
345 | 345 | ILE | 0 | 0.018 | 0.016 | 28.505 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 | |
346 | 346 | ASN | 0 | -0.008 | -0.013 | 27.302 | -0.877 | -0.877 | 0.000 | 0.000 | 0.000 | 0.000 | |
347 | 347 | MET | 0 | -0.007 | 0.000 | 27.183 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 | |
348 | 348 | VAL | 0 | -0.022 | 0.001 | 28.265 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 | |
349 | 349 | THR | 0 | -0.034 | -0.037 | 28.482 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 | |
350 | 350 | GLU | -1 | -0.823 | -0.932 | 31.126 | -8.328 | -8.328 | 0.000 | 0.000 | 0.000 | 0.000 | |
351 | 351 | GLU | -1 | -0.938 | -0.965 | 29.424 | -9.298 | -9.298 | 0.000 | 0.000 | 0.000 | 0.000 | |
352 | 352 | ASP | -1 | -0.867 | -0.903 | 27.016 | -11.111 | -11.111 | 0.000 | 0.000 | 0.000 | 0.000 | |
353 | 353 | LYS | 1 | 0.843 | 0.917 | 29.556 | 8.377 | 8.377 | 0.000 | 0.000 | 0.000 | 0.000 | |
354 | 354 | ARG | 1 | 0.846 | 0.920 | 31.519 | 9.211 | 9.211 | 0.000 | 0.000 | 0.000 | 0.000 | |
355 | 355 | THR | 0 | 0.045 | 0.020 | 25.542 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 | |
356 | 356 | LEU | 0 | 0.026 | 0.018 | 28.909 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 | |
357 | 357 | ARG | 1 | 0.887 | 0.938 | 30.594 | 8.341 | 8.341 | 0.000 | 0.000 | 0.000 | 0.000 | |
358 | 358 | ASP | -1 | -0.856 | -0.915 | 29.080 | -9.725 | -9.725 | 0.000 | 0.000 | 0.000 | 0.000 | |
359 | 359 | ILE | 0 | -0.018 | -0.012 | 25.475 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
360 | 360 | GLU | -1 | -0.819 | -0.902 | 29.389 | -8.452 | -8.452 | 0.000 | 0.000 | 0.000 | 0.000 | |
361 | 361 | THR | 0 | -0.109 | -0.074 | 32.958 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 | |
362 | 362 | PHE | 0 | -0.047 | -0.010 | 26.227 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 | |
363 | 363 | TYR | 0 | -0.001 | -0.049 | 24.711 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
364 | 364 | ASN | 0 | -0.045 | -0.009 | 31.463 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 | |
365 | 365 | THR | 0 | -0.020 | 0.003 | 31.585 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 | |
366 | 366 | SER | 0 | -0.060 | -0.056 | 35.007 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 | |
367 | 367 | ILE | 0 | -0.025 | -0.007 | 30.847 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 | |
368 | 368 | GLU | -1 | -0.827 | -0.876 | 35.086 | -7.776 | -7.776 | 0.000 | 0.000 | 0.000 | 0.000 | |
369 | 369 | GLU | -1 | -0.947 | -0.982 | 36.294 | -8.045 | -8.045 | 0.000 | 0.000 | 0.000 | 0.000 | |
370 | 370 | MET | 0 | -0.069 | -0.028 | 34.600 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
371 | 371 | PRO | 0 | -0.017 | 0.001 | 37.292 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 | |
372 | 372 | LEU | 0 | 0.038 | -0.005 | 38.859 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 | |
373 | 373 | ASN | 0 | -0.057 | -0.029 | 39.701 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 | |
374 | 374 | VAL | 0 | 0.017 | -0.001 | 35.287 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 | |
375 | 375 | ALA | 0 | 0.041 | 0.014 | 36.882 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 | |
376 | 376 | ASP | -1 | -0.879 | -0.929 | 37.908 | -7.254 | -7.254 | 0.000 | 0.000 | 0.000 | 0.000 | |
377 | 377 | LEU | 0 | -0.116 | -0.050 | 38.269 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 | |
378 | 378 | ILE | -1 | -0.966 | -0.968 | 33.117 | -8.429 | -8.429 | 0.000 | 0.000 | 0.000 | 0.000 | |
379 | 379 | A | 0 | -0.358 | -0.297 | 21.007 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 | |
380 | 379 | A | -1 | -0.550 | -0.635 | 16.550 | -15.148 | -15.148 | 0.000 | 0.000 | 0.000 | 0.000 | |
381 | 380 | G | 0 | -0.365 | -0.313 | 18.317 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 | |
382 | 380 | G | -1 | -0.517 | -0.622 | 14.456 | -17.847 | -17.847 | 0.000 | 0.000 | 0.000 | 0.000 | |
383 | 381 | A | 0 | -0.338 | -0.278 | 15.966 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 | |
384 | 381 | A | -1 | -0.601 | -0.671 | 12.746 | -20.477 | -20.477 | 0.000 | 0.000 | 0.000 | 0.000 | |
385 | 382 | G | 0 | -0.358 | -0.306 | 13.287 | -0.897 | -0.897 | 0.000 | 0.000 | 0.000 | 0.000 | |
386 | 382 | G | -1 | -0.567 | -0.697 | 10.869 | -22.811 | -22.811 | 0.000 | 0.000 | 0.000 | 0.000 | |
387 | 383 | A | 0 | -0.328 | -0.288 | 9.033 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 | |
388 | 383 | A | -1 | -0.466 | -0.589 | 6.322 | -29.047 | -29.047 | 0.000 | 0.000 | 0.000 | 0.000 | |
389 | 384 | G | 0 | -0.377 | -0.324 | 6.263 | -3.272 | -3.272 | 0.000 | 0.000 | 0.000 | 0.000 | |
396 | 387 | G | -1 | -0.568 | -0.686 | 7.321 | -23.464 | -23.464 | 0.000 | 0.000 | 0.000 | 0.000 | |
397 | 388 | G | 0 | -0.390 | -0.316 | 6.923 | 3.616 | 3.616 | 0.000 | 0.000 | 0.000 | 0.000 |