FMODB ID: K9J53
Calculation Name: 6XKI-A-MD433-73ns
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 | -7629420.545289 |
---|---|
FMO2-HF: Nuclear repulsion | 7460066.683701 |
FMO2-HF: Total energy | -169353.861588 |
FMO2-MP2: Total energy | -169831.920353 |
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. |
-311.083438 | -258.587130 | 50.782991 | -21.837292 | -81.442007 | 0.136113 |
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. |
-54.967 | -19.61 | 36.156 | -14.772 | -56.737 | -0.088 |
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 | 0.029 | 0.002 | 3.146 | -1.377 | -0.163 | 0.598 | -0.367 | -1.444 | 0.000 | |
132 | 132 | GLY | 0 | 0.032 | 0.016 | 2.412 | -3.792 | -1.525 | 8.269 | -4.985 | -5.551 | -0.010 | |
133 | 133 | ARG | 1 | 0.849 | 0.886 | 2.607 | 2.756 | -0.880 | 1.160 | 4.789 | -2.313 | -0.016 | |
134 | 134 | VAL | 0 | 0.028 | 0.013 | 5.067 | -0.312 | -0.134 | -0.001 | -0.011 | -0.167 | 0.000 | |
135 | 135 | PHE | 0 | 0.000 | -0.009 | 2.606 | -11.570 | -4.073 | 7.633 | -3.512 | -11.617 | 0.003 | |
136 | 136 | ASP | -1 | -0.791 | -0.863 | 2.589 | -6.673 | -3.681 | 1.208 | -1.523 | -2.677 | -0.010 | |
137 | 137 | MET | 0 | -0.010 | -0.008 | 3.299 | 1.101 | 1.030 | 0.040 | 0.388 | -0.357 | 0.000 | |
139 | 139 | ASN | 0 | -0.056 | -0.015 | 2.582 | -0.581 | 0.518 | 1.043 | -0.586 | -1.556 | -0.001 | |
140 | 140 | ARG | 1 | 0.831 | 0.909 | 4.657 | 1.514 | 1.649 | -0.001 | -0.015 | -0.119 | 0.000 | |
166 | 166 | ASP | -1 | -0.885 | -0.934 | 4.342 | 0.062 | 0.150 | -0.001 | -0.015 | -0.072 | 0.000 | |
167 | 167 | GLN | 0 | 0.010 | 0.006 | 2.552 | -9.611 | -4.335 | 5.342 | -2.884 | -7.734 | 0.006 | |
168 | 168 | ILE | 0 | 0.022 | 0.007 | 3.181 | -2.673 | -2.529 | 0.114 | 1.032 | -1.290 | -0.003 | |
170 | 170 | ASP | -1 | -0.866 | -0.939 | 2.492 | -7.031 | -2.602 | 2.121 | -2.658 | -3.891 | -0.032 | |
171 | 171 | ILE | 0 | -0.041 | -0.014 | 3.481 | -0.045 | 0.792 | 0.034 | -0.123 | -0.748 | 0.000 | |
172 | 172 | PHE | 0 | 0.019 | 0.004 | 5.377 | 0.391 | 0.403 | -0.001 | -0.002 | -0.009 | 0.000 | |
391 | 385 | G | 0 | -0.322 | -0.286 | 2.951 | -3.060 | -1.689 | 0.089 | -0.486 | -0.974 | -0.003 | |
392 | 385 | G | -1 | -0.423 | -0.569 | 2.789 | -5.041 | -2.996 | 0.346 | -0.764 | -1.626 | -0.003 | |
393 | 386 | G | 0 | -0.361 | -0.312 | 2.749 | -8.518 | -0.418 | 7.216 | -2.304 | -13.011 | -0.021 | |
394 | 386 | G | -1 | -0.542 | -0.645 | 2.530 | -1.343 | 0.037 | 0.947 | -0.746 | -1.581 | 0.002 | |
1 | 1 | GLU | 0 | -0.099 | -0.066 | 35.672 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
2 | 2 | ILE | 0 | -0.031 | -0.026 | 35.016 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
3 | 3 | VAL | 0 | 0.023 | 0.032 | 33.724 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
4 | 4 | ASP | -1 | -0.898 | -0.931 | 36.670 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | SER | 0 | -0.021 | -0.036 | 37.908 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | PHE | 0 | 0.050 | -0.011 | 31.153 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | ASP | -1 | -0.874 | -0.937 | 35.531 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | ASP | -1 | -0.863 | -0.918 | 38.194 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | MET | 0 | -0.093 | -0.045 | 31.386 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | ASN | 0 | -0.072 | -0.033 | 33.892 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | LEU | 0 | -0.028 | -0.009 | 30.772 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | SER | 0 | 0.032 | 0.015 | 32.103 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | GLU | -1 | -0.879 | -0.949 | 34.188 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.049 | -0.034 | 33.727 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | LEU | 0 | 0.016 | 0.019 | 28.527 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | LEU | 0 | -0.005 | -0.002 | 31.895 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | ARG | 1 | 0.941 | 0.976 | 34.704 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | GLY | 0 | 0.049 | 0.030 | 31.558 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | ILE | 0 | -0.052 | -0.034 | 30.431 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | TYR | 0 | -0.010 | -0.016 | 32.419 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
21 | 21 | ALA | 0 | -0.042 | 0.000 | 33.451 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
22 | 22 | TYR | 0 | -0.058 | -0.042 | 26.825 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
23 | 23 | GLY | 0 | 0.024 | 0.027 | 32.014 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
24 | 24 | PHE | 0 | -0.083 | -0.037 | 28.667 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
25 | 25 | GLU | -1 | -0.898 | -0.957 | 34.379 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 | |
26 | 26 | LYS | 1 | 0.875 | 0.927 | 36.273 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 | |
27 | 27 | PRO | 0 | 0.009 | 0.033 | 33.019 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
28 | 28 | SER | 0 | 0.007 | -0.024 | 30.427 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
29 | 29 | ALA | 0 | 0.078 | 0.029 | 33.280 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
30 | 30 | ILE | 0 | -0.032 | -0.010 | 27.167 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
31 | 31 | GLN | 0 | 0.022 | 0.008 | 27.831 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
32 | 32 | GLN | 0 | -0.013 | -0.008 | 30.169 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
33 | 33 | ARG | 1 | 0.891 | 0.944 | 31.269 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 | |
34 | 34 | ALA | 0 | 0.007 | 0.005 | 26.210 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
35 | 35 | ILE | 0 | 0.046 | 0.030 | 26.827 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
36 | 36 | LEU | 0 | 0.048 | 0.034 | 27.939 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
37 | 37 | PRO | 0 | -0.039 | -0.036 | 27.255 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
38 | 38 | CYS | 0 | -0.014 | -0.001 | 23.917 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
39 | 39 | ILE | 0 | 0.053 | 0.032 | 24.990 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
40 | 40 | LYS | 1 | 0.897 | 0.963 | 27.356 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 | |
41 | 41 | GLY | 0 | 0.045 | 0.038 | 23.951 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
42 | 42 | TYR | 0 | -0.049 | -0.030 | 23.402 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
43 | 43 | ASP | -1 | -0.705 | -0.835 | 19.736 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 | |
44 | 44 | VAL | 0 | -0.023 | -0.018 | 20.839 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
45 | 45 | ILE | 0 | 0.012 | 0.010 | 20.005 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
46 | 46 | ALA | 0 | 0.014 | -0.013 | 22.109 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
47 | 47 | GLN | 0 | -0.009 | 0.003 | 23.230 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
48 | 48 | ALA | 0 | -0.019 | -0.015 | 23.566 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
49 | 49 | GLN | 0 | 0.090 | 0.038 | 24.605 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
50 | 50 | SER | 0 | 0.003 | 0.020 | 25.826 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
51 | 51 | GLY | 0 | 0.012 | 0.007 | 26.910 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
52 | 52 | THR | 0 | -0.044 | -0.034 | 27.870 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
53 | 53 | GLY | 0 | 0.062 | 0.045 | 27.153 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
54 | 54 | LYS | 1 | 0.805 | 0.888 | 19.292 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 | |
55 | 55 | THR | 0 | 0.039 | 0.013 | 20.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
56 | 56 | ALA | 0 | 0.034 | 0.010 | 22.208 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
57 | 57 | THR | 0 | -0.003 | -0.010 | 23.878 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
58 | 58 | PHE | 0 | 0.039 | 0.022 | 18.162 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
59 | 59 | ALA | 0 | 0.003 | 0.007 | 21.651 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
60 | 60 | ILE | 0 | 0.012 | 0.007 | 22.988 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
61 | 61 | SER | 0 | -0.027 | -0.035 | 22.906 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
62 | 62 | ILE | 0 | -0.005 | 0.004 | 18.155 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
63 | 63 | LEU | 0 | -0.015 | -0.005 | 22.509 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
64 | 64 | GLN | 0 | 0.046 | 0.022 | 25.309 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
65 | 65 | GLN | 0 | -0.098 | -0.058 | 23.209 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
66 | 66 | ILE | 0 | -0.064 | -0.016 | 21.970 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
67 | 67 | GLU | -1 | -0.869 | -0.927 | 25.131 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 | |
68 | 68 | LEU | 0 | 0.032 | -0.009 | 25.639 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
69 | 69 | ASP | -1 | -0.898 | -0.934 | 27.513 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 | |
70 | 70 | LEU | 0 | -0.126 | -0.048 | 21.819 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
71 | 71 | LYS | 1 | 0.960 | 0.975 | 22.508 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 | |
72 | 72 | ALA | 0 | 0.008 | -0.008 | 18.162 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
73 | 73 | THR | 0 | -0.021 | -0.009 | 15.072 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
74 | 74 | GLN | 0 | -0.049 | -0.022 | 16.633 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
75 | 75 | ALA | 0 | 0.000 | 0.005 | 17.206 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
76 | 76 | LEU | 0 | -0.012 | -0.005 | 9.512 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 | |
77 | 77 | VAL | 0 | -0.004 | -0.004 | 13.253 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 | |
78 | 78 | LEU | 0 | -0.012 | -0.008 | 7.117 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 | |
79 | 79 | ALA | 0 | 0.034 | -0.003 | 10.032 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 | |
80 | 80 | PRO | 0 | 0.014 | 0.001 | 9.167 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 | |
81 | 81 | THR | 0 | 0.015 | 0.010 | 8.616 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 | |
82 | 82 | ARG | 1 | 0.865 | 0.894 | 7.042 | 1.402 | 1.402 | 0.000 | 0.000 | 0.000 | 0.000 | |
83 | 83 | GLU | -1 | -0.753 | -0.864 | 11.238 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 | |
84 | 84 | LEU | 0 | -0.035 | -0.008 | 13.715 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 | |
85 | 85 | ALA | 0 | 0.013 | 0.008 | 11.665 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 | |
86 | 86 | GLN | 0 | 0.053 | 0.019 | 13.781 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 | |
87 | 87 | GLN | 0 | -0.053 | -0.005 | 16.366 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 | |
88 | 88 | ILE | 0 | 0.013 | -0.005 | 15.109 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
89 | 89 | GLN | 0 | 0.051 | 0.022 | 17.176 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
90 | 90 | LYS | 1 | 0.892 | 0.941 | 18.874 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 | |
91 | 91 | VAL | 0 | -0.015 | 0.005 | 21.870 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
92 | 92 | VAL | 0 | 0.027 | 0.006 | 19.781 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 | |
93 | 93 | MET | 0 | -0.010 | 0.010 | 22.304 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
94 | 94 | ALA | 0 | -0.029 | -0.013 | 24.716 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
95 | 95 | LEU | 0 | -0.036 | -0.015 | 25.323 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
96 | 96 | GLY | 0 | 0.021 | -0.001 | 26.322 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
97 | 97 | ASP | -1 | -0.943 | -0.969 | 27.351 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 | |
98 | 98 | TYR | 0 | -0.015 | -0.005 | 29.409 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
99 | 99 | MET | 0 | -0.063 | -0.037 | 28.489 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
100 | 100 | GLY | 0 | 0.020 | 0.030 | 30.113 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
101 | 101 | ALA | 0 | -0.042 | -0.019 | 24.932 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
102 | 102 | SER | 0 | -0.059 | -0.050 | 22.849 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
103 | 103 | CYS | 0 | -0.047 | -0.029 | 18.679 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 | |
104 | 104 | HIS | 0 | -0.042 | -0.045 | 12.713 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 | |
105 | 105 | ALA | 0 | 0.027 | 0.018 | 14.248 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
106 | 106 | CYS | 0 | -0.053 | -0.022 | 9.208 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
107 | 107 | ILE | 0 | -0.004 | 0.004 | 9.268 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 | |
108 | 108 | GLY | 0 | -0.006 | -0.002 | 7.446 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
109 | 109 | GLY | 0 | 0.018 | 0.002 | 8.130 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 | |
110 | 110 | THR | 0 | 0.002 | 0.006 | 10.290 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 | |
111 | 111 | ASN | 0 | 0.033 | 0.014 | 10.749 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 | |
112 | 112 | VAL | 0 | 0.077 | 0.042 | 7.613 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
113 | 113 | ARG | 1 | 0.892 | 0.944 | 10.903 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 | |
114 | 114 | ALA | 0 | 0.052 | 0.016 | 13.197 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 | |
115 | 115 | GLU | -1 | -0.730 | -0.835 | 10.646 | -0.843 | -0.843 | 0.000 | 0.000 | 0.000 | 0.000 | |
116 | 116 | VAL | 0 | 0.008 | -0.009 | 10.923 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
117 | 117 | GLN | 0 | -0.012 | 0.001 | 13.050 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 | |
118 | 118 | LYS | 1 | 0.964 | 0.984 | 16.622 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 | |
119 | 119 | LEU | 0 | -0.003 | -0.015 | 12.381 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 | |
120 | 120 | GLN | 0 | 0.004 | -0.005 | 14.821 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 | |
121 | 121 | MET | 0 | -0.109 | -0.035 | 17.780 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 | |
122 | 122 | GLU | -1 | -0.901 | -0.928 | 19.871 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 | |
123 | 123 | ALA | 0 | -0.052 | -0.023 | 18.382 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
124 | 124 | PRO | 0 | 0.001 | 0.021 | 17.162 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
125 | 125 | HIS | 0 | 0.098 | 0.061 | 18.695 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 | |
126 | 126 | ILE | 0 | -0.051 | -0.027 | 17.775 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
127 | 127 | ILE | 0 | 0.006 | -0.007 | 12.331 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
128 | 128 | VAL | 0 | 0.013 | 0.015 | 13.347 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
129 | 129 | GLY | 0 | 0.003 | -0.012 | 10.037 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 | |
130 | 130 | THR | 0 | 0.004 | -0.011 | 5.840 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 | |
138 | 138 | LEU | 0 | -0.030 | -0.013 | 5.194 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 | |
141 | 141 | ARG | 1 | 0.888 | 0.941 | 7.362 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 | |
142 | 142 | TYR | 0 | -0.002 | -0.004 | 9.827 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 | |
143 | 143 | LEU | 0 | 0.036 | 0.036 | 8.779 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 | |
144 | 144 | SER | 0 | 0.033 | -0.004 | 10.035 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
145 | 145 | PRO | 0 | 0.030 | 0.012 | 11.616 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
146 | 146 | LYS | 1 | 0.856 | 0.930 | 14.474 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 | |
147 | 147 | TYR | 0 | 0.012 | -0.006 | 15.859 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 | |
148 | 148 | ILE | 0 | 0.008 | 0.019 | 12.026 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
149 | 149 | LYS | 1 | 0.919 | 0.964 | 16.474 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 | |
150 | 150 | MET | 0 | -0.005 | 0.010 | 17.650 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
151 | 151 | PHE | 0 | -0.002 | -0.008 | 8.844 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 | |
152 | 152 | VAL | 0 | 0.003 | -0.002 | 14.027 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 | |
153 | 153 | LEU | 0 | -0.002 | 0.007 | 10.091 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 | |
154 | 154 | ASP | -1 | -0.776 | -0.881 | 13.759 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 | |
155 | 155 | GLU | -1 | -0.825 | -0.907 | 14.152 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 | |
156 | 156 | ALA | 0 | 0.016 | 0.007 | 14.562 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
157 | 157 | ASP | -1 | -0.770 | -0.818 | 14.716 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 | |
158 | 158 | GLU | -1 | -0.886 | -0.932 | 11.817 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 | |
159 | 159 | MET | 0 | -0.062 | -0.006 | 8.235 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 | |
160 | 160 | LEU | 0 | -0.030 | -0.019 | 10.197 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 | |
161 | 161 | SER | 0 | -0.009 | -0.013 | 11.829 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 | |
162 | 162 | ARG | 1 | 0.808 | 0.865 | 10.244 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 | |
163 | 163 | GLY | 0 | 0.074 | 0.061 | 8.518 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 | |
164 | 164 | PHE | 0 | -0.026 | -0.013 | 5.771 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 | |
165 | 165 | LYS | 1 | 0.883 | 0.940 | 6.600 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 | |
169 | 169 | TYR | 0 | -0.008 | -0.010 | 6.006 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 | |
173 | 173 | GLN | 0 | -0.044 | -0.014 | 7.380 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 | |
174 | 174 | LYS | 1 | 0.896 | 0.950 | 5.563 | -0.892 | -0.892 | 0.000 | 0.000 | 0.000 | 0.000 | |
175 | 175 | LEU | 0 | -0.019 | 0.007 | 9.799 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
176 | 176 | ASN | 0 | -0.006 | -0.004 | 12.164 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 | |
177 | 177 | SER | 0 | 0.027 | 0.019 | 15.940 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 | |
178 | 178 | ASN | 0 | -0.047 | -0.014 | 17.557 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
179 | 179 | THR | 0 | -0.036 | -0.036 | 14.551 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
180 | 180 | GLN | 0 | -0.054 | -0.037 | 17.583 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
181 | 181 | VAL | 0 | -0.001 | 0.005 | 14.380 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 | |
182 | 182 | VAL | 0 | -0.022 | -0.018 | 16.556 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 | |
183 | 183 | LEU | 0 | -0.010 | -0.005 | 14.266 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 | |
184 | 184 | LEU | 0 | -0.002 | -0.002 | 17.721 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
185 | 185 | SER | 0 | -0.037 | -0.061 | 18.359 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 | |
186 | 186 | ALA | 0 | 0.020 | 0.020 | 20.456 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
187 | 187 | THR | 0 | -0.016 | -0.009 | 20.353 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
188 | 188 | MET | 0 | 0.000 | -0.011 | 19.291 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
189 | 189 | PRO | 0 | 0.053 | 0.038 | 19.535 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
190 | 190 | SER | 0 | 0.004 | -0.008 | 21.440 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
191 | 191 | ASP | -1 | -0.891 | -0.940 | 20.573 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 | |
192 | 192 | VAL | 0 | -0.017 | -0.010 | 15.994 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
193 | 193 | LEU | 0 | 0.003 | -0.010 | 18.285 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
194 | 194 | GLU | -1 | -0.874 | -0.907 | 20.739 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
195 | 195 | VAL | 0 | -0.005 | -0.001 | 14.307 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
196 | 196 | THR | 0 | -0.021 | -0.027 | 16.040 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
197 | 197 | LYS | 1 | 0.861 | 0.912 | 16.870 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 | |
198 | 198 | LYS | 1 | 0.884 | 0.964 | 10.101 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
199 | 199 | PHE | 0 | -0.026 | -0.022 | 9.431 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
200 | 200 | MET | 0 | -0.071 | -0.019 | 14.635 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
201 | 201 | ARG | 1 | 0.829 | 0.905 | 18.282 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 | |
202 | 202 | ASP | -1 | -0.944 | -0.979 | 21.426 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
203 | 203 | PRO | 0 | -0.029 | 0.003 | 21.314 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
204 | 204 | ILE | 0 | 0.014 | 0.009 | 23.494 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
205 | 205 | ARG | 1 | 0.930 | 0.962 | 23.384 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 | |
206 | 206 | ILE | 0 | -0.011 | 0.000 | 26.072 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
207 | 207 | LEU | 0 | -0.002 | -0.005 | 25.079 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
208 | 208 | VAL | 0 | -0.002 | -0.008 | 28.064 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
209 | 209 | LYS | 1 | 0.964 | 0.992 | 29.350 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 | |
210 | 210 | LYS | 1 | 0.934 | 0.960 | 27.912 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
211 | 211 | GLU | -1 | -0.888 | -0.949 | 30.304 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 | |
212 | 212 | GLU | -1 | -0.957 | -0.960 | 32.628 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 | |
213 | 213 | LEU | 0 | -0.063 | -0.033 | 26.281 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
214 | 214 | THR | 0 | -0.020 | -0.015 | 29.759 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
215 | 215 | LEU | 0 | 0.003 | 0.007 | 28.026 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
216 | 216 | GLU | -1 | -0.807 | -0.892 | 32.579 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 | |
217 | 217 | GLY | 0 | -0.110 | -0.052 | 35.128 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
218 | 218 | ILE | 0 | -0.035 | -0.026 | 30.206 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
219 | 219 | ARG | 1 | 0.884 | 0.948 | 34.253 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 | |
220 | 220 | GLN | 0 | 0.062 | 0.039 | 32.659 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
221 | 221 | PHE | 0 | 0.043 | 0.011 | 35.014 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
222 | 222 | TYR | 0 | -0.030 | -0.022 | 34.760 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
223 | 223 | ILE | 0 | 0.061 | 0.023 | 35.474 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
224 | 224 | ASN | 0 | -0.031 | -0.022 | 36.464 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
225 | 225 | VAL | 0 | 0.036 | 0.020 | 35.785 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
226 | 226 | GLU | -1 | -0.841 | -0.885 | 38.540 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
227 | 227 | ARG | 1 | 0.915 | 0.935 | 36.689 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
228 | 228 | GLU | -1 | -0.714 | -0.849 | 29.978 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 | |
229 | 229 | GLU | -1 | -0.974 | -0.987 | 34.574 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
230 | 230 | TRP | 0 | -0.006 | 0.007 | 37.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
231 | 231 | LYS | 1 | 0.812 | 0.904 | 29.017 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 | |
232 | 232 | LEU | 0 | 0.002 | -0.003 | 33.263 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
233 | 233 | ASP | -1 | -0.816 | -0.920 | 34.931 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 | |
234 | 234 | THR | 0 | -0.003 | 0.002 | 36.712 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
235 | 235 | LEU | 0 | -0.034 | -0.024 | 31.485 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
236 | 236 | CYS | 0 | -0.039 | -0.014 | 35.715 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
237 | 237 | ASP | -1 | -0.867 | -0.916 | 38.396 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 | |
238 | 238 | LEU | 0 | -0.041 | -0.027 | 34.398 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
239 | 239 | TYR | 0 | 0.031 | 0.012 | 34.092 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
240 | 240 | GLU | -1 | -0.895 | -0.931 | 37.613 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 | |
241 | 241 | THR | 0 | -0.080 | -0.047 | 36.997 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
242 | 242 | LEU | 0 | -0.014 | -0.019 | 32.239 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
243 | 243 | THR | 0 | -0.048 | -0.023 | 35.675 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
244 | 244 | ILE | 0 | -0.051 | -0.024 | 38.398 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
245 | 245 | THR | 0 | -0.012 | -0.004 | 34.112 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
246 | 246 | GLN | 0 | -0.077 | -0.037 | 28.219 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
247 | 247 | ALA | 0 | -0.014 | -0.014 | 30.151 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
248 | 248 | VAL | 0 | -0.027 | -0.010 | 23.797 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
249 | 249 | ILE | 0 | 0.007 | 0.010 | 26.245 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
250 | 250 | PHE | 0 | 0.033 | 0.014 | 20.140 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
251 | 251 | ILE | 0 | -0.028 | -0.020 | 22.112 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
252 | 252 | ASN | 0 | 0.030 | 0.008 | 20.572 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
253 | 253 | THR | 0 | -0.019 | 0.006 | 19.077 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
254 | 254 | ARG | 1 | 0.936 | 0.943 | 13.088 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 | |
255 | 255 | ARG | 1 | 0.959 | 0.975 | 19.309 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 | |
256 | 256 | LYS | 1 | 0.824 | 0.898 | 22.154 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 | |
257 | 257 | VAL | 0 | 0.019 | 0.011 | 20.955 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
258 | 258 | ASP | -1 | -0.926 | -0.954 | 22.125 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 | |
259 | 259 | TRP | 0 | 0.010 | 0.016 | 24.079 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
260 | 260 | LEU | 0 | -0.020 | -0.020 | 27.069 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
261 | 261 | THR | 0 | -0.022 | -0.029 | 25.683 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
262 | 262 | GLU | -1 | -0.906 | -0.943 | 28.189 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 | |
263 | 263 | LYS | 1 | 0.850 | 0.923 | 30.545 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 | |
264 | 264 | MET | 0 | 0.005 | -0.008 | 31.604 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
265 | 265 | HIS | 0 | 0.019 | 0.030 | 32.158 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
266 | 266 | ALA | 0 | -0.052 | -0.031 | 34.016 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
267 | 267 | ARG | 1 | 0.755 | 0.860 | 36.198 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 | |
268 | 268 | ASP | -1 | -0.918 | -0.944 | 37.444 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 | |
269 | 269 | PHE | 0 | -0.018 | -0.007 | 35.191 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
270 | 270 | THR | 0 | -0.058 | -0.034 | 32.889 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
271 | 271 | VAL | 0 | 0.011 | 0.008 | 29.025 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
272 | 272 | SER | 0 | -0.013 | -0.004 | 25.842 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
273 | 273 | ALA | 0 | 0.039 | 0.019 | 23.282 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
274 | 274 | MET | 0 | -0.050 | -0.025 | 17.527 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 | |
275 | 275 | HIS | 0 | 0.056 | 0.023 | 16.711 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
276 | 276 | GLY | 0 | 0.025 | -0.022 | 12.554 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
277 | 277 | ASP | -1 | -1.016 | -1.014 | 12.948 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 | |
278 | 278 | MET | 0 | -0.033 | 0.013 | 14.617 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
279 | 279 | ASP | -1 | -0.876 | -0.946 | 15.439 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 | |
280 | 280 | GLN | 0 | 0.016 | 0.008 | 12.549 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 | |
281 | 281 | LYS | 1 | 0.919 | 0.952 | 15.270 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 | |
282 | 282 | GLU | -1 | -0.886 | -0.940 | 18.355 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 | |
283 | 283 | ARG | 1 | 0.762 | 0.844 | 11.262 | 0.685 | 0.685 | 0.000 | 0.000 | 0.000 | 0.000 | |
284 | 284 | ASP | -1 | -0.936 | -0.971 | 17.359 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 | |
285 | 285 | VAL | 0 | -0.027 | -0.009 | 18.657 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
286 | 286 | ILE | 0 | 0.008 | 0.006 | 20.622 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
287 | 287 | MET | 0 | 0.007 | 0.005 | 18.638 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
288 | 288 | ARG | 1 | 0.826 | 0.914 | 21.805 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 | |
289 | 289 | GLU | -1 | -0.830 | -0.918 | 24.538 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 | |
290 | 290 | PHE | 0 | 0.021 | 0.022 | 24.467 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
291 | 291 | ARG | 1 | 0.840 | 0.911 | 20.244 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 | |
292 | 292 | SER | 0 | -0.049 | -0.019 | 26.693 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
293 | 293 | GLY | 0 | 0.022 | 0.020 | 29.326 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
294 | 294 | SER | 0 | -0.071 | -0.029 | 30.338 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
295 | 295 | SER | 0 | 0.000 | 0.006 | 27.001 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
296 | 296 | ARG | 1 | 0.946 | 0.954 | 29.673 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 | |
297 | 297 | VAL | 0 | 0.066 | 0.034 | 29.940 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
298 | 298 | LEU | 0 | -0.011 | 0.010 | 22.049 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
299 | 299 | ILE | 0 | 0.014 | 0.001 | 24.071 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
300 | 300 | THR | 0 | -0.024 | -0.038 | 19.413 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 | |
301 | 301 | THR | 0 | 0.038 | 0.010 | 16.214 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
302 | 302 | ASP | -1 | -0.803 | -0.900 | 16.244 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 | |
303 | 303 | LEU | 0 | -0.022 | 0.010 | 13.103 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
304 | 304 | LEU | 0 | 0.000 | -0.011 | 15.079 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
305 | 305 | ALA | 0 | 0.001 | 0.004 | 17.594 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
306 | 306 | ARG | 1 | 0.847 | 0.892 | 15.738 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 | |
307 | 307 | GLY | 0 | 0.023 | 0.021 | 17.586 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 | |
308 | 308 | ILE | 0 | -0.033 | -0.017 | 16.396 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
309 | 309 | ASP | -1 | -0.871 | -0.929 | 20.043 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 | |
310 | 310 | VAL | 0 | 0.024 | 0.000 | 23.632 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
311 | 311 | GLN | 0 | 0.046 | 0.020 | 26.435 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
312 | 312 | GLN | 0 | 0.001 | -0.010 | 30.073 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
313 | 313 | VAL | 0 | -0.019 | 0.014 | 26.775 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
314 | 314 | SER | 0 | -0.014 | -0.013 | 30.190 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
315 | 315 | LEU | 0 | -0.010 | -0.010 | 31.839 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
316 | 316 | VAL | 0 | -0.005 | -0.001 | 26.894 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
317 | 317 | ILE | 0 | 0.027 | 0.012 | 28.642 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
318 | 318 | ASN | 0 | -0.018 | -0.011 | 25.894 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 | |
319 | 319 | TYR | 0 | 0.056 | 0.021 | 27.311 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
320 | 320 | ASP | -1 | -0.786 | -0.878 | 24.790 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 | |
321 | 321 | LEU | 0 | 0.071 | 0.033 | 25.832 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
322 | 322 | PRO | 0 | -0.011 | 0.025 | 22.803 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
323 | 323 | THR | 0 | 0.016 | -0.009 | 21.409 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
324 | 324 | ASN | 0 | 0.014 | 0.006 | 19.368 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
325 | 325 | ARG | 1 | 0.991 | 0.993 | 21.730 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
326 | 326 | GLU | -1 | -0.855 | -0.923 | 20.815 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 | |
327 | 327 | ASN | 0 | -0.073 | -0.052 | 18.418 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
328 | 328 | TYR | 0 | 0.013 | 0.003 | 21.038 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
329 | 329 | ILE | 0 | 0.012 | 0.005 | 24.427 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
330 | 330 | HIS | 0 | -0.061 | -0.033 | 20.652 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
331 | 331 | ARG | 1 | 0.848 | 0.905 | 20.646 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 | |
332 | 332 | ILE | 0 | 0.032 | 0.010 | 23.544 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
333 | 333 | GLY | 0 | 0.020 | 0.020 | 25.891 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
334 | 334 | ARG | 1 | 0.743 | 0.859 | 21.616 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 | |
335 | 335 | GLY | 0 | 0.017 | 0.015 | 25.669 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
336 | 336 | GLY | 0 | -0.007 | -0.001 | 29.526 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
337 | 337 | ARG | 1 | 0.776 | 0.901 | 25.053 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 | |
338 | 338 | PHE | 0 | -0.019 | -0.028 | 29.921 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
339 | 339 | GLY | 0 | -0.001 | 0.003 | 31.929 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
340 | 340 | ARG | 1 | 0.875 | 0.951 | 33.827 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 | |
341 | 341 | LYS | 1 | 0.925 | 0.957 | 34.481 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 | |
342 | 342 | GLY | 0 | 0.094 | 0.043 | 33.458 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
343 | 343 | VAL | 0 | -0.042 | -0.005 | 33.744 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
344 | 344 | ALA | 0 | 0.007 | 0.002 | 30.545 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
345 | 345 | ILE | 0 | 0.019 | 0.014 | 31.815 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
346 | 346 | ASN | 0 | -0.009 | -0.009 | 30.213 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
347 | 347 | MET | 0 | -0.006 | 0.007 | 31.407 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
348 | 348 | VAL | 0 | -0.043 | -0.013 | 31.736 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
349 | 349 | THR | 0 | -0.019 | -0.033 | 32.904 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
350 | 350 | GLU | -1 | -0.945 | -0.984 | 35.294 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
351 | 351 | GLU | -1 | -0.939 | -0.974 | 32.130 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
352 | 352 | ASP | -1 | -0.860 | -0.894 | 30.261 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 | |
353 | 353 | LYS | 1 | 0.823 | 0.898 | 32.347 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
354 | 354 | ARG | 1 | 0.865 | 0.917 | 33.925 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
355 | 355 | THR | 0 | 0.061 | 0.026 | 27.805 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
356 | 356 | LEU | 0 | 0.028 | 0.017 | 30.627 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
357 | 357 | ARG | 1 | 0.860 | 0.929 | 32.555 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
358 | 358 | ASP | -1 | -0.856 | -0.914 | 30.229 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
359 | 359 | ILE | 0 | -0.028 | -0.010 | 27.768 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
360 | 360 | GLU | -1 | -0.797 | -0.878 | 30.287 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 | |
361 | 361 | THR | 0 | -0.068 | -0.066 | 33.769 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
362 | 362 | PHE | 0 | -0.037 | -0.009 | 25.496 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
363 | 363 | TYR | 0 | -0.062 | -0.070 | 25.672 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
364 | 364 | ASN | 0 | -0.107 | -0.050 | 32.251 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
365 | 365 | THR | 0 | -0.007 | 0.000 | 33.636 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
366 | 366 | SER | 0 | -0.075 | -0.068 | 36.653 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
367 | 367 | ILE | 0 | -0.060 | -0.023 | 32.585 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
368 | 368 | GLU | -1 | -0.840 | -0.888 | 36.972 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
369 | 369 | GLU | -1 | -0.954 | -0.984 | 39.186 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 | |
370 | 370 | MET | 0 | -0.053 | -0.016 | 38.968 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
371 | 371 | PRO | 0 | -0.008 | 0.003 | 41.005 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
372 | 372 | LEU | 0 | 0.014 | 0.004 | 43.761 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
373 | 373 | ASN | 0 | -0.060 | -0.038 | 46.064 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
374 | 374 | VAL | 0 | 0.054 | 0.026 | 39.406 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
375 | 375 | ALA | 0 | 0.034 | 0.001 | 41.400 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
376 | 376 | ASP | -1 | -0.919 | -0.947 | 42.373 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 | |
377 | 377 | LEU | 0 | -0.141 | -0.070 | 40.223 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
378 | 378 | ILE | -1 | -0.886 | -0.907 | 36.683 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 | |
379 | 379 | A | 0 | -0.364 | -0.302 | 19.458 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
380 | 379 | A | -1 | -0.530 | -0.626 | 13.821 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 | |
381 | 380 | G | 0 | -0.357 | -0.303 | 17.887 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
382 | 380 | G | -1 | -0.546 | -0.639 | 14.724 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 | |
383 | 381 | A | 0 | -0.372 | -0.307 | 17.198 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
384 | 381 | A | -1 | -0.622 | -0.683 | 15.040 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 | |
385 | 382 | G | 0 | -0.326 | -0.280 | 13.148 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 | |
386 | 382 | G | -1 | -0.510 | -0.673 | 15.689 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 | |
387 | 383 | A | 0 | -0.334 | -0.296 | 9.865 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
388 | 383 | A | -1 | -0.492 | -0.595 | 11.348 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 | |
389 | 384 | G | 0 | -0.394 | -0.334 | 5.605 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 | |
390 | 384 | G | -1 | -0.474 | -0.567 | 6.867 | -0.671 | -0.671 | 0.000 | 0.000 | 0.000 | 0.000 | |
395 | 387 | G | 0 | -0.330 | -0.291 | 5.695 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 | |
396 | 387 | G | -1 | -0.711 | -0.735 | 7.130 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 | |
397 | 388 | G | 0 | -0.366 | -0.301 | 9.270 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 | |
398 | 388 | G | 0 | 0.304 | 0.248 | 8.950 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |