FMODB ID: Z6K5N
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 | -7622056.279712 |
---|---|
FMO2-HF: Nuclear repulsion | 7452852.712969 |
FMO2-HF: Total energy | -169203.566743 |
FMO2-MP2: Total energy | -169681.300887 |
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. |
-305.715620 | -257.054397 | 63.541409 | -25.300421 | -86.902210 | 0.110617 |
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. |
-53.629 | -19.901 | 37.926 | -16.24 | -55.416 | -0.062 |
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 | 0.026 | 0.007 | 3.785 | -0.682 | 0.060 | 0.058 | -0.204 | -0.596 | 0.000 | |
132 | 132 | GLY | 0 | 0.025 | 0.014 | 2.431 | -3.021 | -0.677 | 7.389 | -4.795 | -4.939 | -0.004 | |
133 | 133 | ARG | 1 | 0.834 | 0.888 | 2.659 | 2.066 | -0.313 | 0.755 | 3.985 | -2.361 | -0.017 | |
134 | 134 | VAL | 0 | 0.027 | 0.006 | 5.057 | -0.297 | -0.155 | -0.001 | -0.014 | -0.127 | 0.000 | |
135 | 135 | PHE | 0 | 0.057 | 0.023 | 2.605 | -12.224 | -5.219 | 9.939 | -4.207 | -12.738 | 0.018 | |
136 | 136 | ASP | -1 | -0.835 | -0.865 | 2.613 | -5.017 | -3.021 | 0.515 | -0.690 | -1.822 | 0.001 | |
137 | 137 | MET | 0 | -0.002 | -0.004 | 3.387 | 0.345 | 0.494 | 0.025 | 0.133 | -0.307 | 0.000 | |
139 | 139 | ASN | 0 | -0.110 | -0.070 | 2.804 | -1.073 | 0.456 | 0.593 | -0.560 | -1.562 | -0.004 | |
140 | 140 | ARG | 1 | 0.841 | 0.900 | 4.792 | 1.452 | 1.567 | -0.001 | -0.005 | -0.108 | 0.000 | |
166 | 166 | ASP | -1 | -0.881 | -0.933 | 4.736 | -0.139 | -0.086 | -0.001 | -0.009 | -0.043 | 0.000 | |
167 | 167 | GLN | 0 | 0.039 | 0.005 | 2.722 | -8.688 | -3.522 | 5.697 | -3.037 | -7.827 | -0.008 | |
168 | 168 | ILE | 0 | -0.016 | -0.016 | 3.478 | -2.169 | -1.905 | 0.008 | 0.500 | -0.771 | -0.001 | |
170 | 170 | ASP | -1 | -0.888 | -0.936 | 2.797 | -6.810 | -2.709 | 0.794 | -2.161 | -2.735 | -0.023 | |
171 | 171 | ILE | 0 | -0.086 | -0.054 | 3.207 | -0.019 | 0.913 | 0.053 | -0.139 | -0.846 | 0.000 | |
172 | 172 | PHE | 0 | -0.033 | -0.018 | 5.306 | 0.378 | 0.391 | -0.001 | -0.001 | -0.010 | 0.000 | |
391 | 385 | G | 0 | -0.327 | -0.288 | 1.829 | -3.337 | -2.783 | 3.453 | -1.368 | -2.639 | -0.011 | |
392 | 385 | G | -1 | -0.434 | -0.567 | 2.536 | -3.939 | -1.779 | 0.374 | -0.857 | -1.677 | -0.005 | |
393 | 386 | A | 0 | -0.357 | -0.304 | 2.720 | -9.297 | -1.584 | 7.726 | -2.376 | -13.063 | -0.011 | |
394 | 386 | A | -1 | -0.561 | -0.675 | 2.661 | -1.085 | 0.044 | 0.551 | -0.435 | -1.245 | 0.003 | |
1 | 1 | GLU | 0 | -0.124 | -0.080 | 39.064 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
2 | 2 | ILE | 0 | 0.008 | 0.001 | 36.745 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
3 | 3 | VAL | 0 | 0.039 | 0.028 | 36.420 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
4 | 4 | ASP | -1 | -0.924 | -0.963 | 37.522 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | SER | 0 | 0.068 | 0.024 | 38.452 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | PHE | 0 | 0.010 | -0.017 | 31.216 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | ASP | -1 | -0.922 | -0.963 | 35.704 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | ASP | -1 | -0.844 | -0.912 | 38.402 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | MET | 0 | -0.173 | -0.086 | 32.085 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | ASN | 0 | -0.072 | -0.034 | 34.547 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | LEU | 0 | -0.033 | -0.014 | 31.079 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | SER | 0 | 0.063 | 0.043 | 32.252 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | GLU | -1 | -0.837 | -0.927 | 34.269 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.108 | -0.063 | 32.884 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | LEU | 0 | 0.032 | 0.021 | 28.640 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | LEU | 0 | 0.011 | 0.000 | 31.922 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | ARG | 1 | 0.920 | 0.953 | 34.927 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | GLY | 0 | 0.036 | 0.032 | 31.664 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | ILE | 0 | -0.036 | -0.024 | 30.974 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | TYR | 0 | 0.022 | 0.007 | 32.727 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
21 | 21 | ALA | 0 | -0.036 | -0.009 | 34.015 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
22 | 22 | TYR | 0 | -0.045 | -0.019 | 26.633 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
23 | 23 | GLY | 0 | -0.011 | 0.000 | 32.281 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
24 | 24 | PHE | 0 | -0.066 | -0.031 | 30.216 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
25 | 25 | GLU | -1 | -0.913 | -0.963 | 35.092 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 | |
26 | 26 | LYS | 1 | 0.961 | 0.977 | 37.846 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 | |
27 | 27 | PRO | 0 | -0.013 | 0.023 | 33.377 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
28 | 28 | SER | 0 | 0.014 | 0.009 | 31.789 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
29 | 29 | ALA | 0 | 0.043 | 0.003 | 33.412 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
30 | 30 | ILE | 0 | 0.008 | -0.007 | 28.362 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
31 | 31 | GLN | 0 | 0.020 | 0.009 | 28.394 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
32 | 32 | GLN | 0 | 0.054 | 0.025 | 29.562 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
33 | 33 | ARG | 1 | 0.910 | 0.959 | 30.899 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 | |
34 | 34 | ALA | 0 | 0.018 | 0.003 | 25.867 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
35 | 35 | ILE | 0 | 0.030 | 0.012 | 26.709 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
36 | 36 | LEU | 0 | 0.002 | 0.010 | 28.031 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
37 | 37 | PRO | 0 | -0.043 | -0.033 | 26.834 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
38 | 38 | CYS | 0 | -0.010 | 0.015 | 22.373 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
39 | 39 | ILE | 0 | 0.057 | 0.030 | 24.729 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
40 | 40 | LYS | 1 | 0.876 | 0.944 | 27.144 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 | |
41 | 41 | GLY | 0 | 0.052 | 0.034 | 23.747 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
42 | 42 | TYR | 0 | -0.034 | -0.004 | 23.219 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
43 | 43 | ASP | -1 | -0.698 | -0.821 | 20.020 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 | |
44 | 44 | VAL | 0 | -0.064 | -0.036 | 20.932 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
45 | 45 | ILE | 0 | 0.006 | -0.002 | 20.404 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
46 | 46 | ALA | 0 | 0.009 | -0.002 | 22.464 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
47 | 47 | GLN | 0 | 0.002 | 0.006 | 23.452 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
48 | 48 | ALA | 0 | -0.029 | -0.013 | 24.524 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
49 | 49 | GLN | 0 | 0.047 | 0.015 | 25.140 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
50 | 50 | SER | 0 | 0.012 | 0.003 | 27.463 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
51 | 51 | GLY | 0 | 0.041 | 0.019 | 28.329 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
52 | 52 | THR | 0 | -0.055 | -0.036 | 27.978 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
53 | 53 | GLY | 0 | 0.071 | 0.044 | 27.545 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
54 | 54 | LYS | 1 | 0.760 | 0.863 | 19.938 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 | |
55 | 55 | THR | 0 | 0.018 | -0.009 | 20.967 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
56 | 56 | ALA | 0 | 0.065 | 0.027 | 22.499 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
57 | 57 | THR | 0 | -0.024 | -0.007 | 24.557 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
58 | 58 | PHE | 0 | 0.038 | 0.022 | 18.731 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
59 | 59 | ALA | 0 | 0.007 | 0.011 | 22.179 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
60 | 60 | ILE | 0 | 0.037 | 0.013 | 23.008 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
61 | 61 | SER | 0 | -0.016 | -0.029 | 23.475 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
62 | 62 | ILE | 0 | -0.023 | -0.008 | 18.837 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
63 | 63 | LEU | 0 | 0.021 | 0.004 | 22.775 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
64 | 64 | GLN | 0 | 0.022 | 0.027 | 25.526 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
65 | 65 | GLN | 0 | -0.060 | -0.033 | 23.493 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
66 | 66 | ILE | 0 | -0.065 | -0.024 | 21.613 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
67 | 67 | GLU | -1 | -0.905 | -0.940 | 25.364 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 | |
68 | 68 | LEU | 0 | 0.017 | -0.014 | 26.073 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
69 | 69 | ASP | -1 | -0.886 | -0.926 | 27.152 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 | |
70 | 70 | LEU | 0 | -0.079 | -0.038 | 21.711 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
71 | 71 | LYS | 1 | 0.938 | 0.967 | 23.205 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 | |
72 | 72 | ALA | 0 | -0.016 | -0.019 | 18.115 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
73 | 73 | THR | 0 | -0.003 | 0.005 | 15.319 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
74 | 74 | GLN | 0 | -0.029 | -0.021 | 17.753 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
75 | 75 | ALA | 0 | -0.010 | -0.006 | 16.914 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
76 | 76 | LEU | 0 | -0.005 | 0.001 | 10.521 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
77 | 77 | VAL | 0 | -0.004 | 0.002 | 13.815 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 | |
78 | 78 | LEU | 0 | -0.010 | -0.001 | 7.141 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 | |
79 | 79 | ALA | 0 | 0.031 | -0.002 | 10.056 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 | |
80 | 80 | PRO | 0 | 0.031 | 0.008 | 9.012 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 | |
81 | 81 | THR | 0 | 0.013 | 0.006 | 8.847 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 | |
82 | 82 | ARG | 1 | 0.848 | 0.896 | 7.516 | 1.249 | 1.249 | 0.000 | 0.000 | 0.000 | 0.000 | |
83 | 83 | GLU | -1 | -0.767 | -0.869 | 11.566 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 | |
84 | 84 | LEU | 0 | -0.016 | 0.008 | 13.886 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 | |
85 | 85 | ALA | 0 | 0.028 | 0.010 | 12.024 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 | |
86 | 86 | GLN | 0 | 0.023 | 0.001 | 14.155 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 | |
87 | 87 | GLN | 0 | 0.008 | 0.010 | 16.717 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 | |
88 | 88 | ILE | 0 | 0.025 | 0.003 | 15.628 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
89 | 89 | GLN | 0 | 0.042 | 0.011 | 18.113 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
90 | 90 | LYS | 1 | 0.840 | 0.920 | 19.810 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 | |
91 | 91 | VAL | 0 | 0.023 | 0.017 | 22.834 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
92 | 92 | VAL | 0 | 0.010 | 0.000 | 19.974 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
93 | 93 | MET | 0 | -0.002 | 0.019 | 22.629 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
94 | 94 | ALA | 0 | -0.012 | 0.010 | 25.076 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
95 | 95 | LEU | 0 | -0.041 | -0.030 | 25.367 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
96 | 96 | GLY | 0 | 0.014 | -0.001 | 26.744 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
97 | 97 | ASP | -1 | -0.937 | -0.950 | 27.724 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 | |
98 | 98 | TYR | 0 | -0.042 | -0.036 | 30.224 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
99 | 99 | MET | 0 | -0.061 | -0.027 | 28.679 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
100 | 100 | GLY | 0 | 0.006 | 0.016 | 29.356 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
101 | 101 | ALA | 0 | -0.044 | -0.013 | 25.171 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
102 | 102 | SER | 0 | 0.011 | 0.022 | 21.877 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
103 | 103 | CYS | 0 | -0.056 | -0.039 | 18.640 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
104 | 104 | HIS | 0 | 0.012 | -0.020 | 13.695 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 | |
105 | 105 | ALA | 0 | -0.003 | 0.008 | 14.929 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
106 | 106 | CYS | 0 | -0.101 | -0.030 | 10.352 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
107 | 107 | ILE | 0 | 0.023 | 0.001 | 9.686 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 | |
108 | 108 | GLY | 0 | 0.035 | 0.026 | 7.823 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 | |
109 | 109 | GLY | 0 | -0.013 | -0.018 | 8.382 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 | |
110 | 110 | THR | 0 | -0.039 | -0.012 | 11.195 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 | |
111 | 111 | ASN | 0 | 0.054 | 0.015 | 11.026 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 | |
112 | 112 | VAL | 0 | 0.069 | 0.027 | 7.274 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 | |
113 | 113 | ARG | 1 | 0.911 | 0.953 | 10.411 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 | |
114 | 114 | ALA | 0 | 0.039 | 0.012 | 13.064 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
115 | 115 | GLU | -1 | -0.805 | -0.877 | 10.301 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 | |
116 | 116 | VAL | 0 | 0.061 | 0.021 | 9.969 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
117 | 117 | GLN | 0 | -0.023 | 0.007 | 13.185 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
118 | 118 | LYS | 1 | 0.922 | 0.946 | 16.686 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 | |
119 | 119 | LEU | 0 | 0.029 | 0.026 | 12.042 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
120 | 120 | GLN | 0 | -0.044 | -0.032 | 15.380 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
121 | 121 | MET | 0 | -0.092 | -0.033 | 17.930 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 | |
122 | 122 | GLU | -1 | -0.963 | -0.986 | 20.091 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 | |
123 | 123 | ALA | 0 | -0.012 | 0.000 | 18.826 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
124 | 124 | PRO | 0 | 0.019 | 0.017 | 17.263 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
125 | 125 | HIS | 0 | 0.090 | 0.054 | 18.665 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 | |
126 | 126 | ILE | 0 | -0.045 | -0.022 | 17.538 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
127 | 127 | ILE | 0 | -0.007 | 0.000 | 11.859 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
128 | 128 | VAL | 0 | 0.005 | 0.005 | 13.743 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
129 | 129 | GLY | 0 | 0.017 | -0.006 | 10.503 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
130 | 130 | THR | 0 | -0.021 | -0.023 | 6.339 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 | |
138 | 138 | LEU | 0 | -0.008 | 0.013 | 6.355 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 | |
141 | 141 | ARG | 1 | 0.878 | 0.950 | 7.190 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 | |
142 | 142 | TYR | 0 | 0.017 | 0.015 | 9.614 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 | |
143 | 143 | LEU | 0 | 0.002 | 0.003 | 9.343 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 | |
144 | 144 | SER | 0 | 0.012 | -0.003 | 11.331 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 | |
145 | 145 | PRO | 0 | 0.024 | 0.002 | 12.442 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
146 | 146 | LYS | 1 | 0.879 | 0.945 | 15.264 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 | |
147 | 147 | TYR | 0 | 0.002 | -0.004 | 17.541 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
148 | 148 | ILE | 0 | -0.030 | -0.003 | 13.634 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
149 | 149 | LYS | 1 | 0.921 | 0.969 | 16.797 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 | |
150 | 150 | MET | 0 | -0.024 | -0.006 | 17.109 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
151 | 151 | PHE | 0 | -0.014 | -0.016 | 8.428 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
152 | 152 | VAL | 0 | -0.004 | -0.005 | 13.977 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 | |
153 | 153 | LEU | 0 | 0.012 | 0.005 | 10.632 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 | |
154 | 154 | ASP | -1 | -0.759 | -0.883 | 14.208 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 | |
155 | 155 | GLU | -1 | -0.833 | -0.911 | 14.522 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 | |
156 | 156 | ALA | 0 | -0.004 | -0.015 | 14.584 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
157 | 157 | ASP | -1 | -0.788 | -0.847 | 14.783 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 | |
158 | 158 | GLU | -1 | -0.875 | -0.928 | 11.702 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 | |
159 | 159 | MET | 0 | -0.060 | -0.002 | 8.069 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
160 | 160 | LEU | 0 | -0.031 | -0.020 | 10.398 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
161 | 161 | SER | 0 | 0.026 | 0.001 | 11.399 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 | |
162 | 162 | ARG | 1 | 0.743 | 0.845 | 10.842 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 | |
163 | 163 | GLY | 0 | 0.091 | 0.070 | 8.504 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 | |
164 | 164 | PHE | 0 | 0.010 | -0.004 | 5.219 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 | |
165 | 165 | LYS | 1 | 0.920 | 0.960 | 6.950 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 | |
169 | 169 | TYR | 0 | 0.002 | -0.019 | 6.211 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
173 | 173 | GLN | 0 | -0.006 | 0.008 | 8.126 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 | |
174 | 174 | LYS | 1 | 0.875 | 0.950 | 6.967 | -1.054 | -1.054 | 0.000 | 0.000 | 0.000 | 0.000 | |
175 | 175 | LEU | 0 | 0.012 | 0.011 | 9.444 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
176 | 176 | ASN | 0 | 0.020 | 0.011 | 11.680 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 | |
177 | 177 | SER | 0 | 0.059 | 0.036 | 14.501 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
178 | 178 | ASN | 0 | -0.047 | -0.034 | 15.460 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
179 | 179 | THR | 0 | -0.014 | 0.004 | 14.072 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
180 | 180 | GLN | 0 | -0.009 | -0.007 | 16.982 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
181 | 181 | VAL | 0 | -0.024 | -0.017 | 14.595 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 | |
182 | 182 | VAL | 0 | -0.012 | -0.013 | 16.440 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
183 | 183 | LEU | 0 | 0.010 | 0.003 | 14.991 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
184 | 184 | LEU | 0 | -0.013 | -0.006 | 18.140 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
185 | 185 | SER | 0 | -0.001 | -0.021 | 18.500 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
186 | 186 | ALA | 0 | 0.038 | 0.041 | 20.580 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
187 | 187 | THR | 0 | 0.002 | -0.010 | 20.311 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
188 | 188 | MET | 0 | 0.000 | -0.013 | 19.066 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
189 | 189 | PRO | 0 | 0.042 | 0.029 | 19.608 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
190 | 190 | SER | 0 | -0.002 | -0.007 | 21.964 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
191 | 191 | ASP | -1 | -0.870 | -0.933 | 19.927 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
192 | 192 | VAL | 0 | -0.003 | -0.003 | 16.722 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
193 | 193 | LEU | 0 | -0.012 | -0.018 | 18.151 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
194 | 194 | GLU | -1 | -0.831 | -0.883 | 19.803 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
195 | 195 | VAL | 0 | -0.035 | -0.008 | 13.174 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
196 | 196 | THR | 0 | 0.016 | -0.009 | 15.530 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
197 | 197 | LYS | 1 | 0.768 | 0.865 | 17.170 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
198 | 198 | LYS | 1 | 0.914 | 0.976 | 11.959 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
199 | 199 | PHE | 0 | -0.031 | -0.006 | 9.557 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
200 | 200 | MET | 0 | -0.050 | -0.016 | 14.879 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
201 | 201 | ARG | 1 | 0.758 | 0.833 | 17.141 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 | |
202 | 202 | ASP | -1 | -0.959 | -0.966 | 21.839 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
203 | 203 | PRO | 0 | -0.014 | 0.005 | 21.858 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
204 | 204 | ILE | 0 | 0.022 | 0.009 | 24.143 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
205 | 205 | ARG | 1 | 0.938 | 0.966 | 24.235 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
206 | 206 | ILE | 0 | -0.052 | -0.023 | 26.289 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
207 | 207 | LEU | 0 | -0.019 | -0.015 | 24.660 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
208 | 208 | VAL | 0 | 0.011 | 0.006 | 28.190 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
209 | 209 | LYS | 1 | 0.887 | 0.956 | 28.930 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 | |
210 | 210 | LYS | 1 | 0.981 | 0.980 | 27.643 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 | |
211 | 211 | GLU | -1 | -0.773 | -0.893 | 30.054 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 | |
212 | 212 | GLU | -1 | -1.013 | -1.007 | 32.357 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 | |
213 | 213 | LEU | 0 | -0.093 | -0.033 | 26.298 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
214 | 214 | THR | 0 | -0.016 | -0.011 | 29.712 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
215 | 215 | LEU | 0 | 0.029 | 0.021 | 27.654 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
216 | 216 | GLU | -1 | -0.903 | -0.952 | 32.132 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 | |
217 | 217 | GLY | 0 | -0.044 | -0.014 | 34.731 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
218 | 218 | ILE | 0 | -0.042 | -0.018 | 30.400 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
219 | 219 | ARG | 1 | 0.941 | 0.986 | 34.637 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 | |
220 | 220 | GLN | 0 | 0.064 | 0.032 | 32.006 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
221 | 221 | PHE | 0 | 0.051 | 0.020 | 34.980 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
222 | 222 | TYR | 0 | -0.019 | -0.015 | 34.516 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
223 | 223 | ILE | 0 | 0.053 | 0.040 | 35.741 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
224 | 224 | ASN | 0 | -0.046 | -0.039 | 36.460 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
225 | 225 | VAL | 0 | 0.043 | 0.015 | 34.758 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
226 | 226 | GLU | -1 | -0.930 | -0.948 | 37.975 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
227 | 227 | ARG | 1 | 0.941 | 0.963 | 36.598 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
228 | 228 | GLU | -1 | -0.774 | -0.883 | 29.498 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 | |
229 | 229 | GLU | -1 | -0.997 | -1.003 | 33.360 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 | |
230 | 230 | TRP | 0 | 0.044 | 0.010 | 35.479 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
231 | 231 | LYS | 1 | 0.834 | 0.934 | 28.466 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 | |
232 | 232 | LEU | 0 | 0.008 | 0.005 | 32.413 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
233 | 233 | ASP | -1 | -0.817 | -0.911 | 34.455 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 | |
234 | 234 | THR | 0 | -0.003 | -0.007 | 36.325 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
235 | 235 | LEU | 0 | -0.012 | -0.013 | 31.159 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
236 | 236 | CYS | 0 | -0.116 | -0.064 | 35.315 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
237 | 237 | ASP | -1 | -0.868 | -0.920 | 38.037 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 | |
238 | 238 | LEU | 0 | -0.036 | -0.014 | 34.931 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
239 | 239 | TYR | 0 | -0.034 | -0.040 | 32.387 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
240 | 240 | GLU | -1 | -0.941 | -0.959 | 37.147 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 | |
241 | 241 | THR | 0 | -0.025 | -0.029 | 36.562 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
242 | 242 | LEU | 0 | -0.023 | -0.005 | 32.898 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
243 | 243 | THR | 0 | -0.017 | -0.004 | 36.504 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
244 | 244 | ILE | 0 | -0.013 | 0.008 | 38.836 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
245 | 245 | THR | 0 | -0.036 | -0.024 | 34.410 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
246 | 246 | GLN | 0 | -0.053 | -0.023 | 28.105 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
247 | 247 | ALA | 0 | 0.041 | 0.014 | 29.951 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
248 | 248 | VAL | 0 | -0.024 | -0.015 | 23.262 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
249 | 249 | ILE | 0 | 0.022 | 0.013 | 26.084 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
250 | 250 | PHE | 0 | -0.001 | -0.008 | 19.994 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
251 | 251 | ILE | 0 | -0.029 | -0.014 | 21.667 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
252 | 252 | ASN | 0 | 0.011 | -0.008 | 20.185 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 | |
253 | 253 | THR | 0 | -0.030 | -0.012 | 18.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
254 | 254 | ARG | 1 | 0.903 | 0.913 | 10.754 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 | |
255 | 255 | ARG | 1 | 0.941 | 0.969 | 18.636 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 | |
256 | 256 | LYS | 1 | 0.803 | 0.882 | 21.565 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 | |
257 | 257 | VAL | 0 | 0.028 | 0.015 | 20.260 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
258 | 258 | ASP | -1 | -0.956 | -0.963 | 22.240 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 | |
259 | 259 | TRP | 0 | 0.051 | 0.025 | 24.000 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
260 | 260 | LEU | 0 | -0.015 | -0.009 | 26.592 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
261 | 261 | THR | 0 | -0.009 | -0.026 | 25.528 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
262 | 262 | GLU | -1 | -0.966 | -0.975 | 28.162 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 | |
263 | 263 | LYS | 1 | 0.964 | 0.975 | 30.217 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 | |
264 | 264 | MET | 0 | -0.013 | -0.010 | 31.248 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
265 | 265 | HIS | 0 | 0.003 | 0.010 | 29.487 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
266 | 266 | ALA | 0 | -0.044 | -0.012 | 34.248 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
267 | 267 | ARG | 1 | 0.776 | 0.877 | 36.210 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 | |
268 | 268 | ASP | -1 | -0.914 | -0.933 | 37.744 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 | |
269 | 269 | PHE | 0 | -0.021 | -0.017 | 35.081 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
270 | 270 | THR | 0 | -0.017 | -0.010 | 32.564 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
271 | 271 | VAL | 0 | 0.002 | 0.004 | 28.108 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
272 | 272 | SER | 0 | -0.023 | -0.003 | 25.602 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
273 | 273 | ALA | 0 | 0.032 | 0.026 | 22.612 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
274 | 274 | MET | 0 | -0.032 | -0.016 | 17.150 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
275 | 275 | HIS | 0 | 0.042 | 0.011 | 16.525 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
276 | 276 | GLY | 0 | 0.039 | -0.002 | 12.676 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
277 | 277 | ASP | -1 | -0.916 | -0.936 | 12.414 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 | |
278 | 278 | MET | 0 | -0.086 | -0.017 | 14.779 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
279 | 279 | ASP | -1 | -0.867 | -0.933 | 14.007 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 | |
280 | 280 | GLN | 0 | -0.031 | -0.042 | 12.993 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 | |
281 | 281 | LYS | 1 | 0.836 | 0.902 | 15.292 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 | |
282 | 282 | GLU | -1 | -0.803 | -0.877 | 18.615 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 | |
283 | 283 | ARG | 1 | 0.815 | 0.861 | 11.218 | 0.690 | 0.690 | 0.000 | 0.000 | 0.000 | 0.000 | |
284 | 284 | ASP | -1 | -0.896 | -0.947 | 18.062 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 | |
285 | 285 | VAL | 0 | -0.023 | -0.016 | 19.482 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
286 | 286 | ILE | 0 | 0.031 | 0.015 | 20.071 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
287 | 287 | MET | 0 | -0.006 | 0.006 | 19.419 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
288 | 288 | ARG | 1 | 0.882 | 0.942 | 21.911 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 | |
289 | 289 | GLU | -1 | -0.873 | -0.928 | 24.694 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 | |
290 | 290 | PHE | 0 | 0.009 | 0.014 | 24.672 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
291 | 291 | ARG | 1 | 0.865 | 0.918 | 20.299 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 | |
292 | 292 | SER | 0 | -0.077 | -0.059 | 26.946 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
293 | 293 | GLY | 0 | -0.002 | 0.005 | 29.562 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
294 | 294 | SER | 0 | 0.014 | 0.022 | 30.954 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
295 | 295 | SER | 0 | -0.042 | -0.013 | 26.734 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
296 | 296 | ARG | 1 | 0.887 | 0.928 | 29.731 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 | |
297 | 297 | VAL | 0 | 0.015 | -0.010 | 28.843 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
298 | 298 | LEU | 0 | -0.011 | 0.015 | 22.148 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
299 | 299 | ILE | 0 | 0.016 | 0.012 | 24.129 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
300 | 300 | THR | 0 | -0.009 | -0.036 | 18.962 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
301 | 301 | THR | 0 | 0.031 | 0.011 | 15.672 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
302 | 302 | ASP | -1 | -0.792 | -0.882 | 16.068 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 | |
303 | 303 | LEU | 0 | -0.032 | 0.013 | 12.764 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
304 | 304 | LEU | 0 | -0.005 | -0.016 | 14.669 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
305 | 305 | ALA | 0 | 0.014 | 0.010 | 17.130 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 | |
306 | 306 | ARG | 1 | 0.825 | 0.893 | 15.081 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 | |
307 | 307 | GLY | 0 | 0.042 | 0.021 | 17.505 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
308 | 308 | ILE | 0 | -0.035 | -0.019 | 17.537 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
309 | 309 | ASP | -1 | -0.876 | -0.921 | 20.493 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 | |
310 | 310 | VAL | 0 | -0.028 | -0.005 | 23.680 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
311 | 311 | GLN | 0 | 0.060 | 0.021 | 26.237 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
312 | 312 | GLN | 0 | 0.016 | 0.007 | 29.763 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
313 | 313 | VAL | 0 | -0.045 | -0.003 | 26.979 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
314 | 314 | SER | 0 | 0.025 | 0.002 | 30.110 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
315 | 315 | LEU | 0 | 0.014 | 0.023 | 31.612 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
316 | 316 | VAL | 0 | -0.024 | -0.010 | 26.533 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
317 | 317 | ILE | 0 | 0.025 | 0.011 | 28.683 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
318 | 318 | ASN | 0 | -0.007 | -0.001 | 25.609 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
319 | 319 | TYR | 0 | 0.058 | 0.021 | 27.369 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
320 | 320 | ASP | -1 | -0.763 | -0.857 | 24.384 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 | |
321 | 321 | LEU | 0 | 0.034 | 0.016 | 25.614 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
322 | 322 | PRO | 0 | -0.006 | 0.024 | 22.079 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
323 | 323 | THR | 0 | 0.040 | 0.009 | 21.435 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
324 | 324 | ASN | 0 | -0.028 | -0.023 | 19.219 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
325 | 325 | ARG | 1 | 0.978 | 0.996 | 21.343 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 | |
326 | 326 | GLU | -1 | -0.843 | -0.933 | 20.438 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 | |
327 | 327 | ASN | 0 | -0.059 | -0.047 | 18.552 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
328 | 328 | TYR | 0 | 0.020 | 0.011 | 20.798 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
329 | 329 | ILE | 0 | 0.020 | 0.012 | 23.843 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
330 | 330 | HIS | 0 | -0.081 | -0.050 | 20.196 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
331 | 331 | ARG | 1 | 0.803 | 0.871 | 20.241 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 | |
332 | 332 | ILE | 0 | 0.011 | 0.002 | 23.305 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
333 | 333 | GLY | 0 | 0.026 | 0.029 | 25.365 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
334 | 334 | ARG | 1 | 0.791 | 0.891 | 20.800 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 | |
335 | 335 | GLY | 0 | 0.009 | 0.009 | 24.911 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
336 | 336 | GLY | 0 | 0.016 | 0.008 | 28.759 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
337 | 337 | ARG | 1 | 0.765 | 0.891 | 25.975 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 | |
338 | 338 | PHE | 0 | -0.035 | -0.036 | 29.802 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
339 | 339 | GLY | 0 | 0.004 | 0.012 | 31.675 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
340 | 340 | ARG | 1 | 0.826 | 0.916 | 32.692 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 | |
341 | 341 | LYS | 1 | 0.964 | 0.973 | 34.250 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 | |
342 | 342 | GLY | 0 | 0.047 | 0.018 | 33.658 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
343 | 343 | VAL | 0 | -0.036 | -0.014 | 33.798 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
344 | 344 | ALA | 0 | 0.001 | -0.002 | 30.671 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
345 | 345 | ILE | 0 | 0.017 | 0.013 | 32.063 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
346 | 346 | ASN | 0 | -0.024 | -0.031 | 29.929 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
347 | 347 | MET | 0 | -0.012 | 0.004 | 31.136 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
348 | 348 | VAL | 0 | -0.025 | -0.003 | 31.850 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
349 | 349 | THR | 0 | -0.007 | -0.029 | 32.227 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
350 | 350 | GLU | -1 | -0.979 | -1.010 | 34.768 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
351 | 351 | GLU | -1 | -0.982 | -0.985 | 30.514 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 | |
352 | 352 | ASP | -1 | -0.796 | -0.857 | 29.918 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 | |
353 | 353 | LYS | 1 | 0.943 | 0.962 | 32.119 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 | |
354 | 354 | ARG | 1 | 0.840 | 0.907 | 31.822 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 | |
355 | 355 | THR | 0 | 0.089 | 0.041 | 27.284 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
356 | 356 | LEU | 0 | 0.038 | 0.024 | 29.738 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
357 | 357 | ARG | 1 | 0.953 | 0.970 | 32.065 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
358 | 358 | ASP | -1 | -0.857 | -0.908 | 29.240 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 | |
359 | 359 | ILE | 0 | -0.036 | -0.009 | 27.467 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
360 | 360 | GLU | -1 | -0.845 | -0.923 | 30.261 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 | |
361 | 361 | THR | 0 | -0.082 | -0.051 | 32.571 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
362 | 362 | PHE | 0 | -0.081 | -0.045 | 25.336 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
363 | 363 | TYR | 0 | -0.034 | -0.038 | 25.529 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
364 | 364 | ASN | 0 | -0.075 | -0.034 | 31.948 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
365 | 365 | THR | 0 | -0.040 | -0.017 | 33.997 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
366 | 366 | SER | 0 | -0.054 | -0.037 | 36.948 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
367 | 367 | ILE | 0 | -0.071 | -0.035 | 32.404 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
368 | 368 | GLU | -1 | -0.833 | -0.886 | 36.832 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 | |
369 | 369 | GLU | -1 | -0.920 | -0.975 | 38.837 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 | |
370 | 370 | MET | 0 | -0.068 | -0.025 | 38.721 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
371 | 371 | PRO | 0 | -0.037 | -0.009 | 41.149 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
372 | 372 | LEU | 0 | -0.004 | -0.020 | 43.477 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
373 | 373 | ASN | 0 | -0.059 | -0.022 | 45.025 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
374 | 374 | VAL | 0 | 0.035 | 0.004 | 38.970 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
375 | 375 | ALA | 0 | 0.013 | -0.005 | 40.471 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
376 | 376 | ASP | -1 | -0.814 | -0.887 | 41.516 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 | |
377 | 377 | LEU | 0 | -0.184 | -0.095 | 40.733 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
378 | 378 | ILE | -1 | -0.965 | -0.969 | 37.093 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 | |
379 | 379 | A | 0 | -0.376 | -0.292 | 17.427 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
380 | 379 | A | -1 | -0.505 | -0.630 | 12.498 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 | |
381 | 380 | G | 0 | -0.374 | -0.322 | 15.713 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
382 | 380 | G | -1 | -0.536 | -0.634 | 13.845 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 | |
383 | 381 | A | 0 | -0.364 | -0.318 | 15.251 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
384 | 381 | A | -1 | -0.614 | -0.669 | 14.598 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
385 | 382 | G | 0 | -0.362 | -0.303 | 12.224 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
386 | 382 | G | -1 | -0.545 | -0.671 | 14.957 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 | |
387 | 383 | A | 0 | -0.328 | -0.288 | 8.600 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 | |
388 | 383 | A | -1 | -0.477 | -0.599 | 10.742 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 | |
389 | 384 | A | 0 | -0.359 | -0.303 | 5.469 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 | |
390 | 384 | A | -1 | -0.470 | -0.578 | 7.156 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 | |
395 | 387 | G | 0 | -0.322 | -0.286 | 5.845 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 | |
396 | 387 | G | -1 | -0.661 | -0.702 | 7.457 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 | |
397 | 388 | G | 0 | -0.309 | -0.270 | 8.790 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 | |
398 | 388 | G | 0 | 0.232 | 0.226 | 11.904 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |