FMODB ID: 72QVK
Calculation Name: 6XKI-A-MD433-91ns
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 | -7591894.666738 |
---|---|
FMO2-HF: Nuclear repulsion | 7422690.905114 |
FMO2-HF: Total energy | -169203.761625 |
FMO2-MP2: Total energy | -169681.325962 |
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. |
-305.364260 | -252.908218 | 40.509138 | -22.256665 | -70.708516 | 0.084826 |
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. |
-60.123 | -22.686 | 33.958 | -17.773 | -53.625 | -0.079 |
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 | 0.011 | -0.003 | 3.217 | -1.113 | -0.119 | 0.575 | -0.293 | -1.275 | 0.001 | |
132 | 132 | GLY | 0 | 0.028 | 0.027 | 2.358 | -2.411 | 0.004 | 4.438 | -2.712 | -4.141 | -0.008 | |
133 | 133 | ARG | 1 | 0.845 | 0.877 | 2.483 | -2.724 | -1.937 | 1.281 | 0.410 | -2.478 | -0.020 | |
134 | 134 | VAL | 0 | 0.040 | 0.021 | 5.131 | -0.495 | -0.333 | -0.001 | -0.013 | -0.148 | 0.000 | |
135 | 135 | PHE | 0 | 0.046 | 0.010 | 2.383 | -11.863 | -4.676 | 9.678 | -3.988 | -12.878 | 0.014 | |
136 | 136 | ASP | -1 | -0.877 | -0.909 | 2.374 | -9.806 | -6.292 | 2.371 | -2.429 | -3.456 | -0.013 | |
137 | 137 | MET | 0 | -0.025 | -0.027 | 3.158 | 1.946 | 1.390 | 0.065 | 0.946 | -0.455 | 0.000 | |
139 | 139 | ASN | 0 | -0.076 | -0.040 | 2.973 | 0.210 | 1.192 | 0.110 | -0.269 | -0.823 | -0.001 | |
140 | 140 | ARG | 1 | 0.893 | 0.956 | 5.142 | 1.480 | 1.529 | -0.001 | -0.003 | -0.045 | 0.000 | |
167 | 167 | GLN | 0 | -0.003 | 0.002 | 2.787 | -7.457 | -3.474 | 5.526 | -2.587 | -6.923 | -0.002 | |
168 | 168 | ILE | 0 | 0.011 | -0.004 | 3.458 | -2.283 | -1.644 | 0.080 | 0.271 | -0.990 | -0.002 | |
170 | 170 | ASP | -1 | -0.837 | -0.912 | 2.666 | -8.019 | -4.447 | 1.821 | -2.301 | -3.092 | -0.023 | |
171 | 171 | ILE | 0 | -0.065 | -0.043 | 2.842 | -0.801 | 0.458 | 0.205 | -0.219 | -1.246 | 0.000 | |
172 | 172 | PHE | 0 | -0.014 | -0.013 | 4.919 | 0.318 | 0.349 | -0.001 | -0.003 | -0.026 | 0.000 | |
391 | 385 | G | 0 | -0.335 | -0.292 | 1.973 | -2.466 | -1.484 | 2.064 | -0.908 | -2.138 | -0.009 | |
392 | 385 | G | -1 | -0.466 | -0.585 | 2.452 | -3.267 | -1.274 | 0.421 | -0.858 | -1.557 | -0.006 | |
393 | 386 | A | 0 | -0.348 | -0.295 | 2.866 | -8.687 | -0.377 | 4.779 | -2.370 | -10.720 | -0.015 | |
394 | 386 | A | -1 | -0.602 | -0.692 | 2.926 | -1.706 | -0.572 | 0.547 | -0.447 | -1.234 | 0.005 | |
1 | 1 | GLU | 0 | -0.060 | -0.043 | 40.237 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
2 | 2 | ILE | 0 | -0.020 | -0.011 | 39.517 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
3 | 3 | VAL | 0 | 0.045 | 0.021 | 36.642 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
4 | 4 | ASP | -1 | -0.920 | -0.954 | 37.311 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | SER | 0 | 0.072 | 0.026 | 38.445 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | PHE | 0 | 0.018 | -0.021 | 31.588 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
7 | 7 | ASP | -1 | -0.929 | -0.959 | 35.954 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | ASP | -1 | -0.857 | -0.919 | 38.793 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | MET | 0 | -0.192 | -0.092 | 32.103 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | ASN | 0 | -0.044 | -0.013 | 33.926 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | 11 | LEU | 0 | -0.021 | -0.007 | 30.841 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | 12 | SER | 0 | 0.038 | 0.012 | 32.805 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | 13 | GLU | -1 | -0.870 | -0.935 | 34.668 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | 14 | SER | 0 | -0.059 | -0.038 | 33.912 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | 15 | LEU | 0 | 0.030 | 0.021 | 28.539 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | 16 | LEU | 0 | 0.015 | 0.002 | 31.976 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | 17 | ARG | 1 | 0.896 | 0.955 | 34.767 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | 18 | GLY | 0 | 0.049 | 0.024 | 31.563 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | 19 | ILE | 0 | -0.026 | -0.015 | 30.428 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | 20 | TYR | 0 | -0.005 | -0.008 | 32.495 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
21 | 21 | ALA | 0 | -0.028 | 0.000 | 34.409 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
22 | 22 | TYR | 0 | -0.047 | -0.030 | 27.063 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
23 | 23 | GLY | 0 | -0.012 | 0.004 | 32.444 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
24 | 24 | PHE | 0 | -0.042 | -0.014 | 28.432 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
25 | 25 | GLU | -1 | -0.940 | -0.985 | 34.463 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 | |
26 | 26 | LYS | 1 | 0.964 | 0.975 | 36.340 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 | |
27 | 27 | PRO | 0 | -0.044 | 0.010 | 32.953 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
28 | 28 | SER | 0 | 0.037 | 0.012 | 31.758 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
29 | 29 | ALA | 0 | 0.036 | 0.002 | 33.350 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
30 | 30 | ILE | 0 | -0.007 | -0.016 | 26.894 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
31 | 31 | GLN | 0 | 0.031 | 0.009 | 28.455 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
32 | 32 | GLN | 0 | 0.010 | 0.016 | 29.910 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
33 | 33 | ARG | 1 | 0.879 | 0.936 | 29.534 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 | |
34 | 34 | ALA | 0 | 0.026 | 0.014 | 25.483 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
35 | 35 | ILE | 0 | 0.050 | 0.017 | 26.872 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
36 | 36 | LEU | 0 | 0.025 | 0.022 | 28.122 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
37 | 37 | PRO | 0 | -0.057 | -0.030 | 27.715 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
38 | 38 | CYS | 0 | 0.031 | 0.020 | 23.145 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
39 | 39 | ILE | 0 | 0.040 | 0.032 | 24.782 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
40 | 40 | LYS | 1 | 0.896 | 0.943 | 27.083 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
41 | 41 | GLY | 0 | 0.042 | 0.038 | 24.437 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
42 | 42 | TYR | 0 | -0.052 | -0.013 | 23.585 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
43 | 43 | ASP | -1 | -0.698 | -0.821 | 20.070 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
44 | 44 | VAL | 0 | -0.051 | -0.026 | 21.001 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
45 | 45 | ILE | 0 | 0.008 | 0.012 | 20.135 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
46 | 46 | ALA | 0 | 0.023 | -0.018 | 21.969 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
47 | 47 | GLN | 0 | -0.006 | -0.003 | 22.747 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
48 | 48 | ALA | 0 | -0.026 | -0.007 | 23.781 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
49 | 49 | GLN | 0 | 0.050 | 0.020 | 24.275 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
50 | 50 | SER | 0 | 0.021 | 0.019 | 25.265 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
51 | 51 | GLY | 0 | 0.030 | 0.020 | 26.578 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
52 | 52 | THR | 0 | -0.055 | -0.050 | 27.753 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
53 | 53 | GLY | 0 | 0.029 | 0.028 | 26.780 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
54 | 54 | LYS | 1 | 0.806 | 0.892 | 19.153 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 | |
55 | 55 | THR | 0 | 0.030 | 0.002 | 19.966 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
56 | 56 | ALA | 0 | 0.031 | 0.012 | 21.750 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
57 | 57 | THR | 0 | -0.007 | -0.005 | 23.686 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
58 | 58 | PHE | 0 | 0.047 | 0.026 | 18.028 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
59 | 59 | ALA | 0 | -0.001 | 0.010 | 21.820 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
60 | 60 | ILE | 0 | 0.021 | 0.010 | 22.739 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
61 | 61 | SER | 0 | -0.013 | -0.035 | 23.569 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
62 | 62 | ILE | 0 | -0.012 | -0.005 | 18.461 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
63 | 63 | LEU | 0 | -0.011 | -0.010 | 22.919 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
64 | 64 | GLN | 0 | 0.038 | 0.028 | 25.613 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
65 | 65 | GLN | 0 | -0.073 | -0.043 | 22.933 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
66 | 66 | ILE | 0 | -0.091 | -0.038 | 21.829 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
67 | 67 | GLU | -1 | -0.931 | -0.961 | 25.515 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 | |
68 | 68 | LEU | 0 | 0.026 | 0.001 | 26.099 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
69 | 69 | ASP | -1 | -0.856 | -0.920 | 26.862 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 | |
70 | 70 | LEU | 0 | -0.141 | -0.061 | 22.663 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
71 | 71 | LYS | 1 | 0.989 | 0.990 | 21.412 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 | |
72 | 72 | ALA | 0 | -0.028 | -0.008 | 17.864 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
73 | 73 | THR | 0 | 0.004 | -0.008 | 15.640 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
74 | 74 | GLN | 0 | -0.010 | -0.003 | 17.599 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 | |
75 | 75 | ALA | 0 | -0.012 | -0.006 | 16.797 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
76 | 76 | LEU | 0 | -0.012 | 0.002 | 9.305 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 | |
77 | 77 | VAL | 0 | 0.007 | 0.001 | 13.381 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 | |
78 | 78 | LEU | 0 | -0.003 | -0.004 | 7.007 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 | |
79 | 79 | ALA | 0 | 0.013 | 0.003 | 9.802 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 | |
80 | 80 | PRO | 0 | 0.044 | 0.014 | 8.725 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 | |
81 | 81 | THR | 0 | 0.018 | 0.005 | 8.893 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 | |
82 | 82 | ARG | 1 | 0.872 | 0.904 | 8.109 | 1.079 | 1.079 | 0.000 | 0.000 | 0.000 | 0.000 | |
83 | 83 | GLU | -1 | -0.771 | -0.871 | 11.664 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 | |
84 | 84 | LEU | 0 | -0.011 | 0.002 | 13.858 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 | |
85 | 85 | ALA | 0 | 0.010 | 0.007 | 12.343 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
86 | 86 | GLN | 0 | 0.035 | 0.007 | 14.479 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 | |
87 | 87 | GLN | 0 | -0.034 | -0.005 | 17.354 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
88 | 88 | ILE | 0 | 0.024 | 0.005 | 15.283 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
89 | 89 | GLN | 0 | 0.030 | 0.005 | 18.273 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
90 | 90 | LYS | 1 | 0.917 | 0.949 | 19.928 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 | |
91 | 91 | VAL | 0 | -0.003 | 0.025 | 22.558 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
92 | 92 | VAL | 0 | 0.010 | -0.012 | 19.643 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
93 | 93 | MET | 0 | -0.005 | 0.016 | 22.307 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
94 | 94 | ALA | 0 | -0.008 | 0.016 | 24.945 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
95 | 95 | LEU | 0 | -0.047 | -0.028 | 25.537 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
96 | 96 | GLY | 0 | 0.017 | 0.000 | 26.464 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
97 | 97 | ASP | -1 | -0.953 | -0.959 | 27.435 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 | |
98 | 98 | TYR | 0 | 0.000 | -0.023 | 29.912 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
99 | 99 | MET | 0 | -0.051 | -0.025 | 29.264 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
100 | 100 | GLY | 0 | 0.010 | 0.023 | 29.303 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
101 | 101 | ALA | 0 | -0.058 | -0.024 | 25.065 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
102 | 102 | SER | 0 | -0.046 | -0.055 | 22.067 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
103 | 103 | CYS | 0 | -0.066 | -0.046 | 18.285 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
104 | 104 | HIS | 0 | 0.010 | -0.008 | 13.844 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 | |
105 | 105 | ALA | 0 | 0.020 | 0.013 | 14.581 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
106 | 106 | CYS | 0 | -0.107 | -0.032 | 10.397 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 | |
107 | 107 | ILE | 0 | 0.010 | 0.000 | 9.416 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
108 | 108 | GLY | 0 | 0.013 | 0.012 | 7.839 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 | |
109 | 109 | GLY | 0 | 0.025 | 0.006 | 8.470 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 | |
110 | 110 | THR | 0 | -0.027 | 0.001 | 11.100 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 | |
111 | 111 | ASN | 0 | 0.031 | 0.001 | 11.592 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 | |
112 | 112 | VAL | 0 | 0.112 | 0.058 | 6.772 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 | |
113 | 113 | ARG | 1 | 0.950 | 0.973 | 10.225 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 | |
114 | 114 | ALA | 0 | -0.018 | -0.022 | 12.562 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 | |
115 | 115 | GLU | -1 | -0.793 | -0.876 | 10.345 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 | |
116 | 116 | VAL | 0 | 0.021 | 0.008 | 9.781 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
117 | 117 | GLN | 0 | -0.032 | -0.002 | 12.659 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 | |
118 | 118 | LYS | 1 | 0.923 | 0.955 | 16.033 | 0.495 | 0.495 | 0.000 | 0.000 | 0.000 | 0.000 | |
119 | 119 | LEU | 0 | 0.057 | 0.023 | 11.837 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 | |
120 | 120 | GLN | 0 | -0.060 | -0.022 | 15.851 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
121 | 121 | MET | 0 | -0.090 | -0.042 | 17.474 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 | |
122 | 122 | GLU | -1 | -0.889 | -0.927 | 18.963 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 | |
123 | 123 | ALA | 0 | -0.061 | -0.018 | 18.720 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 | |
124 | 124 | PRO | 0 | 0.034 | 0.038 | 17.011 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
125 | 125 | HIS | 0 | 0.076 | 0.036 | 18.704 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
126 | 126 | ILE | 0 | -0.046 | -0.028 | 17.229 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
127 | 127 | ILE | 0 | 0.016 | 0.005 | 11.659 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
128 | 128 | VAL | 0 | 0.009 | 0.011 | 13.384 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
129 | 129 | GLY | 0 | 0.023 | 0.002 | 10.201 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 | |
130 | 130 | THR | 0 | -0.012 | -0.015 | 6.274 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 | |
138 | 138 | LEU | 0 | -0.014 | 0.004 | 6.150 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 | |
141 | 141 | ARG | 1 | 0.866 | 0.932 | 7.223 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 | |
142 | 142 | TYR | 0 | 0.036 | 0.020 | 9.688 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 | |
143 | 143 | LEU | 0 | 0.022 | 0.037 | 10.095 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 | |
144 | 144 | SER | 0 | 0.016 | -0.013 | 11.065 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
145 | 145 | PRO | 0 | 0.032 | 0.007 | 11.761 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
146 | 146 | LYS | 1 | 0.892 | 0.960 | 14.370 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
147 | 147 | TYR | 0 | -0.010 | -0.027 | 17.453 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
148 | 148 | ILE | 0 | -0.016 | 0.018 | 12.719 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
149 | 149 | LYS | 1 | 0.891 | 0.964 | 16.906 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 | |
150 | 150 | MET | 0 | -0.008 | -0.001 | 17.767 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
151 | 151 | PHE | 0 | -0.004 | -0.005 | 8.794 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 | |
152 | 152 | VAL | 0 | 0.009 | -0.003 | 13.917 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
153 | 153 | LEU | 0 | 0.007 | 0.007 | 10.348 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
154 | 154 | ASP | -1 | -0.782 | -0.898 | 13.674 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 | |
155 | 155 | GLU | -1 | -0.837 | -0.911 | 14.122 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 | |
156 | 156 | ALA | 0 | -0.016 | -0.015 | 13.656 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
157 | 157 | ASP | -1 | -0.757 | -0.827 | 13.892 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 | |
158 | 158 | GLU | -1 | -0.887 | -0.936 | 11.830 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 | |
159 | 159 | MET | 0 | -0.057 | -0.015 | 7.529 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
160 | 160 | LEU | 0 | -0.038 | -0.023 | 9.829 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 | |
161 | 161 | SER | 0 | 0.010 | 0.009 | 11.172 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
162 | 162 | ARG | 1 | 0.795 | 0.864 | 10.365 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 | |
163 | 163 | GLY | 0 | 0.054 | 0.052 | 7.955 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 | |
164 | 164 | PHE | 0 | 0.012 | -0.005 | 5.292 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 | |
165 | 165 | LYS | 1 | 0.930 | 0.983 | 6.942 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 | |
166 | 166 | ASP | -1 | -0.888 | -0.964 | 5.200 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 | |
169 | 169 | TYR | 0 | -0.055 | -0.032 | 6.261 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 | |
173 | 173 | GLN | 0 | 0.001 | 0.002 | 7.161 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 | |
174 | 174 | LYS | 1 | 0.839 | 0.934 | 6.152 | -1.676 | -1.676 | 0.000 | 0.000 | 0.000 | 0.000 | |
175 | 175 | LEU | 0 | -0.009 | 0.006 | 8.982 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
176 | 176 | ASN | 0 | 0.030 | 0.014 | 11.675 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 | |
177 | 177 | SER | 0 | 0.015 | -0.008 | 15.364 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 | |
178 | 178 | ASN | 0 | -0.081 | -0.052 | 17.515 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
179 | 179 | THR | 0 | 0.001 | 0.025 | 14.373 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
180 | 180 | GLN | 0 | 0.015 | 0.004 | 17.251 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
181 | 181 | VAL | 0 | -0.037 | -0.029 | 14.530 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
182 | 182 | VAL | 0 | -0.012 | -0.013 | 16.554 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
183 | 183 | LEU | 0 | 0.013 | 0.003 | 15.285 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
184 | 184 | LEU | 0 | -0.009 | -0.011 | 17.588 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
185 | 185 | SER | 0 | -0.024 | -0.047 | 17.908 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
186 | 186 | ALA | 0 | 0.043 | 0.032 | 20.105 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
187 | 187 | THR | 0 | -0.007 | 0.002 | 20.045 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
188 | 188 | MET | 0 | -0.029 | -0.023 | 20.032 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
189 | 189 | PRO | 0 | 0.058 | 0.047 | 19.254 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
190 | 190 | SER | 0 | -0.032 | -0.028 | 21.642 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
191 | 191 | ASP | -1 | -0.883 | -0.934 | 20.131 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 | |
192 | 192 | VAL | 0 | 0.028 | 0.015 | 16.326 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
193 | 193 | LEU | 0 | -0.015 | -0.011 | 17.893 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
194 | 194 | GLU | -1 | -0.909 | -0.950 | 19.808 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 | |
195 | 195 | VAL | 0 | -0.044 | -0.018 | 13.561 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
196 | 196 | THR | 0 | -0.010 | -0.022 | 15.677 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
197 | 197 | LYS | 1 | 0.907 | 0.958 | 16.807 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 | |
198 | 198 | LYS | 1 | 0.914 | 0.960 | 14.309 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 | |
199 | 199 | PHE | 0 | -0.012 | -0.005 | 12.800 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
200 | 200 | MET | 0 | -0.057 | -0.006 | 14.813 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
201 | 201 | ARG | 1 | 0.731 | 0.835 | 17.749 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
202 | 202 | ASP | -1 | -0.975 | -0.981 | 21.218 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
203 | 203 | PRO | 0 | -0.009 | 0.009 | 21.048 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
204 | 204 | ILE | 0 | 0.028 | 0.007 | 23.605 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
205 | 205 | ARG | 1 | 0.952 | 0.975 | 22.898 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
206 | 206 | ILE | 0 | -0.037 | -0.012 | 26.253 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
207 | 207 | LEU | 0 | -0.020 | -0.018 | 25.031 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
208 | 208 | VAL | 0 | 0.008 | 0.001 | 27.548 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
209 | 209 | LYS | 1 | 0.944 | 0.983 | 28.691 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
210 | 210 | LYS | 1 | 0.970 | 0.979 | 27.059 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
211 | 211 | GLU | -1 | -0.888 | -0.945 | 30.229 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 | |
212 | 212 | GLU | -1 | -0.983 | -0.996 | 32.302 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 | |
213 | 213 | LEU | 0 | -0.074 | -0.023 | 26.310 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
214 | 214 | THR | 0 | -0.017 | -0.010 | 29.122 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
215 | 215 | LEU | 0 | -0.019 | -0.007 | 27.226 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
216 | 216 | GLU | -1 | -0.876 | -0.945 | 31.589 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 | |
217 | 217 | GLY | 0 | -0.079 | -0.033 | 33.280 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
218 | 218 | ILE | 0 | -0.031 | -0.015 | 29.286 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
219 | 219 | ARG | 1 | 0.959 | 0.992 | 33.155 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 | |
220 | 220 | GLN | 0 | 0.060 | 0.036 | 31.026 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
221 | 221 | PHE | 0 | 0.030 | 0.014 | 34.348 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
222 | 222 | TYR | 0 | -0.017 | -0.009 | 33.923 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
223 | 223 | ILE | 0 | 0.052 | 0.024 | 35.239 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
224 | 224 | ASN | 0 | -0.031 | -0.022 | 36.065 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
225 | 225 | VAL | 0 | 0.040 | 0.012 | 35.011 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
226 | 226 | GLU | -1 | -0.825 | -0.883 | 38.070 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
227 | 227 | ARG | 1 | 0.889 | 0.941 | 36.495 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
228 | 228 | GLU | -1 | -0.720 | -0.848 | 29.736 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 | |
229 | 229 | GLU | -1 | -0.968 | -0.991 | 33.655 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 | |
230 | 230 | TRP | 0 | 0.000 | -0.010 | 36.047 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
231 | 231 | LYS | 1 | 0.811 | 0.918 | 28.476 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 | |
232 | 232 | LEU | 0 | 0.029 | 0.014 | 33.211 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
233 | 233 | ASP | -1 | -0.845 | -0.924 | 34.669 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 | |
234 | 234 | THR | 0 | -0.002 | -0.002 | 36.387 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
235 | 235 | LEU | 0 | -0.033 | -0.021 | 31.212 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
236 | 236 | CYS | 0 | -0.103 | -0.062 | 35.397 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
237 | 237 | ASP | -1 | -0.877 | -0.913 | 38.008 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 | |
238 | 238 | LEU | 0 | -0.048 | -0.028 | 34.390 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
239 | 239 | TYR | 0 | 0.004 | -0.039 | 32.527 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
240 | 240 | GLU | -1 | -0.919 | -0.932 | 37.343 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 | |
241 | 241 | THR | 0 | 0.017 | -0.003 | 37.707 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
242 | 242 | LEU | 0 | -0.049 | -0.026 | 32.663 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
243 | 243 | THR | 0 | -0.011 | -0.003 | 35.640 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
244 | 244 | ILE | 0 | -0.066 | -0.021 | 38.372 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
245 | 245 | THR | 0 | -0.048 | -0.009 | 35.418 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
246 | 246 | GLN | 0 | -0.010 | -0.004 | 28.325 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
247 | 247 | ALA | 0 | -0.008 | -0.006 | 30.026 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
248 | 248 | VAL | 0 | -0.029 | -0.006 | 23.434 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
249 | 249 | ILE | 0 | 0.015 | 0.007 | 25.944 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
250 | 250 | PHE | 0 | -0.006 | -0.002 | 19.890 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
251 | 251 | ILE | 0 | -0.040 | -0.028 | 22.202 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
252 | 252 | ASN | 0 | -0.004 | -0.022 | 20.311 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 | |
253 | 253 | THR | 0 | -0.038 | -0.022 | 18.764 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
254 | 254 | ARG | 1 | 0.911 | 0.927 | 11.567 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 | |
255 | 255 | ARG | 1 | 0.969 | 0.988 | 19.083 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 | |
256 | 256 | LYS | 1 | 0.777 | 0.862 | 22.031 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 | |
257 | 257 | VAL | 0 | 0.066 | 0.032 | 21.096 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
258 | 258 | ASP | -1 | -0.834 | -0.883 | 21.826 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 | |
259 | 259 | TRP | 0 | -0.003 | -0.007 | 24.581 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
260 | 260 | LEU | 0 | -0.012 | -0.008 | 27.123 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
261 | 261 | THR | 0 | -0.010 | -0.032 | 25.840 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
262 | 262 | GLU | -1 | -0.971 | -0.969 | 28.428 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 | |
263 | 263 | LYS | 1 | 0.891 | 0.933 | 30.737 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 | |
264 | 264 | MET | 0 | -0.014 | -0.010 | 31.736 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
265 | 265 | HIS | 0 | 0.021 | 0.016 | 32.389 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
266 | 266 | ALA | 0 | -0.037 | -0.016 | 34.380 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
267 | 267 | ARG | 1 | 0.806 | 0.900 | 36.833 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 | |
268 | 268 | ASP | -1 | -0.903 | -0.940 | 38.284 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 | |
269 | 269 | PHE | 0 | -0.026 | -0.004 | 35.503 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
270 | 270 | THR | 0 | -0.013 | -0.009 | 33.493 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
271 | 271 | VAL | 0 | -0.003 | 0.006 | 28.890 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
272 | 272 | SER | 0 | -0.012 | -0.005 | 26.224 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
273 | 273 | ALA | 0 | 0.036 | 0.018 | 23.182 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
274 | 274 | MET | 0 | -0.013 | -0.007 | 18.075 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
275 | 275 | HIS | 0 | -0.034 | -0.029 | 16.786 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 | |
276 | 276 | GLY | 0 | 0.024 | -0.010 | 13.276 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
277 | 277 | ASP | -1 | -0.878 | -0.921 | 13.601 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 | |
278 | 278 | MET | 0 | -0.083 | -0.008 | 16.059 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
279 | 279 | ASP | -1 | -0.865 | -0.932 | 15.069 | -0.426 | -0.426 | 0.000 | 0.000 | 0.000 | 0.000 | |
280 | 280 | GLN | 0 | -0.040 | -0.045 | 13.341 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 | |
281 | 281 | LYS | 1 | 0.918 | 0.948 | 15.630 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 | |
282 | 282 | GLU | -1 | -0.876 | -0.929 | 18.943 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 | |
283 | 283 | ARG | 1 | 0.783 | 0.852 | 11.251 | 0.629 | 0.629 | 0.000 | 0.000 | 0.000 | 0.000 | |
284 | 284 | ASP | -1 | -0.877 | -0.937 | 17.758 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 | |
285 | 285 | VAL | 0 | -0.082 | -0.049 | 19.883 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 | |
286 | 286 | ILE | 0 | 0.035 | 0.023 | 21.040 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
287 | 287 | MET | 0 | 0.000 | 0.010 | 18.903 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 | |
288 | 288 | ARG | 1 | 0.800 | 0.893 | 22.159 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 | |
289 | 289 | GLU | -1 | -0.792 | -0.875 | 24.956 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 | |
290 | 290 | PHE | 0 | 0.029 | 0.030 | 23.892 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
291 | 291 | ARG | 1 | 0.853 | 0.902 | 20.362 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 | |
292 | 292 | SER | 0 | -0.085 | -0.059 | 26.723 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
293 | 293 | GLY | 0 | -0.018 | -0.008 | 29.452 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
294 | 294 | SER | 0 | -0.031 | 0.006 | 30.863 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
295 | 295 | SER | 0 | -0.014 | -0.018 | 27.257 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
296 | 296 | ARG | 1 | 0.922 | 0.951 | 29.778 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 | |
297 | 297 | VAL | 0 | 0.041 | 0.022 | 29.238 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
298 | 298 | LEU | 0 | -0.027 | 0.000 | 22.064 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
299 | 299 | ILE | 0 | 0.012 | 0.008 | 24.485 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
300 | 300 | THR | 0 | -0.063 | -0.054 | 19.343 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
301 | 301 | THR | 0 | 0.064 | 0.009 | 16.105 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
302 | 302 | ASP | -1 | -0.807 | -0.912 | 15.767 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 | |
303 | 303 | LEU | 0 | -0.041 | 0.010 | 12.530 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
304 | 304 | LEU | 0 | -0.010 | -0.018 | 14.764 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
305 | 305 | ALA | 0 | 0.017 | 0.019 | 17.036 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
306 | 306 | ARG | 1 | 0.841 | 0.888 | 14.698 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 | |
307 | 307 | GLY | 0 | 0.031 | 0.016 | 17.094 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
308 | 308 | ILE | 0 | -0.040 | -0.017 | 17.094 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
309 | 309 | ASP | -1 | -0.843 | -0.897 | 20.234 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 | |
310 | 310 | VAL | 0 | 0.008 | 0.001 | 23.718 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
311 | 311 | GLN | 0 | 0.011 | -0.003 | 26.335 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
312 | 312 | GLN | 0 | 0.007 | -0.011 | 29.872 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
313 | 313 | VAL | 0 | -0.031 | 0.012 | 26.815 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
314 | 314 | SER | 0 | 0.032 | 0.006 | 30.257 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
315 | 315 | LEU | 0 | 0.028 | 0.005 | 31.997 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
316 | 316 | VAL | 0 | -0.022 | -0.013 | 25.928 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
317 | 317 | ILE | 0 | -0.004 | -0.001 | 28.338 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 | |
318 | 318 | ASN | 0 | 0.013 | 0.007 | 25.270 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 | |
319 | 319 | TYR | 0 | 0.068 | 0.018 | 27.261 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
320 | 320 | ASP | -1 | -0.768 | -0.855 | 24.453 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 | |
321 | 321 | LEU | 0 | 0.025 | 0.015 | 25.539 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
322 | 322 | PRO | 0 | -0.008 | 0.019 | 21.903 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
323 | 323 | THR | 0 | 0.036 | 0.004 | 21.501 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 | |
324 | 324 | ASN | 0 | -0.018 | -0.007 | 18.621 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
325 | 325 | ARG | 1 | 0.973 | 0.997 | 21.462 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 | |
326 | 326 | GLU | -1 | -0.812 | -0.917 | 20.489 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 | |
327 | 327 | ASN | 0 | -0.047 | -0.044 | 18.890 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
328 | 328 | TYR | 0 | -0.016 | -0.011 | 20.569 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
329 | 329 | ILE | 0 | 0.013 | 0.004 | 23.599 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
330 | 330 | HIS | 0 | -0.083 | -0.039 | 19.614 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
331 | 331 | ARG | 1 | 0.822 | 0.892 | 19.948 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 | |
332 | 332 | ILE | 0 | 0.004 | -0.009 | 22.931 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
333 | 333 | GLY | 0 | 0.003 | 0.006 | 25.126 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
334 | 334 | ARG | 1 | 0.781 | 0.892 | 21.112 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 | |
335 | 335 | GLY | 0 | 0.005 | 0.009 | 25.202 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
336 | 336 | GLY | 0 | 0.024 | 0.001 | 28.997 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
337 | 337 | ARG | 1 | 0.776 | 0.901 | 26.924 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 | |
338 | 338 | PHE | 0 | -0.028 | -0.039 | 30.581 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
339 | 339 | GLY | 0 | 0.005 | 0.002 | 33.002 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
340 | 340 | ARG | 1 | 0.903 | 0.976 | 33.499 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 | |
341 | 341 | LYS | 1 | 0.963 | 0.994 | 34.991 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 | |
342 | 342 | GLY | 0 | 0.069 | 0.031 | 32.853 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
343 | 343 | VAL | 0 | -0.075 | -0.031 | 32.820 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
344 | 344 | ALA | 0 | 0.031 | 0.017 | 30.361 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
345 | 345 | ILE | 0 | 0.016 | 0.002 | 31.211 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
346 | 346 | ASN | 0 | -0.017 | -0.017 | 29.387 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
347 | 347 | MET | 0 | -0.017 | -0.004 | 30.759 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
348 | 348 | VAL | 0 | -0.017 | -0.005 | 31.484 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
349 | 349 | THR | 0 | -0.024 | -0.040 | 32.147 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
350 | 350 | GLU | -1 | -0.871 | -0.957 | 34.651 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 | |
351 | 351 | GLU | -1 | -0.954 | -0.966 | 31.606 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
352 | 352 | ASP | -1 | -0.851 | -0.887 | 29.534 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 | |
353 | 353 | LYS | 1 | 0.798 | 0.878 | 31.800 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
354 | 354 | ARG | 1 | 0.817 | 0.890 | 32.000 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
355 | 355 | THR | 0 | 0.043 | 0.017 | 27.128 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
356 | 356 | LEU | 0 | 0.037 | 0.021 | 30.271 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
357 | 357 | ARG | 1 | 0.954 | 0.975 | 32.482 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 | |
358 | 358 | ASP | -1 | -0.858 | -0.908 | 29.695 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
359 | 359 | ILE | 0 | -0.042 | -0.012 | 27.645 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
360 | 360 | GLU | -1 | -0.831 | -0.902 | 30.136 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 | |
361 | 361 | THR | 0 | -0.062 | -0.035 | 33.049 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
362 | 362 | PHE | 0 | -0.074 | -0.040 | 25.491 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
363 | 363 | TYR | 0 | -0.022 | -0.042 | 24.978 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
364 | 364 | ASN | 0 | -0.045 | -0.015 | 31.437 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
365 | 365 | THR | 0 | -0.028 | -0.009 | 34.361 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
366 | 366 | SER | 0 | -0.066 | -0.042 | 34.842 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
367 | 367 | ILE | 0 | -0.029 | -0.006 | 31.802 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
368 | 368 | GLU | -1 | -0.893 | -0.945 | 36.260 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 | |
369 | 369 | GLU | -1 | -0.974 | -0.991 | 38.320 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 | |
370 | 370 | MET | 0 | -0.052 | -0.026 | 37.646 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
371 | 371 | PRO | 0 | -0.013 | -0.004 | 39.812 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 | |
372 | 372 | LEU | 0 | 0.025 | 0.015 | 42.183 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
373 | 373 | ASN | 0 | -0.009 | -0.014 | 44.202 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
374 | 374 | VAL | 0 | 0.038 | 0.014 | 37.929 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
375 | 375 | ALA | 0 | 0.003 | -0.010 | 40.543 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
376 | 376 | ASP | -1 | -0.978 | -0.981 | 42.147 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 | |
377 | 377 | LEU | 0 | -0.068 | -0.027 | 38.386 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
378 | 378 | ILE | -1 | -0.974 | -0.982 | 37.467 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 | |
379 | 379 | A | 0 | -0.374 | -0.311 | 17.863 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 | |
380 | 379 | A | -1 | -0.522 | -0.619 | 13.427 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 | |
381 | 380 | G | 0 | -0.368 | -0.318 | 16.367 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
382 | 380 | G | -1 | -0.510 | -0.608 | 13.699 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 | |
383 | 381 | A | 0 | -0.377 | -0.315 | 15.289 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 | |
384 | 381 | A | -1 | -0.631 | -0.685 | 15.454 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 | |
385 | 382 | G | 0 | -0.359 | -0.311 | 12.027 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 | |
386 | 382 | G | -1 | -0.525 | -0.649 | 15.407 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 | |
387 | 383 | A | 0 | -0.335 | -0.299 | 8.967 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 | |
388 | 383 | A | -1 | -0.467 | -0.572 | 11.005 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 | |
389 | 384 | A | 0 | -0.355 | -0.307 | 5.646 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 | |
390 | 384 | A | -1 | -0.440 | -0.570 | 7.220 | -0.671 | -0.671 | 0.000 | 0.000 | 0.000 | 0.000 | |
395 | 387 | G | 0 | -0.356 | -0.302 | 6.814 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 | |
396 | 387 | G | -1 | -0.590 | -0.675 | 6.346 | -1.043 | -1.043 | 0.000 | 0.000 | 0.000 | 0.000 | |
397 | 388 | G | 0 | -0.325 | -0.279 | 9.547 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 | |
398 | 388 | G | 0 | 0.253 | 0.241 | 11.424 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |