FMODB ID: 7MMYK
Calculation Name: 4FB5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4FB5
Chain ID: A
UniProt ID: Q2KAI6
Base Structure: X-ray
Registration Date: 2023-09-27
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 369 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -6036508.214047 |
---|---|
FMO2-HF: Nuclear repulsion | 5892669.799246 |
FMO2-HF: Total energy | -143838.4148 |
FMO2-MP2: Total energy | -144256.778973 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"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. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)
Summations of interaction energy for
fragment #1(A:2:LYS)
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. |
-192.891 | -197.221 | 29.226 | -13.452 | -11.441 | -0.147 |
Interaction energy analysis for fragmet #1(A:2:LYS)
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 4 | LEU | 0 | -0.011 | 0.000 | 2.602 | -19.300 | -16.421 | 1.871 | -1.960 | -2.790 | -0.013 |
4 | A | 5 | GLY | 0 | 0.037 | 0.020 | 3.273 | 9.513 | 10.000 | 0.002 | -0.152 | -0.337 | 0.000 |
5 | A | 6 | ILE | 0 | -0.049 | -0.023 | 4.405 | 2.193 | 2.247 | -0.001 | -0.004 | -0.048 | 0.000 |
6 | A | 7 | GLY | 0 | 0.074 | 0.032 | 7.889 | 1.409 | 1.409 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | LEU | 0 | -0.107 | -0.044 | 10.311 | 0.642 | 0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | ILE | 0 | 0.033 | 0.012 | 13.875 | 0.624 | 0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | GLY | 0 | 0.029 | 0.031 | 16.980 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | THR | 0 | -0.069 | -0.074 | 19.305 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | GLY | 0 | 0.048 | 0.021 | 21.688 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | TYR | 0 | 0.014 | 0.009 | 23.370 | -0.682 | -0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | MET | 0 | 0.034 | 0.012 | 21.475 | -0.485 | -0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | GLY | 0 | 0.059 | 0.035 | 19.234 | -0.789 | -0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | LYS | 1 | 0.889 | 0.938 | 18.869 | 12.186 | 12.186 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | CYS | 0 | -0.030 | -0.002 | 20.357 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | HIS | 1 | 0.853 | 0.904 | 15.438 | 18.396 | 18.396 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | ALA | 0 | 0.020 | 0.020 | 15.688 | -0.953 | -0.953 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | LEU | 0 | -0.026 | -0.020 | 16.452 | -0.560 | -0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | ALA | 0 | -0.005 | 0.005 | 16.739 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | TRP | 0 | 0.040 | -0.006 | 9.604 | -0.966 | -0.966 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | ASN | 0 | -0.039 | -0.004 | 13.168 | -1.995 | -1.995 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | ALA | 0 | 0.005 | 0.002 | 15.372 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | VAL | 0 | 0.020 | 0.010 | 12.346 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | LYS | 1 | 0.778 | 0.895 | 9.425 | 24.899 | 24.899 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | THR | 0 | 0.023 | -0.006 | 13.686 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | VAL | 0 | 0.008 | 0.023 | 16.989 | 0.731 | 0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | PHE | 0 | 0.024 | -0.005 | 15.020 | 0.745 | 0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | GLY | 0 | -0.044 | -0.015 | 14.404 | 0.728 | 0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | ASP | -1 | -0.838 | -0.894 | 12.156 | -19.565 | -19.565 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | VAL | 0 | 0.013 | 0.003 | 8.428 | -1.205 | -1.205 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | GLU | -1 | -0.816 | -0.902 | 4.440 | -27.178 | -26.962 | -0.001 | -0.017 | -0.198 | 0.000 |
33 | A | 34 | ARG | 1 | 0.837 | 0.910 | 7.114 | 22.680 | 22.680 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | PRO | 0 | 0.017 | 0.022 | 7.411 | -3.358 | -3.358 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | ARG | 1 | 0.825 | 0.876 | 5.339 | 46.227 | 46.227 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | LEU | 0 | -0.015 | 0.005 | 7.648 | -3.373 | -3.373 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | VAL | 0 | 0.030 | 0.021 | 6.163 | 1.673 | 1.673 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | HIS | 0 | -0.005 | -0.005 | 9.546 | 4.274 | 4.274 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | LEU | 0 | -0.014 | -0.007 | 11.821 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | ALA | 0 | 0.031 | 0.014 | 15.056 | 0.684 | 0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | GLU | -1 | -0.780 | -0.892 | 17.979 | -13.962 | -13.962 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | ALA | 0 | -0.008 | 0.016 | 21.653 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | ASN | 0 | -0.090 | -0.051 | 24.346 | 0.563 | 0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | ALA | 0 | 0.099 | 0.043 | 25.572 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | GLY | 0 | 0.033 | 0.045 | 23.988 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | LEU | 0 | -0.030 | -0.025 | 23.726 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | ALA | 0 | -0.014 | -0.012 | 19.777 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | GLU | -1 | -0.819 | -0.941 | 20.435 | -15.330 | -15.330 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | ALA | 0 | -0.045 | -0.010 | 21.773 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | ARG | 1 | 0.835 | 0.899 | 20.913 | 12.877 | 12.877 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | ALA | 0 | 0.024 | 0.019 | 17.727 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | GLY | 0 | 0.021 | 0.026 | 18.250 | -0.647 | -0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | GLU | -1 | -0.871 | -0.929 | 20.392 | -13.193 | -13.193 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | PHE | 0 | -0.078 | -0.059 | 17.458 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | GLY | 0 | 0.003 | 0.022 | 16.807 | -0.671 | -0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | PHE | 0 | -0.055 | -0.042 | 11.754 | -1.506 | -1.506 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | GLU | -1 | -0.870 | -0.913 | 10.288 | -29.496 | -29.496 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | LYS | 1 | 0.783 | 0.865 | 9.572 | 31.739 | 31.739 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | ALA | 0 | 0.008 | 0.009 | 14.667 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | THR | 0 | 0.010 | -0.020 | 16.059 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | ALA | 0 | 0.001 | -0.005 | 18.905 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | ASP | -1 | -0.860 | -0.933 | 19.588 | -15.620 | -15.620 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | TRP | 0 | 0.034 | 0.002 | 17.017 | -1.221 | -1.221 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | ARG | 1 | 0.850 | 0.911 | 15.918 | 12.842 | 12.842 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | ALA | 0 | 0.032 | 0.030 | 15.918 | -0.797 | -0.797 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | LEU | 0 | -0.026 | 0.005 | 11.846 | -1.654 | -1.654 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | ILE | 0 | -0.061 | -0.039 | 11.136 | -2.540 | -2.540 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | ALA | 0 | 0.003 | 0.011 | 11.598 | -1.341 | -1.341 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | ASP | -1 | -0.785 | -0.858 | 9.065 | -34.473 | -34.473 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | PRO | 0 | -0.008 | -0.008 | 7.345 | -2.516 | -2.516 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | GLU | -1 | -0.848 | -0.896 | 4.564 | -45.360 | -45.267 | -0.001 | -0.002 | -0.090 | 0.000 |
72 | A | 73 | VAL | 0 | -0.060 | -0.006 | 3.822 | -11.614 | -11.381 | 0.000 | -0.099 | -0.133 | -0.001 |
73 | A | 74 | ASP | -1 | -0.779 | -0.869 | 1.791 | -151.949 | -160.314 | 27.357 | -11.203 | -7.788 | -0.133 |
74 | A | 75 | VAL | 0 | -0.044 | -0.042 | 4.756 | 7.583 | 7.656 | -0.001 | -0.015 | -0.057 | 0.000 |
75 | A | 76 | VAL | 0 | 0.050 | 0.024 | 8.068 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | SER | 0 | -0.016 | 0.003 | 11.272 | 1.609 | 1.609 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | VAL | 0 | 0.012 | 0.004 | 14.084 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | THR | 0 | -0.038 | -0.044 | 17.271 | 0.631 | 0.631 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | THR | 0 | -0.008 | -0.018 | 20.083 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | PRO | 0 | 0.011 | -0.007 | 22.437 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | ASN | 0 | 0.055 | 0.018 | 25.156 | -0.615 | -0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | GLN | 0 | 0.028 | 0.005 | 26.128 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | PHE | 0 | 0.029 | 0.014 | 23.103 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | HIS | 1 | 0.847 | 0.943 | 21.539 | 13.381 | 13.381 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | ALA | 0 | 0.104 | 0.038 | 21.111 | -0.715 | -0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | GLU | -1 | -0.847 | -0.917 | 21.447 | -14.007 | -14.007 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | MET | 0 | -0.003 | 0.022 | 18.164 | -0.675 | -0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | ALA | 0 | 0.025 | 0.003 | 16.777 | -1.268 | -1.268 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | ILE | 0 | 0.025 | 0.018 | 16.468 | -1.051 | -1.051 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | ALA | 0 | 0.011 | 0.014 | 17.100 | -0.671 | -0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | ALA | 0 | -0.023 | -0.019 | 12.903 | -1.050 | -1.050 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | LEU | 0 | -0.039 | -0.025 | 12.625 | -1.553 | -1.553 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | GLU | -1 | -0.847 | -0.918 | 13.499 | -16.826 | -16.826 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | ALA | 0 | -0.082 | -0.011 | 12.265 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | GLY | 0 | 0.032 | 0.003 | 10.519 | -2.650 | -2.650 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | LYS | 1 | 0.775 | 0.860 | 6.952 | 33.444 | 33.444 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | HIS | 0 | 0.052 | 0.027 | 6.975 | 6.257 | 6.257 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | VAL | 0 | -0.008 | 0.013 | 10.559 | -0.527 | -0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | TRP | 0 | -0.053 | -0.018 | 13.648 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | CYS | 0 | -0.036 | -0.027 | 15.429 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | GLU | -1 | -0.762 | -0.867 | 18.596 | -14.786 | -14.786 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | LYS | 1 | 0.883 | 0.994 | 21.755 | 11.229 | 11.229 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | PRO | 0 | -0.005 | -0.021 | 24.911 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | MET | 0 | -0.052 | -0.034 | 22.884 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | ALA | 0 | -0.015 | -0.031 | 25.008 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | PRO | 0 | 0.030 | 0.028 | 27.745 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | ALA | 0 | 0.031 | 0.020 | 30.847 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | TYR | 0 | 0.008 | -0.003 | 30.549 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | ALA | 0 | 0.077 | 0.034 | 30.114 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | ASP | -1 | -0.870 | -0.928 | 27.516 | -11.347 | -11.347 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | ALA | 0 | 0.014 | 0.010 | 25.911 | -0.568 | -0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | GLU | -1 | -0.900 | -0.965 | 25.410 | -10.732 | -10.732 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | ARG | 1 | 0.868 | 0.925 | 25.171 | 11.082 | 11.082 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | MET | 0 | -0.047 | 0.012 | 21.327 | -0.416 | -0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | LEU | 0 | -0.015 | 0.005 | 20.952 | -0.879 | -0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | ALA | 0 | 0.015 | 0.010 | 21.787 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | THR | 0 | -0.047 | -0.038 | 18.084 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | ALA | 0 | 0.034 | 0.030 | 17.378 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | GLU | -1 | -0.915 | -0.961 | 17.596 | -13.832 | -13.832 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | ARG | 1 | 0.840 | 0.921 | 19.048 | 14.625 | 14.625 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | SER | 0 | -0.093 | -0.051 | 14.672 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | GLY | 0 | 0.044 | 0.028 | 12.851 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | LYS | 1 | 0.766 | 0.919 | 5.994 | 39.965 | 39.965 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | VAL | 0 | 0.055 | 0.030 | 11.711 | 2.052 | 2.052 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | ALA | 0 | 0.019 | 0.001 | 13.433 | -1.108 | -1.108 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | ALA | 0 | -0.034 | -0.020 | 16.036 | 1.273 | 1.273 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | LEU | 0 | 0.012 | -0.008 | 17.673 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | GLY | 0 | -0.022 | 0.000 | 20.570 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | TYR | 0 | -0.016 | -0.016 | 21.583 | 0.846 | 0.846 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | ASN | 0 | 0.055 | 0.014 | 22.762 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | TYR | 0 | -0.011 | 0.001 | 24.209 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | ILE | 0 | -0.002 | -0.006 | 24.885 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | GLN | 0 | 0.007 | -0.011 | 21.497 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | ASN | 0 | -0.014 | -0.008 | 24.635 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | PRO | 0 | 0.058 | 0.021 | 25.673 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | VAL | 0 | -0.024 | -0.001 | 27.678 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | MET | 0 | 0.021 | 0.019 | 29.060 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | ARG | 1 | 0.842 | 0.919 | 20.563 | 13.793 | 13.793 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | HIS | 0 | -0.024 | -0.018 | 28.352 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | ILE | 0 | 0.022 | 0.014 | 31.179 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | ARG | 1 | 0.903 | 0.952 | 27.537 | 11.095 | 11.095 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | LYS | 1 | 0.844 | 0.906 | 29.810 | 9.505 | 9.505 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | LEU | 0 | 0.010 | 0.002 | 31.952 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | VAL | 0 | -0.010 | -0.009 | 35.044 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | GLY | 0 | 0.002 | 0.003 | 33.502 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | ASP | -1 | -0.900 | -0.918 | 33.647 | -8.846 | -8.846 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | GLY | 0 | 0.002 | 0.002 | 36.355 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | VAL | 0 | -0.015 | -0.009 | 37.997 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | ILE | 0 | 0.037 | 0.025 | 40.187 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | GLY | 0 | -0.056 | -0.023 | 42.221 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | ARG | 1 | 0.946 | 0.976 | 41.749 | 6.997 | 6.997 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | VAL | 0 | 0.025 | 0.004 | 39.542 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | ASN | 0 | -0.033 | -0.013 | 42.577 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | HIS | 0 | -0.034 | -0.021 | 45.038 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | VAL | 0 | 0.011 | 0.007 | 39.017 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | ARG | 1 | 0.877 | 0.948 | 42.368 | 6.904 | 6.904 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | VAL | 0 | 0.025 | -0.004 | 36.401 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | GLU | -1 | -0.834 | -0.892 | 39.581 | -7.449 | -7.449 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | MET | 0 | -0.044 | -0.014 | 32.518 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | ASP | -1 | -0.832 | -0.915 | 37.829 | -7.683 | -7.683 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | GLU | -1 | -0.913 | -0.970 | 34.205 | -9.727 | -9.727 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | ASP | -1 | -0.743 | -0.852 | 39.203 | -7.611 | -7.611 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | PHE | 0 | -0.005 | 0.009 | 34.896 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | MET | 0 | -0.039 | -0.020 | 38.288 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | ALA | 0 | -0.026 | -0.010 | 41.644 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | ASP | -1 | -0.835 | -0.895 | 44.365 | -6.840 | -6.840 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | PRO | 0 | -0.017 | 0.004 | 45.347 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | ASP | -1 | -0.904 | -0.966 | 47.601 | -6.472 | -6.472 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | ILE | 0 | -0.074 | -0.022 | 40.775 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | PHE | 0 | 0.008 | 0.002 | 42.023 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | PHE | 0 | 0.005 | -0.009 | 40.702 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | TYR | 0 | 0.051 | 0.016 | 34.707 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | TRP | 0 | 0.081 | 0.020 | 30.563 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | LYS | 1 | 0.755 | 0.890 | 31.943 | 9.918 | 9.918 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | SER | 0 | 0.003 | 0.001 | 36.638 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | GLU | -1 | -0.822 | -0.893 | 37.505 | -8.265 | -8.265 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | LEU | 0 | 0.070 | 0.037 | 37.737 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | SER | 0 | -0.088 | -0.041 | 36.848 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | ALA | 0 | -0.052 | -0.036 | 33.640 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | GLY | 0 | -0.016 | -0.009 | 33.185 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | TYR | 0 | -0.043 | -0.053 | 35.245 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | GLY | 0 | 0.016 | 0.012 | 36.687 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | ALA | 0 | 0.014 | 0.002 | 36.261 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | LEU | 0 | -0.009 | -0.013 | 36.488 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | ASP | -1 | -0.801 | -0.898 | 32.905 | -9.888 | -9.888 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | ASP | -1 | -0.871 | -0.901 | 31.798 | -10.499 | -10.499 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | PHE | 0 | 0.003 | -0.021 | 31.926 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | ALA | 0 | 0.046 | 0.021 | 33.617 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | VAL | 0 | 0.046 | 0.022 | 29.634 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | HIS | 0 | 0.056 | 0.044 | 26.725 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | PRO | 0 | 0.033 | 0.045 | 30.746 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | LEU | 0 | 0.006 | 0.002 | 32.508 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | SER | 0 | -0.019 | -0.031 | 27.496 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | LEU | 0 | -0.043 | -0.045 | 29.564 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | LEU | 0 | -0.011 | -0.014 | 31.412 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | TRP | 0 | -0.043 | 0.000 | 24.166 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | TYR | 0 | 0.002 | -0.012 | 25.169 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | LEU | 0 | -0.065 | -0.029 | 29.210 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | PHE | 0 | -0.078 | -0.040 | 32.343 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | GLY | 0 | 0.060 | 0.041 | 32.107 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 202 | HIS | 0 | -0.064 | -0.032 | 28.942 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 203 | VAL | 0 | -0.004 | -0.002 | 34.022 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 204 | GLU | -1 | -0.949 | -0.976 | 37.226 | -8.267 | -8.267 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 205 | ALA | 0 | 0.027 | 0.029 | 40.076 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 206 | VAL | 0 | -0.064 | -0.048 | 39.915 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 207 | ILE | 0 | 0.023 | 0.005 | 43.304 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 208 | THR | 0 | -0.044 | -0.025 | 42.880 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 209 | ASP | -1 | -0.883 | -0.935 | 45.520 | -6.541 | -6.541 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 210 | MET | 0 | -0.025 | -0.029 | 40.513 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 211 | VAL | 0 | -0.014 | -0.001 | 45.736 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 212 | LYS | 1 | 0.885 | 0.935 | 45.571 | 6.832 | 6.832 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 213 | PRO | 0 | -0.046 | -0.009 | 45.771 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 214 | TYR | 0 | -0.022 | -0.035 | 46.382 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 215 | PRO | 0 | -0.004 | -0.002 | 48.309 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 216 | ASP | -1 | -0.837 | -0.912 | 48.344 | -6.462 | -6.462 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 217 | ARG | 1 | 0.841 | 0.912 | 43.643 | 7.406 | 7.406 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 218 | PRO | 0 | 0.013 | 0.009 | 46.870 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 219 | LEU | 0 | 0.000 | -0.001 | 44.138 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 220 | SER | 0 | -0.035 | -0.046 | 42.411 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 221 | GLU | -1 | -0.901 | -0.921 | 42.720 | -7.536 | -7.536 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 222 | GLY | 0 | -0.025 | 0.000 | 46.374 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 223 | GLY | 0 | -0.009 | -0.008 | 49.222 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 224 | ARG | 1 | 0.846 | 0.901 | 49.149 | 6.327 | 6.327 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 225 | ARG | 1 | 0.805 | 0.890 | 40.831 | 7.809 | 7.809 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 226 | ALA | 0 | 0.020 | 0.006 | 47.467 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 227 | VAL | 0 | 0.017 | 0.017 | 43.563 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 228 | GLU | -1 | -0.855 | -0.909 | 41.867 | -7.640 | -7.640 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 229 | ASN | 0 | -0.042 | -0.001 | 38.152 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 230 | HIS | 0 | 0.022 | -0.011 | 41.498 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 231 | ASP | -1 | -0.840 | -0.921 | 40.838 | -8.200 | -8.200 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 232 | ALA | 0 | -0.006 | -0.014 | 41.907 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 233 | ALA | 0 | -0.007 | 0.013 | 40.991 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 234 | ASN | 0 | -0.041 | -0.010 | 42.686 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 235 | VAL | 0 | 0.018 | -0.003 | 40.773 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 236 | LEU | 0 | -0.005 | 0.012 | 43.741 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 237 | MET | 0 | -0.007 | -0.016 | 38.687 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 238 | ARG | 1 | 0.887 | 0.941 | 42.315 | 7.102 | 7.102 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 239 | LEU | 0 | -0.003 | -0.002 | 37.182 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 240 | ASP | -1 | -0.778 | -0.895 | 35.099 | -8.866 | -8.866 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 241 | GLY | 0 | -0.039 | -0.017 | 38.378 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 242 | GLY | 0 | -0.005 | 0.000 | 40.904 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 243 | ILE | 0 | -0.024 | 0.006 | 39.107 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 244 | SER | 0 | -0.017 | 0.008 | 42.790 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 245 | ALA | 0 | 0.026 | -0.006 | 40.864 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 246 | VAL | 0 | -0.017 | -0.011 | 42.953 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 247 | LEU | 0 | -0.008 | -0.005 | 36.753 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 248 | MET | 0 | 0.007 | 0.008 | 40.960 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 249 | ALA | 0 | 0.016 | 0.015 | 38.235 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 250 | ASN | 0 | 0.030 | -0.009 | 39.976 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 251 | ARG | 1 | 0.834 | 0.905 | 35.186 | 8.686 | 8.686 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 252 | ALA | 0 | -0.024 | -0.002 | 40.271 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 253 | ALA | 0 | 0.003 | -0.002 | 42.834 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 254 | TRP | 0 | 0.039 | -0.006 | 43.855 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 255 | GLY | 0 | -0.058 | -0.030 | 44.616 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 256 | ARG | 1 | 0.847 | 0.945 | 41.069 | 7.374 | 7.374 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 257 | LYS | 1 | 0.773 | 0.861 | 38.213 | 7.798 | 7.798 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 258 | GLY | 0 | 0.040 | 0.013 | 35.357 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 259 | ARG | 1 | 0.773 | 0.896 | 35.590 | 7.590 | 7.590 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 260 | ILE | 0 | 0.015 | -0.014 | 32.459 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 261 | ALA | 0 | -0.051 | -0.007 | 36.693 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 262 | LEU | 0 | -0.001 | 0.007 | 35.382 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 263 | GLN | 0 | 0.023 | 0.018 | 39.136 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 264 | ILE | 0 | 0.012 | 0.010 | 37.036 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 265 | TYR | 0 | -0.004 | -0.023 | 41.695 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 266 | GLY | 0 | 0.039 | 0.017 | 44.114 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 267 | SER | 0 | -0.053 | -0.029 | 44.936 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 268 | LYS | 1 | 0.915 | 0.952 | 43.261 | 7.170 | 7.170 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 269 | GLY | 0 | 0.046 | 0.028 | 45.276 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 270 | SER | 0 | -0.066 | -0.036 | 43.763 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 271 | ILE | 0 | 0.013 | 0.016 | 37.547 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 272 | LEU | 0 | 0.007 | 0.014 | 41.312 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 273 | TYR | 0 | 0.009 | -0.024 | 32.541 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 274 | ASP | -1 | -0.751 | -0.891 | 37.868 | -7.961 | -7.961 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 275 | GLN | 0 | 0.031 | 0.039 | 30.476 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 276 | GLU | -1 | -0.795 | -0.906 | 34.773 | -8.377 | -8.377 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 277 | ARG | 1 | 0.754 | 0.874 | 37.366 | 7.930 | 7.930 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 278 | MET | 0 | 0.024 | 0.014 | 30.899 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 279 | ASN | 0 | -0.054 | -0.010 | 31.917 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 280 | GLU | -1 | -0.776 | -0.866 | 34.310 | -7.748 | -7.748 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 281 | PHE | 0 | -0.011 | -0.010 | 35.393 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 282 | GLU | -1 | -0.913 | -0.955 | 38.455 | -7.173 | -7.173 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 283 | LEU | 0 | -0.020 | -0.008 | 39.246 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 284 | TYR | 0 | -0.040 | -0.022 | 42.163 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 285 | GLN | 0 | 0.008 | -0.015 | 42.801 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 286 | ALA | 0 | 0.007 | 0.021 | 46.329 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 287 | GLU | -1 | -0.943 | -0.971 | 45.323 | -6.790 | -6.790 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 288 | GLY | 0 | 0.020 | 0.014 | 49.491 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 289 | PRO | 0 | 0.008 | -0.001 | 51.891 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 290 | GLY | 0 | 0.025 | 0.007 | 54.358 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 291 | SER | 0 | -0.084 | -0.067 | 56.243 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 292 | GLU | -1 | -0.900 | -0.924 | 52.790 | -5.593 | -5.593 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 293 | GLN | 0 | -0.004 | 0.024 | 51.056 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 294 | GLY | 0 | 0.021 | -0.010 | 49.666 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 295 | PHE | 0 | -0.026 | -0.017 | 44.387 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 296 | ARG | 1 | 0.901 | 0.949 | 43.231 | 7.117 | 7.117 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 297 | LYS | 1 | 0.887 | 0.925 | 41.609 | 7.372 | 7.372 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 298 | ILE | 0 | -0.045 | -0.018 | 36.551 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 299 | LEU | 0 | 0.008 | -0.001 | 36.962 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 300 | ALA | 0 | 0.005 | 0.002 | 31.343 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 301 | ALA | 0 | 0.009 | -0.006 | 31.919 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 302 | PRO | 0 | 0.017 | 0.006 | 28.411 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 303 | ALA | 0 | -0.001 | -0.002 | 27.832 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 304 | HIS | 0 | -0.014 | 0.012 | 29.051 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 305 | ARG | 1 | 0.945 | 1.004 | 20.808 | 11.981 | 11.981 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 306 | PRO | 0 | 0.004 | -0.007 | 21.371 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 307 | TYR | 0 | 0.077 | -0.008 | 23.453 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 308 | ASP | -1 | -0.881 | -0.957 | 23.230 | -12.285 | -12.285 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 309 | ARG | 1 | 0.774 | 0.891 | 17.645 | 14.343 | 14.343 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 310 | PHE | 0 | -0.033 | -0.010 | 21.620 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 311 | ILE | 0 | 0.004 | 0.000 | 24.508 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 312 | PRO | 0 | -0.001 | 0.003 | 27.673 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 313 | ALA | 0 | 0.026 | 0.018 | 29.259 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 314 | PRO | 0 | 0.017 | 0.004 | 32.417 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 315 | GLY | 0 | 0.004 | 0.016 | 34.176 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 316 | HIS | 0 | -0.094 | -0.056 | 32.764 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 317 | GLY | 0 | -0.028 | -0.004 | 32.561 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 318 | LEU | 0 | -0.006 | -0.001 | 25.966 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 319 | GLY | 0 | 0.026 | 0.007 | 28.003 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 320 | PHE | 0 | 0.034 | -0.006 | 25.699 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 321 | ASN | 0 | 0.020 | -0.011 | 23.616 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 322 | ASP | -1 | -0.763 | -0.865 | 22.618 | -13.339 | -13.339 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 323 | LEU | 0 | -0.028 | -0.018 | 22.539 | -0.510 | -0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 324 | LYS | 1 | 0.750 | 0.864 | 19.326 | 14.789 | 14.789 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 325 | ILE | 0 | 0.004 | 0.016 | 17.801 | -1.160 | -1.160 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 326 | ILE | 0 | 0.000 | 0.013 | 17.489 | -1.040 | -1.040 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 327 | GLU | -1 | -0.761 | -0.877 | 18.202 | -16.248 | -16.248 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 328 | CYS | 0 | -0.022 | 0.003 | 13.268 | -1.169 | -1.169 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 329 | ARG | 1 | 0.840 | 0.893 | 11.957 | 19.496 | 19.496 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 330 | GLU | -1 | -0.782 | -0.883 | 13.925 | -17.335 | -17.335 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 331 | LEU | 0 | -0.013 | -0.012 | 11.702 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 332 | ILE | 0 | -0.045 | -0.031 | 8.477 | -1.390 | -1.390 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 333 | ARG | 1 | 0.815 | 0.892 | 10.100 | 16.680 | 16.680 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 334 | ALA | 0 | 0.056 | 0.027 | 11.904 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 335 | ILE | 0 | -0.076 | -0.031 | 6.875 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 336 | THR | 0 | -0.018 | -0.031 | 6.986 | -2.073 | -2.073 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 337 | GLY | 0 | -0.061 | -0.062 | 9.673 | 1.485 | 1.485 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 338 | GLU | -1 | -0.950 | -1.018 | 11.062 | -20.727 | -20.727 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 339 | PRO | 0 | -0.046 | 0.090 | 14.404 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 340 | SER | 0 | 0.017 | 0.005 | 15.909 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 341 | SER | 0 | -0.050 | -0.013 | 17.923 | 0.827 | 0.827 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 342 | ILE | 0 | 0.028 | 0.026 | 16.209 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 343 | VAL | 0 | 0.022 | 0.017 | 20.193 | 0.592 | 0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 344 | THR | 0 | 0.032 | 0.017 | 19.301 | -0.623 | -0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 345 | PHE | 0 | 0.078 | 0.016 | 18.799 | 0.712 | 0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 346 | LYS | 1 | 0.943 | 0.972 | 22.204 | 13.228 | 13.228 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 347 | ASP | -1 | -0.813 | -0.912 | 24.294 | -11.854 | -11.854 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 348 | GLY | 0 | 0.013 | -0.006 | 24.725 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 349 | LEU | 0 | 0.045 | 0.032 | 25.984 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 350 | ARG | 1 | 0.843 | 0.932 | 27.728 | 10.090 | 10.090 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 351 | ILE | 0 | 0.009 | -0.012 | 27.633 | 0.479 | 0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 352 | GLU | -1 | -0.787 | -0.915 | 27.442 | -11.522 | -11.522 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 353 | LYS | 1 | 0.903 | 0.965 | 31.358 | 9.383 | 9.383 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 354 | SER | 0 | -0.031 | -0.031 | 33.679 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 355 | VAL | 0 | 0.029 | 0.026 | 33.078 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 356 | HIS | 0 | 0.044 | 0.030 | 32.286 | 0.566 | 0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 357 | ALA | 0 | 0.014 | 0.018 | 37.109 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 358 | MET | 0 | -0.010 | 0.009 | 37.795 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 359 | ALA | 0 | 0.090 | 0.052 | 39.816 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 360 | GLN | 0 | -0.081 | -0.040 | 41.319 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 361 | SER | 0 | -0.052 | -0.042 | 43.068 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 362 | PHE | 0 | -0.017 | -0.005 | 44.765 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 363 | HIS | 0 | -0.015 | -0.021 | 43.540 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 364 | GLU | -1 | -0.833 | -0.894 | 46.210 | -6.911 | -6.911 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 365 | ARG | 1 | 0.891 | 0.956 | 49.093 | 6.275 | 6.275 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 366 | ARG | 1 | 0.849 | 0.923 | 46.148 | 7.073 | 7.073 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 367 | TRP | 0 | 0.013 | 0.008 | 45.268 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 368 | ILE | 0 | -0.047 | -0.016 | 42.519 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 369 | GLU | -1 | -0.880 | -0.937 | 43.317 | -7.307 | -7.307 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 370 | ILE | 0 | -0.065 | -0.041 | 36.892 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |