FMODB ID: Z6Q9N
Calculation Name: 3DSC-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3DSC
Chain ID: A
UniProt ID: Q8U1N9
Base Structure: X-ray
Registration Date: 2023-09-20
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 | OptH |
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 | 333 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5443996.49495 |
---|---|
FMO2-HF: Nuclear repulsion | 5310192.317908 |
FMO2-HF: Total energy | -133804.177042 |
FMO2-MP2: Total energy | -134203.209478 |
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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-28.424 | -15.018 | 9.527 | -8.536 | -14.395 | -0.046 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | 3 | PHE | 0 | -0.010 | 0.002 | 3.815 | -0.510 | 2.418 | -0.020 | -1.453 | -1.455 | 0.006 |
4 | A | 4 | ALA | 0 | 0.028 | 0.027 | 5.813 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | HIS | 0 | -0.026 | -0.002 | 9.555 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | LEU | 0 | 0.010 | -0.014 | 11.552 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.012 | 0.006 | 15.093 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ASP | -1 | -0.833 | -0.913 | 18.032 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ILE | 0 | -0.008 | 0.000 | 18.104 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | HIS | 0 | -0.033 | -0.029 | 22.099 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LEU | 0 | 0.050 | 0.013 | 22.640 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLY | 0 | 0.026 | 0.001 | 26.151 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | TYR | 0 | -0.063 | -0.031 | 29.092 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.902 | -0.929 | 30.830 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLN | 0 | -0.009 | -0.002 | 31.448 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | PHE | 0 | -0.088 | -0.065 | 34.450 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | HIS | 0 | -0.008 | 0.004 | 37.751 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LYS | 1 | 0.891 | 0.949 | 37.150 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PRO | 0 | 0.102 | 0.045 | 35.976 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | GLN | 0 | 0.010 | -0.013 | 34.818 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ARG | 1 | 0.793 | 0.911 | 30.048 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | GLU | -1 | -0.869 | -0.946 | 31.190 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLU | -1 | -0.988 | -1.001 | 29.867 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | GLU | -1 | -0.753 | -0.858 | 29.115 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | PHE | 0 | -0.006 | 0.000 | 26.185 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | ALA | 0 | -0.053 | -0.030 | 24.793 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLU | -1 | -0.935 | -0.958 | 24.452 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ALA | 0 | 0.031 | 0.015 | 23.426 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | PHE | 0 | -0.010 | -0.025 | 17.377 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LYS | 1 | 0.937 | 0.975 | 19.615 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ASN | 0 | -0.003 | -0.003 | 20.269 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ALA | 0 | 0.003 | 0.002 | 16.970 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | LEU | 0 | -0.019 | -0.011 | 15.060 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | GLU | -1 | -0.896 | -0.950 | 15.615 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ILE | 0 | -0.039 | -0.018 | 15.142 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ALA | 0 | 0.005 | -0.004 | 11.562 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | VAL | 0 | 0.003 | 0.007 | 11.499 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | GLN | 0 | -0.032 | -0.015 | 12.939 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | GLU | -1 | -0.973 | -0.986 | 10.334 | -1.379 | -1.379 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ASN | 0 | -0.033 | -0.017 | 8.759 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | VAL | 0 | -0.056 | -0.017 | 6.585 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ASP | -1 | -0.791 | -0.898 | 2.393 | -9.619 | -6.260 | 3.243 | -3.127 | -3.474 | -0.041 |
43 | A | 43 | PHE | 0 | -0.013 | -0.027 | 2.459 | -0.531 | 0.388 | 0.491 | -0.285 | -1.125 | 0.001 |
44 | A | 44 | ILE | 0 | 0.000 | 0.001 | 6.908 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LEU | 0 | -0.011 | 0.002 | 8.291 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | ILE | 0 | 0.014 | -0.005 | 11.024 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ALA | 0 | 0.048 | 0.018 | 14.820 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | GLY | 0 | 0.007 | 0.004 | 16.259 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ASP | -1 | -0.806 | -0.894 | 19.711 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | 0.049 | 0.043 | 19.037 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | PHE | 0 | -0.005 | -0.001 | 21.503 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | HIS | 0 | -0.022 | -0.010 | 25.250 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | SER | 0 | -0.013 | -0.012 | 28.160 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | SER | 0 | 0.012 | 0.022 | 28.433 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | ARG | 1 | 0.896 | 0.945 | 29.514 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | PRO | 0 | 0.024 | 0.024 | 27.794 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | SER | 0 | 0.054 | 0.026 | 31.031 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | PRO | 0 | 0.074 | 0.017 | 31.504 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | GLY | 0 | -0.003 | 0.007 | 31.499 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | THR | 0 | 0.040 | 0.025 | 27.847 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LEU | 0 | 0.013 | -0.010 | 26.429 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LYS | 1 | 0.929 | 0.957 | 27.008 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | LYS | 1 | 0.947 | 0.978 | 26.866 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | ALA | 0 | 0.039 | 0.024 | 23.042 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ILE | 0 | -0.009 | 0.003 | 22.319 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ALA | 0 | -0.025 | -0.015 | 22.758 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.014 | 0.000 | 21.153 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LEU | 0 | 0.020 | -0.003 | 17.355 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.012 | -0.024 | 18.002 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ILE | 0 | 0.048 | 0.043 | 17.170 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | PRO | 0 | 0.017 | 0.013 | 13.560 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | LYS | 1 | 0.858 | 0.943 | 14.286 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | GLU | -1 | -0.973 | -0.989 | 16.294 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | HIS | 0 | -0.067 | -0.026 | 13.307 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | SER | 0 | -0.065 | -0.034 | 12.264 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ILE | 0 | -0.016 | 0.016 | 8.888 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | PRO | 0 | -0.035 | 0.003 | 8.453 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | VAL | 0 | 0.023 | 0.002 | 9.994 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | PHE | 0 | 0.013 | 0.004 | 7.840 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ALA | 0 | -0.014 | -0.011 | 12.407 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ILE | 0 | 0.003 | 0.022 | 15.599 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLU | -1 | -0.839 | -0.925 | 18.208 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLY | 0 | -0.004 | -0.029 | 21.738 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.039 | -0.034 | 23.207 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | HIS | 1 | 0.759 | 0.867 | 26.267 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ASP | -1 | -0.710 | -0.868 | 23.017 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ARG | 1 | 0.892 | 0.959 | 25.433 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | THR | 0 | 0.013 | 0.001 | 26.672 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLN | 0 | -0.089 | -0.049 | 28.871 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ARG | 1 | 0.948 | 0.951 | 31.470 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | GLY | 0 | 0.024 | 0.020 | 31.560 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | PRO | 0 | 0.070 | 0.034 | 27.585 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | SER | 0 | -0.038 | -0.019 | 23.842 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | VAL | 0 | 0.024 | -0.005 | 24.649 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | LEU | 0 | 0.012 | 0.000 | 19.413 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | ASN | 0 | 0.031 | 0.004 | 21.824 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LEU | 0 | 0.013 | 0.026 | 23.607 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | LEU | 0 | -0.029 | -0.026 | 21.142 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | GLU | -1 | -0.751 | -0.846 | 18.959 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ASP | -1 | -0.910 | -0.932 | 20.976 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | PHE | 0 | -0.104 | -0.052 | 22.878 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | GLY | 0 | -0.014 | -0.006 | 18.909 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | LEU | 0 | -0.037 | -0.016 | 17.619 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | -0.018 | -0.004 | 15.972 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | TYR | 0 | 0.008 | 0.000 | 13.592 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | VAL | 0 | -0.043 | -0.023 | 15.009 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ILE | 0 | 0.003 | 0.013 | 13.294 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | GLY | 0 | 0.004 | -0.005 | 16.858 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | MET | 0 | -0.080 | -0.027 | 19.908 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ARG | 1 | 0.843 | 0.903 | 19.787 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | LYS | 1 | 0.977 | 0.980 | 24.977 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | GLU | -1 | -0.950 | -0.965 | 25.929 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | LYS | 1 | 0.901 | 0.963 | 22.721 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | -0.020 | -0.020 | 19.011 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | GLU | -1 | -0.870 | -0.953 | 18.116 | 0.622 | 0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ASN | 0 | -0.038 | -0.027 | 15.998 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | GLU | -1 | -0.898 | -0.946 | 12.352 | 0.707 | 0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | -0.017 | 0.000 | 9.298 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | LEU | 0 | -0.020 | -0.002 | 12.095 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | THR | 0 | 0.051 | 0.037 | 14.548 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.044 | -0.010 | 16.384 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | GLU | -1 | -0.926 | -0.964 | 19.311 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ARG | 1 | 0.907 | 0.953 | 21.047 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | LEU | 0 | 0.032 | 0.022 | 23.261 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | GLY | 0 | -0.003 | -0.005 | 26.434 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | ASN | 0 | -0.054 | -0.042 | 27.388 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLY | 0 | 0.025 | 0.023 | 29.760 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLU | -1 | -0.952 | -0.975 | 26.092 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | TYR | 0 | -0.023 | -0.022 | 22.887 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | LEU | 0 | -0.005 | -0.015 | 18.783 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | VAL | 0 | -0.025 | -0.006 | 16.861 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | LYS | 1 | 0.906 | 0.954 | 13.408 | -0.762 | -0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | GLY | 0 | 0.066 | 0.022 | 11.334 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | VAL | 0 | -0.014 | -0.001 | 8.585 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | TYR | 0 | 0.020 | -0.012 | 2.695 | -3.023 | -3.694 | 4.409 | -0.886 | -2.852 | 0.008 |
136 | A | 136 | LYS | 1 | 0.906 | 0.949 | 2.980 | -1.061 | 0.185 | 0.121 | -0.293 | -1.073 | 0.001 |
137 | A | 137 | ASP | -1 | -0.884 | -0.937 | 2.846 | -1.165 | 0.696 | 0.284 | -0.969 | -1.176 | -0.011 |
138 | A | 138 | LEU | 0 | -0.032 | -0.005 | 3.519 | -1.361 | -0.332 | 0.765 | -0.363 | -1.431 | 0.000 |
139 | A | 139 | GLU | -1 | -0.853 | -0.905 | 5.409 | 0.888 | 0.913 | -0.001 | -0.009 | -0.014 | 0.000 |
140 | A | 140 | ILE | 0 | -0.021 | -0.021 | 6.986 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | HIS | 0 | -0.038 | -0.011 | 10.285 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | GLY | 0 | 0.062 | 0.015 | 13.892 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | MET | 0 | -0.068 | -0.034 | 16.570 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | LYS | 1 | 0.965 | 1.006 | 19.565 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | TYR | 0 | -0.013 | 0.013 | 21.842 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | MET | 0 | -0.101 | -0.037 | 24.228 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | SER | 0 | 0.047 | 0.005 | 27.076 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | SER | 0 | 0.114 | 0.041 | 30.112 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | ALA | 0 | 0.004 | -0.005 | 31.577 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | TRP | 0 | -0.009 | -0.006 | 26.167 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | PHE | 0 | 0.058 | 0.003 | 24.375 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | GLU | -1 | -0.896 | -0.932 | 29.985 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ALA | 0 | -0.076 | -0.033 | 33.501 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | ASN | 0 | -0.127 | -0.060 | 30.122 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | LYS | 1 | 1.043 | 1.023 | 30.081 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | GLU | -1 | -0.862 | -0.941 | 28.053 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | ILE | 0 | -0.044 | -0.017 | 25.814 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | LEU | 0 | 0.033 | 0.014 | 21.286 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | LYS | 1 | 0.965 | 0.994 | 21.877 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | ARG | 1 | 0.791 | 0.902 | 23.617 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | LEU | 0 | -0.057 | -0.029 | 21.759 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | PHE | 0 | -0.032 | -0.009 | 17.496 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | ARG | 1 | 0.959 | 0.978 | 18.384 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | PRO | 0 | -0.003 | 0.019 | 14.010 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | THR | 0 | -0.005 | -0.004 | 10.540 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | ASP | -1 | -0.890 | -0.949 | 10.226 | 0.925 | 0.925 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | ASN | 0 | -0.008 | 0.003 | 4.970 | -0.944 | -0.875 | -0.001 | -0.020 | -0.048 | 0.000 |
168 | A | 168 | ALA | 0 | 0.028 | 0.016 | 8.401 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | ILE | 0 | 0.003 | 0.006 | 5.755 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | LEU | 0 | -0.025 | 0.002 | 10.070 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | MET | 0 | -0.028 | -0.005 | 12.606 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | LEU | 0 | -0.018 | -0.017 | 14.448 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | HIS | 1 | 0.796 | 0.908 | 18.156 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLN | 0 | 0.018 | -0.012 | 20.661 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | GLY | 0 | 0.059 | 0.062 | 22.769 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | VAL | 0 | 0.014 | 0.002 | 21.899 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | ARG | 1 | 0.975 | 0.974 | 25.246 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.785 | -0.895 | 25.614 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | VAL | 0 | -0.078 | -0.027 | 22.646 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | SER | 0 | 0.000 | -0.018 | 26.048 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | GLU | -1 | -0.937 | -0.966 | 28.884 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | ALA | 0 | -0.054 | -0.018 | 28.147 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | ARG | 1 | 0.749 | 0.850 | 24.309 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | GLY | 0 | -0.070 | -0.020 | 30.919 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | GLU | -1 | -0.969 | -0.979 | 28.869 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | ASP | -1 | -0.916 | -0.966 | 32.820 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | TYR | 0 | -0.083 | -0.044 | 30.422 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | PHE | 0 | 0.022 | 0.023 | 28.163 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | GLU | -1 | -0.909 | -0.955 | 26.691 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | ILE | 0 | -0.010 | 0.006 | 22.650 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | GLY | 0 | 0.011 | 0.003 | 26.629 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | LEU | 0 | 0.002 | -0.025 | 20.893 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | GLY | 0 | -0.011 | 0.006 | 22.863 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ASP | -1 | -0.858 | -0.934 | 25.136 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | LEU | 0 | -0.029 | -0.015 | 18.806 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | PRO | 0 | -0.010 | 0.014 | 18.390 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | GLU | -1 | -0.909 | -0.950 | 18.342 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | GLY | 0 | 0.015 | -0.002 | 15.929 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | TYR | 0 | -0.041 | -0.038 | 12.273 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | LEU | 0 | 0.032 | 0.048 | 7.259 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | TYR | 0 | -0.017 | -0.038 | 8.491 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | TYR | 0 | -0.032 | -0.033 | 10.554 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ALA | 0 | 0.013 | -0.005 | 11.255 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | LEU | 0 | -0.010 | -0.004 | 13.382 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | GLY | 0 | 0.041 | -0.001 | 16.906 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | HIS | 0 | -0.071 | -0.033 | 19.349 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | ILE | 0 | 0.012 | 0.019 | 23.006 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | HIS | 0 | 0.053 | 0.023 | 22.797 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | LYS | 1 | 0.837 | 0.923 | 24.435 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ARG | 1 | 0.928 | 1.003 | 19.470 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | TYR | 0 | -0.010 | -0.028 | 20.197 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | GLU | -1 | -0.817 | -0.882 | 17.132 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | THR | 0 | 0.007 | 0.005 | 18.375 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | SER | 0 | -0.042 | -0.018 | 16.836 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | TYR | 0 | -0.006 | -0.031 | 17.173 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | SER | 0 | 0.019 | 0.009 | 16.673 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | GLY | 0 | -0.016 | 0.010 | 16.403 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | SER | 0 | -0.011 | -0.024 | 12.404 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PRO | 0 | -0.022 | -0.008 | 10.975 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | VAL | 0 | -0.002 | 0.003 | 13.666 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | VAL | 0 | -0.003 | -0.001 | 13.471 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | TYR | 0 | 0.008 | -0.037 | 16.094 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PRO | 0 | 0.030 | 0.004 | 15.673 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | GLY | 0 | -0.054 | -0.012 | 17.699 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | SER | 0 | 0.032 | 0.004 | 20.229 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | LEU | 0 | -0.006 | -0.004 | 18.612 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | GLU | -1 | -0.774 | -0.906 | 22.480 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ARG | 1 | 0.797 | 0.909 | 26.292 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | TRP | 0 | 0.020 | 0.026 | 27.852 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | ASP | -1 | -0.774 | -0.912 | 29.936 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | PHE | 0 | -0.060 | -0.043 | 33.281 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | GLY | 0 | -0.017 | 0.000 | 34.463 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | ASP | -1 | -0.836 | -0.918 | 28.106 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | TYR | 0 | -0.028 | -0.006 | 31.202 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | GLU | -1 | -0.969 | -1.000 | 31.157 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | VAL | 0 | 0.051 | 0.028 | 32.530 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | ARG | 1 | 0.883 | 0.947 | 35.781 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | TYR | 0 | 0.025 | 0.014 | 38.645 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | GLU | -1 | -0.911 | -0.979 | 40.739 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | TRP | 0 | -0.078 | -0.031 | 44.705 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | ASP | -1 | -0.924 | -0.965 | 48.009 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | GLY | 0 | 0.026 | 0.026 | 50.566 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | ILE | 0 | -0.032 | -0.004 | 51.809 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | LYS | 1 | 0.954 | 0.943 | 46.701 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | PHE | 0 | 0.014 | -0.007 | 44.823 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | LYS | 1 | 0.940 | 0.990 | 43.387 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | GLU | -1 | -0.865 | -0.938 | 38.561 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ARG | 1 | 0.918 | 0.963 | 34.083 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | TYR | 0 | -0.002 | 0.004 | 32.280 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | GLY | 0 | -0.028 | 0.001 | 31.416 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | VAL | 0 | -0.021 | -0.011 | 25.718 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | ASN | 0 | 0.018 | 0.000 | 24.060 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LYS | 1 | 0.817 | 0.908 | 23.215 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | GLY | 0 | 0.045 | 0.026 | 19.940 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | PHE | 0 | -0.025 | 0.004 | 13.043 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | TYR | 0 | -0.045 | -0.026 | 12.504 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | ILE | 0 | 0.004 | 0.016 | 9.212 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | VAL | 0 | -0.040 | -0.021 | 6.661 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | GLU | -1 | -0.904 | -0.949 | 4.604 | -4.626 | -4.418 | -0.001 | -0.041 | -0.167 | 0.000 |
260 | A | 260 | ASP | -1 | -0.890 | -0.936 | 2.828 | -7.876 | -5.809 | 0.237 | -1.036 | -1.268 | -0.010 |
261 | A | 261 | PHE | 0 | -0.034 | -0.036 | 4.139 | 1.167 | 1.533 | 0.000 | -0.054 | -0.312 | 0.000 |
262 | A | 262 | LYS | 1 | 0.960 | 0.982 | 6.855 | 1.806 | 1.806 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | PRO | 0 | -0.033 | -0.008 | 9.337 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | ARG | 1 | 0.957 | 0.970 | 11.455 | 1.401 | 1.401 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | PHE | 0 | -0.037 | -0.017 | 13.518 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | VAL | 0 | -0.015 | -0.004 | 14.723 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | GLU | -1 | -0.972 | -0.986 | 17.541 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | ILE | 0 | 0.014 | -0.004 | 19.912 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.922 | 0.945 | 22.589 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | VAL | 0 | 0.040 | 0.043 | 25.405 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | ARG | 1 | 0.756 | 0.844 | 28.104 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | PRO | 0 | -0.010 | 0.008 | 31.583 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | PHE | 0 | -0.004 | -0.003 | 33.083 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ILE | 0 | 0.028 | 0.011 | 34.767 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | ASP | -1 | -0.802 | -0.895 | 37.810 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | VAL | 0 | 0.027 | 0.009 | 39.591 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | LYS | 1 | 0.923 | 0.963 | 43.162 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | ILE | 0 | 0.004 | -0.006 | 45.314 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | LYS | 1 | 0.920 | 0.957 | 49.064 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | GLY | 0 | 0.043 | 0.029 | 51.757 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | SER | 0 | -0.073 | -0.033 | 55.441 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | GLU | -1 | -0.857 | -0.937 | 57.463 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLU | -1 | -0.824 | -0.921 | 58.067 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | GLU | -1 | -0.918 | -0.963 | 55.681 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ILE | 0 | -0.006 | 0.001 | 52.644 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | ARG | 1 | 0.944 | 0.957 | 53.475 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LYS | 1 | 0.897 | 0.941 | 55.201 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | ALA | 0 | 0.003 | 0.013 | 50.343 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ILE | 0 | 0.068 | 0.025 | 49.680 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | LYS | 1 | 0.960 | 0.990 | 50.581 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | ARG | 1 | 0.838 | 0.915 | 50.036 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | LEU | 0 | 0.038 | 0.022 | 44.559 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | ILE | 0 | 0.030 | 0.009 | 45.997 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PRO | 0 | -0.051 | -0.021 | 46.241 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | LEU | 0 | -0.032 | -0.010 | 42.510 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | ILE | 0 | -0.008 | 0.013 | 41.216 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | PRO | 0 | 0.030 | 0.035 | 37.887 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | LYS | 1 | 1.001 | 0.970 | 40.620 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | ASN | 0 | 0.027 | 0.009 | 34.799 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | ALA | 0 | 0.035 | 0.036 | 36.789 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | TYR | 0 | 0.001 | 0.013 | 36.016 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | VAL | 0 | 0.016 | 0.008 | 37.960 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | ARG | 1 | 0.831 | 0.921 | 39.199 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | LEU | 0 | -0.013 | -0.008 | 41.979 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 305 | ASN | 0 | -0.027 | -0.020 | 42.209 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 306 | ILE | 0 | 0.021 | 0.007 | 46.378 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 307 | GLY | 0 | -0.004 | 0.001 | 50.146 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 308 | TRP | 0 | 0.044 | 0.026 | 52.326 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 309 | ARG | 1 | 0.957 | 0.959 | 55.802 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 310 | LYS | 1 | 0.953 | 0.965 | 59.319 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 311 | PRO | 0 | -0.019 | -0.001 | 57.818 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 312 | PHE | 0 | 0.030 | 0.019 | 55.768 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 313 | ASP | -1 | -0.833 | -0.912 | 57.301 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 314 | LEU | 0 | -0.031 | -0.019 | 51.890 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 315 | THR | 0 | -0.016 | -0.026 | 53.629 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 316 | GLU | -1 | -0.846 | -0.930 | 54.644 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 317 | ILE | 0 | -0.033 | -0.025 | 50.319 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 318 | LYS | 1 | 0.863 | 0.915 | 49.792 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 319 | GLU | -1 | -0.927 | -0.944 | 50.048 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 320 | LEU | 0 | -0.080 | -0.024 | 51.719 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 321 | LEU | 0 | -0.051 | -0.022 | 46.191 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 322 | ASN | 0 | 0.006 | 0.013 | 46.630 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 323 | VAL | 0 | -0.040 | -0.020 | 41.851 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 324 | GLU | -1 | -0.899 | -0.941 | 38.738 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 325 | TYR | 0 | -0.036 | -0.016 | 39.497 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 326 | LEU | 0 | 0.045 | 0.020 | 41.469 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 327 | LYS | 1 | 0.908 | 0.981 | 42.333 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 328 | ILE | 0 | 0.001 | -0.008 | 44.200 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 329 | ASP | -1 | -0.864 | -0.927 | 43.873 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 330 | THR | 0 | -0.042 | -0.027 | 47.166 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 331 | TRP | 0 | 0.006 | -0.001 | 44.949 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 332 | ARG | 1 | 0.958 | 0.982 | 52.326 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 333 | ILE | 0 | 0.002 | 0.008 | 54.111 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |