![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: M9VRZ
Calculation Name: 4TRT-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4TRT
Chain ID: A
UniProt ID: Q9RYE8
Base Structure: X-ray
Registration Date: 2023-09-26
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 | OptAll |
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 | 361 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5063663.694748 |
---|---|
FMO2-HF: Nuclear repulsion | 4929082.222417 |
FMO2-HF: Total energy | -134581.472331 |
FMO2-MP2: Total energy | -134977.524714 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F040002/ligand_interaction/ligand_F040002.png)
Ligand Interaction
![ligand interaction](./Kdata/F040002/ligand_interaction/ligand_interaction_F040002.png)
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:VAL)
Summations of interaction energy for
fragment #1(A:1:VAL)
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. |
-14.644 | -8.939 | 11.923 | -7.422 | -10.205 | -0.047 |
Interaction energy analysis for fragmet #1(A:1:VAL)
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 | LYS | 1 | 0.793 | 0.853 | 2.390 | -1.425 | 1.563 | 0.862 | -1.388 | -2.462 | 0.004 |
4 | A | 4 | ALA | 0 | 0.020 | 0.006 | 5.046 | 0.196 | 0.230 | -0.001 | -0.005 | -0.027 | 0.000 |
5 | A | 5 | ASN | 0 | -0.053 | -0.014 | 8.805 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | VAL | 0 | 0.003 | -0.008 | 11.677 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | THR | 0 | 0.008 | -0.004 | 14.884 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | LYS | 1 | 0.821 | 0.921 | 18.370 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | LYS | 1 | 0.895 | 0.935 | 19.348 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | THR | 0 | 0.029 | 0.003 | 20.170 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LEU | 0 | 0.039 | 0.030 | 15.190 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ASN | 0 | 0.017 | -0.004 | 19.270 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | GLU | -1 | -0.905 | -0.929 | 22.114 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLY | 0 | 0.046 | 0.011 | 21.411 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | LEU | 0 | -0.009 | -0.013 | 17.279 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLY | 0 | 0.033 | 0.027 | 21.488 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | LEU | 0 | -0.088 | -0.054 | 25.085 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LEU | 0 | 0.026 | 0.014 | 21.237 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLU | -1 | -0.802 | -0.904 | 23.438 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ARG | 1 | 0.764 | 0.875 | 25.001 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | VAL | 0 | -0.013 | 0.020 | 27.301 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ILE | 0 | 0.007 | 0.012 | 22.134 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | PRO | 0 | 0.019 | 0.004 | 26.383 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | SER | 0 | 0.011 | 0.004 | 26.467 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ARG | 1 | 0.912 | 0.939 | 27.345 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | SER | 0 | 0.039 | 0.018 | 28.027 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | SER | 0 | -0.002 | 0.008 | 29.188 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | 0.024 | 0.014 | 26.104 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | PRO | 0 | 0.012 | -0.010 | 23.341 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | 0.050 | 0.029 | 19.737 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | LEU | 0 | -0.037 | -0.009 | 22.687 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | THR | 0 | -0.007 | -0.002 | 23.722 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ALA | 0 | -0.041 | -0.016 | 18.767 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | LEU | 0 | -0.022 | -0.003 | 16.640 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | LYS | 1 | 0.884 | 0.950 | 16.636 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | -0.055 | -0.030 | 12.653 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | GLU | -1 | -0.808 | -0.896 | 13.209 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | THR | 0 | -0.032 | -0.035 | 10.146 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | SER | 0 | -0.018 | -0.013 | 12.585 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLU | -1 | -0.911 | -0.969 | 13.225 | -0.598 | -0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | GLY | 0 | 0.026 | 0.023 | 14.214 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | GLY | 0 | -0.019 | -0.015 | 15.192 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | LEU | 0 | 0.007 | 0.007 | 12.021 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | THR | 0 | -0.022 | -0.018 | 15.162 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LEU | 0 | 0.009 | 0.020 | 16.181 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | -0.013 | -0.025 | 18.505 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLY | 0 | 0.056 | 0.027 | 20.488 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | THR | 0 | -0.002 | -0.024 | 23.186 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ASN | 0 | -0.024 | -0.023 | 26.772 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | -0.028 | -0.008 | 29.626 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLU | -1 | -0.942 | -0.954 | 31.750 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ILE | 0 | -0.009 | -0.004 | 30.318 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASP | -1 | -0.810 | -0.866 | 26.903 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | LEU | 0 | -0.018 | -0.018 | 25.573 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | SER | 0 | -0.016 | -0.015 | 21.648 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | CYS | 0 | -0.017 | -0.006 | 21.904 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | PHE | 0 | -0.027 | 0.004 | 18.125 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | VAL | 0 | -0.016 | -0.025 | 17.606 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | PRO | 0 | -0.025 | -0.009 | 17.293 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ALA | 0 | -0.013 | -0.010 | 13.408 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLU | -1 | -0.870 | -0.909 | 12.162 | -0.639 | -0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | VAL | 0 | 0.001 | -0.013 | 9.027 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | GLN | 0 | -0.076 | -0.027 | 3.489 | 1.013 | 1.630 | 0.009 | -0.218 | -0.408 | 0.000 |
64 | A | 64 | GLN | 0 | -0.010 | -0.024 | 1.930 | -5.030 | -7.663 | 8.717 | -3.235 | -2.849 | -0.026 |
65 | A | 65 | PRO | 0 | 0.007 | 0.013 | 5.754 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.881 | -0.939 | 4.963 | -1.393 | -1.264 | -0.001 | -0.002 | -0.125 | 0.000 |
67 | A | 67 | ASN | 0 | 0.007 | 0.005 | 8.352 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | PHE | 0 | 0.039 | 0.016 | 9.749 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | VAL | 0 | 0.032 | 0.019 | 12.202 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | VAL | 0 | 0.035 | 0.017 | 13.099 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | PRO | 0 | 0.026 | 0.005 | 15.877 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ALA | 0 | 0.015 | 0.020 | 18.996 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | HIS | 0 | 0.017 | -0.003 | 20.353 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LEU | 0 | -0.026 | 0.004 | 18.261 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | PHE | 0 | 0.068 | 0.023 | 13.379 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ALA | 0 | 0.019 | 0.017 | 17.555 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | GLN | 0 | -0.056 | -0.036 | 20.455 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.019 | -0.012 | 15.808 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | VAL | 0 | 0.015 | 0.000 | 15.965 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ARG | 1 | 0.817 | 0.903 | 18.525 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ASN | 0 | -0.051 | -0.025 | 21.530 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | LEU | 0 | -0.014 | 0.017 | 15.820 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLY | 0 | 0.013 | 0.004 | 19.880 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLY | 0 | 0.003 | 0.003 | 19.747 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | GLU | -1 | -0.828 | -0.935 | 20.197 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | LEU | 0 | -0.038 | -0.003 | 15.897 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | VAL | 0 | -0.016 | 0.001 | 12.878 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | GLU | -1 | -0.776 | -0.846 | 6.547 | -0.842 | -0.842 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | -0.043 | -0.024 | 8.961 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | GLU | -1 | -0.756 | -0.869 | 2.970 | -2.592 | -1.094 | 0.270 | -0.694 | -1.074 | -0.006 |
91 | A | 91 | LEU | 0 | -0.005 | 0.010 | 3.396 | 0.424 | 0.801 | 0.003 | -0.079 | -0.301 | 0.000 |
92 | A | 92 | SER | 0 | -0.005 | -0.005 | 2.481 | -3.792 | -1.110 | 2.053 | -1.871 | -2.865 | -0.019 |
93 | A | 93 | GLY | 0 | 0.002 | -0.002 | 3.686 | -0.014 | -0.001 | 0.011 | 0.070 | -0.094 | 0.000 |
94 | A | 94 | GLN | 0 | 0.015 | 0.024 | 6.371 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | GLU | -1 | -0.885 | -0.940 | 7.616 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | LEU | 0 | 0.021 | 0.017 | 6.876 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | SER | 0 | -0.006 | -0.001 | 6.780 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | VAL | 0 | 0.005 | -0.002 | 8.667 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ARG | 1 | 0.751 | 0.852 | 5.853 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | SER | 0 | 0.014 | -0.020 | 12.272 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | GLY | 0 | -0.012 | 0.003 | 15.471 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | GLY | 0 | -0.027 | -0.013 | 15.808 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | SER | 0 | -0.039 | -0.018 | 16.145 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | ASP | -1 | -0.775 | -0.885 | 10.287 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | PHE | 0 | -0.017 | -0.002 | 13.123 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | LYS | 1 | 0.832 | 0.906 | 8.581 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | LEU | 0 | -0.042 | -0.024 | 11.687 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | GLN | 0 | -0.039 | -0.020 | 11.604 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | THR | 0 | -0.036 | -0.035 | 10.090 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLY | 0 | -0.033 | -0.022 | 12.856 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ASP | -1 | -0.891 | -0.960 | 14.374 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ILE | 0 | -0.018 | -0.019 | 12.581 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | GLU | -1 | -0.907 | -0.944 | 15.382 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ALA | 0 | -0.055 | -0.021 | 17.782 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | TYR | 0 | -0.054 | -0.033 | 18.960 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | PRO | 0 | -0.008 | 0.002 | 20.744 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | PRO | 0 | 0.032 | 0.014 | 21.872 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | LEU | 0 | -0.051 | -0.022 | 22.908 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | SER | 0 | -0.015 | -0.007 | 23.425 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | PHE | 0 | -0.034 | -0.011 | 23.857 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | PRO | 0 | -0.017 | 0.004 | 27.650 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | ALA | 0 | 0.036 | -0.003 | 29.132 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | GLN | 0 | -0.074 | -0.036 | 31.265 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ALA | 0 | 0.008 | 0.018 | 34.831 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ASP | -1 | -0.799 | -0.878 | 36.774 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | VAL | 0 | -0.026 | -0.010 | 39.343 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | SER | 0 | -0.070 | -0.053 | 39.131 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | LEU | 0 | 0.042 | 0.009 | 39.508 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ASP | -1 | -0.737 | -0.861 | 39.469 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | GLY | 0 | 0.044 | 0.000 | 37.013 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | GLY | 0 | 0.002 | 0.009 | 38.094 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | GLU | -1 | -0.848 | -0.922 | 39.652 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | LEU | 0 | 0.006 | 0.018 | 38.940 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | SER | 0 | -0.001 | 0.005 | 38.035 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ARG | 1 | 0.803 | 0.880 | 40.353 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ALA | 0 | 0.006 | 0.025 | 43.419 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | PHE | 0 | 0.037 | -0.007 | 39.508 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | SER | 0 | -0.032 | -0.037 | 41.803 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.076 | -0.030 | 44.049 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | VAL | 0 | -0.011 | -0.010 | 46.870 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | ARG | 1 | 0.827 | 0.888 | 42.155 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | TYR | 0 | -0.009 | -0.021 | 45.999 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | ALA | 0 | -0.005 | -0.002 | 48.466 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ALA | 0 | -0.010 | 0.022 | 46.739 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | SER | 0 | -0.030 | -0.023 | 48.086 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | ASN | 0 | -0.045 | -0.051 | 44.887 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | GLU | -1 | -0.845 | -0.920 | 47.421 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | ALA | 0 | -0.021 | 0.011 | 50.634 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | PHE | 0 | 0.010 | -0.007 | 51.904 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | GLN | 0 | 0.000 | 0.004 | 53.553 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ALA | 0 | 0.053 | 0.014 | 48.400 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | VAL | 0 | 0.048 | 0.030 | 48.425 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | PHE | 0 | 0.003 | 0.000 | 49.083 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | ARG | 1 | 0.825 | 0.933 | 46.127 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | GLY | 0 | 0.038 | 0.004 | 44.920 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | ILE | 0 | -0.056 | -0.017 | 43.810 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | LYS | 1 | 0.852 | 0.944 | 45.550 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | LEU | 0 | 0.015 | -0.005 | 43.200 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | GLU | -1 | -0.779 | -0.883 | 47.031 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | HIS | 0 | 0.044 | 0.030 | 44.408 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | HIS | 1 | 0.785 | 0.879 | 49.660 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | GLY | 0 | 0.072 | 0.048 | 51.237 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | GLU | -1 | -0.948 | -0.969 | 50.267 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | SER | 0 | -0.036 | -0.017 | 49.823 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | ALA | 0 | 0.016 | 0.008 | 47.201 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | ARG | 1 | 0.764 | 0.858 | 49.246 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | VAL | 0 | -0.013 | 0.004 | 45.044 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | VAL | 0 | 0.008 | -0.008 | 48.402 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | ALA | 0 | -0.020 | 0.001 | 48.503 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | SER | 0 | -0.017 | -0.040 | 50.458 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | ASP | -1 | -0.768 | -0.883 | 52.096 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | GLY | 0 | -0.046 | -0.019 | 54.212 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | TYR | 0 | -0.082 | -0.037 | 57.538 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | ARG | 1 | 0.811 | 0.906 | 51.605 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | VAL | 0 | -0.030 | -0.009 | 54.968 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ALA | 0 | 0.001 | 0.021 | 51.336 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | ILE | 0 | 0.020 | -0.005 | 52.113 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | ARG | 1 | 0.846 | 0.900 | 48.406 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | ASP | -1 | -0.791 | -0.856 | 49.958 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | PHE | 0 | -0.049 | -0.035 | 44.056 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PRO | 0 | 0.057 | 0.019 | 46.775 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | ALA | 0 | -0.042 | -0.018 | 45.323 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | SER | 0 | -0.015 | 0.000 | 43.941 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | GLY | 0 | 0.019 | 0.014 | 45.423 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | ASP | -1 | -0.932 | -0.967 | 46.855 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | GLY | 0 | 0.021 | 0.009 | 45.704 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | LYS | 1 | 0.883 | 0.959 | 42.080 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ASN | 0 | 0.018 | -0.006 | 46.010 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | LEU | 0 | -0.030 | -0.009 | 41.671 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | ILE | 0 | 0.007 | 0.005 | 44.884 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ILE | 0 | 0.016 | 0.019 | 39.727 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | PRO | 0 | 0.051 | 0.025 | 39.699 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | 0.026 | -0.002 | 40.788 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ARG | 1 | 0.957 | 0.969 | 35.415 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | SER | 0 | 0.052 | 0.025 | 36.409 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | VAL | 0 | 0.007 | 0.013 | 36.957 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.837 | -0.896 | 38.132 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | GLU | -1 | -0.876 | -0.952 | 32.491 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | LEU | 0 | 0.023 | -0.001 | 33.620 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.024 | 0.002 | 35.059 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | ARG | 1 | 0.884 | 0.956 | 32.365 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | -0.001 | 0.004 | 29.580 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | LEU | 0 | 0.004 | 0.016 | 31.782 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | LYS | 1 | 0.792 | 0.886 | 31.920 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | ASP | -1 | -0.813 | -0.905 | 35.222 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | GLY | 0 | -0.005 | 0.011 | 35.915 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | GLU | -1 | -0.840 | -0.874 | 35.898 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | ALA | 0 | -0.019 | -0.019 | 34.763 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | ARG | 1 | 0.812 | 0.906 | 31.024 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | PHE | 0 | -0.008 | -0.021 | 35.079 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | THR | 0 | 0.004 | -0.020 | 33.639 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | TYR | 0 | -0.012 | -0.024 | 36.216 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | GLY | 0 | 0.028 | 0.013 | 36.878 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASP | -1 | -0.943 | -0.972 | 37.750 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | GLY | 0 | 0.040 | 0.018 | 38.513 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | MET | 0 | -0.083 | -0.034 | 32.352 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | LEU | 0 | -0.036 | -0.023 | 36.571 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | THR | 0 | 0.008 | -0.012 | 30.555 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | VAL | 0 | -0.018 | -0.007 | 32.698 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | THR | 0 | -0.022 | -0.015 | 28.968 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | THR | 0 | 0.014 | 0.001 | 29.803 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ASP | -1 | -0.777 | -0.864 | 27.571 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | ARG | 1 | 0.847 | 0.909 | 23.542 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | VAL | 0 | -0.037 | -0.014 | 24.655 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | LYS | 1 | 0.962 | 0.985 | 23.486 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | MET | 0 | -0.012 | -0.007 | 27.466 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | ASN | 0 | 0.002 | 0.002 | 28.648 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | LEU | 0 | -0.024 | -0.025 | 31.642 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | LYS | 1 | 0.895 | 0.942 | 34.837 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | LEU | 0 | -0.036 | -0.012 | 37.854 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | LEU | 0 | -0.073 | -0.033 | 41.395 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | ASP | -1 | -0.877 | -0.938 | 44.783 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | GLY | 0 | -0.037 | -0.020 | 47.268 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ASP | -1 | -0.917 | -0.957 | 50.311 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | PHE | 0 | -0.023 | -0.028 | 49.905 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | PRO | 0 | -0.038 | -0.019 | 52.697 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | ASP | -1 | -0.862 | -0.945 | 56.302 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | TYR | 0 | -0.017 | -0.029 | 54.382 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | GLU | -1 | -0.772 | -0.887 | 58.589 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | ARG | 1 | 0.886 | 0.952 | 61.114 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | VAL | 0 | -0.026 | -0.006 | 60.128 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | ILE | 0 | -0.031 | 0.005 | 58.261 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | PRO | 0 | -0.044 | -0.006 | 62.602 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | LYS | 1 | 0.866 | 0.900 | 62.869 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.853 | -0.901 | 68.166 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | ILE | 0 | -0.034 | -0.023 | 66.809 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | LYS | 1 | 0.846 | 0.911 | 70.868 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | LEU | 0 | -0.033 | -0.011 | 71.414 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | GLN | 0 | -0.017 | -0.012 | 66.908 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | VAL | 0 | -0.003 | -0.012 | 67.500 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | THR | 0 | -0.003 | -0.007 | 64.743 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | LEU | 0 | -0.006 | 0.002 | 63.505 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | PRO | 0 | 0.103 | 0.048 | 61.636 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | ALA | 0 | -0.009 | -0.003 | 57.253 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | THR | 0 | 0.007 | -0.007 | 55.598 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | ALA | 0 | 0.054 | 0.034 | 57.715 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | LEU | 0 | 0.024 | 0.014 | 60.542 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | LYS | 1 | 0.820 | 0.906 | 52.290 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | GLU | -1 | -0.886 | -0.942 | 57.603 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | -0.010 | 0.004 | 58.812 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | -0.003 | -0.014 | 59.277 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | ASN | 0 | -0.034 | -0.010 | 55.623 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ARG | 1 | 0.799 | 0.878 | 58.452 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | VAL | 0 | -0.014 | 0.006 | 60.992 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | ALA | 0 | 0.022 | 0.001 | 59.268 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | VAL | 0 | -0.031 | -0.008 | 58.297 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | LEU | 0 | -0.046 | -0.033 | 60.618 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | ALA | 0 | 0.026 | 0.041 | 62.142 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | ASP | -1 | -0.795 | -0.889 | 62.797 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | LYS | 1 | 0.811 | 0.892 | 59.219 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | ASN | 0 | -0.002 | -0.005 | 59.012 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | ALA | 0 | 0.025 | 0.039 | 60.993 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | ASN | 0 | -0.033 | -0.030 | 60.319 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.018 | -0.019 | 57.037 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | ARG | 1 | 0.967 | 0.992 | 60.677 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | VAL | 0 | 0.008 | 0.013 | 62.643 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | GLU | -1 | -0.855 | -0.916 | 65.223 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | PHE | 0 | 0.025 | -0.013 | 62.630 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | LEU | 0 | -0.009 | -0.002 | 68.635 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | VAL | 0 | 0.008 | 0.010 | 70.154 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | SER | 0 | -0.001 | -0.050 | 72.679 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | GLU | -1 | -0.901 | -0.907 | 75.690 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | 0.014 | 0.022 | 74.657 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | THR | 0 | -0.082 | -0.053 | 72.066 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | LEU | 0 | 0.023 | 0.004 | 66.011 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | ARG | 1 | 0.841 | 0.923 | 69.274 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | -0.024 | -0.003 | 64.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | ALA | 0 | 0.007 | -0.013 | 68.075 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ALA | 0 | 0.003 | -0.001 | 65.543 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.861 | -0.933 | 67.526 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | GLY | 0 | 0.025 | 0.015 | 67.430 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | ASP | -1 | -0.919 | -0.965 | 66.637 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | TYR | 0 | -0.092 | -0.050 | 62.898 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | GLY | 0 | -0.013 | 0.007 | 67.646 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ARG | 1 | 0.841 | 0.905 | 68.912 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | ALA | 0 | -0.003 | 0.004 | 66.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | GLN | 0 | -0.003 | -0.012 | 68.224 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ASP | -1 | -0.786 | -0.877 | 65.002 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | THR | 0 | -0.073 | -0.055 | 68.210 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | LEU | 0 | 0.013 | 0.037 | 64.027 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | 0.039 | 0.009 | 68.571 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | VAL | 0 | -0.069 | -0.029 | 67.844 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | THR | 0 | 0.002 | 0.013 | 69.279 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | GLN | 0 | -0.014 | -0.023 | 70.197 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 305 | GLY | 0 | 0.002 | 0.002 | 72.591 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 306 | GLY | 0 | 0.022 | 0.009 | 73.377 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 307 | THR | 0 | -0.045 | -0.046 | 75.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 308 | GLU | -1 | -0.871 | -0.894 | 76.218 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 309 | GLN | 0 | -0.050 | -0.043 | 77.009 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 310 | ALA | 0 | 0.013 | 0.012 | 76.497 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 311 | MET | 0 | -0.041 | -0.012 | 72.625 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 312 | SER | 0 | -0.043 | -0.014 | 72.803 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 313 | LEU | 0 | -0.003 | -0.001 | 68.282 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 314 | ALA | 0 | 0.000 | -0.005 | 67.588 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 315 | PHE | 0 | 0.034 | 0.016 | 62.329 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 316 | ASN | 0 | 0.060 | 0.032 | 57.022 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 317 | ALA | 0 | 0.053 | 0.013 | 59.319 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 318 | ARG | 1 | 0.935 | 0.979 | 52.013 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 319 | HIS | 0 | 0.028 | 0.009 | 54.177 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 320 | VAL | 0 | 0.004 | 0.008 | 56.165 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 321 | LEU | 0 | -0.020 | -0.013 | 54.107 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 322 | ASP | -1 | -0.862 | -0.932 | 51.751 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 323 | ALA | 0 | -0.023 | -0.004 | 52.391 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 324 | LEU | 0 | 0.021 | -0.002 | 54.909 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 325 | GLY | 0 | 0.018 | 0.021 | 51.211 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 326 | PRO | 0 | -0.057 | -0.027 | 49.388 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 327 | ILE | 0 | -0.069 | -0.001 | 51.090 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 328 | ASP | -1 | -0.856 | -0.934 | 51.480 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 329 | GLY | 0 | -0.012 | 0.000 | 54.785 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 330 | ASP | -1 | -0.911 | -0.955 | 57.580 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 331 | ALA | 0 | -0.008 | -0.006 | 59.460 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 332 | GLU | -1 | -0.782 | -0.882 | 60.675 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 333 | LEU | 0 | -0.037 | -0.013 | 62.123 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 334 | LEU | 0 | -0.004 | 0.002 | 63.889 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 335 | PHE | 0 | 0.050 | 0.003 | 66.092 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 336 | SER | 0 | 0.012 | 0.005 | 68.530 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 337 | GLY | 0 | 0.036 | 0.010 | 70.609 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 338 | SER | 0 | 0.038 | 0.015 | 70.731 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 339 | THR | 0 | -0.029 | -0.009 | 70.472 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 340 | SER | 0 | -0.027 | -0.012 | 69.014 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 341 | PRO | 0 | 0.023 | 0.006 | 64.099 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 342 | ALA | 0 | 0.016 | 0.029 | 64.209 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 343 | ILE | 0 | 0.009 | 0.001 | 60.579 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 344 | PHE | 0 | -0.024 | -0.010 | 58.853 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 345 | ARG | 1 | 0.862 | 0.917 | 57.752 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 346 | ALA | 0 | 0.093 | 0.049 | 56.305 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 347 | VAL | 0 | 0.040 | 0.011 | 58.388 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 348 | GLY | 0 | -0.002 | -0.004 | 60.454 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 349 | GLY | 0 | -0.055 | -0.023 | 58.795 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 350 | GLY | 0 | -0.016 | -0.007 | 57.086 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 351 | GLY | 0 | 0.008 | -0.004 | 53.018 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 352 | GLY | 0 | 0.040 | 0.031 | 52.091 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 353 | TYR | 0 | -0.031 | -0.017 | 51.816 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 354 | MET | 0 | -0.016 | -0.011 | 53.933 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 355 | ALA | 0 | 0.019 | 0.027 | 55.148 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 356 | VAL | 0 | 0.009 | -0.008 | 56.681 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 357 | MET | 0 | -0.011 | -0.005 | 58.497 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 358 | VAL | 0 | 0.021 | 0.015 | 60.800 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 359 | THR | 0 | 0.033 | 0.018 | 62.973 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 360 | LEU | 0 | -0.063 | -0.028 | 62.794 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 361 | ARG | 1 | 0.813 | 0.900 | 66.087 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |