![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: M93QZ
Calculation Name: 3TQT-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3TQT
Chain ID: A
UniProt ID: Q83BZ9
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 | 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 | 355 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5563640.770744 |
---|---|
FMO2-HF: Nuclear repulsion | 5425211.332856 |
FMO2-HF: Total energy | -138429.437888 |
FMO2-MP2: Total energy | -138830.466435 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039782/ligand_interaction/ligand_F039782.png)
Ligand Interaction
![ligand interaction](./Kdata/F039782/ligand_interaction/ligand_interaction_F039782.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:2:ALA)
Summations of interaction energy for
fragment #1(A:2:ALA)
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. |
-5.86 | -1.14 | 0.461 | -2.423 | -2.757 | -0.005 |
Interaction energy analysis for fragmet #1(A:2:ALA)
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 | LYS | 1 | 0.806 | 0.907 | 2.751 | -0.565 | 2.445 | 0.072 | -1.581 | -1.500 | 0.004 |
4 | A | 5 | LEU | 0 | 0.014 | 0.018 | 2.834 | -1.827 | -0.500 | 0.376 | -0.749 | -0.954 | -0.009 |
5 | A | 6 | HIS | 0 | -0.022 | -0.026 | 3.294 | -0.470 | -0.140 | 0.014 | -0.089 | -0.255 | 0.000 |
6 | A | 7 | ILE | 0 | 0.019 | 0.021 | 6.812 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | SER | 0 | 0.002 | 0.011 | 10.481 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | VAL | 0 | 0.011 | 0.004 | 13.377 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | LEU | 0 | -0.010 | 0.007 | 16.710 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | CYS | 0 | -0.031 | -0.012 | 19.743 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | GLY | 0 | 0.051 | 0.018 | 22.971 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | GLY | 0 | 0.026 | -0.006 | 26.419 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | GLN | 0 | -0.076 | -0.034 | 27.888 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | SER | 0 | 0.042 | 0.003 | 30.763 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | THR | 0 | -0.010 | -0.003 | 32.630 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | GLU | -1 | -0.916 | -0.965 | 31.546 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | HIS | 0 | -0.037 | -0.017 | 28.677 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | GLU | -1 | -0.866 | -0.963 | 28.814 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | ILE | 0 | -0.018 | -0.008 | 29.472 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | SER | 0 | -0.010 | -0.015 | 25.129 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | ILE | 0 | 0.017 | 0.008 | 24.782 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | GLN | 0 | -0.009 | -0.015 | 24.694 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | SER | 0 | -0.024 | -0.038 | 24.727 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | ALA | 0 | 0.034 | 0.018 | 20.771 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | LYS | 1 | 0.799 | 0.900 | 20.421 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | ASN | 0 | -0.031 | -0.019 | 21.510 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | ILE | 0 | 0.034 | 0.028 | 17.465 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | VAL | 0 | -0.032 | -0.023 | 16.351 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | ASN | 0 | -0.057 | -0.031 | 17.119 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | THR | 0 | -0.054 | -0.039 | 19.275 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | LEU | 0 | -0.031 | -0.014 | 13.422 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | ASP | -1 | -0.783 | -0.873 | 13.620 | -0.587 | -0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | ALA | 0 | 0.063 | 0.025 | 12.172 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | ALA | 0 | -0.055 | -0.018 | 10.931 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | LYS | 1 | 0.788 | 0.866 | 8.992 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | TYR | 0 | -0.042 | -0.050 | 7.586 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | LEU | 0 | -0.047 | -0.008 | 4.455 | 0.075 | 0.128 | -0.001 | -0.004 | -0.048 | 0.000 |
38 | A | 39 | ILE | 0 | 0.013 | -0.001 | 8.100 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | SER | 0 | -0.018 | -0.006 | 11.153 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | VAL | 0 | -0.013 | -0.008 | 13.116 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | ILE | 0 | -0.001 | -0.003 | 15.332 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | PHE | 0 | -0.007 | -0.016 | 18.669 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | ILE | 0 | 0.020 | 0.019 | 22.331 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | ASP | -1 | -0.722 | -0.836 | 25.059 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | HIS | 0 | 0.065 | 0.014 | 28.322 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | VAL | 0 | -0.093 | -0.041 | 31.344 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | GLY | 0 | 0.032 | 0.022 | 28.656 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | ARG | 1 | 0.818 | 0.899 | 27.197 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | TRP | 0 | 0.025 | 0.012 | 19.326 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | TYR | 0 | -0.044 | -0.044 | 21.702 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | LEU | 0 | -0.010 | 0.004 | 13.891 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | ILE | 0 | 0.001 | -0.009 | 17.474 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | ASP | -1 | -0.846 | -0.908 | 12.728 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | GLN | 0 | -0.032 | -0.013 | 13.482 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | PRO | 0 | 0.044 | 0.024 | 13.530 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | GLU | -1 | -0.798 | -0.912 | 16.508 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | MET | 0 | -0.001 | -0.004 | 19.106 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | PHE | 0 | 0.021 | 0.007 | 19.326 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | LEU | 0 | -0.030 | -0.004 | 19.305 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | ALA | 0 | -0.038 | -0.007 | 22.515 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | HIS | 0 | -0.019 | 0.002 | 24.386 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | SER | 0 | 0.012 | 0.012 | 25.427 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | PRO | 0 | 0.093 | 0.030 | 23.830 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | ASP | -1 | -0.808 | -0.898 | 25.419 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | HIS | 0 | -0.064 | -0.036 | 27.653 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | LEU | 0 | 0.013 | 0.011 | 21.853 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | VAL | 0 | -0.037 | -0.011 | 25.290 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | LYS | 1 | 0.756 | 0.863 | 26.567 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | GLU | -1 | -0.897 | -0.938 | 26.631 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | GLY | 0 | -0.011 | 0.009 | 25.989 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | SER | 0 | -0.043 | -0.019 | 21.579 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | ALA | 0 | -0.040 | -0.019 | 20.625 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | ARG | 1 | 0.872 | 0.913 | 16.274 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | PRO | 0 | 0.021 | 0.018 | 20.749 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | ILE | 0 | -0.045 | -0.017 | 17.592 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | THR | 0 | -0.009 | -0.008 | 20.320 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | ILE | 0 | 0.018 | 0.010 | 18.541 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | ALA | 0 | -0.044 | -0.023 | 16.290 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | PHE | 0 | 0.036 | 0.003 | 17.493 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | GLY | 0 | -0.018 | -0.003 | 18.699 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | ASP | -1 | -0.874 | -0.926 | 12.658 | 0.693 | 0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | ALA | 0 | 0.028 | 0.010 | 13.215 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | ALA | 0 | 0.000 | 0.011 | 8.167 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | LYS | 1 | 0.887 | 0.932 | 7.918 | -1.556 | -1.556 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | PRO | 0 | 0.090 | 0.068 | 11.157 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | TRP | 0 | 0.038 | 0.017 | 13.198 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | GLN | 0 | 0.040 | 0.015 | 14.728 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | SER | 0 | -0.013 | -0.014 | 17.328 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | LEU | 0 | -0.030 | -0.018 | 19.140 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | ASN | 0 | -0.028 | -0.018 | 22.907 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | GLY | 0 | 0.001 | -0.005 | 23.929 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | ASP | -1 | -0.902 | -0.935 | 19.823 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | GLY | 0 | -0.013 | 0.002 | 19.476 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | ARG | 1 | 0.894 | 0.947 | 10.416 | -0.722 | -0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | ARG | 1 | 0.859 | 0.912 | 13.036 | -0.533 | -0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | TYR | 0 | -0.048 | -0.039 | 10.713 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | SER | 0 | 0.009 | -0.007 | 5.747 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | ALA | 0 | -0.038 | -0.011 | 8.612 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | ASP | -1 | -0.810 | -0.890 | 5.236 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | CYS | 0 | -0.078 | -0.032 | 8.682 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | VAL | 0 | -0.008 | 0.004 | 11.986 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | PHE | 0 | 0.078 | 0.013 | 14.923 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | PRO | 0 | -0.002 | 0.005 | 17.308 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | MET | 0 | -0.023 | -0.001 | 20.603 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | VAL | 0 | 0.003 | 0.045 | 22.711 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | HIS | 0 | 0.005 | 0.012 | 25.569 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | GLY | 0 | 0.061 | 0.036 | 28.805 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | THR | 0 | 0.036 | 0.004 | 30.559 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | GLN | 0 | -0.031 | -0.018 | 28.405 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | GLY | 0 | -0.038 | -0.036 | 26.078 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | GLU | -1 | -0.772 | -0.879 | 26.199 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | ASP | -1 | -0.796 | -0.896 | 28.737 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | GLY | 0 | -0.016 | -0.010 | 27.670 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | ALA | 0 | -0.008 | 0.013 | 27.398 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | LEU | 0 | -0.012 | -0.011 | 22.216 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | GLN | 0 | -0.010 | -0.017 | 22.648 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | GLY | 0 | 0.031 | 0.014 | 22.957 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | LEU | 0 | -0.038 | -0.012 | 21.404 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | LEU | 0 | -0.003 | -0.013 | 17.589 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | GLU | -1 | -0.807 | -0.876 | 19.044 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | LEU | 0 | -0.054 | -0.015 | 20.989 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | LEU | 0 | -0.076 | -0.035 | 17.163 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | ASN | 0 | -0.079 | -0.025 | 16.710 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | LEU | 0 | 0.037 | 0.022 | 13.022 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | PRO | 0 | 0.003 | 0.002 | 11.897 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | TYR | 0 | -0.050 | -0.068 | 14.879 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | VAL | 0 | -0.027 | -0.018 | 16.528 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | GLY | 0 | -0.029 | -0.005 | 18.925 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | ALA | 0 | 0.013 | 0.008 | 22.588 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | ASN | 0 | 0.082 | 0.040 | 24.151 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | VAL | 0 | 0.057 | 0.028 | 25.090 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | GLN | 0 | 0.001 | -0.004 | 27.449 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | SER | 0 | 0.000 | -0.007 | 28.305 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | SER | 0 | -0.011 | -0.014 | 26.912 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | ALA | 0 | 0.032 | 0.026 | 29.659 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | VAL | 0 | -0.038 | -0.031 | 32.721 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | CYS | 0 | -0.086 | -0.042 | 31.997 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | MET | 0 | -0.020 | 0.025 | 32.678 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | GLU | -1 | -0.828 | -0.888 | 34.500 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | LYS | 1 | 0.925 | 0.949 | 38.029 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | ASP | -1 | -0.759 | -0.862 | 39.784 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | LEU | 0 | -0.001 | 0.023 | 37.460 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | THR | 0 | 0.021 | -0.020 | 36.204 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | LYS | 1 | 0.779 | 0.887 | 38.694 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | THR | 0 | -0.043 | -0.025 | 42.076 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | VAL | 0 | -0.023 | -0.009 | 37.172 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | LEU | 0 | 0.004 | -0.007 | 37.334 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | ARG | 1 | 0.894 | 0.946 | 40.873 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | ALA | 0 | -0.048 | -0.017 | 42.941 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | GLY | 0 | 0.002 | -0.011 | 41.592 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | GLY | 0 | -0.037 | -0.020 | 42.668 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | ILE | 0 | -0.025 | -0.010 | 39.017 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | PRO | 0 | -0.067 | -0.040 | 43.184 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | VAL | 0 | 0.023 | 0.020 | 42.507 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | VAL | 0 | -0.033 | -0.014 | 45.022 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | ASP | -1 | -0.806 | -0.881 | 46.597 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | TRP | 0 | 0.033 | 0.005 | 45.989 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | HIS | 0 | 0.001 | -0.007 | 48.865 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | THR | 0 | 0.005 | -0.004 | 45.961 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | LEU | 0 | -0.069 | -0.027 | 48.750 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | SER | 0 | 0.028 | -0.009 | 48.584 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | PRO | 0 | -0.023 | -0.009 | 48.584 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | ARG | 1 | 0.894 | 0.938 | 49.647 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | ASP | -1 | -0.850 | -0.888 | 52.132 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | ALA | 0 | -0.008 | 0.002 | 55.243 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | THR | 0 | 0.003 | -0.003 | 55.656 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | GLU | -1 | -0.839 | -0.937 | 58.031 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | GLY | 0 | -0.023 | -0.012 | 61.235 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | VAL | 0 | -0.055 | -0.033 | 55.364 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | TYR | 0 | 0.064 | 0.039 | 57.811 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | GLN | 0 | -0.032 | -0.031 | 59.110 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | ARG | 1 | 0.978 | 1.002 | 57.694 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | LEU | 0 | -0.031 | -0.015 | 53.962 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | LEU | 0 | -0.008 | -0.002 | 57.695 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | ASP | -1 | -0.891 | -0.925 | 59.967 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | ARG | 1 | 0.774 | 0.893 | 52.458 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | TRP | 0 | -0.054 | -0.041 | 51.959 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | GLY | 0 | -0.002 | -0.018 | 57.428 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | THR | 0 | -0.086 | -0.029 | 55.570 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | SER | 0 | -0.012 | -0.016 | 58.321 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | GLU | -1 | -0.848 | -0.907 | 53.982 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | LEU | 0 | 0.003 | 0.015 | 53.266 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | PHE | 0 | -0.005 | -0.012 | 48.205 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | VAL | 0 | -0.015 | -0.010 | 49.563 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | LYS | 1 | 0.902 | 0.945 | 43.435 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | ALA | 0 | 0.044 | 0.022 | 42.093 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | VAL | 0 | -0.048 | -0.023 | 40.695 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | SER | 0 | -0.007 | 0.001 | 37.164 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | LEU | 0 | -0.021 | -0.009 | 36.997 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | GLY | 0 | 0.024 | 0.010 | 37.123 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | SER | 0 | 0.016 | 0.006 | 38.123 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | SER | 0 | 0.034 | 0.008 | 39.705 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | VAL | 0 | -0.029 | -0.010 | 42.890 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | ALA | 0 | 0.000 | 0.006 | 42.274 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | THR | 0 | -0.012 | -0.002 | 43.317 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | LEU | 0 | -0.011 | -0.007 | 45.832 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | PRO | 0 | -0.023 | 0.008 | 49.574 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | VAL | 0 | -0.028 | -0.011 | 51.991 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | LYS | 1 | 0.950 | 0.959 | 55.390 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | THR | 0 | -0.076 | -0.072 | 58.726 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 202 | GLU | -1 | -0.796 | -0.908 | 59.567 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 203 | THR | 0 | -0.030 | -0.023 | 60.159 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 204 | GLU | -1 | -0.817 | -0.875 | 57.006 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 205 | PHE | 0 | 0.042 | 0.025 | 54.094 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 206 | THR | 0 | 0.038 | 0.018 | 55.376 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 207 | LYS | 1 | 0.871 | 0.928 | 56.152 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 208 | ALA | 0 | 0.035 | 0.020 | 51.986 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 209 | VAL | 0 | 0.019 | 0.012 | 51.346 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 210 | LYS | 1 | 0.920 | 0.959 | 51.425 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 211 | GLU | -1 | -0.820 | -0.870 | 49.283 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 212 | VAL | 0 | 0.051 | 0.026 | 45.824 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 213 | PHE | 0 | -0.008 | -0.002 | 46.564 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 214 | ARG | 1 | 0.731 | 0.856 | 47.936 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 215 | TYR | 0 | -0.117 | -0.089 | 43.066 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 216 | ASP | -1 | -0.739 | -0.866 | 41.551 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 217 | ASP | -1 | -0.964 | -0.974 | 43.027 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 218 | ARG | 1 | 0.716 | 0.802 | 40.693 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 219 | LEU | 0 | 0.001 | 0.012 | 44.565 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 220 | MET | 0 | -0.031 | -0.012 | 43.449 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 221 | VAL | 0 | -0.034 | -0.014 | 47.346 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 222 | GLU | -1 | -0.777 | -0.880 | 44.969 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 223 | PRO | 0 | 0.020 | 0.027 | 49.826 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 224 | ARG | 1 | 0.821 | 0.872 | 50.547 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 225 | ILE | 0 | -0.024 | -0.001 | 49.126 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 226 | ARG | 1 | 0.924 | 0.960 | 50.444 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 227 | GLY | 0 | 0.018 | -0.024 | 49.328 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 228 | ARG | 1 | 0.780 | 0.900 | 45.397 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 229 | GLU | -1 | -0.865 | -0.930 | 41.941 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 230 | ILE | 0 | -0.048 | -0.022 | 39.908 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 231 | GLU | -1 | -0.780 | -0.903 | 35.186 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 232 | CYS | 0 | -0.021 | -0.018 | 34.769 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 233 | ALA | 0 | 0.017 | 0.024 | 29.166 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 234 | VAL | 0 | 0.016 | 0.001 | 29.059 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 235 | LEU | 0 | -0.004 | 0.020 | 22.242 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 236 | GLY | 0 | 0.015 | -0.006 | 23.845 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 237 | ASN | 0 | 0.004 | -0.009 | 20.201 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 238 | GLY | 0 | 0.034 | 0.013 | 24.572 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 239 | ALA | 0 | -0.037 | -0.019 | 26.432 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 240 | PRO | 0 | -0.041 | -0.006 | 27.653 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 241 | LYS | 1 | 0.916 | 0.959 | 24.294 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 242 | ALA | 0 | 0.034 | 0.007 | 29.683 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 243 | SER | 0 | -0.014 | -0.002 | 30.828 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 244 | LEU | 0 | -0.019 | -0.015 | 32.370 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 245 | PRO | 0 | -0.020 | -0.010 | 35.058 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 246 | GLY | 0 | 0.031 | 0.012 | 36.872 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 247 | GLU | -1 | -0.879 | -0.939 | 37.754 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 248 | ILE | 0 | -0.009 | -0.007 | 37.815 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 249 | ILE | 0 | -0.034 | -0.020 | 40.744 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 250 | PRO | 0 | 0.040 | 0.024 | 43.700 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 251 | HIS | 0 | -0.007 | -0.005 | 42.988 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 267 | ALA | 0 | 0.021 | 0.005 | 39.983 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 268 | THR | 0 | -0.059 | -0.020 | 40.527 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 269 | THR | 0 | 0.034 | 0.006 | 36.641 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 270 | THR | 0 | -0.023 | -0.009 | 38.452 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 271 | THR | 0 | 0.032 | 0.013 | 33.863 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 272 | SER | 0 | -0.051 | -0.012 | 37.178 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 273 | VAL | 0 | 0.024 | 0.017 | 40.413 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 274 | ASP | -1 | -0.861 | -0.923 | 42.963 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 275 | LEU | 0 | -0.007 | 0.006 | 42.561 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 276 | SER | 0 | 0.037 | 0.012 | 45.701 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 277 | GLU | -1 | -0.862 | -0.936 | 44.832 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 278 | SER | 0 | -0.022 | -0.016 | 44.459 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 279 | VAL | 0 | 0.023 | 0.008 | 44.633 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 280 | THR | 0 | 0.003 | 0.004 | 40.216 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 281 | LYS | 1 | 0.920 | 0.948 | 38.601 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 282 | GLN | 0 | -0.045 | -0.012 | 40.632 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 283 | ILE | 0 | 0.015 | 0.008 | 38.467 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 284 | GLN | 0 | 0.028 | 0.005 | 35.409 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 285 | GLN | 0 | -0.071 | -0.042 | 36.244 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 286 | ILE | 0 | 0.011 | -0.005 | 37.599 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 287 | ALA | 0 | 0.017 | 0.022 | 34.612 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 288 | ILE | 0 | 0.026 | 0.003 | 32.249 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 289 | ASP | -1 | -0.821 | -0.899 | 33.695 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 290 | ALA | 0 | 0.021 | -0.005 | 35.993 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 291 | PHE | 0 | 0.003 | 0.007 | 26.249 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 292 | LYS | 1 | 0.873 | 0.921 | 31.576 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 293 | MET | 0 | -0.102 | 0.000 | 32.654 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 294 | VAL | 0 | 0.014 | 0.011 | 31.930 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 295 | HIS | 1 | 0.788 | 0.902 | 30.269 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 296 | CYS | 0 | 0.038 | 0.051 | 28.298 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 297 | SER | 0 | -0.043 | -0.041 | 23.028 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 298 | GLY | 0 | 0.035 | 0.031 | 22.199 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 299 | MET | 0 | -0.028 | -0.022 | 22.889 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 300 | ALA | 0 | 0.033 | 0.013 | 25.591 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 301 | ARG | 1 | 0.737 | 0.851 | 29.107 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 302 | VAL | 0 | -0.033 | 0.002 | 31.672 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 303 | ASP | -1 | -0.732 | -0.826 | 35.042 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 304 | PHE | 0 | 0.018 | -0.026 | 37.357 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 305 | PHE | 0 | 0.018 | 0.013 | 41.363 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 306 | VAL | 0 | -0.011 | -0.007 | 44.146 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 307 | THR | 0 | -0.005 | -0.005 | 46.777 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 308 | PRO | 0 | 0.047 | 0.005 | 50.486 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 309 | ASN | 0 | -0.067 | -0.028 | 53.178 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 310 | ASN | 0 | -0.022 | -0.015 | 49.860 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 311 | LYS | 1 | 0.937 | 0.988 | 48.163 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 312 | VAL | 0 | 0.025 | 0.013 | 42.889 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 313 | LEU | 0 | -0.068 | -0.035 | 45.008 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 314 | VAL | 0 | 0.042 | 0.032 | 38.835 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 315 | ASN | 0 | -0.006 | -0.028 | 40.851 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 316 | GLU | -1 | -0.805 | -0.898 | 36.267 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 317 | ILE | 0 | -0.014 | -0.005 | 32.224 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 318 | ASN | 0 | 0.007 | -0.005 | 31.750 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 319 | THR | 0 | 0.044 | 0.005 | 27.525 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 320 | ILE | 0 | -0.048 | -0.017 | 23.635 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 321 | PRO | 0 | -0.001 | 0.020 | 26.656 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 322 | GLY | 0 | 0.026 | 0.018 | 27.211 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 323 | PHE | 0 | 0.064 | -0.026 | 22.534 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 324 | THR | 0 | 0.019 | 0.026 | 25.010 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 325 | ASN | 0 | 0.042 | 0.015 | 26.843 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 326 | ILE | 0 | -0.001 | -0.001 | 27.854 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 327 | SER | 0 | -0.050 | -0.029 | 28.686 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 328 | MET | 0 | 0.013 | 0.009 | 30.321 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 329 | TYR | 0 | -0.007 | -0.008 | 24.752 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 330 | PRO | 0 | 0.029 | 0.015 | 25.296 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 331 | LYS | 1 | 0.936 | 0.989 | 27.206 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 332 | MET | 0 | -0.023 | -0.005 | 30.482 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 333 | TRP | 0 | 0.017 | 0.016 | 26.761 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 334 | GLU | -1 | -0.862 | -0.916 | 26.007 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 335 | ALA | 0 | -0.065 | -0.032 | 28.991 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 336 | SER | 0 | -0.061 | -0.046 | 30.489 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 337 | GLY | 0 | -0.021 | -0.002 | 29.919 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 338 | LEU | 0 | -0.070 | -0.032 | 22.955 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 339 | PRO | 0 | 0.020 | 0.012 | 23.405 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 340 | CYS | 0 | 0.015 | 0.001 | 22.737 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 341 | PRO | 0 | 0.053 | 0.026 | 18.444 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 342 | ASN | 0 | 0.006 | 0.002 | 18.124 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 343 | LEU | 0 | -0.028 | 0.001 | 19.650 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 344 | LEU | 0 | -0.001 | -0.007 | 17.018 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 345 | ASP | -1 | -0.759 | -0.846 | 14.672 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 346 | GLN | 0 | 0.045 | 0.029 | 15.898 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 347 | LEU | 0 | -0.056 | -0.025 | 18.310 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 348 | ILE | 0 | 0.031 | 0.006 | 11.799 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 349 | GLU | -1 | -0.917 | -0.963 | 14.101 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 350 | LEU | 0 | -0.021 | -0.006 | 15.118 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 351 | ALA | 0 | -0.012 | 0.008 | 15.459 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 352 | ILE | 0 | 0.022 | 0.003 | 10.077 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 353 | ASP | -1 | -0.892 | -0.943 | 14.142 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 354 | ARG | 1 | 0.764 | 0.890 | 16.811 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 355 | HIS | 0 | 0.049 | 0.025 | 14.216 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 356 | GLN | 0 | 0.032 | 0.014 | 13.397 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 357 | GLU | -1 | -0.894 | -0.946 | 16.663 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 358 | GLN | 0 | -0.032 | -0.029 | 20.221 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 359 | GLN | 0 | -0.005 | -0.014 | 16.532 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 360 | LYS | 1 | 0.822 | 0.917 | 18.559 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 361 | LEU | 0 | -0.011 | 0.008 | 21.443 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 362 | ILE | 0 | 0.042 | 0.024 | 21.858 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 363 | ARG | 1 | 0.815 | 0.886 | 21.753 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 364 | CYS | 0 | -0.064 | -0.046 | 23.858 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 365 | TYR | 0 | -0.009 | -0.006 | 26.498 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 366 | GLU | -1 | -0.816 | -0.894 | 24.806 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 367 | VAL | 0 | -0.030 | -0.017 | 26.378 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 368 | LYS | 1 | 0.922 | 0.954 | 29.089 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 369 | ALA | 0 | -0.028 | -0.019 | 31.622 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 370 | ARG | 0 | 0.002 | 0.041 | 26.672 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 371 | SER | 0 | -0.065 | -0.020 | 33.100 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |