![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 9MG12
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 | 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 | 355 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5565013.41283 |
---|---|
FMO2-HF: Nuclear repulsion | 5426585.456636 |
FMO2-HF: Total energy | -138427.956194 |
FMO2-MP2: Total energy | -138829.047707 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039783/ligand_interaction/ligand_F039783.png)
Ligand Interaction
![ligand interaction](./Kdata/F039783/ligand_interaction/ligand_interaction_F039783.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. |
-5.724 | -1.045 | 0.536 | -2.473 | -2.74 | -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 | 0.830 | 0.924 | 2.663 | -0.564 | 2.521 | 0.107 | -1.641 | -1.550 | 0.004 |
4 | A | 5 | LEU | 0 | 0.014 | 0.019 | 2.806 | -1.983 | -0.616 | 0.430 | -0.802 | -0.994 | -0.009 |
5 | A | 6 | HIS | 0 | -0.013 | -0.030 | 4.053 | -0.269 | -0.088 | 0.000 | -0.028 | -0.153 | 0.000 |
6 | A | 7 | ILE | 0 | 0.015 | 0.023 | 6.821 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | SER | 0 | 0.024 | 0.017 | 10.484 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | VAL | 0 | 0.007 | 0.002 | 13.390 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | LEU | 0 | -0.007 | 0.008 | 16.714 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | CYS | 0 | -0.028 | -0.009 | 19.756 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | GLY | 0 | 0.047 | 0.014 | 22.978 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | GLY | 0 | 0.024 | -0.009 | 26.428 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | GLN | 0 | -0.052 | -0.021 | 27.906 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | SER | 0 | 0.042 | 0.000 | 30.671 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | THR | 0 | -0.012 | -0.004 | 32.646 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | GLU | -1 | -0.926 | -0.969 | 31.371 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | HIS | 0 | -0.051 | -0.022 | 28.513 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | GLU | -1 | -0.877 | -0.969 | 28.814 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | ILE | 0 | -0.013 | -0.001 | 29.464 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | SER | 0 | -0.014 | -0.013 | 25.134 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | ILE | 0 | 0.030 | 0.012 | 24.778 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | GLN | 0 | -0.016 | -0.018 | 24.680 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | SER | 0 | -0.029 | -0.042 | 24.693 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | ALA | 0 | 0.039 | 0.020 | 20.722 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | LYS | 1 | 0.803 | 0.902 | 20.402 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | ASN | 0 | -0.039 | -0.027 | 21.481 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | ILE | 0 | 0.036 | 0.019 | 17.441 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | VAL | 0 | -0.029 | -0.023 | 16.454 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | ASN | 0 | -0.057 | -0.034 | 17.083 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | THR | 0 | -0.047 | -0.022 | 19.234 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | LEU | 0 | -0.040 | -0.022 | 13.500 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | ASP | -1 | -0.826 | -0.911 | 13.513 | -0.586 | -0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | ALA | 0 | 0.057 | 0.018 | 12.118 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | ALA | 0 | -0.068 | -0.027 | 10.868 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | LYS | 1 | 0.926 | 0.967 | 8.998 | 0.527 | 0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | TYR | 0 | -0.050 | -0.059 | 7.538 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | LEU | 0 | -0.054 | -0.013 | 4.702 | 0.080 | 0.126 | -0.001 | -0.002 | -0.043 | 0.000 |
38 | A | 39 | ILE | 0 | 0.018 | 0.004 | 8.068 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | SER | 0 | -0.032 | -0.012 | 10.917 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | VAL | 0 | -0.007 | -0.002 | 13.116 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | ILE | 0 | 0.005 | -0.001 | 15.713 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | PHE | 0 | -0.011 | -0.021 | 18.685 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | ILE | 0 | 0.019 | 0.022 | 22.345 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | ASP | -1 | -0.724 | -0.856 | 25.080 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | HIS | 0 | 0.073 | 0.009 | 28.340 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | VAL | 0 | -0.111 | -0.053 | 31.300 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | GLY | 0 | 0.028 | 0.021 | 28.685 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | ARG | 1 | 0.824 | 0.911 | 27.232 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | TRP | 0 | 0.021 | 0.014 | 19.447 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | TYR | 0 | -0.030 | -0.025 | 21.734 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | LEU | 0 | -0.002 | 0.008 | 13.871 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | ILE | 0 | -0.015 | -0.016 | 17.481 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | ASP | -1 | -0.874 | -0.943 | 12.672 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | GLN | 0 | -0.030 | -0.004 | 13.469 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | PRO | 0 | 0.047 | 0.028 | 13.516 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | GLU | -1 | -0.798 | -0.924 | 16.483 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | MET | 0 | -0.015 | -0.007 | 19.073 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | PHE | 0 | 0.009 | 0.006 | 19.302 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | LEU | 0 | -0.029 | -0.012 | 19.317 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | ALA | 0 | -0.046 | -0.008 | 22.486 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | HIS | 0 | -0.028 | -0.005 | 24.391 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | SER | 0 | 0.016 | 0.014 | 25.410 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | PRO | 0 | 0.101 | 0.030 | 23.865 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | ASP | -1 | -0.904 | -0.955 | 25.416 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | HIS | 0 | -0.008 | -0.004 | 27.278 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | LEU | 0 | 0.002 | 0.008 | 21.895 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | VAL | 0 | -0.021 | -0.005 | 25.292 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | LYS | 1 | 0.872 | 0.938 | 26.574 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | GLU | -1 | -0.971 | -0.984 | 26.698 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | GLY | 0 | -0.005 | 0.013 | 25.996 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | SER | 0 | -0.069 | -0.031 | 21.578 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | ALA | 0 | -0.018 | -0.009 | 20.629 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | ARG | 1 | 0.899 | 0.941 | 16.409 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | PRO | 0 | 0.020 | 0.020 | 20.774 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | ILE | 0 | -0.049 | -0.016 | 17.670 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | THR | 0 | -0.002 | 0.000 | 20.288 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | ILE | 0 | 0.018 | 0.005 | 18.533 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | ALA | 0 | -0.051 | -0.024 | 16.311 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | PHE | 0 | 0.039 | 0.006 | 17.505 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | GLY | 0 | -0.020 | -0.005 | 18.721 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | ASP | -1 | -0.877 | -0.920 | 12.669 | 0.698 | 0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | ALA | 0 | 0.030 | 0.009 | 13.211 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | ALA | 0 | 0.001 | 0.010 | 8.136 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | LYS | 1 | 0.866 | 0.919 | 7.809 | -1.534 | -1.534 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | PRO | 0 | 0.088 | 0.069 | 11.166 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | TRP | 0 | 0.034 | 0.014 | 13.143 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | GLN | 0 | 0.038 | 0.009 | 14.728 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | SER | 0 | -0.008 | -0.007 | 17.331 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | LEU | 0 | -0.004 | -0.012 | 19.138 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | ASN | 0 | -0.044 | -0.032 | 22.907 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | GLY | 0 | 0.002 | 0.002 | 23.822 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | ASP | -1 | -0.906 | -0.936 | 19.934 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | GLY | 0 | -0.014 | -0.001 | 19.511 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | ARG | 1 | 0.897 | 0.952 | 10.281 | -0.739 | -0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | ARG | 1 | 0.863 | 0.913 | 13.178 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | TYR | 0 | -0.049 | -0.040 | 10.719 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | SER | 0 | 0.021 | -0.001 | 5.966 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | ALA | 0 | -0.041 | -0.016 | 8.603 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | ASP | -1 | -0.818 | -0.884 | 5.352 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | CYS | 0 | -0.042 | -0.022 | 8.680 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | VAL | 0 | -0.020 | 0.001 | 11.972 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | PHE | 0 | 0.053 | 0.003 | 14.945 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | PRO | 0 | 0.002 | 0.005 | 17.317 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | MET | 0 | -0.025 | -0.002 | 20.618 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | VAL | 0 | 0.005 | 0.044 | 22.716 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | HIS | 0 | 0.012 | 0.020 | 25.580 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | GLY | 0 | 0.077 | 0.044 | 28.813 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | THR | 0 | 0.004 | -0.009 | 30.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | GLN | 0 | -0.016 | -0.011 | 28.510 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | GLY | 0 | -0.037 | -0.037 | 26.099 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | GLU | -1 | -0.775 | -0.879 | 26.220 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | ASP | -1 | -0.765 | -0.884 | 28.756 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | GLY | 0 | -0.020 | -0.014 | 27.672 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | ALA | 0 | -0.016 | 0.010 | 27.399 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | LEU | 0 | -0.011 | -0.014 | 22.279 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | GLN | 0 | -0.018 | -0.020 | 22.643 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | GLY | 0 | 0.039 | 0.013 | 22.962 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | LEU | 0 | -0.043 | -0.013 | 21.350 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | LEU | 0 | -0.004 | -0.019 | 17.674 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | GLU | -1 | -0.835 | -0.894 | 19.057 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | LEU | 0 | -0.056 | -0.014 | 21.010 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | LEU | 0 | -0.091 | -0.040 | 17.111 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | ASN | 0 | -0.073 | -0.024 | 16.721 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | LEU | 0 | 0.016 | 0.005 | 12.885 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | PRO | 0 | 0.007 | 0.004 | 11.868 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | TYR | 0 | -0.064 | -0.072 | 14.874 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | VAL | 0 | -0.030 | -0.023 | 16.558 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | GLY | 0 | -0.040 | -0.009 | 18.903 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | ALA | 0 | 0.026 | 0.011 | 22.567 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | ASN | 0 | 0.076 | 0.037 | 24.154 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | VAL | 0 | 0.056 | 0.039 | 25.085 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | GLN | 0 | -0.008 | -0.011 | 27.449 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | SER | 0 | -0.012 | 0.001 | 28.244 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | SER | 0 | -0.012 | -0.026 | 26.970 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | ALA | 0 | 0.034 | 0.026 | 29.648 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | VAL | 0 | -0.039 | -0.034 | 32.714 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | CYS | 0 | -0.083 | -0.028 | 31.983 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | MET | 0 | -0.005 | 0.036 | 32.725 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | GLU | -1 | -0.857 | -0.912 | 34.519 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | LYS | 1 | 0.982 | 0.987 | 38.047 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | ASP | -1 | -0.740 | -0.852 | 39.776 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | LEU | 0 | -0.012 | 0.015 | 37.350 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | THR | 0 | 0.022 | -0.026 | 36.425 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | LYS | 1 | 0.787 | 0.884 | 38.679 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | THR | 0 | -0.052 | -0.019 | 42.059 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | VAL | 0 | -0.023 | -0.012 | 37.243 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | LEU | 0 | 0.008 | -0.002 | 37.358 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | ARG | 1 | 0.914 | 0.964 | 40.857 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | ALA | 0 | -0.051 | -0.016 | 42.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | GLY | 0 | 0.000 | -0.018 | 41.583 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | GLY | 0 | -0.038 | -0.021 | 42.655 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | ILE | 0 | -0.020 | -0.007 | 38.938 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | PRO | 0 | -0.063 | -0.033 | 43.163 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | VAL | 0 | 0.024 | 0.018 | 42.484 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | VAL | 0 | -0.029 | -0.010 | 44.993 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | ASP | -1 | -0.817 | -0.896 | 46.574 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | TRP | 0 | 0.017 | -0.009 | 45.896 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | HIS | 0 | -0.023 | -0.015 | 48.846 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | THR | 0 | -0.003 | -0.016 | 45.863 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | LEU | 0 | -0.059 | -0.020 | 48.738 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | SER | 0 | 0.033 | 0.001 | 48.406 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | PRO | 0 | -0.020 | -0.009 | 48.578 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | ARG | 1 | 0.897 | 0.937 | 49.969 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | ASP | -1 | -0.850 | -0.892 | 52.235 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | ALA | 0 | -0.015 | -0.005 | 55.237 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | THR | 0 | 0.008 | -0.002 | 55.617 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | GLU | -1 | -0.843 | -0.937 | 58.054 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | GLY | 0 | -0.037 | -0.017 | 61.258 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | VAL | 0 | -0.049 | -0.029 | 55.390 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | TYR | 0 | 0.067 | 0.039 | 57.715 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | GLN | 0 | 0.002 | -0.002 | 59.125 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | ARG | 1 | 0.986 | 1.003 | 57.788 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | LEU | 0 | -0.037 | -0.018 | 53.996 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | LEU | 0 | -0.010 | -0.007 | 57.708 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | ASP | -1 | -0.905 | -0.943 | 59.976 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | ARG | 1 | 0.829 | 0.935 | 53.194 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | TRP | 0 | -0.081 | -0.055 | 51.933 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | GLY | 0 | 0.005 | -0.014 | 57.432 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | THR | 0 | -0.083 | -0.029 | 55.851 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | SER | 0 | -0.036 | -0.027 | 57.915 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | GLU | -1 | -0.921 | -0.976 | 53.908 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | LEU | 0 | 0.006 | 0.021 | 53.254 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | PHE | 0 | 0.003 | -0.006 | 48.202 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | VAL | 0 | -0.015 | -0.010 | 49.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | LYS | 1 | 0.920 | 0.970 | 43.573 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | ALA | 0 | 0.054 | 0.028 | 42.128 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | VAL | 0 | -0.046 | -0.027 | 40.716 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | SER | 0 | -0.033 | -0.009 | 37.078 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | LEU | 0 | -0.016 | -0.005 | 37.016 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | GLY | 0 | 0.032 | 0.011 | 37.129 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | SER | 0 | 0.020 | 0.009 | 38.130 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | SER | 0 | 0.027 | 0.004 | 39.710 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | VAL | 0 | -0.013 | 0.000 | 42.889 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | ALA | 0 | -0.002 | 0.003 | 42.334 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | THR | 0 | -0.021 | -0.007 | 43.208 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | LEU | 0 | -0.015 | -0.004 | 45.839 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | PRO | 0 | -0.014 | 0.011 | 49.580 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | VAL | 0 | -0.013 | 0.002 | 51.994 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | LYS | 1 | 0.982 | 0.977 | 55.395 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | THR | 0 | -0.040 | -0.025 | 58.729 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 202 | GLU | -1 | -0.792 | -0.909 | 59.576 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 203 | THR | 0 | -0.043 | -0.026 | 60.172 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 204 | GLU | -1 | -0.888 | -0.948 | 57.006 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 205 | PHE | 0 | 0.034 | 0.022 | 54.159 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 206 | THR | 0 | 0.028 | 0.012 | 55.390 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 207 | LYS | 1 | 0.891 | 0.933 | 56.169 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 208 | ALA | 0 | 0.049 | 0.024 | 51.964 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 209 | VAL | 0 | 0.017 | 0.013 | 51.361 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 210 | LYS | 1 | 0.903 | 0.952 | 51.445 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 211 | GLU | -1 | -0.885 | -0.930 | 49.062 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 212 | VAL | 0 | 0.046 | 0.026 | 45.792 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 213 | PHE | 0 | -0.020 | -0.007 | 46.584 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 214 | ARG | 1 | 0.813 | 0.918 | 47.959 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 215 | TYR | 0 | -0.124 | -0.091 | 43.068 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 216 | ASP | -1 | -0.718 | -0.849 | 41.266 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 217 | ASP | -1 | -0.955 | -0.971 | 42.851 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 218 | ARG | 1 | 0.728 | 0.818 | 40.661 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 219 | LEU | 0 | 0.009 | 0.012 | 44.589 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 220 | MET | 0 | -0.028 | -0.007 | 43.496 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 221 | VAL | 0 | -0.039 | -0.018 | 47.363 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 222 | GLU | -1 | -0.790 | -0.904 | 44.982 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 223 | PRO | 0 | 0.003 | 0.019 | 49.835 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 224 | ARG | 1 | 0.888 | 0.937 | 50.550 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 225 | ILE | 0 | -0.007 | 0.008 | 49.095 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 226 | ARG | 1 | 0.919 | 0.958 | 50.438 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 227 | GLY | 0 | 0.013 | -0.030 | 49.317 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 228 | ARG | 1 | 0.836 | 0.949 | 45.543 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 229 | GLU | -1 | -0.860 | -0.924 | 41.974 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 230 | ILE | 0 | -0.054 | -0.021 | 40.031 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 231 | GLU | -1 | -0.852 | -0.940 | 35.474 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 232 | CYS | 0 | -0.026 | -0.019 | 34.753 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 233 | ALA | 0 | 0.016 | 0.022 | 29.119 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 234 | VAL | 0 | 0.013 | 0.003 | 28.863 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 235 | LEU | 0 | -0.007 | 0.018 | 22.191 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 236 | GLY | 0 | 0.005 | -0.008 | 23.816 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 237 | ASN | 0 | 0.008 | -0.004 | 20.178 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 238 | GLY | 0 | 0.033 | 0.010 | 24.553 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 239 | ALA | 0 | -0.056 | -0.030 | 26.410 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 240 | PRO | 0 | -0.036 | -0.009 | 27.625 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 241 | LYS | 1 | 0.930 | 0.970 | 24.766 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 242 | ALA | 0 | 0.040 | 0.009 | 29.648 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 243 | SER | 0 | -0.011 | 0.004 | 30.785 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 244 | LEU | 0 | -0.029 | -0.021 | 32.347 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 245 | PRO | 0 | -0.013 | -0.006 | 35.033 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 246 | GLY | 0 | 0.022 | 0.003 | 36.840 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 247 | GLU | -1 | -0.888 | -0.950 | 37.730 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 248 | ILE | 0 | 0.008 | 0.003 | 37.997 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 249 | ILE | 0 | -0.035 | -0.022 | 40.724 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 250 | PRO | 0 | 0.045 | 0.022 | 43.458 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 251 | HIS | 0 | -0.021 | -0.023 | 43.373 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 267 | ALA | 0 | 0.025 | 0.012 | 39.991 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 268 | THR | 0 | -0.061 | -0.015 | 40.504 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 269 | THR | 0 | 0.020 | 0.007 | 36.717 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 270 | THR | 0 | -0.025 | -0.013 | 38.401 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 271 | THR | 0 | 0.024 | 0.010 | 33.853 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 272 | SER | 0 | -0.039 | -0.008 | 37.147 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 273 | VAL | 0 | 0.019 | 0.013 | 40.385 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 274 | ASP | -1 | -0.921 | -0.980 | 42.934 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 275 | LEU | 0 | -0.014 | 0.012 | 42.235 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 276 | SER | 0 | 0.031 | 0.014 | 45.673 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 277 | GLU | -1 | -0.852 | -0.939 | 44.650 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 278 | SER | 0 | -0.034 | -0.020 | 44.418 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 279 | VAL | 0 | 0.033 | 0.011 | 44.560 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 280 | THR | 0 | 0.003 | 0.010 | 40.030 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 281 | LYS | 1 | 0.958 | 0.972 | 39.313 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 282 | GLN | 0 | -0.045 | -0.014 | 40.596 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 283 | ILE | 0 | 0.016 | 0.010 | 38.308 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 284 | GLN | 0 | 0.003 | -0.017 | 35.563 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 285 | GLN | 0 | -0.070 | -0.032 | 36.211 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 286 | ILE | 0 | 0.019 | 0.004 | 37.571 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 287 | ALA | 0 | 0.011 | 0.017 | 34.546 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 288 | ILE | 0 | 0.012 | -0.002 | 32.170 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 289 | ASP | -1 | -0.881 | -0.950 | 33.671 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 290 | ALA | 0 | 0.004 | -0.014 | 35.954 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 291 | PHE | 0 | -0.002 | 0.002 | 26.277 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 292 | LYS | 1 | 0.945 | 0.960 | 31.409 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 293 | MET | 0 | -0.100 | 0.009 | 32.637 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 294 | VAL | 0 | 0.006 | 0.005 | 31.900 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 295 | HIS | 1 | 0.821 | 0.913 | 30.177 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 296 | CYS | 0 | 0.017 | 0.052 | 28.271 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 297 | SER | 0 | -0.043 | -0.043 | 22.982 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 298 | GLY | 0 | 0.037 | 0.030 | 22.167 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 299 | MET | 0 | -0.019 | -0.017 | 22.864 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 300 | ALA | 0 | 0.039 | 0.009 | 25.561 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 301 | ARG | 1 | 0.814 | 0.898 | 29.081 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 302 | VAL | 0 | -0.035 | 0.002 | 31.666 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 303 | ASP | -1 | -0.717 | -0.830 | 35.039 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 304 | PHE | 0 | 0.006 | -0.033 | 37.350 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 305 | PHE | 0 | 0.017 | 0.011 | 41.357 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 306 | VAL | 0 | -0.014 | -0.005 | 44.180 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 307 | THR | 0 | -0.007 | -0.001 | 46.766 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 308 | PRO | 0 | 0.039 | -0.004 | 50.476 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 309 | ASN | 0 | -0.059 | -0.026 | 53.163 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 310 | ASN | 0 | -0.010 | -0.006 | 49.839 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 311 | LYS | 1 | 0.931 | 0.977 | 48.372 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 312 | VAL | 0 | 0.029 | 0.014 | 42.835 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 313 | LEU | 0 | -0.074 | -0.038 | 44.978 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 314 | VAL | 0 | 0.045 | 0.035 | 38.886 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 315 | ASN | 0 | -0.020 | -0.041 | 40.837 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 316 | GLU | -1 | -0.889 | -0.951 | 36.131 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 317 | ILE | 0 | -0.027 | -0.009 | 32.160 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 318 | ASN | 0 | 0.030 | 0.018 | 31.682 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 319 | THR | 0 | 0.039 | -0.001 | 27.508 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 320 | ILE | 0 | -0.044 | -0.011 | 23.899 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 321 | PRO | 0 | 0.001 | 0.021 | 26.521 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 322 | GLY | 0 | 0.014 | 0.007 | 27.204 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 323 | PHE | 0 | 0.074 | -0.021 | 22.692 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 324 | THR | 0 | 0.009 | 0.028 | 24.987 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 325 | ASN | 0 | 0.051 | 0.015 | 26.754 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 326 | ILE | 0 | 0.012 | 0.007 | 27.821 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 327 | SER | 0 | -0.062 | -0.033 | 28.666 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 328 | MET | 0 | 0.040 | 0.020 | 30.296 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 329 | TYR | 0 | -0.025 | -0.018 | 24.862 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 330 | PRO | 0 | 0.032 | 0.015 | 25.343 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 331 | LYS | 1 | 0.956 | 1.001 | 27.179 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 332 | MET | 0 | -0.013 | 0.001 | 30.450 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 333 | TRP | 0 | 0.014 | 0.005 | 26.732 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 334 | GLU | -1 | -0.932 | -0.958 | 26.891 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 335 | ALA | 0 | -0.062 | -0.032 | 28.953 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 336 | SER | 0 | -0.058 | -0.028 | 30.509 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 337 | GLY | 0 | -0.021 | -0.003 | 29.878 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 338 | LEU | 0 | -0.073 | -0.031 | 22.981 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 339 | PRO | 0 | 0.020 | 0.014 | 23.323 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 340 | CYS | 0 | 0.059 | 0.026 | 21.379 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 341 | PRO | 0 | 0.044 | 0.022 | 18.506 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 342 | ASN | 0 | 0.034 | 0.014 | 18.085 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 343 | LEU | 0 | -0.030 | 0.000 | 19.618 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 344 | LEU | 0 | -0.009 | -0.015 | 17.003 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 345 | ASP | -1 | -0.812 | -0.881 | 14.619 | -0.550 | -0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 346 | GLN | 0 | 0.017 | 0.012 | 15.856 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 347 | LEU | 0 | -0.045 | -0.023 | 18.275 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 348 | ILE | 0 | 0.032 | 0.009 | 11.769 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 349 | GLU | -1 | -0.927 | -0.969 | 13.964 | -0.559 | -0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 350 | LEU | 0 | -0.027 | -0.002 | 15.088 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 351 | ALA | 0 | -0.003 | 0.012 | 15.449 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 352 | ILE | 0 | 0.024 | 0.004 | 10.116 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 353 | ASP | -1 | -0.913 | -0.954 | 14.132 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 354 | ARG | 1 | 0.831 | 0.929 | 16.803 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 355 | HIS | 0 | 0.039 | 0.018 | 14.191 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 356 | GLN | 0 | -0.024 | -0.014 | 13.657 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 357 | GLU | -1 | -0.933 | -0.967 | 16.675 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 358 | GLN | 0 | -0.019 | -0.028 | 20.232 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 359 | GLN | 0 | 0.031 | 0.018 | 16.409 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 360 | LYS | 1 | 0.918 | 0.960 | 17.435 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 361 | LEU | 0 | -0.007 | 0.012 | 21.468 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 362 | ILE | 0 | 0.040 | 0.028 | 21.548 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 363 | ARG | 1 | 0.835 | 0.917 | 21.823 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 364 | CYS | 0 | -0.052 | -0.042 | 23.893 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 365 | TYR | 0 | -0.011 | -0.004 | 26.531 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 366 | GLU | -1 | -0.854 | -0.914 | 24.872 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 367 | VAL | 0 | -0.030 | -0.019 | 26.442 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 368 | LYS | 1 | 0.915 | 0.949 | 29.130 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 369 | ALA | 0 | -0.032 | -0.021 | 31.661 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 370 | ARG | 0 | 0.020 | 0.032 | 26.699 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 371 | SER | 0 | -0.071 | -0.024 | 33.182 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |