![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 98L22
Calculation Name: 3K85-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3K85
Chain ID: A
UniProt ID: Q8AAJ0
Base Structure: X-ray
Registration Date: 2023-09-22
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 | 309 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -4391094.587624 |
---|---|
FMO2-HF: Nuclear repulsion | 4271269.346189 |
FMO2-HF: Total energy | -119825.241435 |
FMO2-MP2: Total energy | -120171.972904 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F034396/ligand_interaction/ligand_F034396.png)
Ligand Interaction
![ligand interaction](./Kdata/F034396/ligand_interaction/ligand_interaction_F034396.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:LEU)
Summations of interaction energy for
fragment #1(A:2:LEU)
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. |
-17.82 | -7.727 | 13.477 | -7.95 | -15.618 | -0.064 |
Interaction energy analysis for fragmet #1(A:2:LEU)
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 | ARG | 1 | 0.889 | 0.937 | 2.678 | -2.637 | 0.360 | 3.120 | -1.546 | -4.570 | -0.002 |
4 | A | 5 | SER | 0 | 0.026 | 0.000 | 5.022 | 0.075 | 0.110 | -0.001 | -0.006 | -0.027 | 0.000 |
5 | A | 6 | LYS | 1 | 0.860 | 0.942 | 8.789 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 7 | ALA | 0 | 0.020 | 0.010 | 11.859 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | PRO | 0 | 0.008 | 0.025 | 15.525 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | LEU | 0 | 0.011 | 0.015 | 18.707 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | ARG | 1 | 0.739 | 0.822 | 21.610 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | LEU | 0 | 0.034 | 0.023 | 25.140 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | GLY | 0 | 0.039 | 0.016 | 28.807 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | LEU | 0 | -0.031 | -0.018 | 31.399 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | ALA | 0 | 0.021 | 0.009 | 33.840 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | GLY | 0 | 0.053 | 0.039 | 35.307 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | GLY | 0 | -0.026 | -0.018 | 34.253 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | GLY | 0 | 0.010 | 0.007 | 34.820 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | SER | 0 | -0.018 | -0.026 | 36.450 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | ASP | -1 | -0.725 | -0.881 | 31.775 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | VAL | 0 | -0.048 | -0.017 | 34.118 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | SER | 0 | -0.019 | -0.015 | 35.321 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | PRO | 0 | -0.004 | -0.015 | 37.217 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | TYR | 0 | -0.039 | -0.048 | 39.952 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | SER | 0 | 0.040 | -0.017 | 36.765 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | ASP | -1 | -0.746 | -0.813 | 37.098 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | ILE | 0 | -0.003 | 0.009 | 39.884 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | TYR | 0 | 0.007 | -0.005 | 42.691 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | GLY | 0 | 0.009 | 0.027 | 40.080 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | GLY | 0 | -0.016 | -0.023 | 37.573 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | LEU | 0 | -0.060 | -0.026 | 36.978 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | ILE | 0 | -0.040 | -0.020 | 31.924 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | LEU | 0 | -0.002 | 0.001 | 33.266 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | ASN | 0 | -0.082 | -0.057 | 28.453 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | ALA | 0 | 0.064 | 0.036 | 27.471 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | THR | 0 | -0.003 | 0.012 | 22.060 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | ILE | 0 | -0.026 | -0.019 | 22.831 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | ASN | 0 | 0.032 | 0.008 | 20.284 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | LEU | 0 | -0.003 | 0.008 | 19.398 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | TYR | 0 | 0.008 | -0.013 | 15.267 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | ALA | 0 | -0.007 | 0.016 | 14.491 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | TYR | 0 | -0.012 | -0.044 | 9.810 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | CYS | 0 | -0.037 | -0.022 | 8.470 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | THR | 0 | 0.013 | 0.011 | 3.086 | -1.122 | -0.167 | 0.116 | -0.412 | -0.659 | -0.004 |
43 | A | 44 | ILE | 0 | 0.004 | 0.007 | 4.028 | -0.013 | 0.326 | -0.001 | -0.062 | -0.277 | 0.000 |
44 | A | 45 | GLU | -1 | -0.852 | -0.920 | 2.297 | -5.990 | -3.008 | 4.113 | -3.016 | -4.078 | -0.027 |
45 | A | 46 | GLU | -1 | -0.875 | -0.934 | 3.311 | 0.983 | 0.585 | 0.073 | 0.533 | -0.207 | 0.000 |
46 | A | 47 | THR | 0 | -0.051 | -0.021 | 5.644 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | ASN | 0 | 0.002 | -0.010 | 8.550 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | SER | 0 | -0.013 | 0.001 | 11.933 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | GLY | 0 | 0.028 | 0.021 | 13.866 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | ARG | 1 | 0.826 | 0.909 | 13.877 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | ILE | 0 | 0.050 | 0.048 | 11.871 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | GLU | -1 | -0.897 | -0.958 | 10.319 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | ILE | 0 | 0.025 | 0.005 | 10.872 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | ASN | 0 | -0.001 | -0.018 | 10.166 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | ALA | 0 | 0.042 | 0.024 | 12.151 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | TYR | 0 | 0.034 | 0.014 | 11.920 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | ASP | -1 | -0.882 | -0.956 | 15.224 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | ALA | 0 | -0.044 | -0.020 | 17.352 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | GLN | 0 | -0.052 | -0.024 | 19.201 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | CYS | 0 | -0.048 | -0.011 | 18.192 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | CYS | 0 | -0.034 | -0.027 | 14.447 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | LYS | 1 | 0.844 | 0.902 | 16.041 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | SER | 0 | -0.004 | 0.003 | 15.149 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | TYR | 0 | -0.002 | -0.019 | 16.429 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | LEU | 0 | 0.009 | -0.005 | 17.113 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | SER | 0 | -0.039 | -0.020 | 14.660 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | MET | 0 | 0.021 | 0.008 | 16.801 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | SER | 0 | 0.031 | 0.018 | 17.695 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | GLN | 0 | -0.080 | -0.046 | 19.532 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | LEU | 0 | -0.008 | -0.004 | 16.333 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | GLU | -1 | -0.784 | -0.884 | 20.898 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | ILE | 0 | 0.004 | -0.002 | 22.729 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | ASP | -1 | -0.807 | -0.884 | 22.607 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | GLY | 0 | -0.013 | 0.007 | 24.429 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | GLU | -1 | -0.795 | -0.873 | 21.229 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | ALA | 0 | 0.013 | -0.005 | 16.908 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | SER | 0 | 0.027 | 0.009 | 18.307 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | LEU | 0 | 0.031 | 0.023 | 17.857 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | ILE | 0 | 0.030 | 0.019 | 12.754 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | LYS | 1 | 0.764 | 0.872 | 15.653 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | GLY | 0 | 0.033 | 0.020 | 17.940 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | VAL | 0 | -0.015 | -0.011 | 14.947 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | TYR | 0 | -0.015 | -0.018 | 13.151 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | ASN | 0 | 0.005 | -0.011 | 15.637 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | ARG | 1 | 0.734 | 0.843 | 19.210 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | ILE | 0 | 0.013 | 0.005 | 13.730 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | ILE | 0 | -0.009 | 0.003 | 14.373 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | ARG | 1 | 0.831 | 0.911 | 17.680 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | ASP | -1 | -0.849 | -0.926 | 20.463 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | TYR | 0 | -0.017 | -0.013 | 17.425 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | ARG | 1 | 0.869 | 0.932 | 19.454 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | LEU | 0 | -0.001 | 0.023 | 14.141 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | GLU | -1 | -0.827 | -0.913 | 16.277 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | PRO | 0 | -0.031 | -0.013 | 16.059 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | LYS | 1 | 0.866 | 0.921 | 10.640 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | SER | 0 | -0.067 | -0.021 | 11.143 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | PHE | 0 | 0.027 | -0.005 | 7.211 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | LYS | 1 | 0.815 | 0.915 | 6.287 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | ILE | 0 | 0.024 | 0.003 | 6.324 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | THR | 0 | -0.019 | 0.005 | 7.454 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | THR | 0 | -0.047 | -0.039 | 8.519 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | TYR | 0 | 0.021 | 0.017 | 10.909 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | ASN | 0 | 0.046 | -0.001 | 13.897 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | ASP | -1 | -0.758 | -0.854 | 16.543 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | ALA | 0 | -0.017 | -0.003 | 18.759 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | PRO | 0 | 0.028 | 0.014 | 21.059 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | ALA | 0 | 0.012 | 0.012 | 23.379 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | GLY | 0 | 0.020 | 0.021 | 24.446 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | SER | 0 | 0.008 | -0.022 | 24.962 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | GLY | 0 | 0.032 | 0.029 | 27.593 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | LEU | 0 | -0.022 | -0.017 | 24.444 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | GLY | 0 | 0.073 | 0.044 | 24.358 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | THR | 0 | -0.057 | -0.031 | 20.532 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | SER | 0 | -0.015 | -0.026 | 20.072 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | SER | 0 | -0.013 | -0.046 | 20.248 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | THR | 0 | 0.000 | -0.011 | 17.584 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | MET | 0 | -0.037 | 0.004 | 14.064 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | VAL | 0 | -0.006 | -0.002 | 15.600 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | VAL | 0 | 0.009 | 0.004 | 16.606 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | CYS | 0 | -0.056 | 0.007 | 11.210 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | ILE | 0 | 0.016 | 0.010 | 11.774 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | LEU | 0 | 0.005 | 0.009 | 12.371 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | LYS | 1 | 0.860 | 0.923 | 12.182 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | ALA | 0 | -0.013 | 0.009 | 8.192 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | PHE | 0 | 0.021 | -0.016 | 8.639 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | ILE | 0 | -0.027 | -0.010 | 10.668 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | GLU | -1 | -0.880 | -0.936 | 7.319 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | TRP | 0 | -0.087 | -0.050 | 5.651 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | LEU | 0 | -0.021 | -0.025 | 7.170 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | SER | 0 | -0.030 | -0.013 | 10.328 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | LEU | 0 | -0.024 | 0.011 | 12.265 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | PRO | 0 | -0.013 | -0.003 | 15.087 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | LEU | 0 | -0.047 | -0.029 | 16.924 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | GLY | 0 | 0.084 | 0.055 | 18.319 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | ASP | -1 | -0.812 | -0.897 | 19.183 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | TYR | 0 | 0.043 | 0.030 | 21.359 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | GLU | -1 | -0.905 | -0.952 | 21.896 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | THR | 0 | -0.022 | -0.029 | 17.519 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | SER | 0 | -0.010 | -0.032 | 20.425 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | ARG | 1 | 0.845 | 0.912 | 22.951 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | LEU | 0 | 0.031 | 0.018 | 19.207 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | ALA | 0 | 0.031 | 0.005 | 20.260 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | TYR | 0 | 0.004 | 0.002 | 21.768 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | GLU | -1 | -0.807 | -0.880 | 24.802 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | ILE | 0 | 0.020 | 0.008 | 19.309 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | GLU | -1 | -0.732 | -0.824 | 23.055 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | ARG | 1 | 0.810 | 0.914 | 24.410 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | LYS | 1 | 0.818 | 0.908 | 27.277 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | ASP | -1 | -0.809 | -0.874 | 24.344 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | LEU | 0 | -0.039 | -0.013 | 21.504 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | GLY | 0 | -0.019 | -0.001 | 26.179 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | LEU | 0 | -0.014 | 0.011 | 24.946 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | SER | 0 | 0.011 | -0.002 | 29.046 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | GLY | 0 | 0.010 | -0.012 | 29.910 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | GLY | 0 | -0.030 | -0.004 | 30.978 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | LYS | 1 | 0.809 | 0.892 | 28.978 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | GLN | 0 | 0.031 | 0.006 | 27.910 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | ASP | -1 | -0.820 | -0.885 | 24.630 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | GLN | 0 | 0.014 | -0.009 | 22.326 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | TYR | 0 | 0.054 | 0.018 | 22.279 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | ALA | 0 | -0.045 | -0.015 | 23.861 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | ALA | 0 | 0.029 | 0.016 | 19.270 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | ALA | 0 | -0.014 | -0.017 | 18.844 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | PHE | 0 | -0.024 | -0.022 | 19.441 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | GLY | 0 | 0.034 | 0.026 | 21.431 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | GLY | 0 | 0.061 | 0.061 | 22.213 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | PHE | 0 | -0.051 | -0.032 | 25.164 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | ASN | 0 | -0.039 | -0.033 | 25.731 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | TYR | 0 | -0.012 | -0.025 | 29.768 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | MET | 0 | -0.029 | -0.001 | 27.006 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | GLU | -1 | -0.799 | -0.898 | 32.670 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | PHE | 0 | -0.004 | 0.000 | 29.548 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | LEU | 0 | 0.025 | 0.007 | 35.243 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | GLN | 0 | -0.019 | -0.024 | 38.152 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | ASN | 0 | -0.083 | -0.051 | 39.704 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | ASP | -1 | -0.929 | -0.958 | 33.993 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | LEU | 0 | 0.022 | 0.037 | 33.984 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | VAL | 0 | -0.022 | -0.019 | 29.815 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | ILE | 0 | -0.010 | 0.004 | 32.094 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | VAL | 0 | 0.003 | -0.002 | 27.255 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | ASN | 0 | -0.079 | -0.035 | 30.464 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | PRO | 0 | 0.068 | 0.027 | 27.177 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | LEU | 0 | -0.071 | -0.033 | 29.199 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | LYS | 1 | 1.000 | 0.986 | 29.519 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | MET | 0 | -0.024 | 0.003 | 30.514 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | LYS | 1 | 0.883 | 0.939 | 31.450 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | ARG | 1 | 0.884 | 0.906 | 29.570 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | TRP | 0 | 0.055 | 0.029 | 32.300 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | ILE | 0 | -0.019 | 0.002 | 35.052 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | VAL | 0 | -0.011 | 0.006 | 28.850 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | ASP | -1 | -0.744 | -0.848 | 31.866 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | GLU | -1 | -0.898 | -0.937 | 33.358 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | LEU | 0 | -0.036 | -0.008 | 32.710 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | GLU | -1 | -0.804 | -0.909 | 28.191 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | SER | 0 | -0.078 | -0.054 | 32.616 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | SER | 0 | 0.022 | 0.000 | 35.426 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | MET | 0 | -0.036 | -0.004 | 32.655 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | VAL | 0 | -0.018 | -0.004 | 33.584 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | LEU | 0 | -0.005 | 0.012 | 28.107 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | TYR | 0 | 0.040 | 0.009 | 32.068 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 202 | PHE | 0 | 0.022 | 0.014 | 26.541 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 203 | THR | 0 | -0.011 | -0.001 | 32.141 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 225 | GLN | 0 | 0.026 | -0.003 | 49.376 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 226 | THR | 0 | 0.001 | -0.003 | 49.922 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 227 | ALA | 0 | -0.007 | 0.002 | 45.336 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 228 | ILE | 0 | 0.013 | 0.016 | 45.342 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 229 | GLU | -1 | -0.799 | -0.907 | 46.412 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 230 | ALA | 0 | -0.011 | -0.012 | 46.121 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 231 | MET | 0 | -0.060 | -0.009 | 39.554 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 232 | HIS | 0 | 0.024 | 0.030 | 43.060 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 233 | LYS | 1 | 0.906 | 0.945 | 44.978 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 234 | ILE | 0 | -0.022 | 0.006 | 39.358 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 235 | LYS | 1 | 0.891 | 0.964 | 40.117 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 236 | GLN | 0 | -0.050 | -0.032 | 40.991 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 237 | SER | 0 | 0.005 | -0.019 | 40.575 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 238 | ALA | 0 | 0.018 | 0.021 | 37.237 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 239 | ILE | 0 | -0.044 | -0.024 | 38.684 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 240 | ASP | -1 | -0.817 | -0.901 | 41.145 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 241 | THR | 0 | 0.003 | -0.024 | 37.448 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 242 | LYS | 1 | 0.870 | 0.961 | 36.913 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 243 | LEU | 0 | -0.029 | -0.016 | 38.444 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 244 | ALA | 0 | 0.014 | 0.019 | 41.333 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 245 | LEU | 0 | 0.053 | 0.018 | 35.350 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 246 | LEU | 0 | 0.007 | 0.001 | 35.535 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 247 | LYS | 1 | 0.820 | 0.904 | 38.315 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 248 | GLY | 0 | 0.022 | 0.013 | 38.886 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 249 | ASP | -1 | -0.892 | -0.926 | 39.932 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 250 | VAL | 0 | 0.045 | -0.005 | 38.283 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 251 | GLY | 0 | 0.015 | 0.025 | 40.836 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 252 | GLU | -1 | -0.780 | -0.874 | 44.408 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 253 | PHE | 0 | -0.010 | -0.014 | 35.685 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 254 | ALA | 0 | 0.023 | 0.009 | 41.448 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 255 | ARG | 1 | 0.811 | 0.867 | 42.707 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 256 | ILE | 0 | -0.032 | -0.015 | 41.701 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 257 | LEU | 0 | -0.033 | -0.013 | 37.853 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 258 | GLY | 0 | 0.042 | 0.024 | 41.934 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 259 | GLU | -1 | -0.825 | -0.900 | 45.164 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 260 | GLY | 0 | 0.000 | 0.008 | 43.204 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 261 | TRP | 0 | 0.008 | -0.004 | 41.574 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 262 | GLU | -1 | -0.799 | -0.896 | 44.387 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 263 | ASN | 0 | -0.114 | -0.070 | 46.762 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 264 | LYS | 1 | 0.928 | 0.972 | 40.551 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 265 | LYS | 1 | 0.837 | 0.913 | 45.225 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 266 | LYS | 1 | 0.862 | 0.949 | 47.615 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 278 | GLU | -1 | -0.973 | -0.997 | 45.556 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 279 | ALA | 0 | 0.008 | 0.007 | 41.983 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 280 | PHE | 0 | -0.014 | -0.007 | 39.316 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 281 | ASP | -1 | -0.935 | -0.976 | 41.321 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 282 | VAL | 0 | 0.029 | 0.004 | 42.028 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 283 | ALA | 0 | 0.013 | 0.007 | 39.208 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 284 | THR | 0 | -0.024 | -0.024 | 41.253 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 285 | GLY | 0 | -0.005 | 0.016 | 43.186 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 286 | ALA | 0 | -0.034 | -0.010 | 42.286 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 287 | GLY | 0 | -0.028 | -0.019 | 43.757 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 288 | ALA | 0 | -0.012 | 0.002 | 41.728 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 289 | MET | 0 | -0.054 | -0.024 | 42.730 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 290 | ALA | 0 | -0.013 | -0.005 | 42.059 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 291 | GLY | 0 | 0.021 | 0.004 | 39.461 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 292 | LYS | 1 | 0.825 | 0.923 | 34.561 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 293 | VAL | 0 | 0.013 | 0.021 | 36.145 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 294 | SER | 0 | -0.004 | -0.014 | 31.922 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 295 | GLY | 0 | -0.022 | -0.005 | 31.709 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 296 | ALA | 0 | -0.005 | 0.012 | 31.074 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 297 | GLY | 0 | 0.092 | 0.037 | 31.709 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 298 | GLY | 0 | -0.044 | -0.028 | 33.923 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 299 | GLY | 0 | -0.016 | -0.035 | 36.012 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 300 | GLY | 0 | -0.010 | 0.000 | 33.420 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 301 | PHE | 0 | -0.011 | 0.014 | 28.824 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 302 | ILE | 0 | 0.004 | -0.009 | 32.904 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 303 | MET | 0 | -0.011 | 0.018 | 33.027 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 304 | PHE | 0 | 0.020 | -0.012 | 34.873 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 305 | VAL | 0 | 0.007 | -0.001 | 36.702 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 306 | VAL | 0 | -0.004 | -0.005 | 39.183 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 307 | GLU | -1 | -0.724 | -0.840 | 40.621 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 308 | PRO | 0 | 0.057 | 0.031 | 39.061 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 309 | THR | 0 | -0.067 | -0.039 | 40.311 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 310 | ARG | 1 | 0.813 | 0.870 | 42.513 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 311 | LYS | 1 | 0.867 | 0.951 | 32.576 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 312 | GLU | -1 | -0.797 | -0.887 | 37.518 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 313 | GLU | -1 | -0.848 | -0.912 | 39.271 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 314 | VAL | 0 | 0.008 | 0.013 | 39.261 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 315 | VAL | 0 | -0.010 | -0.013 | 34.922 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 316 | ARG | 1 | 0.763 | 0.852 | 37.547 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 317 | ALA | 0 | -0.006 | 0.007 | 39.686 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 318 | LEU | 0 | 0.010 | 0.001 | 37.174 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 319 | ASN | 0 | -0.022 | -0.016 | 34.219 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 320 | ASN | 0 | -0.073 | -0.031 | 37.278 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 321 | LEU | 0 | -0.023 | 0.007 | 39.235 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 322 | ASN | 0 | -0.057 | -0.032 | 37.266 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 323 | GLY | 0 | -0.010 | -0.014 | 34.554 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 324 | PHE | 0 | -0.016 | 0.004 | 27.459 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 325 | VAL | 0 | -0.007 | -0.008 | 31.804 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 326 | MET | 0 | -0.042 | 0.002 | 25.054 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 327 | PRO | 0 | -0.021 | -0.012 | 26.272 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 328 | PHE | 0 | -0.033 | -0.032 | 25.535 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 329 | GLN | 0 | -0.053 | -0.030 | 24.115 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 330 | PHE | 0 | 0.001 | -0.021 | 24.678 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 331 | ILE | 0 | -0.059 | -0.020 | 19.290 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 332 | ASP | -1 | -0.849 | -0.955 | 22.772 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 333 | ASP | -1 | -0.943 | -0.958 | 17.495 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 334 | GLY | 0 | 0.043 | 0.028 | 18.878 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 335 | ALA | 0 | -0.073 | -0.033 | 15.180 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 336 | HIS | 0 | -0.035 | -0.018 | 11.279 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 337 | GLY | 0 | 0.044 | 0.000 | 8.868 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 338 | TRP | 0 | -0.011 | 0.006 | 5.709 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 339 | LYS | 1 | 0.899 | 0.958 | 4.173 | -1.277 | -1.047 | -0.001 | -0.050 | -0.180 | 0.000 |
307 | A | 340 | ILE | 0 | -0.067 | -0.034 | 2.368 | -0.755 | 0.745 | 2.212 | -0.958 | -2.755 | -0.001 |
308 | A | 341 | TYR | 0 | 0.054 | 0.025 | 2.111 | -7.233 | -5.914 | 3.847 | -2.429 | -2.736 | -0.030 |
309 | A | 342 | SER | 0 | -0.008 | 0.004 | 4.381 | -0.062 | 0.072 | -0.001 | -0.004 | -0.129 | 0.000 |