![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 3JN6L
Calculation Name: 4KK2-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4KK2
Chain ID: A
UniProt ID: Q7XYS8
Base Structure: X-ray
Registration Date: 2023-09-20
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | 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 | 338 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5519092.713001 |
---|---|
FMO2-HF: Nuclear repulsion | 5381916.412703 |
FMO2-HF: Total energy | -137176.300299 |
FMO2-MP2: Total energy | -137576.575144 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032518/ligand_interaction/ligand_F032518.png)
Ligand Interaction
![ligand interaction](./Kdata/F032518/ligand_interaction/ligand_interaction_F032518.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:9:LEU)
Summations of interaction energy for
fragment #1(A:9: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. |
-11.972 | -4.428 | 3.455 | -3.005 | -7.996 | -0.015 |
Interaction energy analysis for fragmet #1(A:9: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 | 11 | SER | 0 | 0.049 | 0.008 | 3.804 | -2.413 | -0.805 | -0.018 | -0.695 | -0.894 | 0.002 |
4 | A | 12 | GLN | 0 | 0.036 | 0.014 | 2.697 | -2.983 | -0.557 | 1.098 | -1.140 | -2.385 | -0.012 |
5 | A | 13 | PHE | 0 | 0.049 | 0.042 | 4.402 | -0.172 | 0.114 | -0.001 | -0.059 | -0.227 | 0.000 |
6 | A | 14 | MET | 0 | 0.024 | 0.006 | 5.690 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 15 | GLN | 0 | -0.012 | -0.003 | 7.871 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 16 | VAL | 0 | -0.012 | -0.007 | 7.517 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 17 | TYR | 0 | -0.038 | -0.043 | 9.817 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 18 | GLU | -1 | -0.812 | -0.915 | 12.262 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | THR | 0 | -0.053 | -0.017 | 12.787 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 20 | LEU | 0 | -0.026 | -0.018 | 12.759 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 21 | LYS | 1 | 0.831 | 0.922 | 15.699 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 22 | SER | 0 | 0.011 | 0.004 | 17.704 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 23 | GLU | -1 | -0.810 | -0.879 | 17.178 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 24 | LEU | 0 | -0.037 | -0.012 | 18.948 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 25 | ILE | 0 | -0.030 | -0.007 | 21.788 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | HIS | 0 | -0.067 | -0.039 | 22.862 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | ASP | -1 | -0.788 | -0.849 | 24.665 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | PRO | 0 | -0.004 | -0.007 | 25.672 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | LEU | 0 | -0.096 | -0.050 | 28.152 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | PHE | 0 | -0.066 | -0.029 | 29.412 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | GLU | -1 | -0.939 | -0.954 | 30.763 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | PHE | 0 | -0.024 | -0.019 | 26.604 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | ASP | -1 | -0.831 | -0.877 | 31.739 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | ASP | -1 | -0.862 | -0.941 | 31.843 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | ASP | -1 | -0.912 | -0.960 | 31.517 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 36 | SER | 0 | -0.055 | -0.059 | 31.709 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 37 | ARG | 1 | 0.897 | 0.946 | 26.536 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 38 | GLN | 0 | 0.026 | 0.022 | 26.999 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 39 | TRP | 0 | -0.111 | -0.062 | 27.705 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 40 | VAL | 0 | 0.027 | -0.001 | 24.406 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | GLU | -1 | -0.892 | -0.940 | 22.077 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | ARG | 1 | 0.874 | 0.919 | 22.849 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | MET | 0 | -0.038 | 0.013 | 24.503 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | ILE | 0 | 0.015 | 0.008 | 19.111 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 45 | ASP | -1 | -0.781 | -0.869 | 19.011 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 46 | TYR | 0 | -0.088 | -0.049 | 20.347 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | THR | 0 | -0.022 | -0.039 | 22.277 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 48 | VAL | 0 | -0.023 | 0.007 | 16.245 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 49 | PRO | 0 | -0.007 | 0.011 | 15.007 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 50 | GLY | 0 | 0.014 | 0.009 | 15.372 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 51 | GLY | 0 | -0.050 | -0.025 | 16.281 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 52 | LYS | 1 | 0.954 | 0.954 | 13.527 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 53 | MET | 0 | 0.022 | 0.029 | 10.516 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | VAL | 0 | 0.020 | 0.011 | 10.256 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 55 | ARG | 1 | 0.885 | 0.964 | 10.967 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 56 | GLY | 0 | 0.028 | 0.016 | 10.594 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 57 | TYR | 0 | -0.019 | -0.024 | 5.782 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | SER | 0 | 0.007 | -0.015 | 6.778 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | VAL | 0 | -0.029 | 0.026 | 9.033 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | VAL | 0 | 0.011 | 0.003 | 2.566 | -0.613 | -0.152 | 0.806 | -0.209 | -1.058 | 0.000 |
53 | A | 61 | ASP | -1 | -0.918 | -0.953 | 4.844 | -1.523 | -1.393 | -0.001 | -0.009 | -0.121 | 0.000 |
54 | A | 62 | SER | 0 | -0.037 | -0.057 | 5.805 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | TYR | 0 | -0.043 | -0.054 | 6.712 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | GLN | 0 | 0.004 | 0.003 | 2.366 | -1.333 | -0.430 | 0.812 | -0.527 | -1.188 | -0.004 |
57 | A | 65 | LEU | 0 | -0.077 | -0.039 | 6.391 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | LEU | 0 | -0.062 | -0.025 | 9.481 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | LYS | 1 | 0.768 | 0.888 | 8.354 | 1.083 | 1.083 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | GLY | 0 | -0.038 | -0.013 | 9.487 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | GLU | -1 | -0.949 | -0.977 | 8.980 | -0.556 | -0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | GLU | -1 | -0.935 | -0.961 | 5.286 | -1.107 | -1.107 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 71 | LEU | 0 | -0.054 | -0.018 | 3.064 | -0.203 | 0.322 | 0.066 | -0.094 | -0.497 | 0.000 |
64 | A | 72 | THR | 0 | 0.010 | -0.023 | 5.706 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | ASP | -1 | -0.865 | -0.951 | 6.703 | -1.017 | -1.017 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | ASP | -1 | -0.931 | -0.972 | 7.830 | -0.680 | -0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | GLU | -1 | -0.702 | -0.799 | 7.149 | -1.049 | -1.049 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | ILE | 0 | 0.045 | 0.051 | 2.503 | -1.452 | -0.273 | 0.694 | -0.271 | -1.601 | -0.001 |
69 | A | 77 | PHE | 0 | -0.007 | 0.005 | 4.972 | 0.109 | 0.135 | -0.001 | -0.001 | -0.025 | 0.000 |
70 | A | 78 | LEU | 0 | -0.022 | -0.021 | 8.285 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 79 | SER | 0 | 0.055 | -0.018 | 5.792 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 80 | SER | 0 | -0.014 | -0.028 | 5.502 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 81 | ALA | 0 | -0.028 | -0.007 | 7.691 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 82 | LEU | 0 | 0.022 | 0.017 | 11.138 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 83 | GLY | 0 | 0.027 | 0.010 | 10.071 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 84 | TRP | 0 | -0.007 | -0.031 | 9.044 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 85 | CYS | 0 | -0.055 | -0.014 | 12.767 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 86 | ILE | 0 | 0.013 | 0.006 | 13.597 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 87 | GLU | -1 | -0.838 | -0.935 | 12.738 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 88 | TRP | 0 | -0.031 | -0.022 | 14.531 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 89 | LEU | 0 | -0.011 | -0.004 | 18.447 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 90 | GLN | 0 | -0.014 | -0.006 | 16.806 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 91 | ALA | 0 | -0.008 | 0.000 | 19.614 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 92 | TYR | 0 | -0.049 | -0.042 | 21.309 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 93 | PHE | 0 | 0.025 | 0.001 | 23.425 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 94 | LEU | 0 | -0.049 | -0.026 | 21.408 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 95 | VAL | 0 | -0.006 | 0.007 | 24.939 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 96 | LEU | 0 | -0.013 | -0.015 | 27.127 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 97 | ASP | -1 | -0.870 | -0.928 | 27.914 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 98 | ASP | -1 | -0.761 | -0.860 | 27.734 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 99 | ILE | 0 | -0.077 | -0.034 | 30.472 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 100 | MET | 0 | -0.102 | -0.052 | 31.699 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 101 | ASP | -1 | -0.904 | -0.937 | 32.836 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 102 | GLU | -1 | -0.883 | -0.922 | 34.728 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 103 | SER | 0 | 0.026 | 0.033 | 30.593 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 104 | HIS | 0 | 0.010 | -0.005 | 32.726 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 105 | THR | 0 | -0.014 | -0.021 | 28.739 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 106 | ARG | 1 | 0.870 | 0.895 | 23.694 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 107 | ARG | 1 | 0.836 | 0.908 | 18.297 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 108 | GLY | 0 | 0.006 | 0.010 | 22.926 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 109 | GLN | 0 | -0.017 | 0.006 | 23.494 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 110 | PRO | 0 | 0.044 | 0.020 | 27.204 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 111 | CYS | 0 | -0.011 | 0.026 | 28.302 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 112 | TRP | 0 | 0.003 | -0.022 | 27.220 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 113 | PHE | 0 | 0.006 | -0.013 | 29.186 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 114 | ARG | 1 | 0.722 | 0.849 | 32.187 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 115 | LEU | 0 | -0.032 | 0.005 | 29.309 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 116 | PRO | 0 | 0.013 | -0.008 | 33.851 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 117 | LYS | 1 | 0.919 | 0.950 | 34.899 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 118 | VAL | 0 | 0.002 | 0.033 | 31.063 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 119 | GLY | 0 | 0.076 | 0.043 | 34.281 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 120 | MET | 0 | 0.038 | -0.010 | 34.682 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 121 | ILE | 0 | -0.026 | 0.004 | 33.003 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 122 | ALA | 0 | 0.017 | 0.007 | 30.753 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 123 | ALA | 0 | 0.018 | 0.014 | 30.405 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 124 | ASN | 0 | -0.008 | -0.011 | 31.394 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 125 | ASP | -1 | -0.751 | -0.863 | 27.914 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 126 | GLY | 0 | 0.037 | 0.012 | 26.578 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 127 | ILE | 0 | 0.023 | 0.004 | 26.564 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 128 | LEU | 0 | 0.001 | -0.003 | 26.537 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 129 | LEU | 0 | -0.029 | -0.007 | 21.537 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 130 | ARG | 1 | 0.867 | 0.924 | 22.536 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 131 | ASN | 0 | -0.061 | -0.049 | 23.825 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 132 | HIS | 0 | 0.088 | 0.045 | 20.661 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 133 | VAL | 0 | 0.032 | 0.033 | 19.043 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 134 | PRO | 0 | 0.020 | 0.003 | 20.203 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 135 | ARG | 1 | 0.771 | 0.857 | 22.005 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 136 | ILE | 0 | 0.022 | 0.019 | 15.442 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 137 | LEU | 0 | 0.038 | 0.008 | 17.088 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 138 | LYS | 1 | 0.952 | 0.982 | 19.126 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 139 | LYS | 1 | 0.859 | 0.926 | 18.974 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 140 | HIS | 1 | 0.814 | 0.887 | 15.091 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 141 | PHE | 0 | 0.055 | 0.029 | 12.660 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 142 | ARG | 1 | 0.812 | 0.911 | 18.235 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 143 | GLY | 0 | -0.033 | -0.014 | 20.901 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 144 | LYS | 1 | 0.874 | 0.956 | 14.602 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 145 | PRO | 0 | 0.012 | 0.002 | 19.576 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 146 | TYR | 0 | 0.084 | 0.045 | 14.733 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 147 | TYR | 0 | -0.027 | -0.010 | 20.609 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 148 | VAL | 0 | 0.035 | 0.001 | 21.588 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 149 | ASP | -1 | -0.804 | -0.900 | 21.521 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 150 | LEU | 0 | -0.015 | -0.005 | 16.357 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 151 | VAL | 0 | -0.067 | -0.038 | 20.416 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 152 | ASP | -1 | -0.882 | -0.939 | 23.262 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 153 | LEU | 0 | -0.022 | -0.005 | 18.442 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 154 | PHE | 0 | -0.006 | -0.033 | 16.395 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 155 | ASN | 0 | -0.016 | -0.006 | 22.347 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 156 | GLU | -1 | -0.922 | -0.946 | 25.568 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 157 | VAL | 0 | -0.010 | -0.008 | 21.389 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 158 | GLU | -1 | -0.801 | -0.851 | 24.433 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 159 | PHE | 0 | 0.017 | 0.001 | 25.692 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 160 | GLN | 0 | -0.026 | -0.012 | 25.894 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 161 | THR | 0 | -0.007 | -0.009 | 24.493 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 162 | ALA | 0 | -0.004 | -0.004 | 27.082 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 163 | SER | 0 | -0.035 | -0.023 | 29.997 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 164 | GLY | 0 | 0.000 | -0.017 | 29.993 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 165 | GLN | 0 | -0.010 | -0.012 | 29.579 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 166 | MET | 0 | -0.021 | 0.008 | 31.380 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 167 | ILE | 0 | -0.005 | -0.018 | 33.488 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 168 | ASP | -1 | -0.830 | -0.902 | 31.886 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 169 | LEU | 0 | 0.044 | 0.039 | 33.961 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 170 | ILE | 0 | -0.028 | -0.025 | 36.639 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 171 | THR | 0 | -0.075 | -0.047 | 37.778 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 172 | THR | 0 | -0.053 | -0.062 | 36.268 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 173 | LEU | 0 | -0.012 | 0.017 | 37.153 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 174 | VAL | 0 | -0.056 | -0.011 | 41.036 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 175 | GLY | 0 | -0.031 | -0.015 | 43.660 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 176 | GLU | -1 | -0.930 | -0.965 | 46.219 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 177 | LYN | 0 | 0.064 | 0.052 | 44.074 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 178 | ASP | -1 | -0.831 | -0.896 | 44.664 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 179 | LEU | 0 | 0.036 | 0.021 | 42.245 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 180 | SER | 0 | -0.082 | -0.058 | 44.256 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 181 | LYS | 1 | 0.851 | 0.934 | 43.169 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 182 | TYR | 0 | -0.092 | -0.048 | 39.362 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 183 | SER | 0 | 0.039 | 0.002 | 39.794 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 184 | LEU | 0 | 0.087 | 0.034 | 36.296 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 185 | SER | 0 | -0.042 | -0.015 | 36.349 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 186 | ILE | 0 | -0.027 | -0.013 | 36.289 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 187 | HIS | 0 | 0.049 | 0.027 | 31.425 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 188 | ARG | 1 | 0.987 | 0.994 | 31.685 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 189 | ARG | 1 | 0.904 | 0.946 | 31.327 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 190 | ILE | 0 | 0.016 | 0.010 | 31.017 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 191 | VAL | 0 | 0.047 | 0.034 | 27.078 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 192 | GLN | 0 | -0.020 | -0.009 | 26.950 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 193 | TYR | 0 | -0.054 | -0.051 | 26.532 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 194 | LYS | 1 | 0.873 | 0.949 | 26.973 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 195 | THR | 0 | -0.034 | -0.024 | 23.323 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 196 | ALA | 0 | 0.024 | 0.029 | 22.187 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 197 | TYR | 0 | 0.029 | 0.018 | 21.515 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 198 | TYR | 0 | 0.032 | -0.007 | 19.006 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 199 | SER | 0 | -0.049 | -0.034 | 17.895 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 200 | PHE | 0 | -0.025 | -0.005 | 16.762 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 201 | TYR | 0 | 0.046 | 0.018 | 16.908 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 202 | LEU | 0 | 0.042 | 0.021 | 16.972 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 203 | PRO | 0 | 0.018 | 0.009 | 12.395 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 204 | VAL | 0 | 0.037 | 0.018 | 12.852 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 205 | ALA | 0 | 0.002 | 0.003 | 14.273 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 206 | CYS | 0 | -0.033 | -0.019 | 13.419 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 207 | ALA | 0 | -0.017 | -0.012 | 10.748 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 208 | LEU | 0 | 0.020 | 0.000 | 12.197 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 209 | LEU | 0 | 0.014 | 0.014 | 15.410 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 210 | MET | 0 | -0.103 | -0.029 | 9.487 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 211 | PHE | 0 | -0.062 | -0.025 | 12.397 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 212 | GLY | 0 | -0.014 | 0.004 | 14.393 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 213 | GLU | -1 | -0.916 | -0.944 | 17.351 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 214 | ASP | -1 | -0.800 | -0.915 | 19.548 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 215 | LEU | 0 | 0.000 | -0.011 | 18.871 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 216 | ASP | -1 | -0.869 | -0.901 | 22.634 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 217 | LYS | 1 | 0.722 | 0.843 | 24.261 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 218 | HIS | 0 | -0.028 | -0.030 | 20.015 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 219 | VAL | 0 | -0.006 | -0.002 | 22.745 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 220 | GLU | -1 | -0.899 | -0.955 | 24.205 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 221 | VAL | 0 | 0.013 | 0.003 | 18.128 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 222 | LYS | 1 | 0.959 | 0.988 | 21.149 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 223 | ASN | 0 | -0.009 | -0.018 | 22.642 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 224 | VAL | 0 | 0.004 | 0.012 | 21.320 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 225 | LEU | 0 | -0.003 | 0.000 | 17.122 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 226 | VAL | 0 | 0.004 | 0.009 | 21.100 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 227 | GLU | -1 | -0.870 | -0.919 | 24.169 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 228 | MET | 0 | -0.051 | -0.014 | 18.874 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 229 | GLY | 0 | 0.016 | 0.001 | 22.108 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 230 | THR | 0 | -0.033 | -0.031 | 22.835 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 231 | TYR | 0 | -0.057 | -0.054 | 23.264 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 232 | PHE | 0 | 0.000 | -0.001 | 19.581 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 233 | GLN | 0 | 0.039 | 0.016 | 23.680 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 234 | VAL | 0 | 0.000 | 0.011 | 26.100 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 235 | GLN | 0 | -0.043 | -0.024 | 23.220 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 236 | ASP | -1 | -0.831 | -0.899 | 23.891 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 237 | ASP | -1 | -0.780 | -0.872 | 26.626 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 238 | TYR | 0 | -0.013 | -0.010 | 29.389 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 239 | LEU | 0 | -0.006 | -0.023 | 24.806 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 240 | ASP | -1 | -0.826 | -0.886 | 28.929 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 241 | CYS | 0 | -0.053 | -0.008 | 30.510 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 242 | PHE | 0 | 0.003 | -0.020 | 32.317 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 243 | GLY | 0 | -0.001 | 0.017 | 28.861 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 244 | ALA | 0 | 0.003 | 0.006 | 28.974 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 245 | PRO | 0 | 0.066 | 0.029 | 28.243 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 246 | GLU | -1 | -0.914 | -0.963 | 27.946 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 247 | VAL | 0 | -0.072 | -0.030 | 23.856 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 248 | ILE | 0 | -0.079 | -0.054 | 23.583 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 249 | GLY | 0 | -0.056 | -0.014 | 24.241 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 250 | LYS | 1 | 0.862 | 0.917 | 25.532 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 251 | ILE | 0 | 0.000 | -0.016 | 28.388 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 252 | GLY | 0 | 0.001 | 0.018 | 31.499 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 253 | THR | 0 | -0.006 | -0.017 | 32.250 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 254 | ASP | -1 | -0.750 | -0.871 | 32.341 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 255 | ILE | 0 | -0.060 | -0.028 | 35.063 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 256 | GLU | -1 | -0.829 | -0.933 | 38.297 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 257 | ASP | -1 | -0.843 | -0.887 | 35.384 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 258 | PHE | 0 | 0.002 | 0.002 | 38.030 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 259 | LYS | 1 | 0.887 | 0.954 | 30.406 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 260 | CYS | 0 | -0.025 | 0.006 | 35.521 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 261 | SER | 0 | -0.026 | -0.016 | 33.551 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 262 | TRP | 0 | 0.028 | -0.019 | 32.607 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 263 | LEU | 0 | -0.006 | 0.000 | 33.895 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 264 | VAL | 0 | 0.049 | 0.034 | 36.678 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 265 | VAL | 0 | -0.035 | -0.017 | 36.999 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 266 | LYS | 1 | 0.837 | 0.900 | 37.114 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 267 | ALA | 0 | 0.009 | 0.000 | 39.711 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 268 | LEU | 0 | -0.046 | -0.036 | 42.351 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 269 | GLU | -1 | -0.905 | -0.923 | 40.913 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 270 | LEU | 0 | -0.036 | -0.023 | 41.899 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 271 | ALA | 0 | -0.052 | 0.003 | 45.497 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 272 | ASN | 0 | 0.043 | 0.022 | 47.861 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 273 | GLU | -1 | -0.880 | -0.970 | 50.985 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 274 | GLU | -1 | -0.959 | -0.973 | 53.559 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 275 | GLN | 0 | 0.047 | 0.029 | 48.249 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 276 | LYS | 1 | 1.019 | 1.020 | 48.417 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 277 | LYS | 1 | 0.812 | 0.895 | 49.492 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 278 | THR | 0 | 0.002 | -0.006 | 48.225 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 279 | LEU | 0 | 0.002 | 0.004 | 43.621 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 280 | HIS | 0 | -0.039 | -0.034 | 46.533 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 281 | GLU | -1 | -0.859 | -0.903 | 48.447 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 282 | ASN | 0 | -0.061 | -0.037 | 46.690 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 283 | TYR | 0 | -0.001 | -0.013 | 37.766 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 284 | GLY | 0 | 0.004 | 0.010 | 41.760 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 285 | LYS | 1 | 0.819 | 0.909 | 42.805 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 286 | LYS | 1 | 0.837 | 0.880 | 39.057 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 287 | ASP | -1 | -0.805 | -0.873 | 43.349 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 288 | PRO | 0 | 0.055 | 0.008 | 43.251 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 289 | ALA | 0 | -0.015 | -0.006 | 44.338 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 290 | SER | 0 | -0.077 | -0.068 | 46.189 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 291 | VAL | 0 | 0.024 | 0.013 | 40.084 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 292 | ALA | 0 | -0.019 | -0.004 | 42.698 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 293 | LYS | 1 | 0.895 | 0.948 | 44.326 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 294 | VAL | 0 | -0.010 | 0.007 | 41.293 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 295 | LYS | 1 | 0.886 | 0.923 | 35.892 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 296 | GLU | -1 | -0.902 | -0.940 | 41.694 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 297 | VAL | 0 | -0.010 | -0.004 | 44.682 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 298 | TYR | 0 | 0.009 | -0.019 | 37.857 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 299 | HIS | 0 | 0.051 | 0.034 | 39.105 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 300 | THR | 0 | -0.063 | -0.023 | 42.484 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 301 | LEU | 0 | -0.078 | -0.040 | 43.261 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 302 | ASN | 0 | -0.028 | -0.013 | 40.549 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 303 | LEU | 0 | 0.032 | 0.002 | 37.562 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 304 | GLN | 0 | 0.015 | 0.011 | 35.420 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 305 | ALA | 0 | 0.033 | 0.031 | 35.263 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 306 | VAL | 0 | 0.013 | 0.011 | 36.750 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 307 | PHE | 0 | -0.005 | -0.003 | 28.033 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 308 | GLU | -1 | -0.958 | -0.980 | 32.052 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 309 | ASP | -1 | -0.932 | -0.965 | 32.765 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 310 | TYR | 0 | 0.016 | 0.004 | 29.390 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 311 | GLU | -1 | -0.758 | -0.852 | 26.386 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 312 | ALA | 0 | -0.037 | -0.021 | 28.923 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 313 | THR | 0 | -0.031 | -0.022 | 30.530 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 314 | SER | 0 | -0.043 | -0.037 | 27.908 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 315 | TYR | 0 | 0.003 | 0.003 | 22.525 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 316 | LYS | 1 | 0.994 | 1.002 | 26.256 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 317 | LYS | 1 | 0.895 | 0.950 | 28.509 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 318 | LEU | 0 | 0.010 | 0.026 | 23.273 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 319 | ILE | 0 | 0.016 | 0.004 | 22.438 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 320 | THR | 0 | -0.037 | -0.030 | 24.805 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 321 | SER | 0 | -0.072 | -0.055 | 25.332 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 322 | ILE | 0 | -0.054 | -0.028 | 19.815 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 323 | GLU | -1 | -0.833 | -0.903 | 22.817 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 324 | ASN | 0 | -0.059 | -0.021 | 24.547 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 325 | HIS | 0 | 0.033 | 0.027 | 21.618 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 326 | PRO | 0 | 0.026 | 0.006 | 23.486 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 327 | SER | 0 | 0.015 | 0.023 | 18.733 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 328 | LYS | 1 | 1.009 | 0.983 | 17.709 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 329 | ALA | 0 | 0.035 | 0.025 | 14.593 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 330 | VAL | 0 | 0.065 | 0.022 | 14.707 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 331 | GLN | 0 | -0.042 | -0.018 | 16.463 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 332 | ALA | 0 | -0.012 | 0.000 | 13.482 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 333 | VAL | 0 | 0.031 | 0.026 | 11.427 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 334 | LEU | 0 | -0.007 | -0.010 | 13.345 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 335 | LYS | 1 | 0.834 | 0.882 | 16.585 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 336 | SER | 0 | -0.005 | 0.025 | 10.585 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 337 | PHE | 0 | -0.029 | -0.029 | 11.396 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 338 | LEU | 0 | 0.016 | -0.008 | 15.233 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 339 | GLY | 0 | -0.012 | -0.012 | 16.907 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 340 | LYS | 1 | 0.889 | 0.971 | 12.358 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 341 | ILE | 0 | -0.050 | -0.028 | 15.819 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 342 | TYR | 0 | 0.046 | 0.034 | 19.248 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 343 | LYS | 1 | 0.836 | 0.915 | 21.562 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 344 | ARG | 1 | 0.718 | 0.860 | 20.248 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 345 | GLN | 0 | 0.027 | -0.003 | 21.803 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 346 | LYS | 1 | 0.961 | 1.001 | 18.744 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |