![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: JQM19
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 | 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 | 338 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5517734.918656 |
---|---|
FMO2-HF: Nuclear repulsion | 5380560.286437 |
FMO2-HF: Total energy | -137174.632219 |
FMO2-MP2: Total energy | -137574.852624 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032519/ligand_interaction/ligand_F032519.png)
Ligand Interaction
![ligand interaction](./Kdata/F032519/ligand_interaction/ligand_interaction_F032519.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. |
-10.684 | -4.348 | 3.788 | -2.721 | -7.402 | -0.009 |
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 | 0.030 | 0.005 | 3.804 | -2.418 | -0.855 | -0.020 | -0.670 | -0.872 | 0.002 |
4 | A | 12 | GLN | 0 | 0.027 | 0.010 | 2.893 | -3.000 | -0.636 | 0.313 | -0.912 | -1.764 | -0.007 |
5 | A | 13 | PHE | 0 | 0.050 | 0.046 | 4.381 | -0.182 | 0.104 | -0.001 | -0.059 | -0.227 | 0.000 |
6 | A | 14 | MET | 0 | 0.034 | 0.009 | 5.681 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 15 | GLN | 0 | -0.012 | -0.001 | 7.863 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 16 | VAL | 0 | -0.008 | -0.009 | 7.118 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 17 | TYR | 0 | -0.015 | -0.022 | 9.796 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 18 | GLU | -1 | -0.850 | -0.938 | 12.250 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | THR | 0 | -0.050 | -0.013 | 12.924 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 20 | LEU | 0 | -0.032 | -0.019 | 12.670 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 21 | LYS | 1 | 0.875 | 0.944 | 15.685 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 22 | SER | 0 | 0.003 | 0.003 | 17.678 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 23 | GLU | -1 | -0.834 | -0.922 | 17.182 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 24 | LEU | 0 | -0.032 | -0.010 | 18.985 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 25 | ILE | 0 | -0.016 | 0.001 | 21.778 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | HIS | 0 | -0.065 | -0.045 | 22.941 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | ASP | -1 | -0.780 | -0.845 | 24.763 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | PRO | 0 | -0.006 | -0.005 | 25.601 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | LEU | 0 | -0.091 | -0.053 | 28.146 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | PHE | 0 | -0.058 | -0.025 | 29.436 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | GLU | -1 | -0.942 | -0.953 | 30.749 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | PHE | 0 | -0.036 | -0.023 | 26.760 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | ASP | -1 | -0.831 | -0.903 | 31.722 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | ASP | -1 | -0.924 | -0.974 | 31.857 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | ASP | -1 | -0.908 | -0.951 | 31.495 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 36 | SER | 0 | -0.060 | -0.045 | 31.723 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 37 | ARG | 1 | 0.921 | 0.963 | 26.495 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 38 | GLN | 0 | -0.005 | -0.009 | 26.983 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 39 | TRP | 0 | -0.112 | -0.062 | 27.691 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 40 | VAL | 0 | 0.029 | 0.001 | 24.329 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | GLU | -1 | -0.919 | -0.949 | 22.107 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | ARG | 1 | 0.927 | 0.957 | 22.838 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | MET | 0 | -0.028 | 0.017 | 24.498 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | ILE | 0 | 0.020 | 0.004 | 19.158 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 45 | ASP | -1 | -0.805 | -0.888 | 19.261 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 46 | TYR | 0 | -0.100 | -0.052 | 20.347 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | THR | 0 | -0.041 | -0.042 | 22.116 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 48 | VAL | 0 | -0.026 | -0.008 | 16.196 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 49 | PRO | 0 | -0.011 | 0.009 | 15.034 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 50 | GLY | 0 | 0.001 | 0.005 | 15.357 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 51 | GLY | 0 | -0.046 | -0.022 | 16.121 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 52 | LYS | 1 | 0.949 | 0.950 | 13.548 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 53 | MET | 0 | 0.032 | 0.035 | 10.317 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | VAL | 0 | 0.026 | 0.011 | 10.141 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 55 | ARG | 1 | 0.883 | 0.951 | 10.889 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 56 | GLY | 0 | 0.046 | 0.016 | 10.466 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 57 | TYR | 0 | -0.041 | -0.060 | 5.883 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | SER | 0 | 0.008 | -0.010 | 6.717 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | VAL | 0 | -0.027 | 0.056 | 8.885 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | VAL | 0 | 0.001 | 0.000 | 2.364 | -0.420 | -0.372 | 1.572 | -0.311 | -1.308 | -0.002 |
53 | A | 61 | ASP | -1 | -0.916 | -0.950 | 4.736 | -1.719 | -1.580 | -0.001 | -0.012 | -0.127 | 0.000 |
54 | A | 62 | SER | 0 | -0.044 | -0.094 | 5.815 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | TYR | 0 | -0.032 | -0.031 | 6.842 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | GLN | 0 | 0.010 | 0.004 | 2.165 | 0.125 | 0.260 | 1.278 | -0.386 | -1.028 | -0.001 |
57 | A | 65 | LEU | 0 | -0.092 | -0.044 | 6.378 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | LEU | 0 | -0.071 | -0.028 | 9.555 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | LYS | 1 | 0.814 | 0.913 | 8.496 | 0.972 | 0.972 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | GLY | 0 | -0.035 | -0.011 | 9.512 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | GLU | -1 | -0.989 | -1.001 | 9.051 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | GLU | -1 | -0.939 | -0.961 | 5.376 | -0.991 | -0.991 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 71 | LEU | 0 | -0.055 | -0.029 | 2.814 | -0.424 | 0.164 | 0.242 | -0.129 | -0.701 | 0.000 |
64 | A | 72 | THR | 0 | 0.005 | -0.006 | 5.723 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | ASP | -1 | -0.845 | -0.942 | 6.594 | -0.953 | -0.953 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | ASP | -1 | -0.947 | -0.980 | 7.976 | -0.655 | -0.655 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | GLU | -1 | -0.740 | -0.840 | 7.183 | -0.990 | -0.990 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | ILE | 0 | 0.039 | 0.047 | 2.578 | -1.421 | -0.237 | 0.406 | -0.241 | -1.348 | -0.001 |
69 | A | 77 | PHE | 0 | -0.008 | -0.003 | 4.890 | 0.069 | 0.098 | -0.001 | -0.001 | -0.027 | 0.000 |
70 | A | 78 | LEU | 0 | -0.028 | -0.021 | 8.182 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 79 | SER | 0 | 0.054 | -0.016 | 5.849 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 80 | SER | 0 | -0.008 | -0.020 | 5.386 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 81 | ALA | 0 | -0.026 | -0.004 | 7.711 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 82 | LEU | 0 | 0.015 | 0.011 | 11.168 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 83 | GLY | 0 | 0.026 | 0.010 | 9.941 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 84 | TRP | 0 | -0.003 | -0.032 | 9.083 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 85 | CYS | 0 | -0.045 | -0.007 | 12.789 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 86 | ILE | 0 | 0.012 | 0.008 | 13.463 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 87 | GLU | -1 | -0.865 | -0.938 | 12.432 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 88 | TRP | 0 | -0.033 | -0.023 | 14.589 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 89 | LEU | 0 | -0.005 | -0.001 | 18.343 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 90 | GLN | 0 | 0.005 | 0.009 | 16.931 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 91 | ALA | 0 | -0.010 | -0.001 | 19.510 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 92 | TYR | 0 | -0.044 | -0.030 | 21.159 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 93 | PHE | 0 | 0.026 | 0.004 | 23.423 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 94 | LEU | 0 | -0.064 | -0.034 | 21.116 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 95 | VAL | 0 | -0.006 | 0.011 | 24.799 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 96 | LEU | 0 | -0.020 | -0.019 | 26.977 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 97 | ASP | -1 | -0.882 | -0.927 | 27.877 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 98 | ASP | -1 | -0.760 | -0.858 | 27.329 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 99 | ILE | 0 | -0.077 | -0.041 | 30.333 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 100 | MET | 0 | -0.104 | -0.056 | 31.702 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 101 | ASP | -1 | -0.885 | -0.927 | 32.739 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 102 | GLU | -1 | -0.987 | -0.974 | 34.599 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 103 | SER | 0 | 0.053 | 0.038 | 30.802 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 104 | HIS | 0 | -0.003 | -0.002 | 32.610 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 105 | THR | 0 | -0.033 | -0.031 | 28.832 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 106 | ARG | 1 | 0.908 | 0.901 | 23.122 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 107 | ARG | 1 | 0.859 | 0.932 | 18.382 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 108 | GLY | 0 | 0.009 | 0.013 | 22.934 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 109 | GLN | 0 | -0.005 | 0.010 | 23.203 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 110 | PRO | 0 | 0.036 | 0.017 | 27.204 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 111 | CYS | 0 | 0.014 | 0.039 | 28.155 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 112 | TRP | 0 | 0.001 | -0.022 | 27.075 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 113 | PHE | 0 | 0.012 | -0.009 | 29.029 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 114 | ARG | 1 | 0.788 | 0.887 | 32.033 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 115 | LEU | 0 | -0.040 | -0.001 | 29.288 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 116 | PRO | 0 | 0.013 | -0.006 | 33.809 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 117 | LYS | 1 | 0.923 | 0.947 | 34.019 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 118 | VAL | 0 | -0.007 | 0.031 | 31.044 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 119 | GLY | 0 | 0.086 | 0.048 | 34.243 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 120 | MET | 0 | 0.034 | -0.010 | 34.521 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 121 | ILE | 0 | -0.015 | 0.008 | 32.979 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 122 | ALA | 0 | 0.008 | 0.001 | 30.557 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 123 | ALA | 0 | 0.027 | 0.020 | 30.272 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 124 | ASN | 0 | 0.000 | -0.009 | 31.309 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 125 | ASP | -1 | -0.751 | -0.860 | 27.902 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 126 | GLY | 0 | 0.035 | 0.011 | 26.474 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 127 | ILE | 0 | 0.021 | 0.006 | 26.518 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 128 | LEU | 0 | 0.005 | -0.002 | 26.476 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 129 | LEU | 0 | -0.035 | -0.007 | 21.657 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 130 | ARG | 1 | 0.889 | 0.945 | 22.552 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 131 | ASN | 0 | -0.072 | -0.060 | 23.845 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 132 | HIS | 0 | 0.079 | 0.039 | 20.648 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 133 | VAL | 0 | 0.031 | 0.033 | 19.187 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 134 | PRO | 0 | 0.020 | 0.002 | 20.219 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 135 | ARG | 1 | 0.763 | 0.854 | 21.899 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 136 | ILE | 0 | 0.024 | 0.018 | 15.461 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 137 | LEU | 0 | 0.023 | 0.007 | 17.198 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 138 | LYS | 1 | 0.958 | 0.988 | 19.122 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 139 | LYS | 1 | 0.898 | 0.955 | 18.659 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 140 | HIS | 1 | 0.791 | 0.879 | 15.049 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 141 | PHE | 0 | 0.064 | 0.034 | 12.592 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 142 | ARG | 1 | 0.854 | 0.940 | 18.220 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 143 | GLY | 0 | -0.033 | -0.013 | 20.870 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 144 | LYS | 1 | 0.893 | 0.962 | 15.227 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 145 | PRO | 0 | 0.020 | 0.004 | 19.673 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 146 | TYR | 0 | 0.099 | 0.055 | 14.859 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 147 | TYR | 0 | -0.027 | -0.012 | 20.646 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 148 | VAL | 0 | 0.036 | 0.001 | 21.626 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 149 | ASP | -1 | -0.810 | -0.903 | 21.611 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 150 | LEU | 0 | -0.016 | -0.006 | 16.363 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 151 | VAL | 0 | -0.072 | -0.040 | 20.427 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 152 | ASP | -1 | -0.887 | -0.932 | 23.320 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 153 | LEU | 0 | -0.022 | -0.008 | 18.137 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 154 | PHE | 0 | -0.022 | -0.043 | 16.088 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 155 | ASN | 0 | 0.005 | 0.006 | 22.093 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 156 | GLU | -1 | -0.922 | -0.949 | 25.410 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 157 | VAL | 0 | 0.001 | -0.002 | 21.224 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 158 | GLU | -1 | -0.814 | -0.876 | 24.226 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 159 | PHE | 0 | 0.018 | 0.004 | 25.569 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 160 | GLN | 0 | -0.037 | -0.013 | 25.965 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 161 | THR | 0 | -0.009 | -0.009 | 24.362 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 162 | ALA | 0 | -0.003 | -0.003 | 26.976 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 163 | SER | 0 | -0.041 | -0.034 | 29.880 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 164 | GLY | 0 | 0.004 | -0.015 | 29.899 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 165 | GLN | 0 | -0.035 | -0.036 | 29.485 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 166 | MET | 0 | -0.023 | 0.009 | 31.269 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 167 | ILE | 0 | 0.004 | -0.020 | 33.485 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 168 | ASP | -1 | -0.847 | -0.903 | 32.005 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 169 | LEU | 0 | 0.045 | 0.032 | 33.867 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 170 | ILE | 0 | -0.028 | -0.025 | 36.527 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 171 | THR | 0 | -0.081 | -0.076 | 37.741 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 172 | THR | 0 | -0.059 | -0.052 | 36.221 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 173 | LEU | 0 | -0.009 | 0.016 | 37.151 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 174 | VAL | 0 | -0.058 | -0.009 | 40.924 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 175 | GLY | 0 | -0.036 | -0.016 | 43.547 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 176 | GLU | -1 | -0.915 | -0.961 | 46.110 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 177 | LYN | 0 | 0.015 | 0.014 | 43.764 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 178 | ASP | -1 | -0.830 | -0.880 | 44.573 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 179 | LEU | 0 | 0.054 | 0.026 | 42.081 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 180 | SER | 0 | -0.094 | -0.080 | 44.185 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 181 | LYS | 1 | 0.843 | 0.923 | 43.077 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 182 | TYR | 0 | -0.093 | -0.042 | 39.233 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 183 | SER | 0 | 0.029 | -0.004 | 39.723 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 184 | LEU | 0 | 0.084 | 0.035 | 36.728 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 185 | SER | 0 | -0.046 | -0.016 | 36.300 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 186 | ILE | 0 | -0.010 | -0.005 | 36.220 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 187 | HIS | 0 | 0.008 | 0.006 | 31.069 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 188 | ARG | 1 | 1.004 | 1.002 | 31.706 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 189 | ARG | 1 | 0.893 | 0.938 | 31.254 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 190 | ILE | 0 | 0.017 | 0.015 | 30.856 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 191 | VAL | 0 | 0.054 | 0.037 | 26.954 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 192 | GLN | 0 | -0.012 | 0.001 | 26.880 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 193 | TYR | 0 | -0.079 | -0.058 | 26.421 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 194 | LYS | 1 | 0.919 | 0.990 | 26.883 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 195 | THR | 0 | -0.046 | -0.030 | 23.226 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 196 | ALA | 0 | 0.029 | 0.023 | 22.106 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 197 | TYR | 0 | 0.029 | 0.011 | 21.412 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 198 | TYR | 0 | 0.036 | -0.010 | 18.910 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 199 | SER | 0 | -0.046 | -0.021 | 17.810 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 200 | PHE | 0 | -0.020 | -0.009 | 16.696 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 201 | TYR | 0 | 0.044 | 0.025 | 16.816 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 202 | LEU | 0 | 0.037 | 0.018 | 16.831 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 203 | PRO | 0 | 0.010 | 0.002 | 12.329 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 204 | VAL | 0 | 0.037 | 0.016 | 12.679 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 205 | ALA | 0 | 0.006 | 0.007 | 14.147 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 206 | CYS | 0 | -0.030 | -0.014 | 13.111 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 207 | ALA | 0 | -0.018 | -0.008 | 10.638 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 208 | LEU | 0 | 0.008 | -0.008 | 12.008 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 209 | LEU | 0 | 0.018 | 0.016 | 15.248 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 210 | MET | 0 | -0.088 | -0.032 | 9.642 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 211 | PHE | 0 | -0.068 | -0.024 | 12.185 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 212 | GLY | 0 | -0.018 | 0.004 | 14.398 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 213 | GLU | -1 | -0.923 | -0.956 | 17.284 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 214 | ASP | -1 | -0.821 | -0.926 | 19.389 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 215 | LEU | 0 | -0.005 | -0.015 | 18.847 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 216 | ASP | -1 | -0.931 | -0.945 | 22.467 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 217 | LYS | 1 | 0.823 | 0.910 | 24.092 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 218 | HIS | 0 | -0.037 | -0.025 | 19.828 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 219 | VAL | 0 | 0.014 | 0.005 | 22.648 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 220 | GLU | -1 | -0.913 | -0.963 | 24.209 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 221 | VAL | 0 | 0.008 | 0.004 | 18.083 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 222 | LYS | 1 | 0.955 | 0.983 | 21.094 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 223 | ASN | 0 | -0.010 | -0.018 | 22.552 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 224 | VAL | 0 | 0.006 | 0.016 | 21.071 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 225 | LEU | 0 | -0.004 | -0.002 | 17.229 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 226 | VAL | 0 | 0.001 | 0.004 | 21.061 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 227 | GLU | -1 | -0.934 | -0.962 | 24.108 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 228 | MET | 0 | -0.055 | -0.017 | 19.210 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 229 | GLY | 0 | 0.002 | -0.007 | 22.082 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 230 | THR | 0 | -0.014 | -0.020 | 22.805 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 231 | TYR | 0 | -0.043 | -0.044 | 23.601 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 232 | PHE | 0 | -0.017 | -0.013 | 19.557 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 233 | GLN | 0 | 0.050 | 0.015 | 23.648 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 234 | VAL | 0 | 0.009 | 0.015 | 26.049 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 235 | GLN | 0 | -0.047 | -0.018 | 23.139 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 236 | ASP | -1 | -0.885 | -0.947 | 23.838 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 237 | ASP | -1 | -0.777 | -0.878 | 26.594 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 238 | TYR | 0 | -0.033 | -0.021 | 29.290 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 239 | LEU | 0 | -0.025 | -0.035 | 24.783 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 240 | ASP | -1 | -0.843 | -0.906 | 28.942 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 241 | CYS | 0 | -0.022 | 0.003 | 30.525 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 242 | PHE | 0 | -0.054 | -0.046 | 32.344 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 243 | GLY | 0 | -0.009 | 0.009 | 28.877 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 244 | ALA | 0 | 0.001 | 0.002 | 29.080 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 245 | PRO | 0 | 0.053 | 0.026 | 28.261 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 246 | GLU | -1 | -0.901 | -0.959 | 27.966 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 247 | VAL | 0 | -0.070 | -0.027 | 23.761 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 248 | ILE | 0 | -0.084 | -0.057 | 23.602 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 249 | GLY | 0 | -0.057 | -0.013 | 24.260 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 250 | LYS | 1 | 0.905 | 0.949 | 25.553 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 251 | ILE | 0 | -0.011 | -0.017 | 28.408 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 252 | GLY | 0 | -0.005 | 0.011 | 31.518 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 253 | THR | 0 | -0.023 | -0.017 | 32.268 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 254 | ASP | -1 | -0.846 | -0.925 | 32.056 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 255 | ILE | 0 | -0.084 | -0.045 | 34.982 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 256 | GLU | -1 | -0.860 | -0.945 | 38.175 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 257 | ASP | -1 | -0.887 | -0.941 | 34.802 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 258 | PHE | 0 | -0.011 | -0.013 | 37.934 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 259 | LYS | 1 | 1.007 | 1.036 | 30.332 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 260 | CYS | 0 | -0.010 | 0.014 | 35.363 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 261 | SER | 0 | -0.008 | -0.006 | 33.607 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 262 | TRP | 0 | 0.069 | 0.001 | 32.633 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 263 | LEU | 0 | -0.007 | -0.004 | 34.028 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 264 | VAL | 0 | 0.052 | 0.038 | 36.634 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 265 | VAL | 0 | -0.048 | -0.021 | 36.924 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 266 | LYS | 1 | 0.829 | 0.897 | 37.319 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 267 | ALA | 0 | 0.015 | 0.001 | 39.676 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 268 | LEU | 0 | -0.057 | -0.035 | 42.313 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 269 | GLU | -1 | -0.899 | -0.922 | 41.198 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 270 | LEU | 0 | -0.032 | -0.023 | 41.838 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 271 | ALA | 0 | -0.048 | 0.001 | 45.471 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 272 | ASN | 0 | 0.021 | 0.017 | 47.828 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 273 | GLU | -1 | -0.881 | -0.973 | 50.944 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 274 | GLU | -1 | -0.955 | -0.972 | 53.515 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 275 | GLN | 0 | 0.052 | 0.050 | 48.222 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 276 | LYS | 1 | 1.026 | 1.022 | 48.365 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 277 | LYS | 1 | 0.890 | 0.963 | 49.433 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 278 | THR | 0 | 0.025 | -0.009 | 48.463 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 279 | LEU | 0 | 0.003 | 0.012 | 43.764 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 280 | HIS | 0 | -0.058 | -0.050 | 46.463 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 281 | GLU | -1 | -0.945 | -0.969 | 48.375 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 282 | ASN | 0 | -0.097 | -0.067 | 46.635 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 283 | TYR | 0 | -0.015 | -0.024 | 37.743 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 284 | GLY | 0 | 0.003 | 0.014 | 41.670 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 285 | LYS | 1 | 0.857 | 0.945 | 42.717 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 286 | LYS | 1 | 0.946 | 0.964 | 40.205 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 287 | ASP | -1 | -0.814 | -0.895 | 43.367 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 288 | PRO | 0 | 0.061 | 0.009 | 43.305 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 289 | ALA | 0 | 0.003 | 0.005 | 44.357 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 290 | SER | 0 | -0.085 | -0.044 | 46.071 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 291 | VAL | 0 | 0.019 | 0.005 | 40.111 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 292 | ALA | 0 | -0.018 | -0.006 | 42.714 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 293 | LYS | 1 | 0.959 | 0.982 | 44.342 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 294 | VAL | 0 | 0.000 | 0.011 | 41.512 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 295 | LYS | 1 | 0.922 | 0.943 | 36.237 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 296 | GLU | -1 | -0.923 | -0.947 | 41.708 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 297 | VAL | 0 | -0.003 | 0.005 | 44.701 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 298 | TYR | 0 | 0.005 | -0.022 | 38.089 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 299 | HIS | 0 | 0.055 | 0.030 | 38.842 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 300 | THR | 0 | -0.058 | -0.025 | 42.495 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 301 | LEU | 0 | -0.087 | -0.042 | 43.116 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 302 | ASN | 0 | -0.014 | -0.007 | 40.599 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 303 | LEU | 0 | 0.016 | -0.006 | 37.677 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 304 | GLN | 0 | 0.018 | 0.014 | 35.434 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 305 | ALA | 0 | 0.044 | 0.039 | 35.270 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 306 | VAL | 0 | 0.002 | 0.007 | 36.755 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 307 | PHE | 0 | -0.007 | -0.004 | 28.032 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 308 | GLU | -1 | -0.941 | -0.972 | 32.059 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 309 | ASP | -1 | -0.941 | -0.970 | 32.768 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 310 | TYR | 0 | 0.027 | 0.013 | 29.243 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 311 | GLU | -1 | -0.830 | -0.903 | 26.382 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 312 | ALA | 0 | -0.038 | -0.022 | 29.033 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 313 | THR | 0 | -0.028 | -0.020 | 30.652 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 314 | SER | 0 | -0.046 | -0.053 | 28.043 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 315 | TYR | 0 | 0.015 | 0.008 | 22.533 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 316 | LYS | 1 | 0.992 | 1.001 | 26.367 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 317 | LYS | 1 | 0.929 | 0.981 | 28.615 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 318 | LEU | 0 | 0.032 | 0.023 | 23.276 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 319 | ILE | 0 | 0.025 | 0.004 | 22.526 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 320 | THR | 0 | -0.033 | -0.026 | 24.917 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 321 | SER | 0 | -0.060 | -0.040 | 25.610 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 322 | ILE | 0 | -0.068 | -0.033 | 19.773 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 323 | GLU | -1 | -0.957 | -0.986 | 22.890 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 324 | ASN | 0 | -0.037 | -0.006 | 24.649 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 325 | HIS | 0 | 0.020 | 0.019 | 21.077 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 326 | PRO | 0 | 0.030 | 0.012 | 23.544 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 327 | SER | 0 | 0.007 | 0.018 | 18.728 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 328 | LYS | 1 | 1.013 | 0.984 | 17.640 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 329 | ALA | 0 | 0.031 | 0.021 | 14.620 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 330 | VAL | 0 | 0.073 | 0.026 | 14.762 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 331 | GLN | 0 | -0.012 | -0.006 | 16.505 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 332 | ALA | 0 | -0.009 | 0.000 | 13.596 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 333 | VAL | 0 | 0.043 | 0.031 | 11.564 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 334 | LEU | 0 | -0.011 | -0.014 | 13.399 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 335 | LYS | 1 | 0.907 | 0.944 | 16.639 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 336 | SER | 0 | -0.003 | 0.025 | 10.725 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 337 | PHE | 0 | -0.021 | -0.012 | 11.625 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 338 | LEU | 0 | 0.012 | -0.011 | 15.302 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 339 | GLY | 0 | -0.017 | -0.017 | 17.071 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 340 | LYS | 1 | 0.889 | 0.972 | 13.010 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 341 | ILE | 0 | -0.052 | -0.035 | 15.822 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 342 | TYR | 0 | 0.028 | 0.030 | 19.253 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 343 | LYS | 1 | 0.917 | 0.966 | 21.566 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 344 | ARG | 1 | 0.749 | 0.894 | 20.146 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 345 | GLN | 0 | 0.030 | 0.000 | 21.812 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 346 | LYS | 1 | 0.965 | 1.010 | 18.046 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |