![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: KGKJ3
Calculation Name: 3ZPJ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3ZPJ
Chain ID: A
UniProt ID: B6YTT4
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 | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 355 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5337690.500473 |
---|---|
FMO2-HF: Nuclear repulsion | 5195319.89562 |
FMO2-HF: Total energy | -142370.604854 |
FMO2-MP2: Total energy | -142785.018004 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F034428/ligand_interaction/ligand_F034428.png)
Ligand Interaction
![ligand interaction](./Kdata/F034428/ligand_interaction/ligand_interaction_F034428.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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-4.883 | 0.433 | 0.83 | -2.319 | -3.826 | 0.008 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | 3 | THR | 0 | 0.054 | 0.040 | 3.073 | -3.034 | 0.021 | 0.200 | -1.502 | -1.753 | 0.007 |
4 | A | 4 | LEU | 0 | 0.013 | -0.006 | 2.600 | -3.986 | -1.944 | 0.631 | -0.767 | -1.906 | 0.001 |
5 | A | 5 | GLU | -1 | -0.990 | -0.982 | 4.432 | -1.936 | -1.717 | -0.001 | -0.050 | -0.167 | 0.000 |
6 | A | 6 | GLU | -1 | -0.922 | -0.976 | 6.258 | 0.911 | 0.911 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ILE | 0 | 0.000 | 0.004 | 7.394 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ASN | 0 | 0.000 | -0.005 | 7.221 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | LEU | 0 | -0.029 | 0.008 | 10.112 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | LEU | 0 | 0.014 | -0.012 | 12.063 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | VAL | 0 | 0.019 | 0.019 | 13.112 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLU | -1 | -0.975 | -0.968 | 14.292 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ARG | 1 | 0.811 | 0.903 | 16.175 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLY | 0 | 0.029 | 0.012 | 18.028 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | TYR | 0 | -0.074 | -0.032 | 17.301 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | TYR | 0 | 0.040 | 0.000 | 17.027 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLU | -1 | -0.910 | -0.953 | 17.119 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLU | -1 | -0.925 | -0.976 | 15.993 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ALA | 0 | -0.015 | -0.005 | 12.937 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | LEU | 0 | 0.021 | -0.002 | 12.691 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ALA | 0 | -0.008 | 0.001 | 14.585 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | LYS | 1 | 0.869 | 0.938 | 9.276 | -0.979 | -0.979 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | VAL | 0 | -0.018 | 0.007 | 9.924 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | TYR | 0 | -0.033 | -0.027 | 10.368 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLU | -1 | -0.959 | -0.977 | 8.915 | 0.950 | 0.950 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | ILE | 0 | -0.067 | -0.020 | 5.898 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLU | -1 | -0.959 | -0.978 | 7.022 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASP | -1 | -0.856 | -0.939 | 8.223 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | PRO | 0 | 0.018 | 0.004 | 9.939 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ILE | 0 | 0.030 | 0.028 | 12.058 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | GLU | -1 | -0.930 | -0.963 | 5.945 | 1.895 | 1.895 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | GLN | 0 | -0.035 | -0.028 | 9.356 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | VAL | 0 | 0.002 | 0.008 | 10.840 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | GLN | 0 | -0.004 | 0.008 | 10.300 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.046 | -0.014 | 7.758 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LEU | 0 | 0.007 | 0.006 | 10.616 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | THR | 0 | 0.015 | -0.027 | 14.085 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | LYS | 1 | 0.919 | 0.970 | 8.898 | -1.013 | -1.013 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ILE | 0 | 0.003 | -0.002 | 12.268 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | VAL | 0 | 0.021 | 0.016 | 14.927 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | VAL | 0 | 0.017 | 0.009 | 17.145 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | THR | 0 | -0.054 | -0.034 | 14.933 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ILE | 0 | -0.029 | 0.004 | 18.011 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | TYR | 0 | 0.033 | -0.002 | 20.381 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | GLN | 0 | -0.077 | -0.034 | 19.551 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | HIS | 0 | -0.082 | -0.049 | 18.485 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ASP | -1 | -0.942 | -0.962 | 22.657 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | GLY | 0 | -0.006 | 0.011 | 21.982 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | PRO | 0 | -0.034 | -0.019 | 21.531 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | MET | 0 | 0.041 | 0.015 | 23.666 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLU | -1 | -0.934 | -0.966 | 25.524 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | TRP | 0 | 0.012 | -0.007 | 21.026 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ILE | 0 | -0.005 | -0.007 | 21.619 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | PRO | 0 | -0.004 | -0.004 | 22.621 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | SER | 0 | 0.018 | 0.016 | 22.978 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ILE | 0 | 0.046 | 0.029 | 17.246 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | MET | 0 | -0.006 | 0.000 | 19.344 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | GLU | -1 | -0.935 | -0.962 | 21.397 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ASP | -1 | -0.889 | -0.934 | 17.979 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ALA | 0 | -0.023 | -0.017 | 17.295 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | MET | 0 | -0.021 | -0.023 | 18.243 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | TYR | 0 | -0.074 | -0.035 | 20.008 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ILE | 0 | 0.007 | -0.001 | 14.534 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | ALA | 0 | 0.057 | 0.037 | 18.432 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | LYS | 1 | 0.958 | 0.980 | 19.952 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | LYS | 1 | 0.877 | 0.925 | 20.309 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | 0.008 | 0.024 | 16.603 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ARG | 1 | 0.842 | 0.922 | 20.411 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ASP | -1 | -0.811 | -0.908 | 20.359 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | PRO | 0 | 0.066 | 0.040 | 21.691 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ALA | 0 | 0.052 | 0.030 | 20.684 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | 0.019 | -0.010 | 17.031 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | LYS | 1 | 0.784 | 0.893 | 18.599 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ALA | 0 | 0.046 | 0.041 | 21.022 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | VAL | 0 | -0.012 | -0.005 | 15.629 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ALA | 0 | 0.007 | -0.003 | 17.369 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | TYR | 0 | 0.009 | -0.014 | 18.284 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | SER | 0 | 0.011 | 0.002 | 19.491 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ILE | 0 | -0.068 | -0.026 | 14.238 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ILE | 0 | -0.013 | -0.011 | 18.126 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ALA | 0 | 0.003 | 0.006 | 20.703 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | SER | 0 | 0.005 | -0.005 | 18.905 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | THR | 0 | -0.039 | -0.015 | 17.917 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | LEU | 0 | 0.025 | 0.007 | 20.971 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | ALA | 0 | 0.017 | 0.010 | 24.354 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ILE | 0 | -0.079 | -0.028 | 20.416 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | MET | 0 | -0.117 | -0.055 | 23.374 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | GLU | -1 | -0.955 | -0.967 | 26.004 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | TYR | 0 | -0.033 | -0.008 | 26.872 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | GLU | -1 | -0.937 | -0.979 | 29.062 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | GLU | -1 | -0.969 | -0.986 | 30.777 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.876 | -0.944 | 28.665 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ALA | 0 | -0.002 | -0.003 | 26.488 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | MET | 0 | -0.018 | -0.011 | 27.302 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASP | -1 | -0.844 | -0.904 | 29.897 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PHE | 0 | -0.012 | -0.028 | 24.069 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | PHE | 0 | 0.029 | -0.008 | 22.867 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ASN | 0 | -0.021 | -0.011 | 26.782 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ARG | 1 | 0.845 | 0.945 | 26.746 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ALA | 0 | -0.041 | -0.020 | 23.814 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ILE | 0 | -0.019 | -0.012 | 25.582 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ASP | -1 | -0.941 | -0.970 | 28.277 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | GLU | -1 | -0.933 | -0.981 | 25.221 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | ALA | 0 | 0.008 | -0.001 | 25.721 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ASN | 0 | -0.113 | -0.069 | 26.813 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | GLU | -1 | -0.882 | -0.934 | 28.661 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ILE | 0 | -0.110 | -0.045 | 24.190 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | GLU | -1 | -0.925 | -0.950 | 28.236 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | SER | 0 | -0.015 | -0.011 | 26.131 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | PRO | 0 | 0.066 | 0.031 | 27.581 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ILE | 0 | -0.010 | -0.016 | 24.123 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | GLU | -1 | -0.935 | -0.972 | 22.184 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | LYS | 1 | 0.943 | 0.978 | 23.408 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | GLY | 0 | 0.030 | 0.010 | 25.002 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | MET | 0 | -0.050 | -0.021 | 19.602 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | VAL | 0 | 0.026 | 0.021 | 20.496 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | LEU | 0 | 0.038 | 0.013 | 21.552 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | SER | 0 | -0.008 | 0.000 | 21.493 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | THR | 0 | -0.048 | -0.010 | 16.995 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | LEU | 0 | 0.031 | 0.018 | 19.213 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ALA | 0 | 0.009 | 0.004 | 21.838 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | TYR | 0 | -0.051 | -0.031 | 15.258 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | HIS | 0 | 0.003 | -0.016 | 15.642 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | LEU | 0 | 0.029 | 0.024 | 20.335 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ALA | 0 | -0.014 | -0.008 | 22.081 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | ILE | 0 | -0.082 | -0.036 | 17.590 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | ALA | 0 | -0.016 | -0.015 | 20.991 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLY | 0 | -0.017 | 0.015 | 23.669 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | TYR | 0 | -0.014 | -0.011 | 26.133 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | PRO | 0 | 0.023 | 0.008 | 27.297 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ASP | -1 | -0.879 | -0.956 | 28.319 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | ASN | 0 | 0.033 | 0.010 | 29.083 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ALA | 0 | 0.014 | 0.007 | 25.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | LEU | 0 | -0.013 | -0.016 | 26.950 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | GLU | -1 | -0.918 | -0.943 | 29.046 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | 0.026 | 0.013 | 25.887 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | PHE | 0 | 0.001 | -0.016 | 21.475 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ASN | 0 | -0.035 | -0.021 | 26.836 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | ILE | 0 | 0.067 | 0.055 | 29.822 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ALA | 0 | -0.047 | -0.001 | 25.394 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | PHE | 0 | -0.034 | -0.040 | 27.503 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ASP | -1 | -0.895 | -0.966 | 28.871 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | THR | 0 | -0.077 | -0.058 | 28.869 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ILE | 0 | -0.027 | -0.007 | 24.872 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | ILE | 0 | -0.052 | -0.017 | 29.376 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLY | 0 | 0.018 | 0.020 | 32.214 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | ALA | 0 | -0.027 | 0.000 | 31.566 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | GLU | -1 | -0.965 | -0.987 | 33.528 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | THR | 0 | -0.020 | -0.004 | 30.513 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | SER | 0 | -0.042 | -0.028 | 32.556 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | TYR | 0 | 0.013 | -0.003 | 31.529 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | THR | 0 | 0.036 | -0.006 | 29.002 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | HIS | 0 | 0.043 | 0.021 | 26.882 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | LYS | 1 | 0.878 | 0.951 | 26.339 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | VAL | 0 | -0.013 | 0.002 | 25.571 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | ASP | -1 | -0.881 | -0.946 | 21.532 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | GLY | 0 | -0.001 | -0.004 | 21.910 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | ILE | 0 | 0.028 | 0.002 | 22.928 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | LEU | 0 | -0.005 | -0.003 | 21.969 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | ARG | 1 | 0.954 | 0.984 | 13.202 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | ILE | 0 | 0.019 | 0.014 | 19.744 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | GLY | 0 | 0.036 | 0.024 | 22.196 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | ASP | -1 | -0.873 | -0.935 | 17.189 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | LEU | 0 | -0.059 | -0.034 | 16.046 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | LEU | 0 | -0.008 | 0.010 | 19.222 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | GLU | -1 | -0.825 | -0.901 | 20.305 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | LYS | 1 | 0.913 | 0.958 | 12.791 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | ALA | 0 | 0.059 | 0.029 | 18.695 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | GLY | 0 | 0.068 | 0.039 | 21.116 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | ASP | -1 | -0.872 | -0.913 | 19.436 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | THR | 0 | -0.145 | -0.072 | 18.241 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | LEU | 0 | 0.051 | 0.040 | 21.159 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | PRO | 0 | 0.012 | 0.012 | 24.927 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | SER | 0 | 0.005 | -0.015 | 28.003 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | ASN | 0 | -0.044 | -0.020 | 29.996 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | GLU | -1 | -0.859 | -0.931 | 28.880 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | ALA | 0 | -0.029 | -0.009 | 26.265 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | MET | 0 | -0.042 | -0.026 | 27.718 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | ASP | -1 | -0.869 | -0.943 | 30.265 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | PHE | 0 | -0.011 | 0.007 | 24.963 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | TYR | 0 | -0.028 | -0.034 | 23.185 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | LYS | 1 | 0.887 | 0.947 | 27.238 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | MET | 0 | 0.054 | 0.052 | 27.899 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | ALA | 0 | 0.035 | 0.015 | 24.237 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.020 | -0.011 | 26.151 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | ASP | -1 | -0.912 | -0.963 | 28.434 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ILE | 0 | -0.013 | 0.002 | 25.497 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | PHE | 0 | -0.055 | -0.052 | 21.485 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | ASP | -1 | -0.949 | -0.967 | 27.097 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | LYS | 1 | 0.881 | 0.938 | 30.730 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | LEU | 0 | -0.020 | -0.006 | 26.687 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | HIS | 0 | -0.058 | -0.012 | 28.418 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | VAL | 0 | -0.005 | 0.014 | 23.769 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ASN | 0 | 0.076 | 0.005 | 26.206 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLN | 0 | -0.068 | -0.026 | 23.137 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | ARG | 1 | 0.927 | 0.949 | 19.890 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ALA | 0 | 0.058 | 0.038 | 23.671 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | ALA | 0 | 0.021 | 0.017 | 27.042 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | ILE | 0 | -0.039 | -0.019 | 21.734 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | VAL | 0 | 0.045 | 0.022 | 23.761 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | GLU | -1 | -0.901 | -0.939 | 25.908 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | LYS | 1 | 0.941 | 0.965 | 26.215 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | LYS | 1 | 0.715 | 0.818 | 19.805 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | ILE | 0 | 0.008 | 0.018 | 26.953 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | GLU | -1 | -0.951 | -0.968 | 30.122 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | LEU | 0 | -0.044 | 0.013 | 26.442 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | ALA | 0 | 0.012 | 0.000 | 28.619 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LYS | 1 | 0.917 | 0.945 | 30.331 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | THR | 0 | -0.114 | -0.081 | 33.475 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | VAL | 0 | -0.044 | -0.032 | 31.060 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | TYR | 0 | 0.010 | 0.025 | 31.687 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | ASP | -1 | -0.870 | -0.944 | 33.330 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | VAL | 0 | -0.039 | -0.009 | 32.406 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | GLY | 0 | 0.014 | 0.024 | 29.885 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | LEU | 0 | -0.032 | -0.031 | 26.847 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | PRO | 0 | 0.099 | 0.071 | 22.211 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | GLN | 0 | 0.040 | -0.002 | 22.069 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | ILE | 0 | -0.054 | -0.026 | 23.052 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | ARG | 1 | 0.839 | 0.903 | 24.739 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | ALA | 0 | 0.054 | 0.025 | 20.233 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ALA | 0 | -0.061 | -0.033 | 22.290 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | LEU | 0 | 0.027 | 0.015 | 23.922 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | LEU | 0 | 0.011 | 0.024 | 21.740 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | LYS | 1 | 0.876 | 0.942 | 18.391 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | GLY | 0 | 0.028 | 0.019 | 23.237 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | LYS | 1 | 0.863 | 0.934 | 22.023 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | ASN | 0 | 0.079 | 0.009 | 26.005 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | HIS | 0 | 0.071 | 0.035 | 29.512 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | TYR | 0 | -0.013 | -0.001 | 22.826 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | ALA | 0 | 0.059 | 0.024 | 27.464 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | LEU | 0 | 0.023 | 0.008 | 28.508 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | ALA | 0 | -0.050 | -0.017 | 29.202 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | ILE | 0 | -0.024 | -0.012 | 25.341 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ILE | 0 | 0.004 | 0.002 | 29.804 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | LYS | 1 | 0.917 | 0.957 | 32.892 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.932 | 0.981 | 27.811 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | LYS | 1 | 0.910 | 0.943 | 27.823 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | TYR | 0 | 0.052 | 0.045 | 31.792 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | SER | 0 | 0.014 | -0.008 | 36.552 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLY | 0 | 0.016 | 0.000 | 40.145 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | VAL | 0 | 0.025 | 0.010 | 42.466 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | MET | 0 | 0.047 | 0.023 | 36.879 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | ARG | 1 | 0.879 | 0.962 | 37.616 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | LEU | 0 | 0.002 | 0.017 | 38.884 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ILE | 0 | 0.002 | -0.009 | 38.389 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | GLY | 0 | 0.069 | 0.028 | 36.150 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | GLU | -1 | -0.869 | -0.943 | 35.813 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | LEU | 0 | -0.028 | -0.018 | 37.427 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | GLU | -1 | -0.835 | -0.933 | 35.574 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | VAL | 0 | 0.014 | 0.001 | 32.133 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | ALA | 0 | -0.008 | -0.001 | 34.582 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | LEU | 0 | -0.021 | -0.021 | 37.371 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | TRP | 0 | 0.049 | 0.016 | 29.183 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | MET | 0 | -0.057 | -0.031 | 32.899 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | LYS | 1 | 0.840 | 0.944 | 34.480 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | ARG | 1 | 0.904 | 0.948 | 35.209 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | VAL | 0 | -0.050 | 0.000 | 30.483 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | ASN | 0 | -0.050 | -0.023 | 33.548 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ASN | 0 | 0.043 | 0.029 | 32.266 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | MET | 0 | 0.009 | -0.032 | 35.577 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | GLU | -1 | -0.875 | -0.933 | 34.605 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | TYR | 0 | -0.045 | -0.031 | 37.561 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | LEU | 0 | -0.058 | -0.028 | 38.549 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | ASP | -1 | -0.818 | -0.903 | 39.488 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | VAL | 0 | -0.069 | -0.032 | 36.077 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | VAL | 0 | -0.034 | -0.025 | 39.369 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | ASP | -1 | -0.936 | -0.955 | 42.380 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LYN | 0 | 0.071 | 0.022 | 38.150 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | ALA | 0 | -0.002 | -0.005 | 40.822 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | PHE | 0 | -0.121 | -0.078 | 42.353 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | GLU | -1 | -0.959 | -0.978 | 45.697 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | CYS | 0 | -0.148 | -0.063 | 42.529 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 274 | GLU | -1 | -0.869 | -0.913 | 46.345 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 275 | SER | 0 | -0.042 | -0.033 | 48.123 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 276 | PRO | 0 | -0.014 | 0.005 | 45.725 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 277 | ARG | 1 | 0.963 | 0.983 | 48.713 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 278 | PHE | 0 | 0.029 | 0.001 | 46.513 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 279 | THR | 0 | 0.023 | 0.019 | 47.530 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 280 | ASP | -1 | -0.703 | -0.860 | 49.800 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 281 | VAL | 0 | 0.044 | 0.027 | 45.716 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 282 | ASN | 0 | 0.018 | 0.000 | 44.409 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 283 | VAL | 0 | 0.035 | 0.022 | 46.777 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 284 | GLN | 0 | -0.039 | -0.038 | 48.568 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 285 | HIS | 0 | -0.021 | -0.005 | 39.852 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 286 | ILE | 0 | 0.050 | 0.023 | 44.602 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 287 | ALA | 0 | -0.012 | -0.004 | 45.877 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 288 | ARG | 1 | 0.943 | 0.983 | 42.562 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 289 | LEU | 0 | 0.032 | 0.020 | 39.910 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 290 | LEU | 0 | -0.024 | -0.016 | 43.588 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 291 | THR | 0 | -0.033 | -0.028 | 46.036 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 292 | GLU | -1 | -0.888 | -0.939 | 41.537 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 293 | LEU | 0 | 0.005 | 0.007 | 40.246 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 294 | GLY | 0 | -0.018 | 0.004 | 43.589 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 295 | ASN | 0 | 0.008 | -0.001 | 46.864 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 296 | LEU | 0 | 0.060 | 0.007 | 48.465 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 297 | ARG | 1 | 0.961 | 0.996 | 51.591 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 298 | ARG | 1 | 0.908 | 0.943 | 48.118 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 299 | ALA | 0 | 0.061 | 0.038 | 49.403 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 300 | LEU | 0 | 0.017 | 0.014 | 50.880 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 301 | LYS | 1 | 0.878 | 0.937 | 53.250 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 302 | PHE | 0 | 0.047 | 0.024 | 49.395 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 303 | ALA | 0 | 0.059 | 0.026 | 52.697 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 304 | LYS | 1 | 0.860 | 0.923 | 54.015 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 305 | GLU | -1 | -0.927 | -0.954 | 54.820 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 306 | ILE | 0 | -0.092 | -0.016 | 52.002 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 307 | GLN | 0 | 0.023 | -0.007 | 55.075 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 308 | ASN | 0 | 0.000 | 0.011 | 54.570 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 309 | ILE | 0 | 0.026 | 0.009 | 56.620 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 310 | HIS | 0 | 0.054 | 0.023 | 56.127 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 311 | LYS | 1 | 0.904 | 0.939 | 49.735 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 312 | ARG | 1 | 0.886 | 0.949 | 53.742 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 313 | SER | 0 | 0.016 | 0.000 | 56.006 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 314 | GLU | -1 | -0.880 | -0.938 | 51.676 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 315 | ALA | 0 | -0.007 | -0.008 | 51.862 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 316 | LEU | 0 | -0.016 | -0.013 | 52.844 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 317 | LYS | 1 | 0.946 | 0.991 | 54.473 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 318 | ALA | 0 | 0.012 | 0.006 | 50.373 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 319 | ILE | 0 | -0.011 | -0.003 | 52.092 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 320 | ALA | 0 | 0.018 | 0.004 | 53.346 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 321 | LEU | 0 | -0.001 | 0.002 | 52.889 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 322 | GLU | -1 | -0.921 | -0.967 | 49.225 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 323 | LEU | 0 | -0.067 | -0.054 | 52.402 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 324 | VAL | 0 | 0.016 | 0.019 | 55.401 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 325 | ARG | 1 | 0.955 | 0.989 | 50.001 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 326 | ARG | 1 | 0.850 | 0.947 | 49.515 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 327 | LYS | 1 | 0.958 | 0.979 | 54.077 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 328 | LYS | 1 | 0.912 | 0.946 | 53.976 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 329 | PHE | 0 | 0.083 | 0.021 | 59.037 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 330 | GLU | -1 | -0.990 | -0.975 | 61.668 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 331 | GLU | -1 | -0.878 | -0.949 | 60.198 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 332 | VAL | 0 | -0.036 | -0.013 | 59.218 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 333 | LYS | 1 | 0.949 | 0.972 | 61.482 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 334 | LYS | 1 | 1.023 | 1.012 | 64.004 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 335 | ILE | 0 | -0.020 | -0.001 | 57.847 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 336 | ILE | 0 | 0.021 | 0.010 | 60.074 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 337 | GLU | -1 | -0.975 | -0.987 | 62.484 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 338 | SER | 0 | -0.067 | -0.034 | 62.017 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 339 | ILE | 0 | -0.074 | -0.019 | 59.472 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 340 | PRO | 0 | -0.034 | -0.023 | 60.423 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 341 | ASP | -1 | -0.842 | -0.930 | 60.598 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 342 | PRO | 0 | 0.003 | 0.005 | 62.597 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 343 | LYS | 1 | 1.001 | 1.000 | 60.226 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 344 | ILE | 0 | 0.018 | 0.008 | 56.700 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 345 | ARG | 1 | 0.869 | 0.940 | 60.252 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 346 | GLU | -1 | -0.902 | -0.955 | 62.454 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 347 | GLU | -1 | -0.932 | -0.973 | 57.934 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 348 | ALA | 0 | -0.010 | -0.016 | 58.429 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 349 | LEU | 0 | -0.030 | -0.017 | 59.405 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 350 | ASN | 0 | -0.024 | -0.003 | 61.154 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 351 | GLU | -1 | -0.913 | -0.953 | 55.161 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 352 | ILE | 0 | -0.060 | -0.037 | 58.061 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 353 | GLY | 0 | -0.056 | -0.021 | 59.955 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 354 | THR | 0 | -0.058 | -0.011 | 55.628 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 355 | ILE | 0 | -0.035 | -0.023 | 58.910 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 356 | GLU | -1 | -0.946 | -0.973 | 55.122 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |