FMODB ID: 1489Z
Calculation Name: 1ML0-A-Xray372
Preferred Name: C-C motif chemokine 2
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 1ML0
Chain ID: A
ChEMBL ID: CHEMBL1649052
UniProt ID: P13500
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 366 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5847119.386352 |
---|---|
FMO2-HF: Nuclear repulsion | 5700145.627824 |
FMO2-HF: Total energy | -146973.758528 |
FMO2-MP2: Total energy | -147389.160723 |
3D Structure
Ligand structure
Ligand Interaction
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:12:HIS)
Summations of interaction energy for
fragment #1(A:12:HIS)
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. |
-3.3 | 1.347 | 0.386 | -2.203 | -2.83 | -0.009 |
Interaction energy analysis for fragmet #1(A:12:HIS)
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 | 14 | SER | 0 | -0.072 | -0.050 | 2.630 | -2.096 | 0.983 | 0.187 | -1.483 | -1.782 | -0.002 |
4 | A | 15 | GLY | 0 | 0.000 | -0.001 | 2.962 | -2.107 | -0.660 | 0.200 | -0.703 | -0.945 | -0.007 |
5 | A | 16 | VAL | 0 | -0.039 | -0.015 | 5.507 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 17 | SER | 0 | 0.046 | 0.040 | 8.230 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 18 | THR | 0 | -0.043 | -0.038 | 10.326 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 19 | GLN | 0 | -0.007 | -0.006 | 13.846 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 20 | SER | 0 | 0.010 | 0.011 | 16.449 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 21 | VAL | 0 | -0.007 | 0.012 | 19.915 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 22 | ASP | -1 | -0.796 | -0.868 | 22.222 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 23 | LEU | 0 | 0.005 | -0.017 | 25.002 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 24 | SER | 0 | -0.022 | -0.022 | 26.905 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 25 | GLN | 0 | -0.161 | -0.085 | 24.730 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 26 | ILE | 0 | 0.010 | 0.020 | 22.297 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 27 | LYS | 1 | 0.913 | 0.955 | 25.542 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 28 | ARG | 1 | 0.770 | 0.835 | 27.106 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 29 | GLY | 0 | 0.086 | 0.050 | 26.727 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 30 | ASP | -1 | -0.906 | -0.963 | 27.593 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 31 | GLU | -1 | -0.820 | -0.886 | 30.636 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 32 | ILE | 0 | 0.037 | 0.016 | 24.936 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 33 | GLN | 0 | -0.008 | -0.006 | 27.156 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 34 | ALA | 0 | -0.037 | -0.006 | 28.323 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 35 | HIS | 1 | 0.830 | 0.879 | 31.404 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 36 | CYS | 0 | -0.081 | -0.033 | 26.731 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 37 | LEU | 0 | -0.026 | -0.007 | 23.495 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 38 | THR | 0 | 0.004 | 0.011 | 27.509 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 39 | PRO | 0 | -0.063 | -0.024 | 30.932 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 40 | ALA | 0 | -0.014 | -0.006 | 33.039 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 41 | GLU | -1 | -0.790 | -0.871 | 35.692 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 42 | THR | 0 | -0.037 | -0.013 | 35.375 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 43 | GLU | -1 | -0.888 | -0.927 | 35.890 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 44 | VAL | 0 | 0.049 | 0.025 | 31.176 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 45 | THR | 0 | -0.021 | -0.024 | 32.687 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 46 | GLU | -1 | -0.865 | -0.937 | 34.317 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 48 | ALA | 0 | 0.035 | 0.010 | 29.784 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 49 | GLY | 0 | -0.050 | -0.025 | 30.564 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 50 | ILE | 0 | -0.089 | -0.040 | 28.985 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 51 | LEU | 0 | 0.045 | 0.015 | 24.590 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 52 | LYS | 1 | 0.980 | 1.013 | 26.841 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 53 | ASP | -1 | -0.841 | -0.880 | 28.791 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 54 | VAL | 0 | -0.004 | -0.016 | 24.531 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 55 | LEU | 0 | 0.027 | -0.001 | 21.957 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 56 | SER | 0 | -0.058 | -0.036 | 23.627 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 57 | LYS | 1 | 0.734 | 0.863 | 25.857 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 58 | ASN | 0 | -0.029 | -0.042 | 20.050 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 59 | LEU | 0 | 0.040 | 0.041 | 18.803 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 60 | HIS | 0 | 0.067 | 0.025 | 14.846 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 61 | GLU | -1 | -0.856 | -0.915 | 17.403 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 62 | LEU | 0 | 0.031 | 0.002 | 18.938 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 63 | GLN | 0 | 0.004 | 0.002 | 11.685 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 64 | GLY | 0 | -0.018 | -0.003 | 16.171 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 65 | LEU | 0 | -0.004 | -0.015 | 18.489 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 66 | CYS | 0 | -0.077 | -0.017 | 14.729 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 67 | ASN | 0 | 0.051 | 0.031 | 17.216 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 68 | VAL | 0 | 0.007 | -0.022 | 13.876 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 69 | LYS | 1 | 0.863 | 0.942 | 8.675 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 70 | ASN | 0 | -0.036 | -0.009 | 10.093 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 71 | LYS | 1 | 0.877 | 0.949 | 4.966 | -0.451 | -0.330 | -0.001 | -0.017 | -0.103 | 0.000 |
60 | A | 72 | MET | 0 | -0.018 | -0.005 | 7.365 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 73 | GLY | 0 | 0.052 | 0.022 | 7.394 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 74 | VAL | 0 | -0.048 | -0.037 | 8.181 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 75 | PRO | 0 | -0.023 | -0.018 | 11.784 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 76 | TRP | 0 | 0.018 | 0.033 | 13.703 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 77 | VAL | 0 | -0.049 | -0.027 | 16.044 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 78 | SER | 0 | 0.022 | -0.002 | 19.588 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 79 | VAL | 0 | -0.059 | -0.026 | 22.188 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 80 | GLU | -1 | -0.877 | -0.947 | 25.627 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 81 | GLU | -1 | -1.044 | -1.025 | 27.726 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 82 | LEU | 0 | -0.086 | -0.050 | 28.788 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 83 | GLY | 0 | 0.032 | 0.038 | 26.466 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 84 | GLN | 0 | -0.057 | -0.030 | 24.485 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 85 | GLU | -1 | -0.737 | -0.813 | 19.260 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 86 | ILE | 0 | -0.029 | -0.047 | 20.115 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 87 | ILE | 0 | 0.000 | 0.022 | 13.992 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 88 | THR | 0 | -0.038 | -0.041 | 16.857 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 89 | GLY | 0 | 0.037 | 0.006 | 15.576 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 90 | ARG | 1 | 0.812 | 0.896 | 16.264 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 91 | LEU | 0 | 0.077 | 0.048 | 14.118 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 92 | PRO | 0 | -0.012 | 0.011 | 12.776 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 93 | PHE | 0 | 0.017 | -0.004 | 16.091 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 94 | PRO | 0 | 0.040 | 0.036 | 17.758 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 95 | SER | 0 | -0.023 | -0.005 | 19.240 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 96 | VAL | 0 | -0.008 | 0.007 | 23.056 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 97 | GLY | 0 | 0.053 | 0.030 | 26.110 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 98 | GLY | 0 | -0.051 | -0.043 | 26.866 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 99 | THR | 0 | 0.000 | -0.003 | 30.558 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 100 | PRO | 0 | 0.010 | 0.007 | 34.015 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 101 | VAL | 0 | -0.043 | -0.019 | 36.307 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 102 | ASN | 0 | -0.063 | -0.032 | 33.158 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 103 | ASP | -1 | -0.812 | -0.894 | 34.521 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 104 | LEU | 0 | -0.018 | -0.015 | 32.142 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 105 | VAL | 0 | -0.023 | -0.010 | 25.880 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 106 | ARG | 1 | 0.811 | 0.867 | 28.278 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 107 | VAL | 0 | -0.053 | -0.018 | 23.162 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 108 | LEU | 0 | 0.029 | 0.010 | 21.853 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 109 | VAL | 0 | -0.047 | -0.015 | 20.069 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 110 | VAL | 0 | 0.020 | 0.004 | 17.068 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 111 | ALA | 0 | 0.017 | 0.027 | 17.000 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 112 | GLU | -1 | -0.831 | -0.925 | 13.611 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 113 | SER | 0 | 0.043 | 0.015 | 13.652 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 114 | ASN | 0 | -0.099 | -0.043 | 10.154 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 115 | THR | 0 | -0.025 | -0.014 | 14.191 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 116 | PRO | 0 | -0.016 | 0.012 | 17.314 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 117 | GLU | -1 | -0.955 | -0.989 | 18.176 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 118 | GLU | -1 | -0.992 | -0.988 | 20.692 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 119 | THR | 0 | -0.069 | -0.043 | 23.178 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 120 | PRO | 0 | 0.005 | 0.014 | 22.811 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 121 | GLU | -1 | -0.965 | -0.979 | 24.860 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 122 | GLU | -1 | -0.930 | -0.968 | 24.219 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 123 | GLU | -1 | -0.966 | -0.989 | 25.526 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 124 | PHE | 0 | -0.017 | -0.008 | 18.036 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 125 | TYR | 0 | 0.009 | -0.002 | 22.236 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 126 | ALA | 0 | -0.017 | -0.011 | 20.495 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 127 | TYR | 0 | -0.007 | 0.014 | 22.470 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 128 | VAL | 0 | -0.002 | -0.006 | 20.347 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 129 | GLU | -1 | -0.859 | -0.921 | 23.069 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 130 | LEU | 0 | -0.001 | -0.014 | 21.480 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 131 | GLN | 0 | 0.024 | 0.026 | 24.495 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 132 | THR | 0 | -0.042 | -0.045 | 25.685 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 133 | GLU | -1 | -0.978 | -0.995 | 28.227 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 134 | LEU | 0 | -0.045 | -0.011 | 30.781 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 135 | TYR | 0 | 0.039 | 0.026 | 32.084 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 136 | THR | 0 | 0.022 | 0.011 | 27.908 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 137 | PHE | 0 | -0.006 | -0.010 | 27.641 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 138 | GLY | 0 | 0.044 | 0.018 | 27.271 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 139 | LEU | 0 | -0.078 | -0.035 | 24.372 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 140 | SER | 0 | 0.027 | 0.014 | 27.499 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 141 | ASP | -1 | -0.837 | -0.938 | 29.166 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 142 | ASP | -1 | -0.944 | -0.967 | 31.224 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 143 | ASN | 0 | -0.074 | -0.032 | 28.687 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 144 | VAL | 0 | -0.027 | -0.008 | 27.214 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 145 | VAL | 0 | -0.045 | -0.030 | 25.987 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 146 | PHE | 0 | 0.007 | -0.031 | 22.810 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 147 | THR | 0 | 0.022 | 0.018 | 24.593 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 148 | SER | 0 | -0.092 | -0.039 | 21.949 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 149 | ASP | -1 | -0.878 | -0.936 | 22.559 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 150 | TYR | 0 | 0.038 | 0.005 | 18.188 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 151 | MET | 0 | -0.024 | -0.005 | 18.145 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 152 | THR | 0 | -0.048 | -0.018 | 19.947 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 153 | VAL | 0 | -0.009 | -0.004 | 20.894 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 154 | TRP | 0 | 0.036 | 0.024 | 20.970 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 155 | MET | 0 | -0.022 | 0.003 | 24.681 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 156 | ILE | 0 | 0.025 | 0.003 | 26.585 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 157 | ASP | -1 | -0.808 | -0.867 | 28.271 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 158 | ILE | 0 | -0.028 | -0.015 | 26.204 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 159 | PRO | 0 | 0.016 | 0.006 | 30.165 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 160 | LYS | 1 | 0.995 | 1.000 | 27.898 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 161 | SER | 0 | -0.063 | -0.021 | 28.220 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 162 | TYR | 0 | -0.015 | -0.023 | 28.417 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 163 | VAL | 0 | -0.017 | 0.002 | 22.995 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 164 | ASP | -1 | -0.704 | -0.841 | 23.191 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 165 | VAL | 0 | -0.032 | -0.029 | 20.550 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 166 | GLY | 0 | 0.017 | 0.011 | 22.617 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 167 | MET | 0 | -0.030 | 0.019 | 22.561 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 168 | LEU | 0 | -0.109 | -0.060 | 20.890 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 169 | THR | 0 | 0.002 | 0.001 | 18.011 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 170 | ARG | 1 | 0.824 | 0.899 | 19.326 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 171 | ALA | 0 | 0.030 | 0.022 | 18.012 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 172 | THR | 0 | 0.014 | 0.011 | 19.773 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 173 | PHE | 0 | -0.003 | -0.011 | 16.731 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 174 | LEU | 0 | -0.002 | -0.011 | 21.688 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 175 | GLU | -1 | -0.823 | -0.893 | 20.807 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 176 | GLN | 0 | -0.120 | -0.097 | 16.337 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 177 | TRP | 0 | -0.003 | 0.001 | 16.289 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 178 | PRO | 0 | 0.086 | 0.035 | 13.124 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 179 | GLY | 0 | 0.001 | -0.005 | 9.631 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 180 | ALA | 0 | 0.001 | 0.005 | 10.661 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 181 | LYS | 1 | 0.753 | 0.870 | 9.724 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 182 | VAL | 0 | 0.029 | 0.018 | 12.718 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 183 | THR | 0 | -0.050 | -0.028 | 14.134 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 184 | VAL | 0 | 0.016 | 0.003 | 15.707 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 185 | MET | 0 | -0.013 | -0.015 | 17.827 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 186 | ILE | 0 | 0.014 | -0.008 | 19.521 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 187 | PRO | 0 | 0.037 | 0.045 | 21.352 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 188 | TYR | 0 | -0.004 | -0.024 | 20.789 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 189 | SER | 0 | -0.016 | -0.022 | 25.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 190 | SER | 0 | 0.034 | 0.022 | 26.532 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 191 | THR | 0 | -0.022 | -0.006 | 26.823 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 192 | PHE | 0 | -0.038 | -0.023 | 18.946 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 193 | THR | 0 | 0.036 | 0.003 | 19.683 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 194 | TRP | 0 | -0.034 | -0.026 | 14.677 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 196 | GLY | 0 | 0.054 | 0.033 | 13.681 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 197 | GLU | -1 | -0.768 | -0.886 | 8.893 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 198 | LEU | 0 | -0.020 | -0.015 | 11.188 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 199 | GLY | 0 | 0.001 | -0.003 | 8.722 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 200 | ALA | 0 | 0.042 | 0.037 | 9.794 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 201 | ILE | 0 | -0.080 | -0.034 | 7.239 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 202 | SER | 0 | 0.062 | 0.011 | 10.235 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 203 | GLU | -1 | -0.846 | -0.886 | 12.822 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 204 | GLU | -1 | -0.999 | -0.993 | 14.407 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 205 | SER | 0 | -0.043 | -0.052 | 10.449 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 206 | ALA | 0 | -0.003 | 0.020 | 11.802 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 207 | PRO | 0 | 0.020 | -0.012 | 10.479 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 208 | GLN | 0 | -0.020 | 0.018 | 5.976 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 209 | PRO | 0 | 0.009 | 0.014 | 7.356 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 210 | SER | 0 | 0.078 | 0.027 | 7.409 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 211 | LEU | 0 | -0.046 | -0.010 | 8.618 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 212 | SER | 0 | -0.007 | -0.017 | 10.733 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 213 | ALA | 0 | -0.025 | -0.009 | 13.579 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 214 | ARG | 1 | 0.875 | 0.911 | 17.049 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 215 | SER | 0 | -0.033 | -0.029 | 20.470 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 216 | PRO | 0 | 0.015 | 0.018 | 23.424 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 217 | VAL | 0 | 0.027 | -0.008 | 26.278 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 218 | CYS | 0 | -0.057 | -0.004 | 28.523 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 219 | LYS | 1 | 0.830 | 0.902 | 28.878 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 220 | ASN | 0 | -0.006 | -0.016 | 32.609 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 221 | SER | 0 | 0.078 | 0.036 | 36.015 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 222 | ALA | 0 | 0.038 | 0.023 | 37.227 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 223 | ARG | 1 | 0.760 | 0.884 | 36.423 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 224 | TYR | 0 | -0.003 | -0.012 | 34.217 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 225 | SER | 0 | 0.003 | -0.005 | 39.705 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 226 | THR | 0 | -0.036 | -0.017 | 42.905 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 227 | SER | 0 | 0.086 | 0.014 | 42.902 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 228 | LYS | 1 | 0.935 | 0.980 | 44.322 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 229 | PHE | 0 | -0.036 | -0.030 | 40.187 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 230 | CYS | 0 | 0.023 | 0.049 | 40.142 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 231 | GLU | -1 | -0.865 | -0.941 | 40.008 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 232 | VAL | 0 | -0.064 | -0.031 | 39.025 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 233 | ASP | -1 | -0.808 | -0.870 | 36.092 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 234 | GLY | 0 | 0.027 | 0.035 | 35.626 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 235 | CYS | 0 | -0.078 | -0.022 | 30.893 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 236 | THR | 0 | 0.072 | 0.005 | 37.984 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 237 | ALA | 0 | 0.022 | 0.000 | 39.921 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 238 | GLU | -1 | -0.926 | -0.955 | 41.574 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 239 | THR | 0 | -0.063 | -0.030 | 36.218 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 240 | GLY | 0 | 0.064 | 0.038 | 36.308 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 241 | MET | 0 | -0.129 | -0.045 | 36.280 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 242 | GLU | -1 | -0.900 | -0.960 | 31.284 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 243 | LYS | 1 | 0.864 | 0.921 | 31.480 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 244 | MET | 0 | -0.019 | -0.018 | 26.391 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 245 | SER | 0 | -0.041 | -0.017 | 25.294 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 246 | LEU | 0 | -0.038 | -0.016 | 19.366 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 247 | LEU | 0 | -0.051 | -0.017 | 18.603 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 248 | THR | 0 | 0.008 | 0.002 | 13.861 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 249 | PRO | 0 | -0.011 | -0.009 | 13.243 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 250 | PHE | 0 | -0.015 | -0.027 | 15.383 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 251 | GLY | 0 | -0.005 | 0.000 | 12.207 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 252 | GLY | 0 | -0.040 | -0.012 | 10.731 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 253 | PRO | 0 | 0.024 | 0.011 | 8.371 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 254 | PRO | 0 | 0.006 | 0.014 | 10.153 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 255 | GLN | 0 | -0.018 | -0.002 | 12.640 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 256 | GLN | 0 | -0.022 | -0.023 | 15.013 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 257 | ALA | 0 | 0.029 | 0.020 | 17.539 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 258 | LYS | 1 | 0.831 | 0.887 | 19.096 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 259 | MET | 0 | 0.009 | 0.017 | 22.368 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 260 | ASN | 0 | 0.055 | 0.031 | 24.914 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 261 | THR | 0 | -0.003 | -0.010 | 28.699 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 263 | PRO | 0 | 0.042 | 0.006 | 31.161 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 265 | TYR | 0 | -0.015 | -0.041 | 34.916 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 266 | TYR | 0 | 0.004 | -0.031 | 37.085 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 267 | LYS | 1 | 0.761 | 0.912 | 34.098 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 268 | TYR | 0 | -0.053 | -0.081 | 34.516 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 269 | SER | 0 | -0.022 | 0.012 | 40.087 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 270 | VAL | 0 | -0.021 | -0.007 | 42.752 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 271 | SER | 0 | -0.081 | -0.043 | 45.587 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 272 | PRO | 0 | -0.003 | -0.012 | 45.841 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 273 | LEU | 0 | 0.010 | 0.016 | 40.715 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 274 | PRO | 0 | -0.001 | 0.001 | 42.223 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 275 | ALA | 0 | 0.011 | 0.030 | 42.617 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 276 | MET | 0 | -0.010 | -0.003 | 37.521 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 277 | ASP | -1 | -0.881 | -0.914 | 38.759 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 278 | HIS | 0 | -0.098 | -0.086 | 33.944 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 279 | LEU | 0 | 0.021 | 0.010 | 33.770 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 280 | ILE | 0 | 0.010 | 0.010 | 28.337 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 281 | LEU | 0 | -0.020 | -0.018 | 27.504 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 282 | ALA | 0 | 0.017 | -0.009 | 23.112 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 283 | ASP | -1 | -0.856 | -0.899 | 23.651 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 284 | LEU | 0 | 0.014 | 0.007 | 16.542 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 285 | ALA | 0 | 0.011 | 0.004 | 19.826 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 286 | GLY | 0 | 0.050 | 0.021 | 17.551 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 287 | LEU | 0 | -0.006 | -0.007 | 17.092 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 288 | ASP | -1 | -0.894 | -0.953 | 18.993 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 289 | SER | 0 | -0.078 | -0.044 | 14.916 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 290 | LEU | 0 | -0.055 | -0.002 | 12.794 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 291 | THR | 0 | 0.021 | -0.005 | 13.175 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 292 | SER | 0 | -0.043 | -0.009 | 12.830 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 293 | PRO | 0 | -0.001 | 0.001 | 14.878 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 294 | VAL | 0 | 0.012 | 0.025 | 15.983 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 295 | TYR | 0 | -0.029 | -0.027 | 17.269 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 296 | VAL | 0 | -0.005 | -0.018 | 19.387 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 297 | MET | 0 | -0.051 | 0.006 | 22.049 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 298 | ALA | 0 | 0.030 | 0.012 | 23.904 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 299 | ALA | 0 | 0.014 | 0.016 | 27.157 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 300 | TYR | 0 | -0.003 | -0.023 | 28.895 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 301 | PHE | 0 | 0.020 | 0.012 | 32.673 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 302 | ASP | -1 | -0.811 | -0.904 | 36.090 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 303 | SER | 0 | -0.064 | -0.022 | 38.586 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 304 | THR | 0 | -0.086 | -0.047 | 41.202 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 305 | HIS | 0 | 0.011 | 0.015 | 43.623 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 306 | GLU | -1 | -0.908 | -0.945 | 42.943 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 307 | ASN | 0 | 0.014 | -0.004 | 46.987 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 308 | PRO | 0 | 0.067 | 0.034 | 48.630 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 309 | VAL | 0 | -0.054 | -0.027 | 49.656 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 310 | ARG | 1 | 0.830 | 0.898 | 46.537 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 311 | PRO | 0 | 0.051 | 0.011 | 43.815 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 312 | SER | 0 | 0.016 | 0.021 | 41.369 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 313 | SER | 0 | 0.052 | 0.034 | 37.910 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 314 | LYS | 1 | 0.854 | 0.907 | 36.055 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 315 | LEU | 0 | -0.029 | -0.002 | 29.595 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 316 | TYR | 0 | 0.001 | 0.000 | 31.979 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 317 | HIS | 0 | 0.046 | 0.004 | 26.185 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 318 | CYS | 0 | -0.095 | -0.012 | 28.237 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 319 | ALA | 0 | 0.017 | -0.001 | 23.251 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 320 | LEU | 0 | -0.039 | 0.001 | 24.753 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 321 | GLN | 0 | 0.002 | -0.031 | 20.747 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 322 | MET | 0 | -0.024 | 0.006 | 21.503 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 323 | THR | 0 | 0.009 | -0.008 | 20.645 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 324 | SER | 0 | 0.036 | 0.024 | 20.899 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 325 | HIS | 0 | -0.025 | -0.027 | 22.548 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 326 | ASP | -1 | -0.919 | -0.959 | 25.277 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 327 | GLY | 0 | -0.027 | -0.011 | 23.444 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 328 | VAL | 0 | -0.038 | -0.009 | 24.522 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 329 | TRP | 0 | -0.017 | 0.000 | 17.585 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 330 | THR | 0 | -0.033 | -0.017 | 24.887 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 331 | SER | 0 | 0.021 | -0.020 | 25.360 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 332 | THR | 0 | -0.036 | 0.014 | 26.017 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 333 | SER | 0 | -0.026 | -0.027 | 28.381 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 334 | SER | 0 | 0.044 | 0.012 | 31.156 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 335 | GLU | -1 | -0.921 | -0.946 | 33.167 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 336 | GLN | 0 | -0.029 | -0.012 | 34.947 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 338 | PRO | 0 | 0.035 | 0.027 | 31.725 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 339 | ILE | 0 | -0.024 | -0.020 | 26.613 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 340 | ARG | 1 | 0.964 | 0.962 | 29.511 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 341 | LEU | 0 | 0.013 | 0.010 | 23.430 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 342 | VAL | 0 | -0.032 | -0.023 | 27.402 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 343 | GLU | -1 | -0.859 | -0.902 | 26.818 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 344 | GLY | 0 | -0.040 | -0.039 | 26.799 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 345 | GLN | 0 | -0.018 | -0.011 | 28.371 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 346 | SER | 0 | 0.012 | -0.006 | 26.456 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 347 | GLN | 0 | 0.055 | 0.018 | 25.480 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 348 | ASN | 0 | 0.059 | 0.044 | 20.896 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 349 | VAL | 0 | -0.030 | -0.028 | 21.927 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 350 | LEU | 0 | 0.029 | 0.050 | 20.681 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 351 | GLN | 0 | 0.030 | 0.002 | 24.040 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 352 | VAL | 0 | 0.040 | 0.038 | 23.891 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 353 | ARG | 1 | 0.848 | 0.927 | 26.906 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 354 | VAL | 0 | 0.036 | 0.012 | 30.658 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 355 | ALA | 0 | 0.068 | 0.037 | 33.297 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 356 | PRO | 0 | 0.046 | 0.026 | 37.032 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 357 | THR | 0 | -0.014 | -0.015 | 38.294 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 358 | SER | 0 | -0.020 | -0.022 | 35.582 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 359 | MET | 0 | -0.038 | 0.016 | 31.096 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 360 | PRO | 0 | 0.023 | 0.018 | 35.785 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 361 | ASN | 0 | -0.019 | -0.005 | 36.891 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 362 | LEU | 0 | -0.045 | -0.021 | 29.894 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 363 | VAL | 0 | -0.005 | 0.001 | 29.583 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 364 | GLY | 0 | 0.023 | -0.012 | 26.938 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 365 | VAL | 0 | -0.030 | -0.009 | 24.322 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 366 | SER | 0 | -0.021 | -0.036 | 19.936 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 367 | LEU | 0 | -0.029 | 0.005 | 17.540 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 368 | MET | 0 | -0.037 | -0.015 | 15.202 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 369 | LEU | 0 | 0.038 | 0.011 | 13.202 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 370 | GLU | -1 | -0.863 | -0.930 | 6.751 | -1.047 | -1.047 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 371 | GLY | 0 | 0.021 | 0.000 | 7.445 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 372 | GLN | 0 | -0.025 | 0.003 | 8.214 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 373 | GLN | 0 | 0.051 | 0.039 | 11.630 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 374 | TYR | 0 | -0.024 | -0.028 | 14.248 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 375 | ARG | 1 | 0.756 | 0.859 | 17.916 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 376 | LEU | 0 | -0.004 | 0.003 | 20.890 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 377 | GLU | -1 | -0.785 | -0.865 | 24.130 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 378 | TYR | 0 | 0.038 | -0.002 | 27.073 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 379 | PHE | 0 | 0.022 | 0.005 | 28.247 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 380 | GLY | 0 | 0.017 | 0.022 | 30.376 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 381 | ASP | -1 | -0.776 | -0.877 | 31.130 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 382 | HIS | 0 | -0.007 | 0.018 | 25.855 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |