FMODB ID: 6684Z
Calculation Name: 1M4U-A-Xray372
Preferred Name:
Target Type:
Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose
ligand 3-letter code: NAG
PDB ID: 1M4U
Chain ID: A
UniProt ID: P18075
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 | 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 | 195 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1971830.815215 |
---|---|
FMO2-HF: Nuclear repulsion | 1890174.598705 |
FMO2-HF: Total energy | -81656.21651 |
FMO2-MP2: Total energy | -81887.747602 |
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:27:MET)
Summations of interaction energy for
fragment #1(A:27: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. |
-3.358 | -1.023 | 3.585 | -2.854 | -3.067 | -0.002 |
Interaction energy analysis for fragmet #1(A:27: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 | 29 | HIS | 0 | 0.018 | 0.013 | 3.112 | -3.446 | -1.335 | 0.012 | -0.938 | -1.186 | 0.002 |
4 | A | 30 | TYR | 0 | 0.016 | -0.007 | 3.260 | -2.234 | -1.106 | 0.033 | -0.649 | -0.512 | -0.005 |
5 | A | 31 | LEU | 0 | 0.005 | 0.017 | 5.343 | 0.033 | 0.136 | -0.001 | -0.001 | -0.101 | 0.000 |
6 | A | 32 | HIS | 0 | -0.037 | -0.011 | 1.750 | 2.208 | 1.201 | 3.541 | -1.266 | -1.268 | 0.001 |
7 | A | 33 | ILE | 0 | 0.007 | -0.012 | 6.908 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 34 | ARG | 1 | 0.936 | 0.974 | 9.502 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 35 | PRO | 0 | 0.004 | 0.017 | 9.101 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 36 | ALA | 0 | 0.054 | 0.016 | 6.919 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 37 | PRO | 0 | -0.064 | -0.006 | 9.039 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 38 | SER | 0 | 0.022 | -0.022 | 10.686 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 39 | ASP | -1 | -0.891 | -0.952 | 12.706 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 40 | ASN | 0 | -0.084 | -0.025 | 14.617 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 41 | LEU | 0 | -0.034 | 0.068 | 16.913 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 42 | PRO | 0 | -0.009 | -0.077 | 20.574 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 43 | LEU | 0 | 0.034 | -0.018 | 19.743 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 44 | VAL | 0 | -0.022 | 0.017 | 22.815 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 45 | ASP | -1 | -0.772 | -0.848 | 23.977 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 46 | LEU | 0 | -0.015 | -0.016 | 23.469 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 47 | ILE | 0 | 0.017 | 0.020 | 25.630 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 48 | GLU | -1 | -0.812 | -0.891 | 27.254 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 49 | HIS | 0 | 0.052 | 0.005 | 29.654 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 50 | PRO | 0 | 0.026 | 0.010 | 31.592 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 51 | ASP | -1 | -0.861 | -0.915 | 34.607 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 52 | PRO | 0 | -0.001 | -0.025 | 35.941 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 53 | ILE | 0 | -0.103 | -0.021 | 35.305 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 54 | PHE | 0 | -0.043 | -0.033 | 31.211 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 55 | ASP | -1 | -0.843 | -0.913 | 34.502 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 56 | PRO | 0 | 0.001 | 0.003 | 35.719 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 57 | LYS | 1 | 0.941 | 0.948 | 38.172 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 58 | GLU | -1 | -0.889 | -0.966 | 41.959 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 59 | LYS | 1 | 0.926 | 0.979 | 42.136 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 60 | ASP | -1 | -0.960 | -0.979 | 40.030 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 61 | LEU | 0 | 0.014 | 0.010 | 38.977 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 62 | ASN | 0 | 0.048 | 0.022 | 41.716 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 63 | GLU | -1 | -0.858 | -0.958 | 42.126 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 64 | THR | 0 | -0.016 | 0.014 | 42.336 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 65 | LEU | 0 | 0.043 | 0.022 | 41.357 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 66 | LEU | 0 | 0.010 | 0.022 | 37.385 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 67 | ARG | 1 | 0.967 | 0.969 | 37.924 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 68 | SER | 0 | -0.099 | -0.031 | 39.240 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 69 | LEU | 0 | -0.033 | -0.018 | 34.731 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 70 | LEU | 0 | -0.038 | -0.016 | 32.145 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 71 | GLY | 0 | 0.039 | 0.019 | 34.275 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 72 | GLY | 0 | -0.038 | -0.025 | 35.285 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 73 | HIS | 0 | -0.022 | -0.015 | 28.692 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 74 | TYR | 0 | -0.047 | -0.024 | 32.797 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 75 | ASP | -1 | -0.782 | -0.921 | 33.134 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 76 | PRO | 0 | -0.027 | 0.000 | 35.383 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 77 | GLY | 0 | -0.015 | 0.001 | 36.873 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 78 | PHE | 0 | -0.074 | -0.067 | 31.250 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 79 | MET | 0 | -0.003 | 0.041 | 32.042 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 80 | ALA | 0 | 0.006 | -0.006 | 35.825 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 81 | THR | 0 | -0.003 | -0.019 | 38.534 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 82 | SER | 0 | -0.042 | -0.039 | 40.914 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 83 | PRO | 0 | -0.035 | -0.001 | 39.430 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 84 | PRO | 0 | 0.028 | 0.038 | 40.712 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 85 | GLU | -1 | -0.871 | -0.944 | 38.854 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 86 | ASP | -1 | -0.862 | -0.893 | 42.602 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 87 | ARG | 1 | 0.884 | 0.938 | 45.451 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 88 | PRO | 0 | -0.002 | -0.016 | 48.986 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 96 | GLY | 0 | 0.021 | -0.003 | 45.267 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 97 | GLY | 0 | 0.072 | 0.041 | 43.953 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 98 | ALA | 0 | -0.056 | -0.037 | 40.098 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 99 | GLU | -1 | -0.963 | -0.985 | 41.135 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 100 | ASP | -1 | -0.802 | -0.901 | 43.457 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 101 | LEU | 0 | -0.043 | -0.020 | 36.312 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 102 | ALA | 0 | -0.028 | -0.013 | 39.320 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 103 | GLU | -1 | -0.923 | -0.947 | 40.342 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 104 | LEU | 0 | 0.048 | 0.008 | 38.842 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 105 | ASP | -1 | -0.817 | -0.909 | 35.699 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 106 | GLN | 0 | -0.038 | -0.017 | 38.397 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 107 | LEU | 0 | 0.003 | 0.000 | 40.673 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 108 | LEU | 0 | 0.010 | -0.001 | 36.571 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 109 | ARG | 1 | 0.784 | 0.891 | 35.040 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 110 | GLN | 0 | -0.105 | -0.031 | 37.781 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 111 | ARG | 1 | 0.853 | 0.928 | 39.471 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 112 | PRO | 0 | 0.016 | 0.036 | 34.907 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 113 | SER | 0 | 0.024 | 0.013 | 32.871 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 114 | GLY | 0 | 0.022 | 0.008 | 31.541 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 115 | ALA | 0 | -0.028 | -0.012 | 31.241 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 116 | MET | 0 | -0.040 | -0.015 | 31.948 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 117 | PRO | 0 | 0.043 | 0.022 | 28.710 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 118 | SER | 0 | 0.067 | 0.023 | 27.396 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 119 | GLU | -1 | -0.913 | -0.945 | 25.534 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 120 | ILE | 0 | -0.034 | -0.011 | 29.787 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 121 | LYS | 1 | 0.967 | 0.952 | 32.989 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 122 | GLY | 0 | -0.053 | -0.025 | 32.896 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 123 | LEU | 0 | 0.017 | 0.013 | 33.847 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 124 | GLU | -1 | -0.895 | -0.963 | 36.212 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 125 | PHE | 0 | -0.027 | 0.003 | 38.296 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 126 | SER | 0 | 0.015 | -0.036 | 39.955 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 127 | GLU | -1 | -0.818 | -0.927 | 39.228 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 128 | GLY | 0 | 0.095 | 0.010 | 42.457 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 129 | LEU | 0 | -0.150 | -0.082 | 45.046 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 130 | ALA | 0 | 0.008 | 0.002 | 44.638 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 131 | GLN | 0 | 0.340 | 0.390 | 39.750 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 132 | GLY | 0 | -0.243 | -0.356 | 42.492 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 133 | LYS | 1 | 0.838 | 0.944 | 44.806 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 134 | LYS | 1 | 1.023 | 1.025 | 46.943 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 135 | GLN | 0 | 0.037 | -0.022 | 46.666 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 136 | ARG | 1 | 0.859 | 1.023 | 44.869 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 137 | LEU | 0 | 0.058 | 0.028 | 43.595 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 138 | SER | 0 | 0.009 | 0.002 | 46.648 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 139 | LYS | 1 | 1.036 | 1.076 | 45.548 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 140 | LYS | 1 | 0.948 | 0.923 | 45.984 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 141 | LEU | 0 | 0.050 | 0.014 | 44.646 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 142 | ARG | 1 | 0.806 | 0.929 | 38.062 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 143 | ARG | 1 | 0.986 | 0.972 | 41.249 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 144 | LYS | 1 | 0.950 | 0.963 | 41.956 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 145 | LEU | 0 | 0.009 | 0.046 | 38.988 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 146 | GLN | 0 | 0.124 | 0.052 | 37.811 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 147 | MET | 0 | -0.066 | -0.020 | 37.582 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 148 | TRP | 0 | 0.053 | 0.031 | 38.580 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 149 | LEU | 0 | 0.022 | -0.004 | 35.248 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 150 | TRP | 0 | -0.009 | 0.002 | 32.816 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 151 | SER | 0 | 0.024 | -0.002 | 34.686 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 152 | GLN | 0 | -0.050 | -0.014 | 35.441 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 153 | THR | 0 | -0.014 | -0.026 | 31.090 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 154 | PHE | 0 | -0.050 | -0.018 | 30.917 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 155 | CYS | 0 | 0.016 | -0.012 | 26.610 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 156 | PRO | 0 | 0.003 | 0.008 | 30.190 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 157 | VAL | 0 | -0.006 | 0.003 | 28.950 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 158 | LEU | 0 | -0.046 | -0.017 | 31.295 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 159 | TYR | 0 | -0.008 | -0.030 | 30.968 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 160 | ALA | 0 | 0.052 | 0.025 | 33.857 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 161 | TRP | 0 | -0.032 | -0.007 | 34.102 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 162 | ASN | 0 | -0.045 | -0.033 | 30.154 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 163 | ASP | -1 | -0.835 | -0.928 | 34.156 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 164 | LEU | 0 | 0.021 | 0.015 | 29.415 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 165 | GLY | 0 | 0.027 | 0.003 | 31.997 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 166 | SER | 0 | -0.041 | -0.029 | 34.523 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 167 | ARG | 1 | 0.759 | 0.867 | 31.221 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 168 | PHE | 0 | 0.006 | -0.008 | 26.818 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 169 | TRP | 0 | 0.025 | 0.039 | 32.566 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 170 | PRO | 0 | 0.078 | -0.032 | 33.901 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 171 | ARG | 1 | 0.836 | 0.939 | 34.381 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 172 | TYR | 0 | 0.014 | 0.045 | 35.101 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 173 | VAL | 0 | -0.017 | -0.008 | 30.496 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 174 | LYS | 1 | 0.912 | 0.972 | 33.382 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 175 | VAL | 0 | 0.009 | 0.002 | 28.841 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 176 | GLY | 0 | 0.011 | 0.002 | 28.942 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 177 | SER | 0 | 0.026 | -0.004 | 28.420 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 178 | CYS | 0 | -0.062 | 0.016 | 24.794 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 179 | PHE | 0 | 0.072 | 0.034 | 29.430 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 180 | SER | 0 | -0.031 | -0.043 | 29.228 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 181 | LYS | 1 | 0.953 | 0.998 | 31.211 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 182 | ARG | 1 | 0.928 | 0.966 | 33.445 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 183 | SER | 0 | -0.002 | -0.037 | 31.493 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 184 | CYS | 0 | -0.019 | 0.013 | 25.539 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 185 | SER | 0 | -0.031 | -0.039 | 30.442 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 186 | VAL | 0 | -0.070 | 0.026 | 32.514 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 187 | PRO | 0 | 0.051 | -0.031 | 33.005 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 188 | GLU | -1 | -0.899 | -0.946 | 33.277 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 189 | GLY | 0 | -0.009 | -0.016 | 30.439 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 190 | MET | 0 | -0.034 | 0.004 | 25.954 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 191 | VAL | 0 | 0.025 | 0.038 | 26.139 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 193 | LYS | 1 | 0.850 | 0.934 | 21.622 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 194 | PRO | 0 | 0.108 | 0.022 | 21.511 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 195 | SER | 0 | -0.097 | -0.044 | 20.558 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 196 | LYS | 1 | 0.941 | 0.967 | 20.221 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 197 | SER | 0 | -0.015 | -0.002 | 20.011 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 198 | VAL | 0 | 0.044 | 0.044 | 21.963 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 199 | HIS | 0 | 0.020 | 0.000 | 18.925 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 200 | LEU | 0 | 0.050 | 0.037 | 24.352 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 201 | THR | 0 | -0.053 | -0.031 | 26.746 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 202 | VAL | 0 | 0.029 | 0.015 | 28.476 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 203 | LEU | 0 | -0.020 | 0.004 | 29.530 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 204 | ARG | 1 | 0.778 | 0.879 | 27.301 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 205 | TRP | 0 | 0.003 | 0.023 | 30.068 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 206 | ARG | 1 | 0.952 | 0.970 | 24.938 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 207 | CYS | 0 | 0.003 | 0.047 | 30.005 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 208 | GLN | 0 | -0.067 | -0.030 | 28.710 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 209 | ARG | 1 | 0.899 | 0.960 | 29.235 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 210 | ARG | 1 | 1.068 | 1.014 | 31.089 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 211 | GLY | 0 | 0.027 | 0.004 | 32.030 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 212 | GLY | 0 | 0.076 | 0.023 | 33.198 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 213 | GLN | 0 | -0.019 | -0.011 | 34.285 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 214 | ARG | 1 | 0.892 | 0.927 | 33.849 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 216 | GLY | 0 | 0.030 | 0.014 | 33.205 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 217 | TRP | 0 | -0.003 | 0.021 | 32.233 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 218 | ILE | 0 | -0.059 | -0.033 | 26.390 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 219 | PRO | 0 | 0.088 | 0.032 | 27.300 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 220 | ILE | 0 | -0.075 | -0.024 | 24.543 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 221 | GLN | 0 | -0.017 | -0.009 | 20.668 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 222 | TYR | 0 | -0.016 | -0.052 | 22.982 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 223 | PRO | 0 | -0.006 | 0.022 | 21.224 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 224 | ILE | 0 | 0.000 | -0.007 | 23.404 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 225 | ILE | 0 | -0.010 | -0.014 | 23.906 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 226 | SER | 0 | 0.025 | -0.004 | 24.661 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 227 | GLU | -1 | -0.944 | -0.967 | 24.795 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 229 | LYS | 1 | 0.957 | 0.970 | 22.537 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 231 | SER | 0 | -0.005 | -0.012 | 22.063 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 232 | CYS | 0 | 0.058 | 0.046 | 22.390 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |