FMODB ID: 6NR5Z
Calculation Name: 4YE4-H-Xray372
Preferred Name:
Target Type:
Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose
ligand 3-letter code: NAG
PDB ID: 4YE4
Chain ID: H
UniProt ID: Q69994
Base Structure: X-ray
Registration Date: 2023-06-26
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 | OptAll |
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 | 225 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2328226.014777 |
---|---|
FMO2-HF: Nuclear repulsion | 2241806.520342 |
FMO2-HF: Total energy | -86419.494435 |
FMO2-MP2: Total energy | -86669.535141 |
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(H:2:MET)
Summations of interaction energy for
fragment #1(H:2: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. |
-17.497 | -8.267 | 11.484 | -7.175 | -13.54 | -0.039 |
Interaction energy analysis for fragmet #1(H:2: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 | H | 4 | LEU | 0 | 0.057 | 0.027 | 3.889 | -0.896 | 1.150 | -0.021 | -1.084 | -0.942 | 0.003 |
4 | H | 5 | MET | 0 | -0.038 | -0.023 | 7.074 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | H | 6 | GLN | 0 | 0.035 | 0.006 | 9.947 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | H | 7 | SER | 0 | 0.015 | 0.014 | 13.255 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | H | 8 | GLY | 0 | 0.010 | 0.030 | 16.512 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | H | 9 | GLY | 0 | 0.004 | -0.002 | 19.000 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | H | 10 | VAL | 0 | -0.002 | -0.014 | 21.691 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | H | 11 | MET | 0 | -0.019 | -0.004 | 24.814 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | H | 12 | VAL | 0 | -0.013 | 0.000 | 28.549 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | H | 13 | ARG | 1 | 0.863 | 0.923 | 30.871 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | H | 14 | PRO | 0 | -0.032 | -0.031 | 33.732 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | H | 15 | GLY | 0 | -0.006 | 0.008 | 34.343 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | H | 16 | GLU | -1 | -0.841 | -0.912 | 32.436 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | H | 17 | SER | 0 | -0.023 | -0.016 | 29.366 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | H | 18 | ALA | 0 | -0.006 | -0.001 | 25.237 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | H | 19 | THR | 0 | -0.033 | -0.033 | 20.881 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | H | 20 | LEU | 0 | -0.027 | 0.017 | 18.079 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | H | 21 | SER | 0 | 0.013 | -0.009 | 16.174 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | H | 22 | CYS | 0 | -0.032 | -0.011 | 10.792 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | H | 23 | VAL | 0 | 0.042 | 0.054 | 9.960 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | H | 24 | ALA | 0 | 0.011 | 0.011 | 6.372 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | H | 25 | SER | 0 | -0.046 | -0.031 | 4.545 | 0.439 | 0.623 | -0.001 | -0.056 | -0.127 | 0.000 |
25 | H | 26 | GLY | 0 | 0.061 | 0.017 | 2.434 | -2.372 | -0.796 | 4.621 | -3.391 | -2.806 | -0.013 |
26 | H | 27 | PHE | 0 | 0.017 | 0.014 | 2.158 | -6.327 | -3.962 | 3.495 | -0.993 | -4.867 | -0.016 |
27 | H | 28 | ASP | -1 | -0.810 | -0.895 | 3.964 | 0.102 | 0.236 | 0.003 | -0.043 | -0.095 | 0.000 |
28 | H | 29 | PHE | 0 | 0.019 | 0.009 | 7.420 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | H | 30 | SER | 0 | -0.031 | -0.044 | 8.963 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | H | 31 | ARG | 1 | 0.848 | 0.942 | 9.916 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | H | 32 | ASN | 0 | 0.024 | 0.010 | 6.029 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | H | 33 | GLY | 0 | 0.014 | 0.026 | 8.701 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | H | 34 | PHE | 0 | -0.031 | -0.019 | 6.689 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | H | 35 | GLU | -1 | -0.762 | -0.854 | 10.997 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | H | 36 | TRP | 0 | -0.038 | -0.021 | 13.103 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | H | 37 | LEU | 0 | 0.017 | 0.003 | 13.855 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | H | 38 | ARG | 1 | 0.819 | 0.910 | 16.936 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | H | 39 | GLN | 0 | 0.045 | 0.021 | 19.227 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | H | 40 | GLY | 0 | 0.035 | 0.015 | 21.118 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | H | 41 | PRO | 0 | 0.014 | 0.005 | 24.769 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | H | 42 | GLY | 0 | 0.007 | -0.002 | 26.999 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | H | 43 | LYS | 1 | 0.859 | 0.970 | 24.733 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | H | 44 | GLY | 0 | 0.021 | 0.007 | 22.436 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | H | 45 | LEU | 0 | -0.011 | -0.019 | 15.784 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | H | 46 | GLN | 0 | 0.020 | 0.000 | 20.133 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | H | 47 | TRP | 0 | 0.035 | 0.012 | 16.613 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | H | 48 | LEU | 0 | -0.047 | -0.023 | 18.746 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | H | 49 | ALA | 0 | 0.016 | 0.002 | 18.470 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | H | 50 | THR | 0 | 0.022 | 0.003 | 14.686 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | H | 51 | VAL | 0 | -0.035 | -0.015 | 14.164 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | H | 52 | THR | 0 | 0.084 | 0.043 | 13.670 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | H | 53 | PHE | 0 | 0.054 | 0.007 | 12.090 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | H | 54 | GLU | -1 | -0.843 | -0.908 | 13.735 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | H | 55 | SER | 0 | -0.041 | -0.028 | 16.571 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | H | 56 | LYS | 1 | 0.838 | 0.928 | 18.223 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | H | 57 | THR | 0 | 0.002 | 0.004 | 18.383 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | H | 58 | HIS | 0 | -0.002 | 0.000 | 19.627 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | H | 59 | VAL | 0 | 0.023 | 0.006 | 20.450 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | H | 60 | THR | 0 | 0.026 | 0.021 | 22.871 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | H | 61 | ALA | 0 | 0.024 | -0.004 | 24.494 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | H | 62 | SER | 0 | -0.002 | 0.004 | 27.069 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | H | 63 | ALA | 0 | 0.009 | -0.001 | 25.372 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | H | 64 | ARG | 1 | 0.875 | 0.941 | 25.593 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | H | 65 | GLY | 0 | 0.031 | 0.022 | 27.825 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | H | 66 | ARG | 1 | 0.764 | 0.865 | 28.399 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | H | 67 | PHE | 0 | -0.011 | -0.013 | 23.531 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | H | 68 | THR | 0 | -0.020 | -0.017 | 23.296 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | H | 69 | ILE | 0 | -0.029 | 0.013 | 15.297 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | H | 70 | SER | 0 | 0.006 | -0.003 | 18.405 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | H | 71 | ARG | 1 | 0.808 | 0.888 | 11.324 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | H | 72 | ASP | -1 | -0.757 | -0.843 | 15.575 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | H | 73 | ASN | 0 | 0.061 | 0.009 | 14.029 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | H | 74 | SER | 0 | -0.072 | -0.034 | 14.217 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | H | 75 | ARG | 1 | 0.910 | 0.940 | 14.444 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | H | 76 | ARG | 1 | 0.896 | 0.961 | 7.672 | -0.709 | -0.709 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | H | 77 | THR | 0 | -0.005 | -0.007 | 10.422 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | H | 78 | VAL | 0 | -0.011 | 0.004 | 11.390 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | H | 79 | TYR | 0 | -0.006 | -0.031 | 14.249 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | H | 80 | LEU | 0 | -0.010 | -0.002 | 17.520 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | H | 81 | GLN | 0 | 0.026 | 0.022 | 19.981 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | H | 82 | MET | 0 | -0.043 | -0.021 | 22.356 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | H | 83 | THR | 0 | 0.072 | 0.017 | 26.110 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | H | 84 | ASN | 0 | 0.008 | 0.011 | 29.951 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | H | 85 | LEU | 0 | 0.012 | 0.018 | 26.589 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | H | 86 | GLN | 0 | 0.031 | -0.012 | 30.781 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | H | 87 | PRO | 0 | 0.045 | 0.014 | 31.056 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | H | 88 | ASP | -1 | -0.876 | -0.934 | 29.013 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | H | 89 | ASP | -1 | -0.759 | -0.831 | 26.996 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | H | 90 | THR | 0 | -0.016 | 0.007 | 26.050 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | H | 91 | ALA | 0 | -0.017 | -0.009 | 23.113 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | H | 92 | MET | 0 | -0.019 | 0.012 | 18.105 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | H | 93 | TYR | 0 | -0.010 | -0.025 | 18.403 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | H | 94 | PHE | 0 | -0.010 | -0.009 | 13.239 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | H | 96 | VAL | 0 | 0.024 | 0.003 | 8.747 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | H | 97 | LYS | 1 | 0.810 | 0.905 | 2.897 | 3.264 | 3.758 | 0.148 | -0.089 | -0.553 | 0.000 |
96 | H | 98 | ASP | -1 | -0.847 | -0.912 | 7.370 | -0.984 | -0.984 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | H | 99 | GLN | 0 | -0.041 | -0.048 | 5.962 | -0.544 | -0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | H | 100 | THR | 0 | 0.005 | -0.002 | 8.953 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | H | 101 | ILE | 0 | -0.020 | -0.003 | 9.769 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | H | 102 | PHE | 0 | 0.030 | 0.003 | 11.230 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | H | 103 | HIS | 0 | 0.026 | 0.015 | 15.232 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | H | 104 | LYS | 1 | 0.914 | 0.939 | 18.441 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | H | 105 | ASN | 0 | -0.032 | -0.034 | 21.073 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | H | 106 | GLY | 0 | 0.022 | 0.024 | 20.991 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | H | 107 | ALA | 0 | -0.009 | 0.013 | 20.852 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | H | 108 | VAL | 0 | -0.035 | -0.036 | 15.356 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | H | 109 | ASP | -1 | -0.857 | -0.888 | 15.113 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | H | 110 | PHE | 0 | -0.006 | -0.031 | 13.543 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | H | 111 | PHE | 0 | 0.002 | 0.003 | 12.118 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | H | 112 | SER | 0 | -0.019 | -0.028 | 11.535 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | H | 113 | TYR | 0 | -0.015 | -0.008 | 9.295 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | H | 114 | PHE | 0 | -0.001 | 0.000 | 8.175 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | H | 115 | ASP | -1 | -0.790 | -0.876 | 2.551 | -8.368 | -7.298 | 1.025 | -0.818 | -1.277 | -0.011 |
114 | H | 116 | LEU | 0 | -0.052 | -0.015 | 2.414 | -1.551 | -0.292 | 2.215 | -0.693 | -2.780 | -0.002 |
115 | H | 117 | TRP | 0 | 0.021 | -0.012 | 4.709 | 0.644 | 0.746 | -0.001 | -0.008 | -0.093 | 0.000 |
116 | H | 118 | GLY | 0 | 0.009 | 0.008 | 7.439 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | H | 119 | ARG | 1 | 0.770 | 0.864 | 9.777 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | H | 120 | GLY | 0 | 0.034 | 0.037 | 12.488 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | H | 121 | ALA | 0 | -0.061 | -0.046 | 15.243 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | H | 122 | PRO | 0 | -0.001 | 0.010 | 18.154 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | H | 123 | VAL | 0 | 0.010 | 0.005 | 21.722 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | H | 124 | ILE | 0 | -0.020 | -0.010 | 24.308 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | H | 125 | VAL | 0 | 0.011 | 0.018 | 28.017 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | H | 126 | SER | 0 | 0.003 | -0.004 | 31.047 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | H | 127 | ALA | 0 | 0.052 | 0.021 | 34.578 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | H | 128 | ALA | 0 | -0.010 | 0.014 | 36.368 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | H | 129 | SER | 0 | 0.033 | 0.025 | 37.216 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | H | 130 | THR | 0 | -0.022 | -0.025 | 34.502 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | H | 131 | LYS | 1 | 0.797 | 0.897 | 36.681 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | H | 132 | GLY | 0 | 0.086 | 0.049 | 37.419 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | H | 133 | PRO | 0 | -0.046 | -0.018 | 37.082 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | H | 134 | SER | 0 | -0.011 | 0.007 | 39.733 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | H | 135 | VAL | 0 | -0.006 | -0.007 | 40.999 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | H | 136 | PHE | 0 | 0.009 | -0.001 | 43.669 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | H | 137 | PRO | 0 | -0.019 | -0.005 | 45.420 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | H | 138 | LEU | 0 | -0.015 | -0.007 | 43.333 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | H | 139 | ALA | 0 | 0.026 | 0.009 | 47.330 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | H | 140 | PRO | 0 | 0.033 | 0.042 | 49.392 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | H | 141 | SER | 0 | 0.039 | -0.004 | 51.186 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | H | 142 | SER | 0 | 0.017 | 0.004 | 54.059 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | H | 143 | LYS | 1 | 0.930 | 0.957 | 54.389 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | H | 144 | SER | 0 | -0.006 | 0.012 | 49.583 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | H | 145 | THR | 0 | -0.027 | -0.028 | 49.991 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | H | 146 | SER | 0 | -0.020 | -0.004 | 50.586 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | H | 147 | GLY | 0 | 0.059 | 0.032 | 51.711 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | H | 148 | GLY | 0 | 0.034 | 0.029 | 52.129 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | H | 149 | THR | 0 | -0.013 | 0.003 | 46.251 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | H | 150 | ALA | 0 | 0.001 | 0.003 | 48.902 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | H | 151 | ALA | 0 | 0.000 | 0.002 | 45.347 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | H | 152 | LEU | 0 | -0.006 | 0.010 | 44.554 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | H | 153 | GLY | 0 | 0.045 | -0.005 | 42.992 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | H | 154 | CYS | 0 | -0.071 | 0.007 | 40.148 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | H | 155 | LEU | 0 | 0.041 | 0.044 | 40.883 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | H | 156 | VAL | 0 | -0.031 | -0.026 | 37.474 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | H | 157 | LYS | 1 | 0.894 | 0.933 | 38.806 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | H | 158 | ASP | -1 | -0.789 | -0.878 | 40.247 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | H | 159 | TYR | 0 | -0.009 | -0.022 | 32.478 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | H | 160 | PHE | 0 | 0.063 | 0.024 | 32.527 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | H | 161 | PRO | 0 | 0.034 | 0.022 | 29.826 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | H | 162 | GLU | -1 | -0.777 | -0.874 | 28.353 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | H | 163 | PRO | 0 | -0.059 | -0.027 | 26.516 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | H | 164 | VAL | 0 | 0.008 | 0.000 | 29.258 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | H | 165 | THR | 0 | -0.044 | -0.021 | 28.972 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | H | 166 | VAL | 0 | 0.015 | -0.012 | 31.906 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | H | 167 | SER | 0 | -0.025 | 0.000 | 33.707 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | H | 168 | TRP | 0 | 0.025 | 0.009 | 35.760 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | H | 169 | ASN | 0 | 0.011 | -0.008 | 38.779 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | H | 170 | SER | 0 | -0.018 | -0.018 | 38.501 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | H | 171 | GLY | 0 | 0.004 | 0.007 | 35.559 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | H | 172 | ALA | 0 | -0.032 | -0.005 | 36.115 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | H | 173 | LEU | 0 | -0.040 | -0.010 | 38.434 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | H | 174 | THR | 0 | 0.015 | -0.003 | 33.480 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | H | 175 | SER | 0 | 0.031 | 0.004 | 36.240 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | H | 176 | GLY | 0 | 0.044 | 0.031 | 37.591 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | H | 177 | VAL | 0 | -0.044 | -0.015 | 34.820 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | H | 178 | HIS | 0 | 0.009 | 0.006 | 35.161 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | H | 179 | THR | 0 | 0.005 | -0.001 | 33.101 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | H | 180 | PHE | 0 | -0.008 | 0.007 | 32.816 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | H | 181 | PRO | 0 | 0.018 | -0.005 | 29.925 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | H | 182 | ALA | 0 | -0.004 | 0.014 | 31.329 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | H | 183 | VAL | 0 | -0.023 | -0.011 | 32.455 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | H | 184 | LEU | 0 | -0.026 | -0.013 | 32.808 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | H | 185 | GLN | 0 | -0.039 | -0.037 | 35.286 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | H | 186 | SER | 0 | 0.034 | 0.007 | 38.771 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | H | 187 | SER | 0 | -0.002 | 0.001 | 41.198 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | H | 188 | GLY | 0 | 0.022 | 0.017 | 37.394 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | H | 189 | LEU | 0 | -0.047 | -0.018 | 36.587 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | H | 190 | TYR | 0 | 0.019 | -0.001 | 29.944 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | H | 191 | SER | 0 | -0.022 | -0.008 | 35.975 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | H | 192 | LEU | 0 | 0.062 | 0.043 | 33.352 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | H | 193 | SER | 0 | -0.006 | -0.022 | 36.870 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | H | 194 | SER | 0 | -0.015 | 0.000 | 36.592 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | H | 195 | VAL | 0 | 0.017 | -0.005 | 38.413 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | H | 196 | VAL | 0 | 0.016 | 0.007 | 39.393 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | H | 197 | THR | 0 | -0.027 | -0.004 | 41.544 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | H | 198 | VAL | 0 | 0.008 | 0.003 | 43.352 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | H | 199 | PRO | 0 | 0.074 | 0.031 | 46.064 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | H | 200 | SER | 0 | -0.034 | -0.016 | 49.237 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | H | 201 | SER | 0 | 0.019 | 0.004 | 52.193 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | H | 202 | SER | 0 | -0.020 | -0.024 | 49.519 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | H | 203 | LEU | 0 | -0.010 | -0.013 | 50.238 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | H | 204 | GLY | 0 | -0.003 | 0.007 | 52.549 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | H | 205 | THR | 0 | -0.038 | -0.025 | 52.869 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | H | 206 | GLN | 0 | -0.033 | -0.003 | 46.766 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | H | 207 | THR | 0 | -0.005 | 0.014 | 47.129 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | H | 208 | TYR | 0 | 0.043 | 0.008 | 44.528 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | H | 209 | ILE | 0 | 0.015 | -0.002 | 42.852 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | H | 211 | ASN | 0 | 0.010 | -0.014 | 37.463 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | H | 212 | VAL | 0 | -0.006 | 0.001 | 36.696 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | H | 213 | ASN | 0 | -0.009 | -0.018 | 33.197 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | H | 214 | HIS | 0 | 0.016 | 0.021 | 33.096 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | H | 215 | LYS | 1 | 1.017 | 0.996 | 26.701 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | H | 216 | PRO | 0 | -0.006 | 0.007 | 29.484 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | H | 217 | SER | 0 | -0.003 | -0.016 | 31.722 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | H | 218 | ASN | 0 | -0.050 | -0.022 | 34.137 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | H | 219 | THR | 0 | 0.008 | 0.002 | 35.513 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | H | 220 | LYS | 1 | 0.848 | 0.909 | 36.600 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | H | 221 | VAL | 0 | -0.003 | 0.005 | 38.829 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | H | 222 | ASP | -1 | -0.785 | -0.877 | 40.525 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | H | 223 | LYS | 1 | 0.891 | 0.936 | 43.018 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | H | 224 | ARG | 1 | 0.861 | 0.912 | 45.048 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | H | 225 | VAL | 0 | -0.066 | -0.030 | 45.497 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | H | 226 | GLU | -1 | -0.789 | -0.881 | 48.423 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | H | 227 | PRO | 0 | 0.016 | 0.008 | 51.798 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | H | 228 | LYS | 1 | 0.951 | 0.984 | 54.113 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |