FMODB ID: 98NG2
Calculation Name: 1YH2-A-Xray372
Preferred Name: Ubiquitin-conjugating enzyme E2 T
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 1YH2
Chain ID: A
ChEMBL ID: CHEMBL4105763
UniProt ID: Q9NPD8
Base Structure: X-ray
Registration Date: 2023-09-20
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | 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 | 156 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1549220.848061 |
---|---|
FMO2-HF: Nuclear repulsion | 1486504.905776 |
FMO2-HF: Total energy | -62715.942286 |
FMO2-MP2: Total energy | -62897.819511 |
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:-1:GLY)
Summations of interaction energy for
fragment #1(A:-1:GLY)
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. |
-9.665 | -9.959 | 14.518 | -7.691 | -6.532 | -0.053 |
Interaction energy analysis for fragmet #1(A:-1:GLY)
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 | 1 | MET | 0 | 0.063 | 0.015 | 3.757 | -0.979 | 0.082 | -0.016 | -0.635 | -0.410 | 0.004 |
4 | A | 2 | GLN | 0 | 0.017 | -0.002 | 6.937 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 3 | ARG | 1 | 0.809 | 0.909 | 2.090 | 1.465 | 1.899 | 2.359 | -1.503 | -1.290 | 0.006 |
6 | A | 4 | ALA | 0 | 0.043 | 0.014 | 5.303 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 5 | SER | 0 | -0.035 | -0.024 | 6.788 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 6 | ARG | 1 | 0.724 | 0.833 | 8.960 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 7 | LEU | 0 | 0.051 | 0.020 | 6.429 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 8 | LYS | 1 | 0.973 | 1.002 | 10.071 | 0.859 | 0.859 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 9 | ARG | 1 | 0.942 | 0.981 | 12.586 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 10 | GLU | -1 | -0.710 | -0.835 | 12.606 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 11 | LEU | 0 | 0.029 | 0.008 | 12.461 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 12 | HIS | 0 | 0.016 | 0.012 | 15.580 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 13 | MET | 0 | -0.012 | 0.007 | 17.873 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 14 | LEU | 0 | -0.045 | -0.020 | 15.852 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 15 | ALA | 0 | -0.030 | -0.013 | 19.622 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 16 | THR | 0 | -0.083 | -0.060 | 21.489 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 17 | GLU | -1 | -0.965 | -0.973 | 23.019 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 18 | PRO | 0 | -0.030 | 0.003 | 23.065 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 19 | PRO | 0 | 0.003 | -0.001 | 22.703 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 20 | PRO | 0 | 0.082 | 0.037 | 25.873 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 21 | GLY | 0 | -0.016 | -0.005 | 28.582 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 22 | ILE | 0 | -0.033 | -0.015 | 22.687 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 23 | THR | 0 | 0.008 | 0.013 | 23.248 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 24 | CYS | 0 | -0.046 | -0.040 | 17.362 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 25 | TRP | 0 | 0.004 | 0.007 | 18.192 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 26 | GLN | 0 | 0.018 | -0.008 | 12.925 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 27 | ASP | -1 | -0.883 | -0.931 | 15.465 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 28 | LYS | 1 | 0.902 | 0.916 | 15.405 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 29 | ASP | -1 | -0.832 | -0.889 | 13.580 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 30 | GLN | 0 | -0.037 | -0.011 | 9.005 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 31 | MET | 0 | -0.019 | -0.014 | 7.871 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 32 | ASP | -1 | -0.831 | -0.909 | 5.339 | -2.029 | -2.029 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 33 | ASP | -1 | -0.815 | -0.866 | 8.941 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 34 | LEU | 0 | 0.003 | -0.002 | 11.856 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 35 | ARG | 1 | 0.713 | 0.833 | 14.813 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 36 | ALA | 0 | 0.030 | 0.017 | 18.445 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 37 | GLN | 0 | -0.036 | -0.029 | 20.861 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 38 | ILE | 0 | 0.017 | 0.009 | 23.461 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 39 | LEU | 0 | -0.047 | -0.020 | 26.756 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 40 | GLY | 0 | 0.023 | 0.004 | 30.504 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 41 | GLY | 0 | 0.011 | 0.010 | 32.898 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 42 | ALA | 0 | 0.005 | -0.004 | 34.367 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 43 | ASN | 0 | -0.048 | -0.028 | 38.017 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 44 | THR | 0 | 0.039 | 0.010 | 35.146 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 45 | PRO | 0 | -0.066 | -0.037 | 37.079 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 46 | TYR | 0 | 0.010 | -0.029 | 33.591 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 47 | GLU | -1 | -0.798 | -0.869 | 35.193 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 48 | LYS | 1 | 0.840 | 0.898 | 36.351 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 49 | GLY | 0 | 0.006 | 0.017 | 34.134 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 50 | VAL | 0 | -0.064 | -0.028 | 29.184 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 51 | PHE | 0 | 0.003 | -0.007 | 27.657 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 52 | LYS | 1 | 0.975 | 0.999 | 21.796 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 53 | LEU | 0 | -0.005 | -0.001 | 20.956 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 54 | GLU | -1 | -0.812 | -0.866 | 16.230 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 55 | VAL | 0 | -0.007 | -0.024 | 13.925 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 56 | ILE | 0 | 0.036 | 0.033 | 10.352 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 57 | ILE | 0 | -0.016 | -0.010 | 7.237 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 58 | PRO | 0 | 0.077 | 0.051 | 7.494 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 59 | GLU | -1 | -0.805 | -0.912 | 1.837 | -10.255 | -12.725 | 12.145 | -5.342 | -4.332 | -0.062 |
62 | A | 60 | ARG | 1 | 0.818 | 0.885 | 3.570 | 0.012 | 0.693 | 0.030 | -0.211 | -0.500 | -0.001 |
63 | A | 61 | TYR | 0 | -0.059 | 0.000 | 6.193 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 62 | PRO | 0 | -0.027 | -0.035 | 6.108 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 63 | PHE | 0 | -0.013 | -0.045 | 8.499 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 64 | GLU | -1 | -0.819 | -0.888 | 9.884 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 65 | PRO | 0 | 0.000 | 0.004 | 10.935 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 66 | PRO | 0 | -0.001 | -0.005 | 12.008 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 67 | GLN | 0 | -0.019 | -0.009 | 11.254 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 68 | ILE | 0 | -0.012 | -0.007 | 14.714 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 69 | ARG | 1 | 0.816 | 0.889 | 17.847 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 70 | PHE | 0 | 0.009 | -0.012 | 20.944 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 71 | LEU | 0 | -0.040 | -0.025 | 20.677 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 72 | THR | 0 | -0.020 | 0.007 | 24.422 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 73 | PRO | 0 | 0.004 | -0.001 | 27.954 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 74 | ILE | 0 | 0.009 | 0.002 | 28.673 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 75 | TYR | 0 | -0.073 | -0.044 | 31.584 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 76 | HIS | 0 | 0.045 | 0.009 | 30.882 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 77 | PRO | 0 | 0.043 | 0.026 | 32.678 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 78 | ASN | 0 | 0.007 | -0.009 | 28.667 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 79 | ILE | 0 | 0.004 | 0.010 | 26.455 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 80 | ASP | -1 | -0.744 | -0.863 | 26.800 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 81 | SER | 0 | -0.001 | -0.006 | 28.686 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 82 | ALA | 0 | -0.072 | -0.034 | 25.238 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 83 | GLY | 0 | -0.020 | -0.001 | 24.490 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 84 | ARG | 1 | 0.881 | 0.925 | 22.404 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 85 | ILE | 0 | 0.048 | 0.017 | 21.560 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 86 | CYS | 0 | -0.086 | -0.029 | 23.068 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 87 | LEU | 0 | 0.064 | 0.013 | 22.619 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 88 | ASP | -1 | -0.798 | -0.893 | 22.494 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 89 | VAL | 0 | -0.014 | -0.017 | 20.074 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 90 | LEU | 0 | -0.012 | -0.001 | 17.909 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 91 | LYS | 1 | 0.919 | 0.961 | 17.910 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 92 | LEU | 0 | -0.012 | 0.002 | 14.152 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 93 | PRO | 0 | -0.003 | 0.029 | 18.381 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 94 | PRO | 0 | -0.021 | -0.026 | 20.657 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 95 | LYS | 1 | 0.843 | 0.894 | 24.000 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 96 | GLY | 0 | -0.019 | -0.009 | 21.418 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 97 | ALA | 0 | 0.039 | 0.013 | 21.501 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 98 | TRP | 0 | -0.041 | -0.018 | 12.662 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 99 | ARG | 1 | 0.954 | 0.961 | 16.758 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 100 | PRO | 0 | 0.050 | 0.029 | 13.004 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 101 | SER | 0 | -0.015 | 0.003 | 14.646 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 102 | LEU | 0 | -0.015 | 0.017 | 17.073 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 103 | ASN | 0 | -0.020 | -0.015 | 14.887 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 104 | ILE | 0 | 0.085 | 0.031 | 11.883 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 105 | ALA | 0 | 0.077 | 0.044 | 15.959 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 106 | THR | 0 | -0.047 | -0.014 | 18.888 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 107 | VAL | 0 | 0.020 | 0.005 | 16.907 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 108 | LEU | 0 | 0.018 | 0.013 | 18.657 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 109 | THR | 0 | 0.019 | -0.012 | 21.417 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 110 | SER | 0 | -0.030 | -0.017 | 22.952 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 111 | ILE | 0 | -0.009 | 0.002 | 20.648 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 112 | GLN | 0 | -0.016 | -0.025 | 24.874 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 113 | LEU | 0 | -0.007 | -0.001 | 27.417 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 114 | LEU | 0 | 0.020 | 0.016 | 26.541 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 115 | MET | 0 | -0.081 | -0.031 | 28.473 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 116 | SER | 0 | -0.031 | -0.021 | 30.873 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 117 | GLU | -1 | -1.005 | -0.994 | 32.412 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 118 | PRO | 0 | -0.058 | -0.028 | 32.281 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 119 | ASN | 0 | 0.044 | 0.024 | 29.821 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 120 | PRO | 0 | -0.029 | -0.006 | 33.184 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 121 | ASP | -1 | -0.893 | -0.958 | 33.909 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 122 | ASP | -1 | -0.840 | -0.897 | 29.517 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 123 | PRO | 0 | -0.061 | -0.019 | 30.738 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 124 | LEU | 0 | -0.051 | -0.029 | 26.544 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 125 | MET | 0 | -0.021 | 0.003 | 30.832 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 126 | ALA | 0 | 0.040 | 0.016 | 34.010 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 127 | ASP | -1 | -0.857 | -0.931 | 37.027 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 128 | ILE | 0 | -0.004 | 0.000 | 34.774 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 129 | SER | 0 | -0.006 | -0.003 | 35.905 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 130 | SER | 0 | -0.021 | -0.019 | 37.727 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 131 | GLU | -1 | -0.798 | -0.876 | 41.054 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 132 | PHE | 0 | 0.006 | -0.019 | 37.809 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 133 | LYS | 1 | 0.882 | 0.942 | 39.734 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 134 | TYR | 0 | -0.006 | -0.002 | 42.317 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 135 | ASN | 0 | -0.002 | -0.001 | 44.720 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 136 | LYS | 1 | 0.994 | 1.019 | 40.105 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 137 | PRO | 0 | 0.014 | 0.003 | 43.996 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 138 | ALA | 0 | 0.006 | 0.007 | 45.642 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 139 | PHE | 0 | 0.071 | 0.053 | 36.191 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 140 | LEU | 0 | -0.017 | -0.017 | 40.468 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 141 | LYS | 1 | 0.875 | 0.956 | 41.722 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 142 | ASN | 0 | -0.010 | -0.021 | 40.796 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 143 | ALA | 0 | 0.031 | 0.018 | 37.350 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 144 | ARG | 1 | 0.955 | 0.976 | 37.894 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 145 | GLN | 0 | -0.019 | -0.005 | 39.949 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 146 | TRP | 0 | 0.010 | 0.002 | 33.674 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 147 | THR | 0 | -0.004 | -0.005 | 35.239 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 148 | GLU | -1 | -0.902 | -0.947 | 36.480 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 149 | LYS | 1 | 0.918 | 0.965 | 37.488 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 150 | HIS | 0 | -0.016 | -0.017 | 32.737 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 151 | ALA | 0 | 0.009 | 0.023 | 32.457 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 152 | ARG | 1 | 0.822 | 0.900 | 33.416 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 153 | GLN | 0 | 0.024 | 0.018 | 31.677 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 154 | LYS | 1 | 0.971 | 1.001 | 35.891 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |