![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 3961L
Calculation Name: 5XW3-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5XW3
Chain ID: A
UniProt ID: A0A2A8
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 | 265 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3242806.315589 |
---|---|
FMO2-HF: Nuclear repulsion | 3144073.703686 |
FMO2-HF: Total energy | -98732.611903 |
FMO2-MP2: Total energy | -99024.371963 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030498/ligand_interaction/ligand_F030498.png)
Ligand Interaction
![ligand interaction](./Kdata/F030498/ligand_interaction/ligand_interaction_F030498.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-1.891 | 1.721 | 1.61 | -1.64 | -3.583 | -0.002 |
Interaction energy analysis for fragmet #1(A:1:MET)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 3 | VAL | 0 | -0.001 | 0.004 | 2.255 | -2.460 | 0.088 | 1.556 | -1.300 | -2.804 | -0.003 |
4 | A | 4 | TYR | 0 | 0.067 | 0.033 | 4.513 | 0.183 | 0.300 | -0.001 | -0.020 | -0.096 | 0.000 |
5 | A | 5 | ARG | 1 | 0.788 | 0.884 | 2.887 | 0.478 | 1.425 | 0.055 | -0.320 | -0.683 | 0.001 |
6 | A | 6 | GLY | 0 | 0.058 | 0.019 | 8.981 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | VAL | 0 | 0.014 | -0.002 | 12.172 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | HIS | 0 | 0.077 | 0.052 | 13.327 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | GLU | -1 | -0.882 | -0.939 | 9.870 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | LEU | 0 | -0.074 | -0.032 | 12.053 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ILE | 0 | -0.044 | -0.010 | 15.003 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLY | 0 | -0.032 | -0.016 | 17.835 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | HIS | 0 | -0.022 | -0.028 | 16.197 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | THR | 0 | -0.044 | -0.014 | 17.657 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | PRO | 0 | 0.022 | 0.011 | 19.519 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ILE | 0 | -0.012 | -0.001 | 21.119 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | VAL | 0 | -0.014 | -0.003 | 23.610 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLU | -1 | -0.798 | -0.866 | 25.880 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ILE | 0 | -0.059 | -0.023 | 28.786 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | THR | 0 | 0.003 | -0.010 | 30.687 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ARG | 1 | 0.906 | 0.962 | 30.871 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | PHE | 0 | -0.012 | -0.018 | 35.666 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | SER | 0 | -0.028 | -0.025 | 38.479 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LEU | 0 | 0.010 | 0.021 | 36.762 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | PRO | 0 | 0.006 | 0.005 | 40.698 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLU | -1 | -0.872 | -0.940 | 40.708 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLY | 0 | -0.010 | -0.015 | 38.642 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | VAL | 0 | -0.054 | -0.006 | 38.001 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ARG | 1 | 0.833 | 0.895 | 28.853 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | 0.006 | 0.002 | 33.425 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | PHE | 0 | -0.006 | 0.000 | 27.955 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ALA | 0 | 0.018 | 0.015 | 28.792 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | LYS | 1 | 0.812 | 0.892 | 21.795 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | LEU | 0 | 0.009 | -0.005 | 24.002 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | GLU | -1 | -0.679 | -0.812 | 23.852 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | PHE | 0 | -0.004 | 0.003 | 24.678 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | -0.018 | -0.022 | 19.205 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ASN | 0 | -0.067 | -0.027 | 19.936 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.020 | 0.019 | 17.756 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLY | 0 | -0.032 | -0.025 | 20.288 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | GLY | 0 | -0.022 | -0.002 | 23.409 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | SER | 0 | -0.064 | -0.043 | 25.231 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | VAL | 0 | 0.068 | 0.021 | 25.356 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | LYS | 1 | 0.908 | 0.950 | 26.633 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ASP | -1 | -0.758 | -0.855 | 22.428 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | ARG | 1 | 0.728 | 0.792 | 21.928 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | LEU | 0 | -0.028 | 0.002 | 24.444 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | GLY | 0 | 0.038 | 0.006 | 26.328 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ARG | 1 | 0.913 | 0.958 | 16.230 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | GLU | -1 | -0.785 | -0.866 | 23.396 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | LEU | 0 | -0.072 | -0.025 | 25.308 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ILE | 0 | 0.017 | 0.005 | 23.439 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | GLU | -1 | -0.776 | -0.886 | 19.596 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ASP | -1 | -0.837 | -0.900 | 24.081 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | ALA | 0 | -0.022 | -0.009 | 27.446 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | LEU | 0 | 0.013 | 0.013 | 22.785 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | GLU | -1 | -0.949 | -0.954 | 24.512 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LYS | 1 | 0.775 | 0.870 | 26.761 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | GLY | 0 | -0.020 | -0.015 | 29.213 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | LEU | 0 | -0.101 | -0.053 | 30.616 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | VAL | 0 | -0.046 | -0.021 | 28.099 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | THR | 0 | -0.027 | -0.025 | 26.896 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | GLU | -1 | -0.720 | -0.859 | 20.385 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLY | 0 | -0.041 | 0.001 | 24.740 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | GLY | 0 | -0.038 | -0.024 | 26.234 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | THR | 0 | -0.067 | -0.048 | 28.377 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ILE | 0 | -0.036 | -0.021 | 27.854 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ILE | 0 | -0.005 | -0.008 | 31.095 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLU | -1 | -0.778 | -0.911 | 31.376 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | PRO | 0 | -0.009 | -0.001 | 34.641 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | THR | 0 | 0.043 | 0.023 | 36.353 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ALA | 0 | 0.015 | 0.008 | 31.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | GLY | 0 | 0.025 | 0.024 | 32.225 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ASN | 0 | -0.107 | -0.070 | 32.446 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | THR | 0 | 0.028 | 0.018 | 28.132 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLY | 0 | 0.025 | 0.024 | 26.873 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ILE | 0 | -0.018 | -0.029 | 21.591 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | GLY | 0 | 0.034 | 0.015 | 22.353 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | LEU | 0 | -0.010 | 0.007 | 22.924 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ALA | 0 | -0.004 | -0.006 | 24.232 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | LEU | 0 | -0.004 | -0.003 | 18.104 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ALA | 0 | 0.035 | 0.012 | 19.674 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | ALA | 0 | -0.007 | -0.005 | 21.007 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | LEU | 0 | -0.018 | -0.005 | 18.852 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | GLN | 0 | -0.081 | -0.040 | 16.128 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | HIS | 1 | 0.732 | 0.840 | 18.138 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ASP | -1 | -0.881 | -0.938 | 20.197 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LEU | 0 | -0.062 | -0.014 | 22.358 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ARG | 1 | 0.929 | 0.959 | 25.534 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | VAL | 0 | 0.044 | 0.022 | 26.631 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | ILE | 0 | -0.040 | -0.022 | 29.369 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | VAL | 0 | -0.005 | 0.003 | 31.885 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | CYS | 0 | -0.055 | -0.021 | 34.558 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | VAL | 0 | 0.039 | 0.011 | 37.585 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | PRO | 0 | -0.018 | 0.015 | 39.876 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLU | -1 | -0.777 | -0.871 | 42.196 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.802 | 0.877 | 42.155 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | PHE | 0 | -0.030 | -0.007 | 38.509 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | SER | 0 | 0.004 | 0.001 | 37.141 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ILE | 0 | 0.052 | 0.034 | 37.134 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | GLU | -1 | -0.778 | -0.897 | 34.381 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.870 | 0.931 | 28.882 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | GLN | 0 | -0.033 | -0.019 | 32.451 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLU | -1 | -0.964 | -0.979 | 32.706 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | LEU | 0 | -0.007 | -0.003 | 26.454 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | MET | 0 | 0.006 | 0.002 | 28.038 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | LYS | 1 | 0.954 | 0.978 | 28.549 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ALA | 0 | -0.045 | -0.005 | 26.562 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | LEU | 0 | -0.054 | -0.032 | 22.950 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLY | 0 | 0.001 | 0.008 | 24.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ALA | 0 | -0.029 | -0.001 | 26.503 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | THR | 0 | -0.042 | -0.023 | 29.122 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | VAL | 0 | 0.002 | 0.002 | 32.556 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | -0.036 | -0.018 | 35.286 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | HIS | 0 | -0.012 | -0.027 | 38.819 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | THR | 0 | -0.007 | -0.003 | 41.815 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | PRO | 0 | -0.002 | -0.004 | 44.407 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | THR | 0 | 0.014 | -0.003 | 46.494 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | GLU | -1 | -0.848 | -0.928 | 47.717 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLN | 0 | -0.043 | -0.018 | 48.589 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | GLY | 0 | 0.027 | 0.036 | 45.941 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | MET | 0 | 0.024 | 0.006 | 38.921 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | THR | 0 | 0.002 | -0.015 | 43.717 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.014 | -0.004 | 45.951 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ALA | 0 | -0.001 | 0.003 | 40.828 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | ILE | 0 | 0.020 | -0.001 | 41.100 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | ALA | 0 | -0.040 | -0.006 | 42.420 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | LYS | 1 | 0.923 | 0.965 | 41.824 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.055 | 0.015 | 38.470 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | LYS | 1 | 0.873 | 0.928 | 39.946 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | GLU | -1 | -0.884 | -0.940 | 41.992 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | LEU | 0 | 0.004 | 0.009 | 38.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | VAL | 0 | 0.022 | 0.004 | 36.820 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | ASN | 0 | -0.136 | -0.065 | 39.038 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | GLU | -1 | -0.947 | -0.973 | 40.589 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | -0.086 | -0.034 | 34.728 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | PRO | 0 | 0.003 | 0.014 | 35.243 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ASN | 0 | 0.003 | 0.019 | 28.828 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | 0.041 | 0.025 | 32.151 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | TYR | 0 | 0.065 | 0.029 | 30.916 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | SER | 0 | -0.035 | -0.027 | 33.459 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | PRO | 0 | -0.021 | 0.012 | 32.702 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | SER | 0 | 0.049 | 0.016 | 35.066 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | GLN | 0 | 0.040 | -0.009 | 36.702 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | PHE | 0 | -0.006 | -0.006 | 36.439 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | ALA | 0 | -0.021 | -0.019 | 33.361 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | ASN | 0 | -0.050 | -0.030 | 32.560 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | GLU | -1 | -0.846 | -0.910 | 33.419 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | ALA | 0 | 0.007 | -0.011 | 34.972 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | ASN | 0 | 0.045 | 0.031 | 31.222 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | PRO | 0 | 0.048 | 0.023 | 32.123 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ARG | 1 | 0.826 | 0.896 | 28.884 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ALA | 0 | 0.061 | 0.033 | 26.782 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | -0.013 | -0.007 | 26.272 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | PHE | 0 | -0.046 | -0.001 | 27.816 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | LYS | 1 | 0.871 | 0.919 | 24.763 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | THR | 0 | -0.026 | -0.014 | 21.842 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | LEU | 0 | -0.007 | -0.002 | 23.220 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | GLY | 0 | 0.050 | 0.016 | 25.164 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | PRO | 0 | -0.027 | -0.026 | 22.898 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | GLU | -1 | -0.732 | -0.817 | 19.910 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | LEU | 0 | -0.012 | 0.000 | 22.345 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | TRP | 0 | 0.035 | 0.020 | 25.381 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | SER | 0 | -0.038 | -0.017 | 19.607 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | ALA | 0 | -0.012 | -0.002 | 21.504 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | LEU | 0 | 0.000 | -0.005 | 22.413 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | ASN | 0 | -0.022 | 0.001 | 23.144 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | GLY | 0 | -0.009 | -0.018 | 26.073 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | GLU | -1 | -0.984 | -0.972 | 28.882 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | ILE | 0 | -0.040 | -0.021 | 28.310 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | ASN | 0 | 0.026 | 0.019 | 32.507 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | ILE | 0 | 0.012 | 0.008 | 35.692 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | PHE | 0 | -0.009 | 0.001 | 31.090 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | VAL | 0 | 0.043 | 0.018 | 34.679 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | ALA | 0 | 0.002 | 0.007 | 33.667 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | GLY | 0 | 0.052 | 0.042 | 35.407 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | ALA | 0 | 0.026 | 0.001 | 36.442 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLY | 0 | 0.051 | 0.036 | 37.643 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | THR | 0 | 0.012 | -0.004 | 36.663 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | GLY | 0 | -0.033 | -0.017 | 33.928 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | GLY | 0 | 0.008 | 0.011 | 33.678 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | THR | 0 | -0.006 | -0.035 | 29.806 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | PHE | 0 | -0.017 | -0.007 | 32.749 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | MET | 0 | 0.025 | 0.028 | 33.574 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | GLY | 0 | 0.028 | 0.034 | 32.581 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | THR | 0 | 0.012 | -0.026 | 29.132 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ALA | 0 | 0.007 | 0.005 | 31.329 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | SER | 0 | -0.023 | -0.018 | 34.169 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | TYR | 0 | 0.048 | 0.033 | 26.049 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | LEU | 0 | -0.005 | -0.013 | 29.401 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | LYS | 1 | 0.818 | 0.911 | 32.436 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLU | -1 | -0.935 | -0.967 | 33.069 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | LYS | 1 | 0.808 | 0.925 | 27.429 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ASN | 0 | 0.032 | 0.000 | 32.532 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | ILE | 0 | 0.031 | 0.025 | 35.541 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | ASP | -1 | -0.932 | -0.967 | 38.778 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ILE | 0 | -0.094 | -0.036 | 33.233 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | LYS | 1 | 0.789 | 0.874 | 37.552 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | -0.030 | -0.031 | 36.445 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | VAL | 0 | 0.002 | -0.013 | 38.296 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | ILE | 0 | -0.034 | -0.015 | 38.728 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | -0.031 | -0.024 | 38.610 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | GLU | -1 | -0.884 | -0.929 | 40.517 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | PRO | 0 | -0.002 | 0.002 | 41.390 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | GLU | -1 | -0.832 | -0.946 | 43.598 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | GLY | 0 | -0.055 | -0.006 | 45.538 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 236 | PHE | 0 | -0.020 | -0.016 | 41.403 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 237 | ASP | -1 | -0.854 | -0.910 | 41.386 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 238 | GLU | -1 | -0.844 | -0.914 | 43.168 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 239 | ILE | 0 | -0.033 | -0.005 | 43.254 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 240 | HIS | 0 | -0.030 | -0.019 | 42.572 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 241 | THR | 0 | -0.001 | -0.019 | 44.169 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 242 | ILE | 0 | -0.096 | -0.044 | 42.222 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 243 | SER | 0 | 0.028 | 0.015 | 45.209 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 244 | ASP | -1 | -0.820 | -0.920 | 43.884 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 245 | ARG | 1 | 0.864 | 0.933 | 44.156 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 246 | ASN | 0 | 0.009 | -0.019 | 44.917 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 247 | ALA | 0 | 0.034 | 0.037 | 40.315 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 248 | PHE | 0 | -0.005 | -0.008 | 40.274 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 249 | LEU | 0 | -0.064 | -0.033 | 41.339 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 250 | ARG | 1 | 0.909 | 0.930 | 38.931 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 251 | VAL | 0 | -0.004 | 0.010 | 36.143 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 252 | LYS | 1 | 0.919 | 0.956 | 36.876 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 253 | GLU | -1 | -0.855 | -0.903 | 38.664 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 254 | LEU | 0 | 0.015 | 0.007 | 33.340 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 255 | ALA | 0 | 0.007 | 0.022 | 33.885 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 256 | GLN | 0 | -0.081 | -0.039 | 34.686 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 257 | LYS | 1 | 0.814 | 0.898 | 36.252 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 258 | GLU | -1 | -0.779 | -0.900 | 31.281 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 259 | GLY | 0 | -0.022 | 0.020 | 30.447 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 260 | LEU | 0 | -0.037 | -0.022 | 27.555 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 261 | LEU | 0 | -0.025 | -0.017 | 29.771 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 262 | VAL | 0 | -0.022 | -0.011 | 29.940 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 263 | GLY | 0 | 0.018 | 0.011 | 32.057 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 264 | SER | 0 | 0.042 | -0.002 | 34.386 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 265 | SER | 0 | -0.051 | -0.040 | 34.497 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 266 | SER | 0 | 0.004 | -0.022 | 32.199 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 267 | GLY | 0 | -0.014 | 0.014 | 34.380 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 268 | ALA | 0 | 0.002 | -0.013 | 37.522 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 269 | ALA | 0 | 0.017 | 0.007 | 35.195 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 270 | PHE | 0 | 0.035 | 0.012 | 35.190 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 271 | HIS | 0 | 0.030 | 0.018 | 37.219 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 272 | ALA | 0 | 0.022 | 0.003 | 39.656 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 273 | SER | 0 | -0.008 | -0.021 | 36.610 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 274 | LEU | 0 | -0.037 | -0.016 | 38.819 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 275 | LEU | 0 | -0.003 | 0.013 | 41.061 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 276 | GLU | -1 | -0.776 | -0.860 | 40.421 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 277 | ALA | 0 | -0.004 | -0.022 | 39.373 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 278 | GLU | -1 | -0.963 | -0.972 | 41.266 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 279 | LYS | 1 | 0.802 | 0.903 | 44.868 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 280 | ALA | 0 | -0.023 | 0.003 | 41.290 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 281 | ALA | 0 | 0.004 | 0.012 | 43.386 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 282 | PRO | 0 | 0.012 | -0.003 | 41.189 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 283 | GLY | 0 | -0.032 | -0.010 | 37.709 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 284 | THR | 0 | -0.063 | -0.025 | 37.194 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 285 | ASN | 0 | -0.015 | -0.025 | 31.562 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 286 | ILE | 0 | -0.006 | -0.009 | 34.550 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 287 | VAL | 0 | 0.020 | 0.011 | 29.292 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 288 | THR | 0 | -0.027 | -0.021 | 31.489 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 289 | ILE | 0 | -0.026 | -0.016 | 28.875 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 290 | PHE | 0 | -0.020 | -0.016 | 29.187 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 291 | PRO | 0 | -0.008 | -0.013 | 28.709 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 292 | ASP | -1 | -0.727 | -0.833 | 29.261 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 293 | SER | 0 | 0.068 | 0.045 | 27.728 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 294 | SER | 0 | -0.054 | -0.024 | 29.847 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |