![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 3958L
Calculation Name: 3GRP-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3GRP
Chain ID: A
UniProt ID: A0A0H3
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 | 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 | 236 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2794025.059426 |
---|---|
FMO2-HF: Nuclear repulsion | 2702416.669676 |
FMO2-HF: Total energy | -91608.38975 |
FMO2-MP2: Total energy | -91868.768186 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031218/ligand_interaction/ligand_F031218.png)
Ligand Interaction
![ligand interaction](./Kdata/F031218/ligand_interaction/ligand_interaction_F031218.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:0:SER)
Summations of interaction energy for
fragment #1(A:0:SER)
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. |
-1.159 | -0.424 | 2.925 | -1.508 | -2.152 | -0.003 |
Interaction energy analysis for fragmet #1(A:0:SER)
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 | 2 | PHE | 0 | -0.036 | -0.034 | 3.829 | 1.722 | 2.718 | -0.012 | -0.349 | -0.635 | 0.001 |
4 | A | 3 | LYS | 1 | 0.880 | 0.961 | 2.337 | 0.221 | -0.045 | 2.938 | -1.154 | -1.518 | -0.004 |
5 | A | 4 | LEU | 0 | 0.004 | -0.002 | 5.081 | -0.181 | -0.176 | -0.001 | -0.005 | 0.001 | 0.000 |
6 | A | 5 | THR | 0 | 0.001 | -0.010 | 5.348 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | GLY | 0 | -0.017 | 0.007 | 8.203 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | ARG | 1 | 0.865 | 0.942 | 10.231 | 1.322 | 1.322 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | LYS | 1 | 0.845 | 0.915 | 13.010 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | ALA | 0 | -0.006 | -0.008 | 15.753 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | LEU | 0 | 0.017 | 0.016 | 17.716 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | VAL | 0 | 0.001 | -0.005 | 18.775 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | THR | 0 | 0.037 | 0.024 | 21.793 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | GLY | 0 | 0.005 | -0.012 | 24.787 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | ALA | 0 | 0.010 | -0.004 | 22.821 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | THR | 0 | -0.025 | -0.005 | 24.271 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | GLY | 0 | 0.032 | 0.010 | 26.784 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | GLY | 0 | -0.016 | -0.014 | 25.490 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | ILE | 0 | 0.031 | 0.015 | 21.858 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | GLY | 0 | 0.059 | 0.022 | 21.334 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | GLU | -1 | -0.828 | -0.891 | 21.136 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | ALA | 0 | -0.001 | -0.004 | 19.329 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | ILE | 0 | -0.024 | -0.029 | 16.950 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | ALA | 0 | 0.009 | 0.017 | 16.029 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | ARG | 1 | 0.803 | 0.866 | 16.162 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | CYS | 0 | -0.053 | -0.010 | 12.973 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | PHE | 0 | 0.016 | -0.021 | 11.552 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | HIS | 0 | -0.014 | 0.013 | 11.488 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | ALA | 0 | 0.026 | 0.021 | 10.759 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | GLN | 0 | -0.091 | -0.054 | 5.943 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | GLY | 0 | 0.024 | 0.001 | 7.356 | -0.414 | -0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | ALA | 0 | -0.019 | 0.009 | 9.371 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | ILE | 0 | 0.016 | 0.016 | 12.207 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | VAL | 0 | -0.016 | -0.012 | 15.384 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | GLY | 0 | 0.044 | 0.018 | 17.844 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | LEU | 0 | -0.020 | -0.022 | 20.281 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | HIS | 0 | 0.067 | 0.026 | 23.357 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | GLY | 0 | -0.008 | -0.017 | 26.589 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | THR | 0 | -0.026 | -0.017 | 29.270 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | ARG | 1 | 0.777 | 0.861 | 31.804 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | GLU | -1 | -0.781 | -0.899 | 30.961 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | ASP | -1 | -0.788 | -0.869 | 30.820 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | LYS | 1 | 0.977 | 0.975 | 29.105 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | LEU | 0 | -0.015 | -0.007 | 26.083 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | LYS | 1 | 0.942 | 0.974 | 25.917 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | GLU | -1 | -0.924 | -0.950 | 26.731 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | ILE | 0 | -0.022 | -0.001 | 21.805 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | ALA | 0 | 0.007 | -0.008 | 22.149 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | ALA | 0 | -0.059 | -0.025 | 22.247 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | ASP | -1 | -0.857 | -0.914 | 21.853 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | LEU | 0 | -0.070 | -0.023 | 16.958 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | GLY | 0 | 0.018 | 0.016 | 18.251 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | LYS | 1 | 0.890 | 0.930 | 14.855 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | ASP | -1 | -0.906 | -0.944 | 15.483 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | VAL | 0 | 0.015 | 0.001 | 17.639 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | PHE | 0 | 0.010 | 0.013 | 20.227 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | VAL | 0 | -0.017 | -0.005 | 23.362 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | PHE | 0 | 0.028 | 0.019 | 24.052 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | SER | 0 | 0.035 | 0.011 | 28.629 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | ALA | 0 | -0.020 | -0.018 | 31.728 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | ASN | 0 | 0.038 | 0.040 | 33.322 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | LEU | 0 | 0.037 | -0.010 | 29.551 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | SER | 0 | -0.001 | 0.000 | 34.235 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | ASP | -1 | -0.891 | -0.942 | 37.410 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | ARG | 1 | 0.977 | 0.984 | 37.162 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | LYS | 1 | 0.951 | 0.960 | 36.831 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | SER | 0 | 0.056 | 0.039 | 35.736 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | ILE | 0 | -0.029 | -0.005 | 31.566 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | LYS | 1 | 0.908 | 0.947 | 32.186 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | GLN | 0 | 0.014 | 0.022 | 33.026 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | LEU | 0 | -0.024 | -0.003 | 27.800 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | ALA | 0 | 0.004 | 0.000 | 28.257 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | GLU | -1 | -0.884 | -0.933 | 28.307 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | VAL | 0 | -0.033 | -0.029 | 29.481 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | ALA | 0 | 0.033 | 0.016 | 25.092 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | GLU | -1 | -0.864 | -0.891 | 24.536 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | ARG | 1 | 0.881 | 0.938 | 25.033 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | GLU | -1 | -0.956 | -0.984 | 25.965 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | MET | 0 | -0.060 | -0.019 | 19.305 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | GLU | -1 | -0.903 | -0.936 | 20.912 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | GLY | 0 | -0.064 | -0.020 | 21.304 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | ILE | 0 | -0.002 | 0.007 | 19.893 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | ASP | -1 | -0.869 | -0.940 | 15.804 | -0.551 | -0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | ILE | 0 | -0.037 | -0.026 | 13.476 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | LEU | 0 | 0.001 | 0.017 | 18.122 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | VAL | 0 | 0.001 | -0.005 | 18.358 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | ASN | 0 | -0.064 | -0.040 | 21.420 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | ASN | 0 | -0.005 | -0.007 | 23.500 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | ALA | 0 | -0.070 | -0.029 | 25.504 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | GLY | 0 | 0.071 | 0.032 | 28.724 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | ILE | 0 | -0.058 | -0.022 | 31.791 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | THR | 0 | 0.031 | -0.009 | 32.787 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | ARG | 1 | 0.882 | 0.960 | 35.197 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | ASP | -1 | -0.796 | -0.891 | 38.829 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | GLY | 0 | -0.030 | -0.005 | 42.136 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | LEU | 0 | -0.040 | -0.010 | 46.064 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | PHE | 0 | 0.055 | 0.007 | 48.121 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | VAL | 0 | 0.020 | 0.040 | 52.900 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | ARG | 1 | 0.732 | 0.821 | 44.624 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | MET | 0 | 0.016 | 0.014 | 50.165 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | GLN | 0 | 0.023 | -0.006 | 48.545 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | ASP | -1 | -0.862 | -0.927 | 47.572 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | GLN | 0 | 0.009 | 0.000 | 47.131 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | ASP | -1 | -0.764 | -0.847 | 44.232 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | TRP | 0 | -0.072 | -0.035 | 42.847 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | ASP | -1 | -0.881 | -0.950 | 42.295 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 106 | ASP | -1 | -0.920 | -0.963 | 40.994 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 107 | VAL | 0 | -0.070 | -0.035 | 37.444 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | LEU | 0 | 0.002 | 0.002 | 37.238 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | ALA | 0 | -0.023 | -0.006 | 37.159 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | VAL | 0 | -0.037 | -0.021 | 34.087 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | ASN | 0 | 0.015 | -0.001 | 32.823 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | LEU | 0 | -0.044 | 0.005 | 32.525 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | THR | 0 | -0.020 | -0.024 | 33.343 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | ALA | 0 | 0.022 | 0.029 | 32.624 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | ALA | 0 | 0.039 | 0.029 | 28.699 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | SER | 0 | -0.033 | 0.000 | 29.537 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | THR | 0 | -0.063 | -0.054 | 31.799 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | LEU | 0 | 0.040 | 0.020 | 26.967 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | THR | 0 | -0.005 | -0.030 | 26.349 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | ARG | 1 | 0.914 | 0.952 | 27.958 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | GLU | -1 | -0.921 | -0.957 | 30.120 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | LEU | 0 | 0.022 | 0.016 | 24.451 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | ILE | 0 | 0.000 | 0.000 | 24.922 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | HIS | 0 | 0.045 | 0.036 | 25.995 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | SER | 0 | -0.058 | -0.096 | 24.565 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | MET | 0 | -0.024 | 0.015 | 20.576 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | MET | 0 | 0.014 | 0.000 | 22.532 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | ARG | 1 | 0.871 | 0.945 | 25.003 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | ARG | 1 | 0.923 | 0.956 | 19.564 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | ARG | 1 | 0.836 | 0.937 | 20.376 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | TYR | 0 | 0.050 | 0.020 | 12.964 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | GLY | 0 | 0.032 | 0.023 | 18.168 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | ARG | 1 | 0.797 | 0.925 | 13.228 | 0.716 | 0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | ILE | 0 | 0.026 | 0.017 | 18.685 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | ILE | 0 | -0.012 | -0.013 | 16.670 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | ASN | 0 | -0.006 | -0.011 | 21.247 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | ILE | 0 | 0.009 | 0.006 | 20.870 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | THR | 0 | 0.011 | -0.003 | 24.815 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 139 | SER | 0 | 0.018 | 0.002 | 28.015 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 140 | ILE | 0 | -0.056 | -0.018 | 27.943 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 148 | GLY | 0 | 0.061 | 0.022 | 43.482 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 149 | GLN | 0 | 0.016 | -0.013 | 39.505 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 150 | THR | 0 | 0.044 | 0.023 | 39.730 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 151 | ASN | 0 | 0.083 | 0.044 | 41.104 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 152 | TYR | 0 | -0.020 | -0.035 | 35.669 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 153 | CYS | 0 | -0.073 | -0.039 | 36.112 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 154 | ALA | 0 | 0.043 | 0.031 | 36.813 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 155 | ALA | 0 | 0.029 | 0.020 | 35.557 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 156 | LYS | 1 | 0.956 | 0.987 | 30.323 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 157 | ALA | 0 | -0.009 | -0.013 | 32.527 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 158 | GLY | 0 | 0.037 | 0.018 | 34.272 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 159 | LEU | 0 | 0.017 | 0.012 | 28.509 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 160 | ILE | 0 | -0.005 | -0.008 | 28.963 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 161 | GLY | 0 | -0.014 | -0.002 | 30.497 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 162 | PHE | 0 | 0.004 | -0.011 | 29.165 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 163 | SER | 0 | -0.012 | -0.025 | 26.700 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 164 | LYS | 1 | 0.907 | 0.959 | 27.938 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 165 | ALA | 0 | 0.016 | 0.011 | 29.343 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 166 | LEU | 0 | 0.040 | 0.021 | 27.345 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 167 | ALA | 0 | -0.034 | -0.021 | 25.142 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 168 | GLN | 0 | -0.041 | -0.025 | 26.227 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 169 | GLU | -1 | -0.988 | -0.976 | 28.865 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 170 | ILE | 0 | 0.004 | -0.010 | 24.743 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 171 | ALA | 0 | 0.046 | 0.041 | 23.458 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 172 | SER | 0 | -0.011 | -0.005 | 22.979 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 173 | ARG | 1 | 0.855 | 0.919 | 23.604 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 174 | ASN | 0 | -0.020 | -0.008 | 18.210 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 175 | ILE | 0 | 0.010 | 0.020 | 18.844 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 176 | THR | 0 | -0.032 | -0.006 | 17.841 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 177 | VAL | 0 | 0.030 | 0.009 | 20.533 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 178 | ASN | 0 | -0.018 | -0.011 | 19.556 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 179 | CYS | 0 | -0.060 | -0.010 | 22.731 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 180 | ILE | 0 | 0.037 | 0.027 | 18.867 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 181 | ALA | 0 | -0.015 | -0.001 | 23.408 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 182 | PRO | 0 | -0.013 | -0.003 | 24.775 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 183 | GLY | 0 | 0.021 | 0.007 | 26.385 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 184 | PHE | 0 | 0.017 | -0.008 | 28.986 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 185 | ILE | 0 | -0.019 | 0.004 | 24.727 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 186 | LYS | 1 | 0.956 | 0.974 | 27.373 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 187 | SER | 0 | -0.013 | -0.007 | 28.090 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 188 | ALA | 0 | 0.116 | 0.052 | 30.584 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 189 | MET | 0 | -0.053 | -0.034 | 33.731 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 190 | THR | 0 | 0.041 | 0.005 | 32.276 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 191 | ASP | -1 | -0.925 | -0.954 | 32.835 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 192 | LYS | 1 | 0.893 | 0.953 | 35.324 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 193 | LEU | 0 | -0.062 | -0.008 | 36.541 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 194 | ASN | 0 | 0.033 | 0.013 | 39.855 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 195 | GLU | -1 | -0.845 | -0.942 | 41.789 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 196 | LYS | 1 | 0.985 | 1.003 | 42.515 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 197 | GLN | 0 | -0.037 | -0.018 | 41.161 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 198 | LYS | 1 | 1.005 | 0.999 | 35.495 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 199 | GLU | -1 | -0.908 | -0.958 | 38.496 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 200 | ALA | 0 | -0.010 | -0.007 | 40.361 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 201 | ILE | 0 | -0.022 | -0.034 | 35.025 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 202 | MET | 0 | -0.009 | 0.003 | 33.406 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 203 | ALA | 0 | 0.030 | 0.026 | 36.258 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 204 | MET | 0 | -0.051 | -0.004 | 36.374 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 205 | ILE | 0 | -0.036 | -0.014 | 30.828 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 206 | PRO | 0 | -0.023 | -0.006 | 31.749 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 207 | MET | 0 | -0.018 | -0.007 | 25.408 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 208 | LYS | 1 | 0.842 | 0.926 | 30.402 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 209 | ARG | 1 | 0.835 | 0.901 | 22.879 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 210 | MET | 0 | -0.036 | -0.008 | 29.332 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 211 | GLY | 0 | 0.030 | 0.019 | 25.214 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 212 | ILE | 0 | -0.015 | -0.022 | 21.004 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 213 | GLY | 0 | 0.038 | 0.008 | 22.215 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 214 | GLU | -1 | -0.854 | -0.943 | 17.435 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 215 | GLU | -1 | -0.773 | -0.862 | 17.317 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 216 | ILE | 0 | -0.042 | -0.016 | 18.398 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 217 | ALA | 0 | 0.036 | 0.023 | 16.156 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 218 | PHE | 0 | 0.019 | -0.002 | 13.091 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 219 | ALA | 0 | 0.005 | 0.008 | 13.647 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 220 | THR | 0 | -0.020 | -0.017 | 15.723 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 221 | VAL | 0 | 0.035 | 0.012 | 9.666 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 222 | TYR | 0 | -0.022 | -0.003 | 11.535 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 223 | LEU | 0 | -0.037 | -0.019 | 12.542 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 224 | ALA | 0 | -0.003 | -0.010 | 12.974 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 225 | SER | 0 | -0.022 | -0.005 | 8.948 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 226 | ASP | -1 | -0.831 | -0.928 | 8.288 | -1.634 | -1.634 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 227 | GLU | -1 | -0.808 | -0.918 | 5.819 | -3.475 | -3.475 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 228 | ALA | 0 | -0.049 | 0.000 | 10.152 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 229 | ALA | 0 | 0.003 | -0.008 | 13.274 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 230 | TYR | 0 | -0.043 | -0.021 | 15.110 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 231 | LEU | 0 | -0.031 | 0.012 | 17.391 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 232 | THR | 0 | 0.070 | 0.012 | 19.037 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 233 | GLY | 0 | 0.031 | 0.023 | 21.894 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 234 | GLN | 0 | -0.036 | -0.015 | 22.275 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 235 | THR | 0 | -0.016 | -0.029 | 24.216 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 236 | LEU | 0 | 0.006 | 0.009 | 18.525 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 237 | HIS | 0 | 0.005 | -0.009 | 23.180 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 238 | ILE | 0 | 0.013 | 0.015 | 20.125 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 239 | ASN | 0 | 0.029 | -0.011 | 24.253 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 240 | GLY | 0 | 0.066 | 0.030 | 26.290 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 241 | GLY | 0 | -0.004 | -0.001 | 27.798 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 242 | MET | 0 | -0.034 | 0.006 | 29.899 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |