![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: NN27Q
Calculation Name: 4M9C-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4M9C
Chain ID: A
UniProt ID: B0V6J7
Base Structure: X-ray
Registration Date: 2023-09-22
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 | 216 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2343232.200348 |
---|---|
FMO2-HF: Nuclear repulsion | 2262615.700214 |
FMO2-HF: Total energy | -80616.500135 |
FMO2-MP2: Total energy | -80851.198555 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F034000/ligand_interaction/ligand_F034000.png)
Ligand Interaction
![ligand interaction](./Kdata/F034000/ligand_interaction/ligand_interaction_F034000.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. |
-10.646 | -2.487 | 3.523 | -4.508 | -7.175 | -0.022 |
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 | MET | 0 | -0.025 | -0.002 | 3.838 | -1.040 | 2.165 | -0.019 | -1.663 | -1.522 | 0.003 |
4 | A | 4 | ILE | 0 | -0.019 | 0.001 | 3.152 | -1.311 | -0.960 | 0.019 | -0.102 | -0.268 | -0.001 |
5 | A | 5 | ILE | 0 | 0.020 | 0.001 | 5.680 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | GLY | 0 | 0.005 | -0.002 | 9.372 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | VAL | 0 | -0.016 | -0.019 | 11.851 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | TYR | 0 | 0.014 | -0.003 | 15.376 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | GLY | 0 | 0.012 | 0.004 | 17.705 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ALA | 0 | 0.012 | 0.024 | 19.363 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | SER | 0 | -0.021 | -0.026 | 20.530 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLY | 0 | -0.006 | -0.007 | 23.812 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | PHE | 0 | 0.012 | 0.001 | 24.784 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLY | 0 | 0.095 | 0.058 | 20.646 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | LYS | 1 | 0.870 | 0.917 | 19.989 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLU | -1 | -0.816 | -0.886 | 21.656 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | VAL | 0 | 0.037 | 0.002 | 18.425 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | MET | 0 | -0.010 | 0.019 | 13.344 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PRO | 0 | -0.019 | -0.016 | 16.796 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | LEU | 0 | 0.009 | 0.017 | 18.972 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | VAL | 0 | 0.056 | 0.021 | 14.187 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ARG | 1 | 0.821 | 0.918 | 12.314 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLN | 0 | -0.058 | -0.039 | 15.419 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | GLN | 0 | 0.014 | 0.029 | 16.673 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | PHE | 0 | -0.026 | -0.021 | 12.651 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | PRO | 0 | 0.035 | 0.019 | 12.999 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | THR | 0 | -0.023 | -0.017 | 11.498 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | LEU | 0 | -0.040 | 0.006 | 7.502 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | SER | 0 | 0.011 | -0.020 | 7.388 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LYS | 1 | 0.849 | 0.931 | 8.531 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | GLU | -1 | -0.859 | -0.925 | 6.637 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | GLN | 0 | -0.029 | -0.005 | 4.097 | 0.684 | 0.862 | -0.001 | -0.022 | -0.156 | 0.000 |
33 | A | 33 | PHE | 0 | -0.009 | -0.005 | 6.115 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ALA | 0 | 0.018 | 0.001 | 9.339 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | PHE | 0 | -0.041 | -0.010 | 11.332 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ILE | 0 | 0.010 | 0.017 | 12.690 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ASP | -1 | -0.861 | -0.976 | 15.588 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ASP | -1 | -0.799 | -0.910 | 18.987 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | GLY | 0 | -0.016 | 0.006 | 20.540 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | LEU | 0 | -0.055 | -0.030 | 20.810 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | SER | 0 | 0.016 | 0.006 | 17.857 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | GLY | 0 | 0.003 | 0.012 | 17.002 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | THR | 0 | -0.026 | 0.000 | 18.099 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | THR | 0 | -0.032 | -0.023 | 15.951 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LEU | 0 | -0.003 | -0.008 | 17.324 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | ASN | 0 | 0.009 | -0.004 | 17.704 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLY | 0 | 0.035 | 0.013 | 17.271 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | TYR | 0 | -0.005 | -0.004 | 12.252 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | PRO | 0 | 0.078 | 0.037 | 10.353 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | VAL | 0 | -0.028 | -0.008 | 13.539 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | LEU | 0 | -0.020 | -0.009 | 9.698 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | SER | 0 | 0.039 | 0.023 | 14.357 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | TYR | 0 | 0.002 | -0.046 | 14.615 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | LEU | 0 | 0.022 | 0.003 | 14.348 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | ASP | -1 | -0.819 | -0.895 | 12.573 | 0.945 | 0.945 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | PHE | 0 | -0.012 | -0.014 | 9.000 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ILE | 0 | 0.038 | 0.012 | 9.548 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | SER | 0 | -0.092 | -0.050 | 10.615 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | LYS | 1 | 0.838 | 0.931 | 5.926 | -1.062 | -1.062 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | PRO | 0 | 0.009 | 0.019 | 3.377 | -1.781 | -1.018 | 0.326 | -0.269 | -0.821 | 0.002 |
61 | A | 61 | ALA | 0 | 0.020 | -0.028 | 2.589 | 0.807 | 3.194 | 1.479 | -1.625 | -2.242 | -0.009 |
62 | A | 62 | ASP | -1 | -0.931 | -0.944 | 2.592 | -7.863 | -6.710 | 1.720 | -0.819 | -2.053 | -0.017 |
63 | A | 63 | HIS | 0 | -0.023 | -0.008 | 5.117 | 0.462 | 0.584 | -0.001 | -0.008 | -0.113 | 0.000 |
64 | A | 64 | LYS | 1 | 0.861 | 0.937 | 6.728 | -1.565 | -1.565 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ALA | 0 | 0.031 | 0.017 | 8.960 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | VAL | 0 | 0.007 | 0.004 | 11.315 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | THR | 0 | 0.002 | 0.023 | 14.018 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ILE | 0 | 0.023 | 0.003 | 17.033 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ALA | 0 | 0.027 | 0.014 | 19.686 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ILE | 0 | -0.050 | -0.023 | 21.498 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ALA | 0 | 0.081 | 0.044 | 24.209 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.032 | -0.019 | 27.603 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | SER | 0 | 0.112 | 0.057 | 27.893 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | VAL | 0 | 0.031 | 0.020 | 28.953 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | VAL | 0 | -0.011 | -0.019 | 24.980 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.799 | 0.904 | 23.655 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | GLU | -1 | -0.768 | -0.868 | 24.297 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | LYS | 1 | 0.803 | 0.892 | 25.750 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | LEU | 0 | -0.004 | -0.001 | 20.823 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | VAL | 0 | 0.033 | 0.029 | 20.879 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.033 | -0.018 | 21.570 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | LEU | 0 | -0.067 | -0.032 | 19.461 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | LEU | 0 | 0.010 | -0.009 | 15.635 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLU | -1 | -0.854 | -0.908 | 17.615 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | LYS | 1 | 0.796 | 0.907 | 18.390 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ASP | -1 | -0.866 | -0.915 | 14.846 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | GLY | 0 | 0.007 | 0.013 | 14.621 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | VAL | 0 | -0.073 | -0.031 | 12.407 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLN | 0 | 0.021 | 0.018 | 13.210 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | HIS | 0 | -0.019 | -0.035 | 14.754 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | LEU | 0 | -0.056 | -0.029 | 12.652 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ALA | 0 | -0.008 | 0.003 | 16.972 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | VAL | 0 | -0.047 | -0.032 | 17.841 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | GLN | 0 | 0.013 | 0.014 | 20.518 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | SER | 0 | 0.017 | 0.004 | 22.478 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | THR | 0 | 0.021 | -0.005 | 24.568 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ASN | 0 | -0.022 | -0.009 | 26.041 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | -0.022 | 0.005 | 27.678 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | VAL | 0 | -0.009 | 0.003 | 29.567 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ILE | 0 | -0.007 | -0.017 | 28.200 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | LEU | 0 | -0.046 | -0.012 | 32.592 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ASP | -1 | -0.861 | -0.919 | 34.714 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | GLU | -1 | -0.927 | -0.959 | 35.921 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | -0.040 | -0.017 | 31.952 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLU | -1 | -0.911 | -0.954 | 31.519 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.031 | -0.034 | 27.375 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLY | 0 | -0.011 | 0.009 | 27.370 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | GLU | -1 | -0.906 | -0.965 | 21.823 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.038 | 0.009 | 20.862 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | SER | 0 | -0.021 | 0.000 | 21.895 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | LEU | 0 | -0.006 | -0.007 | 21.296 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | LEU | 0 | -0.022 | -0.012 | 23.884 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | CYS | 0 | -0.031 | -0.002 | 25.499 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | PRO | 0 | 0.042 | 0.025 | 25.858 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | PHE | 0 | -0.014 | -0.035 | 28.666 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | THR | 0 | -0.026 | -0.007 | 29.117 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.022 | -0.018 | 31.916 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | LEU | 0 | -0.013 | 0.003 | 30.535 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | THR | 0 | 0.002 | -0.012 | 34.426 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | SER | 0 | 0.067 | 0.012 | 36.619 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ASN | 0 | -0.022 | -0.014 | 38.184 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | ILE | 0 | -0.056 | -0.007 | 34.624 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | LYS | 1 | 0.916 | 0.988 | 33.069 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ILE | 0 | -0.009 | -0.020 | 29.856 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | GLY | 0 | -0.043 | -0.011 | 30.856 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | LYS | 1 | 0.878 | 0.917 | 26.054 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | PHE | 0 | 0.004 | -0.002 | 20.996 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | PHE | 0 | 0.040 | 0.028 | 25.552 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | HIS | 0 | 0.002 | -0.007 | 23.122 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ALA | 0 | 0.026 | 0.026 | 27.663 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ASN | 0 | 0.023 | -0.011 | 27.404 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | ILE | 0 | 0.044 | 0.024 | 29.103 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | TYR | 0 | -0.025 | -0.022 | 31.234 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | SER | 0 | -0.105 | -0.041 | 32.129 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | TYR | 0 | -0.016 | -0.037 | 33.972 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | VAL | 0 | 0.003 | -0.003 | 34.209 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | ALA | 0 | -0.004 | -0.008 | 36.891 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | HIS | 0 | 0.005 | -0.016 | 39.568 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | ASP | -1 | -0.786 | -0.886 | 40.987 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | CYS | 0 | -0.114 | -0.033 | 38.429 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | VAL | 0 | 0.021 | 0.006 | 37.674 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ILE | 0 | -0.023 | -0.019 | 33.466 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | GLY | 0 | 0.019 | 0.012 | 34.128 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ASP | -1 | -0.793 | -0.877 | 30.148 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | TYR | 0 | 0.009 | -0.007 | 25.518 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | VAL | 0 | -0.006 | 0.017 | 29.783 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | THR | 0 | -0.031 | -0.025 | 29.938 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | PHE | 0 | -0.016 | -0.012 | 31.326 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | ALA | 0 | 0.001 | 0.002 | 31.703 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PRO | 0 | 0.056 | 0.017 | 31.765 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | GLY | 0 | -0.004 | 0.008 | 33.896 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ALA | 0 | -0.030 | 0.008 | 35.696 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | LYS | 1 | 0.904 | 0.943 | 37.208 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | CYS | 0 | -0.001 | 0.019 | 38.180 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASN | 0 | -0.027 | -0.016 | 40.143 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | GLY | 0 | 0.111 | 0.056 | 42.295 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | ASN | 0 | -0.046 | -0.015 | 43.628 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | ILE | 0 | -0.026 | -0.027 | 41.670 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | HIS | 0 | 0.037 | 0.018 | 40.631 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | ILE | 0 | -0.032 | -0.024 | 36.976 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | GLU | -1 | -0.811 | -0.912 | 37.305 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | ASP | -1 | -0.809 | -0.915 | 34.188 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | -0.055 | -0.052 | 30.592 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | ALA | 0 | -0.013 | 0.029 | 34.209 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | TYR | 0 | 0.000 | -0.002 | 32.865 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | ILE | 0 | -0.019 | -0.014 | 35.506 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | GLY | 0 | 0.055 | 0.022 | 36.145 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | THR | 0 | -0.040 | -0.039 | 36.106 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | GLY | 0 | 0.021 | -0.003 | 37.698 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | ALA | 0 | -0.036 | 0.004 | 39.953 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.021 | -0.015 | 41.166 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | ILE | 0 | -0.009 | -0.001 | 40.289 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | LYS | 1 | 0.945 | 0.979 | 44.412 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLN | 0 | 0.007 | 0.013 | 46.226 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | GLY | 0 | -0.017 | -0.003 | 46.767 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | THR | 0 | -0.074 | -0.052 | 48.567 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | PRO | 0 | 0.087 | 0.025 | 48.454 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | ASP | -1 | -0.911 | -0.930 | 49.538 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | LYS | 1 | 0.794 | 0.888 | 49.650 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | PRO | 0 | 0.074 | 0.057 | 45.579 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | LEU | 0 | -0.081 | -0.019 | 45.156 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | ILE | 0 | 0.004 | -0.005 | 43.477 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | ILE | 0 | -0.029 | -0.014 | 40.424 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | GLY | 0 | 0.035 | 0.013 | 41.223 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | LYS | 1 | 0.909 | 0.932 | 35.994 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | GLY | 0 | -0.006 | -0.009 | 37.323 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ALA | 0 | -0.073 | -0.011 | 38.356 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ILE | 0 | 0.003 | -0.006 | 38.282 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | VAL | 0 | -0.016 | -0.010 | 39.770 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | GLY | 0 | 0.018 | 0.009 | 40.172 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | MET | 0 | 0.011 | -0.014 | 39.749 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLY | 0 | -0.025 | -0.007 | 41.256 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | -0.076 | -0.019 | 43.641 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | VAL | 0 | 0.019 | 0.009 | 44.944 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | VAL | 0 | 0.012 | -0.004 | 44.338 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | -0.011 | -0.013 | 47.347 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | LYS | 1 | 0.952 | 0.966 | 49.404 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | SER | 0 | 0.063 | 0.020 | 47.256 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | VAL | 0 | -0.039 | -0.005 | 44.582 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | PRO | 0 | -0.001 | -0.005 | 45.414 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | ALA | 0 | 0.069 | 0.027 | 42.908 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | GLY | 0 | -0.005 | 0.006 | 41.797 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | VAL | 0 | -0.095 | -0.022 | 42.837 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | THR | 0 | 0.026 | -0.009 | 42.324 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | VAL | 0 | -0.018 | -0.013 | 44.269 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | VAL | 0 | 0.054 | 0.022 | 44.848 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | GLY | 0 | 0.026 | 0.014 | 46.949 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | ASN | 0 | 0.030 | 0.038 | 48.846 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | PRO | 0 | 0.039 | -0.001 | 51.185 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.002 | 0.011 | 47.697 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ARG | 1 | 0.823 | 0.906 | 49.616 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | ILE | 0 | 0.020 | -0.002 | 48.676 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | LEU | 0 | -0.019 | 0.001 | 46.463 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | GLU | -1 | -0.829 | -0.884 | 44.345 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | ARG | 1 | 0.882 | 0.928 | 46.714 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | LYS | 1 | 0.986 | 1.003 | 46.995 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |