![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 2JVZR
Calculation Name: 3SIR-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3SIR
Chain ID: A
UniProt ID: O01382
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 | 214 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2655832.682406 |
---|---|
FMO2-HF: Nuclear repulsion | 2567952.767831 |
FMO2-HF: Total energy | -87879.914575 |
FMO2-MP2: Total energy | -88131.554727 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030173/ligand_interaction/ligand_F030173.png)
Ligand Interaction
![ligand interaction](./Kdata/F030173/ligand_interaction/ligand_interaction_F030173.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:ALA)
Summations of interaction energy for
fragment #1(A:1:ALA)
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. |
-3.252 | 1.514 | 0.088 | -2.381 | -2.472 | 0.005 |
Interaction energy analysis for fragmet #1(A:1:ALA)
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 | GLY | 0 | 0.033 | 0.014 | 3.547 | -2.342 | 0.696 | -0.025 | -1.601 | -1.413 | 0.000 |
4 | A | 4 | SER | 0 | -0.032 | -0.058 | 3.351 | -0.356 | 0.213 | 0.015 | -0.183 | -0.400 | 0.001 |
5 | A | 5 | VAL | 0 | -0.071 | 0.034 | 3.454 | 0.179 | 1.366 | 0.099 | -0.596 | -0.690 | 0.004 |
6 | A | 6 | THR | 0 | -0.025 | 0.013 | 5.760 | -0.824 | -0.852 | -0.001 | -0.001 | 0.031 | 0.000 |
7 | A | 7 | ASP | -1 | -0.865 | -1.016 | 9.424 | 1.129 | 1.129 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ARG | 1 | 1.014 | 1.026 | 12.372 | -0.597 | -0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | HIS | 0 | -0.137 | -0.015 | 14.938 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ALA | 0 | 0.060 | -0.017 | 12.862 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ALA | 0 | 0.092 | 0.057 | 8.772 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLU | -1 | -0.947 | -0.964 | 9.721 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | TYR | 0 | -0.152 | -0.155 | 12.694 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ASN | 0 | 0.013 | -0.006 | 16.341 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | MET | 0 | -0.099 | -0.033 | 17.777 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ARG | 1 | 0.971 | 0.970 | 18.285 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | HIS | 0 | -0.056 | -0.002 | 22.000 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LYS | 1 | 0.914 | 0.980 | 25.112 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ASN | 0 | 0.032 | -0.001 | 28.561 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ARG | 1 | 0.861 | 0.937 | 22.148 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | GLY | 0 | 0.064 | 0.021 | 26.023 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | MET | 0 | -0.014 | 0.016 | 28.617 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ALA | 0 | -0.002 | 0.003 | 29.719 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LEU | 0 | -0.022 | -0.011 | 31.261 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ILE | 0 | 0.035 | 0.015 | 32.607 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | PHE | 0 | -0.010 | -0.013 | 34.945 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ASN | 0 | -0.042 | -0.113 | 37.387 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | HIS | 1 | 0.839 | 0.942 | 39.404 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLU | -1 | -0.816 | -0.898 | 41.249 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | HIS | 0 | -0.053 | -0.043 | 44.418 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | PHE | 0 | -0.005 | 0.005 | 47.512 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 43 | ASN | 0 | 0.014 | -0.011 | 38.882 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 44 | VAL | 0 | 0.076 | 0.032 | 38.252 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 45 | ASP | -1 | -0.860 | -0.937 | 34.676 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 46 | CYM | -1 | -0.826 | -0.829 | 34.409 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 47 | GLU | -1 | -0.916 | -0.940 | 36.115 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 48 | ASN | 0 | -0.042 | -0.041 | 32.232 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 49 | LEU | 0 | 0.030 | 0.020 | 28.878 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 50 | THR | 0 | 0.031 | 0.002 | 30.824 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 51 | ARG | 1 | 0.929 | 0.974 | 32.183 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 52 | VAL | 0 | -0.009 | -0.001 | 26.080 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 53 | LEU | 0 | 0.007 | -0.009 | 26.661 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 54 | LYS | 1 | 0.961 | 0.987 | 28.692 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 55 | GLN | 0 | -0.021 | -0.015 | 26.860 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 56 | LEU | 0 | -0.092 | -0.037 | 22.574 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 57 | ASP | -1 | -0.915 | -0.951 | 25.112 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 58 | PHE | 0 | -0.063 | -0.038 | 24.428 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 59 | GLU | -1 | -0.923 | -0.962 | 29.324 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 60 | VAL | 0 | -0.069 | -0.032 | 31.732 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 61 | THR | 0 | -0.034 | -0.004 | 34.126 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 62 | VAL | 0 | 0.039 | 0.005 | 36.548 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 63 | TYR | 0 | -0.022 | -0.008 | 37.621 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 64 | LYS | 1 | 0.971 | 0.971 | 40.537 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 65 | ASP | -1 | -0.737 | -0.850 | 42.784 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 66 | CYS | 0 | -0.089 | -0.054 | 43.491 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 67 | ARG | 1 | 0.879 | 0.946 | 45.937 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 68 | TYR | 0 | 0.110 | 0.047 | 36.912 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 69 | LYS | 1 | 0.879 | 0.919 | 42.011 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 70 | ASP | -1 | -0.796 | -0.893 | 43.352 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 71 | ILE | 0 | -0.006 | 0.010 | 37.878 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 72 | LEU | 0 | -0.067 | -0.038 | 37.994 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 73 | ARG | 1 | 0.999 | 1.004 | 38.957 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 74 | THR | 0 | 0.013 | 0.014 | 38.515 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 75 | ILE | 0 | -0.017 | 0.004 | 34.224 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 76 | GLU | -1 | -0.985 | -0.985 | 36.334 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 77 | TYR | 0 | -0.010 | -0.030 | 37.926 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 78 | SER | 0 | 0.022 | -0.007 | 34.741 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 79 | ALA | 0 | -0.023 | -0.004 | 33.591 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 80 | SER | 0 | -0.029 | -0.008 | 34.663 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 81 | GLN | 0 | -0.041 | 0.009 | 35.135 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 82 | ASN | 0 | 0.045 | 0.046 | 33.571 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 83 | HIS | 0 | -0.017 | -0.053 | 29.854 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 84 | SER | 0 | -0.029 | -0.044 | 29.233 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 85 | ASP | -1 | -0.908 | -0.944 | 28.842 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 86 | SER | 0 | -0.060 | -0.043 | 27.657 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 87 | ASP | -1 | -0.750 | -0.859 | 22.557 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 88 | CYS | 0 | -0.115 | -0.063 | 22.770 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 89 | ILE | 0 | 0.012 | 0.005 | 24.752 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 90 | LEU | 0 | -0.014 | 0.010 | 25.208 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 91 | VAL | 0 | 0.013 | 0.013 | 27.905 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 92 | ALA | 0 | 0.007 | -0.009 | 29.629 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 93 | ILE | 0 | -0.036 | -0.008 | 31.703 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 94 | LEU | 0 | 0.051 | 0.019 | 32.568 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 95 | SER | 0 | 0.001 | -0.005 | 35.895 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 96 | HIS | 0 | -0.066 | -0.053 | 38.123 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 97 | GLY | 0 | 0.041 | -0.004 | 40.589 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 98 | GLU | -1 | -0.929 | -0.935 | 41.378 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 99 | MET | 0 | -0.026 | -0.024 | 44.449 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 100 | GLY | 0 | 0.033 | 0.033 | 44.596 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 101 | TYR | 0 | 0.012 | 0.002 | 41.668 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 102 | ILE | 0 | 0.011 | 0.008 | 46.336 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 103 | TYR | 0 | 0.009 | 0.000 | 41.696 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 104 | ALA | 0 | -0.009 | -0.008 | 47.001 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 105 | LYS | 1 | 1.056 | 1.045 | 47.343 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 106 | ASP | -1 | -0.877 | -0.926 | 46.791 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 107 | THR | 0 | -0.073 | -0.097 | 43.342 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 108 | GLN | 0 | 0.044 | 0.035 | 40.378 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 109 | TYR | 0 | -0.082 | -0.322 | 40.564 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 110 | LYS | 1 | 1.323 | 0.945 | 40.452 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 111 | LEU | 0 | 0.043 | -0.109 | 37.315 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 112 | ASH | 0 | -0.133 | 0.355 | 36.533 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 113 | ASN | 0 | -0.053 | 0.014 | 36.026 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 114 | ILE | 0 | -0.122 | 0.117 | 35.016 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 115 | TRP | 0 | 0.072 | 0.029 | 29.354 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 116 | SER | 0 | -0.086 | -0.053 | 31.902 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 117 | PHE | 0 | 0.007 | -0.005 | 33.653 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 118 | PHE | 0 | 0.077 | 0.024 | 29.417 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 119 | THR | 0 | -0.112 | -0.036 | 28.850 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 120 | ALA | 0 | 0.117 | 0.042 | 26.653 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 121 | ASN | 0 | -0.005 | -0.011 | 28.719 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 122 | HIS | 1 | 0.834 | 0.912 | 32.167 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 123 | CYS | 0 | 0.010 | 0.027 | 30.782 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 124 | PRO | 0 | 0.059 | 0.034 | 30.035 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 125 | SER | 0 | 0.025 | 0.021 | 29.640 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 126 | LEU | 0 | -0.027 | -0.016 | 26.273 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 127 | ALA | 0 | 0.032 | 0.022 | 26.099 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 128 | GLY | 0 | -0.012 | 0.006 | 21.732 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 129 | LYS | 1 | 0.840 | 0.933 | 20.910 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 130 | PRO | 0 | 0.028 | 0.021 | 19.260 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 131 | LYS | 1 | 0.838 | 0.923 | 21.739 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 132 | LEU | 0 | -0.008 | -0.007 | 21.080 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 133 | PHE | 0 | -0.033 | -0.018 | 24.759 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 134 | PHE | 0 | 0.011 | 0.001 | 23.418 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 135 | ILE | 0 | -0.016 | -0.006 | 28.440 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 136 | GLN | 0 | 0.028 | 0.015 | 31.010 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 137 | ALA | 0 | -0.023 | -0.014 | 33.468 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 138 | CYS | 0 | 0.056 | 0.034 | 35.865 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 139 | GLN | 0 | -0.008 | -0.009 | 35.994 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 140 | GLY | 0 | -0.055 | -0.020 | 38.615 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 141 | ASP | -1 | -0.953 | -0.974 | 37.251 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 142 | ARG | 1 | 0.981 | 0.974 | 36.248 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 143 | LEU | 0 | 0.011 | 0.009 | 28.355 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 144 | ASP | -1 | -0.855 | -0.925 | 31.767 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 145 | GLY | 0 | -0.008 | 0.033 | 29.118 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 163 | SER | 0 | -0.068 | -0.038 | 37.151 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 164 | TYR | 0 | -0.058 | -0.042 | 32.381 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 165 | LYS | 1 | 0.973 | 0.974 | 32.488 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 166 | ILE | 0 | 0.028 | -0.012 | 26.200 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 167 | PRO | 0 | -0.098 | -0.003 | 27.086 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 168 | VAL | 0 | 0.084 | -0.055 | 26.054 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 169 | HIS | 1 | 0.846 | 0.915 | 25.499 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 170 | ALA | 0 | 0.086 | 0.041 | 21.602 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 171 | ASP | -1 | -0.764 | -0.821 | 19.724 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 172 | PHE | 0 | -0.055 | -0.021 | 21.248 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 173 | LEU | 0 | 0.050 | 0.022 | 19.088 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 174 | ILE | 0 | -0.022 | -0.005 | 22.578 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 175 | ALA | 0 | 0.017 | 0.019 | 23.754 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 176 | TYR | 0 | 0.040 | 0.011 | 25.264 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 177 | SER | 0 | 0.020 | 0.013 | 28.323 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 178 | THR | 0 | 0.016 | 0.003 | 30.710 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 179 | VAL | 0 | -0.020 | 0.011 | 34.372 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 180 | PRO | 0 | 0.009 | 0.015 | 37.102 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 181 | GLY | 0 | 0.066 | 0.010 | 40.118 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 182 | PHE | 0 | -0.077 | -0.039 | 42.105 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 183 | TYR | 0 | 0.093 | 0.058 | 45.159 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 184 | SER | 0 | 0.018 | -0.014 | 46.233 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 185 | TRP | 0 | -0.013 | 0.000 | 42.494 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 186 | ARG | 1 | 0.994 | 0.993 | 46.731 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 187 | ASN | 0 | -0.053 | -0.037 | 43.725 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 188 | THR | 0 | 0.000 | 0.003 | 43.593 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 189 | THR | 0 | -0.032 | 0.006 | 41.171 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 190 | ARG | 1 | 0.966 | 0.980 | 37.730 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 191 | GLY | 0 | 0.064 | 0.040 | 36.979 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 192 | SER | 0 | 0.021 | 0.022 | 33.169 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 193 | TRP | 0 | 0.148 | 0.060 | 31.235 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 194 | PHE | 0 | 0.030 | 0.065 | 25.642 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 195 | MET | 0 | 0.024 | 0.014 | 28.284 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 196 | GLN | 0 | -0.052 | -0.029 | 29.995 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 197 | SER | 0 | -0.048 | -0.093 | 26.441 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 198 | LEU | 0 | -0.006 | 0.016 | 23.951 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 199 | CYS | 0 | -0.055 | -0.045 | 25.188 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 200 | ALA | 0 | 0.008 | 0.013 | 26.561 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 201 | GLU | -1 | -0.837 | -0.938 | 20.142 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 202 | LEU | 0 | 0.065 | 0.022 | 21.735 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 203 | ALA | 0 | -0.043 | -0.011 | 22.853 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 204 | ALA | 0 | -0.080 | -0.021 | 22.645 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 205 | ASN | 0 | -0.041 | -0.058 | 17.418 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 206 | GLY | 0 | 0.022 | 0.017 | 17.959 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 207 | LYS | 1 | 0.911 | 0.946 | 18.600 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 208 | ARG | 1 | 0.842 | 0.936 | 15.667 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 209 | LEU | 0 | 0.017 | 0.014 | 12.502 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 210 | ASP | -1 | -0.889 | -0.933 | 11.333 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 211 | ILE | 0 | 0.039 | 0.007 | 13.531 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 212 | LEU | 0 | 0.030 | 0.011 | 13.194 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 213 | THR | 0 | 0.010 | 0.034 | 11.217 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 214 | LEU | 0 | 0.035 | 0.039 | 14.553 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 215 | LEU | 0 | -0.070 | -0.053 | 17.728 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 216 | THR | 0 | 0.028 | -0.009 | 16.094 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 217 | PHE | 0 | -0.014 | -0.012 | 14.950 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 218 | VAL | 0 | -0.050 | -0.024 | 20.003 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 219 | CYS | 0 | -0.043 | -0.008 | 21.445 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 220 | GLN | 0 | 0.055 | 0.022 | 20.361 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 221 | ARG | 1 | 0.937 | 0.970 | 23.147 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 222 | VAL | 0 | 0.008 | 0.017 | 25.780 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 223 | ALA | 0 | 0.008 | 0.013 | 25.978 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 224 | VAL | 0 | -0.138 | -0.093 | 26.161 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 225 | ASP | -1 | -0.898 | -0.935 | 28.209 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 226 | PHE | 0 | -0.099 | -0.033 | 31.250 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 241 | GLN | 0 | -0.061 | -0.051 | 32.163 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 242 | ILE | 0 | 0.083 | 0.044 | 24.798 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 243 | PRO | 0 | -0.090 | -0.032 | 24.708 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 244 | CYS | 0 | 0.034 | 0.014 | 24.966 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 245 | ILE | 0 | -0.026 | -0.008 | 19.898 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 246 | THR | 0 | -0.014 | -0.018 | 21.917 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 247 | THR | 0 | -0.002 | 0.014 | 16.871 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 248 | MET | 0 | -0.020 | 0.059 | 19.405 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 249 | LEU | 0 | -0.051 | -0.018 | 16.136 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 250 | THR | 0 | -0.014 | -0.014 | 15.945 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 251 | ARG | 1 | 0.938 | 0.974 | 12.711 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 252 | ILE | 0 | 0.028 | 0.028 | 7.686 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 253 | LEU | 0 | 0.013 | 0.006 | 12.023 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 254 | ARG | 1 | 1.003 | 0.986 | 9.910 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 255 | PHE | 0 | 0.003 | 0.009 | 15.742 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 256 | SER | 0 | 0.005 | 0.006 | 16.502 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |