FMODB ID: 7GL8K
Calculation Name: 4LZK-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4LZK
Chain ID: A
UniProt ID: B4EII9
Base Structure: X-ray
Registration Date: 2023-06-20
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 | 159 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1421112.728732 |
---|---|
FMO2-HF: Nuclear repulsion | 1362034.191024 |
FMO2-HF: Total energy | -59078.537707 |
FMO2-MP2: Total energy | -59253.672165 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:7:SER)
Summations of interaction energy for
fragment #1(A:7: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. |
-4.14 | -1.191 | -0.042 | -1.485 | -1.423 | 0.005 |
Interaction energy analysis for fragmet #1(A:7: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 | 9 | ASN | 0 | -0.005 | 0.004 | 3.428 | -3.184 | -0.288 | -0.041 | -1.482 | -1.373 | 0.005 |
4 | A | 10 | LEU | 0 | -0.002 | -0.019 | 5.395 | 0.529 | 0.582 | -0.001 | -0.003 | -0.050 | 0.000 |
5 | A | 11 | GLU | -1 | -0.901 | -0.942 | 8.130 | -1.637 | -1.637 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 12 | LYS | 1 | 0.867 | 0.941 | 10.035 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 13 | ALA | 0 | 0.042 | 0.016 | 12.102 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 14 | ALA | 0 | -0.029 | -0.004 | 15.220 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 15 | GLN | 0 | 0.030 | 0.005 | 17.468 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 16 | SER | 0 | -0.020 | -0.020 | 21.033 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 17 | ILE | 0 | 0.015 | 0.035 | 23.473 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 18 | GLN | 0 | 0.012 | 0.004 | 26.692 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 19 | ILE | 0 | 0.023 | -0.007 | 29.911 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 20 | LEU | 0 | -0.011 | 0.002 | 32.663 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 21 | ALA | 0 | 0.019 | 0.008 | 36.250 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 22 | VAL | 0 | -0.004 | -0.016 | 38.850 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 23 | ILE | 0 | 0.017 | -0.003 | 41.742 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 24 | ASP | -1 | -0.828 | -0.923 | 44.866 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 25 | THR | 0 | 0.010 | -0.041 | 47.834 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 26 | ASN | 0 | -0.012 | -0.014 | 50.501 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 27 | TYR | 0 | -0.014 | -0.017 | 50.117 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 28 | ILE | 0 | 0.018 | 0.031 | 47.644 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 29 | LYS | 1 | 0.792 | 0.879 | 52.042 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 30 | ARG | 1 | 0.929 | 0.979 | 52.954 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 31 | SER | 0 | -0.035 | -0.026 | 53.166 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 32 | HIS | 0 | -0.062 | -0.027 | 51.188 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 33 | PRO | 0 | 0.035 | 0.013 | 55.866 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 34 | ASN | 0 | -0.049 | -0.028 | 59.096 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 35 | PRO | 0 | 0.006 | 0.029 | 54.584 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 36 | SER | 0 | -0.014 | -0.025 | 53.681 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 37 | LEU | 0 | 0.023 | 0.006 | 55.126 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 38 | ASN | 0 | 0.003 | -0.001 | 54.719 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 39 | ALA | 0 | 0.044 | 0.022 | 50.697 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 40 | GLN | 0 | -0.011 | 0.006 | 49.929 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 41 | ASN | 0 | -0.054 | -0.029 | 50.728 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 42 | PRO | 0 | 0.005 | 0.039 | 47.575 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 43 | THR | 0 | 0.003 | -0.004 | 50.405 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 44 | SER | 0 | 0.007 | 0.014 | 47.460 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 45 | ILE | 0 | 0.005 | -0.001 | 45.620 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 46 | PRO | 0 | 0.005 | 0.009 | 45.660 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 47 | SER | 0 | 0.058 | 0.013 | 40.702 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 48 | THR | 0 | -0.045 | -0.031 | 42.645 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 49 | ALA | 0 | -0.010 | 0.011 | 44.716 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 50 | LEU | 0 | -0.048 | -0.020 | 40.326 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 51 | PHE | 0 | 0.009 | 0.012 | 39.644 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 52 | MET | 0 | -0.047 | 0.019 | 34.934 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 53 | LEU | 0 | 0.012 | 0.017 | 33.748 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 54 | ASN | 0 | 0.024 | -0.014 | 28.195 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 55 | GLY | 0 | -0.040 | 0.002 | 28.332 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 56 | HIS | 0 | 0.008 | -0.008 | 24.641 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 57 | ALA | 0 | 0.038 | 0.010 | 21.172 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 58 | PRO | 0 | 0.009 | 0.007 | 16.392 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 59 | GLY | 0 | -0.011 | -0.008 | 18.051 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 60 | VAL | 0 | -0.030 | -0.005 | 18.813 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 61 | SER | 0 | -0.028 | -0.019 | 22.466 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 62 | SER | 0 | -0.065 | -0.051 | 25.162 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 63 | SER | 0 | -0.037 | -0.016 | 28.863 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 64 | GLU | -1 | -0.767 | -0.858 | 29.823 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 65 | GLY | 0 | 0.028 | 0.011 | 33.178 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 66 | ASN | 0 | -0.008 | -0.018 | 35.673 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 67 | GLY | 0 | 0.061 | 0.034 | 36.844 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 68 | ASN | 0 | -0.016 | -0.040 | 36.251 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 69 | LEU | 0 | 0.002 | 0.022 | 31.331 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 70 | GLY | 0 | 0.006 | 0.004 | 31.540 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 71 | LEU | 0 | -0.007 | 0.000 | 26.798 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 72 | LYS | 1 | 0.879 | 0.939 | 23.554 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 73 | LEU | 0 | 0.027 | 0.021 | 22.210 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 74 | ASN | 0 | -0.033 | -0.022 | 17.193 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 75 | VAL | 0 | 0.009 | -0.024 | 19.286 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 76 | GLY | 0 | -0.013 | -0.004 | 18.852 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 77 | ASP | -1 | -0.782 | -0.883 | 20.116 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 78 | LYS | 1 | 0.846 | 0.908 | 22.291 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 79 | VAL | 0 | -0.010 | -0.002 | 25.676 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 80 | SER | 0 | -0.020 | -0.043 | 28.615 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 81 | LEU | 0 | -0.029 | -0.008 | 31.839 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 82 | MET | 0 | 0.014 | 0.002 | 34.785 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 83 | GLY | 0 | 0.011 | -0.005 | 37.977 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 84 | THR | 0 | -0.047 | -0.035 | 41.000 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 85 | SER | 0 | 0.028 | 0.026 | 43.714 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 86 | LEU | 0 | 0.042 | 0.008 | 44.656 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 87 | ALA | 0 | -0.032 | 0.001 | 46.524 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 88 | ASP | -1 | -0.856 | -0.902 | 43.814 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 89 | ASN | 0 | -0.020 | -0.001 | 45.537 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 90 | SER | 0 | -0.023 | -0.013 | 48.464 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 91 | GLY | 0 | -0.012 | -0.018 | 51.158 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 92 | ASP | -1 | -0.801 | -0.869 | 51.927 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 93 | ALA | 0 | -0.066 | -0.035 | 49.440 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 94 | ALA | 0 | 0.013 | 0.004 | 46.027 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 95 | LEU | 0 | -0.011 | -0.006 | 45.198 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 96 | ILE | 0 | 0.011 | -0.002 | 39.420 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 97 | TYR | 0 | -0.080 | -0.060 | 43.402 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 98 | HIS | 0 | 0.006 | 0.004 | 41.326 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 99 | VAL | 0 | -0.003 | 0.009 | 35.949 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 100 | GLN | 0 | -0.009 | 0.005 | 38.240 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 101 | GLN | 0 | 0.005 | 0.012 | 35.110 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 102 | TYR | 0 | -0.021 | -0.014 | 37.458 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 103 | SER | 0 | -0.046 | -0.036 | 37.333 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 104 | GLY | 0 | 0.025 | 0.026 | 34.056 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 105 | ALA | 0 | -0.006 | -0.002 | 30.088 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 106 | GLN | 0 | 0.086 | 0.050 | 31.676 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 107 | VAL | 0 | -0.027 | 0.007 | 26.244 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 108 | PHE | 0 | 0.008 | -0.016 | 27.525 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 109 | ALA | 0 | -0.008 | 0.009 | 29.463 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 110 | PRO | 0 | -0.004 | -0.003 | 31.089 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 111 | PHE | 0 | 0.035 | 0.010 | 32.261 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 112 | THR | 0 | -0.027 | -0.001 | 34.761 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 113 | ALA | 0 | -0.026 | -0.007 | 36.192 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 114 | VAL | 0 | -0.011 | -0.003 | 35.003 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 115 | THR | 0 | 0.026 | 0.006 | 38.279 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 116 | ILE | 0 | -0.030 | -0.014 | 38.185 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 117 | GLU | -1 | -0.858 | -0.930 | 40.493 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 118 | GLN | 0 | -0.053 | -0.030 | 42.350 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 138 | GLN | 0 | -0.059 | -0.049 | 46.840 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 139 | VAL | 0 | 0.004 | 0.018 | 45.115 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 140 | PHE | 0 | -0.027 | -0.013 | 41.351 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 141 | GLN | 0 | -0.011 | -0.011 | 40.675 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 142 | ALA | 0 | 0.014 | 0.022 | 35.668 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 143 | PHE | 0 | -0.016 | -0.010 | 36.311 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 144 | GLU | -1 | -0.854 | -0.894 | 31.527 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 145 | SER | 0 | 0.009 | -0.012 | 30.508 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 146 | VAL | 0 | -0.002 | -0.009 | 24.506 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 147 | ALA | 0 | 0.020 | 0.036 | 23.777 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 148 | LYS | 1 | 0.839 | 0.891 | 23.555 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 149 | SER | 0 | -0.066 | -0.033 | 24.133 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 150 | ALA | 0 | 0.017 | 0.006 | 21.904 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 151 | GLY | 0 | 0.004 | 0.008 | 23.949 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 152 | SER | 0 | -0.020 | -0.021 | 26.845 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 153 | GLU | -1 | -0.790 | -0.902 | 29.643 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 154 | TYR | 0 | -0.016 | -0.017 | 32.243 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 155 | LEU | 0 | 0.020 | 0.016 | 32.358 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 156 | ALA | 0 | 0.015 | 0.006 | 36.600 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 157 | THR | 0 | 0.008 | 0.011 | 38.531 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 158 | SER | 0 | 0.030 | 0.014 | 40.877 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 159 | PHE | 0 | 0.002 | -0.011 | 44.138 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 160 | ALA | 0 | 0.012 | 0.015 | 46.181 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 161 | LEU | 0 | -0.007 | 0.001 | 49.143 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 162 | TYR | 0 | 0.013 | -0.005 | 50.520 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 163 | THR | 0 | 0.055 | 0.032 | 53.675 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 164 | ARG | 1 | 0.843 | 0.910 | 55.242 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 165 | SER | 0 | 0.030 | 0.001 | 57.988 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 166 | GLN | 0 | 0.024 | 0.001 | 61.733 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 167 | ASN | 0 | -0.028 | -0.015 | 59.817 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 168 | ARG | 1 | 0.995 | 1.011 | 59.738 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 169 | LYS | 1 | 0.972 | 0.990 | 51.735 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 170 | SER | 0 | 0.004 | 0.018 | 57.593 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 171 | LEU | 0 | -0.033 | -0.006 | 53.996 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 172 | PHE | 0 | -0.021 | -0.001 | 54.845 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 173 | GLY | 0 | 0.044 | 0.001 | 54.275 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 174 | TYR | 0 | -0.047 | -0.001 | 50.365 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 175 | PHE | 0 | 0.031 | -0.005 | 48.386 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 176 | PHE | 0 | -0.008 | -0.009 | 43.689 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 177 | TRP | 0 | 0.029 | 0.010 | 38.359 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 178 | VAL | 0 | 0.014 | 0.001 | 38.876 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 179 | TRP | 0 | -0.023 | -0.019 | 31.517 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 180 | GLN | 0 | -0.041 | -0.017 | 33.149 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 181 | ALA | 0 | 0.028 | 0.024 | 29.109 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 182 | ALA | 0 | 0.000 | -0.004 | 26.471 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 183 | ALA | 0 | 0.010 | 0.023 | 22.935 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 184 | ALA | 0 | -0.040 | -0.006 | 18.439 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |