![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: V5581
Calculation Name: 4AEZ-C-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4AEZ
Chain ID: C
UniProt ID: O14417
Base Structure: X-ray
Registration Date: 2023-06-21
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 | 215 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2506588.759565 |
---|---|
FMO2-HF: Nuclear repulsion | 2417679.504758 |
FMO2-HF: Total energy | -88909.254808 |
FMO2-MP2: Total energy | -89171.348227 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F025209/ligand_interaction/ligand_F025209.png)
Ligand Interaction
![ligand interaction](./Kdata/F025209/ligand_interaction/ligand_interaction_F025209.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(C:9:ASN)
Summations of interaction energy for
fragment #1(C:9:ASN)
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. |
-1.311 | 0.416 | -0.025 | -0.772 | -0.93 | 0 |
Interaction energy analysis for fragmet #1(C:9:ASN)
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 | C | 11 | VAL | 0 | -0.032 | -0.010 | 3.808 | -0.240 | 1.487 | -0.025 | -0.772 | -0.930 | 0.000 |
4 | C | 12 | HIS | 0 | 0.007 | 0.003 | 5.879 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | C | 13 | MET | 0 | 0.049 | 0.016 | 8.809 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | C | 14 | ASP | -1 | -0.835 | -0.912 | 12.223 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 15 | VAL | 0 | 0.010 | 0.000 | 9.246 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 16 | ILE | 0 | -0.017 | 0.012 | 10.322 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 17 | GLU | -1 | -0.840 | -0.913 | 13.211 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 18 | GLN | 0 | -0.052 | -0.026 | 14.131 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 19 | SER | 0 | 0.012 | -0.009 | 15.240 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | C | 20 | LYS | 1 | 0.824 | 0.896 | 17.491 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | C | 21 | GLU | -1 | -0.901 | -0.951 | 19.118 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | C | 22 | ASN | 0 | -0.094 | -0.044 | 19.658 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 23 | ILE | 0 | -0.057 | -0.021 | 16.369 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 24 | GLU | -1 | -0.774 | -0.868 | 20.063 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 25 | PRO | 0 | 0.011 | 0.010 | 21.399 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 26 | ARG | 1 | 0.788 | 0.877 | 18.383 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 27 | LYS | 1 | 0.900 | 0.930 | 21.696 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 28 | ALA | 0 | -0.047 | -0.022 | 19.439 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 29 | GLY | 0 | 0.000 | 0.018 | 17.586 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 30 | HIS | 0 | -0.040 | -0.038 | 14.581 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 31 | SER | 0 | -0.012 | 0.001 | 10.206 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 32 | ALA | 0 | 0.084 | 0.031 | 7.603 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 33 | SER | 0 | 0.021 | 0.002 | 5.815 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 34 | ALA | 0 | -0.007 | 0.007 | 7.474 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 35 | LEU | 0 | 0.044 | 0.027 | 11.058 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 36 | ALA | 0 | -0.009 | 0.000 | 7.634 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 37 | LYS | 1 | 0.914 | 0.962 | 9.522 | -0.783 | -0.783 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | C | 38 | SER | 0 | -0.028 | -0.025 | 11.510 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 39 | SER | 0 | -0.018 | -0.026 | 12.420 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 40 | SER | 0 | -0.080 | -0.032 | 11.460 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 41 | ARG | 1 | 0.753 | 0.890 | 13.982 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 42 | ASN | 0 | 0.017 | 0.007 | 16.922 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 43 | HIS | 0 | -0.002 | 0.000 | 19.495 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 44 | THR | 0 | 0.001 | -0.010 | 21.369 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 45 | GLU | -1 | -0.878 | -0.953 | 23.491 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 46 | LYS | 1 | 0.954 | 0.975 | 19.918 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | C | 47 | GLU | -1 | -0.815 | -0.891 | 17.248 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 48 | VAL | 0 | 0.043 | 0.016 | 20.692 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | C | 49 | ALA | 0 | -0.010 | -0.004 | 23.324 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 50 | GLY | 0 | -0.016 | -0.010 | 20.177 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 51 | LEU | 0 | 0.003 | 0.007 | 17.826 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 52 | GLN | 0 | 0.022 | 0.011 | 20.890 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | C | 53 | LYS | 1 | 0.930 | 0.953 | 22.473 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 54 | GLU | -1 | -0.889 | -0.926 | 16.512 | 0.619 | 0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 55 | ARG | 1 | 0.853 | 0.925 | 20.904 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | C | 56 | MET | 0 | -0.030 | -0.021 | 23.420 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 57 | GLY | 0 | -0.020 | -0.002 | 22.604 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 58 | HIS | 0 | 0.005 | -0.009 | 18.146 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 59 | GLU | -1 | -0.746 | -0.816 | 23.240 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 60 | ARG | 1 | 0.975 | 0.996 | 25.037 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 61 | LYS | 1 | 0.863 | 0.940 | 19.587 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 62 | ILE | 0 | 0.028 | 0.004 | 25.755 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 63 | GLU | -1 | -0.949 | -0.957 | 27.990 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 64 | THR | 0 | -0.026 | -0.015 | 28.277 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 65 | SER | 0 | -0.047 | -0.034 | 27.795 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 66 | GLU | -1 | -0.940 | -0.965 | 29.003 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 67 | SER | 0 | -0.056 | -0.035 | 30.523 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 68 | LEU | 0 | -0.072 | -0.031 | 25.135 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 69 | ASP | -1 | -0.868 | -0.925 | 27.899 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 70 | ASP | -1 | -0.811 | -0.868 | 24.730 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 71 | PRO | 0 | 0.032 | 0.022 | 25.606 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 72 | LEU | 0 | -0.032 | -0.017 | 25.181 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 73 | GLN | 0 | -0.038 | -0.030 | 18.882 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 74 | VAL | 0 | 0.035 | 0.018 | 21.508 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 75 | TRP | 0 | 0.040 | 0.002 | 22.465 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 76 | ILE | 0 | -0.032 | 0.000 | 19.017 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 77 | ASP | -1 | -0.863 | -0.920 | 17.852 | 0.453 | 0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 78 | TYR | 0 | -0.079 | -0.044 | 18.353 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 79 | ILE | 0 | 0.020 | -0.014 | 20.740 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 80 | LYS | 1 | 0.855 | 0.903 | 12.125 | -0.806 | -0.806 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 81 | TRP | 0 | -0.019 | -0.027 | 16.522 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | C | 82 | THR | 0 | 0.013 | 0.001 | 17.578 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 83 | LEU | 0 | -0.037 | -0.025 | 18.432 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | C | 84 | ASP | -1 | -0.849 | -0.905 | 13.595 | 0.800 | 0.800 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 85 | ASN | 0 | -0.021 | -0.019 | 15.177 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 86 | PHE | 0 | 0.013 | 0.011 | 17.025 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 87 | PRO | 0 | 0.033 | 0.041 | 16.820 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 88 | GLN | 0 | 0.098 | 0.034 | 18.798 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 89 | GLY | 0 | -0.002 | 0.004 | 21.904 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 90 | GLU | -1 | -0.853 | -0.906 | 23.715 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 91 | THR | 0 | 0.012 | -0.001 | 25.561 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 92 | LYS | 1 | 0.970 | 0.978 | 28.003 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 93 | THR | 0 | -0.016 | -0.016 | 25.944 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 94 | SER | 0 | 0.002 | -0.002 | 23.659 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 95 | GLY | 0 | 0.033 | 0.023 | 25.206 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 96 | LEU | 0 | 0.027 | 0.017 | 23.336 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 97 | VAL | 0 | 0.027 | 0.005 | 26.390 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 98 | THR | 0 | 0.009 | 0.008 | 29.734 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 99 | LEU | 0 | -0.033 | -0.005 | 23.930 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 100 | LEU | 0 | 0.001 | -0.006 | 25.311 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 101 | GLU | -1 | -0.763 | -0.834 | 28.624 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 102 | ARG | 1 | 0.768 | 0.855 | 29.201 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 103 | CYS | 0 | 0.003 | 0.021 | 27.767 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 104 | THR | 0 | -0.009 | -0.019 | 29.886 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 105 | ARG | 1 | 0.831 | 0.893 | 32.166 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 106 | GLU | -1 | -0.920 | -0.945 | 31.233 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 107 | PHE | 0 | -0.005 | -0.020 | 28.526 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 108 | VAL | 0 | 0.020 | 0.039 | 33.830 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 109 | ARG | 1 | 0.928 | 0.942 | 36.812 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 110 | ASN | 0 | 0.021 | 0.015 | 33.643 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 111 | PRO | 0 | 0.023 | -0.007 | 35.769 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 112 | LEU | 0 | 0.003 | 0.016 | 30.490 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 113 | TYR | 0 | -0.023 | -0.050 | 27.901 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 114 | LYS | 1 | 0.814 | 0.928 | 32.301 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 115 | ASP | -1 | -0.858 | -0.947 | 33.346 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 116 | ASP | -1 | -0.821 | -0.876 | 26.964 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 117 | VAL | 0 | -0.012 | -0.030 | 25.390 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 118 | ARG | 1 | 0.731 | 0.825 | 22.639 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | C | 119 | TYR | 0 | 0.031 | 0.013 | 25.428 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | C | 120 | LEU | 0 | 0.011 | 0.010 | 28.267 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | C | 121 | ARG | 1 | 0.924 | 0.958 | 21.933 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | C | 122 | ILE | 0 | 0.044 | 0.028 | 24.204 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | C | 123 | TRP | 0 | 0.044 | 0.007 | 27.011 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | C | 124 | MET | 0 | -0.109 | -0.046 | 28.545 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | C | 125 | GLN | 0 | -0.037 | -0.023 | 22.692 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | C | 126 | TYR | 0 | -0.002 | -0.021 | 27.718 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | C | 127 | VAL | 0 | 0.013 | 0.001 | 30.584 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | C | 128 | ASN | 0 | -0.086 | -0.033 | 28.624 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | C | 129 | TYR | 0 | -0.041 | -0.019 | 26.750 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 130 | ILE | 0 | -0.045 | -0.011 | 33.192 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 131 | ASP | -1 | -0.875 | -0.927 | 36.631 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 132 | GLU | -1 | -0.971 | -0.987 | 39.807 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 133 | PRO | 0 | -0.010 | -0.013 | 37.319 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 134 | VAL | 0 | -0.031 | -0.012 | 39.025 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 135 | GLU | -1 | -0.830 | -0.913 | 41.896 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 136 | LEU | 0 | -0.022 | 0.006 | 34.788 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 137 | PHE | 0 | 0.004 | -0.020 | 35.028 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | C | 138 | SER | 0 | -0.002 | -0.014 | 39.258 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | C | 139 | PHE | 0 | 0.012 | 0.018 | 38.384 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | C | 140 | LEU | 0 | 0.014 | -0.003 | 34.873 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | C | 141 | ALA | 0 | -0.023 | -0.016 | 38.899 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | C | 142 | HIS | 0 | -0.020 | 0.006 | 41.525 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | C | 143 | HIS | 0 | -0.084 | -0.042 | 39.951 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | C | 144 | HIS | 0 | -0.019 | -0.008 | 40.321 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | C | 145 | ILE | 0 | 0.011 | 0.015 | 34.463 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | C | 146 | GLY | 0 | 0.027 | 0.014 | 34.006 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | C | 147 | GLN | 0 | 0.001 | 0.000 | 34.840 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | C | 148 | GLU | -1 | -0.745 | -0.839 | 35.543 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | C | 149 | SER | 0 | -0.010 | -0.002 | 30.903 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | C | 150 | SER | 0 | -0.043 | -0.057 | 31.820 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | C | 151 | ILE | 0 | 0.007 | -0.007 | 27.198 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | C | 152 | PHE | 0 | 0.047 | 0.047 | 31.611 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | C | 153 | TYR | 0 | -0.018 | -0.041 | 34.482 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | C | 154 | GLU | -1 | -0.771 | -0.835 | 31.273 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | C | 155 | GLU | -1 | -0.808 | -0.902 | 30.080 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | C | 156 | TYR | 0 | 0.004 | 0.011 | 34.450 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | C | 157 | ALA | 0 | -0.011 | -0.016 | 38.062 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | C | 158 | ASN | 0 | -0.016 | -0.005 | 33.194 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | C | 159 | TYR | 0 | 0.043 | 0.041 | 37.313 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | C | 160 | PHE | 0 | 0.002 | -0.011 | 38.742 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | C | 161 | GLU | -1 | -0.761 | -0.848 | 39.414 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | C | 162 | SER | 0 | -0.079 | -0.035 | 38.063 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | C | 163 | ARG | 1 | 0.900 | 0.940 | 40.116 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | C | 164 | GLY | 0 | 0.032 | 0.027 | 43.267 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | C | 165 | LEU | 0 | -0.065 | -0.032 | 44.907 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | C | 166 | PHE | 0 | 0.092 | 0.025 | 43.130 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | C | 167 | GLN | 0 | 0.052 | 0.047 | 45.989 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | C | 168 | LYS | 1 | 0.850 | 0.916 | 45.824 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | C | 169 | ALA | 0 | 0.028 | 0.011 | 41.890 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | C | 170 | ASP | -1 | -0.782 | -0.886 | 42.907 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | C | 171 | GLU | -1 | -0.853 | -0.905 | 45.058 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | C | 172 | VAL | 0 | -0.053 | -0.017 | 40.084 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | C | 173 | TYR | 0 | 0.051 | 0.018 | 37.274 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | C | 174 | GLN | 0 | 0.067 | 0.035 | 41.839 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | C | 175 | LYS | 1 | 0.834 | 0.920 | 41.798 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | C | 176 | GLY | 0 | 0.088 | 0.041 | 39.927 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | C | 177 | LYS | 1 | 0.880 | 0.929 | 40.475 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | C | 178 | ARG | 1 | 0.844 | 0.925 | 42.192 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | C | 179 | MET | 0 | -0.051 | -0.017 | 40.133 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | C | 180 | LYS | 1 | 0.886 | 0.964 | 39.019 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | C | 181 | ALA | 0 | 0.012 | 0.015 | 35.805 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | C | 182 | LYS | 1 | 0.815 | 0.909 | 32.550 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | C | 183 | PRO | 0 | 0.039 | -0.022 | 28.429 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | C | 184 | PHE | 0 | 0.058 | 0.013 | 31.667 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | C | 185 | LEU | 0 | 0.042 | 0.040 | 29.706 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | C | 186 | ARG | 1 | 0.831 | 0.879 | 26.367 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | C | 187 | PHE | 0 | 0.007 | 0.007 | 31.821 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | C | 188 | GLN | 0 | -0.006 | 0.002 | 34.905 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | C | 189 | GLN | 0 | 0.002 | -0.001 | 32.715 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | C | 190 | LYS | 1 | 0.890 | 0.951 | 30.793 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | C | 191 | TYR | 0 | -0.026 | -0.023 | 35.358 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | C | 192 | GLN | 0 | -0.012 | -0.004 | 38.377 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | C | 193 | GLN | 0 | 0.013 | 0.000 | 32.904 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | C | 194 | PHE | 0 | -0.025 | -0.001 | 38.383 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | C | 195 | THR | 0 | 0.009 | -0.012 | 40.040 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | C | 196 | HIS | 0 | -0.093 | -0.042 | 40.784 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | C | 197 | ARG | 1 | 0.884 | 0.896 | 36.551 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | C | 198 | TRP | 0 | -0.068 | -0.027 | 42.289 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | C | 199 | LEU | 0 | -0.042 | -0.027 | 45.364 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | C | 200 | GLU | -1 | -0.903 | -0.943 | 42.143 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | C | 201 | PHE | 0 | -0.042 | -0.031 | 40.749 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | C | 202 | ALA | 0 | -0.059 | -0.013 | 46.540 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | C | 203 | PRO | 0 | 0.081 | 0.049 | 49.347 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | C | 204 | GLN | 0 | 0.001 | 0.001 | 51.410 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | C | 205 | SER | 0 | -0.071 | -0.042 | 50.698 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | C | 206 | PHE | 0 | -0.014 | -0.008 | 47.195 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | C | 207 | SER | 0 | -0.010 | -0.026 | 51.541 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | C | 208 | SER | 0 | -0.036 | -0.001 | 50.650 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | C | 209 | ASN | 0 | -0.019 | -0.031 | 52.705 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | C | 210 | THR | 0 | 0.059 | 0.020 | 52.007 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | C | 211 | ASN | 0 | -0.067 | -0.024 | 53.893 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | C | 212 | SER | 0 | 0.020 | 0.025 | 56.522 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | C | 213 | VAL | 0 | 0.009 | -0.004 | 57.616 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | C | 214 | ASN | 0 | -0.001 | -0.002 | 60.355 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | C | 215 | PRO | 0 | -0.015 | -0.014 | 62.965 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | C | 216 | LEU | 0 | -0.016 | -0.011 | 65.625 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | C | 217 | GLN | 0 | 0.028 | 0.039 | 64.724 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | C | 218 | THR | 0 | 0.002 | -0.011 | 69.396 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | C | 219 | THR | 0 | -0.038 | -0.022 | 67.569 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | C | 220 | PHE | 0 | -0.018 | -0.019 | 70.820 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | C | 221 | GLU | -1 | -0.901 | -0.938 | 74.176 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | C | 222 | SER | 0 | -0.019 | -0.007 | 77.876 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | C | 223 | THR | 0 | -0.035 | -0.009 | 80.686 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |