![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: JQN29
Calculation Name: 5CDK-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5CDK
Chain ID: A
UniProt ID: A8JE91
Base Structure: X-ray
Registration Date: 2023-09-23
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 | OptAll |
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 | 181 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1908137.055008 |
---|---|
FMO2-HF: Nuclear repulsion | 1837466.447918 |
FMO2-HF: Total energy | -70670.607091 |
FMO2-MP2: Total energy | -70876.096322 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F036699/ligand_interaction/ligand_F036699.png)
Ligand Interaction
![ligand interaction](./Kdata/F036699/ligand_interaction/ligand_interaction_F036699.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:SER)
Summations of interaction energy for
fragment #1(A:1: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. |
-25.525 | -15.355 | 12.271 | -9.379 | -13.061 | -0.053 |
Interaction energy analysis for fragmet #1(A:1: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 | 3 | PHE | 0 | 0.011 | -0.005 | 2.609 | -1.509 | 1.693 | 0.232 | -1.603 | -1.830 | 0.008 |
4 | A | 4 | GLU | -1 | -0.820 | -0.898 | 6.468 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | ARG | 1 | 0.815 | 0.904 | 8.532 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | GLY | 0 | 0.058 | 0.056 | 9.443 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | TYR | 0 | -0.078 | -0.051 | 11.955 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | THR | 0 | -0.059 | -0.051 | 14.180 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | SER | 0 | 0.013 | -0.006 | 16.708 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | PRO | 0 | 0.046 | 0.027 | 18.323 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | TYR | 0 | 0.033 | 0.008 | 20.008 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PHE | 0 | 0.031 | 0.006 | 16.395 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | -0.050 | 0.004 | 17.299 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | THR | 0 | 0.013 | 0.001 | 16.958 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ASP | -1 | -0.799 | -0.871 | 18.762 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | PRO | 0 | 0.012 | -0.010 | 20.011 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLU | -1 | -0.917 | -0.956 | 22.680 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ARG | 1 | 0.821 | 0.883 | 18.544 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | MET | 0 | -0.037 | 0.006 | 18.840 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ILE | 0 | 0.009 | 0.020 | 14.417 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | CYS | 0 | -0.026 | -0.012 | 13.453 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | GLU | -1 | -0.877 | -0.926 | 12.511 | -0.829 | -0.829 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | TYR | 0 | -0.009 | -0.022 | 12.285 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | GLU | -1 | -0.842 | -0.925 | 11.785 | -1.004 | -1.004 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ASN | 0 | -0.026 | -0.022 | 12.979 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | CYS | 0 | -0.055 | -0.004 | 10.740 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LYS | 1 | 0.930 | 0.958 | 11.565 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ILE | 0 | -0.001 | -0.004 | 7.671 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | LEU | 0 | 0.041 | 0.027 | 10.850 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.017 | -0.008 | 7.895 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | VAL | 0 | 0.012 | 0.009 | 11.880 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ASP | -1 | -0.785 | -0.883 | 14.286 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | LYS | 1 | 0.808 | 0.905 | 15.579 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | LYS | 1 | 0.817 | 0.885 | 17.463 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ILE | 0 | 0.006 | 0.008 | 16.427 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | SER | 0 | -0.011 | -0.015 | 20.466 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | THR | 0 | -0.034 | -0.053 | 23.965 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ALA | 0 | 0.017 | -0.013 | 23.189 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ARG | 1 | 0.920 | 0.951 | 24.276 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ASP | -1 | -0.759 | -0.832 | 22.876 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ILE | 0 | 0.065 | 0.027 | 18.923 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ILE | 0 | 0.008 | 0.011 | 21.920 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | THR | 0 | 0.048 | 0.019 | 23.458 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ILE | 0 | -0.005 | 0.005 | 17.365 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LEU | 0 | -0.035 | -0.017 | 19.570 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLU | -1 | -0.896 | -0.949 | 21.705 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | SER | 0 | -0.063 | -0.055 | 21.371 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ALA | 0 | 0.002 | 0.000 | 18.716 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ILE | 0 | -0.010 | -0.007 | 20.352 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ARG | 1 | 0.858 | 0.933 | 23.533 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLY | 0 | 0.006 | 0.007 | 22.314 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ASN | 0 | -0.020 | -0.009 | 21.941 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | TYR | 0 | 0.034 | 0.032 | 16.923 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | PRO | 0 | -0.050 | -0.022 | 14.717 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | LEU | 0 | 0.002 | -0.002 | 13.913 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | LEU | 0 | 0.006 | 0.007 | 7.065 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ILE | 0 | -0.007 | -0.004 | 11.578 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | MET | 0 | -0.038 | -0.006 | 4.830 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ALA | 0 | 0.051 | 0.037 | 10.938 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLU | -1 | -0.847 | -0.902 | 13.635 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLU | -1 | -0.837 | -0.917 | 15.844 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | VAL | 0 | 0.012 | 0.018 | 16.060 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | GLU | -1 | -0.829 | -0.909 | 18.854 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLN | 0 | 0.027 | 0.001 | 22.472 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | GLU | -1 | -0.880 | -0.936 | 24.884 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ALA | 0 | 0.021 | 0.024 | 21.469 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.032 | -0.010 | 19.047 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ALA | 0 | 0.021 | 0.007 | 21.766 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | THR | 0 | -0.012 | -0.015 | 24.828 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LEU | 0 | -0.015 | -0.005 | 18.204 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | VAL | 0 | -0.003 | -0.003 | 21.181 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | VAL | 0 | 0.007 | 0.003 | 22.812 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ASN | 0 | -0.038 | -0.036 | 24.352 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LYS | 1 | 0.840 | 0.935 | 19.222 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | -0.050 | -0.032 | 22.858 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.878 | 0.944 | 25.705 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | GLY | 0 | -0.008 | 0.009 | 24.730 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | THR | 0 | -0.055 | -0.027 | 25.139 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | LEU | 0 | 0.030 | 0.008 | 20.103 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | LYS | 1 | 0.852 | 0.929 | 18.530 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | VAL | 0 | 0.019 | 0.013 | 16.139 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | VAL | 0 | 0.000 | -0.009 | 11.934 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | ALA | 0 | 0.034 | 0.027 | 13.308 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ILE | 0 | -0.010 | 0.012 | 7.519 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | LYS | 1 | 0.895 | 0.928 | 12.169 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ALA | 0 | 0.058 | 0.024 | 9.416 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | PRO | 0 | -0.003 | 0.012 | 6.127 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | GLY | 0 | 0.017 | 0.002 | 9.339 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | PHE | 0 | 0.000 | -0.022 | 12.301 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | GLY | 0 | 0.067 | 0.033 | 15.685 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | GLU | -1 | -0.806 | -0.914 | 15.664 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ARG | 1 | 0.763 | 0.855 | 12.783 | -0.580 | -0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ARG | 1 | 0.765 | 0.875 | 11.330 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | SER | 0 | 0.037 | -0.005 | 11.100 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | SER | 0 | -0.080 | -0.051 | 11.708 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | TYR | 0 | -0.029 | -0.025 | 6.848 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LEU | 0 | 0.003 | 0.002 | 6.821 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | GLU | -1 | -0.793 | -0.883 | 8.867 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ASP | -1 | -0.781 | -0.840 | 5.888 | 1.258 | 1.258 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ILE | 0 | -0.006 | -0.008 | 3.235 | -1.227 | -0.365 | 0.072 | -0.359 | -0.575 | 0.003 |
101 | A | 101 | ALA | 0 | 0.017 | 0.025 | 5.675 | -0.912 | -0.885 | -0.001 | 0.000 | -0.026 | 0.000 |
102 | A | 102 | ILE | 0 | 0.023 | 0.014 | 8.676 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | LEU | 0 | -0.055 | -0.026 | 2.452 | -0.818 | -1.064 | 2.497 | -0.852 | -1.399 | -0.001 |
104 | A | 104 | THR | 0 | -0.073 | -0.052 | 6.044 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLY | 0 | 0.057 | 0.034 | 8.606 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | GLY | 0 | 0.025 | 0.024 | 11.122 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | THR | 0 | -0.086 | -0.051 | 12.757 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | VAL | 0 | -0.049 | -0.016 | 11.464 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | VAL | 0 | 0.019 | 0.018 | 14.094 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ARG | 1 | 0.829 | 0.888 | 13.993 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ASP | -1 | -0.774 | -0.866 | 19.205 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | GLU | -1 | -0.942 | -0.954 | 22.629 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | MET | 0 | -0.049 | -0.032 | 20.848 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | GLY | 0 | -0.006 | -0.016 | 20.909 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | VAL | 0 | -0.049 | -0.012 | 20.577 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | SER | 0 | 0.038 | 0.012 | 21.583 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | LEU | 0 | 0.003 | -0.022 | 19.142 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | GLU | -1 | -0.888 | -0.924 | 22.075 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | GLN | 0 | -0.064 | -0.039 | 24.914 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | ALA | 0 | -0.032 | -0.003 | 20.042 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | THR | 0 | 0.014 | -0.002 | 22.188 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | ASP | -1 | -0.809 | -0.904 | 19.595 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ALA | 0 | -0.024 | -0.005 | 18.536 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | VAL | 0 | -0.019 | 0.001 | 16.322 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | LEU | 0 | -0.084 | -0.037 | 14.227 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | GLY | 0 | 0.085 | 0.051 | 10.853 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | THR | 0 | -0.103 | -0.053 | 10.772 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ALA | 0 | 0.038 | 0.017 | 7.262 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.011 | 0.015 | 8.971 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | LYS | 1 | 0.806 | 0.893 | 8.646 | 1.203 | 1.203 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ILE | 0 | -0.042 | -0.009 | 6.772 | -0.786 | -0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | THR | 0 | 0.033 | 0.004 | 7.742 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ILE | 0 | -0.062 | -0.022 | 8.013 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | THR | 0 | 0.012 | -0.004 | 10.446 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | LYS | 1 | 0.879 | 0.914 | 13.123 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | GLU | -1 | -0.800 | -0.885 | 13.560 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | ARG | 1 | 0.778 | 0.885 | 7.597 | -0.633 | -0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | THR | 0 | 0.040 | 0.004 | 4.495 | -0.191 | -0.103 | -0.001 | -0.004 | -0.083 | 0.000 |
139 | A | 139 | THR | 0 | -0.050 | -0.029 | 4.426 | 0.193 | 0.312 | -0.001 | -0.048 | -0.070 | 0.000 |
140 | A | 140 | VAL | 0 | -0.005 | -0.009 | 2.456 | -0.138 | 1.525 | 0.577 | -0.782 | -1.458 | 0.001 |
141 | A | 141 | VAL | 0 | -0.002 | 0.003 | 2.612 | -6.769 | -4.495 | 0.877 | -1.466 | -1.686 | -0.019 |
142 | A | 142 | GLY | 0 | 0.087 | 0.030 | 4.870 | 1.119 | 1.119 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | ASP | -1 | -0.867 | -0.931 | 6.749 | -1.014 | -1.014 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | GLY | 0 | 0.004 | 0.007 | 9.741 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | SER | 0 | -0.060 | -0.058 | 11.304 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | THR | 0 | -0.009 | -0.004 | 9.476 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | ALA | 0 | 0.008 | 0.009 | 11.033 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | ALA | 0 | -0.013 | -0.006 | 12.067 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | ASP | -1 | -0.835 | -0.921 | 11.801 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | VAL | 0 | 0.014 | 0.010 | 7.380 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ALA | 0 | -0.002 | 0.001 | 9.738 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ALA | 0 | -0.041 | -0.027 | 12.508 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ARG | 1 | 0.849 | 0.913 | 9.232 | -0.517 | -0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | VAL | 0 | 0.042 | 0.014 | 9.208 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | LYS | 1 | 0.911 | 0.958 | 11.585 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | GLN | 0 | 0.021 | 0.022 | 14.004 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | ILE | 0 | -0.006 | -0.005 | 9.620 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | ARG | 1 | 0.971 | 0.991 | 13.153 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | ASN | 0 | 0.002 | -0.016 | 16.139 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | LEU | 0 | -0.012 | 0.014 | 14.948 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | GLN | 0 | -0.067 | -0.039 | 14.288 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | -0.040 | -0.012 | 18.147 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | GLN | 0 | -0.065 | -0.030 | 20.682 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | THR | 0 | -0.038 | -0.024 | 19.769 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | ASP | -1 | -0.792 | -0.906 | 22.347 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | GLN | 0 | -0.036 | -0.004 | 22.002 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | ASP | -1 | -0.809 | -0.903 | 20.414 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | TYR | 0 | -0.017 | -0.001 | 16.834 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | GLU | -1 | -0.732 | -0.838 | 16.331 | 0.681 | 0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | ARG | 1 | 0.781 | 0.889 | 15.454 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | GLU | -1 | -0.872 | -0.931 | 13.754 | 0.760 | 0.760 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | LYS | 1 | 0.839 | 0.901 | 11.893 | -0.800 | -0.800 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | LEU | 0 | -0.036 | -0.023 | 10.669 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLN | 0 | 0.082 | 0.037 | 10.696 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | GLU | -1 | -0.795 | -0.876 | 7.707 | 1.647 | 1.647 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ARG | 1 | 0.778 | 0.859 | 6.231 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | ILE | 0 | 0.011 | 0.004 | 6.343 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | ALA | 0 | -0.028 | 0.000 | 6.612 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | ARG | 1 | 0.784 | 0.867 | 2.300 | -4.704 | -3.343 | 2.257 | -1.599 | -2.019 | 0.000 |
180 | A | 180 | LEU | 0 | 0.004 | 0.009 | 2.040 | -11.991 | -11.280 | 5.763 | -2.655 | -3.819 | -0.045 |
181 | A | 181 | SER | 0 | -0.072 | -0.033 | 4.475 | -0.303 | -0.194 | -0.001 | -0.011 | -0.096 | 0.000 |