![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 17Q3Z
Calculation Name: 5DKM-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5DKM
Chain ID: A
UniProt ID: Q54137
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 | 227 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2557265.669286 |
---|---|
FMO2-HF: Nuclear repulsion | 2472691.19676 |
FMO2-HF: Total energy | -84574.472526 |
FMO2-MP2: Total energy | -84816.688184 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031603/ligand_interaction/ligand_F031603.png)
Ligand Interaction
![ligand interaction](./Kdata/F031603/ligand_interaction/ligand_interaction_F031603.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:ILE)
Summations of interaction energy for
fragment #1(A:1:ILE)
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. |
-27.784 | -26.261 | 47.346 | -19.625 | -29.238 | -0.114 |
Interaction energy analysis for fragmet #1(A:1:ILE)
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 | 0.015 | 0.002 | 3.309 | -0.459 | 1.635 | 0.116 | -0.881 | -1.330 | 0.002 |
4 | A | 4 | GLY | 0 | -0.023 | -0.007 | 2.515 | -0.592 | 0.313 | 0.923 | -0.731 | -1.097 | 0.000 |
5 | A | 5 | GLU | -1 | -0.992 | -0.990 | 3.269 | 0.494 | 0.079 | 0.025 | 0.603 | -0.212 | 0.000 |
6 | A | 6 | ASP | -1 | -0.827 | -0.905 | 5.450 | 1.104 | 1.104 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | -0.058 | -0.045 | 6.708 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ASN | 0 | 0.022 | 0.009 | 8.397 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | VAL | 0 | 0.048 | 0.014 | 10.368 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLN | 0 | -0.023 | -0.033 | 11.254 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ASP | -1 | -0.909 | -0.943 | 11.836 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | HIS | 0 | -0.072 | -0.036 | 9.310 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | PRO | 0 | 0.005 | 0.009 | 11.093 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | PHE | 0 | 0.044 | 0.017 | 9.099 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | THR | 0 | 0.000 | 0.004 | 6.873 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | VAL | 0 | -0.041 | -0.021 | 9.891 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ALA | 0 | 0.026 | 0.015 | 9.628 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LEU | 0 | -0.044 | -0.019 | 10.933 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | VAL | 0 | 0.036 | 0.004 | 12.568 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | THR | 0 | 0.044 | 0.022 | 15.126 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | PRO | 0 | -0.039 | -0.024 | 18.091 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ASP | -1 | -0.949 | -0.971 | 20.766 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.039 | -0.019 | 18.027 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | GLN | 0 | -0.087 | -0.033 | 12.122 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLN | 0 | 0.012 | 0.001 | 7.325 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | PHE | 0 | -0.001 | -0.009 | 10.471 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | CYS | 0 | -0.095 | -0.030 | 8.864 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLY | 0 | 0.039 | 0.031 | 7.376 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.037 | 0.014 | 8.412 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | THR | 0 | 0.001 | 0.002 | 9.769 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | LEU | 0 | -0.062 | -0.016 | 11.810 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ALA | 0 | 0.035 | 0.012 | 15.262 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ALA | 0 | -0.011 | -0.019 | 17.636 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | PRO | 0 | 0.026 | 0.010 | 19.737 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ASN | 0 | 0.032 | 0.018 | 21.394 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LYS | 1 | 0.843 | 0.936 | 19.866 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | VAL | 0 | 0.028 | 0.013 | 13.717 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | VAL | 0 | 0.000 | 0.009 | 13.574 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | THR | 0 | 0.009 | -0.013 | 11.497 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ALA | 0 | 0.042 | 0.023 | 11.676 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ALA | 0 | -0.025 | -0.009 | 13.438 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | HIS | 0 | -0.007 | -0.005 | 12.588 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | THR | 0 | -0.016 | -0.026 | 14.753 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | VAL | 0 | 0.011 | 0.003 | 18.092 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | GLY | 0 | -0.053 | -0.023 | 20.803 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | SER | 0 | -0.009 | 0.011 | 20.632 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | GLN | 0 | -0.128 | -0.062 | 22.877 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | PRO | 0 | 0.003 | -0.019 | 22.980 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | ALA | 0 | -0.022 | -0.013 | 22.890 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | ASP | -1 | -0.813 | -0.894 | 21.305 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | ILE | 0 | -0.022 | -0.008 | 16.872 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | ASN | 0 | -0.035 | -0.014 | 18.124 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | VAL | 0 | 0.019 | 0.004 | 14.757 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | VAL | 0 | -0.007 | 0.001 | 13.859 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | SER | 0 | 0.011 | -0.006 | 13.577 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | GLY | 0 | 0.030 | 0.010 | 14.553 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | ARG | 1 | 0.840 | 0.923 | 13.901 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | THR | 0 | 0.037 | 0.024 | 10.214 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | VAL | 0 | 0.035 | 0.030 | 10.260 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | MET | 0 | 0.000 | 0.001 | 10.148 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | SER | 0 | -0.061 | -0.050 | 12.790 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | SER | 0 | -0.074 | -0.034 | 15.739 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | ASN | 0 | -0.028 | -0.045 | 17.395 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | GLU | -1 | -0.945 | -0.959 | 17.688 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | GLY | 0 | -0.009 | 0.007 | 17.524 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | THR | 0 | -0.045 | -0.025 | 18.195 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | VAL | 0 | -0.012 | -0.001 | 18.261 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | SER | 0 | -0.013 | -0.009 | 19.337 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | LYS | 1 | 0.942 | 0.974 | 20.463 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | VAL | 0 | 0.028 | 0.025 | 19.269 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | THR | 0 | -0.045 | -0.026 | 22.398 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | ASN | 0 | -0.053 | -0.050 | 23.815 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | VAL | 0 | 0.052 | 0.033 | 20.223 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | TRP | 0 | 0.012 | 0.031 | 20.010 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | VAL | 0 | 0.034 | 0.011 | 20.326 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | HIS | 0 | 0.032 | 0.034 | 20.672 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | PRO | 0 | -0.024 | -0.020 | 22.464 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | GLU | -1 | -0.931 | -0.980 | 24.844 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | TYR | 0 | -0.038 | -0.006 | 17.483 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | GLN | 0 | -0.076 | -0.041 | 22.309 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | ASP | -1 | -0.873 | -0.968 | 19.320 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | ALA | 0 | 0.044 | 0.042 | 14.662 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | ALA | 0 | 0.014 | 0.013 | 16.778 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | LYS | 1 | 0.865 | 0.924 | 18.067 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | GLY | 0 | 0.021 | 0.019 | 18.638 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | PHE | 0 | 0.020 | -0.009 | 19.593 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | ASP | -1 | -0.776 | -0.862 | 14.034 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | VAL | 0 | -0.037 | -0.021 | 14.757 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | SER | 0 | -0.016 | -0.012 | 16.172 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | VAL | 0 | -0.011 | -0.010 | 16.671 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | LEU | 0 | 0.010 | 0.021 | 16.037 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | THR | 0 | -0.008 | 0.002 | 19.466 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | LEU | 0 | 0.003 | 0.005 | 18.413 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | GLU | -1 | -0.886 | -0.964 | 22.426 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | ALA | 0 | -0.024 | -0.016 | 24.517 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | PRO | 0 | -0.074 | -0.034 | 23.491 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | VAL | 0 | 0.031 | 0.026 | 18.415 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | LYS | 1 | 0.905 | 0.946 | 20.707 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | GLU | -1 | -0.883 | -0.939 | 16.049 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | ALA | 0 | 0.001 | 0.000 | 18.133 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | PRO | 0 | -0.021 | -0.002 | 16.528 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | ILE | 0 | -0.025 | -0.006 | 12.377 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | GLU | -1 | -0.952 | -0.977 | 16.755 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | LEU | 0 | -0.012 | -0.009 | 16.020 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | ALA | 0 | 0.028 | 0.022 | 16.767 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | LYS | 1 | 0.987 | 0.986 | 18.443 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | ALA | 0 | 0.048 | 0.013 | 20.795 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | ASP | -1 | -0.988 | -0.982 | 22.265 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | ASP | -1 | -0.844 | -0.915 | 18.309 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | ALA | 0 | 0.013 | -0.017 | 20.404 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | GLY | 0 | -0.026 | -0.014 | 16.461 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | TYR | 0 | -0.044 | -0.043 | 15.288 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | ALA | 0 | -0.026 | 0.006 | 17.642 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | PRO | 0 | -0.006 | -0.011 | 17.574 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | ASP | -1 | -0.918 | -0.952 | 16.177 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | THR | 0 | -0.091 | -0.050 | 14.308 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | ALA | 0 | -0.032 | -0.010 | 12.147 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | ALA | 0 | 0.016 | 0.003 | 9.318 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | THR | 0 | -0.047 | -0.023 | 6.761 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | ILE | 0 | 0.000 | 0.010 | 2.553 | -1.533 | -0.447 | 1.029 | -0.332 | -1.783 | 0.003 |
121 | A | 122 | LEU | 0 | -0.008 | -0.020 | 3.019 | -1.017 | 0.267 | 0.398 | -0.415 | -1.266 | -0.003 |
122 | A | 123 | GLY | 0 | -0.006 | -0.001 | 2.589 | -2.175 | -1.175 | 1.665 | -0.628 | -2.037 | -0.007 |
123 | A | 124 | TRP | 0 | -0.020 | -0.018 | 3.138 | 0.925 | 1.585 | 0.219 | -0.022 | -0.858 | -0.003 |
124 | A | 125 | GLY | 0 | 0.017 | 0.017 | 3.354 | -0.128 | 0.271 | 0.020 | -0.139 | -0.281 | 0.000 |
125 | A | 126 | ASN | 0 | -0.014 | -0.032 | 3.215 | 1.355 | 2.674 | 0.265 | -0.651 | -0.933 | -0.002 |
126 | A | 127 | THR | 0 | 0.034 | 0.024 | 1.874 | -6.342 | -9.665 | 9.508 | -3.492 | -2.693 | -0.024 |
127 | A | 128 | SER | 0 | -0.037 | -0.029 | 3.856 | 0.247 | 0.355 | 0.000 | -0.011 | -0.096 | 0.000 |
128 | A | 129 | GLU | -1 | -0.713 | -0.837 | 6.348 | -0.760 | -0.760 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | GLY | 0 | -0.041 | -0.020 | 8.209 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | GLY | 0 | -0.039 | -0.006 | 8.027 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | GLN | 0 | -0.049 | -0.035 | 7.779 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | GLN | 0 | -0.035 | -0.014 | 5.701 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | ALA | 0 | 0.004 | 0.017 | 5.145 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | ASP | -1 | -0.793 | -0.881 | 6.944 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | HIS | 0 | -0.051 | -0.030 | 8.312 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | LEU | 0 | -0.033 | 0.006 | 4.928 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | GLN | 0 | -0.015 | -0.016 | 2.217 | -1.482 | -1.258 | 3.321 | -1.121 | -2.423 | 0.001 |
138 | A | 139 | LYS | 1 | 0.899 | 0.952 | 2.800 | -3.219 | -1.375 | 0.595 | -0.901 | -1.538 | -0.011 |
139 | A | 140 | ALA | 0 | 0.050 | 0.017 | 2.560 | -0.755 | -0.031 | 1.328 | -0.449 | -1.602 | -0.001 |
140 | A | 141 | THR | 0 | -0.037 | -0.018 | 3.848 | -0.364 | -0.246 | 0.004 | 0.018 | -0.141 | 0.000 |
141 | A | 142 | VAL | 0 | 0.010 | 0.009 | 5.714 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | PRO | 0 | 0.004 | 0.014 | 8.415 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | VAL | 0 | 0.032 | 0.006 | 12.139 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | ASN | 0 | -0.041 | -0.036 | 13.520 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | SER | 0 | 0.028 | 0.011 | 16.001 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | ASP | -1 | -0.751 | -0.882 | 19.127 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | ASP | -1 | -0.954 | -0.980 | 20.789 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | THR | 0 | -0.056 | -0.029 | 17.534 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | CYS | 0 | -0.022 | 0.002 | 12.103 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | LYS | 1 | 0.862 | 0.930 | 18.041 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | GLN | 0 | -0.073 | -0.030 | 21.268 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | ALA | 0 | -0.030 | 0.015 | 16.765 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | TYR | 0 | 0.018 | -0.012 | 12.613 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | GLY | 0 | 0.022 | 0.011 | 19.401 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | GLU | -1 | -0.905 | -0.961 | 19.357 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | TYR | 0 | -0.055 | -0.040 | 16.357 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | THR | 0 | 0.002 | -0.016 | 19.511 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | PRO | 0 | 0.022 | 0.018 | 19.805 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | ASP | -1 | -0.944 | -0.972 | 20.884 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | ALA | 0 | -0.038 | -0.018 | 19.436 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | MET | 0 | -0.075 | -0.011 | 15.621 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | VAL | 0 | 0.003 | 0.003 | 12.668 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | ALA | 0 | 0.031 | 0.015 | 9.231 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | GLY | 0 | 0.037 | 0.024 | 9.171 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | VAL | 0 | 0.004 | 0.015 | 10.141 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | PRO | 0 | 0.012 | 0.005 | 12.188 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | GLU | -1 | -0.905 | -0.968 | 13.203 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | GLY | 0 | -0.029 | -0.002 | 10.962 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | GLY | 0 | -0.035 | -0.036 | 9.060 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | VAL | 0 | -0.036 | -0.029 | 4.575 | -0.156 | -0.076 | -0.001 | -0.008 | -0.070 | 0.000 |
171 | A | 173 | ASP | -1 | -0.804 | -0.888 | 3.844 | -0.710 | -0.386 | 0.000 | -0.071 | -0.252 | 0.000 |
172 | A | 174 | THR | 0 | -0.046 | -0.006 | 2.259 | -2.508 | -1.112 | 5.680 | -3.128 | -3.948 | -0.015 |
173 | A | 175 | CYS | 0 | -0.075 | -0.031 | 3.147 | -0.106 | 0.546 | 0.056 | 0.163 | -0.870 | 0.002 |
174 | A | 176 | GLN | 0 | 0.064 | 0.000 | 4.677 | -0.227 | -0.099 | -0.001 | -0.004 | -0.122 | 0.000 |
175 | A | 177 | GLY | 0 | 0.029 | 0.026 | 5.472 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | ASP | -1 | -0.745 | -0.863 | 1.704 | -10.470 | -19.618 | 22.197 | -7.419 | -5.630 | -0.056 |
177 | A | 179 | SER | 0 | -0.011 | -0.015 | 4.951 | 0.432 | 0.496 | -0.001 | -0.006 | -0.056 | 0.000 |
178 | A | 180 | GLY | 0 | 0.005 | -0.017 | 8.265 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | GLY | 0 | -0.013 | 0.000 | 5.826 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | PRO | 0 | -0.050 | -0.014 | 5.698 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | MET | 0 | 0.047 | 0.034 | 5.595 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | VAL | 0 | -0.047 | -0.027 | 7.983 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | VAL | 0 | 0.065 | 0.030 | 10.600 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | ASN | 0 | -0.054 | -0.030 | 13.431 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | ASN | 0 | -0.025 | -0.022 | 14.659 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | LYS | 1 | 0.893 | 0.972 | 15.229 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | LEU | 0 | -0.010 | 0.000 | 10.332 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | ILE | 0 | 0.032 | 0.006 | 11.856 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | GLY | 0 | 0.011 | 0.013 | 10.960 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | VAL | 0 | -0.019 | 0.008 | 9.457 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | THR | 0 | 0.022 | 0.005 | 4.828 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | SER | 0 | -0.032 | -0.039 | 7.884 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | TRP | 0 | -0.001 | -0.016 | 10.720 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | GLY | 0 | 0.064 | 0.029 | 10.765 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | GLU | -1 | -0.908 | -0.939 | 11.943 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | GLY | 0 | -0.046 | -0.020 | 11.361 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 200 | ALA | 0 | -0.016 | -0.004 | 6.553 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 201 | ARG | 1 | 0.776 | 0.863 | 8.293 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 202 | PRO | 0 | 0.002 | -0.010 | 12.025 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 203 | GLY | 0 | -0.040 | -0.013 | 14.709 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 204 | LYS | 1 | 0.778 | 0.895 | 13.152 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 205 | PRO | 0 | 0.000 | 0.020 | 11.082 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 206 | GLY | 0 | 0.126 | 0.086 | 8.241 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 207 | VAL | 0 | -0.033 | -0.031 | 9.283 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 208 | TYR | 0 | 0.008 | -0.003 | 5.131 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 209 | ALA | 0 | 0.032 | 0.012 | 11.263 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 210 | ARG | 1 | 0.894 | 0.953 | 13.415 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 211 | VAL | 0 | 0.017 | 0.006 | 13.615 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 212 | GLY | 0 | 0.002 | -0.005 | 16.380 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 213 | ALA | 0 | -0.041 | -0.019 | 19.210 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 214 | TYR | 0 | -0.006 | -0.002 | 17.800 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 215 | TYR | 0 | 0.015 | 0.012 | 20.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 216 | ASP | -1 | -0.886 | -0.957 | 21.572 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 217 | VAL | 0 | -0.020 | -0.008 | 22.180 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 218 | LEU | 0 | 0.022 | 0.008 | 17.333 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 219 | MET | 0 | -0.012 | -0.012 | 21.324 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 220 | GLU | -1 | -0.987 | -0.976 | 23.457 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 221 | GLN | 0 | 0.006 | -0.002 | 22.421 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 222 | ILE | 0 | -0.044 | -0.029 | 18.831 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 223 | ASN | 0 | 0.004 | -0.008 | 22.898 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 224 | ALA | 0 | 0.010 | 0.021 | 26.367 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 225 | GLY | 0 | -0.038 | -0.023 | 28.386 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 226 | ALA | 0 | -0.004 | 0.004 | 28.254 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 227 | VAL | 0 | -0.065 | -0.030 | 30.347 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 228 | SER | 0 | 0.027 | 0.002 | 33.717 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 229 | ALA | 0 | -0.053 | -0.015 | 36.231 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 230 | ARG | 1 | 1.001 | 1.002 | 34.721 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |