![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: G6M41
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 | 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 | 227 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2559013.516936 |
---|---|
FMO2-HF: Nuclear repulsion | 2474438.678929 |
FMO2-HF: Total energy | -84574.838007 |
FMO2-MP2: Total energy | -84817.112923 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031602/ligand_interaction/ligand_F031602.png)
Ligand Interaction
![ligand interaction](./Kdata/F031602/ligand_interaction/ligand_interaction_F031602.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. |
-28.071 | -20.371 | 38.049 | -17.01 | -28.743 | -0.112 |
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 | 0.017 | 0.002 | 3.325 | -0.476 | 1.584 | 0.097 | -0.874 | -1.284 | 0.002 |
4 | A | 4 | GLY | 0 | -0.019 | -0.006 | 2.515 | -0.669 | 0.248 | 0.828 | -0.700 | -1.046 | 0.000 |
5 | A | 5 | GLU | -1 | -0.907 | -0.943 | 3.281 | 0.455 | 0.093 | 0.025 | 0.548 | -0.210 | 0.000 |
6 | A | 6 | ASP | -1 | -0.819 | -0.901 | 5.480 | 1.152 | 1.152 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | -0.055 | -0.036 | 6.727 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ASN | 0 | -0.030 | -0.026 | 8.436 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | VAL | 0 | 0.043 | 0.016 | 10.382 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLN | 0 | -0.026 | -0.033 | 11.271 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ASP | -1 | -0.869 | -0.920 | 11.722 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | HIS | 0 | -0.060 | -0.030 | 8.699 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | PRO | 0 | 0.014 | 0.018 | 11.069 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | PHE | 0 | 0.046 | 0.015 | 9.064 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | THR | 0 | -0.013 | -0.005 | 6.894 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | VAL | 0 | -0.040 | -0.022 | 9.902 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ALA | 0 | 0.024 | 0.014 | 9.642 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | LEU | 0 | -0.036 | -0.014 | 10.926 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | VAL | 0 | 0.028 | -0.005 | 12.571 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | THR | 0 | 0.055 | 0.031 | 15.135 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | PRO | 0 | -0.033 | -0.025 | 18.087 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ASP | -1 | -0.964 | -0.981 | 20.544 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.031 | -0.013 | 18.053 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | GLN | 0 | -0.085 | -0.031 | 12.130 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLN | 0 | 0.014 | -0.010 | 7.379 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | PHE | 0 | -0.011 | -0.008 | 10.481 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | CYS | 0 | -0.090 | -0.025 | 8.870 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLY | 0 | 0.038 | 0.038 | 7.369 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.034 | 0.013 | 8.407 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | THR | 0 | -0.002 | 0.003 | 9.754 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | LEU | 0 | -0.064 | -0.018 | 11.780 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ALA | 0 | 0.036 | 0.010 | 15.241 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ALA | 0 | -0.009 | -0.019 | 17.599 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | PRO | 0 | 0.026 | 0.010 | 19.720 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ASN | 0 | 0.019 | 0.008 | 21.391 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LYS | 1 | 0.842 | 0.944 | 19.839 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | VAL | 0 | 0.026 | 0.011 | 13.681 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | VAL | 0 | 0.003 | 0.010 | 13.698 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | THR | 0 | 0.004 | -0.015 | 11.470 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ALA | 0 | 0.042 | 0.023 | 11.562 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ALA | 0 | -0.023 | -0.006 | 13.374 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | HIS | 0 | -0.012 | -0.007 | 13.046 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | THR | 0 | -0.002 | -0.021 | 14.760 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | VAL | 0 | 0.007 | 0.004 | 18.057 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | GLY | 0 | -0.053 | -0.023 | 20.798 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | SER | 0 | -0.008 | 0.009 | 20.557 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | GLN | 0 | -0.120 | -0.062 | 22.882 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | PRO | 0 | 0.006 | -0.018 | 22.966 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | ALA | 0 | -0.023 | -0.012 | 22.888 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | ASP | -1 | -0.823 | -0.896 | 21.382 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | ILE | 0 | -0.020 | -0.008 | 16.825 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | ASN | 0 | -0.036 | -0.012 | 18.136 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | VAL | 0 | 0.027 | 0.010 | 14.749 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | VAL | 0 | -0.007 | -0.003 | 13.875 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | SER | 0 | 0.003 | -0.017 | 13.571 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | GLY | 0 | 0.025 | 0.004 | 14.531 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | ARG | 1 | 0.825 | 0.924 | 13.910 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | THR | 0 | 0.040 | 0.027 | 10.241 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | VAL | 0 | 0.036 | 0.032 | 10.327 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | MET | 0 | 0.003 | 0.011 | 10.126 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | SER | 0 | -0.073 | -0.062 | 12.835 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | SER | 0 | -0.073 | -0.039 | 15.789 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | ASN | 0 | -0.012 | -0.052 | 17.435 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | GLU | -1 | -0.939 | -0.951 | 17.616 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | GLY | 0 | -0.018 | 0.002 | 17.557 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | THR | 0 | -0.055 | -0.031 | 18.220 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | VAL | 0 | 0.003 | 0.005 | 18.262 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | SER | 0 | -0.041 | -0.017 | 19.331 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | LYS | 1 | 0.931 | 0.964 | 20.477 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | VAL | 0 | 0.009 | 0.017 | 19.262 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | THR | 0 | -0.039 | -0.029 | 22.395 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | ASN | 0 | -0.054 | -0.046 | 23.796 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | VAL | 0 | 0.048 | 0.031 | 20.137 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | TRP | 0 | 0.006 | 0.032 | 19.922 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | VAL | 0 | 0.034 | 0.015 | 20.076 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | HIS | 0 | 0.039 | 0.030 | 20.602 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | PRO | 0 | -0.027 | -0.020 | 22.390 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | GLU | -1 | -0.930 | -0.974 | 24.698 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | TYR | 0 | -0.035 | -0.007 | 17.170 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | GLN | 0 | -0.062 | -0.032 | 22.231 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | ASP | -1 | -0.819 | -0.934 | 18.955 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | ALA | 0 | 0.050 | 0.048 | 14.571 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | ALA | 0 | 0.014 | 0.010 | 16.698 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | LYS | 1 | 0.804 | 0.884 | 17.985 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | GLY | 0 | 0.012 | 0.016 | 18.554 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | PHE | 0 | 0.013 | -0.012 | 19.510 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | ASP | -1 | -0.778 | -0.857 | 13.896 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | VAL | 0 | -0.041 | -0.023 | 14.677 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | SER | 0 | -0.015 | -0.014 | 16.114 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | VAL | 0 | -0.015 | -0.013 | 16.615 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | LEU | 0 | 0.011 | 0.022 | 15.992 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | THR | 0 | -0.005 | -0.004 | 19.436 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | LEU | 0 | 0.012 | 0.008 | 18.348 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | GLU | -1 | -0.864 | -0.947 | 22.420 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | ALA | 0 | -0.028 | -0.020 | 24.515 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | PRO | 0 | -0.066 | -0.030 | 23.483 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | VAL | 0 | 0.031 | 0.025 | 18.389 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | LYS | 1 | 0.887 | 0.942 | 20.363 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | GLU | -1 | -0.861 | -0.920 | 16.038 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | ALA | 0 | 0.003 | 0.002 | 18.157 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | PRO | 0 | -0.017 | -0.001 | 16.508 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | ILE | 0 | -0.025 | -0.005 | 12.285 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | GLU | -1 | -0.895 | -0.943 | 16.721 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | LEU | 0 | 0.001 | -0.002 | 15.796 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | ALA | 0 | 0.023 | 0.013 | 16.685 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | LYS | 1 | 0.920 | 0.954 | 18.364 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | ALA | 0 | 0.042 | 0.008 | 20.706 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | ASP | -1 | -0.974 | -0.979 | 22.170 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | ASP | -1 | -0.845 | -0.903 | 18.780 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | ALA | 0 | 0.027 | -0.007 | 20.319 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | GLY | 0 | -0.031 | -0.024 | 16.384 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | TYR | 0 | -0.050 | -0.045 | 15.235 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | ALA | 0 | -0.030 | 0.007 | 17.547 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | PRO | 0 | 0.005 | -0.005 | 17.485 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | ASP | -1 | -0.932 | -0.963 | 16.081 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | THR | 0 | -0.087 | -0.045 | 14.390 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | ALA | 0 | -0.032 | -0.009 | 12.089 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | ALA | 0 | 0.021 | 0.002 | 9.331 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | THR | 0 | -0.045 | -0.021 | 6.705 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | ILE | 0 | 0.004 | 0.012 | 2.551 | -1.542 | -0.445 | 1.076 | -0.342 | -1.831 | 0.003 |
121 | A | 122 | LEU | 0 | -0.010 | -0.020 | 2.961 | -1.127 | 0.194 | 0.418 | -0.431 | -1.308 | -0.003 |
122 | A | 123 | GLY | 0 | -0.004 | 0.000 | 2.591 | -2.196 | -1.151 | 1.647 | -0.650 | -2.042 | -0.007 |
123 | A | 124 | TRP | 0 | -0.018 | -0.017 | 3.173 | 0.996 | 1.602 | 0.182 | 0.021 | -0.809 | -0.003 |
124 | A | 125 | GLY | 0 | 0.024 | 0.020 | 3.339 | -0.063 | 0.339 | 0.019 | -0.139 | -0.282 | 0.000 |
125 | A | 126 | ASN | 0 | -0.033 | -0.038 | 3.250 | 1.720 | 2.977 | 0.262 | -0.615 | -0.903 | -0.002 |
126 | A | 127 | THR | 0 | 0.041 | 0.029 | 1.886 | -5.923 | -9.231 | 9.156 | -3.296 | -2.552 | -0.024 |
127 | A | 128 | SER | 0 | -0.033 | -0.032 | 3.902 | 0.097 | 0.203 | 0.000 | -0.013 | -0.094 | 0.000 |
128 | A | 129 | GLU | -1 | -0.727 | -0.834 | 6.361 | -0.715 | -0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | GLY | 0 | -0.031 | -0.016 | 8.194 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | GLY | 0 | -0.042 | -0.004 | 8.020 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | GLN | 0 | -0.047 | -0.037 | 7.807 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | GLN | 0 | -0.020 | -0.010 | 5.736 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | ALA | 0 | -0.002 | 0.014 | 5.207 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | ASP | -1 | -0.794 | -0.875 | 6.997 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | HIS | 0 | -0.047 | -0.025 | 8.378 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | LEU | 0 | -0.029 | 0.013 | 4.891 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | GLN | 0 | -0.018 | -0.029 | 2.218 | -1.446 | -1.069 | 2.872 | -1.009 | -2.240 | 0.000 |
138 | A | 139 | LYS | 1 | 0.813 | 0.905 | 2.818 | -3.433 | -1.521 | 0.543 | -0.929 | -1.527 | -0.011 |
139 | A | 140 | ALA | 0 | 0.050 | 0.016 | 2.540 | -0.503 | 0.020 | 1.744 | -0.517 | -1.751 | 0.000 |
140 | A | 141 | THR | 0 | -0.040 | -0.021 | 3.807 | -0.367 | -0.254 | 0.005 | 0.026 | -0.145 | 0.000 |
141 | A | 142 | VAL | 0 | 0.022 | 0.014 | 5.639 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | PRO | 0 | 0.008 | 0.015 | 8.349 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | VAL | 0 | 0.029 | 0.006 | 12.070 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | ASN | 0 | -0.059 | -0.048 | 13.431 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | SER | 0 | 0.017 | -0.001 | 15.895 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | ASP | -1 | -0.725 | -0.865 | 19.060 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | ASP | -1 | -0.922 | -0.954 | 20.721 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | THR | 0 | -0.047 | -0.020 | 17.752 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | CYS | 0 | -0.020 | 0.006 | 12.031 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | LYS | 1 | 0.817 | 0.899 | 17.973 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | GLN | 0 | -0.076 | -0.032 | 21.197 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | ALA | 0 | -0.030 | 0.009 | 16.759 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | TYR | 0 | -0.015 | -0.022 | 12.544 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | GLY | 0 | 0.032 | 0.019 | 19.329 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | GLU | -1 | -0.889 | -0.959 | 19.271 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | TYR | 0 | -0.037 | -0.038 | 15.879 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | THR | 0 | -0.007 | -0.041 | 19.430 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | PRO | 0 | 0.011 | 0.012 | 19.731 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | ASP | -1 | -0.912 | -0.943 | 20.806 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | ALA | 0 | -0.020 | -0.007 | 19.451 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | MET | 0 | -0.064 | 0.002 | 15.528 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | VAL | 0 | 0.025 | 0.015 | 12.593 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | ALA | 0 | 0.029 | 0.015 | 9.134 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | GLY | 0 | 0.040 | 0.023 | 9.129 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | VAL | 0 | 0.002 | 0.018 | 9.969 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | PRO | 0 | 0.009 | 0.003 | 12.164 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | GLU | -1 | -0.902 | -0.966 | 13.302 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | GLY | 0 | -0.026 | -0.002 | 10.972 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | GLY | 0 | -0.038 | -0.036 | 9.075 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | VAL | 0 | -0.041 | -0.031 | 4.573 | -0.134 | -0.053 | -0.001 | -0.009 | -0.072 | 0.000 |
171 | A | 173 | ASP | -1 | -0.795 | -0.882 | 3.858 | -0.847 | -0.508 | 0.000 | -0.071 | -0.268 | 0.000 |
172 | A | 174 | THR | 0 | -0.026 | 0.009 | 2.207 | -2.509 | -0.766 | 5.257 | -3.181 | -3.820 | -0.016 |
173 | A | 175 | CYS | 0 | -0.095 | -0.046 | 3.080 | 0.231 | 0.664 | 0.063 | 0.374 | -0.870 | 0.001 |
174 | A | 176 | GLN | 0 | 0.056 | -0.003 | 4.618 | -0.207 | -0.077 | -0.001 | -0.004 | -0.124 | 0.000 |
175 | A | 177 | GLY | 0 | 0.038 | 0.028 | 5.446 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | ASP | -1 | -0.750 | -0.864 | 1.855 | -11.674 | -14.893 | 13.859 | -5.193 | -5.446 | -0.052 |
177 | A | 179 | SER | 0 | -0.024 | -0.024 | 4.952 | 0.410 | 0.472 | -0.001 | -0.005 | -0.056 | 0.000 |
178 | A | 180 | GLY | 0 | 0.022 | -0.012 | 8.215 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | GLY | 0 | -0.016 | 0.000 | 5.786 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | PRO | 0 | -0.040 | -0.011 | 5.552 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | MET | 0 | 0.043 | 0.032 | 5.522 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | VAL | 0 | -0.047 | -0.027 | 7.901 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | VAL | 0 | 0.053 | 0.031 | 10.553 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | ASN | 0 | -0.048 | -0.027 | 13.382 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | ASN | 0 | -0.035 | -0.025 | 14.632 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | LYS | 1 | 0.871 | 0.947 | 15.191 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | LEU | 0 | -0.008 | 0.003 | 10.191 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | ILE | 0 | 0.032 | 0.006 | 11.648 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | GLY | 0 | 0.017 | 0.019 | 10.862 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | VAL | 0 | -0.021 | 0.006 | 9.370 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | THR | 0 | 0.011 | 0.005 | 4.799 | 0.040 | 0.105 | -0.001 | -0.001 | -0.063 | 0.000 |
192 | A | 194 | SER | 0 | -0.025 | -0.044 | 7.793 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | TRP | 0 | -0.023 | -0.031 | 10.629 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | GLY | 0 | 0.068 | 0.032 | 10.686 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | GLU | -1 | -0.891 | -0.935 | 11.921 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | GLY | 0 | -0.038 | -0.017 | 11.322 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 200 | ALA | 0 | -0.016 | -0.004 | 6.433 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 201 | ARG | 1 | 0.791 | 0.869 | 8.286 | 0.574 | 0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 202 | PRO | 0 | 0.002 | -0.010 | 12.015 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 203 | GLY | 0 | -0.046 | -0.015 | 14.708 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 204 | LYS | 1 | 0.779 | 0.895 | 13.303 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 205 | PRO | 0 | -0.003 | 0.017 | 11.071 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 206 | GLY | 0 | 0.115 | 0.083 | 8.169 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 207 | VAL | 0 | -0.028 | -0.029 | 9.212 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 208 | TYR | 0 | -0.005 | -0.025 | 5.345 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 209 | ALA | 0 | 0.030 | 0.016 | 11.182 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 210 | ARG | 1 | 0.823 | 0.917 | 13.317 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 211 | VAL | 0 | 0.013 | 0.002 | 13.559 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 212 | GLY | 0 | 0.000 | -0.006 | 16.289 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 213 | ALA | 0 | -0.037 | -0.017 | 19.121 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 214 | TYR | 0 | -0.003 | -0.006 | 17.747 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 215 | TYR | 0 | 0.025 | 0.020 | 20.304 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 216 | ASP | -1 | -0.898 | -0.963 | 21.489 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 217 | VAL | 0 | -0.011 | -0.002 | 22.076 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 218 | LEU | 0 | 0.029 | 0.010 | 17.217 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 219 | MET | 0 | -0.016 | -0.012 | 21.253 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 220 | GLU | -1 | -0.979 | -0.973 | 23.392 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 221 | GLN | 0 | 0.000 | -0.001 | 22.317 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 222 | ILE | 0 | -0.038 | -0.025 | 18.771 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 223 | ASN | 0 | -0.005 | -0.011 | 22.849 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 224 | ALA | 0 | 0.016 | 0.023 | 26.318 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 225 | GLY | 0 | -0.035 | -0.023 | 28.339 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 226 | ALA | 0 | -0.006 | 0.004 | 28.205 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 227 | VAL | 0 | -0.065 | -0.030 | 30.310 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 228 | SER | 0 | 0.028 | 0.000 | 33.676 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 229 | ALA | 0 | -0.059 | -0.017 | 36.197 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 230 | ARG | 1 | 1.009 | 1.007 | 35.174 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |