![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 9Y6R2
Calculation Name: 1J6R-A-Xray309
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1J6R
Chain ID: A
UniProt ID: Q9WYA6
Base Structure: X-ray
Registration Date: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 199 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2194350.987424 |
---|---|
FMO2-HF: Nuclear repulsion | 2116925.612614 |
FMO2-HF: Total energy | -77425.37481 |
FMO2-MP2: Total energy | -77654.219075 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F015370/ligand_interaction/ligand_F015370.png)
Ligand Interaction
![ligand interaction](./Kdata/F015370/ligand_interaction/ligand_interaction_F015370.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:0:ACE )
Summations of interaction energy for
fragment #1(A:0:ACE )
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. |
0.538 | 1.362 | -0.005 | -0.381 | -0.439 | -0.001 |
Interaction energy analysis for fragmet #1(A:0:ACE )
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 | 2 | HIS | 0 | 0.001 | 0.014 | 3.859 | 0.960 | 1.784 | -0.005 | -0.381 | -0.439 | -0.001 |
4 | A | 3 | MET | 0 | -0.027 | -0.003 | 6.337 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 4 | PRO | 0 | -0.029 | 0.002 | 9.655 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | LYS | 1 | 0.943 | 0.966 | 12.423 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | VAL | 0 | -0.044 | -0.014 | 15.801 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | GLU | -1 | -0.921 | -0.956 | 19.246 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | ILE | 0 | -0.064 | -0.035 | 22.187 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | ALA | 0 | 0.047 | 0.018 | 25.489 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | PRO | 0 | 0.057 | 0.013 | 28.856 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | SER | 0 | 0.030 | 0.013 | 31.013 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | GLU | -1 | -0.973 | -0.971 | 29.759 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | ILE | 0 | -0.086 | -0.043 | 27.947 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | LYS | 1 | 0.946 | 0.981 | 31.553 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | ILE | 0 | 0.035 | 0.011 | 34.199 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | PRO | 0 | -0.080 | -0.050 | 35.563 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | ASP | -1 | -0.771 | -0.882 | 38.809 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | ASN | 0 | -0.032 | -0.033 | 42.185 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | VAL | 0 | -0.038 | 0.002 | 36.590 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | LEU | 0 | 0.053 | 0.019 | 38.766 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | LYS | 1 | 0.887 | 0.947 | 40.456 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | ALA | 0 | -0.019 | -0.011 | 42.194 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | LYS | 1 | 0.878 | 0.960 | 36.651 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | LEU | 0 | -0.063 | -0.030 | 40.486 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | GLY | 0 | 0.022 | 0.015 | 43.559 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | PHE | 0 | -0.006 | -0.004 | 46.334 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | GLY | 0 | 0.010 | -0.004 | 46.502 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | GLY | 0 | -0.039 | -0.013 | 47.386 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | ALA | 0 | 0.014 | 0.016 | 49.468 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | GLU | -1 | -0.933 | -0.970 | 49.725 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | GLU | -1 | -0.899 | -0.965 | 49.295 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | ILE | 0 | -0.088 | -0.026 | 47.036 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | PRO | 0 | 0.013 | 0.012 | 49.870 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | GLU | -1 | -0.916 | -0.972 | 52.275 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | GLU | -1 | -0.967 | -0.987 | 53.923 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | PHE | 0 | 0.001 | -0.004 | 49.309 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | ARG | 1 | 0.990 | 0.998 | 48.775 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | LYS | 1 | 0.972 | 0.971 | 47.959 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | THR | 0 | 0.011 | 0.015 | 46.595 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | VAL | 0 | 0.045 | 0.037 | 43.425 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | ASN | 0 | -0.039 | -0.025 | 43.248 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | ARG | 1 | 0.967 | 0.999 | 42.866 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | ALA | 0 | 0.039 | 0.008 | 41.099 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | TYR | 0 | -0.012 | -0.017 | 36.186 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | GLU | -1 | -0.912 | -0.972 | 38.085 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | GLU | -1 | -0.923 | -0.971 | 38.400 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | LEU | 0 | -0.044 | -0.026 | 32.994 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | LEU | 0 | -0.053 | -0.029 | 33.755 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | ASP | -1 | -0.941 | -0.959 | 33.517 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | ALA | 0 | -0.019 | -0.010 | 32.805 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | ALA | 0 | -0.070 | -0.031 | 29.875 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | LYS | 1 | 0.912 | 0.941 | 25.335 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | PRO | 0 | -0.030 | -0.012 | 24.889 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | VAL | 0 | 0.039 | 0.032 | 18.980 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | VAL | 0 | -0.050 | -0.026 | 19.430 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | LEU | 0 | 0.039 | 0.019 | 14.238 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | TRP | 0 | -0.042 | -0.026 | 14.224 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | ARG | 1 | 1.023 | 1.004 | 7.562 | 1.256 | 1.256 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | ASP | -1 | -0.840 | -0.884 | 11.138 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | PHE | 0 | 0.008 | 0.000 | 10.611 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | GLU | -1 | -0.927 | -0.975 | 11.978 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | VAL | 0 | -0.058 | -0.038 | 13.856 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | ASP | -1 | -0.974 | -0.987 | 16.746 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | GLY | 0 | -0.018 | 0.009 | 19.867 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | SER | 0 | -0.040 | -0.017 | 18.705 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | LEU | 0 | 0.025 | 0.004 | 20.663 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | SER | 0 | -0.074 | -0.044 | 18.931 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | PHE | 0 | 0.015 | -0.002 | 13.617 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | ASP | -1 | -0.951 | -0.975 | 10.380 | -0.738 | -0.738 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | ASP | -1 | -0.851 | -0.903 | 12.967 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | MET | 0 | -0.055 | -0.019 | 15.749 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | ARG | 1 | 0.979 | 0.967 | 18.430 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | LEU | 0 | -0.037 | -0.011 | 20.421 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | THR | 0 | -0.052 | -0.035 | 23.448 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | GLY | 0 | 0.018 | 0.007 | 27.028 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | GLU | -1 | -0.886 | -0.949 | 29.680 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | LEU | 0 | -0.063 | -0.037 | 29.172 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | ALA | 0 | 0.017 | 0.000 | 25.683 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | THR | 0 | 0.040 | 0.024 | 26.937 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | LYS | 1 | 0.934 | 1.004 | 28.836 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | HIS | 0 | -0.039 | -0.033 | 27.587 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | LEU | 0 | 0.018 | 0.001 | 22.304 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | SER | 0 | -0.060 | -0.024 | 23.739 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | GLY | 0 | -0.007 | 0.001 | 25.008 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | SER | 0 | -0.032 | -0.032 | 21.707 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | LYS | 1 | 1.033 | 1.020 | 17.028 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | ILE | 0 | 0.008 | -0.005 | 14.707 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | ILE | 0 | -0.012 | 0.003 | 16.302 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | THR | 0 | -0.036 | -0.023 | 15.395 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | VAL | 0 | 0.008 | 0.009 | 14.313 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | PHE | 0 | -0.007 | -0.029 | 15.936 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | LEU | 0 | 0.024 | 0.013 | 17.455 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | ALA | 0 | -0.007 | 0.004 | 19.288 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | THR | 0 | 0.022 | -0.015 | 21.552 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | LEU | 0 | 0.019 | 0.009 | 23.964 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | GLY | 0 | 0.063 | 0.043 | 25.107 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | LYS | 1 | 0.969 | 0.962 | 26.029 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | LYN | 0 | 0.039 | 0.025 | 28.265 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | VAL | 0 | 0.019 | 0.022 | 30.337 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | ASP | -1 | -0.836 | -0.923 | 30.350 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | GLU | -1 | -0.937 | -0.975 | 31.549 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | LYS | 1 | 0.901 | 0.969 | 34.638 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | ILE | 0 | -0.039 | -0.018 | 34.615 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | GLU | -1 | -0.894 | -0.951 | 37.030 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | GLU | -1 | -0.940 | -0.972 | 38.633 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 106 | TYR | 0 | -0.050 | -0.040 | 40.606 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 107 | PHE | 0 | 0.019 | 0.017 | 39.475 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | ARG | 1 | 0.891 | 0.953 | 38.593 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | LYS | 1 | 0.843 | 0.934 | 44.052 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | GLY | 0 | 0.025 | 0.025 | 46.653 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | GLU | -1 | -0.993 | -0.994 | 45.872 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | ASP | -1 | -0.832 | -0.942 | 45.159 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | LEU | 0 | -0.036 | -0.012 | 44.933 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | LEU | 0 | 0.029 | 0.012 | 42.887 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | ALA | 0 | 0.041 | 0.019 | 41.024 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | PHE | 0 | -0.030 | 0.002 | 40.261 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | PHE | 0 | 0.009 | -0.020 | 40.999 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | ILE | 0 | -0.007 | 0.008 | 36.757 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | ASP | -1 | -0.813 | -0.903 | 36.316 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | GLY | 0 | 0.017 | 0.006 | 35.947 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | ILE | 0 | -0.003 | -0.019 | 35.870 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | ALA | 0 | 0.005 | 0.014 | 32.686 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | SER | 0 | -0.029 | -0.029 | 31.837 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | GLU | -1 | -0.879 | -0.950 | 31.832 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | MET | 0 | -0.023 | 0.000 | 30.606 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | VAL | 0 | 0.026 | 0.009 | 25.969 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | GLU | -1 | -0.804 | -0.878 | 27.015 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | TYR | 0 | -0.030 | -0.046 | 28.173 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | ALA | 0 | 0.025 | 0.026 | 25.440 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | LEU | 0 | 0.021 | 0.015 | 22.160 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | ARG | 1 | 0.771 | 0.870 | 24.225 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | LYS | 1 | 0.950 | 0.984 | 25.618 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | VAL | 0 | 0.034 | 0.023 | 19.637 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | ASP | -1 | -0.843 | -0.906 | 21.980 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | ALA | 0 | 0.019 | -0.004 | 23.278 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | GLU | -1 | -0.914 | -0.949 | 22.254 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | LEU | 0 | -0.069 | -0.034 | 17.631 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | ARG | 1 | 0.762 | 0.861 | 21.067 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 139 | MET | 0 | -0.030 | -0.007 | 24.113 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 140 | LYS | 1 | 0.929 | 0.970 | 17.007 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 141 | ARG | 1 | 0.782 | 0.894 | 15.045 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 142 | SER | 0 | 0.087 | 0.037 | 21.952 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 143 | ASN | 0 | -0.089 | -0.033 | 20.225 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 144 | LEU | 0 | -0.050 | -0.025 | 19.202 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 145 | GLU | -1 | -0.891 | -0.934 | 23.882 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 146 | GLY | 0 | -0.025 | -0.012 | 23.829 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 147 | SER | 0 | -0.060 | -0.065 | 24.357 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 148 | PHE | 0 | 0.031 | 0.004 | 26.275 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 149 | ARG | 1 | 0.936 | 1.020 | 24.235 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 150 | ILE | 0 | -0.023 | -0.010 | 24.829 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 151 | SER | 0 | 0.059 | 0.013 | 24.574 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 152 | PRO | 0 | -0.027 | -0.025 | 23.294 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 153 | GLY | 0 | 0.014 | -0.010 | 26.164 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 154 | TYR | 0 | -0.047 | -0.006 | 29.374 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 155 | GLY | 0 | 0.014 | 0.000 | 30.692 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 156 | ASP | -1 | -0.823 | -0.905 | 31.422 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 157 | LEU | 0 | -0.063 | -0.016 | 24.694 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 158 | PRO | 0 | 0.037 | 0.011 | 26.170 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 159 | LEU | 0 | 0.090 | 0.052 | 26.167 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 160 | SER | 0 | -0.028 | -0.013 | 25.466 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 161 | LEU | 0 | -0.017 | -0.018 | 21.004 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 162 | ASN | 0 | 0.024 | 0.016 | 20.817 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 163 | LYS | 1 | 0.982 | 0.986 | 20.841 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 164 | LYS | 1 | 0.860 | 0.939 | 17.683 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 165 | ILE | 0 | 0.023 | -0.001 | 16.377 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 166 | ALA | 0 | 0.013 | 0.005 | 16.164 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 167 | GLU | -1 | -0.867 | -0.930 | 14.651 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 168 | ILE | 0 | -0.053 | -0.022 | 11.075 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 169 | PHE | 0 | -0.030 | -0.027 | 11.453 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 170 | LYS | 1 | 0.888 | 0.953 | 13.736 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 171 | GLU | -1 | -0.914 | -0.950 | 11.053 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 172 | GLU | -1 | -0.981 | -0.989 | 9.573 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 173 | VAL | 0 | -0.039 | -0.039 | 13.618 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 174 | ASP | -1 | -0.924 | -0.947 | 17.302 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 175 | VAL | 0 | -0.035 | -0.022 | 19.142 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 176 | ASN | 0 | -0.044 | -0.023 | 19.908 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 177 | VAL | 0 | -0.010 | -0.003 | 21.996 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 178 | ILE | 0 | -0.027 | -0.006 | 24.565 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 179 | GLU | -1 | -0.861 | -0.917 | 26.737 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 180 | ASP | -1 | -0.888 | -0.954 | 28.154 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 181 | SER | 0 | -0.078 | -0.039 | 29.833 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 182 | TYR | 0 | -0.053 | -0.048 | 25.652 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 183 | VAL | 0 | -0.002 | 0.007 | 26.971 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 184 | LEU | 0 | -0.020 | -0.009 | 22.352 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 185 | VAL | 0 | 0.008 | 0.030 | 25.035 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 186 | PRO | 0 | 0.059 | -0.011 | 24.072 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 187 | ARG | 1 | 0.936 | 0.973 | 26.604 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 188 | LYS | 1 | 0.751 | 0.897 | 28.891 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 189 | THR | 0 | 0.012 | 0.003 | 22.679 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 190 | ILE | 0 | -0.014 | 0.006 | 24.084 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 191 | THR | 0 | 0.064 | 0.028 | 20.771 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 192 | ALA | 0 | -0.056 | -0.031 | 21.069 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 193 | PHE | 0 | 0.020 | 0.020 | 18.416 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 194 | VAL | 0 | -0.016 | -0.011 | 20.141 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 195 | GLY | 0 | 0.029 | 0.028 | 20.010 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 196 | TRP | 0 | 0.008 | -0.004 | 18.502 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 197 | ARG | 1 | 0.937 | 0.959 | 21.434 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 198 | NME | 0 | 0.046 | 0.031 | 23.081 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |