![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 5NJLZ
Calculation Name: 3E7Q-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3E7Q
Chain ID: A
UniProt ID: Q9HUI1
Base Structure: X-ray
Registration Date: 2023-09-27
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 | 208 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2156255.051956 |
---|---|
FMO2-HF: Nuclear repulsion | 2077766.016599 |
FMO2-HF: Total energy | -78489.035357 |
FMO2-MP2: Total energy | -78721.279078 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F040653/ligand_interaction/ligand_F040653.png)
Ligand Interaction
![ligand interaction](./Kdata/F040653/ligand_interaction/ligand_interaction_F040653.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:2:ASN)
Summations of interaction energy for
fragment #1(A:2:ASN)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-24.886 | -22.296 | 8.279 | -4.172 | -6.698 | 0.033 |
Interaction energy analysis for fragmet #1(A:2:ASN)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 4 | GLU | -1 | -0.908 | -0.954 | 3.173 | -5.652 | -3.234 | 0.000 | -1.006 | -1.413 | -0.001 |
4 | A | 5 | VAL | 0 | 0.024 | 0.003 | 2.456 | 0.026 | 0.564 | 0.971 | -0.514 | -0.995 | -0.001 |
5 | A | 6 | ARG | 1 | 0.872 | 0.944 | 1.990 | -22.964 | -23.330 | 7.308 | -2.652 | -4.290 | 0.035 |
6 | A | 7 | PHE | 0 | 0.059 | 0.022 | 5.806 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | SER | 0 | -0.054 | -0.043 | 7.866 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | ARG | 1 | 0.925 | 0.955 | 7.173 | 2.262 | 2.262 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | LEU | 0 | -0.001 | 0.032 | 9.872 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | GLU | -1 | -0.818 | -0.912 | 12.157 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | PRO | 0 | -0.040 | -0.018 | 15.926 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | GLU | -1 | -0.895 | -0.955 | 17.928 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | GLN | 0 | 0.027 | 0.015 | 14.045 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | ARG | 1 | 0.852 | 0.923 | 12.826 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | LYS | 1 | 0.840 | 0.901 | 15.457 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | ALA | 0 | 0.025 | 0.011 | 18.576 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | LEU | 0 | 0.039 | 0.025 | 12.077 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | LEU | 0 | -0.018 | -0.005 | 15.254 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | ILE | 0 | -0.007 | 0.011 | 17.983 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | GLU | -1 | -0.925 | -0.952 | 18.647 | 0.754 | 0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | ALA | 0 | 0.029 | 0.014 | 17.229 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | THR | 0 | -0.042 | -0.048 | 19.380 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | LEU | 0 | -0.005 | 0.000 | 22.376 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | ALA | 0 | 0.015 | 0.021 | 21.318 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | CYS | 0 | -0.090 | -0.071 | 21.384 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | LEU | 0 | -0.058 | -0.026 | 23.842 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | LYS | 1 | 0.850 | 0.909 | 26.789 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | ARG | 1 | 0.920 | 0.975 | 23.531 | -0.598 | -0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | HIS | 0 | -0.044 | -0.024 | 22.845 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | GLY | 0 | 0.082 | 0.054 | 28.162 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | PHE | 0 | 0.067 | 0.019 | 28.791 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | GLN | 0 | 0.025 | 0.013 | 29.333 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | GLY | 0 | 0.034 | 0.026 | 28.764 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | ALA | 0 | 0.048 | 0.037 | 24.944 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | SER | 0 | -0.007 | -0.017 | 22.497 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | VAL | 0 | 0.114 | 0.059 | 18.610 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | ARG | 1 | 0.955 | 0.977 | 17.378 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | LYS | 1 | 0.776 | 0.893 | 17.400 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | ILE | 0 | 0.087 | 0.040 | 18.325 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | CYS | 0 | -0.025 | -0.008 | 13.893 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | ALA | 0 | -0.033 | -0.014 | 13.738 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | GLU | -1 | -0.894 | -0.935 | 14.465 | 1.011 | 1.011 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | ALA | 0 | 0.029 | 0.014 | 14.235 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | GLY | 0 | -0.018 | 0.013 | 10.733 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | VAL | 0 | -0.073 | -0.049 | 9.223 | 0.645 | 0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | SER | 0 | -0.015 | -0.011 | 8.175 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | VAL | 0 | 0.057 | -0.004 | 10.091 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | GLY | 0 | 0.003 | 0.012 | 12.389 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | LEU | 0 | 0.011 | 0.001 | 7.895 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | ILE | 0 | 0.000 | 0.004 | 11.544 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | ASN | 0 | 0.027 | -0.004 | 14.969 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | HIS | 0 | -0.057 | -0.022 | 14.818 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | HIS | 0 | -0.103 | -0.046 | 13.516 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | TYR | 0 | 0.030 | 0.008 | 18.224 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | ASP | -1 | -0.866 | -0.923 | 20.451 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | GLY | 0 | -0.005 | -0.015 | 22.215 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | LYS | 1 | 0.771 | 0.880 | 23.012 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | ASP | -1 | -0.842 | -0.935 | 24.260 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | ALA | 0 | 0.033 | 0.031 | 23.726 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | LEU | 0 | -0.033 | -0.014 | 19.142 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | VAL | 0 | -0.012 | -0.014 | 23.346 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | ALA | 0 | 0.032 | 0.018 | 26.705 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | GLU | -1 | -0.795 | -0.881 | 24.405 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | ALA | 0 | -0.021 | -0.018 | 24.575 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | TYR | 0 | 0.000 | 0.006 | 26.114 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | LEU | 0 | 0.029 | 0.030 | 28.954 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | ALA | 0 | -0.035 | -0.010 | 25.983 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | VAL | 0 | -0.032 | -0.014 | 27.810 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | THR | 0 | -0.007 | -0.025 | 29.951 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | GLY | 0 | 0.026 | 0.014 | 31.847 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | ARG | 1 | 0.792 | 0.879 | 28.862 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | VAL | 0 | 0.032 | 0.014 | 31.722 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | MET | 0 | 0.001 | 0.016 | 35.102 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | ARG | 1 | 0.923 | 0.956 | 29.387 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | LEU | 0 | -0.015 | 0.001 | 33.192 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | LEU | 0 | 0.008 | 0.006 | 36.868 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | ARG | 1 | 0.825 | 0.898 | 38.303 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | GLY | 0 | 0.032 | 0.018 | 39.177 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | ALA | 0 | 0.011 | 0.023 | 40.244 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | ILE | 0 | -0.003 | -0.009 | 42.840 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | ASP | -1 | -0.938 | -0.982 | 42.188 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | THR | 0 | -0.103 | -0.064 | 42.148 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | ALA | 0 | 0.007 | 0.023 | 45.190 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | PRO | 0 | -0.031 | -0.032 | 48.173 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | GLY | 0 | -0.021 | -0.006 | 51.382 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | GLY | 0 | 0.037 | 0.018 | 53.964 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | ALA | 0 | 0.005 | -0.012 | 53.377 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | ARG | 1 | 0.778 | 0.850 | 52.864 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | PRO | 0 | 0.007 | 0.005 | 52.461 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | ARG | 1 | 0.876 | 0.951 | 48.562 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | LEU | 0 | -0.001 | 0.003 | 48.210 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | SER | 0 | 0.010 | -0.028 | 48.662 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | ALA | 0 | -0.040 | -0.008 | 45.746 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | PHE | 0 | 0.052 | 0.013 | 43.600 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | PHE | 0 | -0.002 | 0.002 | 44.182 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | GLU | -1 | -0.888 | -0.969 | 44.918 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | ALA | 0 | -0.007 | 0.003 | 40.604 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | SER | 0 | -0.046 | -0.030 | 40.345 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | PHE | 0 | -0.051 | -0.029 | 41.269 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | SER | 0 | 0.001 | 0.002 | 38.579 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | ALA | 0 | 0.028 | 0.004 | 36.190 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | GLU | -1 | -0.915 | -0.963 | 33.862 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | LEU | 0 | -0.019 | -0.009 | 33.986 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | LEU | 0 | 0.010 | 0.024 | 36.517 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | ASP | -1 | -0.821 | -0.890 | 31.721 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | PRO | 0 | 0.034 | 0.014 | 34.285 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | GLN | 0 | -0.112 | -0.046 | 27.341 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | LEU | 0 | -0.009 | -0.014 | 27.324 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | LEU | 0 | 0.038 | 0.031 | 30.954 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | ASP | -1 | -0.810 | -0.902 | 31.172 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | ALA | 0 | -0.035 | -0.010 | 28.884 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | TRP | 0 | 0.037 | 0.014 | 30.823 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | LEU | 0 | 0.009 | 0.011 | 34.040 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | ALA | 0 | -0.049 | -0.023 | 31.368 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | PHE | 0 | -0.024 | -0.021 | 28.224 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | TRP | 0 | 0.062 | 0.013 | 33.580 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | GLY | 0 | -0.015 | -0.001 | 36.569 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | ALA | 0 | -0.034 | -0.020 | 33.085 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | VAL | 0 | 0.017 | 0.003 | 35.049 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | GLY | 0 | -0.010 | 0.012 | 37.500 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | SER | 0 | -0.105 | -0.064 | 36.576 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | ILE | 0 | -0.019 | 0.013 | 31.350 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | GLU | -1 | -0.786 | -0.869 | 34.783 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | ALA | 0 | -0.016 | -0.007 | 30.354 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | ILE | 0 | -0.022 | -0.007 | 29.859 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | GLY | 0 | 0.057 | 0.024 | 33.538 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | ARG | 1 | 0.853 | 0.894 | 35.518 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | VAL | 0 | 0.011 | 0.019 | 31.653 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | HIS | 0 | -0.015 | -0.001 | 35.105 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | ASP | -1 | -0.902 | -0.940 | 37.847 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | HIS | 0 | -0.069 | -0.032 | 36.732 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | SER | 0 | -0.040 | -0.038 | 36.124 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | TYR | 0 | 0.061 | 0.015 | 38.257 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | GLY | 0 | -0.014 | -0.010 | 41.494 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | GLU | -1 | -0.810 | -0.897 | 37.977 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | TYR | 0 | -0.041 | -0.054 | 40.630 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | ARG | 1 | 0.926 | 0.980 | 42.316 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | ALA | 0 | -0.008 | -0.002 | 44.662 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | LEU | 0 | -0.028 | 0.001 | 42.197 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | LEU | 0 | 0.030 | 0.019 | 45.650 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | VAL | 0 | -0.042 | -0.030 | 48.100 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | GLY | 0 | -0.009 | 0.004 | 49.208 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | VAL | 0 | 0.019 | 0.014 | 49.316 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | LEU | 0 | -0.002 | -0.006 | 51.494 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | ARG | 1 | 0.802 | 0.879 | 52.917 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | GLN | 0 | 0.004 | 0.011 | 52.974 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | LEU | 0 | 0.007 | -0.005 | 55.558 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | ALA | 0 | -0.031 | -0.016 | 57.413 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | GLU | -1 | -0.992 | -0.982 | 58.480 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | GLU | -1 | -0.839 | -0.922 | 57.142 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | GLY | 0 | -0.017 | 0.015 | 61.345 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | GLY | 0 | -0.005 | 0.012 | 63.312 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | TRP | 0 | -0.103 | -0.088 | 59.098 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | ALA | 0 | 0.004 | -0.008 | 63.624 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | ASP | -1 | -0.816 | -0.888 | 63.377 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | PHE | 0 | 0.015 | 0.014 | 56.570 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | ASP | -1 | -0.852 | -0.922 | 57.017 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | ALA | 0 | 0.025 | -0.005 | 54.357 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | GLU | -1 | -0.807 | -0.875 | 51.413 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | LEU | 0 | -0.004 | -0.007 | 52.398 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | ALA | 0 | -0.014 | -0.006 | 54.135 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | ALA | 0 | 0.060 | 0.025 | 49.328 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | ILE | 0 | -0.025 | 0.001 | 49.391 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | SER | 0 | -0.053 | -0.017 | 50.045 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | LEU | 0 | 0.019 | 0.009 | 48.977 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | SER | 0 | 0.001 | -0.019 | 45.727 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | ALA | 0 | -0.014 | -0.004 | 46.425 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | LEU | 0 | -0.042 | -0.009 | 48.160 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | LEU | 0 | 0.016 | 0.004 | 44.775 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | ASP | -1 | -0.819 | -0.899 | 43.024 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | GLY | 0 | -0.014 | -0.005 | 43.620 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | LEU | 0 | -0.037 | -0.023 | 45.905 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | TRP | 0 | -0.022 | -0.024 | 35.899 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | LEU | 0 | -0.005 | -0.002 | 40.781 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | GLU | -1 | -0.838 | -0.899 | 42.189 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | SER | 0 | -0.030 | -0.018 | 42.161 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | GLY | 0 | 0.002 | -0.006 | 39.082 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | LEU | 0 | -0.079 | -0.040 | 39.284 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | ASN | 0 | -0.020 | -0.031 | 41.650 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | PRO | 0 | 0.011 | 0.018 | 40.070 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | ALA | 0 | -0.067 | -0.025 | 43.091 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | THR | 0 | -0.077 | -0.056 | 46.411 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | PHE | 0 | -0.077 | -0.036 | 45.774 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | THR | 0 | 0.001 | -0.011 | 46.631 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | PRO | 0 | 0.070 | 0.017 | 43.062 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | ARG | 1 | 0.990 | 0.996 | 45.508 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | GLN | 0 | 0.045 | 0.040 | 48.642 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | GLY | 0 | 0.061 | 0.042 | 47.487 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | VAL | 0 | 0.012 | 0.015 | 47.052 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | GLN | 0 | -0.038 | -0.017 | 49.377 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | ILE | 0 | -0.003 | -0.004 | 51.357 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | CYS | 0 | -0.039 | -0.006 | 49.268 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | GLU | -1 | -0.765 | -0.866 | 51.830 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | ALA | 0 | 0.004 | 0.015 | 54.374 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | TRP | 0 | -0.027 | -0.015 | 53.952 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | VAL | 0 | -0.002 | 0.000 | 53.975 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | ASP | -1 | -0.829 | -0.900 | 56.839 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | GLY | 0 | -0.009 | -0.004 | 59.601 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | LEU | 0 | -0.023 | -0.011 | 56.446 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | GLU | -1 | -0.872 | -0.915 | 60.099 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 202 | ALA | 0 | -0.016 | -0.002 | 62.529 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 203 | GLY | 0 | -0.060 | -0.055 | 64.253 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 204 | ALA | 0 | 0.007 | 0.015 | 61.208 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 205 | HIS | 1 | 0.857 | 0.922 | 61.400 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 206 | ARG | 1 | 0.950 | 0.981 | 62.370 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 207 | ARG | 1 | 0.908 | 0.961 | 62.502 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 208 | PHE | 0 | 0.006 | 0.029 | 56.615 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 209 | ARG | 1 | 0.780 | 0.866 | 59.933 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |