![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 4LJMN
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 | 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 | 208 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2147159.576981 |
---|---|
FMO2-HF: Nuclear repulsion | 2068671.06554 |
FMO2-HF: Total energy | -78488.511441 |
FMO2-MP2: Total energy | -78720.721811 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F040654/ligand_interaction/ligand_F040654.png)
Ligand Interaction
![ligand interaction](./Kdata/F040654/ligand_interaction/ligand_interaction_F040654.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. |
-16.875 | -11.565 | 2.672 | -2.846 | -5.137 | 0.019 |
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 | -0.929 | -0.970 | 3.207 | -4.310 | -2.231 | -0.006 | -0.837 | -1.237 | 0.001 |
4 | A | 5 | VAL | 0 | 0.009 | 0.005 | 2.408 | -0.343 | 0.373 | 0.994 | -0.615 | -1.095 | 0.000 |
5 | A | 6 | ARG | 1 | 0.895 | 0.959 | 2.425 | -15.321 | -12.931 | 1.685 | -1.388 | -2.687 | 0.018 |
6 | A | 7 | PHE | 0 | 0.044 | 0.016 | 5.700 | -0.072 | 0.053 | -0.001 | -0.006 | -0.118 | 0.000 |
7 | A | 8 | SER | 0 | -0.029 | -0.032 | 7.869 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | ARG | 1 | 0.941 | 0.967 | 6.645 | 2.008 | 2.008 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | LEU | 0 | -0.027 | 0.014 | 9.997 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | GLU | -1 | -0.818 | -0.912 | 12.181 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | PRO | 0 | -0.028 | -0.011 | 15.864 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | GLU | -1 | -0.913 | -0.969 | 17.966 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | GLN | 0 | 0.025 | 0.018 | 14.042 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | ARG | 1 | 0.865 | 0.930 | 12.792 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | LYS | 1 | 0.872 | 0.919 | 15.364 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | ALA | 0 | 0.019 | 0.005 | 18.818 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | LEU | 0 | 0.041 | 0.028 | 12.226 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | LEU | 0 | -0.029 | -0.012 | 15.235 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | ILE | 0 | -0.022 | -0.008 | 18.051 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | GLU | -1 | -0.904 | -0.949 | 18.935 | 0.683 | 0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | ALA | 0 | 0.018 | 0.007 | 17.473 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | THR | 0 | -0.053 | -0.044 | 19.625 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | LEU | 0 | 0.000 | 0.000 | 22.646 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | ALA | 0 | 0.021 | 0.030 | 21.587 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | CYS | 0 | -0.070 | -0.054 | 21.606 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | LEU | 0 | -0.048 | -0.008 | 24.215 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | LYS | 1 | 0.870 | 0.929 | 27.054 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | ARG | 1 | 0.924 | 0.973 | 24.101 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | HIS | 0 | -0.040 | -0.028 | 23.421 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | GLY | 0 | 0.104 | 0.072 | 28.526 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | PHE | 0 | 0.076 | 0.015 | 29.205 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | GLN | 0 | 0.015 | 0.001 | 29.506 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | GLY | 0 | 0.021 | 0.026 | 28.755 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | ALA | 0 | 0.041 | 0.038 | 25.231 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | SER | 0 | -0.005 | -0.009 | 22.624 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | VAL | 0 | 0.134 | 0.051 | 18.925 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | ARG | 1 | 0.956 | 0.977 | 17.705 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | LYS | 1 | 0.757 | 0.877 | 17.904 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | ILE | 0 | 0.072 | 0.042 | 18.632 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | CYS | 0 | -0.024 | -0.012 | 14.106 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | ALA | 0 | -0.040 | -0.018 | 13.853 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | GLU | -1 | -0.934 | -0.950 | 14.824 | 0.878 | 0.878 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | ALA | 0 | 0.035 | 0.014 | 14.326 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | GLY | 0 | 0.004 | 0.025 | 11.066 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | VAL | 0 | -0.087 | -0.052 | 9.480 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | SER | 0 | 0.000 | -0.003 | 8.385 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | VAL | 0 | 0.073 | 0.003 | 10.451 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | GLY | 0 | -0.005 | 0.008 | 12.292 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | LEU | 0 | 0.011 | -0.003 | 7.824 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | ILE | 0 | -0.001 | -0.001 | 11.705 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | ASN | 0 | -0.009 | -0.017 | 15.088 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | HIS | 0 | -0.024 | 0.001 | 15.182 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | HIS | 0 | -0.106 | -0.047 | 13.696 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | TYR | 0 | 0.009 | -0.003 | 18.132 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | ASP | -1 | -0.848 | -0.911 | 20.527 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | GLY | 0 | -0.012 | -0.023 | 22.336 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | LYS | 1 | 0.783 | 0.886 | 23.200 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | ASP | -1 | -0.853 | -0.941 | 24.567 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | ALA | 0 | 0.027 | 0.019 | 23.974 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | LEU | 0 | -0.018 | -0.005 | 19.409 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | VAL | 0 | -0.017 | -0.017 | 23.596 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | ALA | 0 | 0.032 | 0.015 | 26.829 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | GLU | -1 | -0.826 | -0.891 | 24.255 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | ALA | 0 | -0.019 | -0.016 | 24.814 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | TYR | 0 | -0.015 | 0.000 | 26.282 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | LEU | 0 | 0.049 | 0.033 | 28.689 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | ALA | 0 | -0.024 | -0.006 | 26.284 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | VAL | 0 | -0.039 | -0.015 | 27.896 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | THR | 0 | 0.004 | -0.015 | 30.033 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | GLY | 0 | 0.018 | 0.008 | 31.756 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | ARG | 1 | 0.819 | 0.910 | 29.244 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | VAL | 0 | 0.020 | 0.008 | 31.860 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | MET | 0 | 0.035 | 0.035 | 35.219 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | ARG | 1 | 0.922 | 0.959 | 29.140 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | LEU | 0 | -0.016 | -0.002 | 33.337 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | LEU | 0 | 0.009 | 0.011 | 36.879 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | ARG | 1 | 0.827 | 0.895 | 38.041 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | GLY | 0 | 0.040 | 0.023 | 38.999 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | ALA | 0 | 0.003 | 0.012 | 39.924 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | ILE | 0 | -0.006 | -0.012 | 42.499 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | ASP | -1 | -0.939 | -0.971 | 42.072 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | THR | 0 | -0.114 | -0.063 | 41.799 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | ALA | 0 | -0.020 | 0.006 | 44.864 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | PRO | 0 | -0.006 | -0.021 | 47.987 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | GLY | 0 | -0.036 | -0.005 | 51.431 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | GLY | 0 | 0.020 | -0.009 | 53.778 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | ALA | 0 | 0.012 | 0.001 | 53.276 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | ARG | 1 | 0.806 | 0.852 | 52.936 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | PRO | 0 | 0.004 | 0.009 | 52.502 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | ARG | 1 | 0.905 | 0.965 | 48.890 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | LEU | 0 | -0.012 | -0.004 | 48.286 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | SER | 0 | 0.016 | -0.016 | 48.683 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | ALA | 0 | -0.028 | 0.001 | 45.782 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | PHE | 0 | 0.038 | 0.007 | 43.743 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | PHE | 0 | -0.005 | -0.015 | 44.252 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | GLU | -1 | -0.913 | -0.969 | 44.966 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | ALA | 0 | 0.014 | 0.011 | 40.383 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | SER | 0 | -0.070 | -0.035 | 40.238 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | PHE | 0 | -0.033 | -0.018 | 41.220 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | SER | 0 | -0.013 | -0.009 | 38.778 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | ALA | 0 | 0.022 | -0.006 | 36.349 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | GLU | -1 | -0.912 | -0.968 | 33.930 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | LEU | 0 | -0.030 | -0.017 | 34.309 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | LEU | 0 | 0.019 | 0.025 | 36.673 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | ASP | -1 | -0.839 | -0.904 | 32.232 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | PRO | 0 | 0.012 | 0.006 | 34.526 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | GLN | 0 | -0.082 | -0.027 | 27.650 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | LEU | 0 | 0.006 | -0.026 | 27.551 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | LEU | 0 | 0.027 | 0.044 | 31.183 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | ASP | -1 | -0.788 | -0.895 | 31.363 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | ALA | 0 | -0.051 | -0.018 | 29.322 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | TRP | 0 | 0.055 | 0.014 | 31.083 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | LEU | 0 | 0.022 | 0.020 | 34.266 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | ALA | 0 | -0.066 | -0.035 | 31.482 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | PHE | 0 | -0.047 | -0.044 | 28.556 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | TRP | 0 | 0.052 | 0.011 | 33.786 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | GLY | 0 | -0.009 | 0.006 | 36.844 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | ALA | 0 | -0.041 | -0.022 | 33.418 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | VAL | 0 | 0.012 | 0.005 | 35.396 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | GLY | 0 | -0.021 | 0.002 | 37.655 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | SER | 0 | -0.097 | -0.043 | 36.356 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | ILE | 0 | 0.007 | 0.014 | 31.521 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | GLU | -1 | -0.766 | -0.869 | 34.952 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | ALA | 0 | -0.010 | -0.014 | 30.749 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | ILE | 0 | -0.010 | -0.011 | 30.070 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | GLY | 0 | 0.049 | 0.020 | 33.820 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | ARG | 1 | 0.842 | 0.905 | 35.639 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | VAL | 0 | 0.006 | 0.013 | 31.911 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | HIS | 0 | -0.019 | 0.009 | 35.362 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | ASP | -1 | -0.890 | -0.931 | 38.125 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | HIS | 0 | -0.069 | -0.035 | 36.661 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | SER | 0 | -0.028 | -0.043 | 36.274 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | TYR | 0 | 0.054 | 0.013 | 38.402 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | GLY | 0 | -0.015 | -0.019 | 41.593 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | GLU | -1 | -0.825 | -0.893 | 37.797 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | TYR | 0 | -0.009 | -0.026 | 40.758 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | ARG | 1 | 0.927 | 0.983 | 42.458 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | ALA | 0 | -0.018 | -0.002 | 44.812 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | LEU | 0 | -0.028 | -0.003 | 42.190 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | LEU | 0 | 0.040 | 0.020 | 45.805 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | VAL | 0 | -0.042 | -0.031 | 48.367 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | GLY | 0 | -0.021 | -0.006 | 49.393 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | VAL | 0 | 0.034 | 0.019 | 49.596 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | LEU | 0 | -0.018 | -0.012 | 51.653 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | ARG | 1 | 0.835 | 0.901 | 52.673 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | GLN | 0 | -0.013 | 0.018 | 53.108 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | LEU | 0 | 0.020 | 0.006 | 55.731 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | ALA | 0 | -0.040 | -0.023 | 57.586 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | GLU | -1 | -0.970 | -0.966 | 58.902 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | GLU | -1 | -0.851 | -0.941 | 57.393 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | GLY | 0 | -0.022 | 0.010 | 61.765 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | GLY | 0 | 0.006 | 0.004 | 63.836 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | TRP | 0 | -0.131 | -0.090 | 58.889 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | ALA | 0 | 0.020 | 0.008 | 64.014 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | ASP | -1 | -0.842 | -0.914 | 63.682 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | PHE | 0 | 0.034 | 0.021 | 56.723 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | ASP | -1 | -0.860 | -0.943 | 57.127 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | ALA | 0 | 0.012 | -0.009 | 54.611 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | GLU | -1 | -0.817 | -0.891 | 51.429 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | LEU | 0 | -0.006 | -0.005 | 52.626 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | ALA | 0 | -0.028 | -0.015 | 54.376 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | ALA | 0 | 0.055 | 0.020 | 49.700 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | ILE | 0 | -0.012 | 0.010 | 49.668 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | SER | 0 | -0.052 | -0.013 | 50.416 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | LEU | 0 | 0.029 | 0.018 | 49.236 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | SER | 0 | 0.014 | -0.023 | 46.046 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | ALA | 0 | -0.007 | 0.010 | 46.417 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | LEU | 0 | -0.045 | -0.014 | 48.102 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | LEU | 0 | 0.023 | 0.002 | 44.902 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | ASP | -1 | -0.874 | -0.927 | 43.376 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | GLY | 0 | -0.017 | -0.005 | 43.892 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | LEU | 0 | -0.045 | -0.033 | 46.176 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | TRP | 0 | -0.014 | -0.012 | 36.005 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | LEU | 0 | -0.013 | -0.019 | 40.853 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | GLU | -1 | -0.875 | -0.941 | 42.428 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | SER | 0 | -0.018 | 0.002 | 42.464 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | GLY | 0 | -0.027 | -0.026 | 39.531 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | LEU | 0 | -0.075 | -0.029 | 39.921 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | ASN | 0 | -0.021 | -0.023 | 41.992 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | PRO | 0 | 0.025 | 0.020 | 40.376 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | ALA | 0 | -0.065 | -0.025 | 43.358 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | THR | 0 | -0.072 | -0.032 | 46.641 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | PHE | 0 | -0.071 | -0.035 | 46.133 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | THR | 0 | -0.003 | -0.009 | 46.783 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | PRO | 0 | 0.082 | 0.021 | 43.329 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | ARG | 1 | 0.987 | 0.994 | 45.804 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | GLN | 0 | 0.037 | 0.035 | 48.980 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | GLY | 0 | 0.062 | 0.047 | 47.732 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | VAL | 0 | 0.018 | 0.012 | 47.240 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | GLN | 0 | -0.043 | -0.017 | 49.553 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | ILE | 0 | 0.008 | -0.002 | 51.308 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | CYS | 0 | -0.043 | -0.006 | 49.444 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | GLU | -1 | -0.775 | -0.867 | 52.007 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | ALA | 0 | 0.001 | 0.010 | 54.436 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | TRP | 0 | -0.024 | -0.016 | 54.182 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | VAL | 0 | -0.012 | -0.005 | 53.808 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | ASP | -1 | -0.822 | -0.896 | 56.686 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | GLY | 0 | 0.000 | 0.000 | 59.522 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | LEU | 0 | -0.031 | -0.015 | 56.851 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | GLU | -1 | -0.868 | -0.927 | 59.917 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 202 | ALA | 0 | -0.036 | 0.005 | 62.497 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 203 | GLY | 0 | -0.072 | -0.052 | 64.331 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 204 | ALA | 0 | -0.008 | 0.003 | 61.775 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 205 | HIS | 1 | 0.910 | 0.952 | 61.570 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 206 | ARG | 1 | 0.942 | 0.970 | 62.588 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 207 | ARG | 1 | 0.936 | 0.966 | 62.821 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 208 | PHE | 0 | -0.021 | 0.026 | 56.961 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 209 | ARG | 1 | 0.799 | 0.894 | 60.000 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |