![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: K2G13
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 | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 208 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2146056.510886 |
---|---|
FMO2-HF: Nuclear repulsion | 2067569.374736 |
FMO2-HF: Total energy | -78487.136151 |
FMO2-MP2: Total energy | -78719.427395 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F040655/ligand_interaction/ligand_F040655.png)
Ligand Interaction
![ligand interaction](./Kdata/F040655/ligand_interaction/ligand_interaction_F040655.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. |
-13.281 | -7.97 | 1.212 | -2.509 | -4.013 | 0.008 |
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 | -0.942 | -0.977 | 3.240 | -4.164 | -2.187 | -0.006 | -0.806 | -1.165 | 0.001 |
4 | A | 5 | VAL | 0 | 0.011 | 0.009 | 2.400 | -0.477 | 0.325 | 1.070 | -0.634 | -1.237 | 0.000 |
5 | A | 6 | ARG | 1 | 0.917 | 0.992 | 3.269 | -12.498 | -9.966 | 0.148 | -1.069 | -1.611 | 0.007 |
6 | A | 7 | PHE | 0 | 0.016 | 0.014 | 5.809 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | SER | 0 | -0.046 | -0.056 | 7.757 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | ARG | 1 | 0.951 | 0.971 | 6.897 | 2.315 | 2.315 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | LEU | 0 | -0.035 | 0.010 | 10.137 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | GLU | -1 | -0.844 | -0.920 | 12.392 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | PRO | 0 | -0.012 | -0.016 | 16.045 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | GLU | -1 | -0.909 | -0.965 | 17.941 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | GLN | 0 | 0.031 | 0.025 | 14.041 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | ARG | 1 | 0.870 | 0.933 | 12.723 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | LYS | 1 | 0.868 | 0.919 | 15.656 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | ALA | 0 | 0.017 | 0.004 | 19.187 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | LEU | 0 | 0.052 | 0.028 | 12.747 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | LEU | 0 | -0.032 | -0.014 | 15.579 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | ILE | 0 | -0.021 | -0.009 | 18.352 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | GLU | -1 | -0.901 | -0.951 | 19.452 | 0.703 | 0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | ALA | 0 | 0.037 | 0.019 | 17.688 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | THR | 0 | -0.051 | -0.041 | 19.886 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | LEU | 0 | 0.007 | 0.002 | 22.741 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | ALA | 0 | 0.035 | 0.037 | 21.808 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | CYS | 0 | -0.069 | -0.036 | 21.197 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | LEU | 0 | -0.046 | -0.003 | 24.125 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | LYS | 1 | 0.998 | 1.009 | 27.212 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | ARG | 1 | 0.918 | 0.960 | 23.954 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | HIS | 0 | -0.063 | -0.043 | 23.707 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | GLY | 0 | 0.108 | 0.072 | 28.461 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | PHE | 0 | 0.077 | 0.018 | 29.133 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | GLN | 0 | 0.017 | 0.000 | 29.543 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | GLY | 0 | 0.019 | 0.025 | 28.732 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | ALA | 0 | 0.026 | 0.033 | 25.184 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | SER | 0 | -0.014 | -0.023 | 22.733 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | VAL | 0 | 0.132 | 0.051 | 18.597 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | ARG | 1 | 0.955 | 0.972 | 17.534 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | LYS | 1 | 0.791 | 0.901 | 17.942 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | ILE | 0 | 0.069 | 0.037 | 18.505 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | CYS | 0 | -0.024 | -0.007 | 14.106 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | ALA | 0 | -0.045 | -0.018 | 13.783 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | GLU | -1 | -0.972 | -0.977 | 14.751 | 0.945 | 0.945 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | ALA | 0 | 0.025 | 0.012 | 14.420 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | GLY | 0 | 0.012 | 0.025 | 11.126 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | VAL | 0 | -0.085 | -0.062 | 9.352 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | SER | 0 | 0.002 | 0.000 | 8.359 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | VAL | 0 | 0.071 | -0.002 | 10.487 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | GLY | 0 | -0.005 | 0.006 | 12.347 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | LEU | 0 | -0.001 | -0.009 | 7.468 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | ILE | 0 | 0.003 | 0.004 | 11.733 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | ASN | 0 | -0.012 | -0.022 | 15.118 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | HIS | 0 | -0.020 | 0.005 | 15.235 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | HIS | 0 | -0.084 | -0.034 | 13.905 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | TYR | 0 | -0.012 | -0.013 | 17.784 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | ASP | -1 | -0.833 | -0.900 | 20.556 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | GLY | 0 | -0.024 | -0.031 | 22.371 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | LYS | 1 | 0.798 | 0.900 | 23.232 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | ASP | -1 | -0.837 | -0.930 | 24.601 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | ALA | 0 | 0.018 | 0.012 | 23.966 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | LEU | 0 | -0.021 | -0.010 | 19.456 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | VAL | 0 | -0.007 | -0.010 | 23.628 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | ALA | 0 | 0.030 | 0.018 | 26.862 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | GLU | -1 | -0.828 | -0.895 | 24.123 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | ALA | 0 | -0.021 | -0.014 | 24.979 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | TYR | 0 | -0.010 | 0.004 | 26.496 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | LEU | 0 | 0.053 | 0.042 | 28.824 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | ALA | 0 | -0.019 | -0.002 | 26.612 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | VAL | 0 | -0.037 | -0.014 | 28.332 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | THR | 0 | 0.010 | -0.023 | 30.422 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | GLY | 0 | 0.027 | 0.013 | 32.075 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | ARG | 1 | 0.848 | 0.925 | 29.410 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | VAL | 0 | 0.023 | 0.017 | 32.169 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | MET | 0 | 0.038 | 0.034 | 35.550 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | ARG | 1 | 0.899 | 0.952 | 29.387 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | LEU | 0 | -0.016 | -0.001 | 33.840 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | LEU | 0 | 0.007 | 0.013 | 37.138 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | ARG | 1 | 0.893 | 0.949 | 38.109 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | GLY | 0 | 0.040 | 0.023 | 39.203 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | ALA | 0 | 0.008 | 0.008 | 40.128 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | ILE | 0 | -0.013 | -0.019 | 42.723 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | ASP | -1 | -0.933 | -0.967 | 42.161 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | THR | 0 | -0.117 | -0.053 | 41.902 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | ALA | 0 | -0.014 | 0.007 | 45.021 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | PRO | 0 | 0.003 | -0.016 | 48.170 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | GLY | 0 | -0.043 | -0.014 | 51.593 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | GLY | 0 | 0.011 | 0.000 | 53.978 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | ALA | 0 | 0.009 | 0.001 | 53.500 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | ARG | 1 | 0.843 | 0.914 | 53.197 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | PRO | 0 | 0.011 | 0.009 | 52.741 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | ARG | 1 | 0.925 | 0.976 | 49.164 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | LEU | 0 | -0.018 | -0.006 | 48.546 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | SER | 0 | 0.017 | -0.013 | 48.974 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | ALA | 0 | -0.015 | 0.005 | 45.941 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | PHE | 0 | 0.019 | 0.000 | 43.911 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | PHE | 0 | -0.005 | -0.022 | 44.559 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | GLU | -1 | -0.911 | -0.968 | 45.252 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | ALA | 0 | 0.009 | 0.009 | 40.592 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | SER | 0 | -0.051 | -0.013 | 40.548 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | PHE | 0 | -0.036 | -0.010 | 41.573 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | SER | 0 | -0.007 | -0.015 | 39.105 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | ALA | 0 | 0.019 | -0.010 | 36.646 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | GLU | -1 | -0.934 | -0.979 | 34.232 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | LEU | 0 | -0.062 | -0.038 | 34.653 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | LEU | 0 | 0.014 | 0.019 | 37.023 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | ASP | -1 | -0.889 | -0.929 | 33.370 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | PRO | 0 | 0.026 | 0.011 | 34.933 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | GLN | 0 | -0.070 | -0.022 | 27.969 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | LEU | 0 | -0.008 | -0.028 | 27.944 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | LEU | 0 | 0.032 | 0.046 | 31.644 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | ASP | -1 | -0.831 | -0.936 | 31.850 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | ALA | 0 | -0.071 | -0.026 | 29.820 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | TRP | 0 | 0.052 | 0.003 | 31.375 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | LEU | 0 | 0.014 | 0.024 | 34.612 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | ALA | 0 | -0.073 | -0.038 | 31.497 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | PHE | 0 | -0.051 | -0.046 | 28.989 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | TRP | 0 | 0.043 | 0.008 | 33.877 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | GLY | 0 | -0.004 | 0.007 | 36.831 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | ALA | 0 | -0.029 | -0.019 | 33.390 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | VAL | 0 | 0.007 | 0.007 | 35.431 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | GLY | 0 | -0.026 | -0.003 | 37.688 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | SER | 0 | -0.079 | -0.037 | 36.023 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | ILE | 0 | -0.016 | 0.008 | 31.529 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | GLU | -1 | -0.857 | -0.936 | 34.985 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | ALA | 0 | -0.027 | -0.019 | 30.761 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | ILE | 0 | -0.015 | -0.014 | 30.293 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | GLY | 0 | 0.051 | 0.016 | 33.851 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | ARG | 1 | 0.958 | 0.984 | 35.637 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | VAL | 0 | -0.004 | 0.012 | 31.958 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | HIS | 0 | -0.001 | 0.010 | 35.362 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | ASP | -1 | -0.906 | -0.949 | 38.125 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | HIS | 0 | -0.035 | -0.023 | 36.140 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | SER | 0 | -0.027 | -0.015 | 36.468 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | TYR | 0 | 0.064 | 0.021 | 38.555 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | GLY | 0 | -0.002 | -0.013 | 41.813 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | GLU | -1 | -0.909 | -0.970 | 37.791 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | TYR | 0 | 0.016 | -0.015 | 40.904 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | ARG | 1 | 0.910 | 0.967 | 42.810 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | ALA | 0 | -0.006 | 0.005 | 45.118 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | LEU | 0 | -0.015 | -0.002 | 42.159 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | LEU | 0 | 0.027 | 0.014 | 46.106 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | VAL | 0 | -0.035 | -0.019 | 48.689 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | GLY | 0 | -0.025 | -0.015 | 49.691 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | VAL | 0 | 0.032 | 0.021 | 50.041 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | LEU | 0 | -0.010 | -0.011 | 51.930 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | ARG | 1 | 0.900 | 0.955 | 52.754 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | GLN | 0 | 0.026 | 0.029 | 53.057 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | LEU | 0 | 0.015 | 0.001 | 56.003 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | ALA | 0 | -0.034 | -0.023 | 57.864 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | GLU | -1 | -0.974 | -0.967 | 59.459 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | GLU | -1 | -0.896 | -0.971 | 57.922 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | GLY | 0 | -0.028 | 0.009 | 62.016 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | GLY | 0 | 0.005 | 0.004 | 64.115 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | TRP | 0 | -0.131 | -0.087 | 59.275 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | ALA | 0 | 0.013 | 0.005 | 64.319 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | ASP | -1 | -0.924 | -0.972 | 64.018 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | PHE | 0 | 0.020 | 0.011 | 57.106 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | ASP | -1 | -0.919 | -0.985 | 57.441 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | ALA | 0 | -0.002 | -0.016 | 54.884 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | GLU | -1 | -0.897 | -0.950 | 51.322 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | LEU | 0 | -0.001 | 0.004 | 52.923 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | ALA | 0 | -0.019 | -0.011 | 54.777 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | ALA | 0 | 0.049 | 0.017 | 50.029 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | ILE | 0 | -0.014 | 0.000 | 50.056 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | SER | 0 | -0.053 | -0.016 | 50.836 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | LEU | 0 | 0.031 | 0.020 | 49.734 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | SER | 0 | 0.009 | -0.019 | 46.360 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | ALA | 0 | 0.002 | 0.019 | 46.833 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | LEU | 0 | -0.038 | -0.013 | 48.541 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | LEU | 0 | 0.004 | -0.011 | 45.217 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | ASP | -1 | -0.898 | -0.933 | 43.535 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | GLY | 0 | -0.041 | -0.018 | 44.340 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | LEU | 0 | -0.054 | -0.038 | 46.631 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | TRP | 0 | -0.008 | 0.001 | 36.561 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | LEU | 0 | -0.008 | -0.017 | 41.382 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | GLU | -1 | -0.915 | -0.971 | 42.900 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | SER | 0 | -0.024 | -0.003 | 42.797 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | GLY | 0 | -0.036 | -0.022 | 40.002 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | LEU | 0 | -0.063 | -0.024 | 40.389 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | ASN | 0 | -0.032 | -0.027 | 42.477 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | PRO | 0 | 0.036 | 0.024 | 40.955 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | ALA | 0 | -0.064 | -0.027 | 43.782 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | THR | 0 | -0.034 | -0.003 | 47.059 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | PHE | 0 | -0.052 | -0.028 | 46.760 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | THR | 0 | -0.011 | 0.008 | 47.160 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | PRO | 0 | 0.088 | 0.024 | 43.826 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | ARG | 1 | 0.984 | 0.992 | 46.153 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | GLN | 0 | 0.006 | 0.006 | 49.306 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | GLY | 0 | 0.059 | 0.044 | 48.102 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | VAL | 0 | 0.022 | 0.009 | 47.558 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | GLN | 0 | -0.042 | -0.017 | 49.887 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | ILE | 0 | 0.017 | 0.005 | 51.600 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | CYS | 0 | -0.034 | -0.006 | 49.703 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | GLU | -1 | -0.795 | -0.887 | 52.366 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | ALA | 0 | 0.002 | 0.010 | 54.767 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | TRP | 0 | -0.018 | -0.011 | 54.586 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | VAL | 0 | -0.022 | -0.008 | 53.988 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | ASP | -1 | -0.838 | -0.919 | 57.024 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | GLY | 0 | -0.008 | -0.006 | 59.881 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | LEU | 0 | -0.030 | -0.023 | 57.383 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | GLU | -1 | -0.871 | -0.953 | 60.279 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 202 | ALA | 0 | -0.036 | 0.007 | 62.822 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 203 | GLY | 0 | -0.081 | -0.054 | 64.683 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 204 | ALA | 0 | 0.009 | 0.007 | 62.069 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 205 | HIS | 1 | 0.928 | 0.975 | 61.926 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 206 | ARG | 1 | 0.937 | 0.966 | 62.946 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 207 | ARG | 1 | 0.940 | 0.963 | 63.143 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 208 | PHE | 0 | -0.043 | 0.014 | 57.443 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 209 | ARG | 1 | 0.992 | 1.019 | 60.060 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |