![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: GNL61
Calculation Name: 3NRH-A-Xray317
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3NRH
Chain ID: A
UniProt ID: Q64XJ4
Base Structure: X-ray
Registration Date: 2021-09-07
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. 1.20200129 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 162 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1627680.177428 |
---|---|
FMO2-HF: Nuclear repulsion | 1562854.380264 |
FMO2-HF: Total energy | -64825.797165 |
FMO2-MP2: Total energy | -65012.607854 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F016076/ligand_interaction/ligand_F016076.png)
Ligand Interaction
![ligand interaction](./Kdata/F016076/ligand_interaction/ligand_interaction_F016076.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:5:ACE )
Summations of interaction energy for
fragment #1(A:5: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. |
18.467 | 5.129 | 28.096 | -10.481 | -4.278 | -0.035 |
Interaction energy analysis for fragmet #1(A:5: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 | 7 | VAL | 0 | 0.067 | 0.029 | 3.614 | 0.792 | 1.459 | -0.006 | -0.124 | -0.537 | 0.000 |
4 | A | 8 | ILE | 0 | 0.010 | 0.024 | 3.293 | -0.332 | 0.095 | 0.113 | -0.176 | -0.364 | 0.000 |
5 | A | 9 | PHE | 0 | -0.007 | -0.001 | 2.578 | 0.341 | 0.506 | 0.465 | -0.158 | -0.472 | 0.001 |
6 | A | 10 | ASP | -1 | -0.894 | -0.957 | 7.549 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 11 | LYS | 1 | 0.944 | 0.958 | 10.093 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 12 | ASN | 0 | 0.001 | -0.007 | 13.512 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | VAL | 0 | 0.031 | 0.029 | 9.209 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 14 | ILE | 0 | 0.000 | 0.008 | 10.506 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | GLU | -1 | -0.891 | -0.945 | 13.456 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | PHE | 0 | 0.002 | -0.001 | 14.428 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | VAL | 0 | 0.036 | 0.020 | 12.269 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | THR | 0 | -0.039 | -0.014 | 15.580 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | VAL | 0 | -0.017 | -0.010 | 18.640 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | ALA | 0 | 0.024 | 0.015 | 17.732 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | ALA | 0 | 0.033 | 0.013 | 18.873 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | GLU | -1 | -0.964 | -0.976 | 20.582 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | PHE | 0 | -0.046 | -0.038 | 23.046 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | CYS | 0 | -0.028 | -0.001 | 21.660 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | ALA | 0 | 0.048 | 0.029 | 24.317 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | PHE | 0 | -0.075 | -0.049 | 26.099 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | LEU | 0 | -0.013 | -0.013 | 27.164 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | GLU | -1 | -0.766 | -0.853 | 24.963 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | ARG | 1 | 0.896 | 0.957 | 29.388 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | ALA | 0 | 0.044 | 0.023 | 32.138 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | GLU | -1 | -0.941 | -0.970 | 34.378 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | SER | 0 | -0.096 | -0.035 | 35.670 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 33 | MET | 0 | -0.064 | -0.015 | 33.178 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | LYS | 1 | 0.942 | 0.969 | 38.744 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | ARG | 1 | 0.951 | 0.975 | 39.638 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | SER | 0 | -0.026 | -0.010 | 39.769 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 37 | THR | 0 | 0.043 | 0.016 | 36.553 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 38 | PHE | 0 | 0.075 | 0.030 | 32.909 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 39 | VAL | 0 | 0.018 | 0.009 | 35.019 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 40 | ASP | -1 | -0.864 | -0.925 | 35.906 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | THR | 0 | -0.051 | -0.030 | 31.175 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | THR | 0 | 0.050 | 0.023 | 30.673 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | LEU | 0 | -0.039 | -0.019 | 30.996 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | LYS | 1 | 0.887 | 0.950 | 31.098 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 45 | ILE | 0 | 0.022 | 0.005 | 25.748 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 46 | LEU | 0 | 0.022 | 0.019 | 26.322 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 47 | PRO | 0 | 0.011 | 0.004 | 26.547 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | LEU | 0 | -0.011 | 0.001 | 23.459 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 49 | LEU | 0 | 0.047 | 0.018 | 20.787 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 50 | TYR | 0 | 0.019 | 0.007 | 21.752 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 51 | LEU | 0 | -0.036 | -0.011 | 22.677 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 52 | LYS | 1 | 0.863 | 0.903 | 18.644 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | ALA | 0 | 0.043 | 0.032 | 17.997 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | SER | 0 | -0.066 | -0.042 | 18.315 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | MET | 0 | -0.112 | -0.042 | 18.397 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | LEU | 0 | -0.020 | 0.012 | 13.151 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | PRO | 0 | -0.033 | -0.001 | 10.840 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | LYS | 1 | 0.935 | 0.961 | 12.964 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 59 | CYS | 0 | -0.002 | 0.014 | 10.019 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 60 | GLU | -1 | -0.946 | -0.966 | 9.340 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 61 | MET | 0 | -0.061 | -0.023 | 9.606 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 62 | ILE | 0 | -0.045 | -0.009 | 6.865 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 63 | GLY | 0 | -0.052 | -0.028 | 10.253 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 64 | ASP | -1 | -0.959 | -0.973 | 11.731 | 0.589 | 0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 65 | GLU | -1 | -0.972 | -0.995 | 12.802 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 66 | SER | 0 | -0.065 | -0.034 | 13.211 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 67 | PRO | 0 | 0.016 | -0.003 | 12.255 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 68 | GLU | -1 | -0.926 | -0.955 | 14.359 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 69 | THR | 0 | -0.037 | -0.021 | 16.993 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 70 | TYR | 0 | -0.067 | -0.031 | 19.735 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 71 | VAL | 0 | -0.038 | -0.024 | 21.721 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 72 | THR | 0 | 0.002 | 0.013 | 24.525 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 73 | GLU | -1 | -0.861 | -0.955 | 27.555 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 74 | GLU | -1 | -0.925 | -0.964 | 30.863 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 75 | ILE | 0 | -0.049 | -0.016 | 26.492 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 76 | TYR | 0 | -0.022 | -0.042 | 28.359 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 77 | GLU | -1 | -0.773 | -0.873 | 30.103 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 78 | VAL | 0 | -0.020 | 0.000 | 32.944 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 79 | LEU | 0 | -0.019 | 0.000 | 28.472 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 80 | ARG | 1 | 0.866 | 0.904 | 32.457 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 81 | ILE | 0 | 0.012 | 0.004 | 34.204 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 82 | ASN | 0 | 0.024 | 0.018 | 34.314 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 83 | LEU | 0 | -0.042 | -0.024 | 31.386 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 84 | ALA | 0 | 0.022 | 0.010 | 36.047 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | SER | 0 | -0.056 | -0.026 | 39.009 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | ILE | 0 | -0.081 | -0.020 | 37.186 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 87 | LEU | 0 | -0.022 | -0.020 | 36.818 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 88 | ALA | 0 | -0.001 | 0.000 | 40.851 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 89 | GLU | -1 | -0.871 | -0.960 | 43.508 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 90 | LYS | 1 | 0.794 | 0.899 | 41.725 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 91 | ASP | -1 | -0.725 | -0.822 | 38.264 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 92 | ASP | -1 | -0.876 | -0.918 | 39.778 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 93 | TYR | 0 | -0.121 | -0.080 | 35.401 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 94 | LEU | 0 | -0.090 | -0.051 | 41.645 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 95 | GLU | -1 | -0.906 | -0.969 | 38.201 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 96 | NME | 0 | 0.011 | 0.024 | 38.692 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 107 | ACE | 0 | 0.014 | -0.002 | 43.219 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 108 | ILE | 0 | -0.022 | -0.021 | 38.199 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 109 | LYS | 1 | 0.931 | 0.963 | 41.775 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 110 | LYS | 1 | 0.971 | 1.000 | 34.947 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 111 | ASN | 0 | 0.069 | 0.031 | 37.380 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 112 | ILE | 0 | -0.004 | -0.009 | 34.449 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 113 | SER | 0 | -0.089 | -0.090 | 33.783 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 114 | GLU | -1 | -0.938 | -0.965 | 33.018 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 115 | ASP | -1 | -0.851 | -0.899 | 31.272 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 116 | LEU | 0 | -0.066 | -0.051 | 29.341 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 117 | ALA | 0 | 0.015 | 0.016 | 28.105 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 118 | ASP | -1 | -0.804 | -0.888 | 27.423 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 119 | ILE | 0 | -0.086 | -0.038 | 24.091 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 120 | TYR | 0 | -0.084 | -0.083 | 23.380 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 121 | GLN | 0 | 0.026 | 0.017 | 22.949 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 122 | ASP | -1 | -0.839 | -0.916 | 20.232 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 123 | ILE | 0 | -0.089 | -0.051 | 18.823 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 124 | LYS | 1 | 0.888 | 0.931 | 18.428 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 125 | ASP | -1 | -0.772 | -0.896 | 18.240 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 126 | PHE | 0 | -0.004 | -0.004 | 11.053 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 127 | ILE | 0 | -0.036 | -0.031 | 14.027 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 128 | PHE | 0 | -0.035 | -0.006 | 15.378 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 129 | VAL | 0 | 0.062 | 0.029 | 11.404 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 130 | PHE | 0 | -0.054 | -0.026 | 8.200 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 131 | GLN | 0 | -0.048 | -0.030 | 11.010 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 132 | LEU | 0 | -0.035 | -0.015 | 13.036 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 133 | GLY | 0 | -0.045 | -0.016 | 9.804 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 134 | LEU | 0 | 0.006 | 0.021 | 8.757 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 135 | ASN | 0 | 0.046 | 0.030 | 1.859 | 14.414 | -0.135 | 27.524 | -10.010 | -2.965 | -0.036 |
122 | A | 136 | GLU | -1 | -0.887 | -0.961 | 5.064 | 1.813 | 1.815 | 0.000 | -0.009 | 0.006 | 0.000 |
123 | A | 137 | THR | 0 | 0.104 | 0.058 | 6.637 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 138 | MET | 0 | -0.054 | 0.001 | 6.217 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 139 | ASN | 0 | -0.077 | -0.039 | 4.662 | -0.482 | -0.532 | 0.000 | -0.004 | 0.054 | 0.000 |
126 | A | 140 | ASP | -1 | -0.722 | -0.880 | 6.694 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 141 | SER | 0 | -0.021 | -0.013 | 10.040 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 142 | LEU | 0 | -0.022 | -0.014 | 8.623 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 143 | ALA | 0 | -0.006 | -0.009 | 10.599 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 144 | ILE | 0 | 0.026 | 0.011 | 12.240 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 145 | CYS | 0 | -0.017 | 0.009 | 14.665 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 146 | GLN | 0 | -0.026 | -0.045 | 14.156 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 147 | GLU | -1 | -0.917 | -0.959 | 16.271 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 148 | ASN | 0 | 0.031 | -0.012 | 18.170 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 149 | PHE | 0 | -0.081 | -0.018 | 19.552 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 150 | GLY | 0 | -0.021 | -0.013 | 21.054 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 151 | LEU | 0 | -0.067 | -0.008 | 21.917 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 152 | LEU | 0 | -0.045 | -0.035 | 24.090 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 153 | TRP | 0 | 0.075 | 0.027 | 18.480 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 154 | GLY | 0 | 0.045 | 0.023 | 24.236 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 155 | GLN | 0 | -0.038 | -0.029 | 25.320 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 156 | LYS | 1 | 0.949 | 0.974 | 27.749 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 157 | LEU | 0 | 0.005 | 0.029 | 25.102 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 158 | VAL | 0 | -0.003 | -0.007 | 28.570 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 159 | ASN | 0 | 0.003 | -0.002 | 30.914 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 160 | THR | 0 | 0.048 | 0.012 | 31.441 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 161 | MET | 0 | -0.036 | -0.014 | 30.446 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 162 | ARG | 1 | 0.850 | 0.946 | 33.529 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 163 | ALA | 0 | 0.054 | 0.037 | 36.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 164 | LEU | 0 | 0.030 | -0.004 | 33.564 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 165 | HIS | 0 | -0.015 | 0.002 | 37.387 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 166 | ASP | -1 | -0.909 | -0.959 | 38.797 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 167 | VAL | 0 | -0.047 | -0.025 | 40.315 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 168 | LYS | 1 | 0.794 | 0.895 | 39.644 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 169 | TYR | 0 | -0.047 | -0.038 | 39.235 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 170 | SER | 0 | 0.004 | 0.025 | 44.362 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 171 | PRO | 0 | -0.019 | -0.003 | 46.387 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 172 | LYS | 1 | 0.854 | 0.913 | 45.696 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 173 | ALA | 0 | 0.004 | 0.002 | 51.143 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 174 | ARG | 1 | 0.958 | 0.989 | 47.931 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 175 | DLE | 0 | -0.009 | -0.017 | 53.734 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 176 | NME | 0 | 0.034 | 0.035 | 54.076 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |