![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 1772Z
Calculation Name: 4AEZ-C-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4AEZ
Chain ID: C
UniProt ID: O14417
Base Structure: X-ray
Registration Date: 2023-06-21
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 | 215 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2511795.024461 |
---|---|
FMO2-HF: Nuclear repulsion | 2422885.219217 |
FMO2-HF: Total energy | -88909.805244 |
FMO2-MP2: Total energy | -89171.796843 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F025208/ligand_interaction/ligand_F025208.png)
Ligand Interaction
![ligand interaction](./Kdata/F025208/ligand_interaction/ligand_interaction_F025208.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(C:9:ASN)
Summations of interaction energy for
fragment #1(C:9: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. |
-0.457 | 1.074 | -0.017 | -0.731 | -0.783 | 0.001 |
Interaction energy analysis for fragmet #1(C:9: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 | C | 11 | VAL | 0 | -0.028 | -0.014 | 3.877 | 0.072 | 1.603 | -0.017 | -0.731 | -0.783 | 0.001 |
4 | C | 12 | HIS | 0 | -0.010 | -0.012 | 6.426 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | C | 13 | MET | 0 | 0.033 | 0.016 | 9.135 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | C | 14 | ASP | -1 | -0.822 | -0.911 | 12.653 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 15 | VAL | 0 | -0.020 | -0.010 | 9.363 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 16 | ILE | 0 | -0.011 | -0.010 | 11.029 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 17 | GLU | -1 | -0.842 | -0.920 | 13.903 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 18 | GLN | 0 | -0.045 | -0.019 | 14.388 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 19 | SER | 0 | 0.002 | -0.015 | 15.476 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | C | 20 | LYS | 1 | 0.821 | 0.909 | 18.103 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | C | 21 | GLU | -1 | -0.884 | -0.949 | 19.513 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | C | 22 | ASN | 0 | -0.125 | -0.059 | 20.117 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 23 | ILE | 0 | -0.040 | -0.014 | 16.952 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 24 | GLU | -1 | -0.738 | -0.851 | 20.742 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 25 | PRO | 0 | 0.002 | -0.009 | 22.058 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 26 | ARG | 1 | 0.759 | 0.874 | 18.780 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 27 | LYS | 1 | 0.887 | 0.909 | 21.988 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 28 | ALA | 0 | -0.038 | -0.013 | 19.475 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 29 | GLY | 0 | -0.013 | 0.009 | 17.471 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 30 | HIS | 0 | -0.011 | -0.024 | 15.176 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 31 | SER | 0 | -0.018 | 0.000 | 10.065 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 32 | ALA | 0 | 0.068 | 0.028 | 8.425 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 33 | SER | 0 | 0.026 | 0.006 | 6.352 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 34 | ALA | 0 | 0.000 | 0.017 | 7.871 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 35 | LEU | 0 | 0.050 | 0.033 | 11.563 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 36 | ALA | 0 | 0.017 | 0.023 | 8.196 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 37 | LYS | 1 | 0.794 | 0.892 | 10.081 | -0.510 | -0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | C | 38 | SER | 0 | -0.022 | -0.034 | 12.084 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 39 | SER | 0 | -0.003 | 0.004 | 12.466 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 40 | SER | 0 | -0.085 | -0.040 | 11.792 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 41 | ARG | 1 | 0.749 | 0.880 | 14.116 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 42 | ASN | 0 | 0.015 | 0.007 | 17.373 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 43 | HIS | 0 | 0.005 | -0.005 | 19.834 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 44 | THR | 0 | -0.002 | -0.003 | 21.814 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 45 | GLU | -1 | -0.875 | -0.949 | 23.975 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 46 | LYS | 1 | 0.944 | 0.973 | 20.371 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | C | 47 | GLU | -1 | -0.797 | -0.875 | 17.616 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 48 | VAL | 0 | 0.036 | 0.017 | 21.127 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | C | 49 | ALA | 0 | -0.017 | -0.012 | 23.945 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 50 | GLY | 0 | -0.009 | -0.007 | 20.471 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 51 | LEU | 0 | 0.009 | 0.006 | 18.267 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 52 | GLN | 0 | 0.042 | 0.019 | 21.121 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | C | 53 | LYS | 1 | 0.930 | 0.955 | 22.611 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 54 | GLU | -1 | -0.833 | -0.894 | 16.799 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 55 | ARG | 1 | 0.847 | 0.925 | 20.666 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | C | 56 | MET | 0 | -0.008 | -0.007 | 23.433 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 57 | GLY | 0 | -0.026 | -0.005 | 22.218 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 58 | HIS | 0 | 0.009 | 0.016 | 18.396 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 59 | GLU | -1 | -0.735 | -0.808 | 23.513 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 60 | ARG | 1 | 0.961 | 0.982 | 25.149 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 61 | LYS | 1 | 0.839 | 0.921 | 19.766 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 62 | ILE | 0 | 0.025 | 0.010 | 25.933 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 63 | GLU | -1 | -0.931 | -0.967 | 28.503 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 64 | THR | 0 | -0.019 | -0.014 | 28.310 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 65 | SER | 0 | -0.041 | -0.017 | 28.049 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 66 | GLU | -1 | -0.933 | -0.974 | 29.222 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 67 | SER | 0 | -0.092 | -0.048 | 30.228 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 68 | LEU | 0 | -0.057 | -0.021 | 25.494 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 69 | ASP | -1 | -0.890 | -0.944 | 27.996 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 70 | ASP | -1 | -0.777 | -0.852 | 24.493 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 71 | PRO | 0 | 0.029 | 0.023 | 25.920 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 72 | LEU | 0 | -0.039 | -0.027 | 25.442 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 73 | GLN | 0 | -0.033 | -0.029 | 19.001 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 74 | VAL | 0 | 0.032 | 0.019 | 21.778 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 75 | TRP | 0 | -0.011 | -0.022 | 22.968 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 76 | ILE | 0 | -0.023 | -0.010 | 19.321 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 77 | ASP | -1 | -0.881 | -0.924 | 18.193 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 78 | TYR | 0 | -0.064 | -0.045 | 18.556 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 79 | ILE | 0 | 0.030 | 0.008 | 21.212 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 80 | LYS | 1 | 0.854 | 0.904 | 12.273 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 81 | TRP | 0 | -0.021 | -0.030 | 16.577 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | C | 82 | THR | 0 | -0.005 | -0.012 | 17.704 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 83 | LEU | 0 | -0.018 | -0.012 | 18.768 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | C | 84 | ASP | -1 | -0.821 | -0.895 | 14.024 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 85 | ASN | 0 | -0.018 | -0.014 | 15.684 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 86 | PHE | 0 | 0.044 | 0.029 | 17.249 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 87 | PRO | 0 | 0.027 | 0.037 | 17.346 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 88 | GLN | 0 | 0.094 | 0.036 | 19.347 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 89 | GLY | 0 | 0.013 | 0.022 | 22.652 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 90 | GLU | -1 | -0.869 | -0.912 | 24.459 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 91 | THR | 0 | 0.018 | 0.001 | 26.009 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 92 | LYS | 1 | 0.946 | 0.967 | 28.414 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 93 | THR | 0 | 0.012 | 0.003 | 25.985 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 94 | SER | 0 | -0.019 | -0.007 | 23.866 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 95 | GLY | 0 | 0.043 | 0.020 | 25.174 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 96 | LEU | 0 | 0.035 | 0.019 | 23.496 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 97 | VAL | 0 | 0.035 | 0.007 | 26.545 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 98 | THR | 0 | 0.009 | 0.008 | 30.043 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 99 | LEU | 0 | -0.046 | -0.014 | 23.994 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 100 | LEU | 0 | -0.003 | -0.006 | 25.673 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 101 | GLU | -1 | -0.766 | -0.826 | 28.839 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 102 | ARG | 1 | 0.765 | 0.855 | 29.403 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 103 | CYS | 0 | -0.001 | 0.023 | 27.975 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 104 | THR | 0 | -0.001 | -0.023 | 30.032 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 105 | ARG | 1 | 0.831 | 0.898 | 32.403 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 106 | GLU | -1 | -0.881 | -0.930 | 31.407 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 107 | PHE | 0 | 0.022 | -0.004 | 28.890 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 108 | VAL | 0 | 0.012 | 0.030 | 34.384 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 109 | ARG | 1 | 0.946 | 0.952 | 37.222 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 110 | ASN | 0 | 0.011 | 0.022 | 33.314 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 111 | PRO | 0 | 0.015 | -0.012 | 36.014 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 112 | LEU | 0 | -0.015 | 0.008 | 30.431 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 113 | TYR | 0 | -0.020 | -0.045 | 27.891 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 114 | LYS | 1 | 0.827 | 0.935 | 31.982 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 115 | ASP | -1 | -0.800 | -0.913 | 32.776 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 116 | ASP | -1 | -0.788 | -0.865 | 26.518 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 117 | VAL | 0 | -0.017 | -0.027 | 24.706 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 118 | ARG | 1 | 0.717 | 0.814 | 22.383 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | C | 119 | TYR | 0 | 0.026 | 0.006 | 25.071 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | C | 120 | LEU | 0 | 0.001 | 0.004 | 28.347 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | C | 121 | ARG | 1 | 0.912 | 0.954 | 21.329 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | C | 122 | ILE | 0 | 0.062 | 0.031 | 24.263 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | C | 123 | TRP | 0 | 0.055 | 0.011 | 27.154 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | C | 124 | MET | 0 | -0.092 | -0.040 | 28.466 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | C | 125 | GLN | 0 | -0.036 | -0.012 | 23.184 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | C | 126 | TYR | 0 | -0.001 | -0.025 | 27.813 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | C | 127 | VAL | 0 | 0.015 | 0.000 | 30.909 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | C | 128 | ASN | 0 | -0.123 | -0.066 | 28.904 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | C | 129 | TYR | 0 | -0.077 | -0.041 | 26.718 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 130 | ILE | 0 | -0.008 | 0.002 | 33.446 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 131 | ASP | -1 | -0.890 | -0.936 | 37.026 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 132 | GLU | -1 | -0.967 | -0.985 | 40.209 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 133 | PRO | 0 | -0.019 | -0.017 | 37.315 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 134 | VAL | 0 | -0.012 | -0.004 | 39.095 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 135 | GLU | -1 | -0.833 | -0.905 | 41.998 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 136 | LEU | 0 | -0.021 | 0.006 | 34.893 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 137 | PHE | 0 | 0.013 | -0.019 | 34.798 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | C | 138 | SER | 0 | 0.006 | -0.012 | 39.087 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | C | 139 | PHE | 0 | 0.006 | 0.008 | 38.460 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | C | 140 | LEU | 0 | 0.002 | -0.006 | 34.757 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | C | 141 | ALA | 0 | -0.028 | -0.010 | 38.679 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | C | 142 | HIS | 0 | -0.014 | 0.002 | 41.307 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | C | 143 | HIS | 0 | -0.066 | -0.038 | 39.840 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | C | 144 | HIS | 0 | -0.046 | -0.020 | 40.090 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | C | 145 | ILE | 0 | -0.006 | 0.011 | 34.140 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | C | 146 | GLY | 0 | 0.010 | -0.001 | 33.571 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | C | 147 | GLN | 0 | -0.001 | 0.006 | 34.332 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | C | 148 | GLU | -1 | -0.734 | -0.820 | 35.230 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | C | 149 | SER | 0 | -0.001 | 0.001 | 30.489 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | C | 150 | SER | 0 | -0.050 | -0.070 | 31.190 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | C | 151 | ILE | 0 | 0.011 | -0.007 | 26.776 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | C | 152 | PHE | 0 | 0.042 | 0.046 | 31.202 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | C | 153 | TYR | 0 | -0.011 | -0.036 | 34.143 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | C | 154 | GLU | -1 | -0.779 | -0.841 | 30.848 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | C | 155 | GLU | -1 | -0.783 | -0.872 | 29.640 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | C | 156 | TYR | 0 | 0.003 | 0.011 | 33.952 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | C | 157 | ALA | 0 | -0.017 | -0.015 | 37.515 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | C | 158 | ASN | 0 | -0.036 | -0.031 | 32.498 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | C | 159 | TYR | 0 | 0.043 | 0.040 | 36.629 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | C | 160 | PHE | 0 | 0.017 | 0.004 | 38.460 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | C | 161 | GLU | -1 | -0.786 | -0.855 | 39.199 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | C | 162 | SER | 0 | -0.069 | -0.039 | 37.983 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | C | 163 | ARG | 1 | 0.909 | 0.948 | 40.027 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | C | 164 | GLY | 0 | 0.040 | 0.024 | 43.256 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | C | 165 | LEU | 0 | -0.044 | -0.019 | 44.658 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | C | 166 | PHE | 0 | 0.075 | 0.022 | 42.542 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | C | 167 | GLN | 0 | 0.047 | 0.036 | 45.250 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | C | 168 | LYS | 1 | 0.845 | 0.913 | 45.403 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | C | 169 | ALA | 0 | 0.037 | 0.021 | 41.210 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | C | 170 | ASP | -1 | -0.760 | -0.866 | 42.195 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | C | 171 | GLU | -1 | -0.862 | -0.915 | 44.308 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | C | 172 | VAL | 0 | -0.029 | 0.006 | 39.429 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | C | 173 | TYR | 0 | 0.051 | 0.014 | 36.521 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | C | 174 | GLN | 0 | 0.029 | 0.004 | 41.213 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | C | 175 | LYS | 1 | 0.830 | 0.931 | 41.372 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | C | 176 | GLY | 0 | 0.056 | 0.019 | 39.270 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | C | 177 | LYS | 1 | 0.859 | 0.920 | 39.869 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | C | 178 | ARG | 1 | 0.849 | 0.912 | 41.782 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | C | 179 | MET | 0 | -0.047 | -0.012 | 39.932 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | C | 180 | LYS | 1 | 0.899 | 0.964 | 38.635 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | C | 181 | ALA | 0 | 0.019 | 0.019 | 35.606 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | C | 182 | LYS | 1 | 0.778 | 0.867 | 32.222 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | C | 183 | PRO | 0 | 0.013 | -0.004 | 27.956 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | C | 184 | PHE | 0 | 0.071 | 0.012 | 31.189 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | C | 185 | LEU | 0 | 0.046 | 0.029 | 29.518 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | C | 186 | ARG | 1 | 0.812 | 0.877 | 25.879 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | C | 187 | PHE | 0 | 0.019 | 0.020 | 31.458 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | C | 188 | GLN | 0 | -0.009 | -0.002 | 34.592 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | C | 189 | GLN | 0 | 0.023 | 0.018 | 32.291 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | C | 190 | LYS | 1 | 0.877 | 0.941 | 30.350 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | C | 191 | TYR | 0 | -0.002 | -0.006 | 35.008 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | C | 192 | GLN | 0 | -0.015 | -0.003 | 37.826 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | C | 193 | GLN | 0 | 0.004 | -0.003 | 32.117 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | C | 194 | PHE | 0 | -0.025 | -0.004 | 37.578 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | C | 195 | THR | 0 | -0.010 | -0.026 | 39.569 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | C | 196 | HIS | 0 | -0.096 | -0.046 | 40.144 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | C | 197 | ARG | 1 | 0.874 | 0.893 | 35.895 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | C | 198 | TRP | 0 | -0.069 | -0.036 | 41.785 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | C | 199 | LEU | 0 | -0.033 | -0.021 | 44.888 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | C | 200 | GLU | -1 | -0.881 | -0.932 | 41.166 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | C | 201 | PHE | 0 | -0.039 | -0.029 | 40.354 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | C | 202 | ALA | 0 | -0.042 | -0.007 | 46.064 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | C | 203 | PRO | 0 | 0.078 | 0.059 | 48.694 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | C | 204 | GLN | 0 | -0.005 | -0.004 | 50.618 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | C | 205 | SER | 0 | -0.071 | -0.050 | 50.009 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | C | 206 | PHE | 0 | -0.023 | -0.014 | 46.522 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | C | 207 | SER | 0 | -0.012 | -0.019 | 50.997 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | C | 208 | SER | 0 | -0.031 | -0.002 | 49.861 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | C | 209 | ASN | 0 | -0.018 | -0.031 | 51.900 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | C | 210 | THR | 0 | 0.063 | 0.031 | 51.738 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | C | 211 | ASN | 0 | -0.061 | -0.029 | 53.215 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | C | 212 | SER | 0 | 0.008 | 0.023 | 55.951 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | C | 213 | VAL | 0 | 0.011 | -0.006 | 56.891 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | C | 214 | ASN | 0 | 0.005 | 0.005 | 59.617 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | C | 215 | PRO | 0 | -0.016 | -0.023 | 62.208 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | C | 216 | LEU | 0 | -0.019 | -0.014 | 64.959 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | C | 217 | GLN | 0 | 0.017 | 0.034 | 63.769 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | C | 218 | THR | 0 | 0.011 | -0.007 | 68.724 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | C | 219 | THR | 0 | -0.041 | -0.014 | 66.996 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | C | 220 | PHE | 0 | -0.017 | -0.015 | 70.009 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | C | 221 | GLU | -1 | -0.887 | -0.939 | 73.464 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | C | 222 | SER | 0 | -0.054 | -0.026 | 77.237 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | C | 223 | THR | 0 | -0.019 | 0.004 | 80.226 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |