![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: GNRY1
Calculation Name: 2APL-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2APL
Chain ID: A
UniProt ID: Q7MW33
Base Structure: X-ray
Registration Date: 2023-03-13
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 | 149 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1339892.641593 |
---|---|
FMO2-HF: Nuclear repulsion | 1280666.475608 |
FMO2-HF: Total energy | -59226.165985 |
FMO2-MP2: Total energy | -59400.899697 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F018917/ligand_interaction/ligand_F018917.png)
Ligand Interaction
![ligand interaction](./Kdata/F018917/ligand_interaction/ligand_interaction_F018917.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:LYS)
Summations of interaction energy for
fragment #1(A:2:LYS)
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. |
-252.753 | -251.988 | 32.993 | -18.343 | -15.414 | -0.176 |
Interaction energy analysis for fragmet #1(A:2:LYS)
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 | THR | 0 | 0.035 | -0.002 | 2.844 | -0.761 | 1.740 | 0.167 | -1.134 | -1.534 | 0.001 |
4 | A | 5 | GLU | -1 | -0.723 | -0.840 | 1.686 | -155.897 | -158.080 | 32.823 | -17.131 | -13.509 | -0.177 |
5 | A | 6 | LYS | 1 | 1.004 | 1.021 | 3.827 | 32.351 | 32.754 | 0.004 | -0.074 | -0.332 | 0.000 |
6 | A | 7 | LYS | 1 | 0.885 | 0.947 | 5.747 | 27.802 | 27.802 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | GLH | 0 | -0.050 | -0.062 | 6.829 | 3.359 | 3.359 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | LEU | 0 | 0.060 | 0.051 | 7.511 | 2.075 | 2.075 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | SER | 0 | -0.072 | -0.054 | 9.244 | 2.901 | 2.901 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | HIS | 0 | -0.088 | -0.032 | 11.313 | 1.939 | 1.939 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | PHE | 0 | 0.019 | 0.000 | 10.281 | 1.321 | 1.321 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | ARG | 1 | 0.863 | 0.913 | 13.360 | 19.574 | 19.574 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | LEU | 0 | 0.006 | 0.012 | 15.261 | 1.142 | 1.142 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | LYS | 1 | 0.907 | 0.963 | 16.325 | 17.961 | 17.961 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | LEU | 0 | 0.027 | 0.026 | 18.118 | 0.871 | 0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | GLU | -1 | -0.840 | -0.922 | 18.923 | -15.545 | -15.545 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | THR | 0 | -0.063 | -0.046 | 21.251 | 0.821 | 0.821 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | TYR | 0 | -0.003 | 0.000 | 22.756 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | LEU | 0 | 0.034 | -0.001 | 22.352 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | ASN | 0 | -0.039 | -0.029 | 24.606 | 0.706 | 0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | GLU | -1 | -0.962 | -0.967 | 27.219 | -10.830 | -10.830 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | HIS | 1 | 0.821 | 0.895 | 27.514 | 11.058 | 11.058 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | PHE | 0 | -0.010 | 0.015 | 27.614 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | PRO | 0 | 0.074 | 0.055 | 28.631 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | GLU | -1 | -0.841 | -0.917 | 29.818 | -10.266 | -10.266 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | MET | 0 | -0.073 | -0.040 | 26.299 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | SER | 0 | -0.042 | -0.020 | 25.132 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | GLY | 0 | 0.036 | 0.024 | 24.563 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | ASN | 0 | -0.054 | -0.026 | 23.499 | -0.580 | -0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | ASN | 0 | 0.088 | 0.030 | 18.150 | -0.932 | -0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | PRO | 0 | -0.040 | -0.014 | 19.060 | -0.908 | -0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | PHE | 0 | 0.052 | 0.035 | 19.012 | -0.797 | -0.797 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | ILE | 0 | 0.047 | 0.034 | 17.236 | -0.868 | -0.868 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | THR | 0 | -0.082 | -0.041 | 13.870 | -1.146 | -1.146 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | ALA | 0 | 0.022 | 0.019 | 14.110 | -1.607 | -1.607 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | ARG | 1 | 0.861 | 0.932 | 14.983 | 15.207 | 15.207 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | SER | 0 | -0.036 | -0.055 | 13.105 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | ASP | -1 | -0.937 | -0.974 | 10.465 | -30.552 | -30.552 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | GLU | -1 | -0.883 | -0.934 | 10.504 | -21.039 | -21.039 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | ALA | 0 | 0.015 | 0.009 | 12.663 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | LEU | 0 | -0.030 | -0.020 | 5.666 | -1.279 | -1.279 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | THR | 0 | -0.015 | -0.005 | 8.230 | -3.992 | -3.992 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | ALA | 0 | 0.052 | 0.039 | 9.227 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | TYR | 0 | -0.053 | -0.053 | 6.605 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | CYS | 0 | -0.089 | -0.064 | 5.884 | -3.044 | -3.000 | -0.001 | -0.004 | -0.039 | 0.000 |
46 | A | 47 | ASP | -1 | -0.905 | -0.946 | 7.959 | -28.542 | -28.542 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | ALA | 0 | 0.004 | -0.006 | 10.693 | 1.599 | 1.599 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | VAL | 0 | -0.023 | -0.025 | 8.229 | 1.162 | 1.162 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | ALA | 0 | -0.072 | -0.031 | 9.111 | 1.221 | 1.221 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | GLN | 0 | -0.049 | -0.023 | 11.101 | 2.734 | 2.734 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | GLY | 0 | -0.040 | -0.007 | 14.200 | 1.590 | 1.590 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | PHE | 0 | -0.036 | 0.005 | 14.888 | 1.220 | 1.220 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | SER | 0 | -0.047 | -0.064 | 13.861 | -1.130 | -1.130 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | HIS | 0 | 0.031 | 0.020 | 10.552 | -1.819 | -1.819 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | PRO | 0 | 0.008 | -0.015 | 12.653 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | GLU | -1 | -0.812 | -0.857 | 15.864 | -15.585 | -15.585 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | ALA | 0 | 0.029 | 0.021 | 11.949 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | GLU | -1 | -0.816 | -0.897 | 12.420 | -20.777 | -20.777 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | SER | 0 | -0.005 | 0.026 | 14.219 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | MET | 0 | 0.013 | 0.008 | 15.926 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | ALA | 0 | -0.004 | -0.003 | 13.551 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | SER | 0 | -0.059 | -0.059 | 15.475 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | GLU | -1 | -0.909 | -0.940 | 18.049 | -13.293 | -13.293 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | VAL | 0 | -0.028 | -0.015 | 15.543 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | LEU | 0 | -0.074 | -0.042 | 15.849 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | TYR | 0 | 0.017 | -0.004 | 18.403 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | GLN | 0 | -0.006 | 0.020 | 21.397 | 0.520 | 0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | GLY | 0 | -0.035 | -0.025 | 23.139 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | LEU | 0 | -0.095 | -0.034 | 22.983 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | HIS | 0 | -0.002 | 0.000 | 24.880 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | PHE | 0 | 0.030 | 0.036 | 28.990 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | SER | 0 | 0.018 | -0.004 | 31.489 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | ARG | 1 | 0.873 | 0.919 | 33.050 | 9.794 | 9.794 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | TYR | 0 | -0.005 | -0.002 | 33.559 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | ASP | -1 | -0.725 | -0.863 | 32.639 | -9.630 | -9.630 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | THR | 0 | -0.010 | -0.005 | 35.950 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | LEU | 0 | -0.070 | -0.040 | 38.870 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | VAL | 0 | -0.007 | 0.001 | 37.495 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | SER | 0 | 0.057 | 0.032 | 39.724 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | VAL | 0 | 0.009 | 0.009 | 41.481 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | LEU | 0 | -0.052 | -0.037 | 42.830 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | GLU | -1 | -0.949 | -0.982 | 40.950 | -7.696 | -7.696 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | ARG | 1 | 0.860 | 0.932 | 41.522 | 7.668 | 7.668 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | GLU | -1 | -0.877 | -0.898 | 46.848 | -6.486 | -6.486 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | PHE | 0 | -0.043 | -0.015 | 48.120 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | GLU | -1 | -0.955 | -0.962 | 48.548 | -6.298 | -6.298 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | GLN | 0 | -0.016 | -0.023 | 49.860 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | GLU | -1 | -0.925 | -0.968 | 52.756 | -5.992 | -5.992 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | LEU | 0 | -0.086 | -0.053 | 48.204 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | PRO | 0 | 0.061 | 0.056 | 47.873 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | SER | 0 | 0.001 | 0.007 | 42.772 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | PRO | 0 | -0.069 | -0.053 | 42.073 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | LEU | 0 | -0.074 | -0.040 | 42.716 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | PRO | 0 | 0.091 | 0.058 | 41.947 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | GLU | -1 | -0.821 | -0.923 | 38.164 | -8.018 | -8.018 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | ARG | 1 | 0.896 | 0.939 | 39.001 | 7.168 | 7.168 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | LEU | 0 | 0.030 | 0.011 | 41.377 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | ALA | 0 | 0.032 | 0.041 | 38.994 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | PRO | 0 | 0.028 | 0.005 | 36.537 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | ILE | 0 | -0.077 | -0.039 | 38.198 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | LEU | 0 | 0.030 | 0.010 | 41.436 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | LEU | 0 | 0.035 | 0.034 | 34.970 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | LYS | 1 | 0.878 | 0.937 | 37.833 | 7.936 | 7.936 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | ASN | 0 | 0.005 | 0.019 | 40.538 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | LYS | 1 | 0.895 | 0.933 | 41.711 | 7.620 | 7.620 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | ALA | 0 | 0.063 | 0.037 | 45.372 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | ILE | 0 | 0.073 | 0.050 | 41.887 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | GLN | 0 | -0.039 | -0.037 | 39.188 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | SER | 0 | -0.099 | -0.050 | 41.889 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | VAL | 0 | 0.025 | 0.022 | 44.022 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | PHE | 0 | 0.057 | 0.002 | 38.882 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | ALA | 0 | -0.064 | -0.031 | 39.595 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | LYS | 1 | 0.771 | 0.876 | 40.678 | 6.904 | 6.904 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | TYR | 0 | -0.058 | -0.036 | 39.931 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | ASP | -1 | -0.919 | -0.951 | 34.995 | -9.447 | -9.447 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | LEU | 0 | -0.065 | -0.027 | 34.397 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | THR | 0 | 0.021 | 0.000 | 31.785 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | ASP | -1 | -0.784 | -0.907 | 27.195 | -11.895 | -11.895 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | ASP | -1 | -0.899 | -0.938 | 30.603 | -9.758 | -9.758 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | PHE | 0 | 0.007 | -0.005 | 33.559 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | GLU | -1 | -0.897 | -0.943 | 35.579 | -8.535 | -8.535 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | ALA | 0 | -0.047 | -0.021 | 36.707 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | SER | 0 | -0.043 | -0.044 | 38.362 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | PRO | 0 | -0.036 | -0.020 | 40.073 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | GLU | -1 | -0.861 | -0.910 | 41.044 | -7.592 | -7.592 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | TYR | 0 | -0.063 | -0.031 | 39.208 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | GLU | -1 | -0.857 | -0.936 | 42.031 | -7.278 | -7.278 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | HIS | 0 | -0.049 | -0.024 | 45.569 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | LEU | 0 | 0.025 | 0.024 | 39.964 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | TYR | 0 | -0.043 | -0.059 | 43.106 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | THR | 0 | -0.016 | -0.013 | 45.062 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | GLU | -1 | -0.836 | -0.875 | 46.753 | -6.744 | -6.744 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | LEU | 0 | -0.028 | -0.024 | 41.876 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | THR | 0 | 0.045 | 0.012 | 46.550 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | GLY | 0 | 0.010 | 0.006 | 49.154 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | THR | 0 | -0.044 | -0.035 | 47.933 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | ILE | 0 | -0.013 | -0.009 | 45.477 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | VAL | 0 | 0.021 | 0.020 | 49.971 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | LEU | 0 | 0.014 | 0.022 | 53.248 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | LEU | 0 | -0.057 | -0.012 | 48.256 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | ILE | 0 | -0.003 | -0.003 | 51.384 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | GLU | -1 | -0.929 | -0.958 | 54.402 | -5.482 | -5.482 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | SER | 0 | -0.103 | -0.072 | 55.440 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | ASN | 0 | -0.059 | -0.022 | 56.168 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | HIS | 0 | -0.084 | -0.060 | 52.776 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | LEU | 0 | 0.015 | 0.024 | 48.473 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | PRO | 0 | -0.041 | -0.020 | 46.073 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | THR | 0 | 0.043 | 0.022 | 48.260 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | ILE | 0 | -0.054 | -0.025 | 45.030 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |