FMODB ID: MN6NZ
Calculation Name: 1ZS3-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1ZS3
Chain ID: A
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 171 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1784852.28623 |
---|---|
FMO2-HF: Nuclear repulsion | 1716575.86561 |
FMO2-HF: Total energy | -68276.42062 |
FMO2-MP2: Total energy | -68477.755428 |
3D Structure
Ligand structure
Ligand Interaction
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:3:THR)
Summations of interaction energy for
fragment #1(A:3:THR)
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. |
-3.21 | 0.873 | 7.141 | -4.552 | -6.672 | -0.006 |
Interaction energy analysis for fragmet #1(A:3:THR)
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 | 5 | LEU | 0 | 0.104 | 0.076 | 3.912 | -2.838 | 0.070 | -0.002 | -1.501 | -1.405 | 0.002 |
4 | A | 6 | MET | 0 | 0.005 | -0.005 | 1.918 | -1.396 | -1.140 | 5.940 | -2.324 | -3.872 | -0.004 |
5 | A | 7 | ILE | 0 | -0.045 | -0.042 | 2.430 | -0.009 | 0.840 | 1.204 | -0.724 | -1.329 | -0.004 |
6 | A | 8 | ASP | -1 | -0.860 | -0.924 | 5.392 | 0.052 | 0.122 | -0.001 | -0.003 | -0.066 | 0.000 |
7 | A | 9 | GLU | -1 | -0.950 | -0.947 | 7.880 | -0.905 | -0.905 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | LYS | 1 | 0.932 | 0.951 | 7.151 | 1.135 | 1.135 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | TYR | 0 | 0.060 | 0.043 | 9.683 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | ALA | 0 | 0.016 | 0.009 | 11.520 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | LYS | 1 | 0.870 | 0.919 | 11.845 | 0.793 | 0.793 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | GLU | -1 | -0.949 | -0.965 | 13.811 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | LEU | 0 | 0.014 | -0.011 | 15.423 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | ASP | -1 | -0.951 | -0.950 | 17.621 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | LYS | 1 | 0.902 | 0.931 | 18.865 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | ALA | 0 | -0.032 | -0.014 | 19.788 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | GLU | -1 | -0.904 | -0.945 | 21.480 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | ILE | 0 | 0.018 | 0.012 | 22.660 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | ASP | -1 | -0.806 | -0.904 | 23.737 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | HIS | 0 | -0.054 | -0.043 | 24.172 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | HIS | 0 | -0.082 | -0.035 | 27.561 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | LYS | 1 | 0.804 | 0.904 | 26.728 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | PRO | 0 | -0.048 | -0.019 | 30.194 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | THR | 0 | 0.035 | 0.034 | 25.983 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | ALA | 0 | -0.014 | -0.023 | 29.172 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | GLY | 0 | 0.060 | 0.018 | 25.213 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | ALA | 0 | -0.004 | 0.021 | 25.361 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | MET | 0 | -0.045 | -0.031 | 26.383 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | LEU | 0 | 0.030 | -0.005 | 27.370 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | GLY | 0 | 0.068 | 0.053 | 25.212 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | HIS | 1 | 0.812 | 0.894 | 25.894 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | VAL | 0 | -0.050 | -0.001 | 29.015 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | LEU | 0 | 0.077 | 0.025 | 24.283 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | SER | 0 | -0.025 | -0.013 | 25.708 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | ASN | 0 | -0.019 | -0.029 | 27.349 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | LEU | 0 | -0.013 | 0.022 | 29.231 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | PHE | 0 | 0.030 | 0.016 | 25.311 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | ILE | 0 | 0.002 | -0.003 | 27.810 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | GLH | 0 | -0.016 | -0.034 | 30.784 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | ASN | 0 | 0.048 | 0.018 | 29.353 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | ILE | 0 | -0.007 | 0.026 | 28.682 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | ARG | 1 | 0.882 | 0.925 | 32.641 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | LEU | 0 | -0.025 | -0.002 | 35.740 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | THR | 0 | -0.007 | -0.019 | 33.396 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | GLN | 0 | -0.109 | -0.057 | 36.002 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | ALA | 0 | 0.016 | -0.004 | 37.725 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | GLY | 0 | 0.017 | 0.021 | 39.576 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | ILE | 0 | -0.070 | -0.024 | 36.584 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | TYR | 0 | 0.010 | 0.005 | 38.906 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | ALA | 0 | 0.005 | 0.029 | 43.509 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | LYS | 1 | 0.836 | 0.899 | 46.012 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | SER | 0 | 0.000 | 0.006 | 49.307 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | PRO | 0 | 0.059 | 0.019 | 47.843 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | VAL | 0 | 0.013 | 0.011 | 47.498 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | LYS | 1 | 0.891 | 0.941 | 47.183 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | CYS | 0 | -0.043 | -0.008 | 43.974 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | GLU | -1 | -0.973 | -0.980 | 42.684 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | TYR | 0 | 0.052 | 0.022 | 42.603 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | LEU | 0 | -0.015 | -0.015 | 41.050 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ARG | 1 | 0.869 | 0.909 | 38.351 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | GLU | -1 | -0.949 | -0.958 | 37.669 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | ILE | 0 | -0.009 | -0.011 | 37.927 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | ALA | 0 | -0.003 | 0.002 | 34.589 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | GLN | 0 | -0.044 | -0.032 | 33.483 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | ARG | 1 | 0.887 | 0.934 | 33.333 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | GLU | -1 | -0.814 | -0.909 | 32.374 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | VAL | 0 | -0.033 | -0.030 | 27.735 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | GLU | -1 | -0.834 | -0.894 | 28.801 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | TYR | 0 | -0.008 | -0.009 | 30.332 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | PHE | 0 | -0.025 | 0.003 | 22.694 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | PHE | 0 | 0.007 | -0.003 | 22.397 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | LYS | 1 | 0.852 | 0.941 | 26.095 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | ILE | 0 | -0.002 | -0.024 | 27.468 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | SER | 0 | -0.023 | -0.013 | 22.464 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | ASP | -1 | -0.901 | -0.949 | 23.256 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | LEU | 0 | -0.035 | -0.016 | 24.488 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | LEU | 0 | -0.032 | -0.027 | 23.412 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | LEU | 0 | -0.028 | -0.018 | 18.111 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | ASP | -1 | -0.939 | -0.944 | 21.424 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | GLU | -1 | -0.964 | -1.000 | 24.111 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | ASN | 0 | -0.121 | -0.054 | 18.676 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | GLU | -1 | -0.876 | -0.935 | 21.020 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | ILE | 0 | -0.032 | -0.023 | 15.417 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | VAL | 0 | 0.004 | 0.001 | 18.532 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | PRO | 0 | -0.048 | -0.015 | 18.759 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | SER | 0 | -0.026 | -0.018 | 16.891 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | THR | 0 | 0.006 | -0.002 | 16.511 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | THR | 0 | 0.037 | -0.004 | 19.655 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | GLU | -1 | -0.918 | -0.952 | 18.353 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | GLU | -1 | -0.824 | -0.902 | 18.245 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | PHE | 0 | -0.047 | -0.026 | 21.903 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | LEU | 0 | 0.033 | 0.004 | 24.889 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | LYS | 1 | 0.892 | 0.973 | 21.809 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | TYR | 0 | -0.001 | -0.011 | 21.000 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | HIS | 0 | 0.068 | 0.056 | 27.225 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | LYS | 1 | 0.821 | 0.906 | 29.825 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | PHE | 0 | -0.025 | -0.029 | 33.429 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | ILE | 0 | 0.019 | 0.046 | 34.349 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | THR | 0 | -0.004 | -0.019 | 34.679 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | GLU | -1 | -0.913 | -0.947 | 31.526 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | ASP | -1 | -0.741 | -0.875 | 36.116 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | PRO | 0 | -0.011 | -0.005 | 36.356 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | LYS | 1 | 0.821 | 0.877 | 38.829 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | ALA | 0 | 0.057 | 0.031 | 40.790 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | LYS | 1 | 0.847 | 0.938 | 38.474 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | TYR | 0 | -0.052 | -0.038 | 43.160 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | TRP | 0 | -0.007 | 0.015 | 42.535 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | THR | 0 | 0.015 | 0.016 | 47.457 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | ASP | -1 | -0.774 | -0.896 | 48.178 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | GLU | -1 | -0.843 | -0.947 | 48.618 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | ASP | -1 | -0.869 | -0.936 | 48.195 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | LEU | 0 | -0.071 | -0.040 | 42.780 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | LEU | 0 | -0.006 | 0.016 | 44.414 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | GLU | -1 | -0.766 | -0.872 | 45.716 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | SER | 0 | -0.061 | -0.038 | 42.816 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | PHE | 0 | 0.010 | -0.008 | 38.470 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | ILE | 0 | -0.010 | 0.016 | 42.088 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | VAL | 0 | 0.022 | 0.007 | 42.644 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | ASP | -1 | -0.756 | -0.850 | 38.519 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | PHE | 0 | 0.001 | -0.007 | 37.268 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | GLN | 0 | -0.033 | -0.016 | 40.239 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | ALA | 0 | -0.031 | -0.008 | 38.837 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | GLN | 0 | -0.051 | -0.038 | 35.123 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | ASN | 0 | 0.048 | 0.015 | 36.443 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | MET | 0 | -0.021 | 0.007 | 38.542 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | PHE | 0 | -0.012 | -0.021 | 33.129 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | ILE | 0 | 0.047 | 0.047 | 34.427 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | THR | 0 | 0.004 | -0.016 | 35.666 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | ARG | 1 | 0.840 | 0.911 | 35.729 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | ALA | 0 | 0.075 | 0.037 | 32.116 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | ILE | 0 | 0.015 | 0.025 | 33.760 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | LYS | 1 | 0.924 | 0.961 | 36.312 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | LEU | 0 | -0.044 | -0.018 | 32.202 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | ALA | 0 | 0.069 | 0.038 | 32.436 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | ASN | 0 | -0.054 | -0.038 | 33.392 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | LYS | 1 | 0.877 | 0.951 | 35.564 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | GLU | -1 | -0.830 | -0.918 | 29.364 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | GLU | -1 | -0.957 | -0.969 | 32.175 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | LYS | 1 | 0.842 | 0.942 | 26.321 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | PHE | 0 | 0.005 | -0.017 | 31.765 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | ALA | 0 | 0.011 | 0.010 | 31.301 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | LEU | 0 | 0.065 | 0.030 | 28.082 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | ALA | 0 | -0.010 | -0.006 | 31.412 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | ALA | 0 | -0.022 | -0.013 | 34.690 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | GLY | 0 | 0.043 | 0.024 | 33.043 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | VAL | 0 | -0.011 | -0.015 | 31.951 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | VAL | 0 | -0.029 | -0.017 | 34.560 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | GLU | -1 | -0.861 | -0.911 | 36.393 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | LEU | 0 | 0.023 | 0.018 | 32.921 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | TYR | 0 | -0.025 | -0.012 | 36.785 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | GLY | 0 | -0.004 | -0.005 | 39.303 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | TYR | 0 | 0.030 | 0.011 | 37.498 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | ASN | 0 | 0.047 | 0.011 | 36.727 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | LEU | 0 | -0.040 | -0.026 | 40.703 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | GLN | 0 | -0.067 | -0.011 | 43.905 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | VAL | 0 | 0.051 | 0.019 | 40.822 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | ILE | 0 | -0.014 | -0.003 | 42.787 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | ARG | 1 | 0.932 | 0.966 | 45.772 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | ASN | 0 | -0.033 | -0.013 | 46.680 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | LEU | 0 | 0.020 | 0.007 | 43.376 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | ALA | 0 | -0.006 | 0.000 | 48.083 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | GLY | 0 | 0.022 | 0.010 | 50.767 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | ASP | -1 | -0.921 | -0.963 | 50.345 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | LEU | 0 | -0.050 | -0.015 | 49.648 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | GLY | 0 | -0.057 | -0.023 | 53.572 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | LYS | 1 | 0.795 | 0.895 | 52.579 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | SER | 0 | 0.006 | 0.007 | 54.633 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | VAL | 0 | 0.032 | -0.003 | 49.581 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | ALA | 0 | -0.058 | 0.012 | 52.260 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | ASP | -1 | -0.876 | -0.927 | 54.284 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | PHE | 0 | -0.074 | -0.081 | 49.391 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |