FMODB ID: GN9M1
Calculation Name: 4MQD-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4MQD
Chain ID: A
UniProt ID: P12669
Base Structure: X-ray
Registration Date: 2023-06-20
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 | 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 | 133 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1219863.265608 |
---|---|
FMO2-HF: Nuclear repulsion | 1166752.858479 |
FMO2-HF: Total energy | -53110.40713 |
FMO2-MP2: Total energy | -53264.604868 |
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:0:ALA)
Summations of interaction energy for
fragment #1(A:0:ALA)
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. |
-0.826 | 2.153 | 0.237 | -1.309 | -1.908 | 0.001 |
Interaction energy analysis for fragmet #1(A:0:ALA)
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 | 2 | ILE | 0 | 0.019 | 0.024 | 3.222 | -0.613 | 1.609 | 0.038 | -1.014 | -1.247 | 0.003 |
4 | A | 3 | LYS | 1 | 0.769 | 0.879 | 5.150 | 1.061 | 1.101 | -0.001 | -0.006 | -0.033 | 0.000 |
5 | A | 4 | SER | 0 | 0.044 | 0.016 | 8.805 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | TRP | 0 | -0.012 | -0.004 | 10.948 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | LYS | 1 | 0.931 | 0.968 | 15.492 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | PRO | 0 | 0.025 | 0.010 | 18.908 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | GLN | 0 | -0.010 | -0.001 | 20.664 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | GLU | -1 | -0.805 | -0.871 | 22.718 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | LEU | 0 | -0.014 | -0.010 | 24.145 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | SER | 0 | -0.032 | -0.023 | 26.966 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | ILE | 0 | -0.010 | 0.010 | 26.015 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | SER | 0 | -0.020 | -0.021 | 29.937 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | TYR | 0 | -0.025 | -0.027 | 31.621 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | HIS | 0 | 0.046 | 0.024 | 31.324 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | GLN | 0 | 0.036 | 0.043 | 27.743 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | PHE | 0 | -0.030 | 0.000 | 20.504 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | THR | 0 | -0.010 | -0.013 | 23.641 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | VAL | 0 | -0.002 | -0.002 | 17.173 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | PHE | 0 | -0.023 | -0.010 | 20.616 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | GLN | 0 | 0.060 | 0.028 | 18.744 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | LYS | 1 | 0.857 | 0.941 | 20.336 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | ASP | -1 | -0.881 | -0.939 | 22.134 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | SER | 0 | -0.028 | -0.021 | 24.204 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | THR | 0 | -0.013 | -0.027 | 26.649 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | PRO | 0 | -0.004 | 0.020 | 26.056 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | PRO | 0 | -0.003 | 0.000 | 28.261 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | VAL | 0 | -0.007 | -0.013 | 29.675 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | MET | 0 | -0.043 | -0.012 | 26.127 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | ASP | -1 | -0.901 | -0.957 | 30.947 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | TRP | 0 | -0.077 | -0.035 | 26.249 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | THR | 0 | 0.030 | 0.009 | 32.871 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | ASP | -1 | -0.868 | -0.948 | 33.174 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | GLU | -1 | -0.866 | -0.908 | 31.137 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | ALA | 0 | 0.020 | 0.008 | 29.156 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | ILE | 0 | -0.029 | -0.016 | 28.417 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | GLU | -1 | -0.862 | -0.923 | 28.942 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | LYS | 1 | 0.785 | 0.887 | 25.612 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | GLY | 0 | 0.030 | 0.022 | 24.479 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | TYR | 0 | -0.081 | -0.063 | 22.690 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | ALA | 0 | 0.044 | 0.032 | 24.700 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | ALA | 0 | -0.011 | -0.012 | 23.080 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | ALA | 0 | -0.002 | -0.004 | 24.990 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | ASP | -1 | -0.885 | -0.927 | 25.439 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | GLY | 0 | -0.015 | -0.002 | 21.813 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | ALA | 0 | -0.038 | -0.030 | 21.502 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | ILE | 0 | 0.018 | 0.006 | 18.169 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | SER | 0 | 0.011 | 0.012 | 22.075 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | PHE | 0 | -0.005 | -0.014 | 18.106 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | GLU | -1 | -0.872 | -0.940 | 23.889 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | ALA | 0 | -0.041 | -0.031 | 25.365 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | GLN | 0 | 0.010 | -0.008 | 27.622 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | ARG | 1 | 0.828 | 0.886 | 30.079 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | ASN | 0 | 0.001 | 0.015 | 31.170 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | THR | 0 | 0.023 | 0.006 | 30.250 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | LYS | 1 | 0.836 | 0.909 | 30.197 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | ALA | 0 | 0.041 | 0.042 | 25.860 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | PHE | 0 | -0.013 | -0.017 | 22.859 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | ILE | 0 | 0.021 | 0.015 | 18.815 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | LEU | 0 | -0.010 | -0.018 | 16.801 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | PHE | 0 | 0.030 | 0.022 | 12.331 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | ARG | 1 | 0.819 | 0.889 | 10.152 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | LEU | 0 | 0.012 | 0.018 | 6.234 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | ASN | 0 | -0.021 | -0.015 | 2.858 | -0.546 | 0.138 | 0.201 | -0.284 | -0.601 | -0.002 |
66 | A | 65 | SER | 0 | -0.054 | -0.026 | 4.656 | -0.326 | -0.293 | -0.001 | -0.005 | -0.027 | 0.000 |
67 | A | 66 | SER | 0 | 0.006 | -0.007 | 6.105 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | GLU | -1 | -0.877 | -0.914 | 7.880 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | THR | 0 | -0.026 | -0.034 | 11.512 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | VAL | 0 | 0.025 | 0.014 | 14.373 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | ASN | 0 | -0.010 | 0.004 | 16.829 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | SER | 0 | -0.015 | -0.013 | 19.801 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | TYR | 0 | -0.019 | -0.010 | 19.411 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | GLU | -1 | -0.852 | -0.913 | 23.138 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | LYS | 1 | 0.827 | 0.906 | 23.921 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | LYS | 1 | 0.898 | 0.963 | 14.901 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | VAL | 0 | -0.001 | 0.018 | 19.114 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | THR | 0 | -0.032 | -0.040 | 14.244 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | VAL | 0 | -0.004 | 0.007 | 16.026 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | PRO | 0 | -0.018 | -0.005 | 15.406 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | PHE | 0 | 0.001 | 0.000 | 14.037 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | HIS | 0 | -0.020 | -0.027 | 14.487 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | VAL | 0 | -0.039 | 0.003 | 13.845 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | THR | 0 | 0.014 | -0.022 | 16.410 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | GLU | -1 | -0.800 | -0.889 | 19.185 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | ASN | 0 | -0.066 | -0.038 | 15.214 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | GLY | 0 | -0.038 | -0.012 | 16.221 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | ILE | 0 | -0.014 | -0.001 | 15.388 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | HIS | 0 | -0.009 | 0.002 | 18.505 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | ILE | 0 | -0.010 | -0.010 | 17.390 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | GLU | -1 | -0.815 | -0.864 | 21.876 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | SER | 0 | 0.051 | -0.004 | 25.625 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | ILE | 0 | 0.019 | 0.014 | 28.529 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | MET | 0 | -0.021 | -0.013 | 32.218 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | SER | 0 | -0.014 | 0.003 | 28.227 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | LYS | 1 | 0.821 | 0.892 | 27.818 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | ARG | 1 | 0.860 | 0.918 | 25.108 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | LEU | 0 | -0.047 | -0.014 | 21.622 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | SER | 0 | 0.011 | -0.022 | 20.600 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | PHE | 0 | -0.031 | -0.017 | 15.249 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | ASP | -1 | -0.818 | -0.897 | 14.595 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | LEU | 0 | 0.035 | 0.019 | 10.352 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | PRO | 0 | 0.054 | 0.020 | 9.711 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | LYS | 1 | 0.826 | 0.916 | 12.636 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | GLY | 0 | -0.003 | 0.006 | 12.161 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | ASP | -1 | -0.872 | -0.909 | 12.136 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 106 | TYR | 0 | -0.034 | -0.043 | 8.327 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 107 | GLN | 0 | -0.020 | -0.018 | 10.342 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | LEU | 0 | 0.005 | 0.012 | 11.689 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | THR | 0 | -0.029 | -0.001 | 12.562 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | CYS | 0 | -0.038 | -0.007 | 14.410 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | TRP | 0 | 0.022 | -0.001 | 12.162 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | THR | 0 | 0.009 | 0.004 | 19.155 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | VAL | 0 | 0.012 | -0.005 | 20.516 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | PRO | 0 | 0.037 | 0.017 | 23.662 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | ALA | 0 | -0.003 | -0.005 | 26.993 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | GLU | -1 | -0.983 | -0.984 | 29.081 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | MET | 0 | -0.056 | -0.023 | 25.496 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | SER | 0 | -0.032 | -0.015 | 24.097 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | ASP | -1 | -0.904 | -0.951 | 22.231 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | LEU | 0 | -0.059 | -0.038 | 21.819 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | HIS | 0 | -0.055 | -0.023 | 25.903 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | ALA | 0 | 0.021 | 0.007 | 27.623 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | ASP | -1 | -0.788 | -0.873 | 26.693 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | THR | 0 | -0.037 | -0.016 | 20.996 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | TYR | 0 | 0.050 | 0.022 | 20.921 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | ILE | 0 | 0.006 | 0.009 | 14.854 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | ILE | 0 | -0.006 | -0.020 | 14.263 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | ASP | -1 | -0.809 | -0.914 | 8.210 | -0.591 | -0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | ALA | 0 | 0.003 | 0.006 | 9.961 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | VAL | 0 | 0.039 | 0.018 | 6.173 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | SER | 0 | 0.008 | -0.005 | 4.894 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | VAL | 0 | -0.060 | -0.024 | 6.568 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |