FMODB ID: 941L2
Calculation Name: 2PZH-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2PZH
Chain ID: A
UniProt ID: P94842
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 | 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 | 134 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1236588.533028 |
---|---|
FMO2-HF: Nuclear repulsion | 1181708.199793 |
FMO2-HF: Total energy | -54880.333236 |
FMO2-MP2: Total energy | -55040.865809 |
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:-1:THR)
Summations of interaction energy for
fragment #1(A:-1: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. |
2.19 | 3.199 | -0.005 | -0.483 | -0.52 | 0.003 |
Interaction energy analysis for fragmet #1(A:-1: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 | 1 | MET | 0 | 0.022 | 0.039 | 3.888 | 1.232 | 2.186 | -0.004 | -0.481 | -0.469 | 0.003 |
4 | A | 2 | ARG | 1 | 0.941 | 0.969 | 5.576 | 2.549 | 2.549 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 3 | CYS | 0 | -0.018 | -0.008 | 8.983 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 4 | ARG | 1 | 0.875 | 0.950 | 12.698 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 5 | VAL | 0 | -0.007 | 0.013 | 15.438 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 6 | TYR | 0 | 0.023 | -0.002 | 16.839 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 7 | TYR | 0 | 0.073 | 0.011 | 21.380 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 8 | GLU | -1 | -0.914 | -0.945 | 21.086 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 9 | ASP | -1 | -0.813 | -0.901 | 19.460 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 10 | THR | 0 | -0.069 | -0.028 | 22.840 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 11 | ASP | -1 | -0.826 | -0.924 | 25.443 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 12 | SER | 0 | -0.011 | -0.010 | 28.895 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 13 | GLU | -1 | -0.972 | -0.976 | 28.548 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 14 | GLY | 0 | -0.024 | -0.009 | 28.134 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 15 | VAL | 0 | -0.022 | -0.016 | 24.191 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 16 | VAL | 0 | -0.052 | -0.034 | 19.644 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 17 | TYR | 0 | 0.047 | 0.030 | 22.773 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 18 | HIS | 0 | 0.016 | -0.009 | 22.910 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 19 | ALA | 0 | 0.030 | 0.014 | 21.973 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 20 | ASN | 0 | -0.017 | -0.011 | 20.717 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 21 | TYR | 0 | 0.042 | 0.023 | 17.279 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 22 | LEU | 0 | 0.017 | 0.003 | 16.762 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 23 | LYS | 1 | 0.917 | 0.965 | 17.979 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 24 | TYR | 0 | -0.072 | -0.058 | 13.933 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 25 | CYS | 0 | -0.009 | -0.005 | 13.205 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 26 | GLU | -1 | -0.778 | -0.852 | 13.701 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 27 | ARG | 1 | 0.883 | 0.937 | 13.357 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 28 | ALA | 0 | 0.015 | -0.008 | 9.408 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 29 | ARG | 1 | 0.780 | 0.873 | 10.164 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 30 | SER | 0 | 0.025 | -0.016 | 12.421 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 31 | GLU | -1 | -0.821 | -0.889 | 8.640 | 0.825 | 0.825 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 32 | PHE | 0 | -0.052 | -0.028 | 5.273 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 33 | PHE | 0 | -0.021 | -0.003 | 9.858 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 34 | PHE | 0 | 0.037 | 0.023 | 12.475 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 35 | LYS | 1 | 0.832 | 0.900 | 5.019 | -2.020 | -1.965 | -0.001 | -0.002 | -0.051 | 0.000 |
38 | A | 36 | GLN | 0 | -0.074 | -0.036 | 10.529 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 37 | ASN | 0 | -0.060 | -0.025 | 13.328 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 38 | VAL | 0 | -0.015 | 0.003 | 15.872 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 39 | LEU | 0 | 0.062 | 0.026 | 16.755 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 40 | PRO | 0 | -0.018 | -0.001 | 16.960 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 41 | GLU | -1 | -0.888 | -0.948 | 18.608 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 42 | ASN | 0 | -0.007 | -0.027 | 22.352 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 43 | GLU | -1 | -0.800 | -0.889 | 24.677 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 44 | GLU | -1 | -0.878 | -0.938 | 28.444 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 45 | GLY | 0 | -0.045 | -0.031 | 27.211 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 46 | VAL | 0 | 0.018 | 0.019 | 23.273 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 47 | PHE | 0 | 0.001 | 0.006 | 18.463 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 48 | VAL | 0 | -0.015 | -0.005 | 22.356 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 49 | ILE | 0 | 0.011 | 0.004 | 21.705 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 50 | ARG | 1 | 0.839 | 0.927 | 23.616 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 51 | SER | 0 | 0.027 | 0.007 | 24.388 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 52 | ILE | 0 | -0.010 | -0.007 | 20.145 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 53 | LYS | 1 | 0.822 | 0.919 | 21.682 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 54 | ALA | 0 | 0.017 | -0.009 | 20.237 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 55 | ASP | -1 | -0.847 | -0.902 | 19.765 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 56 | PHE | 0 | 0.032 | 0.004 | 19.589 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 57 | PHE | 0 | -0.003 | -0.004 | 18.374 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 58 | THR | 0 | 0.017 | 0.008 | 19.642 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 59 | PRO | 0 | 0.042 | 0.031 | 19.652 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 60 | ALA | 0 | 0.004 | 0.005 | 17.809 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 61 | SER | 0 | 0.026 | 0.003 | 19.818 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 62 | LEU | 0 | 0.049 | 0.013 | 20.745 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 63 | GLY | 0 | 0.003 | 0.011 | 20.369 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 64 | GLN | 0 | 0.040 | 0.032 | 17.044 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 65 | VAL | 0 | -0.032 | -0.010 | 11.446 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 66 | LEU | 0 | 0.020 | 0.012 | 12.481 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 67 | GLU | -1 | -0.830 | -0.918 | 5.576 | -3.582 | -3.582 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 68 | ILE | 0 | -0.023 | -0.003 | 8.269 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 69 | ARG | 1 | 0.806 | 0.900 | 5.520 | 1.564 | 1.564 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 70 | THR | 0 | 0.021 | 0.004 | 6.601 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 71 | GLN | 0 | -0.010 | 0.003 | 7.741 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 72 | ILE | 0 | 0.026 | 0.007 | 10.414 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 73 | LYS | 1 | 0.825 | 0.905 | 13.858 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 74 | GLU | -1 | -0.789 | -0.892 | 16.747 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 75 | LEU | 0 | 0.025 | 0.019 | 16.714 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 76 | ARG | 1 | 0.831 | 0.905 | 19.835 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 77 | LYS | 1 | 0.988 | 0.987 | 22.800 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 78 | VAL | 0 | 0.026 | 0.019 | 25.220 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 79 | PHE | 0 | 0.002 | -0.007 | 22.991 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 80 | VAL | 0 | 0.005 | 0.007 | 16.866 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 81 | VAL | 0 | -0.023 | -0.004 | 18.518 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 82 | LEU | 0 | 0.044 | 0.024 | 12.868 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 83 | PHE | 0 | -0.014 | -0.011 | 12.674 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 84 | GLN | 0 | -0.004 | -0.013 | 11.118 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 85 | GLU | -1 | -0.767 | -0.860 | 10.764 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 86 | ILE | 0 | -0.012 | -0.006 | 10.369 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 87 | TYR | 0 | -0.023 | -0.039 | 10.035 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 88 | CYS | 0 | 0.010 | 0.020 | 11.617 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 89 | ILE | 0 | -0.059 | -0.044 | 8.463 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 90 | GLN | 0 | 0.012 | 0.000 | 11.599 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 91 | ASN | 0 | 0.067 | 0.019 | 14.794 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 92 | ALA | 0 | 0.009 | -0.006 | 18.183 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 93 | SER | 0 | -0.022 | -0.022 | 20.519 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 94 | LEU | 0 | -0.083 | -0.026 | 14.767 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 95 | GLU | -1 | -0.844 | -0.901 | 18.521 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 96 | PRO | 0 | -0.025 | -0.007 | 17.722 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 97 | MET | 0 | -0.008 | 0.006 | 15.135 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 98 | LYS | 1 | 0.949 | 0.982 | 13.520 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 99 | PRO | 0 | -0.022 | -0.021 | 11.311 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 100 | PHE | 0 | -0.006 | 0.000 | 13.780 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 101 | LYS | 1 | 0.793 | 0.898 | 13.949 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 102 | VAL | 0 | 0.007 | 0.011 | 15.124 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 103 | PHE | 0 | -0.010 | -0.016 | 15.551 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 104 | ALA | 0 | 0.010 | 0.008 | 14.880 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 105 | SER | 0 | -0.016 | -0.008 | 15.428 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 106 | GLU | -1 | -0.796 | -0.877 | 15.999 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 107 | ILE | 0 | -0.011 | -0.007 | 16.673 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 108 | LYS | 1 | 0.886 | 0.976 | 18.958 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 109 | PHE | 0 | 0.063 | 0.013 | 17.806 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 110 | GLY | 0 | -0.016 | -0.019 | 22.065 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 111 | PHE | 0 | 0.007 | 0.015 | 21.582 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 112 | VAL | 0 | -0.020 | -0.011 | 25.043 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 113 | ASN | 0 | 0.021 | 0.005 | 27.959 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 114 | ARG | 1 | 0.769 | 0.849 | 25.934 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 115 | SER | 0 | 0.012 | 0.019 | 30.935 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 116 | THR | 0 | 0.006 | -0.003 | 34.570 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 117 | TYR | 0 | 0.036 | 0.023 | 28.919 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 118 | SER | 0 | 0.004 | -0.008 | 31.913 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 119 | PRO | 0 | -0.058 | -0.029 | 29.551 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 120 | ILE | 0 | 0.013 | 0.011 | 27.678 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 121 | ALA | 0 | -0.038 | -0.034 | 26.937 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 122 | ILE | 0 | 0.005 | 0.005 | 20.109 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 123 | PRO | 0 | 0.027 | 0.030 | 22.364 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 124 | LYS | 1 | 0.876 | 0.924 | 21.473 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 125 | LEU | 0 | 0.086 | 0.050 | 19.571 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 126 | PHE | 0 | 0.038 | 0.025 | 17.266 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 127 | LYS | 1 | 0.844 | 0.928 | 16.816 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 128 | GLU | -1 | -0.877 | -0.942 | 17.318 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 129 | LEU | 0 | 0.033 | 0.020 | 12.731 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 130 | LEU | 0 | -0.028 | -0.021 | 12.375 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 131 | ASN | 0 | -0.121 | -0.069 | 13.786 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 132 | ALA | 0 | -0.027 | 0.006 | 7.738 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |