![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: LNZY9
Calculation Name: 3CFY-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3CFY
Chain ID: A
UniProt ID: Q87PN2
Base Structure: X-ray
Registration Date: 2023-09-21
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 | 130 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1157325.660297 |
---|---|
FMO2-HF: Nuclear repulsion | 1106890.052053 |
FMO2-HF: Total energy | -50435.608244 |
FMO2-MP2: Total energy | -50586.324124 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033237/ligand_interaction/ligand_F033237.png)
Ligand Interaction
![ligand interaction](./Kdata/F033237/ligand_interaction/ligand_interaction_F033237.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:1:LEU)
Summations of interaction energy for
fragment #1(A:1:LEU)
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. |
-0.0079999999999999 | 1.343 | -0.007 | -0.589 | -0.756 | 0.002 |
Interaction energy analysis for fragmet #1(A:1:LEU)
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 | 3 | PRO | 0 | -0.002 | 0.000 | 3.883 | 0.057 | 1.408 | -0.007 | -0.589 | -0.756 | 0.002 |
4 | A | 4 | ARG | 1 | 0.837 | 0.924 | 5.772 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | VAL | 0 | -0.005 | 0.005 | 8.416 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | LEU | 0 | -0.021 | -0.010 | 12.085 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | LEU | 0 | -0.045 | -0.016 | 14.958 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | VAL | 0 | 0.017 | 0.009 | 18.492 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | GLU | -1 | -0.793 | -0.902 | 21.679 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ASP | -1 | -0.834 | -0.921 | 25.084 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | SER | 0 | -0.004 | 0.012 | 28.117 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | THR | 0 | 0.049 | 0.014 | 24.448 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | SER | 0 | -0.137 | -0.080 | 27.682 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | LEU | 0 | -0.029 | 0.000 | 26.515 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ALA | 0 | 0.093 | 0.053 | 22.283 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ILE | 0 | 0.001 | 0.005 | 22.107 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | LEU | 0 | -0.020 | 0.000 | 23.385 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | TYR | 0 | 0.023 | -0.011 | 21.312 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | LYN | 0 | 0.026 | 0.015 | 17.691 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | GLN | 0 | -0.064 | -0.035 | 19.348 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | TYR | 0 | -0.083 | -0.050 | 21.406 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | VAL | 0 | -0.004 | -0.001 | 16.012 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | LYS | 1 | 0.827 | 0.915 | 15.915 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ASP | -1 | -0.897 | -0.940 | 15.380 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLU | -1 | -0.817 | -0.870 | 13.491 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | PRO | 0 | -0.050 | -0.033 | 8.737 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | TYR | 0 | -0.037 | -0.070 | 8.005 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASP | -1 | -0.845 | -0.892 | 8.404 | 0.920 | 0.920 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ILE | 0 | -0.020 | -0.015 | 10.587 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | PHE | 0 | -0.038 | -0.020 | 10.003 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | HIS | -1 | -0.833 | -0.952 | 15.349 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | VAL | 0 | -0.012 | -0.002 | 18.931 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | GLU | -1 | -0.874 | -0.930 | 21.463 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | THR | 0 | -0.060 | -0.052 | 24.255 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | GLY | 0 | 0.074 | 0.014 | 23.710 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ARG | 1 | 0.849 | 0.892 | 23.541 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ASP | -1 | -0.876 | -0.915 | 22.354 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ALA | 0 | 0.031 | 0.019 | 19.542 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ILE | 0 | 0.024 | 0.016 | 18.807 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLN | 0 | -0.014 | 0.009 | 19.356 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | PHE | 0 | -0.005 | -0.003 | 12.418 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ILE | 0 | 0.030 | 0.001 | 14.704 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLU | -1 | -0.766 | -0.866 | 14.902 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ARG | 1 | 0.867 | 0.931 | 12.766 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | SER | 0 | -0.059 | -0.033 | 11.441 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | LYS | 1 | 0.868 | 0.952 | 10.096 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | PRO | 0 | -0.011 | 0.010 | 9.490 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | GLN | 0 | 0.040 | 0.014 | 6.721 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | LEU | 0 | -0.025 | -0.004 | 9.989 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ILE | 0 | 0.014 | 0.007 | 13.346 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ILE | 0 | -0.032 | -0.010 | 16.440 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | LEU | 0 | 0.016 | -0.001 | 19.268 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASP | -1 | -0.755 | -0.859 | 22.252 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | LEU | 0 | 0.005 | -0.007 | 25.912 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | LYS | 1 | 0.891 | 0.951 | 28.475 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | LEU | 0 | 0.034 | 0.022 | 24.861 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | PRO | 0 | -0.041 | -0.019 | 28.475 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ASP | -1 | -0.821 | -0.911 | 27.983 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | MET | 0 | -0.066 | -0.010 | 26.661 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | SER | 0 | 0.026 | 0.020 | 29.835 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLY | 0 | 0.025 | -0.001 | 25.843 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | GLU | -1 | -0.871 | -0.940 | 25.369 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASP | -1 | -0.820 | -0.913 | 27.010 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | VAL | 0 | -0.060 | -0.027 | 21.326 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | LEU | 0 | -0.035 | -0.012 | 22.322 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ASP | -1 | -0.819 | -0.931 | 23.113 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | TRP | 0 | -0.052 | -0.035 | 20.677 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ILE | 0 | -0.028 | -0.012 | 18.232 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ASN | 0 | -0.048 | -0.021 | 20.746 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | GLN | 0 | -0.122 | -0.058 | 23.383 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ASN | 0 | -0.077 | -0.053 | 20.494 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASP | -1 | -0.931 | -0.952 | 19.568 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ILE | 0 | -0.036 | -0.010 | 14.284 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | PRO | 0 | -0.002 | -0.007 | 12.289 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | THR | 0 | -0.066 | -0.039 | 12.240 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | SER | 0 | 0.005 | -0.007 | 13.875 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.031 | 0.009 | 15.911 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.067 | -0.028 | 18.434 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ILE | 0 | 0.052 | 0.025 | 20.892 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ALA | 0 | -0.027 | -0.025 | 23.353 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | THR | 0 | 0.037 | 0.023 | 25.266 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ALA | 0 | -0.006 | -0.001 | 28.892 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | HIS | 0 | -0.045 | -0.029 | 32.484 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLY | 0 | 0.072 | 0.051 | 33.176 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | SER | 0 | -0.047 | -0.051 | 33.937 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | 0.027 | 0.008 | 34.132 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ASP | -1 | -0.834 | -0.894 | 34.410 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LEU | 0 | 0.022 | 0.017 | 32.370 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ALA | 0 | 0.003 | 0.013 | 29.992 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | VAL | 0 | -0.013 | -0.010 | 29.708 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | ASN | 0 | -0.045 | -0.040 | 30.822 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | LEU | 0 | 0.033 | 0.014 | 26.945 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ILE | 0 | -0.057 | -0.018 | 25.251 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | GLN | 0 | -0.063 | -0.038 | 26.418 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | LYS | 1 | 0.788 | 0.892 | 26.665 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLY | 0 | 0.051 | 0.040 | 23.235 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ALA | 0 | -0.035 | -0.001 | 21.634 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | GLU | -1 | -0.806 | -0.905 | 17.630 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ASP | -1 | -0.841 | -0.923 | 21.920 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | PHE | 0 | 0.000 | 0.006 | 23.729 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | LEU | 0 | -0.074 | -0.029 | 22.027 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | GLU | -1 | -0.884 | -0.948 | 26.458 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | LYS | 1 | 0.692 | 0.839 | 26.617 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | PRO | 0 | -0.040 | -0.021 | 30.547 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ILE | 0 | 0.056 | 0.030 | 24.594 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ASN | 0 | -0.003 | -0.017 | 27.488 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ALA | 0 | 0.058 | 0.027 | 24.174 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ASP | -1 | -0.787 | -0.894 | 22.669 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ARG | 1 | 0.892 | 0.968 | 23.228 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | LEU | 0 | 0.042 | 0.027 | 19.838 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | LYS | 1 | 0.871 | 0.938 | 17.973 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | THR | 0 | -0.041 | -0.032 | 17.955 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | -0.048 | -0.047 | 18.957 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.041 | 0.026 | 14.195 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ALA | 0 | 0.037 | 0.017 | 14.040 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | LEU | 0 | -0.080 | -0.048 | 14.433 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | HIS | 1 | 0.797 | 0.892 | 16.077 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | LEU | 0 | 0.057 | 0.039 | 9.289 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | LYS | 1 | 0.890 | 0.945 | 11.307 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | ARG | 1 | 0.870 | 0.936 | 12.695 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ALA | 0 | 0.095 | 0.055 | 12.018 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | LYS | 1 | 0.823 | 0.900 | 5.190 | 1.750 | 1.750 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | LEU | 0 | -0.052 | -0.033 | 9.800 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLU | -1 | -0.905 | -0.960 | 12.487 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ASP | -1 | -0.864 | -0.915 | 7.865 | -1.277 | -1.277 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | LEU | 0 | -0.122 | -0.059 | 8.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | VAL | 0 | -0.051 | -0.013 | 10.256 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLU | -1 | -0.910 | -0.948 | 13.592 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | GLY | 0 | 0.009 | 0.008 | 10.315 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | HIS | 0 | -0.097 | -0.044 | 10.316 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |