![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 3J9LL
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 | 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 | 130 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1151778.566987 |
---|---|
FMO2-HF: Nuclear repulsion | 1101343.374614 |
FMO2-HF: Total energy | -50435.192373 |
FMO2-MP2: Total energy | -50585.888018 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033238/ligand_interaction/ligand_F033238.png)
Ligand Interaction
![ligand interaction](./Kdata/F033238/ligand_interaction/ligand_interaction_F033238.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. |
0.079 | 1.692 | -0.016 | -0.737 | -0.86 | 0.001 |
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 | -0.001 | 0.002 | 3.829 | 0.136 | 1.749 | -0.016 | -0.737 | -0.860 | 0.001 |
4 | A | 4 | ARG | 1 | 0.884 | 0.959 | 6.143 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | VAL | 0 | 0.005 | 0.001 | 8.701 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | LEU | 0 | -0.027 | -0.010 | 12.275 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | LEU | 0 | -0.044 | -0.011 | 15.165 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | VAL | 0 | 0.005 | -0.004 | 18.673 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | GLU | -1 | -0.791 | -0.897 | 21.568 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ASP | -1 | -0.827 | -0.904 | 24.801 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | SER | 0 | -0.027 | 0.001 | 28.062 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | THR | 0 | 0.103 | 0.051 | 24.436 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | SER | 0 | -0.137 | -0.091 | 26.838 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | LEU | 0 | -0.062 | -0.033 | 26.481 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ALA | 0 | 0.064 | 0.051 | 22.640 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ILE | 0 | 0.022 | 0.002 | 22.255 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | LEU | 0 | -0.017 | 0.003 | 23.342 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | TYR | 0 | 0.006 | -0.012 | 21.218 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | LYN | 0 | 0.012 | 0.009 | 18.259 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | GLN | 0 | -0.077 | -0.035 | 19.349 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | TYR | 0 | -0.057 | -0.037 | 21.549 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | VAL | 0 | -0.010 | -0.003 | 16.209 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | LYS | 1 | 0.847 | 0.926 | 16.008 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ASP | -1 | -0.921 | -0.955 | 15.698 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLU | -1 | -0.827 | -0.881 | 13.873 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | PRO | 0 | -0.074 | -0.032 | 8.723 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | TYR | 0 | -0.046 | -0.081 | 8.419 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASP | -1 | -0.852 | -0.890 | 8.082 | 0.976 | 0.976 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ILE | 0 | -0.013 | -0.004 | 10.858 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | PHE | 0 | -0.045 | -0.029 | 10.385 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | HIS | -1 | -0.839 | -0.955 | 15.728 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | VAL | 0 | -0.021 | 0.000 | 19.005 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | GLU | -1 | -0.846 | -0.930 | 21.460 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | THR | 0 | -0.077 | -0.050 | 24.814 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | GLY | 0 | 0.058 | -0.003 | 24.091 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ARG | 1 | 0.837 | 0.888 | 23.855 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ASP | -1 | -0.870 | -0.922 | 22.451 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ALA | 0 | 0.021 | 0.022 | 19.680 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ILE | 0 | 0.034 | 0.016 | 18.816 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLN | 0 | 0.015 | 0.017 | 19.352 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | PHE | 0 | -0.015 | -0.007 | 12.578 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ILE | 0 | 0.006 | -0.012 | 14.826 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLU | -1 | -0.787 | -0.876 | 14.794 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ARG | 1 | 0.874 | 0.953 | 12.352 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | SER | 0 | -0.092 | -0.052 | 11.421 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | LYS | 1 | 0.913 | 0.971 | 9.981 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | PRO | 0 | -0.020 | -0.002 | 9.435 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | GLN | 0 | 0.057 | 0.024 | 6.721 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | LEU | 0 | -0.018 | 0.001 | 9.801 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ILE | 0 | 0.021 | 0.010 | 13.214 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ILE | 0 | -0.038 | -0.020 | 16.397 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | LEU | 0 | -0.001 | -0.010 | 19.190 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASP | -1 | -0.724 | -0.855 | 22.041 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | LEU | 0 | -0.038 | -0.031 | 25.572 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | LYS | 1 | 0.891 | 0.953 | 28.332 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | LEU | 0 | 0.044 | 0.024 | 25.102 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | PRO | 0 | -0.035 | -0.018 | 28.837 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ASP | -1 | -0.827 | -0.904 | 28.214 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | MET | 0 | -0.078 | -0.014 | 26.597 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | SER | 0 | 0.010 | 0.009 | 30.036 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLY | 0 | 0.046 | 0.013 | 26.143 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | GLU | -1 | -0.866 | -0.937 | 25.451 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASP | -1 | -0.802 | -0.908 | 26.777 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | VAL | 0 | -0.045 | -0.021 | 21.111 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | LEU | 0 | -0.034 | -0.019 | 22.203 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ASP | -1 | -0.820 | -0.913 | 23.115 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | TRP | 0 | -0.070 | -0.048 | 20.706 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ILE | 0 | -0.054 | -0.028 | 18.026 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ASN | 0 | -0.011 | -0.013 | 20.317 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | GLN | 0 | -0.089 | -0.030 | 22.792 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ASN | 0 | -0.075 | -0.051 | 20.509 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASP | -1 | -0.941 | -0.957 | 19.556 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ILE | 0 | -0.056 | -0.019 | 14.171 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | PRO | 0 | 0.007 | 0.002 | 12.223 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | THR | 0 | -0.059 | -0.035 | 12.211 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | SER | 0 | 0.001 | -0.001 | 13.813 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.039 | 0.015 | 15.828 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.057 | -0.016 | 18.383 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ILE | 0 | 0.035 | 0.015 | 20.625 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ALA | 0 | -0.027 | -0.006 | 23.836 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | THR | 0 | 0.042 | 0.023 | 25.445 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ALA | 0 | -0.012 | -0.005 | 28.964 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | HIS | 0 | -0.041 | -0.027 | 32.596 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLY | 0 | 0.051 | 0.039 | 32.679 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | SER | 0 | 0.011 | 0.005 | 33.691 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | 0.048 | 0.006 | 34.036 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ASP | -1 | -0.896 | -0.950 | 34.331 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LEU | 0 | 0.013 | 0.005 | 32.301 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ALA | 0 | 0.019 | 0.026 | 29.989 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | VAL | 0 | -0.022 | -0.014 | 29.573 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | ASN | 0 | -0.030 | -0.036 | 30.592 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | LEU | 0 | 0.025 | 0.017 | 26.962 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ILE | 0 | -0.057 | -0.023 | 24.971 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | GLN | 0 | -0.055 | -0.030 | 26.068 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | LYS | 1 | 0.774 | 0.870 | 26.514 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLY | 0 | 0.044 | 0.039 | 23.068 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ALA | 0 | -0.045 | 0.001 | 21.471 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | GLU | -1 | -0.774 | -0.895 | 17.266 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ASP | -1 | -0.862 | -0.923 | 21.247 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | PHE | 0 | 0.017 | 0.013 | 23.248 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | LEU | 0 | -0.086 | -0.043 | 22.160 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | GLU | -1 | -0.919 | -0.966 | 26.418 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | LYS | 1 | 0.705 | 0.853 | 27.233 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | PRO | 0 | -0.031 | -0.020 | 30.508 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ILE | 0 | 0.057 | 0.022 | 24.732 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ASN | 0 | -0.021 | -0.030 | 27.371 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ALA | 0 | 0.072 | 0.034 | 24.567 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ASP | -1 | -0.797 | -0.917 | 22.913 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ARG | 1 | 0.917 | 0.986 | 23.639 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | LEU | 0 | 0.043 | 0.026 | 20.012 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | LYS | 1 | 0.877 | 0.946 | 18.312 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | THR | 0 | -0.034 | -0.023 | 18.179 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | -0.052 | -0.056 | 18.909 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.055 | 0.040 | 14.445 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ALA | 0 | 0.046 | 0.025 | 14.194 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | LEU | 0 | -0.084 | -0.051 | 14.451 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | HIS | 1 | 0.779 | 0.864 | 16.089 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | LEU | 0 | 0.056 | 0.052 | 9.362 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | LYS | 1 | 0.896 | 0.947 | 11.293 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | ARG | 1 | 0.869 | 0.936 | 12.785 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ALA | 0 | 0.096 | 0.059 | 11.878 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | LYS | 1 | 0.823 | 0.905 | 5.219 | 1.909 | 1.909 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | LEU | 0 | -0.069 | -0.050 | 9.948 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLU | -1 | -0.910 | -0.962 | 12.505 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ASP | -1 | -0.852 | -0.894 | 7.848 | -1.225 | -1.225 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | LEU | 0 | -0.105 | -0.059 | 8.654 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | VAL | 0 | -0.037 | -0.009 | 10.379 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLU | -1 | -0.951 | -0.966 | 13.434 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | GLY | 0 | 0.032 | 0.009 | 10.571 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | HIS | 0 | -0.098 | -0.036 | 10.160 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |