![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: JQLN9
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 | OptH |
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 | -1150223.447636 |
---|---|
FMO2-HF: Nuclear repulsion | 1099789.158024 |
FMO2-HF: Total energy | -50434.289613 |
FMO2-MP2: Total energy | -50584.938603 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033239/ligand_interaction/ligand_F033239.png)
Ligand Interaction
![ligand interaction](./Kdata/F033239/ligand_interaction/ligand_interaction_F033239.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. |
0.325 | 2.015 | -0.016 | -0.739 | -0.935 | 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 | -0.005 | 0.002 | 3.829 | 0.097 | 1.710 | -0.015 | -0.736 | -0.862 | 0.001 |
4 | A | 4 | ARG | 1 | 0.942 | 0.984 | 6.128 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | VAL | 0 | 0.009 | 0.001 | 8.681 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | LEU | 0 | -0.035 | -0.013 | 12.257 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | LEU | 0 | -0.028 | -0.014 | 15.146 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | VAL | 0 | -0.007 | -0.010 | 18.653 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | GLU | -1 | -0.849 | -0.953 | 21.549 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ASP | -1 | -0.809 | -0.886 | 24.781 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | SER | 0 | -0.047 | -0.009 | 28.042 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | THR | 0 | 0.180 | 0.098 | 25.297 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | SER | 0 | -0.199 | -0.138 | 26.815 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | LEU | 0 | -0.063 | -0.031 | 26.651 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ALA | 0 | 0.095 | 0.061 | 22.472 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ILE | 0 | 0.025 | 0.007 | 22.234 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | LEU | 0 | -0.030 | -0.003 | 23.310 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | TYR | 0 | 0.004 | -0.012 | 21.133 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | LYN | 0 | 0.007 | 0.008 | 18.160 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | GLN | 0 | -0.067 | -0.031 | 19.315 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | TYR | 0 | -0.028 | -0.025 | 21.512 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | VAL | 0 | -0.022 | -0.008 | 16.201 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | LYS | 1 | 0.952 | 0.981 | 15.969 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ASP | -1 | -1.021 | -0.999 | 15.700 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLU | -1 | -0.891 | -0.944 | 13.846 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | PRO | 0 | -0.075 | -0.028 | 8.666 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | TYR | 0 | -0.014 | -0.038 | 8.371 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASP | -1 | -0.876 | -0.909 | 8.089 | 0.997 | 0.997 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ILE | 0 | -0.015 | -0.005 | 10.828 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | PHE | 0 | -0.033 | -0.028 | 10.421 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | HIS | -1 | -0.869 | -0.956 | 15.705 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | VAL | 0 | -0.028 | -0.002 | 19.023 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | GLU | -1 | -0.832 | -0.927 | 21.439 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | THR | 0 | -0.053 | -0.030 | 24.789 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | GLY | 0 | 0.056 | 0.007 | 24.071 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ARG | 1 | 0.931 | 0.950 | 23.838 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ASP | -1 | -0.910 | -0.956 | 22.174 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ALA | 0 | -0.006 | 0.005 | 19.663 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ILE | 0 | 0.029 | 0.013 | 18.799 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLN | 0 | -0.023 | -0.016 | 19.337 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | PHE | 0 | -0.022 | -0.005 | 12.742 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ILE | 0 | -0.007 | -0.017 | 14.809 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLU | -1 | -0.865 | -0.931 | 14.781 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ARG | 1 | 0.910 | 0.969 | 11.742 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | SER | 0 | -0.149 | -0.089 | 11.361 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | LYS | 1 | 0.959 | 1.003 | 9.964 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | PRO | 0 | -0.038 | -0.008 | 9.422 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | GLN | 0 | 0.056 | 0.023 | 6.146 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | LEU | 0 | -0.021 | -0.001 | 9.791 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ILE | 0 | 0.019 | 0.013 | 13.202 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ILE | 0 | -0.047 | -0.027 | 16.382 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | LEU | 0 | -0.010 | -0.016 | 19.174 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASP | -1 | -0.756 | -0.871 | 22.025 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | LEU | 0 | -0.042 | -0.039 | 25.556 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | LYS | 1 | 0.877 | 0.947 | 28.317 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | LEU | 0 | 0.081 | 0.046 | 25.085 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | PRO | 0 | -0.046 | -0.023 | 28.787 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ASP | -1 | -0.836 | -0.921 | 28.300 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | MET | 0 | -0.074 | -0.009 | 25.821 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | SER | 0 | 0.006 | 0.011 | 30.021 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLY | 0 | 0.055 | 0.018 | 26.129 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | GLU | -1 | -0.878 | -0.950 | 25.438 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASP | -1 | -0.812 | -0.917 | 26.766 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | VAL | 0 | -0.052 | -0.025 | 21.107 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | LEU | 0 | -0.029 | -0.022 | 21.912 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ASP | -1 | -0.833 | -0.918 | 23.107 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | TRP | 0 | -0.082 | -0.047 | 20.606 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ILE | 0 | -0.052 | -0.028 | 18.013 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ASN | 0 | 0.002 | -0.012 | 20.312 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | GLN | 0 | -0.079 | -0.027 | 22.788 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ASN | 0 | -0.050 | -0.026 | 20.544 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASP | -1 | -0.916 | -0.943 | 19.164 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ILE | 0 | -0.071 | -0.026 | 14.142 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | PRO | 0 | -0.008 | -0.004 | 12.159 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | THR | 0 | -0.051 | -0.029 | 12.207 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | SER | 0 | 0.005 | 0.005 | 13.807 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.052 | 0.024 | 15.822 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.058 | -0.021 | 18.244 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ILE | 0 | 0.038 | 0.018 | 20.615 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ALA | 0 | -0.030 | -0.010 | 23.855 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | THR | 0 | 0.054 | 0.020 | 25.431 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ALA | 0 | -0.023 | -0.010 | 28.949 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | HIS | 0 | -0.032 | -0.024 | 32.581 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLY | 0 | 0.050 | 0.038 | 32.667 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | SER | 0 | 0.015 | 0.007 | 33.679 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | 0.041 | 0.002 | 34.027 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ASP | -1 | -0.897 | -0.954 | 34.324 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LEU | 0 | -0.020 | -0.016 | 32.054 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ALA | 0 | 0.018 | 0.025 | 29.981 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | VAL | 0 | -0.019 | -0.012 | 29.567 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | ASN | 0 | 0.014 | -0.006 | 30.587 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | LEU | 0 | 0.029 | 0.014 | 26.943 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ILE | 0 | -0.049 | -0.020 | 25.164 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | GLN | 0 | -0.056 | -0.031 | 26.065 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | LYS | 1 | 0.768 | 0.884 | 26.616 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLY | 0 | 0.047 | 0.039 | 23.064 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ALA | 0 | -0.038 | 0.006 | 21.467 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | GLU | -1 | -0.873 | -0.959 | 17.205 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ASP | -1 | -0.884 | -0.952 | 21.243 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | PHE | 0 | 0.015 | 0.012 | 23.241 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | LEU | 0 | -0.093 | -0.049 | 22.262 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | GLU | -1 | -0.908 | -0.960 | 26.408 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | LYS | 1 | 0.781 | 0.924 | 27.398 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | PRO | 0 | -0.036 | -0.024 | 30.495 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ILE | 0 | 0.041 | 0.018 | 24.700 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ASN | 0 | -0.015 | -0.023 | 27.336 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ALA | 0 | 0.074 | 0.032 | 24.468 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ASP | -1 | -0.875 | -0.964 | 22.841 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ARG | 1 | 0.889 | 0.972 | 23.639 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | LEU | 0 | 0.053 | 0.028 | 19.973 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | LYS | 1 | 0.954 | 0.994 | 18.215 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | THR | 0 | -0.016 | -0.011 | 18.179 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | -0.046 | -0.037 | 18.910 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.048 | 0.038 | 14.416 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ALA | 0 | 0.052 | 0.028 | 14.193 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | LEU | 0 | -0.090 | -0.052 | 14.453 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | HIS | 1 | 0.818 | 0.883 | 16.087 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | LEU | 0 | 0.070 | 0.056 | 9.813 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | LYS | 1 | 0.905 | 0.951 | 11.295 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | ARG | 1 | 0.936 | 0.973 | 12.792 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ALA | 0 | 0.100 | 0.064 | 11.847 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | LYS | 1 | 0.899 | 0.956 | 4.628 | 1.999 | 2.076 | -0.001 | -0.003 | -0.073 | 0.000 |
123 | A | 123 | LEU | 0 | -0.066 | -0.058 | 9.959 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLU | -1 | -0.924 | -0.968 | 12.512 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ASP | -1 | -0.898 | -0.920 | 7.773 | -1.019 | -1.019 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | LEU | 0 | -0.120 | -0.064 | 8.016 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | VAL | 0 | -0.050 | -0.017 | 10.447 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLU | -1 | -0.952 | -0.966 | 13.543 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | GLY | 0 | 0.045 | 0.016 | 11.083 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | HIS | 0 | -0.104 | -0.041 | 10.642 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |