![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: MNY3Z
Calculation Name: 3FCN-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3FCN
Chain ID: A
UniProt ID: Q2RPE2
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 158 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1445679.081384 |
---|---|
FMO2-HF: Nuclear repulsion | 1382555.544934 |
FMO2-HF: Total energy | -63123.53645 |
FMO2-MP2: Total energy | -63306.647886 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037435/ligand_interaction/ligand_F037435.png)
Ligand Interaction
![ligand interaction](./Kdata/F037435/ligand_interaction/ligand_interaction_F037435.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:4:GLU)
Summations of interaction energy for
fragment #1(A:4:GLU)
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. |
49.812 | 47.223 | 19.166 | -9.596 | -6.981 | 0.077 |
Interaction energy analysis for fragmet #1(A:4:GLU)
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 | 6 | LYS | 1 | 0.892 | 0.940 | 1.654 | -108.004 | -111.014 | 19.168 | -9.380 | -6.778 | 0.077 |
4 | A | 7 | THR | 0 | 0.001 | -0.034 | 5.213 | -3.491 | -3.444 | -0.001 | -0.004 | -0.042 | 0.000 |
5 | A | 8 | TYR | 0 | -0.026 | -0.012 | 8.385 | 0.652 | 0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | GLU | -1 | -0.826 | -0.910 | 11.476 | 23.783 | 23.783 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | ALA | 0 | -0.058 | -0.011 | 6.690 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | ASP | -1 | -0.751 | -0.883 | 7.239 | 33.872 | 33.872 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | LEU | 0 | 0.090 | 0.061 | 9.095 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | PHE | 0 | 0.010 | 0.015 | 11.371 | -1.160 | -1.160 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | VAL | 0 | -0.010 | -0.012 | 5.693 | -0.725 | -0.725 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | TRP | 0 | 0.000 | 0.003 | 8.949 | -1.477 | -1.477 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | CYS | 0 | -0.050 | -0.016 | 10.029 | -1.605 | -1.605 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | GLN | 0 | -0.062 | -0.043 | 9.795 | -1.310 | -1.310 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | GLN | 0 | -0.010 | -0.026 | 3.778 | -0.895 | -0.521 | -0.001 | -0.212 | -0.161 | 0.000 |
16 | A | 19 | GLN | 0 | -0.014 | -0.003 | 9.247 | 0.755 | 0.755 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | ALA | 0 | 0.037 | 0.032 | 12.558 | -1.221 | -1.221 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | ASP | -1 | -0.812 | -0.899 | 11.229 | 17.821 | 17.821 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | GLY | 0 | -0.016 | -0.003 | 12.305 | -0.584 | -0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | LEU | 0 | -0.036 | -0.018 | 13.332 | -1.004 | -1.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | ARG | 1 | 0.838 | 0.892 | 15.300 | -16.748 | -16.748 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | ALA | 0 | -0.007 | -0.002 | 14.636 | -0.804 | -0.804 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | LEU | 0 | -0.032 | -0.008 | 16.647 | -0.745 | -0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | SER | 0 | -0.034 | -0.035 | 18.468 | -0.854 | -0.854 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | ARG | 1 | 0.833 | 0.881 | 19.317 | -13.908 | -13.908 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | SER | 0 | -0.067 | -0.024 | 18.914 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | ARG | 1 | 0.837 | 0.909 | 20.216 | -13.267 | -13.267 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | ARG | 1 | 0.795 | 0.881 | 23.717 | -11.287 | -11.287 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | ASP | -1 | -0.834 | -0.904 | 25.403 | 11.124 | 11.124 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | LEU | 0 | -0.005 | 0.004 | 22.335 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | PRO | 0 | -0.002 | -0.012 | 26.865 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | ASP | -1 | -0.884 | -0.942 | 28.534 | 9.622 | 9.622 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | ASP | -1 | -0.963 | -0.974 | 30.202 | 9.107 | 9.107 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | LEU | 0 | -0.071 | -0.029 | 23.751 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | ASP | -1 | -0.776 | -0.866 | 25.741 | 11.356 | 11.356 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | LEU | 0 | -0.012 | -0.027 | 20.565 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | GLU | -1 | -0.741 | -0.811 | 20.825 | 13.803 | 13.803 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | HIS | 1 | 0.826 | 0.883 | 21.728 | -10.813 | -10.813 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | ILE | 0 | 0.000 | 0.009 | 20.007 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | ALA | 0 | -0.016 | -0.009 | 17.557 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | GLU | -1 | -0.934 | -0.974 | 18.293 | 12.241 | 12.241 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | GLU | -1 | -0.917 | -0.958 | 20.545 | 12.084 | 12.084 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | ILE | 0 | -0.035 | -0.008 | 15.649 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | GLU | -1 | -0.750 | -0.844 | 15.368 | 16.397 | 16.397 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | ASP | -1 | -0.852 | -0.920 | 17.052 | 13.406 | 13.406 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | MET | 0 | 0.008 | 0.030 | 17.431 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | GLY | 0 | 0.072 | 0.023 | 15.645 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | ARG | 1 | 0.703 | 0.812 | 16.467 | -14.243 | -14.243 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | SER | 0 | -0.057 | -0.050 | 18.687 | -0.757 | -0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | GLU | -1 | -0.858 | -0.923 | 16.962 | 15.518 | 15.518 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | LEU | 0 | 0.011 | 0.009 | 16.715 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | ARG | 1 | 0.830 | 0.929 | 19.059 | -13.293 | -13.293 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | GLU | -1 | -0.867 | -0.934 | 22.400 | 11.545 | 11.545 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | ALA | 0 | 0.055 | 0.026 | 19.554 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | THR | 0 | -0.050 | -0.044 | 21.582 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | SER | 0 | -0.049 | -0.027 | 23.538 | -0.709 | -0.709 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | LEU | 0 | 0.018 | 0.022 | 23.188 | -0.566 | -0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | VAL | 0 | 0.051 | 0.023 | 22.255 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | ARG | 1 | 0.817 | 0.890 | 25.486 | -10.697 | -10.697 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | GLN | 0 | -0.012 | -0.003 | 28.702 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | ILE | 0 | 0.056 | 0.029 | 25.743 | -0.470 | -0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | CYS | 0 | -0.034 | -0.014 | 27.869 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | VAL | 0 | -0.038 | -0.015 | 30.746 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | ARG | 1 | 0.827 | 0.883 | 33.448 | -8.962 | -8.962 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | VAL | 0 | 0.029 | 0.035 | 31.062 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | ILE | 0 | 0.025 | 0.001 | 33.401 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | MET | 0 | -0.047 | -0.013 | 36.464 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | ALA | 0 | 0.037 | 0.021 | 37.485 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | MET | 0 | -0.051 | -0.008 | 35.787 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | SER | 0 | -0.067 | -0.026 | 39.330 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | ALA | 0 | -0.023 | 0.001 | 42.129 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | PRO | 0 | 0.007 | 0.022 | 41.921 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | GLU | -1 | -0.883 | -0.950 | 42.953 | 7.238 | 7.238 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | ALA | 0 | -0.006 | 0.006 | 43.651 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | PRO | 0 | 0.021 | -0.005 | 43.937 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | ASP | -1 | -0.835 | -0.907 | 42.381 | 7.394 | 7.394 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | ARG | 1 | 0.853 | 0.905 | 38.261 | -7.872 | -7.872 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | ALA | 0 | -0.041 | -0.008 | 38.713 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | ARG | 1 | 0.807 | 0.884 | 38.744 | -7.616 | -7.616 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | TRP | 0 | 0.007 | -0.018 | 36.798 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | ARG | 1 | 0.997 | 1.014 | 34.261 | -8.674 | -8.674 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | SER | 0 | 0.008 | 0.007 | 33.384 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | GLU | -1 | -0.831 | -0.891 | 33.237 | 8.793 | 8.793 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | VAL | 0 | 0.004 | 0.000 | 29.576 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | VAL | 0 | 0.027 | 0.015 | 29.018 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | SER | 0 | -0.053 | -0.008 | 28.351 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | TRP | 0 | -0.002 | -0.021 | 27.481 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | HIS | 0 | -0.032 | -0.016 | 23.069 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | ASN | 0 | -0.013 | -0.016 | 23.382 | 0.782 | 0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | LEU | 0 | 0.048 | 0.033 | 22.650 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | LEU | 0 | -0.040 | -0.012 | 20.380 | 0.500 | 0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | LEU | 0 | -0.009 | -0.006 | 18.884 | 0.925 | 0.925 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | ASP | -1 | -0.950 | -0.963 | 17.829 | 15.509 | 15.509 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | THR | 0 | -0.092 | -0.050 | 18.135 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | ILE | 0 | -0.056 | -0.029 | 14.703 | 0.805 | 0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | THR | 0 | -0.033 | -0.037 | 10.653 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | PRO | 0 | 0.038 | -0.002 | 7.614 | -0.756 | -0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | GLY | 0 | -0.018 | -0.011 | 8.996 | -1.026 | -1.026 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | MET | 0 | -0.069 | -0.012 | 9.657 | -2.274 | -2.274 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | ILE | 0 | 0.063 | 0.034 | 12.091 | -1.809 | -1.809 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | ASP | -1 | -0.939 | -0.963 | 12.231 | 21.604 | 21.604 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | ARG | 1 | 0.824 | 0.907 | 13.791 | -18.884 | -18.884 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | ILE | 0 | 0.030 | 0.025 | 16.735 | -1.167 | -1.167 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | ASP | -1 | -0.827 | -0.911 | 19.772 | 12.350 | 12.350 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | ILE | 0 | 0.020 | -0.007 | 22.452 | -0.650 | -0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | GLY | 0 | 0.010 | 0.017 | 24.909 | -0.581 | -0.581 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | VAL | 0 | -0.059 | -0.042 | 25.876 | -0.630 | -0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | ILE | 0 | -0.009 | 0.012 | 23.383 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | TRP | 0 | 0.040 | 0.015 | 27.792 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | ARG | 1 | 0.931 | 0.978 | 30.316 | -9.701 | -9.701 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | ARG | 1 | 0.844 | 0.916 | 30.146 | -10.175 | -10.175 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | ALA | 0 | 0.068 | 0.028 | 31.162 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | VAL | 0 | 0.027 | 0.008 | 33.177 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | SER | 0 | -0.105 | -0.070 | 35.762 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | GLU | -1 | -0.798 | -0.880 | 33.779 | 9.302 | 9.302 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | ALA | 0 | 0.044 | 0.026 | 36.504 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | LYS | 1 | 0.889 | 0.955 | 38.310 | -7.989 | -7.989 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | ALA | 0 | -0.017 | 0.001 | 40.926 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | ALA | 0 | 0.050 | 0.017 | 40.091 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | LEU | 0 | -0.043 | -0.021 | 40.886 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | ILE | 0 | -0.006 | -0.004 | 43.859 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | GLU | -1 | -0.988 | -0.980 | 44.350 | 7.113 | 7.113 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | ILE | 0 | -0.047 | -0.018 | 43.954 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | ASN | 0 | -0.080 | -0.036 | 47.394 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | VAL | 0 | -0.023 | -0.012 | 46.144 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | ALA | 0 | -0.009 | -0.001 | 46.716 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | PRO | 0 | 0.015 | -0.005 | 42.879 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | GLN | 0 | -0.029 | -0.027 | 39.639 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | ALA | 0 | -0.015 | -0.018 | 43.249 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | GLY | 0 | 0.003 | 0.012 | 42.184 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | LEU | 0 | -0.006 | 0.004 | 37.221 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | SER | 0 | 0.005 | 0.005 | 36.492 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | PHE | 0 | -0.008 | -0.025 | 35.393 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | GLN | 0 | -0.041 | -0.018 | 32.478 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | ALA | 0 | 0.052 | 0.019 | 28.312 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | PRO | 0 | -0.041 | 0.000 | 30.260 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | LEU | 0 | -0.020 | -0.013 | 27.055 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | PRO | 0 | 0.003 | 0.007 | 22.168 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | ALA | 0 | 0.039 | 0.002 | 20.125 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | ASP | -1 | -0.841 | -0.931 | 17.708 | 16.818 | 16.818 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | HIS | 0 | -0.036 | -0.029 | 20.172 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | PHE | 0 | -0.047 | -0.046 | 23.091 | -0.568 | -0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | LEU | 0 | -0.019 | -0.012 | 16.947 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | ASP | -1 | -0.890 | -0.928 | 19.228 | 15.037 | 15.037 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | GLU | -1 | -0.912 | -0.952 | 17.586 | 16.914 | 16.914 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | ASP | -1 | -0.956 | -0.972 | 21.579 | 12.385 | 12.385 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | PHE | 0 | -0.060 | -0.043 | 24.401 | -0.795 | -0.795 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | ASP | -1 | -0.826 | -0.899 | 26.066 | 9.509 | 9.509 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | TYR | 0 | -0.005 | -0.007 | 29.865 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | ASP | -1 | -0.828 | -0.915 | 31.731 | 8.658 | 8.658 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | ALA | 0 | 0.005 | -0.004 | 32.083 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | THR | 0 | -0.055 | -0.048 | 30.036 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | VAL | 0 | -0.029 | -0.019 | 32.246 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | ALA | 0 | -0.045 | -0.016 | 35.757 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | ARG | 1 | 0.861 | 0.949 | 27.882 | -11.004 | -11.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | LEU | 0 | -0.019 | -0.007 | 31.910 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | GLY | 0 | 0.049 | 0.023 | 36.245 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | PRO | 0 | -0.033 | -0.008 | 40.084 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |