![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 5NJYZ
Calculation Name: 1ZK8-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1ZK8
Chain ID: A
UniProt ID: Q815X4
Base Structure: X-ray
Registration Date: 2023-09-27
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 | 177 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1712300.299912 |
---|---|
FMO2-HF: Nuclear repulsion | 1644916.637396 |
FMO2-HF: Total energy | -67383.662516 |
FMO2-MP2: Total energy | -67583.275686 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F040413/ligand_interaction/ligand_F040413.png)
Ligand Interaction
![ligand interaction](./Kdata/F040413/ligand_interaction/ligand_interaction_F040413.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:6:ILE)
Summations of interaction energy for
fragment #1(A:6:ILE)
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. |
-6.014 | -3.694 | 4.228 | -2.335 | -4.211 | 0.007 |
Interaction energy analysis for fragmet #1(A:6:ILE)
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 | 8 | LEU | 0 | -0.034 | -0.022 | 2.998 | -2.742 | -0.389 | 0.242 | -1.221 | -1.373 | -0.003 |
4 | A | 9 | THR | 0 | 0.028 | 0.005 | 4.649 | 0.080 | 0.232 | -0.001 | -0.010 | -0.140 | 0.000 |
5 | A | 10 | LEU | 0 | 0.058 | 0.025 | 6.512 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 11 | GLN | 0 | -0.049 | -0.035 | 7.356 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 12 | LYS | 1 | 1.013 | 1.022 | 2.196 | -2.515 | -2.700 | 3.987 | -1.104 | -2.698 | 0.010 |
8 | A | 13 | ILE | 0 | -0.031 | -0.003 | 6.174 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 14 | VAL | 0 | 0.000 | -0.006 | 9.074 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 15 | GLU | -1 | -0.849 | -0.918 | 6.804 | -0.522 | -0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 16 | THR | 0 | 0.008 | -0.008 | 8.058 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 17 | ALA | 0 | -0.033 | -0.025 | 10.323 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 18 | ALA | 0 | -0.002 | -0.010 | 13.054 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 19 | GLU | -1 | -0.928 | -0.950 | 10.652 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 20 | ILE | 0 | -0.026 | -0.013 | 14.010 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 21 | ALA | 0 | -0.021 | -0.013 | 16.292 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 22 | ASP | -1 | -0.833 | -0.904 | 17.527 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 23 | ALA | 0 | -0.055 | -0.001 | 18.212 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 24 | ASN | 0 | -0.057 | -0.047 | 19.580 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 25 | GLY | 0 | 0.099 | 0.063 | 21.398 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 26 | VAL | 0 | 0.000 | -0.015 | 20.710 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 27 | GLN | 0 | -0.069 | -0.032 | 21.536 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 28 | GLU | -1 | -0.892 | -0.919 | 20.438 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 29 | VAL | 0 | -0.030 | 0.016 | 16.463 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 30 | THR | 0 | 0.019 | -0.012 | 18.239 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 31 | LEU | 0 | 0.008 | -0.008 | 16.319 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 32 | ALA | 0 | -0.010 | -0.003 | 16.154 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 33 | SER | 0 | 0.011 | -0.015 | 17.250 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 34 | LEU | 0 | 0.034 | 0.008 | 11.829 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 35 | ALA | 0 | -0.035 | -0.029 | 12.296 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 36 | GLN | 0 | -0.023 | -0.007 | 13.081 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 37 | THR | 0 | 0.022 | 0.015 | 11.451 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 38 | LEU | 0 | -0.068 | -0.032 | 6.717 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 39 | GLY | 0 | -0.003 | 0.024 | 9.077 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 40 | VAL | 0 | -0.027 | 0.000 | 9.392 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 41 | ARG | 1 | 0.993 | 0.972 | 11.658 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 42 | SER | 0 | 0.060 | 0.014 | 13.854 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 43 | PRO | 0 | 0.009 | 0.007 | 16.138 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 44 | SER | 0 | -0.007 | -0.016 | 11.194 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 45 | LEU | 0 | 0.003 | -0.003 | 10.726 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 46 | TYR | 0 | -0.014 | -0.010 | 12.609 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 47 | ASN | 0 | -0.079 | -0.012 | 12.031 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 48 | HIS | 0 | -0.031 | -0.009 | 8.785 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 49 | VAL | 0 | -0.003 | 0.007 | 12.442 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 50 | LYS | 1 | 0.976 | 0.974 | 15.121 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 51 | GLY | 0 | 0.037 | 0.003 | 18.032 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 52 | LEU | 0 | -0.011 | 0.005 | 18.349 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 53 | GLN | 0 | 0.050 | 0.034 | 19.718 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 54 | ASP | -1 | -0.820 | -0.913 | 17.493 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 55 | VAL | 0 | 0.012 | 0.016 | 14.522 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 56 | ARG | 1 | 0.891 | 0.930 | 16.729 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 57 | LYS | 1 | 0.845 | 0.920 | 19.696 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 58 | ASN | 0 | -0.057 | -0.048 | 15.065 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 59 | LEU | 0 | 0.009 | 0.015 | 15.158 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 60 | GLY | 0 | 0.060 | 0.031 | 16.933 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 61 | ILE | 0 | -0.038 | -0.028 | 18.319 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 62 | TYR | 0 | -0.006 | -0.003 | 11.429 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 63 | GLY | 0 | 0.046 | 0.011 | 16.712 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 64 | ILE | 0 | 0.005 | 0.009 | 19.046 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 65 | LYS | 1 | 0.932 | 0.966 | 17.618 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 66 | LYS | 1 | 0.874 | 0.944 | 15.385 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 67 | LEU | 0 | -0.020 | -0.004 | 19.089 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 68 | HIS | 0 | -0.081 | -0.070 | 22.728 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 69 | ASN | 0 | 0.030 | 0.015 | 18.513 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 70 | ARG | 1 | 0.872 | 0.934 | 20.936 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 71 | LEU | 0 | -0.026 | -0.011 | 23.904 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 72 | GLU | -1 | -0.834 | -0.928 | 25.024 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 73 | GLU | -1 | -0.846 | -0.912 | 21.297 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 74 | ALA | 0 | -0.036 | -0.014 | 26.186 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 75 | ALA | 0 | -0.017 | -0.012 | 29.048 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 76 | GLU | -1 | -0.922 | -0.943 | 26.933 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 77 | ASP | -1 | -0.936 | -0.961 | 30.889 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 78 | LYS | 1 | 0.768 | 0.890 | 31.305 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 79 | ARG | 1 | 0.939 | 0.947 | 36.020 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 80 | MET | 0 | -0.003 | -0.003 | 38.809 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 81 | ASP | -1 | -0.732 | -0.839 | 39.475 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 82 | GLU | -1 | -0.896 | -0.944 | 37.740 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 83 | ALA | 0 | -0.002 | 0.005 | 35.167 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | ILE | 0 | -0.005 | 0.001 | 34.988 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 85 | HIS | 0 | 0.024 | 0.016 | 35.924 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 86 | ALA | 0 | 0.009 | 0.015 | 32.275 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 87 | LEU | 0 | 0.000 | -0.005 | 30.472 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 88 | GLY | 0 | 0.012 | -0.007 | 31.070 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 89 | GLU | -1 | -0.847 | -0.909 | 30.998 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 90 | ALA | 0 | -0.003 | -0.001 | 27.362 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 91 | TYR | 0 | -0.014 | -0.012 | 27.055 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 92 | VAL | 0 | 0.036 | 0.003 | 27.668 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 93 | ALA | 0 | 0.003 | 0.005 | 26.857 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 94 | PHE | 0 | -0.012 | -0.010 | 20.045 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 95 | VAL | 0 | -0.024 | -0.006 | 23.542 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 96 | ARG | 1 | 0.792 | 0.884 | 25.402 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 97 | LYS | 1 | 0.852 | 0.931 | 19.460 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 98 | HIS | 0 | -0.056 | -0.033 | 16.990 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 99 | PRO | 0 | 0.111 | 0.071 | 21.262 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | GLY | 0 | 0.040 | 0.020 | 21.101 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | LEU | 0 | -0.026 | -0.025 | 16.646 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | TYR | 0 | 0.016 | 0.000 | 19.893 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | GLU | -1 | -0.867 | -0.917 | 23.376 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | ALA | 0 | 0.003 | -0.005 | 20.429 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 105 | THR | 0 | -0.107 | -0.065 | 22.091 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 106 | PHE | 0 | -0.055 | -0.020 | 23.837 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 107 | LEU | 0 | -0.068 | -0.011 | 22.588 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 108 | ARG | 1 | 0.943 | 0.958 | 26.104 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 109 | ASP | -1 | -0.829 | -0.927 | 24.777 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 110 | GLU | -1 | -0.960 | -0.988 | 27.227 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 111 | GLU | -1 | -0.792 | -0.885 | 21.435 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 112 | VAL | 0 | -0.016 | -0.003 | 22.175 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 113 | ARG | 1 | 0.962 | 0.981 | 24.336 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 114 | LYS | 1 | 0.939 | 0.976 | 25.924 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 115 | ALA | 0 | -0.037 | -0.021 | 22.529 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 116 | GLY | 0 | 0.054 | 0.026 | 24.564 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 117 | ASP | -1 | -0.895 | -0.949 | 26.844 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 118 | GLY | 0 | -0.036 | -0.019 | 27.169 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 119 | ILE | 0 | 0.072 | 0.045 | 25.135 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 120 | VAL | 0 | -0.033 | -0.014 | 29.058 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 121 | LYS | 1 | 0.853 | 0.916 | 30.611 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 122 | LEU | 0 | 0.036 | 0.045 | 28.837 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 123 | CYS | 0 | -0.044 | -0.037 | 32.144 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 124 | LEU | 0 | 0.003 | -0.002 | 34.712 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 125 | GLN | 0 | -0.006 | 0.004 | 33.189 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 126 | VAL | 0 | 0.006 | -0.002 | 35.154 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 127 | LEU | 0 | -0.014 | -0.011 | 37.913 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 128 | GLN | 0 | 0.000 | -0.005 | 39.649 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 129 | GLN | 0 | -0.046 | -0.009 | 37.737 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 130 | TYR | 0 | -0.092 | -0.071 | 41.146 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 131 | GLY | 0 | 0.012 | 0.016 | 45.408 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 132 | LEU | 0 | -0.047 | -0.008 | 43.483 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 133 | GLU | -1 | -0.873 | -0.958 | 44.662 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 134 | GLY | 0 | -0.013 | -0.015 | 43.776 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 135 | GLU | -1 | -0.850 | -0.923 | 43.374 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 136 | ASN | 0 | 0.041 | 0.009 | 44.234 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 137 | ALA | 0 | 0.026 | 0.030 | 42.070 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 138 | LEU | 0 | -0.002 | -0.005 | 38.690 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 139 | HIS | 0 | -0.067 | -0.044 | 40.205 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 140 | ALA | 0 | 0.049 | 0.029 | 41.619 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 141 | THR | 0 | -0.059 | -0.033 | 36.218 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 142 | ARG | 1 | 0.921 | 0.961 | 36.803 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 143 | GLY | 0 | 0.041 | 0.040 | 38.043 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 144 | PHE | 0 | 0.048 | 0.025 | 33.224 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 145 | ARG | 1 | 0.973 | 0.976 | 31.064 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 146 | SER | 0 | -0.045 | -0.034 | 34.456 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 147 | ILE | 0 | -0.005 | 0.008 | 36.909 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 148 | CYS | 0 | -0.027 | -0.005 | 32.382 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 149 | HIS | 0 | 0.001 | -0.004 | 31.016 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 150 | GLY | 0 | -0.007 | 0.000 | 32.957 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 151 | PHE | 0 | 0.026 | 0.003 | 34.656 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 152 | ALA | 0 | 0.049 | 0.021 | 30.284 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 153 | SER | 0 | -0.037 | -0.011 | 31.828 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 154 | ILE | 0 | 0.000 | -0.002 | 32.793 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 155 | GLU | -1 | -0.841 | -0.901 | 32.033 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 156 | GLN | 0 | -0.034 | -0.010 | 28.067 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 157 | GLN | 0 | -0.061 | -0.027 | 31.604 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 158 | GLY | 0 | 0.006 | 0.017 | 34.092 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 159 | GLY | 0 | -0.036 | -0.023 | 36.255 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 160 | PHE | 0 | -0.048 | -0.027 | 36.776 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 161 | GLY | 0 | 0.020 | 0.012 | 40.350 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 162 | LEU | 0 | -0.018 | -0.016 | 42.814 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 163 | PRO | 0 | 0.010 | 0.029 | 43.334 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 164 | LEU | 0 | -0.053 | -0.042 | 43.589 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 165 | ASP | -1 | -0.814 | -0.909 | 39.768 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 166 | LEU | 0 | 0.032 | 0.008 | 35.497 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 167 | ASP | -1 | -0.802 | -0.903 | 34.794 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 168 | ILE | 0 | -0.047 | -0.030 | 37.503 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 169 | SER | 0 | -0.035 | -0.028 | 40.272 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 170 | LEU | 0 | -0.020 | 0.013 | 34.186 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 171 | HIS | 1 | 0.788 | 0.861 | 35.293 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 172 | VAL | 0 | 0.065 | 0.043 | 40.063 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 173 | LEU | 0 | -0.009 | 0.009 | 39.708 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 174 | LEU | 0 | -0.019 | -0.017 | 36.339 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 175 | GLU | -1 | -0.870 | -0.938 | 40.929 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 176 | THR | 0 | -0.090 | -0.042 | 44.211 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 177 | PHE | 0 | 0.005 | -0.010 | 39.943 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 178 | ILE | 0 | 0.005 | 0.007 | 40.884 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 179 | LYS | 1 | 0.826 | 0.889 | 44.554 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 180 | GLY | 0 | -0.017 | 0.003 | 47.484 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 181 | LEU | 0 | -0.072 | -0.016 | 42.506 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 182 | ARG | 1 | 0.841 | 0.925 | 45.463 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |