![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: LZ9M9
Calculation Name: 5XCK-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5XCK
Chain ID: A
UniProt ID: Q9BI08
Base Structure: X-ray
Registration Date: 2023-06-26
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 | 181 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1974295.541581 |
---|---|
FMO2-HF: Nuclear repulsion | 1903409.781896 |
FMO2-HF: Total energy | -70885.759684 |
FMO2-MP2: Total energy | -71091.833638 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F028402/ligand_interaction/ligand_F028402.png)
Ligand Interaction
![ligand interaction](./Kdata/F028402/ligand_interaction/ligand_interaction_F028402.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:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-38.239 | -37.333 | 27.039 | -13.763 | -14.181 | -0.016 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | VAL | 0 | -0.009 | -0.004 | 3.863 | 0.702 | 2.027 | -0.011 | -0.581 | -0.733 | 0.002 |
4 | A | 4 | LEU | 0 | -0.009 | 0.002 | 6.429 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | VAL | 0 | 0.019 | 0.005 | 10.159 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | ILE | 0 | 0.014 | -0.008 | 13.022 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLY | 0 | 0.089 | 0.036 | 16.426 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ASP | -1 | -0.805 | -0.885 | 19.904 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PHE | 0 | 0.008 | 0.011 | 18.231 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | HIS | 0 | -0.020 | -0.010 | 24.228 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | VAL | 0 | 0.026 | 0.008 | 27.782 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PRO | 0 | 0.004 | 0.004 | 30.972 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | HIS | 0 | -0.032 | -0.021 | 34.079 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ARG | 1 | 0.940 | 0.993 | 33.483 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | SER | 0 | -0.017 | -0.012 | 32.159 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ALA | 0 | 0.016 | 0.015 | 28.554 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ALA | 0 | 0.020 | 0.010 | 26.918 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ILE | 0 | 0.022 | 0.015 | 20.393 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PRO | 0 | 0.000 | 0.008 | 22.466 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | GLN | 0 | -0.012 | -0.011 | 22.109 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | VAL | 0 | 0.050 | 0.014 | 21.019 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | PHE | 0 | -0.021 | -0.014 | 17.962 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | LEU | 0 | 0.028 | 0.018 | 17.069 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ASP | -1 | -0.824 | -0.896 | 17.595 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ARG | 1 | 0.878 | 0.953 | 9.381 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | LEU | 0 | -0.002 | 0.001 | 12.857 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ASN | 0 | -0.016 | -0.029 | 12.719 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | THR | 0 | -0.065 | -0.040 | 14.161 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | -0.020 | -0.003 | 10.666 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ARG | 1 | 0.845 | 0.903 | 1.956 | -23.364 | -26.474 | 11.611 | -4.766 | -3.735 | 0.056 |
31 | A | 31 | ILE | 0 | 0.034 | 0.025 | 6.605 | 1.117 | 1.117 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | GLN | 0 | -0.078 | -0.028 | 1.847 | -4.698 | -8.728 | 11.376 | -4.132 | -3.214 | -0.034 |
33 | A | 33 | THR | 0 | 0.006 | -0.027 | 5.085 | -0.855 | -0.773 | -0.001 | -0.003 | -0.077 | 0.000 |
34 | A | 34 | VAL | 0 | 0.005 | 0.009 | 7.360 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | LEU | 0 | 0.001 | 0.002 | 9.901 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | CYS | 0 | -0.074 | -0.027 | 12.745 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | THR | 0 | 0.023 | -0.002 | 16.252 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | GLY | 0 | 0.068 | 0.034 | 19.466 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ASN | 0 | -0.088 | -0.075 | 21.769 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | LEU | 0 | 0.020 | 0.004 | 20.243 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | CYS | 0 | -0.014 | 0.002 | 24.108 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | GLY | 0 | 0.009 | 0.001 | 26.601 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | LYS | 1 | 0.800 | 0.875 | 24.765 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | GLU | -1 | -0.802 | -0.908 | 23.731 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | -0.030 | 0.000 | 20.602 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | TYR | 0 | 0.029 | 0.018 | 18.279 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ASP | -1 | -0.817 | -0.903 | 18.963 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ILE | 0 | -0.013 | -0.001 | 18.350 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | LEU | 0 | 0.001 | -0.014 | 14.678 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ARG | 1 | 0.891 | 0.943 | 14.099 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | THR | 0 | -0.046 | -0.011 | 15.662 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | LEU | 0 | -0.047 | 0.000 | 12.267 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ALA | 0 | 0.018 | 0.003 | 9.699 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ARG | 1 | 0.847 | 0.916 | 6.992 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLU | -1 | -0.850 | -0.877 | 7.856 | -0.868 | -0.868 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | VAL | 0 | -0.014 | -0.014 | 10.567 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | HIS | 0 | -0.029 | -0.012 | 10.795 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | VAL | 0 | -0.026 | -0.030 | 14.751 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | VAL | 0 | -0.035 | 0.018 | 18.009 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | LYS | 1 | 0.819 | 0.897 | 20.854 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLY | 0 | 0.078 | 0.026 | 24.496 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | ALA | 0 | -0.057 | -0.032 | 25.457 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | PHE | 0 | -0.007 | -0.022 | 28.187 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | ASP | -1 | -0.745 | -0.837 | 24.433 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | GLU | -1 | -0.890 | -0.936 | 27.584 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | MET | 0 | -0.056 | -0.024 | 23.668 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | GLN | 0 | -0.009 | -0.016 | 26.813 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | GLY | 0 | -0.004 | -0.008 | 25.533 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | LEU | 0 | -0.040 | -0.004 | 21.037 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ASN | 0 | 0.002 | -0.008 | 20.921 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLU | -1 | -0.807 | -0.893 | 22.736 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | THR | 0 | -0.091 | -0.067 | 20.715 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | GLU | -1 | -0.843 | -0.894 | 16.592 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | VAL | 0 | -0.039 | -0.027 | 15.839 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | ILE | 0 | -0.007 | 0.013 | 9.896 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | LYS | 1 | 0.823 | 0.904 | 10.829 | 0.985 | 0.985 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ILE | 0 | 0.006 | 0.005 | 4.477 | -0.215 | -0.138 | -0.001 | -0.008 | -0.068 | 0.000 |
78 | A | 78 | GLY | 0 | 0.042 | 0.027 | 6.450 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ASN | 0 | -0.026 | -0.046 | 7.207 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | PHE | 0 | 0.007 | 0.027 | 7.880 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | LYS | 1 | 0.786 | 0.865 | 10.457 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ILE | 0 | 0.001 | -0.007 | 8.486 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLY | 0 | 0.040 | 0.025 | 13.026 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | LEU | 0 | -0.031 | -0.013 | 14.169 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | MET | 0 | 0.036 | 0.015 | 17.403 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ALA | 0 | 0.066 | 0.041 | 20.604 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | GLY | 0 | 0.026 | -0.001 | 23.094 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | HIS | 0 | -0.042 | -0.019 | 24.870 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLN | 0 | 0.033 | -0.004 | 25.246 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | VAL | 0 | -0.050 | -0.005 | 25.058 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | ILE | 0 | -0.017 | -0.002 | 28.400 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | PRO | 0 | 0.024 | -0.014 | 31.875 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | TRP | 0 | -0.026 | -0.015 | 29.492 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | GLY | 0 | 0.015 | 0.007 | 26.260 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASP | -1 | -0.841 | -0.914 | 27.055 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | ARG | 1 | 0.931 | 0.958 | 26.157 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | GLU | -1 | -0.883 | -0.938 | 26.276 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ALA | 0 | -0.022 | -0.011 | 28.075 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | LEU | 0 | -0.009 | -0.008 | 22.206 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ALA | 0 | 0.041 | 0.016 | 23.719 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ILE | 0 | -0.038 | -0.021 | 24.741 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | TYR | 0 | 0.006 | -0.008 | 23.319 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | GLN | 0 | -0.033 | -0.023 | 19.483 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | ARG | 1 | 0.915 | 0.958 | 21.254 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLN | 0 | -0.068 | -0.035 | 23.920 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | LEU | 0 | -0.002 | 0.009 | 20.022 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ASP | -1 | -0.912 | -0.932 | 20.199 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | VAL | 0 | -0.025 | 0.003 | 15.925 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ASP | -1 | -0.789 | -0.888 | 13.451 | -0.664 | -0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ILE | 0 | -0.007 | -0.001 | 10.212 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | LEU | 0 | -0.013 | 0.001 | 14.444 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ILE | 0 | -0.027 | -0.012 | 12.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | THR | 0 | -0.035 | -0.027 | 16.736 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | GLY | 0 | -0.018 | -0.025 | 19.776 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | HIS | 0 | 0.085 | 0.051 | 21.625 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | THR | 0 | 0.001 | -0.014 | 24.701 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | HIS | 0 | -0.068 | -0.034 | 24.772 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | LYS | 1 | 0.850 | 0.928 | 24.494 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | LEU | 0 | -0.027 | 0.010 | 17.078 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLU | -1 | -0.851 | -0.903 | 19.642 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | THR | 0 | 0.027 | -0.014 | 15.513 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | LYS | 1 | 0.761 | 0.851 | 18.129 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | GLU | -1 | -0.880 | -0.938 | 18.056 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | VAL | 0 | -0.045 | -0.024 | 19.733 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | GLY | 0 | 0.005 | 0.009 | 21.993 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | GLY | 0 | -0.023 | -0.010 | 19.678 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | LYS | 1 | 0.832 | 0.922 | 17.575 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | TYR | 0 | 0.018 | 0.004 | 14.187 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | PHE | 0 | -0.040 | -0.025 | 16.573 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | LEU | 0 | 0.007 | 0.005 | 12.231 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ASN | 0 | 0.050 | 0.016 | 16.680 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.039 | 0.028 | 16.061 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | GLY | 0 | 0.047 | 0.033 | 17.808 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | SER | 0 | -0.004 | -0.011 | 20.788 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ALA | 0 | 0.028 | 0.013 | 19.686 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | THR | 0 | -0.078 | -0.074 | 21.288 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | GLY | 0 | -0.004 | 0.005 | 24.903 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ALA | 0 | 0.008 | 0.013 | 26.846 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | TYR | 0 | 0.003 | -0.006 | 28.863 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | SER | 0 | 0.090 | 0.036 | 29.647 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | PRO | 0 | -0.046 | -0.028 | 31.699 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | LEU | 0 | -0.016 | 0.005 | 29.596 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | VAL | 0 | -0.056 | -0.031 | 28.378 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | ASP | -1 | -0.922 | -0.950 | 31.879 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | ASN | 0 | 0.011 | 0.016 | 30.475 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | PRO | 0 | -0.060 | -0.029 | 28.034 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | VAL | 0 | -0.003 | -0.014 | 24.408 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | PRO | 0 | -0.024 | -0.001 | 23.720 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | SER | 0 | -0.071 | -0.063 | 20.100 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.034 | -0.009 | 13.472 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | MET | 0 | 0.008 | 0.008 | 12.587 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | LEU | 0 | -0.033 | -0.016 | 8.874 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | LEU | 0 | 0.015 | 0.008 | 7.017 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | GLU | -1 | -0.891 | -0.925 | 3.406 | -1.871 | -1.204 | 0.019 | -0.176 | -0.510 | 0.000 |
155 | A | 155 | ILE | 0 | -0.034 | -0.013 | 2.970 | 0.219 | 1.551 | 0.107 | -0.442 | -0.997 | -0.003 |
156 | A | 156 | ASN | 0 | -0.002 | -0.012 | 2.445 | -9.435 | -4.992 | 3.927 | -3.656 | -4.714 | -0.037 |
157 | A | 157 | ASP | -1 | -0.870 | -0.940 | 3.674 | 0.029 | 0.149 | 0.012 | 0.001 | -0.133 | 0.000 |
158 | A | 158 | SER | 0 | -0.045 | -0.008 | 6.556 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | GLU | -1 | -0.840 | -0.908 | 7.266 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | LEU | 0 | 0.024 | 0.009 | 6.695 | -0.671 | -0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | THR | 0 | 0.024 | 0.012 | 6.855 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | ILE | 0 | -0.035 | -0.017 | 7.757 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | TYR | 0 | -0.050 | -0.051 | 7.277 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | GLU | -1 | -0.811 | -0.882 | 11.802 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | TYR | 0 | 0.002 | 0.002 | 11.885 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | THR | 0 | 0.023 | -0.005 | 17.262 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | LEU | 0 | -0.053 | -0.007 | 21.078 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | VAL | 0 | 0.011 | -0.015 | 24.160 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | ASP | -1 | -0.895 | -0.939 | 27.238 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | -0.007 | 0.006 | 28.805 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | SER | 0 | -0.055 | -0.025 | 26.354 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | VAL | 0 | 0.011 | -0.009 | 19.597 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | LYS | 1 | 0.872 | 0.941 | 21.073 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | CYS | 0 | -0.046 | -0.021 | 15.327 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | GLU | -1 | -0.846 | -0.903 | 16.634 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ARG | 1 | 0.836 | 0.874 | 13.029 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | VAL | 0 | 0.014 | 0.022 | 13.201 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | ASP | -1 | -0.852 | -0.906 | 10.962 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | PHE | 0 | 0.030 | 0.011 | 11.498 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | -0.012 | -0.015 | 11.025 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | LYS | 1 | 0.796 | 0.889 | 11.456 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |