![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: JL149
Calculation Name: 4LK5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4LK5
Chain ID: A
UniProt ID: Q73WM1
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 240 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2669789.814254 |
---|---|
FMO2-HF: Nuclear repulsion | 2584244.801502 |
FMO2-HF: Total energy | -85545.012753 |
FMO2-MP2: Total energy | -85796.147462 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030319/ligand_interaction/ligand_F030319.png)
Ligand Interaction
![ligand interaction](./Kdata/F030319/ligand_interaction/ligand_interaction_F030319.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:9:LEU)
Summations of interaction energy for
fragment #1(A:9: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. |
-10.865 | -3.919 | 6.943 | -3.246 | -10.643 | -0.023 |
Interaction energy analysis for fragmet #1(A:9: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 | 11 | PRO | 0 | 0.005 | 0.013 | 3.109 | -2.817 | -0.599 | 0.110 | -1.078 | -1.250 | -0.002 |
4 | A | 12 | VAL | 0 | 0.036 | 0.000 | 5.309 | 0.433 | 0.510 | -0.001 | -0.004 | -0.072 | 0.000 |
5 | A | 13 | ALA | 0 | -0.033 | -0.018 | 7.809 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 14 | GLY | 0 | 0.016 | 0.009 | 11.476 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 15 | LEU | 0 | -0.043 | -0.024 | 6.635 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 16 | ASP | -1 | -0.845 | -0.891 | 7.832 | -0.839 | -0.839 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 17 | VAL | 0 | -0.016 | -0.019 | 2.241 | -0.180 | -0.212 | 1.438 | -0.258 | -1.147 | 0.001 |
10 | A | 18 | THR | 0 | -0.051 | -0.023 | 5.470 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | LEU | 0 | 0.015 | 0.005 | 6.634 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 20 | SER | 0 | -0.028 | -0.023 | 8.146 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 21 | ASP | -1 | -0.907 | -0.935 | 11.921 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 22 | GLY | 0 | 0.035 | 0.026 | 12.623 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 23 | VAL | 0 | -0.026 | -0.021 | 12.245 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 24 | PHE | 0 | 0.055 | 0.020 | 2.789 | -0.740 | -0.174 | 0.262 | -0.125 | -0.703 | 0.001 |
17 | A | 25 | SER | 0 | -0.001 | -0.019 | 7.865 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | VAL | 0 | -0.014 | -0.001 | 5.433 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | THR | 0 | 0.004 | -0.005 | 8.063 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | ILE | 0 | -0.010 | 0.010 | 10.697 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | ASN | 0 | -0.058 | -0.052 | 12.308 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | ARG | 1 | 0.889 | 0.934 | 14.366 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | PRO | 0 | 0.053 | 0.028 | 17.205 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | ASP | -1 | -0.916 | -0.959 | 20.226 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | SER | 0 | -0.094 | -0.042 | 19.892 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | LEU | 0 | -0.027 | -0.019 | 21.599 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | ASN | 0 | 0.024 | -0.005 | 16.577 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 36 | SER | 0 | 0.025 | 0.045 | 17.269 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 37 | LEU | 0 | 0.025 | 0.013 | 13.119 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 38 | THR | 0 | 0.035 | 0.004 | 14.342 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 39 | VAL | 0 | 0.077 | 0.032 | 12.953 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 40 | PRO | 0 | 0.023 | 0.007 | 10.494 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | VAL | 0 | -0.003 | 0.015 | 8.785 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | ILE | 0 | -0.008 | -0.005 | 8.841 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | THR | 0 | -0.009 | -0.029 | 7.323 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | GLY | 0 | 0.021 | 0.018 | 4.793 | -0.064 | -0.023 | -0.001 | -0.002 | -0.038 | 0.000 |
37 | A | 45 | ILE | 0 | -0.027 | -0.024 | 4.128 | -0.750 | -0.580 | 0.000 | -0.038 | -0.132 | 0.000 |
38 | A | 46 | ALA | 0 | 0.004 | 0.007 | 6.175 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | ASP | -1 | -0.812 | -0.904 | 2.794 | -0.592 | -0.137 | 0.561 | -0.251 | -0.765 | -0.001 |
40 | A | 48 | ALA | 0 | -0.032 | -0.018 | 2.306 | -2.586 | -0.835 | 2.932 | -1.932 | -2.752 | -0.007 |
41 | A | 49 | MET | 0 | -0.019 | -0.010 | 3.104 | 1.627 | 0.207 | 0.051 | 1.718 | -0.349 | -0.001 |
42 | A | 50 | GLU | -1 | -0.824 | -0.893 | 5.852 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 51 | TYR | 0 | -0.081 | -0.052 | 2.604 | -3.863 | -0.837 | 1.592 | -1.261 | -3.357 | -0.014 |
44 | A | 52 | ALA | 0 | 0.035 | 0.012 | 4.630 | 0.100 | 0.194 | -0.001 | -0.015 | -0.078 | 0.000 |
45 | A | 53 | ALA | 0 | -0.036 | -0.022 | 6.245 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | THR | 0 | -0.133 | -0.071 | 7.259 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 55 | ASP | -1 | -0.788 | -0.873 | 6.391 | -0.739 | -0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 56 | PRO | 0 | -0.041 | -0.024 | 8.479 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 57 | GLU | -1 | -0.863 | -0.950 | 10.363 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | VAL | 0 | -0.052 | 0.001 | 7.226 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | LYS | 1 | 0.761 | 0.874 | 10.441 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | VAL | 0 | -0.042 | -0.008 | 12.841 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 61 | VAL | 0 | 0.020 | 0.012 | 8.980 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 62 | ARG | 1 | 0.839 | 0.913 | 10.587 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | ILE | 0 | 0.016 | 0.011 | 9.722 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | GLY | 0 | 0.059 | 0.015 | 12.025 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 65 | GLY | 0 | 0.011 | 0.014 | 13.237 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | ALA | 0 | 0.008 | 0.021 | 15.578 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | GLY | 0 | -0.008 | -0.002 | 17.175 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | ARG | 1 | 0.952 | 0.959 | 21.013 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | GLY | 0 | 0.057 | 0.020 | 21.225 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | PHE | 0 | -0.035 | 0.032 | 15.379 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 71 | SER | 0 | 0.010 | -0.034 | 16.930 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 72 | SER | 0 | -0.024 | -0.013 | 19.001 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | GLY | 0 | 0.015 | 0.030 | 19.923 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | ALA | 0 | 0.027 | 0.008 | 18.362 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | GLY | 0 | -0.012 | -0.012 | 18.728 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | ILE | 0 | -0.029 | 0.000 | 20.378 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 77 | SER | 0 | -0.026 | -0.012 | 23.171 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 88 | PRO | 0 | 0.018 | -0.006 | 19.911 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 89 | PRO | 0 | -0.004 | -0.006 | 20.684 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 90 | ASP | -1 | -0.750 | -0.849 | 21.658 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 91 | GLU | -1 | -0.902 | -0.957 | 16.736 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 92 | ILE | 0 | -0.026 | -0.016 | 16.315 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 93 | ILE | 0 | 0.009 | 0.017 | 16.584 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 94 | LEU | 0 | -0.017 | -0.001 | 16.670 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 95 | GLU | -1 | -0.757 | -0.857 | 10.430 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 96 | ILE | 0 | -0.017 | -0.007 | 12.625 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 97 | ASN | 0 | 0.002 | -0.024 | 14.790 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 98 | ARG | 1 | 0.693 | 0.831 | 6.590 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 99 | LEU | 0 | -0.003 | -0.007 | 9.265 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 100 | VAL | 0 | -0.012 | -0.010 | 11.430 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 101 | ARG | 1 | 0.810 | 0.873 | 14.462 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 102 | ALA | 0 | 0.005 | 0.015 | 9.460 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 103 | ILE | 0 | 0.012 | -0.004 | 10.799 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 104 | ALA | 0 | -0.003 | 0.002 | 13.030 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 105 | ALA | 0 | -0.003 | -0.004 | 14.116 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 106 | LEU | 0 | -0.001 | 0.013 | 9.544 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 107 | PRO | 0 | -0.034 | -0.005 | 11.992 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 108 | HIS | 0 | -0.001 | -0.011 | 10.778 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 109 | PRO | 0 | -0.037 | -0.027 | 14.343 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 110 | VAL | 0 | 0.009 | 0.011 | 12.091 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 111 | VAL | 0 | -0.022 | -0.018 | 14.206 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 112 | ALA | 0 | 0.034 | 0.014 | 14.831 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 113 | VAL | 0 | -0.052 | -0.026 | 16.162 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 114 | VAL | 0 | -0.020 | -0.015 | 17.980 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 115 | GLN | 0 | 0.075 | 0.023 | 19.288 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 116 | GLY | 0 | 0.015 | -0.001 | 22.077 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 117 | PRO | 0 | -0.083 | -0.037 | 23.252 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 118 | ALA | 0 | 0.037 | 0.019 | 21.095 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 119 | ALA | 0 | -0.019 | -0.020 | 22.026 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 120 | GLY | 0 | 0.028 | 0.016 | 21.707 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 121 | VAL | 0 | 0.041 | 0.003 | 16.735 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 122 | GLY | 0 | 0.011 | 0.016 | 17.606 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 123 | VAL | 0 | -0.023 | -0.014 | 18.537 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 124 | SER | 0 | -0.012 | -0.021 | 18.722 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 125 | ILE | 0 | -0.009 | -0.001 | 13.218 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 126 | ALA | 0 | 0.000 | 0.002 | 16.274 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 127 | LEU | 0 | -0.026 | -0.027 | 18.073 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 128 | ALA | 0 | 0.012 | 0.020 | 16.289 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 129 | CYS | 0 | -0.096 | -0.036 | 15.154 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 130 | ASP | -1 | -0.767 | -0.865 | 16.879 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 131 | VAL | 0 | -0.052 | -0.028 | 18.442 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 132 | VAL | 0 | 0.016 | 0.014 | 18.652 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 133 | LEU | 0 | -0.003 | 0.002 | 20.149 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 134 | ALA | 0 | 0.008 | -0.003 | 21.434 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 135 | SER | 0 | 0.026 | 0.018 | 24.046 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 136 | GLU | -1 | -0.885 | -0.958 | 25.892 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 137 | ASN | 0 | -0.070 | -0.038 | 25.801 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 138 | ALA | 0 | -0.073 | -0.010 | 24.857 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 139 | PHE | 0 | -0.004 | -0.024 | 26.346 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 140 | PHE | 0 | 0.034 | 0.017 | 22.436 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 141 | MET | 0 | -0.020 | -0.008 | 26.017 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 142 | LEU | 0 | 0.027 | 0.014 | 25.195 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 143 | ALA | 0 | -0.016 | -0.034 | 26.586 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 144 | PHE | 0 | 0.022 | 0.035 | 22.260 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 145 | THR | 0 | 0.050 | 0.021 | 27.528 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 146 | LYS | 1 | 0.874 | 0.945 | 30.842 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 147 | ILE | 0 | -0.024 | -0.007 | 25.882 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 148 | GLY | 0 | 0.052 | 0.028 | 30.123 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 149 | LEU | 0 | -0.060 | -0.017 | 25.074 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 150 | MET | 0 | -0.058 | -0.020 | 26.522 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 151 | PRO | 0 | -0.037 | -0.041 | 25.249 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 152 | ASP | -1 | -0.779 | -0.868 | 20.049 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 153 | GLY | 0 | 0.034 | 0.011 | 18.511 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 154 | GLY | 0 | 0.055 | 0.003 | 19.160 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 155 | ALA | 0 | -0.014 | 0.006 | 21.715 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 156 | SER | 0 | -0.080 | -0.079 | 23.738 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 157 | ALA | 0 | -0.070 | -0.032 | 25.004 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 158 | LEU | 0 | 0.006 | 0.001 | 19.755 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 159 | VAL | 0 | 0.023 | 0.018 | 24.372 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 160 | ALA | 0 | -0.052 | -0.034 | 26.933 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 161 | ALA | 0 | -0.017 | -0.010 | 26.478 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 162 | ALA | 0 | 0.001 | 0.024 | 25.928 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 163 | VAL | 0 | -0.018 | -0.008 | 28.035 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 164 | GLY | 0 | 0.023 | 0.019 | 31.238 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 165 | ARG | 1 | 0.971 | 0.964 | 33.252 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 166 | ILE | 0 | -0.018 | -0.016 | 34.566 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 167 | ARG | 1 | 0.980 | 1.021 | 33.028 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 168 | ALA | 0 | 0.052 | 0.029 | 30.415 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 169 | MET | 0 | -0.057 | -0.036 | 31.741 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 170 | GLN | 0 | -0.033 | -0.009 | 34.312 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 171 | MET | 0 | -0.002 | -0.002 | 28.060 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 172 | ALA | 0 | 0.021 | 0.012 | 30.191 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 173 | LEU | 0 | -0.033 | -0.015 | 31.138 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 174 | LEU | 0 | -0.036 | -0.011 | 34.569 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 175 | PRO | 0 | 0.008 | 0.026 | 30.815 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 176 | GLU | -1 | -0.917 | -0.961 | 32.386 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 177 | ARG | 1 | 0.851 | 0.920 | 30.638 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 178 | LEU | 0 | 0.055 | 0.043 | 29.758 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 179 | PRO | 0 | 0.027 | 0.009 | 29.720 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 180 | ALA | 0 | 0.054 | 0.020 | 27.756 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 181 | ALA | 0 | 0.017 | 0.006 | 29.161 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 182 | GLU | -1 | -0.870 | -0.928 | 32.353 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 183 | ALA | 0 | 0.017 | -0.004 | 28.082 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 184 | LEU | 0 | 0.014 | 0.011 | 28.773 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 185 | ALA | 0 | -0.038 | -0.015 | 30.479 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 186 | TRP | 0 | -0.113 | -0.103 | 31.370 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 187 | GLY | 0 | -0.007 | 0.010 | 30.270 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 188 | LEU | 0 | -0.042 | -0.019 | 25.900 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 189 | VAL | 0 | -0.010 | -0.006 | 24.122 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 190 | THR | 0 | 0.000 | 0.007 | 23.485 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 191 | ALA | 0 | -0.020 | -0.016 | 25.314 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 192 | VAL | 0 | -0.020 | -0.008 | 25.847 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 193 | TYR | 0 | -0.003 | -0.001 | 24.180 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 194 | PRO | 0 | 0.054 | 0.028 | 28.595 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 195 | ALA | 0 | -0.041 | -0.021 | 28.285 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 196 | ASP | -1 | -0.949 | -0.968 | 28.110 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 197 | GLU | -1 | -0.907 | -0.960 | 28.919 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 198 | PHE | 0 | -0.029 | -0.018 | 21.019 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 199 | GLU | -1 | -0.859 | -0.945 | 21.049 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 200 | ALA | 0 | 0.002 | 0.012 | 22.373 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 201 | GLU | -1 | -0.801 | -0.885 | 24.701 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 202 | VAL | 0 | -0.004 | -0.006 | 18.988 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 203 | ASP | -1 | -0.812 | -0.888 | 19.196 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 204 | LYS | 1 | 0.757 | 0.863 | 20.955 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 205 | VAL | 0 | -0.031 | -0.006 | 20.743 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 206 | ILE | 0 | 0.015 | 0.004 | 15.426 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 207 | ALA | 0 | 0.020 | 0.011 | 18.989 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 208 | ARG | 1 | 0.919 | 0.968 | 21.027 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 209 | LEU | 0 | -0.038 | -0.023 | 17.989 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 210 | LEU | 0 | -0.012 | -0.001 | 15.910 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 211 | SER | 0 | -0.064 | -0.036 | 18.944 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 212 | GLY | 0 | 0.005 | 0.012 | 21.620 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 213 | PRO | 0 | -0.026 | -0.015 | 21.775 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 214 | ALA | 0 | 0.104 | 0.051 | 17.669 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 215 | VAL | 0 | 0.019 | 0.001 | 19.430 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 216 | ALA | 0 | -0.012 | -0.014 | 20.999 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 217 | PHE | 0 | 0.007 | 0.010 | 19.751 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 218 | ALA | 0 | 0.077 | 0.052 | 17.776 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 219 | LYS | 1 | 0.863 | 0.928 | 18.952 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 220 | THR | 0 | -0.030 | -0.023 | 22.264 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 221 | LYS | 1 | 0.789 | 0.903 | 15.624 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 222 | LEU | 0 | 0.006 | 0.003 | 17.271 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 223 | ALA | 0 | -0.028 | -0.012 | 20.956 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 224 | ILE | 0 | 0.021 | 0.005 | 23.689 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 225 | ASN | 0 | 0.020 | 0.017 | 18.871 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 226 | ALA | 0 | -0.025 | -0.014 | 22.953 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 227 | ALA | 0 | -0.058 | -0.024 | 24.965 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 228 | THR | 0 | -0.083 | -0.059 | 25.791 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 229 | LEU | 0 | 0.007 | 0.011 | 21.174 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 230 | THR | 0 | -0.007 | -0.001 | 24.121 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 231 | GLU | -1 | -0.799 | -0.883 | 26.431 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 232 | LEU | 0 | -0.014 | 0.014 | 18.960 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 233 | ASP | -1 | -0.799 | -0.879 | 20.151 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 234 | PRO | 0 | 0.024 | 0.006 | 22.595 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 235 | ALA | 0 | -0.032 | -0.008 | 24.240 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 236 | LEU | 0 | -0.012 | -0.004 | 18.271 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 237 | GLN | 0 | -0.058 | -0.011 | 22.022 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 238 | ARG | 1 | 0.863 | 0.892 | 24.490 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 239 | GLU | -1 | -0.750 | -0.853 | 22.537 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 240 | PHE | 0 | -0.028 | -0.007 | 21.391 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 241 | ASP | -1 | -0.906 | -0.962 | 23.849 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 242 | GLY | 0 | -0.019 | -0.016 | 27.517 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 243 | GLN | 0 | 0.063 | -0.008 | 23.414 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 244 | SER | 0 | -0.045 | -0.025 | 25.437 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 245 | VAL | 0 | -0.003 | -0.007 | 26.371 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 246 | LEU | 0 | -0.015 | 0.017 | 28.494 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 247 | LEU | 0 | 0.002 | -0.009 | 22.987 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 248 | LYS | 1 | 0.696 | 0.842 | 26.226 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 249 | SER | 0 | -0.017 | -0.016 | 30.017 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 250 | PRO | 0 | -0.019 | -0.017 | 32.601 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 251 | ASP | -1 | -0.873 | -0.940 | 34.108 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 252 | PHE | 0 | 0.008 | 0.011 | 25.652 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 253 | VAL | 0 | -0.016 | 0.000 | 30.768 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 254 | GLU | -1 | -0.905 | -0.953 | 32.550 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 255 | GLY | 0 | -0.029 | -0.010 | 31.931 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 256 | ALA | 0 | -0.028 | -0.021 | 28.707 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 257 | THR | 0 | -0.081 | -0.037 | 30.236 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 258 | ALA | 0 | -0.117 | -0.051 | 32.550 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |