FMODB ID: 982K2
Calculation Name: 2A4A-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2A4A
Chain ID: A
UniProt ID: Q7RMC9
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 | 256 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3481358.138737 |
---|---|
FMO2-HF: Nuclear repulsion | 3381797.294566 |
FMO2-HF: Total energy | -99560.84417 |
FMO2-MP2: Total energy | -99853.354262 |
3D Structure
Ligand structure
Ligand Interaction
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:3:ASN)
Summations of interaction energy for
fragment #1(A:3:ASN)
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. |
-42.825 | -39.178 | 14.379 | -8.225 | -9.799 | -0.029 |
Interaction energy analysis for fragmet #1(A:3:ASN)
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 | 5 | THR | 0 | 0.032 | 0.017 | 3.232 | -4.243 | -1.287 | 0.106 | -1.369 | -1.694 | 0.007 |
4 | A | 6 | GLU | -1 | -0.868 | -0.921 | 1.845 | -34.590 | -35.662 | 14.080 | -6.096 | -6.911 | -0.043 |
5 | A | 7 | LYS | 1 | 0.857 | 0.920 | 3.185 | -5.663 | -3.946 | 0.194 | -0.758 | -1.152 | 0.007 |
6 | A | 8 | PHE | 0 | 0.019 | 0.013 | 5.660 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | ALA | 0 | 0.031 | 0.025 | 7.369 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | ALA | 0 | 0.019 | -0.003 | 7.658 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | TRP | 0 | 0.044 | 0.002 | 9.342 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | SER | 0 | -0.028 | -0.028 | 11.621 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | VAL | 0 | 0.012 | 0.001 | 12.238 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | ILE | 0 | -0.005 | 0.019 | 12.807 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | CYS | 0 | -0.061 | -0.029 | 15.477 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | LEU | 0 | -0.019 | 0.003 | 16.347 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | THR | 0 | -0.039 | -0.041 | 16.964 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | ASP | -1 | -0.755 | -0.836 | 19.583 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | HIS | 0 | -0.028 | -0.017 | 20.452 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | THR | 0 | -0.070 | -0.043 | 22.121 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | PHE | 0 | 0.053 | 0.017 | 24.863 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | LEU | 0 | -0.008 | -0.006 | 27.564 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | ASP | -1 | -0.890 | -0.919 | 28.737 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | GLU | -1 | -0.771 | -0.867 | 31.705 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | ASN | 0 | -0.037 | -0.031 | 35.360 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | GLY | 0 | -0.012 | 0.021 | 33.082 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | THR | 0 | -0.038 | -0.063 | 33.306 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | GLU | -1 | -0.704 | -0.862 | 33.359 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | ASP | -1 | -0.843 | -0.915 | 31.635 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | ASP | -1 | -0.834 | -0.879 | 28.887 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | ILE | 0 | -0.012 | -0.006 | 27.774 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | ARG | 1 | 0.755 | 0.839 | 28.323 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | GLU | -1 | -0.808 | -0.868 | 23.001 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | LEU | 0 | -0.039 | -0.014 | 23.347 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | CYS | 0 | -0.021 | -0.004 | 23.674 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | ASN | 0 | 0.047 | 0.026 | 23.790 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | GLU | -1 | -0.803 | -0.898 | 19.501 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | SER | 0 | -0.046 | -0.046 | 19.381 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | VAL | 0 | -0.012 | -0.023 | 20.853 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | LYS | 1 | 0.771 | 0.869 | 18.255 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | THR | 0 | -0.021 | -0.016 | 15.202 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | CYS | 0 | -0.021 | -0.008 | 16.056 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | PRO | 0 | 0.004 | 0.031 | 13.311 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | PHE | 0 | 0.025 | 0.014 | 16.540 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | ALA | 0 | 0.033 | 0.015 | 19.117 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | ALA | 0 | -0.019 | 0.005 | 19.998 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | ALA | 0 | -0.027 | -0.019 | 22.436 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | VAL | 0 | 0.013 | 0.010 | 23.755 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | CYS | 0 | -0.112 | -0.049 | 26.245 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | VAL | 0 | 0.064 | 0.020 | 28.040 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | TYR | 0 | -0.001 | -0.039 | 30.993 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | PRO | 0 | 0.072 | 0.007 | 34.616 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | LYS | 1 | 0.810 | 0.923 | 35.998 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | PHE | 0 | -0.013 | 0.000 | 33.576 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | VAL | 0 | 0.002 | 0.013 | 34.520 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | LYS | 1 | 0.871 | 0.933 | 35.537 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | PHE | 0 | -0.015 | -0.006 | 31.756 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | ILE | 0 | 0.048 | -0.002 | 29.852 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | ASN | 0 | 0.020 | 0.007 | 33.125 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | GLU | -1 | -0.819 | -0.877 | 35.491 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | LYS | 1 | 0.841 | 0.919 | 35.222 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ILE | 0 | 0.023 | 0.016 | 29.346 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | LYS | 1 | 0.854 | 0.931 | 31.846 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | GLN | 0 | -0.094 | -0.042 | 33.459 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | GLU | -1 | -0.837 | -0.895 | 31.645 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | ILE | 0 | -0.042 | -0.018 | 26.420 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | ASN | 0 | -0.008 | 0.011 | 30.086 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | PRO | 0 | 0.003 | 0.004 | 28.497 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | PHE | 0 | 0.027 | -0.009 | 26.308 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | LYS | 1 | 0.813 | 0.913 | 22.042 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | PRO | 0 | -0.068 | -0.030 | 23.213 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | LYS | 1 | 0.891 | 0.947 | 25.623 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | ILE | 0 | 0.010 | 0.006 | 28.053 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ALA | 0 | -0.023 | -0.011 | 28.629 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | CYS | 0 | 0.025 | 0.022 | 30.635 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | VAL | 0 | -0.024 | -0.006 | 31.315 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | ILE | 0 | 0.030 | 0.007 | 33.850 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | ASN | 0 | 0.004 | 0.005 | 37.040 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | PHE | 0 | 0.002 | 0.026 | 30.715 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | PRO | 0 | 0.004 | -0.009 | 33.826 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | TYR | 0 | 0.029 | -0.018 | 35.541 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | GLY | 0 | 0.073 | 0.035 | 38.680 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | THR | 0 | -0.048 | -0.029 | 39.743 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | ASP | -1 | -0.812 | -0.890 | 42.387 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | SER | 0 | 0.000 | -0.004 | 44.692 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | MET | 0 | 0.018 | -0.005 | 46.141 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | GLU | -1 | -0.916 | -0.950 | 46.858 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | LYS | 1 | 0.852 | 0.923 | 43.100 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | VAL | 0 | 0.006 | 0.000 | 41.229 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | LEU | 0 | -0.017 | 0.006 | 43.162 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | ASN | 0 | 0.024 | 0.006 | 45.191 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | ASP | -1 | -0.870 | -0.932 | 42.130 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | THR | 0 | -0.073 | -0.064 | 39.923 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | GLU | -1 | -0.946 | -0.975 | 41.546 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | LYS | 1 | 0.876 | 0.934 | 42.300 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | ALA | 0 | -0.005 | -0.012 | 38.295 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | LEU | 0 | -0.047 | -0.036 | 38.690 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | ASP | -1 | -0.899 | -0.935 | 40.625 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | ASP | -1 | -0.909 | -0.948 | 39.022 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | GLY | 0 | 0.018 | -0.005 | 37.826 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | ALA | 0 | -0.025 | -0.010 | 34.929 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | ASP | -1 | -0.832 | -0.899 | 31.769 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | GLU | -1 | -0.789 | -0.873 | 28.821 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | ILE | 0 | 0.022 | 0.011 | 33.079 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | ASP | -1 | -0.751 | -0.858 | 29.001 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | LEU | 0 | 0.056 | 0.033 | 32.542 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | VAL | 0 | -0.049 | 0.003 | 34.334 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | ILE | 0 | 0.002 | 0.012 | 36.410 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | ASN | 0 | 0.045 | 0.007 | 38.967 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | TYR | 0 | 0.009 | -0.026 | 35.363 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | LYS | 1 | 0.895 | 0.965 | 39.364 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | LYS | 1 | 0.908 | 0.951 | 41.770 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | ILE | 0 | -0.064 | -0.034 | 39.780 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | ILE | 0 | -0.023 | -0.001 | 38.492 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | GLU | -1 | -0.953 | -0.971 | 42.791 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | ASN | 0 | -0.058 | -0.053 | 46.345 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | THR | 0 | 0.026 | 0.007 | 43.287 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | ASP | -1 | -0.854 | -0.919 | 45.608 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | GLU | -1 | -0.852 | -0.896 | 48.054 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | GLY | 0 | 0.019 | 0.012 | 44.966 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | LEU | 0 | 0.009 | 0.004 | 41.026 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | LYS | 1 | 0.852 | 0.905 | 43.881 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | GLU | -1 | -0.860 | -0.915 | 45.682 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | ALA | 0 | 0.032 | 0.017 | 40.496 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | THR | 0 | -0.032 | -0.016 | 41.938 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | LYS | 1 | 0.926 | 0.958 | 43.398 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | LEU | 0 | 0.015 | 0.009 | 41.671 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | THR | 0 | 0.013 | 0.000 | 38.570 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | GLN | 0 | 0.014 | 0.020 | 41.164 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | SER | 0 | -0.097 | -0.058 | 43.760 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | VAL | 0 | 0.064 | 0.018 | 39.632 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | LYS | 1 | 0.817 | 0.898 | 37.219 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | LYS | 1 | 0.889 | 0.943 | 41.538 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | LEU | 0 | 0.018 | 0.024 | 42.755 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | LEU | 0 | -0.027 | -0.016 | 37.439 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | THR | 0 | 0.035 | 0.010 | 39.285 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | ASN | 0 | -0.073 | -0.037 | 37.668 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | LYS | 1 | 0.859 | 0.945 | 35.311 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | ILE | 0 | -0.006 | 0.000 | 29.688 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | LEU | 0 | 0.004 | 0.005 | 33.512 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | LYS | 1 | 0.771 | 0.854 | 27.378 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | VAL | 0 | -0.012 | -0.011 | 32.004 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | ILE | 0 | -0.028 | -0.022 | 30.601 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | ILE | 0 | 0.010 | -0.011 | 31.663 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | GLU | -1 | -0.722 | -0.832 | 31.526 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | VAL | 0 | 0.006 | -0.009 | 28.106 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | GLY | 0 | -0.012 | -0.007 | 30.743 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | GLU | -1 | -0.849 | -0.926 | 31.321 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | LEU | 0 | 0.018 | 0.013 | 34.639 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | LYS | 1 | 0.769 | 0.880 | 33.389 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | THR | 0 | -0.001 | 0.002 | 34.182 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | GLU | -1 | -0.778 | -0.887 | 33.357 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | ASP | -1 | -0.809 | -0.895 | 34.779 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | LEU | 0 | 0.060 | 0.035 | 37.769 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | ILE | 0 | -0.030 | 0.011 | 31.341 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | ILE | 0 | 0.014 | 0.009 | 34.322 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | LYS | 1 | 0.858 | 0.914 | 35.806 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | THR | 0 | 0.028 | -0.011 | 36.330 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | THR | 0 | -0.038 | -0.027 | 32.687 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | LEU | 0 | -0.001 | 0.001 | 35.470 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | ALA | 0 | -0.011 | 0.016 | 38.434 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | VAL | 0 | 0.020 | 0.009 | 35.482 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | LEU | 0 | -0.008 | 0.001 | 33.818 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | ASN | 0 | -0.035 | -0.037 | 37.877 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | GLY | 0 | -0.022 | 0.002 | 40.857 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | ASN | 0 | -0.078 | -0.052 | 39.379 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | ALA | 0 | 0.045 | 0.022 | 34.989 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | ASP | -1 | -0.793 | -0.867 | 33.296 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | PHE | 0 | -0.024 | -0.014 | 25.695 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | ILE | 0 | 0.010 | 0.027 | 29.599 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | LYS | 1 | 0.831 | 0.904 | 27.131 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | THR | 0 | -0.001 | 0.002 | 25.076 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | SER | 0 | 0.018 | -0.008 | 26.277 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | THR | 0 | -0.059 | -0.054 | 28.078 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | GLY | 0 | -0.029 | -0.006 | 26.996 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | LYS | 1 | 0.809 | 0.888 | 27.710 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | VAL | 0 | 0.018 | 0.035 | 30.318 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | GLN | 0 | 0.016 | 0.005 | 29.409 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | ILE | 0 | -0.021 | 0.007 | 27.993 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | ASN | 0 | -0.007 | -0.028 | 25.055 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | ALA | 0 | 0.001 | 0.008 | 22.684 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | THR | 0 | 0.044 | 0.025 | 23.192 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | PRO | 0 | 0.040 | 0.012 | 20.434 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | SER | 0 | 0.074 | 0.044 | 22.947 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | SER | 0 | -0.052 | -0.028 | 26.081 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | VAL | 0 | 0.030 | 0.007 | 22.942 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | GLU | -1 | -0.908 | -0.964 | 24.876 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | TYR | 0 | -0.049 | -0.022 | 27.108 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | ILE | 0 | 0.036 | 0.028 | 27.917 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | ILE | 0 | -0.011 | -0.013 | 24.193 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | LYS | 1 | 0.794 | 0.884 | 28.796 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | ALA | 0 | 0.061 | 0.038 | 31.832 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 193 | ILE | 0 | 0.027 | 0.010 | 29.156 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 194 | LYS | 1 | 0.839 | 0.916 | 28.379 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 195 | GLU | -1 | -0.944 | -0.965 | 33.393 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 196 | TYR | 0 | 0.028 | 0.017 | 36.009 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 197 | ILE | 0 | -0.003 | -0.008 | 33.231 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 198 | LYS | 1 | 0.907 | 0.953 | 36.542 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 199 | ASN | 0 | -0.065 | -0.034 | 38.593 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 200 | ASN | 0 | -0.035 | 0.003 | 39.248 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | PRO | 0 | 0.054 | 0.021 | 38.579 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 202 | GLU | -1 | -0.857 | -0.941 | 37.972 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 203 | LYS | 1 | 0.836 | 0.915 | 36.294 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 204 | ASN | 0 | 0.040 | 0.018 | 32.635 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 205 | ASN | 0 | -0.082 | -0.051 | 28.617 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 206 | LYS | 1 | 0.903 | 0.971 | 31.154 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 207 | ILE | 0 | 0.016 | 0.025 | 31.169 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 208 | GLY | 0 | 0.023 | 0.013 | 27.759 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 209 | LEU | 0 | -0.065 | -0.023 | 23.801 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | LYS | 1 | 0.768 | 0.850 | 24.081 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 211 | VAL | 0 | 0.001 | 0.005 | 20.950 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | SER | 0 | 0.004 | -0.012 | 21.746 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 213 | GLY | 0 | 0.056 | 0.050 | 23.038 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 214 | GLY | 0 | 0.002 | -0.008 | 21.542 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 215 | ILE | 0 | -0.021 | -0.002 | 16.487 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 216 | SER | 0 | 0.031 | 0.016 | 15.799 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 217 | ASP | -1 | -0.816 | -0.871 | 11.128 | -1.533 | -1.533 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 218 | LEU | 0 | 0.052 | 0.000 | 6.230 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 219 | ASN | 0 | -0.012 | 0.022 | 9.101 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 220 | THR | 0 | -0.029 | -0.057 | 10.453 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 221 | ALA | 0 | -0.008 | -0.006 | 12.903 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 222 | SER | 0 | -0.029 | -0.034 | 10.507 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 223 | HIS | 0 | 0.005 | 0.010 | 12.832 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 224 | TYR | 0 | 0.049 | 0.015 | 15.079 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 225 | ILE | 0 | 0.005 | 0.019 | 14.526 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 226 | LEU | 0 | -0.024 | -0.012 | 12.731 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 227 | LEU | 0 | -0.012 | -0.005 | 17.036 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 228 | ALA | 0 | 0.031 | 0.011 | 20.316 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 229 | ARG | 1 | 0.865 | 0.911 | 14.787 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 230 | ARG | 1 | 0.883 | 0.954 | 19.317 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 231 | PHE | 0 | -0.016 | -0.006 | 22.048 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 232 | LEU | 0 | 0.008 | 0.016 | 24.562 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 233 | SER | 0 | 0.030 | 0.007 | 23.189 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 234 | SER | 0 | -0.019 | -0.003 | 25.197 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 235 | LEU | 0 | 0.007 | -0.004 | 24.381 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 236 | ALA | 0 | 0.035 | 0.010 | 20.938 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 237 | CYS | 0 | -0.038 | 0.009 | 19.815 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 238 | HIS | 0 | 0.054 | 0.033 | 20.150 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 239 | PRO | 0 | 0.091 | 0.040 | 21.260 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 240 | ASP | -1 | -0.893 | -0.946 | 23.381 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 241 | ASN | 0 | -0.049 | -0.037 | 25.265 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 242 | PHE | 0 | -0.046 | -0.022 | 18.706 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 243 | ARG | 1 | 0.721 | 0.813 | 21.728 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 244 | ILE | 0 | 0.024 | 0.015 | 16.407 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 245 | GLY | 0 | 0.000 | -0.015 | 20.620 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 246 | SER | 0 | -0.016 | -0.028 | 18.729 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 247 | SER | 0 | 0.069 | 0.045 | 20.961 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 248 | SER | 0 | 0.016 | -0.001 | 18.000 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 249 | LEU | 0 | 0.012 | 0.010 | 12.916 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 250 | VAL | 0 | 0.043 | 0.013 | 14.186 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 251 | ILE | 0 | 0.007 | 0.016 | 14.534 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 252 | LYN | 0 | 0.004 | 0.020 | 8.490 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 253 | LEU | 0 | 0.000 | -0.007 | 9.893 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 254 | ARG | 1 | 0.859 | 0.920 | 9.772 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 255 | LYS | 1 | 0.922 | 0.997 | 10.642 | 0.908 | 0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 256 | VAL | 0 | 0.035 | 0.038 | 4.793 | 0.341 | 0.387 | -0.001 | -0.002 | -0.042 | 0.000 |
255 | A | 257 | ILE | 0 | -0.021 | -0.002 | 5.895 | 0.771 | 0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 258 | SER | 0 | -0.098 | -0.060 | 7.728 | 1.017 | 1.017 | 0.000 | 0.000 | 0.000 | 0.000 |