![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 853LY
Calculation Name: 2IEE-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2IEE
Chain ID: A
UniProt ID: P42400
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 | 251 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3145117.553777 |
---|---|
FMO2-HF: Nuclear repulsion | 3047823.557523 |
FMO2-HF: Total energy | -97293.996254 |
FMO2-MP2: Total energy | -97578.510568 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030921/ligand_interaction/ligand_F030921.png)
Ligand Interaction
![ligand interaction](./Kdata/F030921/ligand_interaction/ligand_interaction_F030921.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:12:THR)
Summations of interaction energy for
fragment #1(A:12:THR)
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. |
-27.104 | -28.7 | 23.631 | -11.227 | -10.804 | 0.003 |
Interaction energy analysis for fragmet #1(A:12:THR)
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 | 14 | TRP | 0 | 0.006 | -0.020 | 3.861 | -1.378 | 0.345 | -0.009 | -0.952 | -0.762 | 0.003 |
4 | A | 15 | GLU | -1 | -0.761 | -0.877 | 7.028 | -0.715 | -0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 16 | GLN | 0 | 0.074 | 0.040 | 1.959 | -10.285 | -16.209 | 16.696 | -6.195 | -4.576 | -0.022 |
6 | A | 17 | ILE | 0 | -0.063 | -0.028 | 3.466 | -0.141 | 0.197 | 0.015 | -0.071 | -0.282 | 0.000 |
7 | A | 18 | LYS | 1 | 0.821 | 0.887 | 6.512 | 0.938 | 0.938 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 19 | ASP | -1 | -0.952 | -0.964 | 7.735 | -0.780 | -0.780 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 20 | LYS | 1 | 0.841 | 0.932 | 3.209 | 3.878 | 4.174 | 0.003 | -0.098 | -0.200 | 0.000 |
10 | A | 21 | GLY | 0 | 0.028 | 0.030 | 8.964 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 22 | LYS | 1 | 0.829 | 0.899 | 9.539 | 0.657 | 0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 23 | ILE | 0 | 0.015 | 0.011 | 7.329 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 24 | VAL | 0 | -0.017 | -0.002 | 7.353 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 25 | VAL | 0 | -0.023 | -0.018 | 8.258 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 26 | ALA | 0 | 0.033 | 0.014 | 10.998 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 27 | THR | 0 | -0.003 | -0.021 | 13.145 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 28 | SER | 0 | 0.005 | -0.011 | 16.842 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 29 | GLY | 0 | 0.025 | 0.025 | 20.322 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 30 | THR | 0 | -0.022 | -0.015 | 22.881 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 31 | LEU | 0 | -0.024 | -0.006 | 22.433 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 32 | TYR | 0 | 0.035 | 0.040 | 25.720 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 33 | PRO | 0 | -0.012 | -0.001 | 28.185 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 34 | THR | 0 | -0.032 | -0.045 | 22.073 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 35 | SER | 0 | -0.035 | -0.048 | 20.023 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 36 | TYR | 0 | -0.019 | -0.006 | 22.905 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 37 | HIS | 0 | 0.065 | 0.013 | 22.864 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 38 | ASP | -1 | -0.858 | -0.905 | 26.633 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 39 | THR | 0 | 0.036 | -0.001 | 29.357 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 40 | ASP | -1 | -0.968 | -0.955 | 32.224 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 41 | SER | 0 | -0.131 | -0.095 | 31.538 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 42 | GLY | 0 | 0.002 | 0.008 | 33.956 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 43 | SER | 0 | -0.065 | -0.041 | 29.575 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 44 | ASP | -1 | -0.889 | -0.941 | 27.849 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 45 | LYS | 1 | 0.809 | 0.893 | 23.521 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 46 | LEU | 0 | -0.004 | 0.014 | 18.597 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 47 | THR | 0 | -0.035 | -0.054 | 22.490 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 48 | GLY | 0 | 0.075 | 0.032 | 23.686 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 49 | TYR | 0 | -0.095 | -0.065 | 23.449 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 50 | GLU | -1 | -0.751 | -0.845 | 18.555 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 51 | VAL | 0 | 0.005 | 0.017 | 18.752 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 52 | GLU | -1 | -0.743 | -0.839 | 19.044 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 53 | VAL | 0 | -0.014 | 0.005 | 19.062 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 54 | VAL | 0 | 0.023 | -0.001 | 13.917 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 55 | ARG | 1 | 0.760 | 0.870 | 15.771 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 56 | GLU | -1 | -0.787 | -0.873 | 17.653 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 57 | ALA | 0 | 0.023 | -0.008 | 16.232 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 58 | ALA | 0 | -0.013 | -0.016 | 13.635 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 59 | LYS | 1 | 0.866 | 0.927 | 14.742 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 60 | ARG | 1 | 0.693 | 0.809 | 17.970 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 61 | LEU | 0 | -0.073 | -0.032 | 12.367 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 62 | GLY | 0 | -0.015 | 0.001 | 14.847 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 63 | LEU | 0 | -0.073 | -0.021 | 10.263 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 64 | LYS | 1 | 0.956 | 0.973 | 13.652 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 65 | VAL | 0 | -0.002 | -0.004 | 12.607 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 66 | GLU | -1 | -0.897 | -0.932 | 11.227 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 67 | PHE | 0 | 0.035 | -0.001 | 12.261 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 68 | LYS | 1 | 0.841 | 0.912 | 11.008 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 69 | GLU | -1 | -0.802 | -0.893 | 14.660 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 70 | MET | 0 | -0.043 | -0.016 | 12.736 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 71 | GLY | 0 | 0.054 | 0.025 | 18.459 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 72 | ILE | 0 | 0.022 | -0.006 | 17.913 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 73 | ASP | -1 | -0.857 | -0.924 | 18.020 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 74 | GLY | 0 | -0.017 | -0.001 | 15.830 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 75 | MET | 0 | -0.034 | -0.011 | 13.756 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 76 | LEU | 0 | 0.006 | -0.005 | 12.110 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 77 | THR | 0 | 0.029 | 0.010 | 11.171 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 78 | ALA | 0 | 0.026 | 0.035 | 9.902 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 79 | VAL | 0 | 0.009 | 0.014 | 7.525 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 80 | ASN | 0 | 0.026 | -0.006 | 6.145 | 1.383 | 1.383 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 81 | SER | 0 | -0.059 | -0.037 | 6.658 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 82 | GLY | 0 | -0.035 | -0.024 | 3.628 | 0.222 | 0.456 | 0.004 | -0.059 | -0.179 | 0.000 |
72 | A | 83 | GLN | 0 | -0.047 | -0.006 | 4.385 | -1.436 | -1.305 | -0.001 | -0.012 | -0.117 | 0.000 |
73 | A | 84 | VAL | 0 | -0.013 | -0.013 | 7.064 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 85 | ASP | -1 | -0.793 | -0.897 | 3.546 | -2.082 | -1.298 | 0.017 | -0.312 | -0.489 | -0.002 |
75 | A | 86 | ALA | 0 | -0.057 | -0.039 | 5.102 | 1.025 | 1.028 | -0.001 | -0.001 | 0.000 | 0.000 |
76 | A | 87 | ALA | 0 | 0.002 | -0.002 | 8.528 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 88 | ALA | 0 | -0.009 | 0.004 | 12.202 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 89 | ASN | 0 | 0.063 | 0.046 | 15.625 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 90 | ASP | -1 | -0.787 | -0.889 | 18.877 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 91 | ILE | 0 | -0.033 | 0.004 | 15.660 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 92 | ASP | -1 | -0.783 | -0.881 | 19.300 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 93 | VAL | 0 | -0.064 | -0.020 | 18.201 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 94 | THR | 0 | 0.044 | 0.009 | 19.749 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 95 | LYS | 1 | 0.839 | 0.890 | 19.788 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 96 | ASP | -1 | -0.794 | -0.887 | 19.604 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 97 | ARG | 1 | 0.840 | 0.901 | 16.625 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 98 | GLU | -1 | -0.815 | -0.911 | 15.288 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 99 | GLU | -1 | -0.793 | -0.882 | 15.261 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 100 | LYS | 1 | 0.775 | 0.884 | 13.804 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 101 | PHE | 0 | -0.037 | -0.013 | 9.933 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 102 | ALA | 0 | -0.021 | -0.002 | 9.043 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 103 | PHE | 0 | 0.052 | 0.021 | 11.148 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 104 | SER | 0 | -0.008 | -0.002 | 13.914 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 105 | THR | 0 | -0.022 | -0.026 | 15.318 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 106 | PRO | 0 | -0.024 | -0.013 | 19.029 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 107 | TYR | 0 | -0.034 | -0.042 | 16.857 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 108 | LYS | 1 | 0.820 | 0.919 | 22.323 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 109 | TYR | 0 | -0.032 | -0.008 | 24.032 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 110 | SER | 0 | -0.042 | -0.049 | 27.422 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 111 | TYR | 0 | 0.029 | 0.011 | 30.039 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 112 | GLY | 0 | 0.009 | 0.020 | 32.283 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 113 | THR | 0 | -0.011 | -0.028 | 34.248 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 114 | ALA | 0 | 0.019 | 0.004 | 37.868 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 115 | ILE | 0 | -0.031 | 0.009 | 39.778 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 116 | VAL | 0 | -0.024 | -0.016 | 42.525 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 117 | ARG | 1 | 0.812 | 0.885 | 46.292 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 118 | LYS | 1 | 0.780 | 0.891 | 48.788 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 119 | ASP | -1 | -0.832 | -0.905 | 50.532 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 120 | ASP | -1 | -0.764 | -0.871 | 52.955 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 121 | LEU | 0 | -0.023 | -0.003 | 48.550 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 122 | SER | 0 | -0.027 | -0.043 | 48.294 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 123 | GLY | 0 | 0.027 | 0.024 | 50.784 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 124 | ILE | 0 | -0.053 | -0.020 | 46.228 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 125 | LYS | 1 | 0.927 | 0.969 | 49.059 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 126 | THR | 0 | -0.009 | -0.020 | 45.876 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 127 | LEU | 0 | 0.073 | 0.028 | 39.342 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 128 | LYS | 1 | 0.905 | 0.951 | 43.888 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 129 | ASP | -1 | -0.806 | -0.886 | 46.721 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 130 | LEU | 0 | 0.044 | 0.008 | 42.105 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 131 | LYS | 1 | 0.975 | 1.005 | 46.462 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 132 | GLY | 0 | -0.039 | -0.019 | 48.415 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 133 | LYS | 1 | 0.792 | 0.903 | 47.241 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 134 | LYS | 1 | 0.814 | 0.910 | 47.621 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 135 | ALA | 0 | 0.040 | 0.022 | 42.136 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 136 | ALA | 0 | 0.012 | 0.008 | 41.805 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 137 | GLY | 0 | 0.062 | 0.015 | 37.862 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 138 | ALA | 0 | 0.007 | 0.016 | 33.368 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 139 | ALA | 0 | 0.089 | 0.051 | 35.032 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 140 | THR | 0 | -0.001 | 0.004 | 31.231 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 141 | THR | 0 | -0.011 | -0.021 | 30.565 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 142 | VAL | 0 | 0.058 | 0.020 | 29.373 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 143 | TYR | 0 | 0.047 | 0.017 | 29.690 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 144 | MET | 0 | -0.007 | 0.018 | 34.343 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 145 | GLU | -1 | -0.799 | -0.870 | 34.007 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 146 | VAL | 0 | -0.028 | -0.008 | 34.768 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 147 | ALA | 0 | -0.007 | -0.012 | 37.373 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 148 | ARG | 1 | 0.723 | 0.812 | 35.618 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 149 | LYS | 1 | 0.825 | 0.926 | 37.410 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 150 | TYR | 0 | -0.046 | -0.029 | 39.480 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 151 | GLY | 0 | 0.002 | -0.002 | 43.570 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 152 | ALA | 0 | -0.034 | -0.011 | 43.495 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 153 | LYS | 1 | 0.834 | 0.910 | 44.865 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 154 | GLU | -1 | -0.782 | -0.894 | 39.353 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 155 | VAL | 0 | -0.057 | -0.029 | 43.810 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 156 | ILE | 0 | -0.011 | -0.006 | 40.928 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 157 | TYR | 0 | -0.086 | -0.078 | 41.497 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 158 | ASP | -1 | -0.942 | -0.963 | 41.474 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 159 | ASN | 0 | 0.024 | 0.004 | 38.924 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 160 | ALA | 0 | -0.015 | -0.001 | 39.696 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 161 | THR | 0 | 0.057 | 0.030 | 38.947 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 162 | ASN | 0 | 0.015 | -0.013 | 34.949 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 163 | GLU | -1 | -0.812 | -0.893 | 39.188 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 164 | GLN | 0 | -0.028 | -0.011 | 42.614 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 165 | TYR | 0 | 0.002 | -0.006 | 38.561 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 166 | LEU | 0 | -0.026 | -0.004 | 40.405 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 167 | LYS | 1 | 0.896 | 0.925 | 44.153 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 168 | ASP | -1 | -0.773 | -0.836 | 46.460 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 169 | VAL | 0 | -0.029 | 0.009 | 44.883 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 170 | ALA | 0 | 0.010 | 0.001 | 47.924 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 171 | ASN | 0 | -0.021 | -0.018 | 50.036 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 172 | GLY | 0 | 0.009 | 0.019 | 51.610 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 173 | ARG | 1 | 0.848 | 0.913 | 48.786 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 174 | THR | 0 | -0.028 | -0.024 | 46.036 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 175 | ASP | -1 | -0.817 | -0.907 | 47.363 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 176 | VAL | 0 | 0.004 | 0.022 | 42.681 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 177 | ILE | 0 | 0.024 | 0.031 | 38.525 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 178 | LEU | 0 | -0.006 | 0.007 | 36.996 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 179 | ASN | 0 | 0.000 | -0.011 | 32.562 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 180 | ASP | -1 | -0.775 | -0.865 | 29.798 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 181 | TYR | 0 | 0.043 | 0.020 | 32.473 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 182 | TYR | 0 | 0.044 | 0.017 | 30.701 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 183 | LEU | 0 | 0.003 | 0.006 | 29.475 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 184 | GLN | 0 | -0.008 | 0.003 | 33.323 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 185 | THR | 0 | -0.055 | -0.043 | 35.413 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 186 | LEU | 0 | -0.022 | -0.014 | 32.222 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 187 | ALA | 0 | -0.004 | 0.002 | 36.691 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 188 | LEU | 0 | 0.001 | -0.004 | 38.978 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 189 | ALA | 0 | -0.064 | -0.034 | 38.938 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 190 | ALA | 0 | -0.024 | 0.001 | 39.357 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 191 | PHE | 0 | -0.023 | -0.006 | 41.198 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 192 | PRO | 0 | 0.028 | 0.020 | 44.454 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 193 | ASP | -1 | -0.895 | -0.956 | 46.577 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 194 | LEU | 0 | 0.007 | 0.013 | 45.813 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 195 | ASN | 0 | -0.011 | -0.011 | 49.169 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 196 | ILE | 0 | -0.010 | -0.019 | 43.383 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 197 | THR | 0 | 0.012 | -0.010 | 45.109 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 198 | ILE | 0 | -0.007 | 0.003 | 38.800 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 199 | HIS | 0 | -0.032 | -0.023 | 42.850 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 200 | PRO | 0 | 0.016 | 0.019 | 43.057 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 201 | ASP | -1 | -0.883 | -0.948 | 43.886 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 202 | ILE | 0 | -0.066 | -0.043 | 40.406 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 203 | LYS | 1 | 0.874 | 0.953 | 37.639 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 204 | TYR | 0 | -0.030 | -0.034 | 34.757 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 205 | MET | 0 | -0.012 | -0.001 | 30.258 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 206 | PRO | 0 | 0.059 | 0.036 | 30.550 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 207 | ASN | 0 | -0.039 | -0.008 | 26.077 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 208 | LYS | 1 | 0.922 | 0.959 | 21.446 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 209 | GLN | 0 | -0.023 | -0.009 | 20.872 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 210 | ALA | 0 | -0.033 | -0.017 | 17.182 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 211 | LEU | 0 | 0.021 | 0.026 | 11.130 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 212 | VAL | 0 | 0.013 | 0.008 | 11.038 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 213 | MET | 0 | -0.010 | -0.004 | 6.998 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 214 | LYS | 1 | 0.934 | 0.971 | 2.987 | -6.351 | -4.902 | 0.184 | -0.580 | -1.053 | 0.006 |
204 | A | 215 | LYS | 1 | 0.875 | 0.931 | 6.301 | -0.697 | -0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 216 | SER | 0 | 0.021 | 0.008 | 3.451 | 0.154 | 0.286 | 0.000 | -0.038 | -0.094 | 0.000 |
206 | A | 217 | ASN | 0 | -0.064 | -0.023 | 1.965 | -12.709 | -13.509 | 6.724 | -2.908 | -3.016 | 0.018 |
207 | A | 218 | ALA | 0 | 0.097 | 0.038 | 5.382 | -0.136 | -0.098 | -0.001 | -0.001 | -0.036 | 0.000 |
208 | A | 219 | ALA | 0 | -0.022 | -0.010 | 8.052 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 220 | LEU | 0 | 0.012 | 0.006 | 5.655 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 221 | GLN | 0 | 0.013 | -0.009 | 9.001 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 222 | LYS | 1 | 0.847 | 0.920 | 11.098 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 223 | LYS | 1 | 0.899 | 0.942 | 11.628 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 224 | MET | 0 | 0.052 | 0.020 | 11.519 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 225 | ASN | 0 | 0.036 | 0.018 | 14.044 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 226 | GLU | -1 | -0.887 | -0.921 | 16.686 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 227 | ALA | 0 | 0.043 | 0.033 | 16.570 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 228 | LEU | 0 | 0.036 | 0.010 | 16.876 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 229 | LYS | 1 | 0.933 | 0.967 | 19.853 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 230 | GLU | -1 | -0.909 | -0.941 | 21.747 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 231 | MET | 0 | -0.010 | 0.007 | 20.548 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 232 | SER | 0 | -0.031 | -0.003 | 23.813 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 233 | LYS | 1 | 0.905 | 0.945 | 25.846 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 234 | ASP | -1 | -0.761 | -0.828 | 26.184 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 235 | GLY | 0 | 0.017 | 0.019 | 28.407 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 236 | SER | 0 | -0.042 | -0.059 | 24.928 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 237 | LEU | 0 | -0.007 | -0.004 | 21.801 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 238 | THR | 0 | 0.020 | -0.003 | 25.734 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 239 | LYS | 1 | 0.915 | 0.961 | 28.788 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 240 | LEU | 0 | 0.034 | 0.014 | 23.506 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 241 | SER | 0 | 0.021 | -0.003 | 27.561 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 242 | LYS | 1 | 0.851 | 0.940 | 28.924 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 243 | GLN | 0 | -0.043 | -0.010 | 28.281 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 244 | PHE | 0 | 0.016 | 0.014 | 26.151 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 245 | PHE | 0 | 0.025 | -0.003 | 26.616 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 246 | ASN | 0 | 0.043 | 0.020 | 31.898 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 247 | LYS | 1 | 0.879 | 0.932 | 34.590 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 248 | ALA | 0 | 0.055 | 0.042 | 33.674 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 249 | ASP | -1 | -0.771 | -0.857 | 30.296 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 250 | VAL | 0 | 0.045 | 0.021 | 26.725 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 251 | SER | 0 | -0.047 | -0.041 | 26.175 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 252 | LYS | 1 | 0.817 | 0.897 | 26.762 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 253 | LYS | 1 | 0.845 | 0.903 | 29.389 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 254 | ILE | 0 | 0.017 | 0.025 | 30.674 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 255 | ASP | -1 | -0.913 | -0.942 | 34.146 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 256 | ALA | 0 | 0.002 | -0.009 | 36.593 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 257 | ASP | -1 | -0.924 | -0.946 | 37.720 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 258 | VAL | 0 | -0.037 | -0.025 | 34.147 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 259 | GLN | 0 | 0.034 | 0.025 | 36.883 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 260 | ASP | -1 | -0.866 | -0.935 | 33.042 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 261 | VAL | 0 | -0.081 | -0.057 | 34.136 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 262 | ASP | -1 | -0.875 | -0.923 | 32.916 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |