FMODB ID: LZR79
Calculation Name: 1UAN-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1UAN
Chain ID: A
UniProt ID: Q84BR2
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 | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 220 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2603479.698945 |
---|---|
FMO2-HF: Nuclear repulsion | 2519969.083958 |
FMO2-HF: Total energy | -83510.614987 |
FMO2-MP2: Total energy | -83758.611471 |
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: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. |
-21.767 | -12.788 | 12.964 | -8.681 | -13.259 | -0.057 |
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 | ASP | -1 | -0.767 | -0.894 | 2.529 | -11.283 | -7.795 | 3.993 | -2.754 | -4.726 | -0.022 |
4 | A | 4 | LEU | 0 | -0.032 | -0.015 | 3.565 | 1.173 | 1.241 | 0.026 | 0.120 | -0.214 | 0.000 |
5 | A | 5 | LEU | 0 | -0.010 | 0.001 | 6.894 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | VAL | 0 | -0.005 | 0.002 | 8.971 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | VAL | 0 | -0.003 | -0.002 | 11.799 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ALA | 0 | 0.051 | 0.013 | 14.011 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | -0.020 | -0.003 | 17.500 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | HIS | 0 | 0.041 | 0.025 | 20.567 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | PRO | 0 | 0.030 | 0.014 | 19.980 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ASP | -1 | -0.829 | -0.908 | 20.728 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ASP | -1 | -0.785 | -0.853 | 21.006 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLY | 0 | 0.052 | 0.014 | 17.418 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLU | -1 | -0.734 | -0.835 | 18.049 | -0.646 | -0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | LEU | 0 | -0.025 | -0.012 | 19.474 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLY | 0 | -0.022 | -0.011 | 20.383 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | CYS | 0 | -0.046 | -0.014 | 15.415 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLY | 0 | 0.061 | 0.031 | 16.280 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | GLY | 0 | 0.005 | -0.001 | 17.029 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | -0.034 | -0.057 | 13.403 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | LEU | 0 | -0.023 | -0.008 | 11.146 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ALA | 0 | -0.001 | 0.010 | 12.398 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ARG | 1 | 0.778 | 0.870 | 14.293 | 0.583 | 0.583 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ALA | 0 | 0.007 | -0.003 | 9.034 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | LYS | 1 | 0.864 | 0.945 | 9.513 | 0.986 | 0.986 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ALA | 0 | -0.038 | -0.011 | 10.920 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLU | -1 | -0.926 | -0.948 | 11.020 | -0.598 | -0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | -0.029 | -0.009 | 9.184 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.074 | -0.030 | 5.414 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | SER | 0 | -0.032 | -0.029 | 3.756 | 0.103 | 0.376 | 0.006 | -0.040 | -0.238 | 0.000 |
32 | A | 32 | THR | 0 | -0.009 | -0.028 | 5.241 | -0.982 | -0.982 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | GLY | 0 | 0.040 | 0.009 | 7.835 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ILE | 0 | -0.014 | 0.002 | 9.852 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | LEU | 0 | -0.022 | -0.016 | 10.726 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ASP | -1 | -0.807 | -0.883 | 12.807 | -0.618 | -0.618 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | LEU | 0 | -0.013 | -0.025 | 15.814 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | THR | 0 | 0.013 | 0.016 | 18.118 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ARG | 1 | 0.891 | 0.928 | 19.481 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLY | 0 | 0.010 | 0.014 | 22.486 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | GLU | -1 | -0.816 | -0.919 | 25.210 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | MET | 0 | -0.073 | -0.026 | 27.960 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLY | 0 | -0.002 | -0.004 | 29.192 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | SER | 0 | -0.067 | -0.016 | 27.658 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LYS | 1 | 0.885 | 0.923 | 29.658 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLY | 0 | 0.007 | 0.008 | 30.869 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | THR | 0 | -0.054 | -0.062 | 31.223 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | PRO | 0 | 0.023 | -0.011 | 26.968 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | GLU | -1 | -0.789 | -0.889 | 26.127 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | GLU | -1 | -0.850 | -0.888 | 26.711 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ARG | 1 | 0.872 | 0.934 | 24.418 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | GLU | -1 | -0.877 | -0.932 | 21.812 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | LYS | 1 | 0.814 | 0.894 | 22.288 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | GLU | -1 | -0.813 | -0.869 | 23.830 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | VAL | 0 | 0.025 | 0.018 | 18.301 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ALA | 0 | -0.009 | 0.017 | 19.089 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | GLU | -1 | -0.768 | -0.848 | 19.933 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ALA | 0 | 0.004 | -0.002 | 20.463 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | SER | 0 | -0.012 | -0.040 | 15.738 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.783 | 0.861 | 16.351 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ILE | 0 | -0.060 | -0.017 | 17.943 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LEU | 0 | -0.038 | -0.025 | 15.335 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | GLY | 0 | 0.005 | 0.014 | 14.085 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | LEU | 0 | -0.076 | -0.034 | 11.478 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASP | -1 | -0.796 | -0.862 | 7.827 | -1.111 | -1.111 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | -0.035 | -0.024 | 7.310 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ARG | 1 | 0.768 | 0.835 | 9.441 | 0.764 | 0.764 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | GLY | 0 | -0.012 | 0.002 | 12.137 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ASN | 0 | -0.029 | -0.045 | 12.967 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LEU | 0 | -0.053 | -0.022 | 13.257 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | -0.030 | 0.001 | 16.749 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | PHE | 0 | -0.053 | -0.038 | 17.892 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | PRO | 0 | 0.029 | 0.011 | 22.062 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ASP | -1 | -0.846 | -0.931 | 25.609 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLY | 0 | -0.008 | -0.007 | 26.455 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLY | 0 | -0.044 | -0.021 | 26.967 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | LEU | 0 | -0.039 | -0.001 | 21.243 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ALA | 0 | 0.001 | -0.023 | 23.764 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ASP | -1 | -0.812 | -0.878 | 22.065 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | VAL | 0 | 0.002 | 0.001 | 23.729 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | PRO | 0 | 0.009 | -0.017 | 22.785 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLU | -1 | -0.833 | -0.895 | 21.606 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | 0.061 | 0.027 | 20.173 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ARG | 1 | 0.866 | 0.909 | 18.340 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | LEU | 0 | -0.031 | -0.018 | 16.920 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | LYS | 1 | 0.887 | 0.932 | 16.074 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | 0.022 | 0.022 | 12.692 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ALA | 0 | 0.007 | -0.004 | 12.313 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLN | 0 | -0.017 | -0.018 | 11.305 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ALA | 0 | -0.024 | -0.020 | 9.984 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | LEU | 0 | 0.021 | 0.008 | 7.833 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ARG | 1 | 0.844 | 0.927 | 6.553 | -0.416 | -0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ARG | 1 | 0.912 | 0.974 | 6.714 | 1.000 | 1.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | LEU | 0 | -0.028 | -0.025 | 3.854 | 0.874 | 1.204 | 0.000 | -0.069 | -0.260 | 0.000 |
95 | A | 95 | ARG | 1 | 0.909 | 0.971 | 2.226 | -12.634 | -9.621 | 4.466 | -3.862 | -3.617 | -0.021 |
96 | A | 96 | PRO | 0 | 0.007 | 0.022 | 2.621 | -2.935 | -0.947 | 1.265 | -1.442 | -1.811 | -0.015 |
97 | A | 97 | ARG | 1 | 0.859 | 0.909 | 2.537 | 3.106 | 2.925 | 3.208 | -0.634 | -2.393 | 0.001 |
98 | A | 98 | VAL | 0 | -0.008 | -0.006 | 5.778 | 0.624 | 0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | VAL | 0 | 0.030 | 0.009 | 8.289 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | PHE | 0 | -0.016 | -0.012 | 10.797 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ALA | 0 | 0.027 | 0.013 | 14.053 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | PRO | 0 | 0.041 | 0.028 | 16.478 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | LEU | 0 | -0.017 | 0.010 | 20.204 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLU | -1 | -0.783 | -0.871 | 22.808 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ALA | 0 | -0.029 | -0.004 | 24.984 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ASP | -1 | -0.738 | -0.873 | 26.824 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ARG | 1 | 0.878 | 0.942 | 29.008 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | HIS | 0 | 0.005 | 0.000 | 27.570 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | PRO | 0 | 0.075 | 0.030 | 27.623 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ASP | -1 | -0.737 | -0.875 | 24.318 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | HIS | 1 | 0.736 | 0.858 | 22.959 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | THR | 0 | 0.012 | 0.006 | 22.748 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | ALA | 0 | 0.007 | 0.007 | 23.743 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ALA | 0 | 0.009 | 0.000 | 19.108 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | SER | 0 | -0.058 | -0.029 | 18.736 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ARG | 1 | 0.846 | 0.876 | 19.433 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | LEU | 0 | -0.026 | -0.004 | 18.166 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ALA | 0 | 0.004 | 0.008 | 14.951 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | VAL | 0 | 0.007 | 0.007 | 15.341 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | ALA | 0 | -0.005 | -0.005 | 17.169 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ALA | 0 | -0.002 | -0.005 | 14.050 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | VAL | 0 | 0.040 | 0.015 | 11.648 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | HIS | 0 | -0.041 | -0.013 | 13.483 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | LEU | 0 | -0.009 | -0.025 | 16.120 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ALA | 0 | 0.024 | 0.023 | 10.651 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | GLY | 0 | 0.053 | 0.037 | 12.390 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | LEU | 0 | -0.075 | -0.035 | 13.650 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ARG | 1 | 0.966 | 0.964 | 16.740 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | LYS | 1 | 0.937 | 0.953 | 17.738 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ALA | 0 | 0.024 | 0.042 | 16.917 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | PRO | 0 | -0.034 | -0.006 | 18.585 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | LEU | 0 | -0.037 | -0.029 | 14.044 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | GLU | -1 | -0.889 | -0.935 | 14.376 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | GLY | 0 | -0.019 | -0.010 | 11.607 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | GLU | -1 | -0.932 | -0.972 | 9.740 | 0.783 | 0.783 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | PRO | 0 | -0.036 | -0.021 | 10.463 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | PHE | 0 | -0.035 | -0.015 | 5.089 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ARG | 1 | 0.916 | 0.955 | 9.258 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | VAL | 0 | 0.017 | 0.020 | 8.071 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | GLU | -1 | -0.849 | -0.889 | 8.690 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | ARG | 1 | 0.802 | 0.880 | 10.341 | 0.681 | 0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | LEU | 0 | 0.005 | 0.011 | 11.533 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | PHE | 0 | -0.037 | -0.017 | 13.584 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | PHE | 0 | -0.007 | -0.019 | 16.345 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | TYR | 0 | -0.002 | -0.020 | 17.301 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | PRO | 0 | 0.006 | 0.016 | 20.170 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | GLY | 0 | 0.028 | 0.010 | 23.632 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | ASN | 0 | -0.092 | -0.078 | 25.747 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | HIS | 0 | -0.005 | 0.016 | 29.004 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PRO | 0 | 0.009 | -0.007 | 29.219 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | PHE | 0 | 0.013 | -0.001 | 26.418 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ALA | 0 | 0.022 | 0.010 | 28.355 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | PRO | 0 | -0.060 | -0.013 | 24.564 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | SER | 0 | 0.015 | 0.003 | 21.833 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | PHE | 0 | -0.031 | -0.011 | 16.363 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | LEU | 0 | -0.006 | -0.001 | 21.567 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | 0.012 | 0.015 | 16.058 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | LYS | 1 | 0.937 | 0.978 | 19.204 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | ILE | 0 | 0.032 | 0.004 | 18.106 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | SER | 0 | -0.066 | -0.079 | 20.553 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | ALA | 0 | 0.001 | 0.006 | 20.879 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | PHE | 0 | 0.036 | 0.018 | 17.384 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | ILE | 0 | -0.047 | -0.011 | 20.642 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | ASP | -1 | -0.836 | -0.927 | 23.601 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | GLN | 0 | -0.032 | -0.024 | 17.058 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | TRP | 0 | -0.076 | -0.023 | 20.573 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | GLU | -1 | -0.815 | -0.916 | 21.603 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | ALA | 0 | -0.010 | -0.002 | 23.701 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | ALA | 0 | -0.008 | -0.005 | 20.388 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | VAL | 0 | -0.004 | -0.007 | 22.393 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | LEU | 0 | -0.012 | -0.017 | 24.484 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | ALA | 0 | -0.009 | 0.010 | 24.124 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | TYR | 0 | -0.050 | -0.042 | 20.401 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | ARG | 1 | 0.980 | 0.985 | 27.218 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | SER | 0 | -0.048 | -0.039 | 29.268 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | GLN | 0 | -0.045 | -0.012 | 27.751 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | PHE | 0 | -0.038 | -0.029 | 26.252 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | THR | 0 | -0.052 | -0.008 | 31.471 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 186 | VAL | 0 | 0.006 | 0.007 | 28.677 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 187 | GLY | 0 | 0.061 | 0.017 | 31.967 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 188 | PRO | 0 | 0.058 | 0.024 | 32.132 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 189 | LYS | 1 | 0.845 | 0.894 | 33.556 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 190 | GLY | 0 | -0.004 | 0.003 | 31.704 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 191 | VAL | 0 | 0.054 | 0.021 | 27.956 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 192 | GLU | -1 | -0.784 | -0.867 | 29.580 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 193 | ALA | 0 | 0.008 | 0.004 | 31.929 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 194 | ARG | 1 | 0.896 | 0.959 | 24.917 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 195 | LYS | 1 | 0.890 | 0.936 | 27.285 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 196 | ALA | 0 | 0.014 | -0.001 | 28.630 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 197 | MET | 0 | -0.026 | -0.001 | 26.321 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 198 | ARG | 1 | 0.834 | 0.905 | 21.121 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 199 | ARG | 1 | 0.859 | 0.937 | 26.766 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 200 | TYR | 0 | -0.017 | -0.009 | 29.609 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 201 | TRP | 0 | 0.035 | -0.009 | 26.726 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 202 | GLY | 0 | 0.019 | 0.008 | 26.663 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 203 | ASN | 0 | 0.006 | 0.007 | 27.483 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 204 | TYR | 0 | -0.038 | -0.014 | 30.032 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 205 | LEU | 0 | -0.037 | -0.019 | 26.162 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 206 | GLY | 0 | -0.012 | 0.015 | 28.267 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 207 | VAL | 0 | -0.095 | -0.045 | 24.617 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 208 | ASP | -1 | -0.819 | -0.885 | 27.336 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 209 | TYR | 0 | 0.028 | 0.001 | 24.648 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 210 | ALA | 0 | -0.003 | -0.005 | 22.491 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 211 | GLU | -1 | -0.733 | -0.820 | 18.471 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 212 | PRO | 0 | -0.007 | -0.001 | 20.867 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 213 | PHE | 0 | 0.028 | 0.007 | 16.748 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 214 | VAL | 0 | 0.007 | 0.004 | 20.480 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 215 | SER | 0 | -0.001 | -0.026 | 19.171 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 216 | PRO | 0 | -0.017 | -0.004 | 19.859 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 217 | LEU | 0 | -0.009 | 0.007 | 18.860 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 218 | PRO | 0 | 0.039 | 0.034 | 21.652 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 219 | VAL | 0 | 0.017 | 0.000 | 18.151 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 220 | LEU | 0 | -0.017 | -0.006 | 16.509 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 221 | TYR | 0 | 0.017 | 0.015 | 18.034 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 222 | VAL | 0 | 0.031 | 0.014 | 19.126 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 223 | PRO | 0 | 0.012 | 0.006 | 21.567 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 224 | TRP | 0 | 0.038 | 0.022 | 23.576 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 225 | SER | 0 | -0.087 | -0.043 | 19.590 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 226 | ARG | 1 | 0.961 | 0.969 | 20.008 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 227 | ALA | 0 | 0.044 | 0.038 | 19.347 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |