FMODB ID: M37ZZ
Calculation Name: 4XPU-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4XPU
Chain ID: A
UniProt ID: P68739
Base Structure: X-ray
Registration Date: 2023-06-20
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 | OptH |
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 | 208 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2427743.267827 |
---|---|
FMO2-HF: Nuclear repulsion | 2346929.098378 |
FMO2-HF: Total energy | -80814.16945 |
FMO2-MP2: Total energy | -81048.803941 |
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. |
0.675 | 0.539 | 11.562 | -3.418 | -8.008 | -0.016 |
Interaction energy analysis for fragmet #1(A:1:MET)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 3 | LEU | 0 | 0.031 | 0.005 | 2.111 | -4.076 | -1.166 | 2.140 | -1.755 | -3.295 | -0.011 |
4 | A | 4 | ALA | 0 | -0.033 | -0.029 | 1.966 | 2.133 | -1.134 | 9.396 | -2.034 | -4.095 | -0.005 |
5 | A | 5 | SER | 0 | -0.002 | -0.005 | 3.391 | 1.226 | 1.307 | 0.027 | 0.378 | -0.486 | 0.000 |
6 | A | 6 | LEU | 0 | 0.056 | 0.032 | 5.309 | 0.451 | 0.591 | -0.001 | -0.007 | -0.132 | 0.000 |
7 | A | 7 | ARG | 1 | 0.892 | 0.948 | 6.512 | 0.701 | 0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ALA | 0 | -0.002 | 0.003 | 7.275 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | GLN | 0 | 0.094 | 0.035 | 8.959 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLN | 0 | -0.023 | 0.009 | 10.925 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ILE | 0 | -0.070 | -0.046 | 12.059 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLU | -1 | -0.886 | -0.929 | 13.405 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LEU | 0 | 0.023 | 0.001 | 14.931 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ALA | 0 | -0.033 | -0.031 | 16.698 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | SER | 0 | -0.044 | -0.030 | 17.920 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | SER | 0 | -0.035 | -0.003 | 19.135 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | VAL | 0 | -0.052 | -0.006 | 21.302 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ILE | 0 | -0.019 | 0.014 | 23.539 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ARG | 1 | 0.870 | 0.913 | 23.090 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | GLU | -1 | -0.793 | -0.871 | 29.199 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ASP | -1 | -0.728 | -0.808 | 32.298 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ARG | 1 | 0.828 | 0.890 | 29.596 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | LEU | 0 | 0.013 | 0.010 | 34.109 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ASP | -1 | -0.843 | -0.919 | 35.229 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LYS | 1 | 0.806 | 0.889 | 37.886 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | ASP | -1 | -0.912 | -0.924 | 40.430 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | PRO | 0 | -0.030 | -0.037 | 42.211 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | PRO | 0 | -0.008 | -0.008 | 39.570 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ASP | -1 | -0.832 | -0.902 | 41.633 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.073 | -0.043 | 39.676 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ILE | 0 | -0.024 | 0.002 | 37.539 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ALA | 0 | 0.048 | 0.004 | 33.960 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | GLY | 0 | -0.051 | -0.014 | 33.807 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ALA | 0 | -0.018 | -0.018 | 29.000 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ASP | -1 | -0.846 | -0.926 | 29.142 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | -0.010 | -0.012 | 23.583 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | GLY | 0 | -0.013 | 0.001 | 25.045 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | PHE | 0 | -0.067 | -0.034 | 19.843 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | GLU | -1 | -0.769 | -0.879 | 24.971 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLN | 0 | 0.008 | -0.011 | 25.600 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | GLY | 0 | 0.011 | 0.009 | 25.065 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | GLY | 0 | -0.028 | -0.011 | 21.386 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLU | -1 | -0.892 | -0.931 | 20.857 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | VAL | 0 | -0.015 | 0.002 | 22.586 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | -0.044 | -0.013 | 21.533 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | ARG | 1 | 0.904 | 0.938 | 23.922 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ALA | 0 | 0.019 | 0.004 | 26.218 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ALA | 0 | -0.037 | -0.005 | 28.161 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.019 | -0.007 | 28.570 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | VAL | 0 | -0.017 | -0.014 | 33.016 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | LEU | 0 | 0.040 | 0.024 | 36.145 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | LEU | 0 | -0.037 | -0.021 | 38.636 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | LYS | 1 | 0.948 | 0.995 | 41.382 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | -0.032 | 0.021 | 42.320 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | PRO | 0 | 0.045 | -0.002 | 44.381 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | SER | 0 | -0.063 | -0.035 | 46.551 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.024 | -0.027 | 42.456 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | GLU | -1 | -0.899 | -0.946 | 44.392 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | LEU | 0 | -0.017 | -0.007 | 40.817 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | VAL | 0 | -0.013 | -0.009 | 42.135 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLU | -1 | -0.794 | -0.866 | 38.528 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | TYR | 0 | -0.008 | -0.002 | 37.374 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | LYS | 1 | 0.877 | 0.952 | 34.323 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | VAL | 0 | 0.001 | -0.002 | 31.880 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ALA | 0 | 0.041 | 0.033 | 28.428 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ARG | 1 | 0.820 | 0.883 | 27.754 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ILE | 0 | 0.012 | 0.013 | 21.845 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ALA | 0 | 0.020 | 0.015 | 21.992 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | THR | 0 | -0.058 | -0.047 | 17.661 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | THR | 0 | 0.018 | 0.012 | 15.684 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | MET | 0 | 0.011 | 0.021 | 10.287 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | PRO | 0 | 0.070 | 0.041 | 11.610 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | TYR | 0 | -0.005 | -0.026 | 13.049 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ILE | 0 | 0.052 | 0.035 | 7.972 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | PRO | 0 | 0.024 | 0.003 | 11.518 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLY | 0 | -0.042 | -0.023 | 11.759 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | PHE | 0 | 0.024 | -0.004 | 8.454 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | LEU | 0 | -0.009 | 0.012 | 12.953 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | SER | 0 | 0.017 | -0.035 | 16.314 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | PHE | 0 | 0.015 | -0.004 | 12.531 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ARG | 1 | 0.847 | 0.934 | 14.719 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLU | -1 | -0.877 | -0.953 | 17.016 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | TYR | 0 | 0.040 | 0.010 | 18.411 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | PRO | 0 | 0.013 | -0.002 | 18.193 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | ALA | 0 | 0.035 | 0.030 | 21.091 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | LEU | 0 | -0.010 | -0.011 | 23.114 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | 0.001 | 0.010 | 22.456 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ALA | 0 | 0.037 | 0.015 | 25.267 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ALA | 0 | -0.007 | -0.016 | 27.075 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | TRP | 0 | 0.029 | 0.003 | 28.383 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | GLU | -1 | -0.959 | -0.988 | 27.347 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | MET | 0 | -0.072 | -0.013 | 30.886 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | LEU | 0 | -0.102 | -0.040 | 33.324 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | SER | 0 | -0.087 | -0.086 | 35.582 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | GLN | 0 | 0.009 | -0.010 | 38.209 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | LYS | 1 | 0.894 | 0.963 | 32.033 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | PRO | 0 | -0.037 | -0.001 | 33.869 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ASP | -1 | -0.760 | -0.897 | 35.290 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | LEU | 0 | -0.047 | -0.026 | 33.720 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | VAL | 0 | 0.001 | 0.003 | 30.015 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | PHE | 0 | -0.031 | -0.020 | 31.955 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | VAL | 0 | 0.033 | -0.005 | 25.962 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ASP | -1 | -0.854 | -0.925 | 29.436 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLY | 0 | 0.018 | 0.006 | 25.917 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | HIS | 1 | 0.743 | 0.848 | 23.513 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | GLY | 0 | 0.086 | 0.061 | 24.080 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ILE | 0 | 0.072 | 0.031 | 22.968 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | SER | 0 | -0.003 | 0.041 | 23.446 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | HIS | 0 | 0.057 | -0.005 | 16.490 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | PRO | 0 | -0.050 | -0.030 | 17.675 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ARG | 1 | 0.814 | 0.895 | 10.886 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ARG | 1 | 0.818 | 0.912 | 17.135 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | LEU | 0 | 0.063 | 0.030 | 16.063 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | GLY | 0 | -0.056 | -0.014 | 18.368 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | VAL | 0 | 0.069 | 0.021 | 20.727 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.004 | 0.009 | 21.634 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | SER | 0 | 0.009 | -0.007 | 21.787 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | HIS | 0 | -0.010 | 0.050 | 15.318 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | PHE | 0 | 0.020 | -0.005 | 20.531 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.031 | 0.014 | 23.304 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | LEU | 0 | -0.029 | -0.011 | 19.937 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | LEU | 0 | -0.043 | -0.029 | 18.156 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | VAL | 0 | -0.024 | -0.005 | 22.364 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ASP | -1 | -0.876 | -0.927 | 25.823 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | 0.010 | 0.005 | 27.411 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | PRO | 0 | 0.006 | 0.040 | 29.471 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | THR | 0 | -0.017 | -0.038 | 27.506 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ILE | 0 | -0.037 | -0.009 | 29.787 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | GLY | 0 | 0.017 | 0.009 | 28.032 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | VAL | 0 | -0.020 | -0.011 | 28.857 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ALA | 0 | 0.024 | 0.019 | 27.898 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | LYS | 1 | 0.884 | 0.930 | 29.860 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | LYS | 1 | 0.946 | 0.963 | 28.555 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | ARG | 1 | 0.953 | 0.989 | 27.019 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | LEU | 0 | -0.035 | -0.006 | 21.205 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | CYS | 0 | -0.044 | -0.016 | 22.442 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | GLY | 0 | 0.101 | 0.057 | 24.893 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | LYS | 1 | 0.891 | 0.926 | 27.481 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | PHE | 0 | 0.035 | 0.014 | 31.119 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | GLU | -1 | -0.881 | -0.932 | 34.558 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | PRO | 0 | -0.068 | -0.038 | 37.722 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | LEU | 0 | 0.003 | 0.014 | 38.272 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | SER | 0 | 0.062 | 0.038 | 41.340 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | SER | 0 | -0.044 | -0.038 | 44.085 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | GLU | -1 | -0.817 | -0.910 | 45.914 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | PRO | 0 | -0.062 | -0.048 | 45.158 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | GLY | 0 | 0.004 | -0.002 | 44.168 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | ALA | 0 | 0.015 | 0.033 | 42.884 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | LEU | 0 | -0.011 | -0.024 | 38.778 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | ALA | 0 | 0.030 | 0.027 | 37.659 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | PRO | 0 | 0.027 | 0.021 | 34.907 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | LEU | 0 | -0.089 | -0.043 | 28.090 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | MET | 0 | 0.016 | 0.009 | 30.812 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | ASP | -1 | -0.831 | -0.941 | 24.146 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | LYS | 1 | 0.863 | 0.940 | 21.438 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | GLY | 0 | 0.028 | 0.022 | 27.007 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | GLU | -1 | -0.859 | -0.921 | 25.616 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | GLN | 0 | 0.007 | -0.009 | 29.459 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | LEU | 0 | -0.050 | -0.025 | 25.055 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | ALA | 0 | -0.022 | -0.031 | 28.511 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TRP | 0 | -0.001 | 0.002 | 31.038 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | VAL | 0 | -0.055 | -0.015 | 33.165 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | TRP | 0 | 0.099 | 0.040 | 35.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | ARG | 1 | 0.807 | 0.903 | 38.493 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | SER | 0 | -0.022 | -0.017 | 40.131 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | LYS | 1 | 0.917 | 0.946 | 41.869 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | ALA | 0 | 0.047 | 0.020 | 43.761 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | ARG | 1 | 0.950 | 0.961 | 44.989 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | CYS | 0 | -0.020 | 0.023 | 40.601 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | ASN | 0 | 0.012 | -0.001 | 36.503 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | PRO | 0 | 0.024 | 0.024 | 35.874 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | LEU | 0 | -0.035 | -0.005 | 34.323 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | PHE | 0 | -0.021 | -0.025 | 30.219 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | ILE | 0 | 0.023 | 0.023 | 30.760 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | ALA | 0 | -0.009 | -0.011 | 28.067 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | THR | 0 | 0.012 | 0.036 | 28.186 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | GLY | 0 | 0.017 | -0.007 | 26.195 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | HIS | 0 | 0.045 | 0.002 | 25.517 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | ARG | 1 | 0.824 | 0.926 | 27.436 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | VAL | 0 | 0.022 | 0.020 | 30.472 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | SER | 0 | -0.008 | -0.024 | 31.355 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | VAL | 0 | 0.006 | -0.018 | 31.770 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | ASP | -1 | -0.825 | -0.909 | 33.292 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | SER | 0 | -0.028 | -0.070 | 36.328 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | ALA | 0 | -0.036 | -0.010 | 33.000 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | LEU | 0 | -0.031 | -0.019 | 35.029 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ALA | 0 | 0.019 | 0.018 | 37.451 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | TRP | 0 | 0.049 | 0.013 | 37.173 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | VAL | 0 | 0.002 | -0.013 | 35.400 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | GLN | 0 | -0.034 | -0.030 | 38.454 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ARG | 1 | 0.913 | 0.976 | 41.876 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | CYS | 0 | -0.014 | 0.007 | 39.823 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | MET | 0 | -0.051 | 0.006 | 39.072 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | LYS | 1 | 1.056 | 1.028 | 43.425 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | -0.003 | 0.001 | 46.071 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | TYR | 0 | -0.063 | -0.031 | 42.470 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ARG | 1 | 0.852 | 0.915 | 34.622 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | LEU | 0 | 0.009 | 0.027 | 35.140 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | PRO | 0 | 0.042 | 0.023 | 36.562 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | GLU | -1 | -0.765 | -0.885 | 38.391 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | PRO | 0 | 0.056 | 0.035 | 35.960 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | THR | 0 | 0.037 | -0.002 | 32.463 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ARG | 1 | 0.796 | 0.900 | 35.087 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | TRP | 0 | 0.008 | -0.009 | 37.938 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | ALA | 0 | -0.020 | -0.007 | 33.051 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ASP | -1 | -0.822 | -0.919 | 32.973 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | ALA | 0 | -0.117 | -0.043 | 34.853 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | VAL | 0 | -0.066 | -0.003 | 35.187 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |