FMODB ID: 2J49R
Calculation Name: 1B4A-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1B4A
Chain ID: A
UniProt ID: O31408
Base Structure: X-ray
Registration Date: 2023-06-22
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 | 146 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1247890.751678 |
---|---|
FMO2-HF: Nuclear repulsion | 1189718.799257 |
FMO2-HF: Total energy | -58171.952421 |
FMO2-MP2: Total energy | -58339.404439 |
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:4:GLY)
Summations of interaction energy for
fragment #1(A:4:GLY)
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. |
-6.757 | -2.791 | 2.234 | -2.682 | -3.518 | -0.024 |
Interaction energy analysis for fragmet #1(A:4:GLY)
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 | 6 | ARG | 1 | 0.922 | 0.964 | 3.556 | -2.701 | -1.133 | 0.015 | -0.754 | -0.829 | 0.003 |
4 | A | 7 | HIS | 0 | 0.055 | -0.002 | 2.430 | -6.560 | -4.535 | 2.217 | -1.791 | -2.451 | -0.027 |
5 | A | 8 | ILE | 0 | -0.021 | -0.012 | 3.831 | 0.848 | 1.221 | 0.002 | -0.137 | -0.238 | 0.000 |
6 | A | 9 | LYS | 1 | 0.849 | 0.906 | 6.048 | 0.872 | 0.872 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | ILE | 0 | 0.029 | 0.018 | 6.823 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | ARG | 1 | 0.919 | 0.960 | 7.694 | 1.117 | 1.117 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | GLU | -1 | -0.803 | -0.874 | 10.230 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | ILE | 0 | 0.021 | 0.017 | 11.605 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | ILE | 0 | -0.017 | -0.009 | 12.397 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | MET | 0 | -0.067 | -0.035 | 13.987 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | SER | 0 | 0.004 | 0.003 | 15.788 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | ASN | 0 | -0.021 | -0.012 | 18.104 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | ASP | -1 | -0.872 | -0.941 | 19.144 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | ILE | 0 | -0.025 | 0.007 | 16.334 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | GLU | -1 | -0.800 | -0.879 | 19.351 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | THR | 0 | -0.029 | -0.012 | 20.609 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | GLN | 0 | 0.056 | 0.020 | 15.676 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | ASP | -1 | -0.829 | -0.928 | 16.453 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | GLU | -1 | -0.752 | -0.846 | 18.004 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | LEU | 0 | 0.006 | -0.002 | 11.302 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | VAL | 0 | -0.064 | -0.038 | 13.672 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | ASP | -1 | -0.810 | -0.892 | 14.733 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | ARG | 1 | 0.839 | 0.896 | 15.570 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | LEU | 0 | -0.078 | -0.036 | 9.268 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | ARG | 1 | 0.783 | 0.872 | 12.861 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | GLU | -1 | -0.899 | -0.942 | 15.384 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | ALA | 0 | -0.074 | -0.026 | 13.199 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | GLY | 0 | 0.014 | 0.009 | 13.491 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | PHE | 0 | -0.045 | -0.037 | 6.685 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | ASN | 0 | 0.015 | 0.007 | 11.547 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | VAL | 0 | -0.011 | 0.007 | 9.523 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | THR | 0 | 0.052 | 0.027 | 12.641 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | GLN | 0 | 0.088 | 0.024 | 13.492 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | ALA | 0 | 0.012 | 0.007 | 14.712 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | THR | 0 | -0.074 | -0.039 | 8.859 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | VAL | 0 | 0.070 | 0.029 | 10.129 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | SER | 0 | -0.021 | -0.013 | 11.177 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | ARG | 1 | 0.747 | 0.854 | 7.255 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | ASP | -1 | -0.761 | -0.875 | 6.888 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | ILE | 0 | -0.004 | -0.005 | 8.505 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | LYS | 1 | 0.955 | 0.982 | 11.484 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | GLU | -1 | -0.829 | -0.887 | 6.556 | -0.817 | -0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | MET | 0 | -0.069 | -0.019 | 6.997 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | GLN | 0 | -0.038 | -0.020 | 9.444 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | LEU | 0 | -0.023 | -0.004 | 11.223 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | VAL | 0 | -0.008 | 0.003 | 14.235 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | LYS | 1 | 0.792 | 0.901 | 18.022 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | VAL | 0 | -0.013 | -0.006 | 20.873 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | PRO | 0 | 0.021 | 0.019 | 23.280 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | MET | 0 | -0.011 | 0.002 | 24.865 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | ALA | 0 | 0.009 | -0.009 | 27.050 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | ASN | 0 | 0.006 | 0.002 | 29.462 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | GLY | 0 | 0.014 | 0.017 | 30.539 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | ARG | 1 | 0.836 | 0.900 | 26.839 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | TYR | 0 | 0.030 | -0.004 | 23.844 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | LYS | 1 | 0.930 | 0.984 | 18.702 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | TYR | 0 | -0.038 | -0.029 | 16.094 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | SER | 0 | -0.009 | -0.039 | 17.023 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | LEU | 0 | 0.016 | 0.016 | 11.537 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | PRO | 0 | 0.066 | 0.039 | 12.906 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | SER | 0 | 0.003 | -0.010 | 14.632 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | ASP | -1 | -0.815 | -0.883 | 16.361 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | GLN | 0 | 0.012 | -0.017 | 19.048 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | ARG | 1 | 0.871 | 0.945 | 22.198 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | PHE | 0 | 0.008 | 0.005 | 22.973 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | ASN | 0 | -0.035 | -0.027 | 22.286 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | PRO | 0 | 0.117 | 0.058 | 24.077 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | LEU | 0 | 0.075 | 0.042 | 25.311 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | GLN | 0 | 0.003 | 0.003 | 23.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | LYS | 1 | 0.831 | 0.931 | 19.347 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | LEU | 0 | 0.057 | 0.033 | 22.904 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | LYS | 1 | 0.860 | 0.936 | 26.215 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | ARG | 1 | 0.829 | 0.934 | 20.419 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | ALA | 0 | 0.091 | 0.038 | 23.108 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | LEU | 0 | 0.009 | -0.003 | 24.180 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | VAL | 0 | -0.051 | -0.032 | 25.397 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | ASP | -1 | -0.924 | -0.946 | 22.138 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | VAL | 0 | -0.061 | -0.032 | 24.713 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | PHE | 0 | 0.019 | 0.008 | 27.297 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | ILE | 0 | -0.044 | -0.009 | 30.929 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | LYS | 1 | 0.799 | 0.872 | 33.823 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | LEU | 0 | 0.004 | 0.005 | 36.186 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | ASP | -1 | -0.833 | -0.884 | 38.468 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | GLY | 0 | 0.040 | -0.001 | 41.362 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | THR | 0 | -0.043 | -0.014 | 43.992 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | GLY | 0 | 0.036 | 0.026 | 46.906 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | ASN | 0 | -0.058 | -0.040 | 45.663 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | LEU | 0 | 0.011 | 0.012 | 43.040 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | LEU | 0 | 0.003 | 0.001 | 38.428 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | VAL | 0 | -0.013 | -0.016 | 38.852 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | LEU | 0 | 0.031 | 0.021 | 31.604 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | ARG | 1 | 0.819 | 0.900 | 34.708 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | THR | 0 | 0.030 | -0.005 | 29.278 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | LEU | 0 | 0.028 | 0.017 | 26.244 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | PRO | 0 | -0.012 | -0.020 | 28.847 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | GLY | 0 | 0.007 | 0.014 | 26.369 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | ASN | 0 | -0.039 | -0.028 | 24.144 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | ALA | 0 | 0.015 | 0.021 | 26.571 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | HIS | 0 | 0.061 | 0.018 | 26.013 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | ALA | 0 | 0.005 | 0.008 | 23.718 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | ILE | 0 | -0.009 | -0.011 | 25.624 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | GLY | 0 | 0.070 | 0.027 | 28.121 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | VAL | 0 | 0.010 | 0.013 | 25.112 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | LEU | 0 | -0.076 | -0.043 | 23.286 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | LEU | 0 | -0.027 | -0.019 | 27.278 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | ASP | -1 | -0.836 | -0.900 | 30.724 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | ASN | 0 | -0.063 | -0.045 | 25.284 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | LEU | 0 | -0.102 | -0.057 | 29.118 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | ASP | -1 | -0.948 | -0.962 | 31.133 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | TRP | 0 | -0.018 | -0.007 | 32.839 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | ASP | -1 | -0.839 | -0.916 | 36.722 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | GLU | -1 | -0.853 | -0.907 | 39.320 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | ILE | 0 | -0.010 | -0.009 | 35.581 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | VAL | 0 | -0.089 | -0.051 | 39.256 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | GLY | 0 | 0.053 | 0.030 | 36.861 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | THR | 0 | -0.073 | -0.053 | 33.419 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | ILE | 0 | 0.008 | 0.004 | 35.609 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | CYS | 0 | -0.072 | -0.020 | 31.041 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | GLY | 0 | 0.052 | 0.037 | 33.736 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | ASP | -1 | -0.894 | -0.951 | 30.493 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | ASP | -1 | -0.818 | -0.887 | 30.034 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | THR | 0 | -0.031 | -0.025 | 32.303 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | CYS | 0 | -0.052 | -0.035 | 32.562 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | LEU | 0 | -0.007 | 0.009 | 34.694 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | ILE | 0 | 0.046 | 0.004 | 34.889 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | ILE | 0 | -0.002 | 0.007 | 38.189 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | CYS | 0 | 0.005 | 0.019 | 40.502 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | ARG | 1 | 0.863 | 0.925 | 40.784 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | THR | 0 | 0.003 | -0.030 | 44.989 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | PRO | 0 | 0.047 | 0.001 | 46.204 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | LYS | 1 | 0.933 | 0.975 | 47.103 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | ASP | -1 | -0.819 | -0.879 | 43.108 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | ALA | 0 | 0.057 | 0.036 | 42.384 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | LYS | 1 | 0.939 | 0.964 | 42.256 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | LYS | 1 | 0.768 | 0.870 | 41.743 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | VAL | 0 | 0.090 | 0.039 | 36.921 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | SER | 0 | 0.008 | 0.006 | 37.816 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | ASN | 0 | -0.057 | -0.040 | 38.825 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | GLN | 0 | 0.011 | 0.020 | 35.079 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | LEU | 0 | 0.020 | 0.010 | 32.634 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | LEU | 0 | 0.012 | 0.003 | 34.020 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | SER | 0 | -0.074 | -0.034 | 35.499 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | MET | 0 | -0.059 | -0.039 | 30.212 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | LEU | 0 | 0.000 | 0.012 | 30.536 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |