FMODB ID: 17NKZ
Calculation Name: 2CE3-F-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2CE3
Chain ID: F
UniProt ID: P9WPC5
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 | 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 | 167 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1660877.778027 |
---|---|
FMO2-HF: Nuclear repulsion | 1595298.981194 |
FMO2-HF: Total energy | -65578.796834 |
FMO2-MP2: Total energy | -65766.500272 |
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(F:15:SER)
Summations of interaction energy for
fragment #1(F:15:SER)
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. |
-45.098 | -45.226 | 25.098 | -14.604 | -10.365 | -0.055 |
Interaction energy analysis for fragmet #1(F:15:SER)
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 | F | 17 | THR | 0 | 0.015 | -0.007 | 2.773 | -4.841 | -0.713 | 0.786 | -2.223 | -2.690 | 0.015 |
4 | F | 18 | ASP | -1 | -0.819 | -0.879 | 1.609 | -40.015 | -44.890 | 24.300 | -12.166 | -7.259 | -0.070 |
5 | F | 19 | SER | 0 | -0.024 | 0.001 | 3.686 | 0.285 | 0.904 | 0.012 | -0.215 | -0.416 | 0.000 |
6 | F | 20 | VAL | 0 | -0.018 | -0.016 | 5.630 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | F | 21 | TYR | 0 | 0.007 | 0.000 | 6.173 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | F | 22 | GLU | -1 | -0.911 | -0.940 | 7.832 | -1.480 | -1.480 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | F | 23 | ARG | 1 | 0.952 | 0.964 | 9.504 | 0.863 | 0.863 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | F | 24 | LEU | 0 | -0.032 | -0.018 | 11.091 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | F | 25 | LEU | 0 | 0.020 | 0.015 | 12.257 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | F | 26 | SER | 0 | -0.036 | -0.020 | 13.515 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | F | 27 | GLU | -1 | -1.006 | -0.988 | 15.805 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | F | 28 | ARG | 1 | 0.754 | 0.851 | 17.576 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | F | 29 | ILE | 0 | -0.030 | -0.005 | 15.716 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | F | 30 | ILE | 0 | 0.019 | 0.010 | 14.123 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | F | 31 | PHE | 0 | 0.012 | -0.011 | 12.248 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | F | 32 | LEU | 0 | 0.007 | 0.012 | 13.920 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | F | 33 | GLY | 0 | 0.001 | -0.007 | 13.313 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | F | 34 | SER | 0 | -0.013 | -0.014 | 13.294 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | F | 35 | GLU | -1 | -0.911 | -0.912 | 15.344 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | F | 36 | VAL | 0 | 0.006 | -0.005 | 16.865 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | F | 37 | ASN | 0 | -0.006 | -0.022 | 15.825 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | F | 38 | ASP | -1 | -0.836 | -0.950 | 18.834 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | F | 39 | GLU | -1 | -0.908 | -0.943 | 14.592 | -0.507 | -0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | F | 40 | ILE | 0 | -0.057 | -0.020 | 12.266 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | F | 41 | ALA | 0 | 0.046 | 0.026 | 15.040 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | F | 42 | ASN | 0 | -0.004 | 0.002 | 16.850 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | F | 43 | ARG | 1 | 0.952 | 0.967 | 10.085 | 1.010 | 1.010 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | F | 44 | LEU | 0 | -0.032 | -0.010 | 14.374 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | F | 45 | CYS | 0 | -0.031 | -0.011 | 16.115 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | F | 46 | ALA | 0 | 0.011 | 0.000 | 15.728 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | F | 47 | GLN | 0 | -0.051 | -0.034 | 12.611 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | F | 48 | ILE | 0 | 0.016 | 0.011 | 16.230 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | F | 49 | LEU | 0 | -0.007 | -0.009 | 19.756 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | F | 50 | LEU | 0 | -0.021 | 0.002 | 15.488 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | F | 51 | LEU | 0 | 0.027 | 0.016 | 17.287 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | F | 52 | ALA | 0 | 0.010 | 0.006 | 20.394 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | F | 53 | ALA | 0 | -0.077 | -0.028 | 22.481 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | F | 54 | GLU | -1 | -0.958 | -0.983 | 17.952 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | F | 55 | ASP | -1 | -0.824 | -0.901 | 22.784 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | F | 56 | ALA | 0 | 0.027 | 0.025 | 25.187 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | F | 57 | SER | 0 | -0.109 | -0.056 | 27.791 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | F | 58 | LYS | 1 | 0.863 | 0.915 | 24.402 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | F | 59 | ASP | -1 | -0.803 | -0.875 | 25.088 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | F | 60 | ILE | 0 | 0.009 | 0.020 | 19.628 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | F | 61 | SER | 0 | -0.040 | -0.019 | 19.899 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | F | 62 | LEU | 0 | 0.037 | 0.017 | 17.746 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | F | 63 | TYR | 0 | -0.013 | -0.013 | 16.752 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | F | 64 | ILE | 0 | -0.010 | 0.003 | 17.182 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | F | 65 | ASN | 0 | -0.021 | -0.022 | 16.387 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | F | 66 | SER | 0 | -0.006 | -0.014 | 17.096 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | F | 67 | PRO | 0 | 0.011 | -0.023 | 18.942 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | F | 68 | GLY | 0 | 0.012 | 0.024 | 20.935 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | F | 69 | GLY | 0 | 0.011 | 0.005 | 21.201 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | F | 70 | SER | 0 | -0.009 | 0.001 | 22.754 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | F | 71 | ILE | 0 | 0.061 | 0.017 | 24.497 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | F | 72 | SER | 0 | 0.046 | 0.018 | 26.456 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | F | 73 | ALA | 0 | -0.020 | 0.002 | 21.421 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | F | 74 | GLY | 0 | 0.030 | -0.007 | 22.776 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | F | 75 | MET | 0 | -0.015 | -0.008 | 24.084 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | F | 76 | ALA | 0 | 0.058 | 0.050 | 23.344 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | F | 77 | ILE | 0 | -0.016 | -0.006 | 19.377 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | F | 78 | TYR | 0 | 0.023 | -0.001 | 22.663 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | F | 79 | ASP | -1 | -0.892 | -0.951 | 25.895 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | F | 80 | THR | 0 | -0.059 | -0.035 | 21.896 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | F | 81 | MET | 0 | -0.073 | -0.039 | 23.370 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | F | 82 | VAL | 0 | 0.000 | 0.012 | 25.421 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | F | 83 | LEU | 0 | -0.082 | -0.032 | 26.263 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | F | 84 | ALA | 0 | -0.040 | -0.026 | 24.808 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | F | 85 | PRO | 0 | -0.011 | -0.005 | 26.881 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | F | 86 | CYS | 0 | -0.062 | -0.009 | 25.462 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | F | 87 | ASP | -1 | -0.733 | -0.840 | 27.457 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | F | 88 | ILE | 0 | -0.018 | -0.005 | 22.609 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | F | 89 | ALA | 0 | 0.017 | 0.018 | 24.429 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | F | 90 | THR | 0 | -0.031 | -0.018 | 22.850 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | F | 91 | TYR | 0 | 0.001 | -0.002 | 21.272 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | F | 92 | ALA | 0 | -0.002 | 0.002 | 21.612 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | F | 93 | MET | 0 | -0.006 | -0.012 | 15.599 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | F | 94 | GLY | 0 | 0.026 | 0.008 | 20.875 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | F | 95 | MET | 0 | -0.102 | -0.038 | 21.122 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | F | 96 | ALA | 0 | 0.059 | 0.035 | 21.666 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | F | 97 | ALA | 0 | 0.007 | 0.002 | 23.541 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | F | 98 | SER | 0 | 0.035 | 0.011 | 24.594 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | F | 99 | MET | 0 | 0.016 | 0.035 | 23.887 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | F | 100 | GLY | 0 | 0.045 | 0.030 | 22.420 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | F | 101 | GLU | -1 | -0.895 | -0.952 | 23.145 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | F | 102 | PHE | 0 | 0.026 | 0.005 | 26.594 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | F | 103 | LEU | 0 | 0.001 | -0.016 | 21.480 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | F | 104 | LEU | 0 | -0.049 | -0.024 | 24.598 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | F | 105 | ALA | 0 | -0.009 | 0.001 | 25.697 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | F | 106 | ALA | 0 | 0.006 | -0.001 | 26.923 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | F | 107 | GLY | 0 | -0.031 | 0.001 | 27.042 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | F | 108 | THR | 0 | 0.005 | -0.014 | 27.638 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | F | 109 | LYS | 1 | 0.844 | 0.918 | 30.096 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | F | 110 | GLY | 0 | -0.036 | -0.009 | 33.103 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | F | 111 | LYS | 1 | 0.707 | 0.808 | 28.231 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | F | 112 | ARG | 1 | 0.830 | 0.928 | 27.658 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | F | 113 | TYR | 0 | 0.014 | 0.004 | 25.861 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | F | 114 | ALA | 0 | 0.026 | 0.007 | 26.334 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | F | 115 | LEU | 0 | -0.004 | 0.004 | 21.601 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | F | 116 | PRO | 0 | 0.011 | -0.004 | 26.108 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | F | 117 | HIS | 0 | -0.035 | -0.019 | 26.105 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | F | 118 | ALA | 0 | -0.049 | -0.006 | 25.137 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | F | 119 | ARG | 1 | 0.903 | 0.953 | 23.300 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | F | 120 | ILE | 0 | 0.035 | 0.027 | 26.196 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | F | 121 | LEU | 0 | -0.023 | -0.028 | 26.963 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | F | 122 | MET | 0 | 0.029 | 0.034 | 28.877 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | F | 123 | HIS | 1 | 0.797 | 0.869 | 27.716 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | F | 124 | GLN | 0 | 0.045 | 0.012 | 31.398 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | F | 125 | PRO | 0 | -0.027 | 0.008 | 29.879 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | F | 136 | ILE | 0 | 0.009 | -0.004 | 36.663 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | F | 137 | ALA | 0 | 0.029 | 0.000 | 38.155 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | F | 138 | ILE | 0 | 0.073 | 0.034 | 37.043 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | F | 139 | GLN | 0 | 0.016 | 0.011 | 32.799 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | F | 140 | ALA | 0 | -0.018 | -0.001 | 35.473 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | F | 141 | GLU | -1 | -0.910 | -0.950 | 37.858 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | F | 142 | GLN | 0 | -0.011 | -0.013 | 33.271 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | F | 143 | PHE | 0 | 0.002 | 0.000 | 31.185 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | F | 144 | ALA | 0 | -0.010 | -0.007 | 34.601 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | F | 145 | VAL | 0 | -0.018 | -0.004 | 36.699 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | F | 146 | ILE | 0 | 0.035 | 0.001 | 30.726 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | F | 147 | LYS | 1 | 0.877 | 0.944 | 33.682 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | F | 148 | LYS | 1 | 0.907 | 0.959 | 34.714 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | F | 149 | GLU | -1 | -0.774 | -0.863 | 34.368 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | F | 150 | MET | 0 | -0.028 | -0.003 | 30.904 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | F | 151 | PHE | 0 | 0.015 | -0.003 | 33.354 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | F | 152 | ARG | 1 | 0.764 | 0.850 | 36.012 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | F | 153 | LEU | 0 | 0.008 | 0.014 | 32.588 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | F | 154 | ASN | 0 | -0.019 | -0.031 | 31.348 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | F | 155 | ALA | 0 | -0.027 | 0.007 | 34.041 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | F | 156 | GLU | -1 | -0.870 | -0.913 | 36.352 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | F | 157 | PHE | 0 | -0.014 | -0.017 | 30.173 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | F | 158 | THR | 0 | -0.034 | -0.040 | 34.017 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | F | 159 | GLY | 0 | -0.022 | 0.005 | 36.099 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | F | 160 | GLN | 0 | -0.059 | -0.038 | 38.378 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | F | 161 | PRO | 0 | -0.006 | -0.002 | 40.537 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | F | 162 | ILE | 0 | 0.089 | 0.026 | 40.253 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | F | 163 | GLU | -1 | -0.880 | -0.951 | 40.697 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | F | 164 | ARG | 1 | 0.789 | 0.878 | 40.341 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | F | 165 | ILE | 0 | 0.010 | 0.010 | 35.645 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | F | 166 | GLU | -1 | -0.898 | -0.956 | 37.387 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | F | 167 | ALA | 0 | 0.014 | 0.005 | 39.030 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | F | 168 | ASP | -1 | -0.732 | -0.826 | 37.052 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | F | 169 | SER | 0 | 0.007 | -0.002 | 34.395 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | F | 170 | ASP | -1 | -0.906 | -0.931 | 35.356 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | F | 171 | ARG | 1 | 0.802 | 0.910 | 37.986 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | F | 172 | ASP | -1 | -0.834 | -0.904 | 33.208 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | F | 173 | ARG | 1 | 0.827 | 0.928 | 34.063 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | F | 174 | TRP | 0 | -0.041 | -0.033 | 31.112 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | F | 175 | PHE | 0 | -0.042 | -0.019 | 31.574 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | F | 176 | THR | 0 | 0.000 | -0.039 | 30.999 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | F | 177 | ALA | 0 | 0.049 | 0.018 | 29.824 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | F | 178 | ALA | 0 | 0.009 | -0.003 | 31.424 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | F | 179 | GLU | -1 | -0.820 | -0.884 | 35.196 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | F | 180 | ALA | 0 | -0.015 | -0.016 | 31.473 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | F | 181 | LEU | 0 | -0.020 | -0.015 | 33.506 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | F | 182 | GLU | -1 | -0.973 | -0.974 | 34.819 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | F | 183 | TYR | 0 | -0.084 | -0.063 | 35.321 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | F | 184 | GLY | 0 | 0.080 | 0.048 | 35.744 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | F | 185 | PHE | 0 | -0.038 | -0.025 | 30.204 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | F | 186 | VAL | 0 | -0.046 | -0.034 | 28.547 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | F | 187 | ASP | -1 | -0.777 | -0.868 | 31.352 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | F | 188 | HIS | 0 | -0.022 | -0.009 | 31.090 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | F | 189 | ILE | 0 | -0.009 | 0.008 | 30.319 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | F | 190 | ILE | 0 | -0.009 | 0.005 | 25.094 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | F | 191 | THR | 0 | -0.013 | -0.014 | 27.723 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |