FMODB ID: JLQG9
Calculation Name: 2C35-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2C35
Chain ID: A
UniProt ID: O15514
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 | 128 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1100456.604715 |
---|---|
FMO2-HF: Nuclear repulsion | 1047781.670815 |
FMO2-HF: Total energy | -52674.9339 |
FMO2-MP2: Total energy | -52828.197761 |
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:14:GLU)
Summations of interaction energy for
fragment #1(A:14:GLU)
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. |
75.417 | 77.195 | -0.01 | -0.882 | -0.886 | 0.001 |
Interaction energy analysis for fragmet #1(A:14:GLU)
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 | 16 | ASP | -1 | -0.811 | -0.891 | 3.635 | 20.390 | 22.055 | -0.009 | -0.866 | -0.790 | 0.001 |
4 | A | 17 | ALA | 0 | 0.015 | 0.007 | 6.301 | -1.169 | -1.169 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 18 | SER | 0 | -0.088 | -0.061 | 9.584 | -1.847 | -1.847 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 19 | GLN | 0 | -0.054 | -0.048 | 8.541 | -1.954 | -1.954 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 20 | LEU | 0 | -0.093 | -0.046 | 10.957 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 21 | ILE | 0 | -0.017 | 0.016 | 4.585 | 0.478 | 0.591 | -0.001 | -0.016 | -0.096 | 0.000 |
9 | A | 22 | PHE | 0 | 0.029 | 0.003 | 7.010 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 23 | PRO | 0 | 0.056 | 0.040 | 5.649 | 2.711 | 2.711 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 24 | LYS | 1 | 0.829 | 0.895 | 6.605 | -35.017 | -35.017 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 25 | GLU | -1 | -0.925 | -0.977 | 8.540 | 31.052 | 31.052 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 26 | PHE | 0 | -0.046 | -0.033 | 10.589 | -3.141 | -3.141 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 27 | GLU | -1 | -0.808 | -0.872 | 9.545 | 27.592 | 27.592 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 28 | THR | 0 | -0.058 | -0.037 | 13.086 | -1.795 | -1.795 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 29 | ALA | 0 | -0.003 | 0.025 | 15.584 | -1.247 | -1.247 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 30 | GLU | -1 | -0.824 | -0.897 | 17.262 | 13.538 | 13.538 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 31 | THR | 0 | -0.033 | -0.017 | 17.393 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 32 | LEU | 0 | 0.012 | 0.000 | 19.947 | -0.694 | -0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 33 | LEU | 0 | 0.023 | 0.013 | 22.199 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 34 | ASN | 0 | -0.016 | -0.025 | 22.849 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 35 | SER | 0 | 0.012 | -0.008 | 25.722 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 36 | GLU | -1 | -0.776 | -0.856 | 25.888 | 11.470 | 11.470 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 37 | VAL | 0 | 0.005 | -0.002 | 23.233 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 38 | HIS | 0 | -0.022 | -0.027 | 26.561 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 39 | MET | 0 | -0.017 | -0.007 | 29.798 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 40 | LEU | 0 | -0.003 | 0.000 | 26.782 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 41 | LEU | 0 | -0.023 | -0.009 | 26.066 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 42 | GLU | -1 | -0.819 | -0.906 | 30.084 | 8.617 | 8.617 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 43 | HIS | 0 | -0.027 | -0.006 | 33.284 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 44 | ARG | 1 | 0.787 | 0.856 | 30.231 | -9.857 | -9.857 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 45 | LYS | 1 | 0.801 | 0.893 | 33.080 | -8.511 | -8.511 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 46 | GLN | 0 | 0.038 | 0.030 | 35.065 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 47 | GLN | 0 | -0.082 | -0.053 | 34.314 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 48 | ASN | 0 | -0.082 | -0.055 | 35.401 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 49 | GLU | -1 | -0.848 | -0.930 | 37.540 | 8.000 | 8.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 50 | SER | 0 | -0.089 | -0.040 | 40.355 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 51 | ALA | 0 | -0.038 | -0.012 | 40.837 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 52 | GLU | -1 | -0.896 | -0.962 | 41.130 | 7.238 | 7.238 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 53 | ASP | -1 | -0.952 | -0.968 | 41.980 | 7.529 | 7.529 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 54 | GLU | -1 | -0.821 | -0.844 | 34.615 | 9.510 | 9.510 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 55 | GLN | 0 | -0.066 | -0.035 | 33.818 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 56 | GLU | -1 | -0.851 | -0.919 | 34.892 | 8.850 | 8.850 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 57 | LEU | 0 | -0.005 | 0.004 | 31.154 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 58 | SER | 0 | 0.004 | -0.007 | 26.646 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 59 | GLU | -1 | -0.811 | -0.909 | 27.958 | 10.780 | 10.780 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 60 | VAL | 0 | -0.014 | -0.009 | 22.354 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 61 | PHE | 0 | 0.052 | 0.044 | 25.434 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 62 | MET | 0 | 0.069 | 0.035 | 27.368 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 63 | LYS | 1 | 0.831 | 0.905 | 25.211 | -11.365 | -11.365 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 64 | THR | 0 | -0.021 | -0.020 | 23.525 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 65 | LEU | 0 | 0.030 | 0.021 | 25.753 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 66 | ASN | 0 | -0.030 | -0.027 | 29.230 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 67 | TYR | 0 | -0.032 | -0.015 | 21.542 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 68 | THR | 0 | 0.003 | -0.015 | 25.916 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 69 | ALA | 0 | 0.018 | 0.016 | 27.185 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 70 | ARG | 1 | 0.867 | 0.935 | 28.722 | -9.935 | -9.935 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 71 | PHE | 0 | -0.007 | -0.010 | 25.700 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 72 | SER | 0 | -0.004 | 0.034 | 27.721 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 73 | ARG | 1 | 0.917 | 0.961 | 25.328 | -11.082 | -11.082 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 74 | PHE | 0 | 0.017 | 0.010 | 28.045 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 75 | LYS | 1 | 0.874 | 0.930 | 32.566 | -8.958 | -8.958 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 76 | ASN | 0 | 0.024 | 0.009 | 35.499 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 77 | ARG | 1 | 0.948 | 0.951 | 34.615 | -7.716 | -7.716 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 78 | GLU | -1 | -0.805 | -0.885 | 34.917 | 8.327 | 8.327 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 79 | THR | 0 | -0.040 | -0.004 | 34.590 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 80 | ILE | 0 | 0.029 | 0.025 | 29.995 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 81 | ALA | 0 | 0.015 | 0.015 | 31.430 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 82 | SER | 0 | -0.073 | -0.037 | 32.649 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 83 | VAL | 0 | 0.044 | 0.022 | 28.444 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 84 | ARG | 1 | 0.765 | 0.839 | 23.491 | -12.170 | -12.170 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 85 | SER | 0 | -0.034 | -0.051 | 28.283 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 86 | LEU | 0 | -0.029 | 0.001 | 30.610 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 87 | LEU | 0 | 0.017 | 0.002 | 25.384 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 88 | LEU | 0 | -0.005 | -0.004 | 25.064 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 89 | GLN | 0 | -0.113 | -0.039 | 26.730 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 90 | LYS | 1 | 0.862 | 0.917 | 26.441 | -10.164 | -10.164 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 91 | LYS | 1 | 0.949 | 0.988 | 22.188 | -12.143 | -12.143 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 92 | LEU | 0 | 0.010 | 0.011 | 20.977 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 93 | HIS | 0 | 0.088 | 0.045 | 12.895 | -1.016 | -1.016 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 94 | LYS | 1 | 0.863 | 0.901 | 17.503 | -15.846 | -15.846 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 95 | PHE | 0 | 0.039 | 0.025 | 14.028 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 96 | GLU | -1 | -0.666 | -0.776 | 16.932 | 15.306 | 15.306 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 97 | LEU | 0 | -0.018 | 0.005 | 18.994 | -0.630 | -0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 98 | ALA | 0 | 0.023 | -0.002 | 19.731 | -0.551 | -0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 99 | CYS | 0 | -0.050 | -0.016 | 17.238 | -0.599 | -0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 100 | LEU | 0 | 0.060 | 0.026 | 19.959 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 101 | ALA | 0 | 0.033 | 0.019 | 23.051 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 102 | ASN | 0 | 0.013 | 0.022 | 21.116 | -0.924 | -0.924 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 103 | LEU | 0 | -0.017 | -0.015 | 19.040 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 104 | CYS | 0 | -0.137 | -0.056 | 23.495 | -0.527 | -0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 105 | PRO | 0 | 0.051 | 0.034 | 23.706 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 106 | GLU | -1 | -0.819 | -0.895 | 26.348 | 8.970 | 8.970 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 107 | THR | 0 | -0.041 | -0.035 | 28.242 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 108 | ALA | 0 | 0.045 | 0.014 | 26.837 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 109 | GLU | -1 | -0.941 | -0.970 | 25.220 | 10.389 | 10.389 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 110 | GLU | -1 | -0.789 | -0.877 | 23.742 | 10.731 | 10.731 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 111 | SER | 0 | -0.011 | -0.014 | 22.389 | 0.696 | 0.696 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 112 | LYS | 1 | 0.807 | 0.878 | 20.762 | -10.544 | -10.544 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 113 | ALA | 0 | -0.031 | -0.015 | 19.242 | 0.607 | 0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 114 | LEU | 0 | -0.071 | -0.033 | 18.094 | 0.576 | 0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 115 | ILE | 0 | -0.055 | -0.029 | 16.453 | 0.877 | 0.877 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 116 | PRO | 0 | 0.058 | 0.037 | 14.177 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 117 | SER | 0 | -0.026 | -0.031 | 14.449 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 118 | LEU | 0 | -0.043 | -0.025 | 16.354 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 119 | GLU | -1 | -0.809 | -0.894 | 19.373 | 11.205 | 11.205 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 120 | GLY | 0 | -0.038 | -0.013 | 21.133 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 121 | ARG | 1 | 0.617 | 0.778 | 18.066 | -14.774 | -14.774 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 122 | PHE | 0 | -0.034 | -0.041 | 23.617 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 123 | GLU | -1 | -0.886 | -0.930 | 27.183 | 9.597 | 9.597 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 124 | ASP | -1 | -0.799 | -0.902 | 27.372 | 10.487 | 10.487 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 125 | GLU | -1 | -0.935 | -0.963 | 29.632 | 8.338 | 8.338 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 126 | GLU | -1 | -0.864 | -0.924 | 30.032 | 9.695 | 9.695 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 127 | LEU | 0 | -0.044 | -0.021 | 24.541 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 128 | GLN | 0 | 0.010 | -0.011 | 28.535 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 129 | GLN | 0 | -0.012 | -0.004 | 31.061 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 130 | ILE | 0 | -0.043 | -0.025 | 27.201 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 131 | LEU | 0 | -0.019 | 0.002 | 25.905 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 132 | ASP | -1 | -0.809 | -0.898 | 29.857 | 8.541 | 8.541 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 133 | ASP | -1 | -0.822 | -0.901 | 32.965 | 8.405 | 8.405 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 134 | ILE | 0 | -0.040 | -0.029 | 26.883 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 135 | GLN | 0 | -0.048 | -0.041 | 30.346 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 136 | THR | 0 | -0.072 | -0.047 | 33.345 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 137 | LYS | 1 | 0.811 | 0.907 | 33.225 | -8.785 | -8.785 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 138 | ARG | 1 | 0.774 | 0.886 | 29.820 | -9.246 | -9.246 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 139 | SER | 0 | -0.046 | -0.020 | 34.096 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 140 | PHE | 0 | 0.022 | 0.014 | 35.150 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 141 | GLN | 0 | -0.055 | -0.025 | 36.841 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |