FMODB ID: 39YKL
Calculation Name: 1S3J-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1S3J
Chain ID: A
UniProt ID: O32181
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 143 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1160287.681199 |
---|---|
FMO2-HF: Nuclear repulsion | 1103456.152497 |
FMO2-HF: Total energy | -56831.528702 |
FMO2-MP2: Total energy | -56994.358582 |
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:3:SER)
Summations of interaction energy for
fragment #1(A:3: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. |
-4.14 | -0.092 | 0.061 | -1.658 | -2.452 | 0.003 |
Interaction energy analysis for fragmet #1(A:3: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 | A | 5 | ASP | -1 | -0.838 | -0.916 | 3.771 | -0.442 | 1.794 | -0.005 | -0.972 | -1.259 | 0.000 |
4 | A | 6 | GLN | 0 | -0.071 | -0.047 | 3.178 | -3.088 | -1.610 | 0.067 | -0.609 | -0.937 | 0.003 |
5 | A | 7 | LEU | 0 | 0.016 | 0.013 | 4.264 | -0.426 | -0.092 | -0.001 | -0.077 | -0.256 | 0.000 |
6 | A | 8 | MET | 0 | -0.027 | -0.019 | 6.028 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | SER | 0 | 0.003 | 0.004 | 7.935 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | ASP | -1 | -0.850 | -0.905 | 7.154 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | ILE | 0 | 0.007 | 0.004 | 9.859 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | GLN | 0 | -0.024 | -0.006 | 12.093 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | LEU | 0 | 0.042 | 0.018 | 12.755 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | SER | 0 | -0.060 | -0.029 | 13.691 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | LEU | 0 | -0.012 | -0.021 | 15.800 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | GLN | 0 | -0.026 | 0.002 | 17.642 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | ALA | 0 | 0.017 | 0.008 | 18.978 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | LEU | 0 | -0.018 | -0.014 | 19.396 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | PHE | 0 | 0.029 | 0.013 | 21.990 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | GLN | 0 | 0.002 | -0.012 | 22.706 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | LYS | 1 | 0.932 | 0.976 | 23.955 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | ILE | 0 | 0.007 | 0.013 | 24.665 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | GLN | 0 | -0.059 | -0.025 | 27.549 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | PRO | 0 | 0.053 | 0.013 | 28.950 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | GLU | -1 | -0.716 | -0.854 | 31.218 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | MET | 0 | -0.079 | -0.038 | 29.230 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | LEU | 0 | -0.054 | -0.034 | 32.926 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | GLU | -1 | -0.903 | -0.937 | 35.338 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | SER | 0 | -0.026 | -0.014 | 36.632 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | MET | 0 | -0.041 | -0.001 | 35.857 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | GLU | -1 | -0.912 | -0.951 | 38.852 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | LYS | 1 | 0.914 | 0.974 | 41.532 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | GLN | 0 | -0.008 | -0.016 | 41.916 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | GLY | 0 | 0.025 | 0.017 | 43.799 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | VAL | 0 | -0.058 | -0.022 | 40.092 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | THR | 0 | 0.033 | 0.007 | 39.609 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | PRO | 0 | 0.089 | 0.012 | 34.566 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | ALA | 0 | 0.020 | 0.017 | 36.640 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | GLN | 0 | 0.060 | 0.021 | 38.476 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | LEU | 0 | 0.031 | 0.014 | 35.119 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | PHE | 0 | 0.030 | 0.006 | 33.281 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | VAL | 0 | -0.003 | 0.000 | 37.242 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | LEU | 0 | 0.006 | 0.000 | 40.766 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | ALA | 0 | 0.036 | 0.018 | 36.565 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | SER | 0 | -0.048 | -0.036 | 38.084 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | LEU | 0 | -0.041 | -0.013 | 39.265 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | LYS | 1 | 0.865 | 0.935 | 40.297 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | LYS | 1 | 0.896 | 0.954 | 33.920 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | HIS | 0 | -0.004 | -0.020 | 37.391 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | GLY | 0 | 0.015 | 0.040 | 42.211 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | SER | 0 | -0.069 | -0.039 | 45.581 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | LEU | 0 | -0.019 | -0.005 | 41.062 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | LYS | 1 | 0.975 | 0.992 | 45.590 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | VAL | 0 | 0.013 | -0.001 | 45.396 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | SER | 0 | -0.037 | -0.040 | 44.891 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | GLU | -1 | -0.843 | -0.904 | 42.338 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | ILE | 0 | 0.012 | 0.009 | 40.616 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | ALA | 0 | -0.041 | -0.032 | 39.864 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | GLU | -1 | -0.943 | -0.967 | 38.738 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | ARG | 1 | 0.931 | 0.963 | 36.146 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | MET | 0 | -0.066 | -0.025 | 34.996 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | GLU | -1 | -0.905 | -0.925 | 32.756 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | VAL | 0 | -0.065 | -0.021 | 37.122 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | LYS | 1 | 0.947 | 0.962 | 40.096 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | PRO | 0 | 0.101 | 0.026 | 43.807 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | SER | 0 | -0.022 | -0.020 | 46.174 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | ALA | 0 | 0.037 | 0.025 | 42.806 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | VAL | 0 | 0.056 | 0.030 | 42.514 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | THR | 0 | -0.049 | -0.014 | 44.905 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | LEU | 0 | 0.044 | 0.028 | 46.478 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | MET | 0 | -0.059 | -0.031 | 40.438 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | ALA | 0 | 0.028 | 0.004 | 45.674 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | ASP | -1 | -0.832 | -0.907 | 48.202 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ARG | 1 | 0.855 | 0.933 | 45.975 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | LEU | 0 | 0.023 | 0.003 | 44.078 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | GLU | -1 | -0.855 | -0.929 | 48.453 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | GLN | 0 | -0.042 | -0.014 | 52.002 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | LYS | 1 | 0.803 | 0.906 | 45.967 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | ASN | 0 | -0.010 | 0.003 | 51.831 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | LEU | 0 | -0.028 | 0.004 | 46.340 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | ILE | 0 | 0.001 | -0.011 | 46.693 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | ALA | 0 | 0.039 | 0.032 | 49.765 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | ARG | 1 | 0.817 | 0.903 | 51.165 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | THR | 0 | 0.033 | 0.019 | 53.326 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | HIS | 0 | -0.072 | -0.032 | 54.267 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | ASN | 0 | -0.006 | 0.008 | 51.474 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | THR | 0 | -0.002 | -0.025 | 54.633 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | LYS | 1 | 0.916 | 0.966 | 52.667 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | ASP | -1 | -0.779 | -0.870 | 54.878 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | ARG | 1 | 1.014 | 0.999 | 56.063 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | ARG | 1 | 0.780 | 0.862 | 56.936 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | VAL | 0 | -0.021 | 0.010 | 51.342 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | ILE | 0 | -0.013 | -0.009 | 51.401 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | ASP | -1 | -0.815 | -0.914 | 49.664 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | LEU | 0 | -0.032 | -0.029 | 45.870 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | SER | 0 | 0.027 | 0.001 | 47.629 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | LEU | 0 | -0.010 | -0.002 | 43.860 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | THR | 0 | 0.008 | 0.004 | 48.107 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | ASP | -1 | -0.861 | -0.937 | 49.427 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | GLU | -1 | -0.909 | -0.975 | 49.729 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | GLY | 0 | 0.006 | -0.005 | 47.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | ASP | -1 | -0.898 | -0.921 | 45.214 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | ILE | 0 | 0.036 | 0.017 | 44.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | LYS | 1 | 0.886 | 0.965 | 44.420 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | PHE | 0 | -0.013 | -0.027 | 37.178 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | GLU | -1 | -0.903 | -0.960 | 40.113 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | GLU | -1 | -0.940 | -0.967 | 40.576 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | VAL | 0 | -0.034 | -0.016 | 37.630 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | LEU | 0 | -0.018 | -0.001 | 34.534 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | ALA | 0 | 0.000 | 0.000 | 35.699 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | GLY | 0 | 0.028 | 0.015 | 36.738 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | ARG | 1 | 0.908 | 0.928 | 30.535 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | LYS | 1 | 0.944 | 0.978 | 32.075 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | ALA | 0 | -0.019 | -0.014 | 32.185 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | ILE | 0 | 0.000 | 0.004 | 30.236 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | MET | 0 | 0.020 | 0.010 | 25.709 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | ALA | 0 | -0.031 | -0.026 | 28.004 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | ARG | 1 | 0.857 | 0.925 | 30.101 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | TYR | 0 | -0.044 | -0.019 | 25.032 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | LEU | 0 | 0.011 | -0.014 | 23.929 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | SER | 0 | -0.061 | -0.020 | 25.975 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | PHE | 0 | -0.048 | -0.013 | 24.793 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | LEU | 0 | -0.057 | -0.011 | 20.740 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | THR | 0 | 0.045 | 0.024 | 22.145 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | GLU | -1 | -0.886 | -0.964 | 24.269 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | GLU | -1 | -0.967 | -0.984 | 21.480 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | GLU | -1 | -0.875 | -0.936 | 18.745 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | MET | 0 | -0.020 | -0.002 | 20.900 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | LEU | 0 | -0.030 | -0.015 | 23.491 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | GLN | 0 | -0.007 | -0.007 | 17.456 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | ALA | 0 | 0.016 | 0.009 | 19.511 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | ALA | 0 | -0.009 | 0.016 | 20.496 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | HIS | 0 | 0.001 | 0.002 | 18.665 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | ILE | 0 | -0.002 | -0.012 | 15.187 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | THR | 0 | -0.037 | -0.041 | 18.693 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | ALA | 0 | 0.016 | 0.022 | 21.062 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | LYS | 1 | 0.973 | 0.983 | 16.443 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | LEU | 0 | -0.062 | -0.037 | 15.912 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | ALA | 0 | 0.014 | 0.007 | 19.961 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | GLN | 0 | -0.033 | -0.013 | 23.614 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | ALA | 0 | -0.036 | -0.034 | 20.560 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | ALA | 0 | -0.039 | -0.013 | 22.096 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | GLU | -1 | -0.942 | -0.967 | 23.471 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | THR | 0 | -0.137 | -0.059 | 24.956 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | ASP | -1 | -0.951 | -0.956 | 25.396 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |