FMODB ID: 6Y7VZ
Calculation Name: 1S21-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1S21
Chain ID: A
UniProt ID: Q9K2L5
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 168 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1556495.693763 |
---|---|
FMO2-HF: Nuclear repulsion | 1491902.267676 |
FMO2-HF: Total energy | -64593.426087 |
FMO2-MP2: Total energy | -64782.104928 |
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:29:PRO)
Summations of interaction energy for
fragment #1(A:29:PRO)
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. |
-18.77 | -10.574 | 6.666 | -6.117 | -8.743 | -0.036 |
Interaction energy analysis for fragmet #1(A:29:PRO)
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 | 31 | ARG | 1 | 0.829 | 0.923 | 3.036 | -7.421 | -3.611 | 0.058 | -1.640 | -2.228 | 0.005 |
4 | A | 32 | PHE | 0 | 0.025 | 0.014 | 4.999 | 0.085 | 0.337 | -0.001 | -0.026 | -0.224 | 0.000 |
5 | A | 33 | VAL | 0 | 0.043 | 0.024 | 7.139 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 34 | GLY | 0 | -0.022 | -0.011 | 8.928 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 35 | GLN | 0 | -0.044 | -0.026 | 9.515 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 36 | TYR | 0 | -0.063 | -0.028 | 5.969 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 37 | THR | 0 | -0.031 | -0.024 | 12.366 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 38 | LEU | 0 | -0.042 | 0.000 | 15.766 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 39 | THR | 0 | -0.009 | -0.020 | 17.719 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 40 | SER | 0 | 0.009 | -0.005 | 20.535 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 41 | ILE | 0 | 0.056 | 0.036 | 20.612 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 42 | HIS | 0 | -0.014 | -0.013 | 21.734 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 43 | GLN | 0 | 0.000 | 0.004 | 20.424 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 44 | LEU | 0 | 0.008 | 0.032 | 16.261 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 45 | SER | 0 | 0.039 | 0.020 | 18.867 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 46 | SER | 0 | 0.014 | -0.028 | 20.800 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 47 | GLU | -1 | -0.933 | -0.945 | 19.304 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 48 | GLU | -1 | -0.755 | -0.869 | 15.259 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 49 | ARG | 1 | 0.823 | 0.919 | 18.620 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 50 | GLU | -1 | -0.802 | -0.894 | 21.414 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 51 | ASN | 0 | -0.005 | -0.003 | 16.919 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 52 | PHE | 0 | -0.031 | -0.027 | 16.775 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 53 | LEU | 0 | -0.045 | -0.021 | 19.337 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 54 | ASP | -1 | -0.820 | -0.914 | 21.897 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 55 | ALA | 0 | -0.059 | -0.011 | 18.109 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 56 | HIS | 0 | -0.074 | -0.054 | 16.749 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 57 | ASP | -1 | -0.823 | -0.936 | 21.991 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 58 | PRO | 0 | -0.044 | -0.015 | 25.692 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 59 | MET | 0 | -0.054 | -0.032 | 28.078 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 60 | ARG | 1 | 0.741 | 0.861 | 25.721 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 61 | VAL | 0 | -0.018 | -0.005 | 23.089 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 62 | TYR | 0 | -0.041 | -0.028 | 25.736 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 63 | ASP | -1 | -0.951 | -0.960 | 29.101 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 64 | LEU | 0 | -0.048 | -0.008 | 31.389 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 65 | ASN | 0 | 0.027 | -0.001 | 33.618 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 66 | SER | 0 | -0.042 | -0.060 | 36.639 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 67 | GLU | -1 | -0.772 | -0.847 | 40.008 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 68 | THR | 0 | 0.014 | 0.033 | 35.880 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 69 | SER | 0 | -0.063 | -0.044 | 39.118 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 70 | VAL | 0 | 0.001 | -0.002 | 36.822 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 71 | TYR | 0 | 0.023 | -0.002 | 38.802 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 72 | ARG | 1 | 0.866 | 0.923 | 39.242 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 73 | THR | 0 | 0.050 | 0.043 | 41.350 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 74 | THR | 0 | -0.066 | -0.034 | 43.525 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 75 | GLN | 0 | 0.030 | 0.014 | 46.322 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 76 | ARG | 1 | 0.966 | 0.976 | 49.921 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 77 | GLU | -1 | -0.871 | -0.944 | 52.831 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 78 | TYR | 0 | -0.078 | -0.054 | 47.948 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 79 | VAL | 0 | 0.041 | 0.022 | 48.535 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 80 | ARG | 1 | 0.911 | 0.974 | 51.881 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 81 | ASN | 0 | -0.050 | -0.034 | 55.131 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 82 | GLY | 0 | 0.039 | 0.028 | 53.673 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 83 | TYR | 0 | -0.005 | -0.016 | 50.312 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 84 | ALA | 0 | 0.042 | 0.037 | 46.405 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 85 | THR | 0 | 0.030 | 0.001 | 46.419 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 86 | GLY | 0 | 0.015 | 0.020 | 42.654 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 87 | ASN | 0 | -0.021 | -0.016 | 41.249 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 88 | PRO | 0 | -0.064 | -0.050 | 41.422 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 89 | ASN | 0 | 0.006 | 0.007 | 41.176 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 90 | SER | 0 | 0.028 | 0.024 | 36.673 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 91 | GLY | 0 | 0.019 | -0.006 | 36.228 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 92 | ALA | 0 | 0.010 | 0.021 | 32.539 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 93 | ILE | 0 | -0.013 | -0.009 | 26.999 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 94 | ILE | 0 | 0.003 | 0.025 | 28.075 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 95 | ALA | 0 | 0.037 | 0.016 | 23.404 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 96 | LEU | 0 | -0.023 | -0.016 | 24.352 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 97 | HIS | 0 | 0.029 | 0.023 | 22.842 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 98 | GLU | -1 | -0.799 | -0.884 | 23.416 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 99 | GLU | -1 | -0.941 | -0.984 | 22.850 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 100 | LEU | 0 | -0.025 | 0.007 | 17.201 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 101 | GLN | 0 | 0.024 | 0.003 | 16.562 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 102 | GLU | -1 | -0.794 | -0.882 | 9.858 | -1.010 | -1.010 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 103 | SER | 0 | -0.002 | 0.003 | 10.287 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 104 | PRO | 0 | 0.002 | 0.000 | 10.071 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 105 | TYR | 0 | 0.009 | -0.012 | 7.985 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 106 | ALA | 0 | 0.002 | 0.007 | 6.016 | -0.562 | -0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 107 | GLN | 0 | -0.045 | -0.052 | 4.426 | -1.191 | -0.839 | 0.000 | -0.060 | -0.291 | 0.000 |
80 | A | 108 | HIS | 0 | -0.055 | -0.015 | 2.659 | -2.886 | -1.561 | 1.380 | -1.175 | -1.530 | -0.013 |
81 | A | 109 | ILE | 0 | -0.030 | -0.004 | 2.868 | -1.768 | -0.395 | 0.759 | -0.570 | -1.561 | -0.004 |
82 | A | 110 | GLY | 0 | -0.031 | -0.019 | 2.392 | -3.799 | -2.661 | 4.463 | -2.779 | -2.823 | -0.024 |
83 | A | 111 | ALA | 0 | 0.087 | 0.056 | 3.432 | 1.157 | 1.103 | 0.007 | 0.133 | -0.086 | 0.000 |
84 | A | 112 | ARG | 1 | 0.848 | 0.895 | 6.353 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 113 | PRO | 0 | 0.003 | 0.000 | 8.626 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 114 | ASP | -1 | -0.792 | -0.851 | 11.139 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 115 | GLN | 0 | -0.028 | -0.022 | 11.209 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 116 | ALA | 0 | 0.022 | 0.001 | 12.937 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 117 | ASP | -1 | -0.871 | -0.943 | 8.926 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 118 | ALA | 0 | -0.007 | 0.010 | 9.310 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 119 | TYR | 0 | -0.042 | -0.036 | 10.276 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 120 | ARG | 1 | 0.837 | 0.905 | 11.745 | 0.591 | 0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 121 | PRO | 0 | 0.021 | 0.013 | 16.356 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 122 | ARG | 1 | 0.835 | 0.935 | 19.448 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 123 | THR | 0 | 0.014 | -0.003 | 21.728 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 124 | ALA | 0 | 0.012 | 0.014 | 24.169 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 125 | HIS | 0 | 0.061 | 0.057 | 27.721 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 126 | VAL | 0 | 0.025 | 0.019 | 31.108 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 127 | SER | 0 | -0.021 | -0.032 | 33.246 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 128 | SER | 0 | -0.037 | -0.023 | 31.650 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 129 | LEU | 0 | 0.031 | 0.019 | 31.701 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 130 | ASN | 0 | -0.100 | -0.043 | 35.078 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 131 | THR | 0 | -0.019 | -0.016 | 38.184 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 132 | PRO | 0 | -0.100 | -0.036 | 38.965 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 133 | SER | 0 | 0.031 | 0.008 | 37.111 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 134 | LEU | 0 | -0.031 | -0.019 | 38.508 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 135 | ASN | 0 | 0.044 | 0.044 | 35.562 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 136 | VAL | 0 | -0.023 | -0.016 | 35.695 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 137 | MET | 0 | -0.003 | 0.019 | 32.776 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 138 | ALA | 0 | 0.024 | 0.006 | 33.322 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 139 | GLY | 0 | 0.158 | 0.089 | 33.356 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 140 | GLN | 0 | -0.056 | -0.040 | 34.257 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 141 | GLY | 0 | 0.018 | 0.004 | 35.089 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 142 | ALA | 0 | -0.035 | -0.015 | 36.208 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 143 | LEU | 0 | -0.024 | -0.016 | 37.207 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 144 | SER | 0 | -0.037 | -0.021 | 38.945 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 145 | ALA | 0 | -0.072 | -0.011 | 35.975 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 154 | HIS | 0 | -0.005 | -0.007 | 46.879 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 155 | VAL | 0 | -0.085 | -0.054 | 48.474 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 156 | THR | 0 | 0.046 | 0.004 | 43.663 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 157 | THR | 0 | -0.096 | -0.063 | 44.846 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 158 | GLU | -1 | -0.779 | -0.857 | 43.386 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 159 | MET | 0 | -0.045 | -0.019 | 41.854 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 160 | ARG | 1 | 0.781 | 0.857 | 42.398 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 161 | LEU | 0 | 0.015 | 0.008 | 35.311 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 162 | GLY | 0 | 0.068 | 0.018 | 39.962 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 163 | ASP | -1 | -0.856 | -0.910 | 41.668 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 164 | PHE | 0 | -0.036 | -0.030 | 39.680 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 165 | LEU | 0 | 0.005 | 0.016 | 36.198 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 166 | ASP | -1 | -0.827 | -0.907 | 40.065 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 167 | GLN | 0 | -0.162 | -0.098 | 42.877 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 168 | GLY | 0 | -0.025 | -0.010 | 40.682 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 169 | GLY | 0 | -0.057 | -0.014 | 38.771 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 170 | LYS | 1 | 0.822 | 0.884 | 31.080 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 171 | VAL | 0 | 0.039 | 0.014 | 31.491 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 172 | TYR | 0 | 0.017 | -0.003 | 28.620 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 173 | SER | 0 | 0.096 | 0.042 | 25.284 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 174 | ASP | -1 | -0.851 | -0.944 | 27.575 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 175 | THR | 0 | -0.035 | -0.052 | 23.778 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 176 | SER | 0 | -0.085 | -0.028 | 26.532 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 177 | ALA | 0 | -0.030 | -0.022 | 29.421 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 178 | MET | 0 | 0.020 | 0.015 | 22.935 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 179 | SER | 0 | -0.012 | -0.005 | 27.884 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 180 | ALA | 0 | -0.041 | -0.016 | 29.554 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 181 | GLY | 0 | 0.018 | -0.005 | 31.513 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 182 | GLY | 0 | -0.026 | -0.006 | 30.183 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 183 | ASP | -1 | -0.855 | -0.922 | 28.500 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 184 | SER | 0 | -0.053 | -0.042 | 29.656 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 185 | VAL | 0 | -0.087 | -0.021 | 30.724 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 186 | GLU | -1 | -0.822 | -0.913 | 28.979 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 187 | ALA | 0 | 0.012 | 0.005 | 29.649 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 188 | LEU | 0 | 0.015 | 0.006 | 29.892 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 189 | ILE | 0 | -0.047 | -0.024 | 32.008 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 190 | VAL | 0 | 0.039 | 0.025 | 33.396 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 191 | THR | 0 | -0.014 | -0.007 | 35.849 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 192 | LEU | 0 | -0.005 | -0.004 | 38.116 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 193 | PRO | 0 | 0.037 | 0.020 | 41.354 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 194 | LYS | 1 | 0.982 | 0.974 | 43.511 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 195 | GLY | 0 | -0.023 | -0.003 | 46.615 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 196 | ARG | 1 | 0.863 | 0.943 | 45.699 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 197 | LYS | 1 | 0.888 | 0.950 | 47.371 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 198 | VAL | 0 | 0.031 | 0.036 | 43.700 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 199 | PRO | 0 | 0.005 | -0.004 | 47.082 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 200 | VAL | 0 | -0.037 | -0.030 | 46.685 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 201 | ASN | 0 | -0.032 | -0.009 | 47.872 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 202 | ILE | 0 | -0.035 | -0.034 | 48.278 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 203 | LEU | 0 | 0.019 | 0.008 | 45.251 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 204 | ASP | -1 | -0.872 | -0.890 | 48.190 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |