FMODB ID: YYRZ2
Calculation Name: 3CUQ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3CUQ
Chain ID: A
UniProt ID: Q96H20
Base Structure: X-ray
Registration Date: 2023-03-14
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 | 219 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2401185.876764 |
---|---|
FMO2-HF: Nuclear repulsion | 2315007.362035 |
FMO2-HF: Total energy | -86178.514729 |
FMO2-MP2: Total energy | -86430.490491 |
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:34:ALA)
Summations of interaction energy for
fragment #1(A:34:ALA)
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. |
-1.068 | 1.271 | 1.128 | -1.363 | -2.105 | -0.002 |
Interaction energy analysis for fragmet #1(A:34:ALA)
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 | 36 | MET | 0 | 0.046 | 0.024 | 3.647 | -2.227 | -0.578 | -0.002 | -0.763 | -0.884 | 0.001 |
4 | A | 37 | SER | 0 | 0.019 | 0.002 | 2.239 | -0.465 | 0.017 | 1.131 | -0.576 | -1.037 | -0.003 |
5 | A | 38 | LYS | 1 | 0.963 | 0.989 | 4.110 | 1.203 | 1.411 | -0.001 | -0.024 | -0.184 | 0.000 |
6 | A | 39 | GLN | 0 | 0.043 | -0.019 | 5.468 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 40 | LEU | 0 | -0.008 | 0.018 | 6.985 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 41 | ASP | -1 | -0.833 | -0.923 | 7.692 | -0.501 | -0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 42 | MET | 0 | -0.078 | -0.016 | 9.546 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 43 | PHE | 0 | 0.028 | 0.019 | 11.710 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 44 | LYS | 1 | 0.861 | 0.933 | 10.988 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 45 | THR | 0 | 0.054 | 0.023 | 14.246 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 46 | ASN | 0 | -0.045 | -0.017 | 15.996 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 47 | LEU | 0 | 0.008 | 0.008 | 17.680 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 48 | GLU | -1 | -0.880 | -0.949 | 16.652 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 49 | GLU | -1 | -0.942 | -0.949 | 20.572 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 50 | PHE | 0 | -0.008 | 0.002 | 22.198 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 51 | ALA | 0 | 0.035 | 0.008 | 23.233 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 52 | SER | 0 | -0.108 | -0.064 | 24.736 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 53 | LYS | 1 | 0.937 | 0.964 | 26.667 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 54 | HIS | 0 | -0.042 | -0.028 | 27.085 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 55 | LYS | 1 | 0.931 | 0.976 | 28.793 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 56 | GLN | 0 | -0.039 | -0.036 | 29.735 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 57 | GLU | -1 | -0.824 | -0.908 | 32.367 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 58 | ILE | 0 | 0.028 | 0.020 | 28.040 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 59 | ARG | 1 | 0.889 | 0.935 | 28.473 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 60 | LYS | 1 | 0.937 | 0.992 | 34.430 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 61 | ASN | 0 | -0.030 | -0.029 | 36.208 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 62 | PRO | 0 | 0.097 | 0.042 | 36.575 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 63 | GLU | -1 | -0.889 | -0.949 | 36.679 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 64 | PHE | 0 | -0.039 | -0.012 | 30.204 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 65 | ARG | 1 | 0.784 | 0.880 | 32.001 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 66 | VAL | 0 | 0.035 | 0.026 | 31.605 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 67 | GLN | 0 | -0.019 | 0.007 | 32.223 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 68 | PHE | 0 | 0.008 | -0.005 | 24.039 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 69 | GLN | 0 | 0.013 | 0.008 | 27.502 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 70 | ASP | -1 | -0.822 | -0.919 | 28.131 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 71 | MET | 0 | -0.053 | -0.022 | 26.941 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 72 | CYS | 0 | -0.062 | -0.028 | 24.085 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 73 | ALA | 0 | 0.025 | 0.001 | 23.899 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 74 | THR | 0 | -0.051 | -0.012 | 26.189 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 75 | ILE | 0 | -0.068 | -0.029 | 20.021 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 76 | GLY | 0 | 0.007 | 0.021 | 21.182 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 77 | VAL | 0 | -0.081 | -0.041 | 18.328 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 78 | ASP | -1 | -0.739 | -0.869 | 20.994 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 79 | PRO | 0 | -0.051 | -0.029 | 22.005 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 80 | LEU | 0 | 0.028 | 0.005 | 23.432 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 81 | ALA | 0 | -0.028 | 0.029 | 21.599 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 82 | SER | 0 | -0.024 | -0.026 | 20.146 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 83 | GLY | 0 | 0.092 | 0.048 | 22.286 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 84 | LYS | 1 | 0.939 | 0.973 | 14.156 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 85 | GLY | 0 | 0.005 | 0.007 | 17.249 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 86 | PHE | 0 | 0.037 | 0.006 | 11.795 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 87 | TRP | 0 | 0.048 | 0.014 | 18.031 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 88 | SER | 0 | 0.049 | 0.025 | 21.263 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 89 | GLU | -1 | -0.946 | -0.959 | 17.549 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 90 | MET | 0 | -0.020 | -0.014 | 17.297 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 91 | LEU | 0 | -0.031 | -0.017 | 22.369 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 92 | GLY | 0 | -0.021 | -0.001 | 25.040 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 93 | VAL | 0 | -0.041 | -0.028 | 25.477 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 94 | GLY | 0 | 0.058 | 0.026 | 26.420 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 95 | ASP | -1 | -0.911 | -0.963 | 27.193 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 96 | PHE | 0 | -0.055 | -0.008 | 29.693 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 97 | TYR | 0 | -0.031 | -0.048 | 30.054 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 98 | TYR | 0 | -0.085 | -0.069 | 25.238 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 99 | GLU | -1 | -0.864 | -0.915 | 31.565 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 100 | LEU | 0 | 0.037 | 0.022 | 34.541 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 101 | GLY | 0 | -0.017 | -0.016 | 34.977 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 102 | VAL | 0 | 0.007 | 0.013 | 35.284 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 103 | GLN | 0 | 0.103 | 0.066 | 37.816 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 104 | ILE | 0 | -0.033 | -0.019 | 38.094 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 105 | ILE | 0 | -0.054 | -0.024 | 37.133 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 106 | GLU | -1 | -0.864 | -0.948 | 41.286 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 107 | VAL | 0 | -0.024 | -0.010 | 43.894 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 108 | CYS | 0 | -0.053 | -0.028 | 43.768 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 109 | LEU | 0 | -0.035 | -0.014 | 43.702 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 110 | ALA | 0 | 0.036 | 0.024 | 47.385 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 111 | LEU | 0 | -0.018 | -0.027 | 49.237 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 112 | LYS | 1 | 0.957 | 0.987 | 47.899 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 113 | HIS | 0 | -0.043 | -0.019 | 50.936 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 114 | ARG | 1 | 0.901 | 0.964 | 54.537 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 115 | ASN | 0 | 0.040 | -0.007 | 50.714 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 116 | GLY | 0 | 0.062 | 0.048 | 52.989 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 117 | GLY | 0 | -0.022 | -0.009 | 48.791 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 118 | LEU | 0 | -0.009 | -0.007 | 47.784 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 119 | ILE | 0 | -0.019 | 0.010 | 46.514 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 120 | THR | 0 | 0.067 | 0.030 | 48.053 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 121 | LEU | 0 | -0.009 | -0.018 | 42.720 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 122 | GLU | -1 | -0.962 | -0.985 | 46.455 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 123 | GLU | -1 | -0.862 | -0.933 | 48.992 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 124 | LEU | 0 | 0.032 | 0.005 | 42.419 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 125 | HIS | 0 | -0.051 | -0.041 | 43.784 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 126 | GLN | 0 | 0.003 | -0.007 | 45.975 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 127 | GLN | 0 | -0.015 | -0.023 | 48.235 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 128 | VAL | 0 | 0.028 | 0.016 | 41.566 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 129 | LEU | 0 | -0.048 | -0.019 | 43.569 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 130 | LYS | 1 | 0.807 | 0.912 | 45.922 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 131 | GLY | 0 | 0.027 | 0.017 | 46.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 132 | ARG | 1 | 0.780 | 0.887 | 36.352 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 133 | GLY | 0 | -0.008 | 0.013 | 43.691 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 134 | LYS | 1 | 0.894 | 0.915 | 45.428 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 135 | PHE | 0 | -0.076 | -0.026 | 39.971 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 136 | ALA | 0 | 0.079 | 0.059 | 43.012 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 137 | GLN | 0 | -0.021 | -0.029 | 43.711 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 138 | ASP | -1 | -0.861 | -0.930 | 38.659 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 139 | VAL | 0 | 0.023 | 0.031 | 38.560 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 140 | SER | 0 | 0.000 | -0.023 | 38.754 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 141 | GLN | 0 | 0.096 | 0.018 | 40.488 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 142 | ASP | -1 | -0.824 | -0.901 | 36.212 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 143 | ASP | -1 | -0.768 | -0.834 | 35.641 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 144 | LEU | 0 | 0.045 | 0.025 | 36.430 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 145 | ILE | 0 | 0.002 | 0.003 | 37.027 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 146 | ARG | 1 | 0.753 | 0.850 | 31.459 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 147 | ALA | 0 | 0.028 | 0.017 | 33.399 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 148 | ILE | 0 | 0.004 | 0.008 | 34.359 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 149 | LYS | 1 | 0.925 | 0.952 | 32.934 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 150 | LYS | 1 | 0.848 | 0.899 | 26.527 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 151 | LEU | 0 | 0.020 | 0.027 | 31.584 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 152 | LYS | 1 | 0.870 | 0.934 | 33.959 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 153 | ALA | 0 | -0.024 | 0.001 | 29.548 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 154 | LEU | 0 | -0.075 | -0.034 | 31.562 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 155 | GLY | 0 | 0.004 | 0.010 | 33.704 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 156 | THR | 0 | -0.053 | -0.044 | 35.652 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 157 | GLY | 0 | 0.069 | 0.028 | 39.101 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 158 | PHE | 0 | 0.041 | 0.027 | 38.458 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 159 | GLY | 0 | -0.070 | -0.032 | 39.627 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 160 | ILE | 0 | -0.022 | 0.003 | 37.920 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 161 | ILE | 0 | 0.007 | 0.006 | 42.141 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 162 | PRO | 0 | 0.006 | 0.007 | 43.714 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 163 | VAL | 0 | 0.033 | 0.021 | 46.302 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 164 | GLY | 0 | 0.069 | 0.029 | 49.440 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 165 | GLY | 0 | -0.040 | -0.001 | 49.610 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 166 | THR | 0 | -0.033 | -0.021 | 47.380 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 167 | TYR | 0 | -0.013 | -0.009 | 42.538 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 168 | LEU | 0 | 0.011 | 0.004 | 46.177 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 169 | ILE | 0 | -0.042 | -0.027 | 42.511 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 170 | GLN | 0 | 0.026 | 0.022 | 44.174 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 171 | SER | 0 | -0.017 | -0.021 | 43.075 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 172 | VAL | 0 | 0.012 | 0.009 | 43.988 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 173 | PRO | 0 | -0.043 | -0.031 | 43.022 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 174 | ALA | 0 | 0.051 | 0.035 | 45.135 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 175 | GLU | -1 | -0.956 | -0.982 | 45.686 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 176 | LEU | 0 | -0.018 | -0.019 | 43.402 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 177 | ASN | 0 | 0.046 | 0.028 | 46.683 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 178 | MET | 0 | 0.067 | 0.035 | 48.451 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 179 | ASP | -1 | -0.823 | -0.886 | 49.772 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 180 | HIS | 0 | 0.007 | -0.009 | 50.716 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 181 | THR | 0 | -0.001 | 0.006 | 47.720 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 182 | VAL | 0 | 0.006 | -0.008 | 50.373 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 183 | VAL | 0 | 0.007 | 0.015 | 53.090 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 184 | LEU | 0 | 0.015 | 0.021 | 50.081 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 185 | GLN | 0 | -0.075 | -0.055 | 48.848 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 186 | LEU | 0 | -0.036 | -0.015 | 53.402 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 187 | ALA | 0 | -0.008 | -0.007 | 56.159 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 188 | GLU | -1 | -0.918 | -0.971 | 52.830 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 189 | LYS | 1 | 0.866 | 0.943 | 55.959 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 190 | ASN | 0 | -0.042 | -0.027 | 58.729 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 191 | GLY | 0 | 0.017 | 0.020 | 58.631 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 192 | TYR | 0 | -0.022 | -0.016 | 59.695 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 193 | VAL | 0 | 0.023 | 0.018 | 59.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 194 | THR | 0 | 0.009 | -0.003 | 62.225 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 195 | VAL | 0 | 0.061 | 0.032 | 64.831 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 196 | SER | 0 | -0.047 | -0.062 | 65.876 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 197 | GLU | -1 | -0.893 | -0.956 | 63.075 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 198 | ILE | 0 | -0.001 | 0.000 | 60.033 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 199 | LYN | 0 | 0.004 | 0.028 | 62.439 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 200 | ALA | 0 | -0.004 | 0.010 | 64.644 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 201 | SER | 0 | -0.018 | -0.017 | 61.138 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 202 | LEU | 0 | -0.024 | -0.013 | 56.970 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 203 | LYS | 1 | 0.810 | 0.908 | 60.281 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 204 | TRP | 0 | -0.027 | -0.008 | 55.758 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 205 | GLU | -1 | -0.877 | -0.945 | 62.544 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 206 | THR | 0 | 0.009 | -0.041 | 63.924 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 207 | GLU | -1 | -0.841 | -0.904 | 63.839 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 208 | ARG | 1 | 0.850 | 0.894 | 55.568 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 209 | ALA | 0 | 0.003 | 0.002 | 60.220 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 210 | ARG | 1 | 0.805 | 0.888 | 61.449 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 211 | GLN | 0 | -0.005 | -0.002 | 59.236 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 212 | VAL | 0 | -0.004 | 0.007 | 55.769 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 213 | LEU | 0 | -0.029 | -0.014 | 57.954 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 214 | GLU | -1 | -0.868 | -0.936 | 60.028 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 215 | HIS | 0 | -0.021 | 0.003 | 52.167 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 216 | LEU | 0 | 0.044 | 0.026 | 54.705 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 217 | LEU | 0 | -0.050 | -0.028 | 57.059 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 218 | LYS | 1 | 0.777 | 0.882 | 55.431 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 219 | GLU | -1 | -0.864 | -0.938 | 52.397 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 220 | GLY | 0 | -0.011 | 0.014 | 54.318 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 221 | LEU | 0 | -0.037 | -0.017 | 51.533 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 222 | ALA | 0 | -0.024 | -0.021 | 55.636 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 223 | TRP | 0 | -0.003 | 0.007 | 59.135 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 224 | LEU | 0 | -0.026 | -0.015 | 62.590 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 225 | ASP | -1 | -0.786 | -0.890 | 65.817 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 226 | LEU | 0 | -0.044 | -0.040 | 68.608 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 227 | GLN | 0 | -0.055 | -0.024 | 71.881 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 228 | ALA | 0 | 0.023 | 0.039 | 70.215 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 229 | PRO | 0 | 0.001 | -0.020 | 71.738 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 230 | GLY | 0 | -0.030 | -0.013 | 72.509 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 231 | GLU | -1 | -0.783 | -0.872 | 69.349 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 232 | ALA | 0 | -0.009 | 0.015 | 68.944 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 233 | HIS | 1 | 0.855 | 0.941 | 66.083 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 234 | TYR | 0 | 0.005 | -0.008 | 61.875 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 235 | TRP | 0 | 0.015 | -0.021 | 61.646 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 236 | LEU | 0 | -0.007 | -0.005 | 55.012 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 237 | PRO | 0 | -0.011 | -0.004 | 56.923 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 238 | ALA | 0 | -0.010 | 0.015 | 52.345 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 239 | LEU | 0 | -0.051 | -0.010 | 53.692 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 240 | PHE | 0 | -0.013 | -0.016 | 55.973 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 241 | THR | 0 | 0.004 | 0.007 | 57.032 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 242 | ASP | -1 | -0.899 | -0.955 | 57.963 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 243 | LEU | 0 | -0.028 | -0.009 | 55.536 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 244 | TYR | 0 | -0.023 | -0.024 | 57.782 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 245 | SER | 0 | -0.040 | -0.035 | 57.343 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 246 | GLN | 0 | 0.057 | 0.052 | 51.262 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 247 | GLU | -1 | -0.872 | -0.932 | 53.181 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 248 | ILE | 0 | -0.098 | -0.051 | 55.273 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 249 | THR | 0 | -0.008 | 0.000 | 52.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 250 | ALA | 0 | 0.008 | 0.005 | 50.061 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 251 | GLU | -1 | -0.999 | -0.990 | 48.944 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 252 | GLU | -1 | -0.984 | -0.982 | 44.232 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |