FMODB ID: M3MZZ
Calculation Name: 4UY3-A-Xray323
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4UY3
Chain ID: A
UniProt ID: A7X3E7
Base Structure: X-ray
Registration Date: 2021-09-07
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200129 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 195 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1923278.984351 |
---|---|
FMO2-HF: Nuclear repulsion | 1842812.514435 |
FMO2-HF: Total energy | -80466.469917 |
FMO2-MP2: Total energy | -80699.692329 |
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:23:MET )
Summations of interaction energy for
fragment #1(A:23:MET )
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. |
-7.694 | -3.476 | 9.873 | -4.814 | -9.28 | -0.012 |
Interaction energy analysis for fragmet #1(A:23:MET )
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 | 25 | SER | 0 | -0.026 | -0.011 | 3.169 | -3.981 | -1.666 | 0.015 | -1.058 | -1.273 | 0.003 |
4 | A | 26 | ASN | 0 | 0.007 | 0.001 | 2.432 | -3.074 | -2.838 | 4.447 | -1.619 | -3.065 | -0.018 |
5 | A | 27 | LYS | 1 | 0.996 | 0.995 | 1.808 | 1.187 | 1.050 | 5.007 | -1.591 | -3.280 | 0.007 |
6 | A | 28 | ARG | 1 | 0.996 | 0.993 | 4.560 | 0.649 | 0.853 | 0.001 | -0.028 | -0.177 | 0.000 |
7 | A | 29 | GLN | 0 | 0.071 | 0.039 | 7.164 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 30 | ILE | 0 | -0.049 | -0.015 | 6.271 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 31 | ILE | 0 | 0.015 | 0.002 | 9.214 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 32 | GLU | -1 | -0.931 | -0.963 | 11.290 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 33 | LYS | 1 | 0.990 | 1.000 | 12.460 | 0.618 | 0.618 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 34 | ALA | 0 | -0.004 | 0.001 | 13.711 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 35 | ILE | 0 | 0.007 | 0.001 | 15.352 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 36 | GLU | -1 | -0.978 | -0.992 | 16.787 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 37 | ARG | 1 | 0.821 | 0.897 | 18.213 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 38 | LYS | 1 | 0.947 | 0.969 | 19.743 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 39 | ASN | 0 | -0.026 | -0.020 | 21.569 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 40 | GLU | -1 | -0.938 | -0.957 | 22.281 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 41 | ILE | 0 | 0.011 | 0.028 | 23.397 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 42 | GLU | -1 | -0.932 | -0.980 | 25.656 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 43 | THR | 0 | -0.149 | -0.088 | 27.970 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 44 | LEU | 0 | 0.008 | 0.016 | 27.859 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 45 | PRO | 0 | 0.001 | 0.017 | 31.204 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 46 | PHE | 0 | 0.036 | -0.006 | 31.053 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 47 | ASP | -1 | -0.935 | -0.968 | 36.117 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 48 | GLN | 0 | 0.017 | -0.007 | 36.637 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 49 | ASN | 0 | 0.001 | 0.010 | 38.062 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 50 | LEU | 0 | 0.060 | 0.019 | 40.068 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 51 | ALA | 0 | -0.053 | -0.024 | 42.314 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 52 | GLN | 0 | -0.042 | -0.001 | 42.078 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 53 | LEU | 0 | 0.051 | 0.020 | 45.179 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 54 | SER | 0 | -0.116 | -0.089 | 47.560 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 55 | LYS | 1 | 0.888 | 0.952 | 48.346 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 56 | LEU | 0 | 0.014 | 0.028 | 49.502 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 57 | ASN | 0 | -0.014 | -0.011 | 52.862 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 58 | LEU | 0 | 0.011 | 0.022 | 48.795 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 59 | LYS | 1 | 0.862 | 0.915 | 52.901 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 60 | GLY | 0 | 0.093 | 0.059 | 54.376 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 61 | GLU | -1 | -0.777 | -0.909 | 52.559 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 62 | THR | 0 | 0.012 | 0.000 | 50.236 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 63 | LYS | 1 | 0.859 | 0.934 | 49.227 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 64 | THR | 0 | -0.016 | -0.006 | 49.027 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 65 | LYS | 1 | 0.882 | 0.939 | 42.113 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 66 | TYR | 0 | -0.005 | -0.019 | 44.906 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 67 | ASP | -1 | -0.879 | -0.954 | 44.269 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 68 | ALA | 0 | -0.059 | -0.029 | 44.062 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 69 | MET | 0 | 0.035 | 0.045 | 40.139 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 70 | LYS | 1 | 0.907 | 0.969 | 39.459 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 71 | LYS | 1 | 0.887 | 0.941 | 39.345 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 72 | ASP | -1 | -0.828 | -0.900 | 37.232 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 73 | ASN | 0 | 0.022 | 0.013 | 35.104 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 74 | VAL | 0 | -0.024 | 0.024 | 34.389 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 75 | GLU | -1 | -0.929 | -0.979 | 34.429 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 76 | SER | 0 | -0.017 | -0.024 | 31.622 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 77 | THR | 0 | -0.020 | -0.030 | 30.304 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 78 | ASN | 0 | -0.033 | -0.029 | 29.651 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 79 | LYS | 1 | 0.890 | 0.970 | 29.738 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 80 | TYR | 0 | 0.004 | -0.025 | 26.548 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 81 | LEU | 0 | 0.033 | 0.030 | 24.727 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 82 | ALA | 0 | -0.018 | -0.013 | 25.093 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 83 | PRO | 0 | -0.005 | -0.004 | 24.128 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 84 | VAL | 0 | 0.009 | 0.013 | 19.614 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 85 | GLU | -1 | -0.952 | -0.975 | 19.890 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 86 | GLU | -1 | -0.931 | -0.958 | 19.948 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 87 | LYS | 1 | 0.852 | 0.941 | 17.645 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 88 | ILE | 0 | 0.014 | 0.000 | 15.029 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 89 | HIS | 0 | 0.017 | 0.019 | 15.198 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 90 | ASN | 0 | -0.008 | -0.024 | 15.830 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 91 | ALA | 0 | 0.010 | 0.007 | 11.755 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 92 | GLU | -1 | -0.921 | -0.960 | 10.981 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 93 | ALA | 0 | -0.021 | -0.002 | 11.497 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 94 | LEU | 0 | -0.009 | -0.018 | 11.508 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 95 | LEU | 0 | -0.055 | -0.012 | 4.681 | -0.122 | -0.012 | 0.000 | -0.020 | -0.090 | 0.000 |
74 | A | 96 | ASP | -1 | -0.937 | -0.960 | 7.739 | 0.762 | 0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 97 | LYS | 1 | 0.923 | 0.964 | 9.414 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 98 | PHE | 0 | -0.072 | -0.049 | 5.445 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 99 | SER | 0 | -0.028 | -0.001 | 7.690 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 100 | PHE | 0 | -0.015 | -0.027 | 2.902 | -1.852 | -0.362 | 0.403 | -0.498 | -1.395 | -0.004 |
79 | A | 101 | ASN | 0 | 0.021 | 0.005 | 7.060 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 102 | ALA | 0 | 0.045 | 0.028 | 10.008 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 103 | SER | 0 | -0.031 | -0.028 | 8.670 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 104 | GLN | 0 | -0.027 | -0.015 | 8.051 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 105 | SER | 0 | 0.017 | 0.008 | 10.045 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 106 | GLU | -1 | -0.878 | -0.931 | 13.490 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 107 | ILE | 0 | -0.025 | -0.020 | 10.908 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 108 | ASP | -1 | -0.902 | -0.955 | 13.356 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 109 | ASP | -1 | -0.832 | -0.913 | 15.137 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 110 | ALA | 0 | -0.034 | -0.023 | 16.469 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 111 | ASN | 0 | -0.019 | -0.024 | 14.552 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 112 | GLU | -1 | -0.894 | -0.921 | 18.319 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 113 | LEU | 0 | -0.053 | -0.029 | 20.924 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 114 | MET | 0 | -0.028 | -0.018 | 18.159 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 115 | ASP | -1 | -0.826 | -0.885 | 21.400 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 116 | SER | 0 | -0.053 | -0.014 | 23.834 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 117 | TYR | 0 | -0.031 | -0.013 | 26.181 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 118 | GLU | -1 | -0.861 | -0.945 | 24.059 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 119 | GLN | 0 | -0.009 | -0.002 | 27.697 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 120 | SER | 0 | -0.093 | -0.057 | 29.748 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 121 | TYR | 0 | 0.041 | 0.011 | 31.025 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 122 | GLN | 0 | -0.005 | -0.006 | 30.301 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 123 | GLN | 0 | -0.004 | 0.005 | 33.460 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 124 | GLN | 0 | 0.045 | -0.003 | 35.731 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 125 | LEU | 0 | -0.037 | -0.014 | 34.762 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 126 | GLU | -1 | -0.973 | -0.970 | 37.889 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 127 | ASP | -1 | -0.781 | -0.903 | 39.625 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 128 | VAL | 0 | -0.078 | -0.039 | 41.367 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 129 | ASN | 0 | 0.014 | -0.001 | 40.228 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 130 | GLU | -1 | -0.952 | -0.955 | 43.801 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 131 | ILE | 0 | -0.022 | -0.016 | 45.714 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 132 | ILE | 0 | -0.030 | -0.024 | 45.075 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 133 | ALA | 0 | -0.007 | 0.000 | 47.677 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 134 | LEU | 0 | 0.051 | 0.017 | 49.513 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 135 | TYR | 0 | -0.066 | -0.045 | 51.727 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 136 | LYS | 1 | 0.913 | 0.965 | 51.365 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 137 | ASP | -1 | -0.877 | -0.939 | 53.358 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 138 | ASN | 0 | -0.057 | -0.041 | 55.240 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 139 | ASP | -1 | -0.806 | -0.893 | 57.287 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 140 | GLU | -1 | -0.919 | -0.944 | 56.045 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 141 | LEU | 0 | -0.054 | -0.032 | 58.510 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 142 | TYR | 0 | 0.028 | 0.012 | 61.363 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 143 | ASP | -1 | -0.919 | -0.958 | 62.385 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 144 | LYS | 1 | 0.860 | 0.938 | 63.899 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 145 | CYS | 0 | -0.006 | -0.007 | 64.865 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 146 | LYS | 1 | 0.946 | 0.970 | 66.492 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 147 | VAL | 0 | -0.063 | -0.029 | 68.285 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 148 | ASP | -1 | -0.808 | -0.910 | 68.469 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 149 | TYR | 0 | -0.017 | -0.010 | 71.458 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 150 | ARG | 1 | 0.928 | 0.958 | 71.391 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 151 | GLU | -1 | -0.951 | -0.975 | 72.907 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 152 | MET | 0 | 0.008 | 0.011 | 73.985 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 153 | LYS | 1 | 0.973 | 0.998 | 77.229 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 154 | ARG | 1 | 0.938 | 0.964 | 79.149 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 155 | ASP | -1 | -0.903 | -0.955 | 79.511 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 156 | VAL | 0 | 0.039 | 0.016 | 81.408 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 157 | LEU | 0 | -0.068 | -0.032 | 82.885 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 158 | ALA | 0 | -0.076 | -0.035 | 84.793 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 159 | ASN | 0 | -0.078 | -0.035 | 83.760 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 160 | ARG | 1 | 0.983 | 1.001 | 86.728 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 161 | HIS | 0 | 0.007 | -0.008 | 88.290 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 162 | GLN | 0 | -0.049 | -0.012 | 83.954 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 163 | PHE | 0 | 0.018 | 0.017 | 81.632 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 164 | GLY | 0 | -0.050 | -0.017 | 86.822 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 165 | GLU | -1 | -0.935 | -0.984 | 89.744 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 166 | ALA | 0 | -0.045 | -0.013 | 84.425 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 167 | ALA | 0 | 0.057 | 0.029 | 84.720 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 168 | SER | 0 | 0.017 | -0.018 | 85.350 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 169 | LEU | 0 | -0.017 | -0.002 | 83.263 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 170 | LEU | 0 | 0.048 | 0.022 | 80.246 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 171 | GLU | -1 | -0.894 | -0.949 | 80.703 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 172 | THR | 0 | -0.050 | -0.023 | 81.655 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 173 | GLU | -1 | -0.948 | -0.988 | 77.184 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 174 | ILE | 0 | -0.018 | -0.009 | 76.490 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 175 | GLU | -1 | -0.867 | -0.926 | 76.443 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 176 | LYS | 1 | 0.880 | 0.933 | 75.395 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 177 | PHE | 0 | -0.019 | -0.024 | 72.080 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 178 | GLU | -1 | -0.931 | -0.951 | 71.885 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 179 | PRO | 0 | 0.024 | 0.015 | 72.378 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 180 | ARG | 1 | 0.844 | 0.915 | 67.510 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 181 | LEU | 0 | 0.034 | 0.019 | 67.701 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 182 | GLU | -1 | -0.878 | -0.939 | 67.418 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 183 | GLN | 0 | -0.038 | -0.039 | 66.866 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 184 | TYR | 0 | -0.024 | -0.030 | 59.725 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 185 | GLU | -1 | -0.934 | -0.971 | 62.967 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 186 | VAL | 0 | -0.022 | -0.005 | 63.426 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 187 | LEU | 0 | 0.027 | 0.017 | 60.677 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 188 | LYS | 1 | 0.914 | 0.964 | 58.114 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 189 | ALA | 0 | -0.027 | 0.004 | 58.504 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 190 | ASP | -1 | -0.967 | -0.990 | 59.732 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 191 | GLY | 0 | -0.023 | -0.017 | 55.592 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 192 | ASN | 0 | -0.008 | 0.020 | 54.730 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 193 | TYR | 0 | 0.067 | 0.024 | 48.574 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 194 | VAL | 0 | 0.054 | 0.033 | 51.871 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 195 | GLN | 0 | -0.082 | -0.044 | 54.755 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 196 | ALA | 0 | 0.010 | 0.009 | 57.662 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 197 | HIS | 0 | 0.004 | 0.009 | 55.576 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 198 | ASN | 0 | -0.010 | -0.023 | 56.036 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 199 | HIS | 0 | -0.101 | -0.033 | 59.164 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 200 | ILE | 0 | 0.008 | -0.006 | 60.009 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 201 | ALA | 0 | 0.022 | 0.018 | 59.209 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 202 | ALA | 0 | -0.005 | 0.000 | 61.345 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 203 | LEU | 0 | -0.007 | -0.004 | 64.111 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 204 | ASN | 0 | 0.048 | 0.005 | 62.724 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 205 | GLU | -1 | -0.927 | -0.940 | 64.062 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 206 | GLN | 0 | 0.021 | 0.006 | 65.998 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 207 | MET | 0 | -0.022 | 0.014 | 69.038 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 208 | LYS | 1 | 0.909 | 0.960 | 63.867 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 209 | GLN | 0 | -0.061 | -0.045 | 67.508 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 210 | LEU | 0 | 0.015 | 0.010 | 71.447 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 211 | ARG | 1 | 0.943 | 0.961 | 68.898 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 212 | SER | 0 | -0.054 | -0.027 | 71.768 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 213 | TYR | 0 | -0.026 | -0.011 | 74.304 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 214 | MET | 0 | -0.052 | -0.015 | 77.122 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 215 | HIS | 0 | -0.056 | -0.008 | 75.800 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 216 | GLY | 0 | 0.016 | -0.009 | 79.569 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 1 | NME | 0 | -0.019 | 0.014 | 82.912 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |