![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: LZG19
Calculation Name: 3MUQ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3MUQ
Chain ID: A
UniProt ID: Q87PK2
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 | 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 | 233 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2810017.665481 |
---|---|
FMO2-HF: Nuclear repulsion | 2718637.628856 |
FMO2-HF: Total energy | -91380.036625 |
FMO2-MP2: Total energy | -91646.62024 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F027122/ligand_interaction/ligand_F027122.png)
Ligand Interaction
![ligand interaction](./Kdata/F027122/ligand_interaction/ligand_interaction_F027122.png)
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:27:GLU)
Summations of interaction energy for
fragment #1(A:27: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. |
-27.113 | -26.483 | 21.298 | -10.531 | -11.395 | 0.098 |
Interaction energy analysis for fragmet #1(A:27: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 | 29 | VAL | 0 | -0.005 | 0.010 | 3.774 | 5.108 | 7.100 | -0.031 | -0.724 | -1.237 | 0.002 |
4 | A | 30 | ARG | 1 | 0.849 | 0.909 | 6.715 | -41.649 | -41.649 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 31 | LEU | 0 | 0.020 | 0.006 | 9.768 | -0.822 | -0.822 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 32 | ALA | 0 | 0.008 | 0.021 | 13.062 | -1.165 | -1.165 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 33 | THR | 0 | -0.009 | -0.034 | 16.371 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 34 | THR | 0 | 0.011 | -0.007 | 19.254 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 35 | THR | 0 | 0.017 | 0.004 | 22.327 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 36 | SER | 0 | 0.002 | 0.000 | 24.300 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 37 | THR | 0 | 0.013 | 0.000 | 20.370 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 38 | TYR | 0 | -0.011 | 0.011 | 17.810 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 39 | HIS | 0 | 0.041 | 0.012 | 21.162 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 40 | SER | 0 | -0.103 | -0.063 | 22.944 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 41 | GLY | 0 | 0.102 | 0.052 | 21.665 | -0.438 | -0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 42 | LEU | 0 | -0.044 | -0.017 | 19.510 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 43 | LEU | 0 | 0.007 | -0.025 | 15.235 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 44 | ASP | -1 | -0.868 | -0.926 | 15.916 | 16.288 | 16.288 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 45 | TYR | 0 | -0.030 | -0.012 | 17.579 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 46 | LEU | 0 | -0.052 | -0.029 | 15.562 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 47 | LEU | 0 | -0.003 | -0.005 | 11.097 | 0.633 | 0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 48 | PRO | 0 | 0.057 | 0.037 | 11.232 | 1.342 | 1.342 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 49 | GLN | 0 | -0.020 | -0.017 | 12.191 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 50 | PHE | 0 | 0.037 | 0.018 | 7.380 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 51 | GLU | -1 | -0.776 | -0.863 | 6.471 | 27.759 | 27.759 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 52 | LYS | 1 | 0.897 | 0.952 | 8.268 | -16.904 | -16.904 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 53 | ASP | -1 | -0.820 | -0.867 | 10.954 | 18.175 | 18.175 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 54 | THR | 0 | -0.058 | -0.044 | 7.131 | 1.147 | 1.147 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 55 | GLY | 0 | -0.009 | 0.010 | 5.511 | 1.971 | 1.971 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 56 | TYR | 0 | -0.068 | -0.022 | 2.402 | -12.615 | -8.546 | 4.199 | -3.229 | -5.039 | 0.022 |
31 | A | 57 | LYS | 1 | 0.827 | 0.901 | 3.498 | -35.589 | -34.900 | 0.003 | -0.200 | -0.491 | 0.000 |
32 | A | 58 | VAL | 0 | -0.017 | -0.018 | 5.238 | 3.773 | 3.728 | -0.001 | -0.010 | 0.056 | 0.000 |
33 | A | 59 | ASP | -1 | -0.887 | -0.927 | 8.497 | 30.405 | 30.405 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 60 | VAL | 0 | -0.010 | -0.022 | 10.629 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 61 | ILE | 0 | -0.016 | -0.003 | 12.798 | -0.938 | -0.938 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 62 | ALA | 0 | -0.004 | -0.001 | 16.631 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 63 | ALA | 0 | -0.017 | -0.013 | 20.047 | -0.536 | -0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 64 | GLY | 0 | 0.039 | 0.021 | 22.908 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 65 | THR | 0 | 0.055 | 0.007 | 23.973 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 66 | GLY | 0 | 0.027 | 0.020 | 24.064 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 67 | LYS | 1 | 0.923 | 0.964 | 21.566 | -13.418 | -13.418 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 68 | ALA | 0 | 0.059 | 0.025 | 19.895 | 0.576 | 0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 69 | LEU | 0 | 0.022 | 0.006 | 19.395 | 0.735 | 0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 70 | LYS | 1 | 0.825 | 0.921 | 20.635 | -13.095 | -13.095 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 71 | MET | 0 | 0.006 | 0.004 | 16.980 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 72 | GLY | 0 | 0.020 | 0.021 | 16.207 | 1.257 | 1.257 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 73 | GLU | -1 | -0.849 | -0.914 | 17.239 | 13.792 | 13.792 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 74 | ASN | 0 | -0.053 | -0.025 | 18.907 | -0.810 | -0.810 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 75 | GLY | 0 | 0.025 | 0.033 | 14.902 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 76 | ASP | -1 | -0.856 | -0.933 | 13.548 | 20.132 | 20.132 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 77 | VAL | 0 | -0.088 | -0.044 | 11.508 | 1.703 | 1.703 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 78 | ASP | -1 | -0.725 | -0.846 | 7.508 | 42.666 | 42.666 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 79 | LEU | 0 | -0.047 | -0.018 | 10.244 | -1.166 | -1.166 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 80 | VAL | 0 | -0.016 | 0.001 | 12.995 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 81 | MET | 0 | 0.027 | 0.014 | 15.852 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 82 | THR | 0 | -0.064 | -0.040 | 18.703 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 83 | HIS | 0 | 0.060 | 0.034 | 22.407 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 84 | ALA | 0 | -0.039 | -0.031 | 25.747 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 85 | PRO | 0 | 0.040 | 0.017 | 27.057 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 86 | LYS | 1 | 0.918 | 0.964 | 28.301 | -9.324 | -9.324 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 87 | ALA | 0 | 0.030 | 0.011 | 26.962 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 88 | GLU | -1 | -0.733 | -0.844 | 22.933 | 13.480 | 13.480 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 89 | GLY | 0 | 0.015 | 0.013 | 24.566 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 90 | THR | 0 | 0.008 | 0.003 | 26.921 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 91 | PHE | 0 | -0.024 | -0.012 | 18.018 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 92 | VAL | 0 | -0.007 | -0.019 | 21.422 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 93 | GLU | -1 | -0.931 | -0.943 | 23.361 | 11.007 | 11.007 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 94 | LYS | 1 | 0.874 | 0.939 | 25.170 | -11.744 | -11.744 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 95 | GLY | 0 | 0.049 | 0.033 | 22.462 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 96 | TYR | 0 | -0.113 | -0.088 | 20.110 | 0.563 | 0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 97 | GLY | 0 | 0.020 | 0.016 | 17.601 | 1.224 | 1.224 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 98 | VAL | 0 | -0.003 | -0.014 | 15.840 | -0.969 | -0.969 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 99 | LEU | 0 | -0.033 | -0.028 | 15.108 | 0.708 | 0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 100 | PRO | 0 | 0.006 | 0.022 | 17.960 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 101 | ARG | 1 | 0.852 | 0.900 | 15.096 | -19.271 | -19.271 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 102 | LYS | 1 | 0.877 | 0.948 | 20.858 | -11.938 | -11.938 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 103 | LEU | 0 | 0.017 | 0.014 | 17.863 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 104 | MET | 0 | 0.017 | 0.015 | 21.965 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 105 | TYR | 0 | -0.001 | -0.014 | 25.300 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 106 | ASN | 0 | -0.005 | 0.003 | 26.451 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 107 | ASP | -1 | -0.775 | -0.847 | 30.017 | 8.752 | 8.752 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 108 | PHE | 0 | 0.009 | -0.005 | 30.808 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 109 | VAL | 0 | -0.007 | -0.003 | 36.023 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 110 | ILE | 0 | 0.006 | 0.012 | 39.820 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 111 | VAL | 0 | 0.007 | 0.005 | 42.468 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 112 | GLY | 0 | 0.060 | 0.008 | 44.907 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 113 | PRO | 0 | 0.039 | 0.039 | 48.178 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 114 | LYS | 1 | 0.888 | 0.927 | 51.806 | -5.908 | -5.908 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 115 | ALA | 0 | -0.011 | -0.008 | 53.551 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 116 | ASP | -1 | -0.741 | -0.848 | 51.493 | 6.201 | 6.201 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 117 | PRO | 0 | 0.004 | 0.002 | 52.951 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 118 | ALA | 0 | 0.005 | -0.004 | 51.053 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 119 | LYS | 1 | 0.793 | 0.903 | 53.021 | -5.713 | -5.713 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 120 | ILE | 0 | 0.064 | 0.038 | 46.796 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 121 | LYS | 1 | 0.792 | 0.905 | 49.161 | -6.175 | -6.175 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 122 | ASP | -1 | -0.972 | -0.977 | 49.831 | 6.168 | 6.168 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 123 | ASP | -1 | -0.864 | -0.928 | 47.720 | 6.571 | 6.571 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 124 | GLU | -1 | -0.969 | -0.988 | 46.918 | 6.756 | 6.756 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 125 | SER | 0 | -0.089 | -0.075 | 42.236 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 126 | VAL | 0 | 0.036 | -0.009 | 38.445 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 127 | LEU | 0 | -0.056 | -0.036 | 38.467 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 128 | ASP | -1 | -0.797 | -0.861 | 42.356 | 7.050 | 7.050 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 129 | VAL | 0 | 0.080 | 0.058 | 43.998 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 130 | PHE | 0 | -0.059 | -0.042 | 38.911 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 131 | LYS | 1 | 0.859 | 0.907 | 44.174 | -7.311 | -7.311 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 132 | GLU | -1 | -0.819 | -0.881 | 46.605 | 6.079 | 6.079 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 133 | ILE | 0 | -0.037 | -0.024 | 45.312 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 134 | ALA | 0 | -0.018 | -0.010 | 45.988 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 135 | ASN | 0 | -0.037 | -0.024 | 48.040 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 136 | LYS | 1 | 0.777 | 0.884 | 51.294 | -6.163 | -6.163 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 137 | ASN | 0 | -0.025 | -0.004 | 50.698 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 138 | ALA | 0 | 0.000 | 0.012 | 49.962 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 139 | THR | 0 | 0.015 | -0.001 | 48.058 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 140 | PHE | 0 | -0.029 | -0.006 | 40.302 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 141 | ILE | 0 | -0.008 | 0.011 | 41.732 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 142 | SER | 0 | -0.064 | -0.050 | 37.569 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 143 | ARG | 1 | 0.813 | 0.862 | 31.398 | -9.523 | -9.523 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 144 | GLY | 0 | 0.025 | 0.013 | 35.795 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 145 | ASP | -1 | -0.741 | -0.842 | 32.671 | 9.394 | 9.394 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 146 | ASP | -1 | -0.875 | -0.914 | 28.410 | 10.302 | 10.302 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 147 | SER | 0 | -0.030 | -0.033 | 27.962 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 148 | GLY | 0 | 0.061 | 0.022 | 27.482 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 149 | THR | 0 | -0.013 | -0.024 | 28.042 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 150 | HIS | 0 | 0.031 | 0.037 | 31.639 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 151 | LYS | 1 | 0.857 | 0.910 | 26.535 | -11.083 | -11.083 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 152 | LYS | 1 | 0.821 | 0.915 | 30.477 | -10.121 | -10.121 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 153 | GLU | -1 | -0.727 | -0.823 | 31.914 | 8.147 | 8.147 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 154 | MET | 0 | 0.015 | 0.003 | 32.781 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 155 | GLY | 0 | 0.013 | 0.015 | 32.886 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 156 | PHE | 0 | -0.051 | -0.028 | 33.622 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 157 | TRP | 0 | 0.055 | 0.019 | 36.955 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 158 | ALA | 0 | 0.056 | 0.039 | 35.029 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 159 | GLN | 0 | -0.102 | -0.063 | 34.501 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 160 | THR | 0 | -0.071 | -0.047 | 38.046 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 161 | LYS | 1 | 0.832 | 0.924 | 38.605 | -8.462 | -8.462 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 162 | ILE | 0 | 0.000 | 0.021 | 41.673 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 163 | GLU | -1 | -0.879 | -0.928 | 40.255 | 7.842 | 7.842 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 164 | PRO | 0 | -0.034 | -0.009 | 39.287 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 165 | ASN | 0 | -0.029 | -0.044 | 42.554 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 166 | PHE | 0 | -0.038 | 0.005 | 44.443 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 167 | GLY | 0 | 0.062 | 0.023 | 47.690 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 168 | GLY | 0 | -0.042 | -0.023 | 49.360 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 169 | TYR | 0 | -0.079 | -0.046 | 39.072 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 170 | ARG | 1 | 0.948 | 0.963 | 44.366 | -6.552 | -6.552 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 171 | SER | 0 | 0.034 | 0.017 | 38.759 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 172 | VAL | 0 | -0.032 | -0.019 | 39.612 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 173 | GLY | 0 | 0.030 | 0.034 | 36.561 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 174 | GLN | 0 | -0.074 | -0.038 | 36.776 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 175 | GLY | 0 | 0.069 | 0.033 | 34.595 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 176 | MET | 0 | 0.004 | 0.021 | 34.896 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 177 | GLY | 0 | 0.042 | 0.013 | 36.709 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 178 | PRO | 0 | -0.004 | -0.016 | 38.114 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 179 | THR | 0 | 0.013 | 0.008 | 38.308 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 180 | LEU | 0 | 0.008 | 0.003 | 40.072 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 181 | ASN | 0 | 0.021 | -0.003 | 42.813 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 182 | MET | 0 | 0.006 | 0.013 | 44.068 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 183 | ALA | 0 | 0.005 | -0.003 | 44.557 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 184 | SER | 0 | 0.035 | 0.023 | 46.428 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 185 | GLU | -1 | -0.948 | -0.961 | 48.738 | 5.874 | 5.874 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 186 | MET | 0 | -0.065 | -0.039 | 49.062 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 187 | GLN | 0 | -0.087 | -0.048 | 50.998 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 188 | GLY | 0 | -0.017 | -0.016 | 48.386 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 189 | TYR | 0 | -0.045 | -0.074 | 45.627 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 190 | THR | 0 | -0.017 | -0.021 | 40.884 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 191 | MET | 0 | -0.032 | 0.000 | 34.575 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 192 | SER | 0 | 0.009 | -0.022 | 37.408 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 193 | ASP | -1 | -0.815 | -0.872 | 33.442 | 9.094 | 9.094 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 194 | ARG | 1 | 0.835 | 0.857 | 35.326 | -8.468 | -8.468 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 195 | GLY | 0 | 0.020 | 0.013 | 35.292 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 196 | THR | 0 | -0.047 | -0.066 | 35.349 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 197 | TRP | 0 | 0.007 | -0.004 | 37.636 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 198 | LEU | 0 | -0.022 | -0.012 | 38.840 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 199 | ALA | 0 | -0.037 | -0.011 | 39.173 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 200 | TYR | 0 | -0.006 | -0.010 | 39.615 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 201 | GLN | 0 | 0.026 | 0.024 | 43.437 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 202 | ASN | 0 | -0.041 | -0.024 | 45.960 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 203 | LYS | 1 | 0.863 | 0.950 | 43.314 | -7.221 | -7.221 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 204 | LEU | 0 | -0.049 | -0.011 | 43.957 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 205 | ASP | -1 | -0.889 | -0.928 | 48.666 | 5.922 | 5.922 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 206 | LEU | 0 | -0.070 | -0.037 | 46.196 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 207 | GLU | -1 | -0.833 | -0.904 | 48.352 | 6.148 | 6.148 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 208 | ILE | 0 | 0.005 | -0.001 | 42.763 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 209 | LEU | 0 | -0.092 | -0.041 | 45.918 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 210 | PHE | 0 | 0.070 | 0.035 | 41.775 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 211 | GLN | 0 | 0.046 | 0.011 | 41.125 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 212 | GLY | 0 | -0.002 | 0.016 | 41.002 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 213 | ASP | -1 | -0.656 | -0.820 | 38.769 | 8.295 | 8.295 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 214 | GLU | -1 | -0.866 | -0.926 | 35.735 | 9.236 | 9.236 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 215 | LYS | 1 | 0.780 | 0.876 | 34.355 | -8.153 | -8.153 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 216 | LEU | 0 | -0.020 | -0.006 | 33.971 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 217 | PHE | 0 | 0.030 | 0.022 | 33.012 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 218 | ASN | 0 | -0.064 | -0.042 | 28.677 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 219 | PRO | 0 | 0.002 | 0.002 | 27.915 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 220 | TYR | 0 | -0.002 | 0.002 | 22.401 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 221 | GLN | 0 | -0.044 | -0.050 | 21.522 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 222 | VAL | 0 | 0.001 | 0.009 | 15.191 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 223 | ILE | 0 | -0.050 | -0.033 | 17.114 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 224 | LEU | 0 | 0.030 | 0.023 | 11.568 | 0.795 | 0.795 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 225 | VAL | 0 | 0.028 | 0.022 | 12.690 | -1.958 | -1.958 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 226 | ASN | 0 | -0.032 | -0.032 | 13.398 | 2.039 | 2.039 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 227 | PRO | 0 | 0.010 | 0.008 | 11.779 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 228 | GLU | -1 | -0.925 | -0.955 | 13.580 | 15.532 | 15.532 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 229 | ARG | 1 | 0.840 | 0.930 | 16.949 | -16.520 | -16.520 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 230 | TYR | 0 | -0.064 | -0.045 | 13.409 | -0.576 | -0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 231 | PRO | 0 | 0.026 | 0.013 | 12.247 | 2.169 | 2.169 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 232 | THR | 0 | -0.030 | -0.015 | 10.678 | 1.444 | 1.444 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 233 | ILE | 0 | -0.041 | -0.001 | 8.711 | 3.700 | 3.700 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 234 | ASN | 0 | -0.001 | -0.022 | 1.702 | -23.628 | -30.012 | 17.132 | -6.331 | -4.416 | 0.074 |
209 | A | 235 | TYR | 0 | 0.033 | -0.002 | 5.761 | -1.985 | -1.973 | -0.001 | 0.001 | -0.012 | 0.000 |
210 | A | 236 | GLN | 0 | -0.023 | -0.003 | 4.725 | -1.451 | -1.364 | -0.001 | -0.003 | -0.083 | 0.000 |
211 | A | 237 | GLY | 0 | 0.085 | 0.029 | 4.385 | -4.253 | -4.069 | -0.001 | -0.033 | -0.150 | 0.000 |
212 | A | 238 | ALA | 0 | -0.008 | -0.003 | 5.107 | -7.429 | -7.403 | -0.001 | -0.002 | -0.023 | 0.000 |
213 | A | 239 | LYS | 1 | 0.856 | 0.890 | 8.411 | -26.461 | -26.461 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 240 | ALA | 0 | 0.008 | 0.020 | 7.451 | -3.188 | -3.188 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 241 | PHE | 0 | 0.028 | 0.012 | 8.847 | -3.212 | -3.212 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 242 | SER | 0 | 0.023 | 0.016 | 10.374 | -3.002 | -3.002 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 243 | ASP | -1 | -0.793 | -0.873 | 12.952 | 19.942 | 19.942 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 244 | TRP | 0 | -0.035 | -0.017 | 12.075 | -1.464 | -1.464 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 245 | LEU | 0 | -0.024 | -0.013 | 13.985 | -1.539 | -1.539 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 246 | VAL | 0 | -0.044 | -0.021 | 16.091 | -1.175 | -1.175 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 247 | ASN | 0 | -0.060 | -0.026 | 17.025 | -1.479 | -1.479 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 248 | PRO | 0 | 0.020 | -0.007 | 19.085 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 249 | ARG | 1 | 0.873 | 0.911 | 15.715 | -16.841 | -16.841 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 250 | GLY | 0 | 0.072 | 0.055 | 17.204 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 251 | GLN | 0 | -0.045 | -0.039 | 17.800 | -1.028 | -1.028 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 252 | GLU | -1 | -0.961 | -0.959 | 21.367 | 12.072 | 12.072 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 253 | LEU | 0 | -0.001 | -0.001 | 17.398 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 254 | ILE | 0 | -0.002 | -0.005 | 18.630 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 255 | ASN | 0 | -0.043 | -0.043 | 21.983 | -0.778 | -0.778 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 256 | GLY | 0 | 0.022 | 0.019 | 24.581 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 257 | PHE | 0 | -0.041 | -0.017 | 22.939 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 258 | ARG | 1 | 0.817 | 0.904 | 25.037 | -11.526 | -11.526 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 259 | LEU | 0 | 0.000 | 0.034 | 27.745 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |