![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 94732
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 | 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 | 233 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2813091.640085 |
---|---|
FMO2-HF: Nuclear repulsion | 2721711.23467 |
FMO2-HF: Total energy | -91380.405415 |
FMO2-MP2: Total energy | -91646.949271 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F027121/ligand_interaction/ligand_F027121.png)
Ligand Interaction
![ligand interaction](./Kdata/F027121/ligand_interaction/ligand_interaction_F027121.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. |
-58.23 | -61.238 | 31.281 | -14.243 | -14.032 | 0.141 |
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 | -0.004 | 0.009 | 3.830 | 7.106 | 9.070 | -0.014 | -0.778 | -1.173 | 0.002 |
4 | A | 30 | ARG | 1 | 0.835 | 0.906 | 6.580 | -39.000 | -39.000 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 31 | LEU | 0 | 0.031 | 0.011 | 9.920 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 32 | ALA | 0 | 0.003 | 0.021 | 13.003 | -1.392 | -1.392 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 33 | THR | 0 | -0.005 | -0.025 | 16.445 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 34 | THR | 0 | 0.004 | -0.011 | 19.323 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 35 | THR | 0 | 0.007 | -0.006 | 22.712 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 36 | SER | 0 | 0.003 | -0.003 | 24.341 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 37 | THR | 0 | -0.004 | -0.009 | 20.485 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 38 | TYR | 0 | -0.005 | 0.019 | 18.279 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 39 | HIS | 0 | 0.040 | 0.007 | 21.457 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 40 | SER | 0 | -0.082 | -0.050 | 23.127 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 41 | GLY | 0 | 0.078 | 0.040 | 21.493 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 42 | LEU | 0 | -0.051 | -0.021 | 19.658 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 43 | LEU | 0 | 0.006 | -0.019 | 15.230 | 0.480 | 0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 44 | ASP | -1 | -0.858 | -0.924 | 16.005 | 16.534 | 16.534 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 45 | TYR | 0 | -0.039 | -0.014 | 17.403 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 46 | LEU | 0 | -0.033 | -0.020 | 15.458 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 47 | LEU | 0 | 0.008 | -0.004 | 11.027 | 0.669 | 0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 48 | PRO | 0 | 0.032 | 0.023 | 11.242 | 1.374 | 1.374 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 49 | GLN | 0 | -0.030 | -0.020 | 12.331 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 50 | PHE | 0 | 0.036 | 0.015 | 7.320 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 51 | GLU | -1 | -0.756 | -0.848 | 6.574 | 27.489 | 27.489 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 52 | LYS | 1 | 0.892 | 0.948 | 8.510 | -17.221 | -17.221 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 53 | ASP | -1 | -0.783 | -0.841 | 11.212 | 18.182 | 18.182 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 54 | THR | 0 | -0.074 | -0.050 | 6.852 | 1.236 | 1.236 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 55 | GLY | 0 | -0.022 | -0.002 | 5.453 | 2.609 | 2.609 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 56 | TYR | 0 | -0.085 | -0.045 | 1.709 | -30.122 | -32.866 | 18.368 | -7.856 | -7.768 | 0.069 |
31 | A | 57 | LYS | 1 | 0.820 | 0.901 | 3.743 | -34.432 | -33.843 | 0.000 | -0.182 | -0.409 | 0.000 |
32 | A | 58 | VAL | 0 | -0.023 | -0.029 | 5.528 | 4.504 | 4.504 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 59 | ASP | -1 | -0.871 | -0.921 | 8.431 | 29.779 | 29.779 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 60 | VAL | 0 | -0.007 | -0.019 | 10.804 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 61 | ILE | 0 | -0.011 | -0.004 | 12.919 | -1.115 | -1.115 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 62 | ALA | 0 | 0.013 | 0.008 | 16.890 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 63 | ALA | 0 | -0.016 | -0.007 | 20.263 | -0.648 | -0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 64 | GLY | 0 | 0.053 | 0.026 | 23.141 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 65 | THR | 0 | 0.048 | -0.003 | 24.264 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 66 | GLY | 0 | 0.020 | 0.022 | 24.107 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 67 | LYS | 1 | 0.926 | 0.965 | 21.612 | -13.366 | -13.366 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 68 | ALA | 0 | 0.040 | 0.017 | 20.039 | 0.571 | 0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 69 | LEU | 0 | 0.036 | 0.008 | 19.510 | 0.752 | 0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 70 | LYS | 1 | 0.819 | 0.916 | 21.065 | -13.158 | -13.158 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 71 | MET | 0 | -0.004 | 0.001 | 17.071 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 72 | GLY | 0 | 0.027 | 0.008 | 16.610 | 1.098 | 1.098 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 73 | GLU | -1 | -0.842 | -0.893 | 17.695 | 13.645 | 13.645 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 74 | ASN | 0 | -0.074 | -0.042 | 18.740 | -0.806 | -0.806 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 75 | GLY | 0 | 0.047 | 0.047 | 14.986 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 76 | ASP | -1 | -0.823 | -0.909 | 13.559 | 19.621 | 19.621 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 77 | VAL | 0 | -0.100 | -0.044 | 11.861 | 1.303 | 1.303 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 78 | ASP | -1 | -0.712 | -0.839 | 7.621 | 40.952 | 40.952 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 79 | LEU | 0 | -0.056 | -0.021 | 10.468 | -0.984 | -0.984 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 80 | VAL | 0 | -0.014 | 0.005 | 13.267 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 81 | MET | 0 | 0.018 | 0.010 | 15.866 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 82 | THR | 0 | -0.061 | -0.040 | 18.753 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 83 | HIS | 0 | 0.060 | 0.046 | 22.547 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 84 | ALA | 0 | -0.024 | -0.015 | 26.040 | -0.584 | -0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 85 | PRO | 0 | 0.024 | 0.004 | 27.616 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 86 | LYS | 1 | 0.855 | 0.917 | 28.597 | -9.344 | -9.344 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 87 | ALA | 0 | 0.020 | 0.013 | 27.263 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 88 | GLU | -1 | -0.720 | -0.844 | 23.395 | 13.419 | 13.419 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 89 | GLY | 0 | 0.033 | 0.017 | 24.776 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 90 | THR | 0 | -0.002 | 0.000 | 27.034 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 91 | PHE | 0 | -0.023 | -0.016 | 18.205 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 92 | VAL | 0 | 0.000 | -0.010 | 21.810 | 0.497 | 0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 93 | GLU | -1 | -0.916 | -0.945 | 23.638 | 11.006 | 11.006 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 94 | LYS | 1 | 0.857 | 0.934 | 25.373 | -11.871 | -11.871 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 95 | GLY | 0 | 0.056 | 0.038 | 22.490 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 96 | TYR | 0 | -0.098 | -0.088 | 20.612 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 97 | GLY | 0 | 0.015 | 0.004 | 17.640 | 1.219 | 1.219 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 98 | VAL | 0 | -0.018 | -0.010 | 15.617 | -0.983 | -0.983 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 99 | LEU | 0 | -0.023 | -0.020 | 14.631 | 0.781 | 0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 100 | PRO | 0 | -0.006 | 0.014 | 17.762 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 101 | ARG | 1 | 0.854 | 0.900 | 14.821 | -19.682 | -19.682 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 102 | LYS | 1 | 0.789 | 0.895 | 20.809 | -12.129 | -12.129 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 103 | LEU | 0 | 0.010 | 0.019 | 18.091 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 104 | MET | 0 | 0.034 | 0.036 | 21.932 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 105 | TYR | 0 | 0.000 | -0.003 | 25.437 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 106 | ASN | 0 | -0.006 | -0.001 | 26.020 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 107 | ASP | -1 | -0.794 | -0.867 | 29.978 | 8.855 | 8.855 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 108 | PHE | 0 | 0.009 | -0.003 | 31.139 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 109 | VAL | 0 | -0.029 | -0.010 | 36.361 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 110 | ILE | 0 | -0.001 | 0.010 | 40.154 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 111 | VAL | 0 | 0.006 | 0.002 | 42.586 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 112 | GLY | 0 | 0.071 | 0.021 | 45.002 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 113 | PRO | 0 | 0.040 | 0.034 | 48.230 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 114 | LYS | 1 | 0.874 | 0.923 | 51.925 | -5.944 | -5.944 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 115 | ALA | 0 | -0.009 | -0.003 | 53.548 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 116 | ASP | -1 | -0.741 | -0.854 | 51.879 | 6.185 | 6.185 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 117 | PRO | 0 | -0.009 | -0.003 | 53.175 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 118 | ALA | 0 | 0.016 | 0.004 | 51.221 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 119 | LYS | 1 | 0.764 | 0.886 | 53.317 | -5.709 | -5.709 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 120 | ILE | 0 | 0.062 | 0.024 | 47.237 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 121 | LYS | 1 | 0.771 | 0.890 | 49.235 | -6.235 | -6.235 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 122 | ASP | -1 | -0.949 | -0.971 | 49.794 | 6.202 | 6.202 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 123 | ASP | -1 | -0.870 | -0.932 | 47.876 | 6.581 | 6.581 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 124 | GLU | -1 | -0.959 | -0.987 | 47.455 | 6.728 | 6.728 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 125 | SER | 0 | -0.104 | -0.082 | 42.494 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 126 | VAL | 0 | 0.018 | -0.002 | 38.441 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 127 | LEU | 0 | -0.036 | -0.022 | 38.488 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 128 | ASP | -1 | -0.808 | -0.855 | 42.337 | 7.065 | 7.065 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 129 | VAL | 0 | 0.082 | 0.051 | 44.214 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 130 | PHE | 0 | -0.049 | -0.037 | 38.971 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 131 | LYS | 1 | 0.828 | 0.887 | 44.168 | -7.278 | -7.278 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 132 | GLU | -1 | -0.777 | -0.867 | 46.738 | 6.086 | 6.086 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 133 | ILE | 0 | -0.038 | -0.020 | 45.356 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 134 | ALA | 0 | -0.015 | 0.004 | 46.391 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 135 | ASN | 0 | -0.061 | -0.037 | 48.476 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 136 | LYS | 1 | 0.767 | 0.876 | 51.705 | -6.191 | -6.191 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 137 | ASN | 0 | -0.031 | -0.017 | 50.984 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 138 | ALA | 0 | 0.018 | 0.022 | 50.251 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 139 | THR | 0 | -0.011 | -0.010 | 48.375 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 140 | PHE | 0 | -0.022 | -0.008 | 40.633 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 141 | ILE | 0 | -0.008 | 0.010 | 42.248 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 142 | SER | 0 | -0.056 | -0.053 | 37.973 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 143 | ARG | 1 | 0.837 | 0.878 | 31.968 | -9.542 | -9.542 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 144 | GLY | 0 | 0.019 | 0.008 | 36.207 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 145 | ASP | -1 | -0.750 | -0.848 | 32.854 | 9.436 | 9.436 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 146 | ASP | -1 | -0.857 | -0.907 | 28.415 | 10.411 | 10.411 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 147 | SER | 0 | -0.030 | -0.034 | 28.190 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 148 | GLY | 0 | 0.047 | 0.014 | 27.842 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 149 | THR | 0 | -0.008 | -0.014 | 28.383 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 150 | HIS | 0 | 0.042 | 0.038 | 31.972 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 151 | LYS | 1 | 0.864 | 0.920 | 26.397 | -11.181 | -11.181 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 152 | LYS | 1 | 0.809 | 0.912 | 30.556 | -10.049 | -10.049 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 153 | GLU | -1 | -0.729 | -0.822 | 32.180 | 8.148 | 8.148 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 154 | MET | 0 | 0.014 | 0.007 | 32.911 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 155 | GLY | 0 | 0.015 | 0.014 | 33.004 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 156 | PHE | 0 | -0.049 | -0.029 | 33.728 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 157 | TRP | 0 | 0.045 | 0.018 | 37.197 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 158 | ALA | 0 | 0.047 | 0.029 | 35.107 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 159 | GLN | 0 | -0.101 | -0.070 | 34.702 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 160 | THR | 0 | -0.049 | -0.032 | 38.173 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 161 | LYS | 1 | 0.807 | 0.912 | 38.604 | -8.476 | -8.476 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 162 | ILE | 0 | 0.006 | 0.022 | 41.873 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 163 | GLU | -1 | -0.856 | -0.919 | 40.180 | 7.821 | 7.821 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 164 | PRO | 0 | -0.030 | -0.008 | 39.552 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 165 | ASN | 0 | -0.053 | -0.048 | 42.798 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 166 | PHE | 0 | -0.008 | 0.010 | 44.438 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 167 | GLY | 0 | 0.029 | 0.005 | 47.760 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 168 | GLY | 0 | 0.002 | 0.012 | 49.537 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 169 | TYR | 0 | -0.072 | -0.045 | 39.070 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 170 | ARG | 1 | 0.914 | 0.935 | 44.323 | -6.604 | -6.604 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 171 | SER | 0 | 0.039 | 0.019 | 38.900 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 172 | VAL | 0 | -0.042 | -0.020 | 40.154 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 173 | GLY | 0 | 0.007 | 0.024 | 36.619 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 174 | GLN | 0 | -0.087 | -0.048 | 36.903 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 175 | GLY | 0 | 0.068 | 0.031 | 34.709 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 176 | MET | 0 | 0.006 | 0.022 | 35.185 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 177 | GLY | 0 | 0.042 | 0.012 | 36.993 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 178 | PRO | 0 | 0.002 | -0.019 | 38.479 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 179 | THR | 0 | -0.006 | -0.003 | 38.603 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 180 | LEU | 0 | 0.006 | 0.004 | 40.222 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 181 | ASN | 0 | 0.022 | -0.002 | 43.088 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 182 | MET | 0 | 0.000 | 0.008 | 44.329 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 183 | ALA | 0 | 0.007 | -0.001 | 44.854 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 184 | SER | 0 | 0.001 | 0.003 | 46.782 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 185 | GLU | -1 | -0.931 | -0.955 | 49.357 | 5.891 | 5.891 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 186 | MET | 0 | -0.061 | -0.024 | 49.290 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 187 | GLN | 0 | -0.069 | -0.041 | 51.279 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 188 | GLY | 0 | -0.013 | -0.012 | 48.828 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 189 | TYR | 0 | -0.027 | -0.060 | 45.830 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 190 | THR | 0 | -0.019 | -0.022 | 41.095 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 191 | MET | 0 | -0.035 | -0.010 | 34.822 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 192 | SER | 0 | 0.008 | -0.019 | 37.749 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 193 | ASP | -1 | -0.788 | -0.861 | 33.614 | 9.136 | 9.136 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 194 | ARG | 1 | 0.832 | 0.867 | 35.519 | -8.584 | -8.584 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 195 | GLY | 0 | 0.009 | 0.011 | 35.163 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 196 | THR | 0 | -0.023 | -0.062 | 35.331 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 197 | TRP | 0 | 0.014 | 0.009 | 37.527 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 198 | LEU | 0 | -0.022 | -0.007 | 38.662 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 199 | ALA | 0 | -0.034 | -0.007 | 38.844 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 200 | TYR | 0 | -0.058 | -0.042 | 39.452 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 201 | GLN | 0 | 0.048 | 0.023 | 43.343 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 202 | ASN | 0 | -0.049 | -0.026 | 46.022 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 203 | LYS | 1 | 0.850 | 0.947 | 43.040 | -7.296 | -7.296 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 204 | LEU | 0 | -0.007 | 0.006 | 44.182 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 205 | ASP | -1 | -0.855 | -0.907 | 48.904 | 5.996 | 5.996 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 206 | LEU | 0 | -0.070 | -0.041 | 46.522 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 207 | GLU | -1 | -0.826 | -0.895 | 48.529 | 6.170 | 6.170 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 208 | ILE | 0 | -0.004 | -0.003 | 43.233 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 209 | LEU | 0 | -0.081 | -0.034 | 46.050 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 210 | PHE | 0 | 0.097 | 0.044 | 41.930 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 211 | GLN | 0 | 0.039 | 0.010 | 41.235 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 212 | GLY | 0 | 0.000 | 0.023 | 41.244 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 213 | ASP | -1 | -0.685 | -0.839 | 38.922 | 8.323 | 8.323 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 214 | GLU | -1 | -0.796 | -0.881 | 35.407 | 9.374 | 9.374 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 215 | LYS | 1 | 0.803 | 0.887 | 34.469 | -8.151 | -8.151 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 216 | LEU | 0 | -0.009 | 0.004 | 34.391 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 217 | PHE | 0 | 0.022 | 0.013 | 33.527 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 218 | ASN | 0 | -0.036 | -0.024 | 28.988 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 219 | PRO | 0 | 0.011 | 0.003 | 28.317 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 220 | TYR | 0 | 0.053 | 0.026 | 22.670 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 221 | GLN | 0 | -0.070 | -0.060 | 21.268 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 222 | VAL | 0 | 0.019 | 0.027 | 14.924 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 223 | ILE | 0 | -0.027 | -0.024 | 17.069 | -0.758 | -0.758 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 224 | LEU | 0 | 0.018 | 0.019 | 11.501 | 0.724 | 0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 225 | VAL | 0 | 0.021 | 0.018 | 13.151 | -1.959 | -1.959 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 226 | ASN | 0 | -0.043 | -0.044 | 13.687 | 2.092 | 2.092 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 227 | PRO | 0 | -0.005 | -0.002 | 12.000 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 228 | GLU | -1 | -0.926 | -0.948 | 13.963 | 15.287 | 15.287 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 229 | ARG | 1 | 0.831 | 0.928 | 17.504 | -16.408 | -16.408 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 230 | TYR | 0 | -0.042 | -0.042 | 14.020 | -0.621 | -0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 231 | PRO | 0 | 0.024 | 0.005 | 12.739 | 2.125 | 2.125 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 232 | THR | 0 | -0.024 | -0.007 | 10.864 | 1.416 | 1.416 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 233 | ILE | 0 | -0.030 | 0.007 | 9.129 | 3.055 | 3.055 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 234 | ASN | 0 | 0.004 | -0.014 | 1.806 | -25.707 | -29.257 | 12.926 | -5.160 | -4.216 | 0.069 |
209 | A | 235 | TYR | 0 | 0.012 | -0.020 | 6.091 | -1.051 | -1.051 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 236 | GLN | 0 | -0.031 | -0.006 | 3.750 | -11.710 | -11.189 | 0.003 | -0.229 | -0.295 | 0.001 |
211 | A | 237 | GLY | 0 | 0.074 | 0.020 | 4.302 | -4.941 | -4.753 | -0.001 | -0.036 | -0.151 | 0.000 |
212 | A | 238 | ALA | 0 | -0.005 | -0.005 | 5.102 | -8.066 | -8.042 | -0.001 | -0.002 | -0.020 | 0.000 |
213 | A | 239 | LYS | 1 | 0.853 | 0.900 | 8.496 | -27.591 | -27.591 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 240 | ALA | 0 | 0.023 | 0.019 | 7.442 | -3.349 | -3.349 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 241 | PHE | 0 | 0.029 | 0.008 | 9.068 | -3.463 | -3.463 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 242 | SER | 0 | 0.024 | 0.010 | 10.567 | -3.191 | -3.191 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 243 | ASP | -1 | -0.804 | -0.879 | 12.743 | 20.689 | 20.689 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 244 | TRP | 0 | -0.032 | -0.020 | 12.103 | -1.553 | -1.553 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 245 | LEU | 0 | -0.010 | -0.005 | 14.071 | -1.531 | -1.531 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 246 | VAL | 0 | -0.040 | -0.016 | 16.307 | -1.193 | -1.193 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 247 | ASN | 0 | -0.054 | -0.028 | 16.792 | -1.502 | -1.502 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 248 | PRO | 0 | 0.011 | -0.007 | 18.907 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 249 | ARG | 1 | 0.861 | 0.902 | 15.390 | -17.107 | -17.107 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 250 | GLY | 0 | 0.069 | 0.053 | 17.075 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 251 | GLN | 0 | -0.039 | -0.039 | 17.629 | -1.160 | -1.160 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 252 | GLU | -1 | -0.960 | -0.961 | 21.287 | 12.325 | 12.325 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 253 | LEU | 0 | 0.010 | 0.009 | 17.342 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 254 | ILE | 0 | -0.013 | -0.012 | 18.716 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 255 | ASN | 0 | -0.054 | -0.049 | 21.994 | -0.861 | -0.861 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 256 | GLY | 0 | 0.025 | 0.017 | 24.535 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 257 | PHE | 0 | -0.028 | -0.012 | 23.116 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 258 | ARG | 1 | 0.812 | 0.894 | 25.180 | -11.549 | -11.549 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 259 | LEU | 0 | -0.036 | 0.022 | 27.844 | -0.688 | -0.688 | 0.000 | 0.000 | 0.000 | 0.000 |