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1 Parent(s): 4bc3b18

Add 6ct7

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Files changed (4) hide show
  1. 6ct7_ligand.mol2 +356 -0
  2. 6ct7_ligand.sdf +350 -0
  3. 6ct7_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 6ct7_protein_processed_fix.pdb +0 -0
6ct7_ligand.mol2 ADDED
@@ -0,0 +1,356 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Wed Jan 1 15:39:36 2020
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
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+ 6ct7_ligand
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+ 170 170 1 0 0
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+ SMALL
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+ GAST_HUCK
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+
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+
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+ @<TRIPOS>ATOM
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+ 1 C 17.6280 -4.8780 9.7220 C.2 1 ACE 0.1751
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+ 2 O 17.6400 -3.7680 10.2590 O.2 1 ACE -0.3972
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+ 3 CH3 16.4280 -5.3230 8.9070 C.3 1 ACE 0.0258
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+ 4 N 18.6350 -5.7570 9.7760 N.am 1 MET -0.2658
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+ 5 CA 19.8520 -5.5260 10.5560 C.3 1 MET 0.1316
18
+ 6 C 20.4620 -4.1520 10.2990 C.2 1 MET 0.2040
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+ 7 O 20.9700 -3.5110 11.2240 O.2 1 MET -0.3944
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+ 8 CB 20.8760 -6.6240 10.2440 C.3 1 MET -0.0034
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+ 9 CG 22.3190 -6.2280 10.5130 C.3 1 MET -0.0024
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+ 10 SD 23.3980 -7.5760 11.0420 S.3 1 MET -0.1639
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+ 11 CE 24.9740 -6.9420 10.5200 C.3 1 MET -0.0181
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+ 12 N 20.4380 -3.6860 9.0500 N.am 1 ASP -0.2622
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+ 13 CA 21.0220 -2.3950 8.7100 C.3 1 ASP 0.1423
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+ 14 C 19.9740 -1.2940 8.5430 C.2 1 ASP 0.2056
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+ 15 O 20.3170 -0.1850 8.1200 O.2 1 ASP -0.3943
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+ 16 CB 21.8760 -2.5190 7.4430 C.3 1 ASP 0.0406
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+ 17 CG 23.2440 -3.1470 7.7140 C.2 1 ASP 0.0393
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+ 18 OD1 23.8090 -2.9110 8.8050 O.co2 1 ASP -0.5688
31
+ 19 OD2 23.7640 -3.8700 6.8330 O.co2 1 ASP -0.5688
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+ 20 N 18.7130 -1.5670 8.8690 N.am 1 VAL -0.2634
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+ 21 CA 17.6550 -0.5660 8.7820 C.3 1 VAL 0.1333
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+ 22 C 17.4080 -0.0970 10.2110 C.2 1 VAL 0.2043
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+ 23 O 16.6540 -0.7040 10.9710 O.2 1 VAL -0.3944
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+ 24 CB 16.3920 -1.1090 8.1140 C.3 1 VAL -0.0063
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+ 25 CG1 15.2990 -0.0610 8.1400 C.3 1 VAL -0.0584
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+ 26 CG2 16.6830 -1.5460 6.6710 C.3 1 VAL -0.0584
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+ 27 N 18.1060 0.9660 10.5860 N.am 1 PHE -0.2619
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+ 28 CA 17.8320 1.7210 11.8000 C.3 1 PHE 0.1404
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+ 29 C 18.2580 3.1560 11.5230 C.2 1 PHE 0.2060
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+ 30 O 18.8520 3.4420 10.4810 O.2 1 PHE -0.3942
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+ 31 CB 18.5550 1.1130 13.0150 C.3 1 PHE 0.0214
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+ 32 CG 20.0640 1.0270 12.8710 C.ar 1 PHE -0.0386
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+ 33 CD1 20.6650 -0.0470 12.1950 C.ar 1 PHE -0.0601
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+ 34 CD2 20.8740 1.9910 13.4240 C.ar 1 PHE -0.0601
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+ 35 CE1 22.0550 -0.1350 12.0690 C.ar 1 PHE -0.0686
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+ 36 CE2 22.2770 1.8980 13.3190 C.ar 1 PHE -0.0686
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+ 37 CZ 22.8560 0.8310 12.6320 C.ar 1 PHE -0.0687
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+ 38 N 17.9450 4.0690 12.4550 N.am 1 MET -0.2636
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+ 39 CA 18.2500 5.4850 12.2510 C.3 1 MET 0.1317
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+ 40 C 19.7010 5.7550 12.6270 C.2 1 MET 0.2039
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+ 41 O 20.1450 5.4250 13.7400 O.2 1 MET -0.3944
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+ 42 CB 17.3110 6.3850 13.0730 C.3 1 MET -0.0034
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+ 43 CG 15.8530 6.2030 12.7780 C.3 1 MET -0.0024
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+ 44 SD 15.4290 6.6660 11.0940 S.3 1 MET -0.1639
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+ 45 CE 13.6390 6.6920 11.1670 C.3 1 MET -0.0181
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+ 46 N 20.4440 6.3470 11.6870 N.am 1 LYS -0.2637
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+ 47 CA 21.8610 6.6210 11.8650 C.3 1 LYS 0.1310
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+ 48 C 22.1870 8.1090 11.8100 C.2 1 LYS 0.2037
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+ 49 O 23.3670 8.4680 11.8500 O.2 1 LYS -0.3944
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+ 50 CB 22.6860 5.8750 10.8160 C.3 1 LYS -0.0122
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+ 51 CG 22.8140 4.4050 11.0560 C.3 1 LYS -0.0440
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+ 52 CD 23.1970 3.6800 9.7710 C.3 1 LYS -0.0124
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+ 53 CE 21.9720 3.1180 9.0760 C.3 1 LYS -0.0354
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+ 54 NZ 21.8550 1.6730 9.3640 N.4 1 LYS 0.2185
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+ 55 N 21.1800 8.9630 11.7440 N.am 1 GLY -0.2664
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+ 56 CA 21.3760 10.3930 11.7080 C.3 1 GLY 0.1201
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+ 57 C 21.7300 10.9580 10.3490 C.2 1 GLY 0.2007
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+ 58 O 22.1370 12.1010 10.2400 O.2 1 GLY -0.3947
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+ 59 N 21.5690 10.1330 9.3230 N.am 1 LEU -0.2640
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+ 60 CA 21.8750 10.4870 7.9570 C.3 1 LEU 0.1312
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+ 61 C 20.9490 11.5290 7.3780 C.2 1 LEU 0.2040
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+ 62 O 19.7790 11.5440 7.6630 O.2 1 LEU -0.3944
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+ 63 CB 21.8160 9.2610 7.0700 C.3 1 LEU -0.0101
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+ 64 CG 22.5770 8.0270 7.5070 C.3 1 LEU -0.0425
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+ 65 CD1 22.3240 6.9030 6.5240 C.3 1 LEU -0.0625
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+ 66 CD2 24.0530 8.3280 7.6280 C.3 1 LEU -0.0625
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+ 67 N 21.5150 12.3590 6.5220 N.am 1 SER -0.2616
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+ 68 CA 20.8180 13.4280 5.8380 C.3 1 SER 0.1539
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+ 69 C 21.1850 13.4280 4.3690 C.2 1 SER 0.2056
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+ 70 O 22.0950 12.7570 3.9650 O.2 1 SER -0.3943
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+ 71 CB 21.1850 14.7660 6.4350 C.3 1 SER 0.0843
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+ 72 OG 20.1250 15.2820 7.1690 O.3 1 SER -0.3903
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+ 73 N 20.4250 14.1400 3.5590 N.am 1 LYS -0.2694
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+ 74 CA 20.7240 14.2080 2.1420 C.3 1 LYS 0.0944
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+ 75 C 21.9140 15.1260 1.8880 C.2 1 LYS 0.0601
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+ 76 O 22.1320 16.1180 2.5570 O.co2 1 LYS -0.5666
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+ 77 CB 19.5000 14.6270 1.3480 C.3 1 LYS -0.0177
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+ 78 CG 18.3810 13.6160 1.3960 C.3 1 LYS -0.0446
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+ 79 CD 17.2280 14.0070 0.5050 C.3 1 LYS -0.0125
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+ 80 CE 15.9500 13.3330 0.9390 C.3 1 LYS -0.0354
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+ 81 NZ 14.7910 13.6460 0.0780 N.4 1 LYS 0.2185
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+ 82 OXT 22.7270 14.8850 1.0170 O.co2 1 LYS -0.5666
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+ 83 H1 16.6070 -6.3343 8.5130 H 1 ACE 0.0467
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+ 84 H2 16.2739 -4.6256 8.0704 H 1 ACE 0.0467
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+ 85 H3 15.5332 -5.3318 9.5467 H 1 ACE 0.0467
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+ 86 H4 18.5527 -6.6099 9.2605 H 1 MET 0.1882
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+ 87 H5 19.5894 -5.5855 11.6225 H 1 MET 0.0800
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+ 88 H6 20.7840 -6.8888 9.1803 H 1 MET 0.0320
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+ 89 H7 20.6388 -7.5022 10.8624 H 1 MET 0.0320
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+ 90 H8 22.3205 -5.4610 11.3015 H 1 MET 0.0378
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+ 91 H9 22.7339 -5.8029 9.5872 H 1 MET 0.0378
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+ 92 H10 25.7629 -7.6646 10.7760 H 1 MET 0.0340
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+ 93 H11 25.1721 -5.9873 11.0292 H 1 MET 0.0340
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+ 94 H12 24.9626 -6.7818 9.4318 H 1 MET 0.0340
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+ 95 H13 20.0101 -4.2341 8.3313 H 1 ASP 0.1884
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+ 96 H14 21.6825 -2.1005 9.5388 H 1 ASP 0.0819
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+ 97 H15 22.0271 -1.5147 7.0204 H 1 ASP 0.0478
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+ 98 H16 21.3387 -3.1457 6.7160 H 1 ASP 0.0478
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+ 99 H17 18.4831 -2.4879 9.1838 H 1 VAL 0.1883
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+ 100 H18 18.0125 0.2839 8.1822 H 1 VAL 0.0802
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+ 101 H19 16.0482 -1.9873 8.6800 H 1 VAL 0.0343
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+ 102 H20 14.3954 -0.4616 7.6573 H 1 VAL 0.0234
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+ 103 H21 15.6372 0.8350 7.5989 H 1 VAL 0.0234
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+ 104 H22 15.0705 0.2047 9.1827 H 1 VAL 0.0234
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+ 105 H23 17.4781 -2.3062 6.6714 H 1 VAL 0.0234
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+ 106 H24 17.0085 -0.6754 6.0828 H 1 VAL 0.0234
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+ 107 H25 15.7710 -1.9696 6.2251 H 1 VAL 0.0234
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+ 108 H26 18.8616 1.2653 10.0033 H 1 PHE 0.1885
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+ 109 H27 16.7510 1.7015 12.0025 H 1 PHE 0.0823
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+ 110 H28 18.1664 0.0961 13.1727 H 1 PHE 0.0474
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+ 111 H29 18.3286 1.7327 13.8952 H 1 PHE 0.0474
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+ 112 H30 20.0409 -0.8211 11.7634 H 1 PHE 0.0557
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+ 113 H31 20.4294 2.8307 13.9458 H 1 PHE 0.0557
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+ 114 H32 22.5002 -0.9627 11.5288 H 1 PHE 0.0599
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+ 115 H33 22.9058 2.6558 13.7722 H 1 PHE 0.0599
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+ 116 H34 23.9341 0.7633 12.5421 H 1 PHE 0.0559
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+ 117 H35 17.4973 3.7776 13.3003 H 1 MET 0.1883
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+ 118 H36 18.1117 5.7215 11.1857 H 1 MET 0.0800
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+ 119 H37 17.5740 7.4331 12.8674 H 1 MET 0.0320
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+ 120 H38 17.4746 6.1682 14.1389 H 1 MET 0.0320
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+ 121 H39 15.2718 6.8274 13.4725 H 1 MET 0.0378
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+ 122 H40 15.5917 5.1453 12.9295 H 1 MET 0.0378
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+ 124 H42 13.3132 7.4297 11.9151 H 1 MET 0.0340
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+ 125 H43 13.2690 5.6953 11.4494 H 1 MET 0.0340
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+ 126 H44 20.0081 6.6121 10.8269 H 1 LYS 0.1883
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+ 127 H45 22.1502 6.2497 12.8592 H 1 LYS 0.0800
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+ 128 H46 23.6964 6.3096 10.8013 H 1 LYS 0.0312
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+ 129 H47 22.2091 6.0224 9.8358 H 1 LYS 0.0312
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+ 131 H49 23.5908 4.2294 11.8148 H 1 LYS 0.0269
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+ 133 H51 23.7004 4.3874 9.0956 H 1 LYS 0.0317
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+ 134 H52 22.0664 3.2680 7.9904 H 1 LYS 0.0813
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+ 135 H53 21.0738 3.6375 9.4412 H 1 LYS 0.0813
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+ 136 H54 21.0399 1.3030 8.9006 H 1 LYS 0.1994
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+ 137 H55 21.7678 1.5346 10.3586 H 1 LYS 0.1994
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+ 138 H56 22.6774 1.1960 9.0292 H 1 LYS 0.1994
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+ 139 H57 20.2467 8.6048 11.7180 H 1 GLY 0.1881
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+ 140 H58 22.1905 10.6431 12.4038 H 1 GLY 0.0763
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+ 141 H59 20.4455 10.8732 12.0449 H 1 GLY 0.0763
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+ 142 H60 21.2163 9.2153 9.5055 H 1 LEU 0.1883
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+ 143 H61 22.8984 10.8899 7.9374 H 1 LEU 0.0800
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+ 144 H62 22.2056 9.5526 6.0835 H 1 LEU 0.0315
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+ 145 H63 20.7577 8.9760 6.9767 H 1 LEU 0.0315
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+ 146 H64 22.2061 7.7167 8.4950 H 1 LEU 0.0298
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+ 150 H68 24.2025 9.1466 8.3474 H 1 LEU 0.0232
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+ 152 H70 24.5828 7.4302 7.9790 H 1 LEU 0.0232
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+ 153 H71 22.4900 12.2418 6.3333 H 1 SER 0.1884
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+ 154 H72 19.7341 13.2716 5.9414 H 1 SER 0.0823
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+ 155 H73 21.4382 15.4659 5.6250 H 1 SER 0.0606
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+ 156 H74 22.0550 14.6402 7.0963 H 1 SER 0.0606
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+ 157 H75 19.3725 15.3945 6.6002 H 1 SER 0.2097
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+ 158 H76 19.6375 14.6360 3.9248 H 1 LYS 0.1875
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+ 159 H77 21.0056 13.1983 1.8085 H 1 LYS 0.0726
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+ 160 H78 19.7968 14.7692 0.2984 H 1 LYS 0.0305
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+ 161 H79 19.1283 15.5784 1.7561 H 1 LYS 0.0305
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+ 163 H81 18.7691 12.6407 1.0672 H 1 LYS 0.0269
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+ 164 H82 17.4569 13.7100 -0.5291 H 1 LYS 0.0317
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+ 169 H87 14.9825 13.3466 -0.8652 H 1 LYS 0.1994
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+ 170 H88 14.6240 14.6400 0.0876 H 1 LYS 0.1994
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+
6ct7_ligand.sdf ADDED
@@ -0,0 +1,350 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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350
+ $$$$
6ct7_protein_esmfold_aligned_tr_fix.pdb ADDED
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6ct7_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff