From e60c6fa3d36b0ffccfe65ca66acb6b343c186ea5 Mon Sep 17 00:00:00 2001 From: badisa Date: Thu, 30 Apr 2026 08:39:18 -0600 Subject: [PATCH] Remove Ions from P2Y1 Meta structure * Makes the water box significantly larger than necessary --- .../p2y1_meta_sub/p2y1_meta_sub_structure.pdb | 21 ------------------- 1 file changed, 21 deletions(-) diff --git a/datasets/gpcrs/p2y1_meta_sub/p2y1_meta_sub_structure.pdb b/datasets/gpcrs/p2y1_meta_sub/p2y1_meta_sub_structure.pdb index 0588f50..9bdbcdf 100644 --- a/datasets/gpcrs/p2y1_meta_sub/p2y1_meta_sub_structure.pdb +++ b/datasets/gpcrs/p2y1_meta_sub/p2y1_meta_sub_structure.pdb @@ -4823,27 +4823,6 @@ ATOM 4818 1HA NMA A 334A 10.396 6.730 -32.978 1.00 0.00 H ATOM 4819 2HA NMA A 334A 11.946 6.820 -32.168 1.00 0.00 H ATOM 4820 3HA NMA A 334A 11.776 6.080 -33.848 1.00 0.00 H TER 4821 NMA A 334A -HETATM 4822 CL CL 1 -19.094 -2.780 13.272 1.00 0.00 Cl1- -HETATM 4823 CL CL 2 -15.514 -21.140 -30.298 1.00 0.00 Cl1- -HETATM 4824 CL CL 3 8.796 24.390 25.032 1.00 0.00 Cl1- -HETATM 4825 CL CL 4 10.096 -11.040 -46.769 1.00 0.00 Cl1- -HETATM 4826 CL CL 5 -11.164 17.010 -30.058 1.00 0.00 Cl1- -HETATM 4827 CL CL 6 -26.054 -7.170 -28.408 1.00 0.00 Cl1- -HETATM 4828 CL CL 7 24.516 4.800 -24.248 1.00 0.00 Cl1- -HETATM 4829 CL CL 8 -30.044 -21.350 24.412 1.00 0.00 Cl1- -HETATM 4830 CL CL 9 16.416 -19.960 22.762 1.00 0.00 Cl1- -HETATM 4831 CL CL 10 -19.554 26.170 23.252 1.00 0.00 Cl1- -HETATM 4832 CL CL 11 -3.044 0.190 31.002 1.00 0.00 Cl1- -HETATM 4833 CL CL 12 11.006 0.830 -39.348 1.00 0.00 Cl1- -HETATM 4834 CL CL 13 0.416 7.790 -23.038 1.00 0.00 Cl1- -HETATM 4835 CL CL 14 28.046 19.960 -29.408 1.00 0.00 Cl1- -HETATM 4836 CL CL 15 -11.384 -7.360 -29.328 1.00 0.00 Cl1- -HETATM 4837 CL CL 16 27.166 -22.260 -24.058 1.00 0.00 Cl1- -HETATM 4838 CL CL 17 8.116 -13.070 29.922 1.00 0.00 Cl1- -HETATM 4839 CL CL 18 4.536 -7.460 23.872 1.00 0.00 Cl1- -HETATM 4840 CL CL 19 -2.394 2.810 -27.658 1.00 0.00 Cl1- -HETATM 4841 CL CL 20 -10.344 11.240 -37.838 1.00 0.00 Cl1- -HETATM 4842 CL CL 21 -25.374 -13.870 44.912 1.00 0.00 Cl1- CONECT 1 4 5 6 CONECT 4 1 CONECT 5 1