NAME ATP IO_STRING ATP Z TYPE LIGAND AA UNK ATOM C1 CH2 X -0.10 ATOM O10 OH X -0.58 ATOM P3 Phos X 1.58 ATOM O7 OOC X -0.68 ATOM O8 OH X -0.58 ATOM H4 Hpol X 0.51 ATOM O9 OH X -0.58 ATOM P2 Phos X 1.58 ATOM O4 OOC X -0.68 ATOM O5 OH X -0.58 ATOM H3 Hpol X 0.51 ATOM O6 OH X -0.58 ATOM P1 Phos X 1.58 ATOM O1 OOC X -0.68 ATOM O2 OH X -0.58 ATOM H1 Hpol X 0.51 ATOM O3 OH X -0.58 ATOM H2 Hpol X 0.51 ATOM C2 CH1 X -0.01 ATOM O11 OH X -0.58 ATOM C5 CH1 X -0.01 ATOM C4 CH1 X -0.01 ATOM C3 CH1 X -0.01 ATOM O12 OH X -0.58 ATOM H9 Hpol X 0.51 ATOM H8 Hapo X 0.18 ATOM O13 OH X -0.58 ATOM H11 Hpol X 0.51 ATOM H10 Hapo X 0.18 ATOM N1 Nhis X -0.45 ATOM C6 aroC X -0.03 ATOM N2 Nhis X -0.45 ATOM C7 aroC X -0.03 ATOM C8 aroC X -0.03 ATOM N3 NH2O X -0.39 ATOM H14 Hpol X 0.51 ATOM H15 Hpol X 0.51 ATOM N4 Nhis X -0.45 ATOM C9 aroC X -0.03 ATOM N5 Nhis X -0.45 ATOM C10 aroC X -0.03 ATOM H16 Haro X 0.20 ATOM H13 Haro X 0.20 ATOM H12 Hapo X 0.18 ATOM H7 Hapo X 0.18 ATOM H5 Hapo X 0.18 ATOM H6 Hapo X 0.18 BOND_TYPE P1 O1 2 BOND_TYPE P1 O2 1 BOND_TYPE P1 O3 1 BOND_TYPE P1 O6 1 BOND_TYPE O2 H1 1 BOND_TYPE O3 H2 1 BOND_TYPE P2 O4 2 BOND_TYPE P2 O5 1 BOND_TYPE P2 O6 1 BOND_TYPE P2 O9 1 BOND_TYPE O5 H3 1 BOND_TYPE P3 O7 2 BOND_TYPE P3 O8 1 BOND_TYPE P3 O9 1 BOND_TYPE P3 O10 1 BOND_TYPE O8 H4 1 BOND_TYPE O10 C1 1 BOND_TYPE C1 C2 1 BOND_TYPE C1 H5 1 BOND_TYPE C1 H6 1 BOND_TYPE C2 O11 1 BOND_TYPE C2 C3 1 BOND_TYPE C2 H7 1 BOND_TYPE O11 C5 1 BOND_TYPE C3 O12 1 BOND_TYPE C3 C4 1 BOND_TYPE C3 H8 1 BOND_TYPE O12 H9 1 BOND_TYPE C4 O13 1 BOND_TYPE C4 C5 1 BOND_TYPE C4 H10 1 BOND_TYPE O13 H11 1 BOND_TYPE C5 N1 1 BOND_TYPE C5 H12 1 BOND_TYPE N1 C6 1 BOND_TYPE N1 C10 1 BOND_TYPE C6 N2 2 BOND_TYPE C6 H13 1 BOND_TYPE N2 C7 1 BOND_TYPE C7 C8 1 BOND_TYPE C7 C10 2 BOND_TYPE C8 N3 1 BOND_TYPE C8 N4 2 BOND_TYPE N3 H14 1 BOND_TYPE N3 H15 1 BOND_TYPE N4 C9 1 BOND_TYPE C9 N5 2 BOND_TYPE C9 H16 1 BOND_TYPE N5 C10 1 CHI 1 O6 P1 O2 H1 PROTON_CHI 1 SAMPLES 2 0 180 EXTRA 0 CHI 2 O6 P1 O3 H2 PROTON_CHI 2 SAMPLES 2 0 180 EXTRA 0 CHI 3 O9 P2 O5 H3 PROTON_CHI 3 SAMPLES 2 0 180 EXTRA 0 CHI 4 O10 P3 O8 H4 PROTON_CHI 4 SAMPLES 2 0 180 EXTRA 0 CHI 5 C4 C3 O12 H9 PROTON_CHI 5 SAMPLES 3 60 -60 180 EXTRA 0 CHI 6 C5 C4 O13 H11 PROTON_CHI 6 SAMPLES 3 60 -60 180 EXTRA 0 CHI 7 P2 O6 P1 O1 CHI 8 O9 P2 O6 P1 CHI 9 P3 O9 P2 O4 CHI 10 O10 P3 O9 P2 CHI 11 C1 O10 P3 O7 CHI 12 C2 C1 O10 P3 CHI 13 O10 C1 C2 O11 CHI 14 O11 C5 N1 C6 NBR_ATOM C1 NBR_RADIUS 11.719246 ICOOR_INTERNAL C1 0.000000 0.000000 0.000000 C1 O10 P3 ICOOR_INTERNAL O10 0.000000 180.000000 1.431468 C1 O10 P3 ICOOR_INTERNAL P3 0.000001 60.112273 1.613348 O10 C1 P3 ICOOR_INTERNAL O7 165.968411 67.453075 1.479614 P3 O10 C1 ICOOR_INTERNAL O8 -115.880682 69.768488 1.500082 P3 O10 O7 ICOOR_INTERNAL H4 179.999508 70.531981 0.969990 O8 P3 O10 ICOOR_INTERNAL O9 -122.748677 65.471157 1.495492 P3 O10 O8 ICOOR_INTERNAL P2 -81.350349 49.320934 1.503875 O9 P3 O10 ICOOR_INTERNAL O4 139.250771 74.778504 1.496587 P2 O9 P3 ICOOR_INTERNAL O5 -110.295658 73.399130 1.503849 P2 O9 O4 ICOOR_INTERNAL H3 179.998620 70.528598 0.969969 O5 P2 O9 ICOOR_INTERNAL O6 -124.066114 67.909684 1.606407 P2 O9 O5 ICOOR_INTERNAL P1 -48.482700 54.034743 1.614946 O6 P2 O9 ICOOR_INTERNAL O1 142.624550 67.675207 1.482304 P1 O6 P2 ICOOR_INTERNAL O2 -116.982695 68.564327 1.483723 P1 O6 O1 ICOOR_INTERNAL H1 -179.997715 70.530885 0.969985 O2 P1 O6 ICOOR_INTERNAL O3 -118.406251 63.116086 1.478982 P1 O6 O2 ICOOR_INTERNAL H2 -179.996730 70.530661 0.969979 O3 P1 O6 ICOOR_INTERNAL C2 107.908648 72.119422 1.525972 C1 O10 P3 ICOOR_INTERNAL O11 44.312895 65.653348 1.429806 C2 C1 O10 ICOOR_INTERNAL C5 163.083347 77.539174 1.439842 O11 C2 C1 ICOOR_INTERNAL C4 15.100954 67.331586 1.534596 C5 O11 C2 ICOOR_INTERNAL C3 -23.334143 77.417333 1.522835 C4 C5 O11 ICOOR_INTERNAL O12 153.953814 62.849820 1.441107 C3 C4 C5 ICOOR_INTERNAL H9 -60.777128 70.525666 0.970004 O12 C3 C4 ICOOR_INTERNAL H8 106.727503 65.558734 1.070016 C3 C4 O12 ICOOR_INTERNAL O13 129.233073 55.530593 1.413624 C4 C5 C3 ICOOR_INTERNAL H11 -68.652271 70.525356 0.969986 O13 C4 C5 ICOOR_INTERNAL H10 105.326088 74.582204 1.069946 C4 C5 O13 ICOOR_INTERNAL N1 -159.137629 60.850394 1.485692 C5 O11 C4 ICOOR_INTERNAL C6 -96.418724 48.976515 1.390556 N1 C5 O11 ICOOR_INTERNAL N2 179.804239 70.709708 1.395881 C6 N1 C5 ICOOR_INTERNAL C7 2.185677 75.590581 1.366734 N2 C6 N1 ICOOR_INTERNAL C8 177.727663 62.281299 1.362573 C7 N2 C6 ICOOR_INTERNAL N3 0.911144 56.278543 1.465754 C8 C7 N2 ICOOR_INTERNAL H14 1.078337 59.997866 0.984437 N3 C8 C7 ICOOR_INTERNAL H15 179.999782 59.999517 0.984559 N3 C8 H14 ICOOR_INTERNAL N4 -178.997569 65.742035 1.376563 C8 C7 N3 ICOOR_INTERNAL C9 0.025779 64.007382 1.390523 N4 C8 C7 ICOOR_INTERNAL N5 0.137535 52.029976 1.379724 C9 N4 C8 ICOOR_INTERNAL C10 -0.497335 65.361418 1.375899 N5 C9 N4 ICOOR_INTERNAL H16 179.997900 63.987543 1.031977 C9 N4 N5 ICOOR_INTERNAL H13 -179.998872 54.645261 1.032024 C6 N1 N2 ICOOR_INTERNAL H12 -91.934797 68.802068 1.069956 C5 O11 N1 ICOOR_INTERNAL H7 -123.399820 95.711052 1.069971 C2 C1 O11 ICOOR_INTERNAL H5 -119.754468 70.131053 1.069956 C1 O10 C2 ICOOR_INTERNAL H6 -119.540126 69.601427 1.070005 C1 O10 H5 PDB_ROTAMERS ATP_conformers.pdb