! ! ! This file was generated by PRODRG version AA050207.0507 ! PRODRG written by Daan van Aalten and Alexander Schuettelkopf ! ! Questions/comments to dava@davapc1.bioch.dundee.ac.uk ! ! When using this software in a publication, cite: ! A. W. Schuettelkopf and D. M. F. van Aalten (2004). ! PRODRG - a tool for high-throughput crystallography ! of protein-ligand complexes. ! Acta Crystallogr. D60, 1355--1363. ! ! ! *** NOTE *** IF YOU USE MORE THAN ONE PRODRG-GENERATED TOPOLOGY IN CNS, ! PLEASE CAREFULLY READ THE FAQ AS THIS MAY CAUSE PROBLEMS ! ! set echo=true end AUTOGENERATE ANGLES=FALSE END MASS H_1 1.0080 ! equivalent to HC MASS PS_1 32.0600 ! equivalent to S MASS P_C2 12.0110 ! equivalent to CH2 MASS 1H2_ 1.0080 ! equivalent to HC MASS 2H2_ 1.0080 ! equivalent to HC MASS P_C3 12.0110 ! equivalent to CH2 MASS 1H3_ 1.0080 ! equivalent to HC MASS 2H3_ 1.0080 ! equivalent to HC MASS PN_4 14.0067 ! equivalent to N MASS HN_4 1.0080 ! equivalent to H MASS PC_5 12.0110 ! equivalent to C MASS PO_5 15.9994 ! equivalent to O MASS P_C6 12.0110 ! equivalent to CH2 MASS 1H_6 1.0080 ! equivalent to HC MASS 2H_6 1.0080 ! equivalent to HC MASS PC_7 12.0110 ! equivalent to CH2 MASS 1H_7 1.0080 ! equivalent to HC MASS 2H_7 1.0080 ! equivalent to HC MASS PN_8 14.0067 ! equivalent to N MASS HN_8 1.0080 ! equivalent to H MASS PC_9 12.0110 ! equivalent to C MASS PO_9 15.9994 ! equivalent to O MASS C_10 12.0110 ! equivalent to CH1 MASS H_10 1.0080 ! equivalent to HC MASS O_10 15.9994 ! equivalent to OA MASS H_O1 1.0080 ! equivalent to H MASS C_11 12.0110 ! equivalent to CH0 MASS C_13 12.0110 ! equivalent to CH3 MASS 2H_3 1.0080 ! equivalent to HC MASS 3H_3 1.0080 ! equivalent to HC MASS 1H_3 1.0080 ! equivalent to HC MASS C_14 12.0110 ! equivalent to CH3 MASS 2H_4 1.0080 ! equivalent to HC MASS 3H_4 1.0080 ! equivalent to HC MASS 1H_4 1.0080 ! equivalent to HC MASS C_12 12.0110 ! equivalent to CH2 MASS 1H_2 1.0080 ! equivalent to HC MASS 2H_2 1.0080 ! equivalent to HC MASS AO_6 15.9994 ! equivalent to OA MASS AP_2 30.9738 ! equivalent to P MASS AO_4 15.9994 ! equivalent to OM MASS AO_5 15.9994 ! equivalent to OM MASS AO_3 15.9994 ! equivalent to OA MASS AP_1 30.9738 ! equivalent to P MASS AO_2 15.9994 ! equivalent to OM MASS AO_1 15.9994 ! equivalent to OM MASS O_5* 15.9994 ! equivalent to OA MASS C_5* 12.0110 ! equivalent to CH2 MASS H_51 1.0080 ! equivalent to HC MASS H_52 1.0080 ! equivalent to HC MASS C_4* 12.0110 ! equivalent to CS MASS H_4* 1.0080 ! equivalent to HC MASS O_4* 15.9994 ! equivalent to OS MASS C_3* 12.0110 ! equivalent to CS MASS H_3* 1.0080 ! equivalent to HC MASS O_3* 15.9994 ! equivalent to OA MASS P_3* 30.9738 ! equivalent to P MASS AO_8 15.9994 ! equivalent to OA MASS AO_9 15.9994 ! equivalent to OA MASS AO_7 15.9994 ! equivalent to OM MASS C_2* 12.0110 ! equivalent to CS MASS H_2* 1.0080 ! equivalent to HC MASS O_2* 15.9994 ! equivalent to OA MASS H_O2 1.0080 ! equivalent to H MASS C_1* 12.0110 ! equivalent to CS MASS H_1* 1.0080 ! equivalent to HC MASS N_9 14.0067 ! equivalent to NR5 MASS C_8 12.0110 ! equivalent to CR51 MASS H_8 1.0080 ! equivalent to HC MASS N_7 14.0067 ! equivalent to NR5 MASS C_5 12.0110 ! equivalent to CR50 MASS C_4 12.0110 ! equivalent to CR50 MASS N_3 14.0067 ! equivalent to NR MASS C_2 12.0110 ! equivalent to CR1 MASS H_2 1.0080 ! equivalent to HC MASS N_1 14.0067 ! equivalent to NR MASS C_6 12.0110 ! equivalent to CR0 MASS N_6 14.0067 ! equivalent to NT MASS H_62 1.0080 ! equivalent to H MASS H_61 1.0080 ! equivalent to H Residue COA GROUP ATOM HS1 TYPE=H_1 CHARGE= 0.013 END ATOM S1P TYPE=PS_1 CHARGE= 0.028 END ATOM C2P TYPE=P_C2 CHARGE= 0.077 END ATOM 1H02 TYPE=1H2_ CHARGE=-0.016 END ATOM 2H02 TYPE=2H2_ CHARGE=-0.016 END ATOM C3P TYPE=P_C3 CHARGE= 0.076 END ATOM 1H03 TYPE=1H3_ CHARGE=-0.016 END ATOM 2H03 TYPE=2H3_ CHARGE=-0.016 END ATOM N4P TYPE=PN_4 CHARGE= 0.078 END ATOM HN4 TYPE=HN_4 CHARGE=-0.013 END ATOM C5P TYPE=PC_5 CHARGE= 0.248 END ATOM O5P TYPE=PO_5 CHARGE=-0.353 END ATOM C6P TYPE=P_C6 CHARGE= 0.077 END ATOM 1H06 TYPE=1H_6 CHARGE=-0.016 END ATOM 2H06 TYPE=2H_6 CHARGE=-0.017 END ATOM C7P TYPE=PC_7 CHARGE= 0.076 END ATOM 1H07 TYPE=1H_7 CHARGE=-0.017 END ATOM 2H07 TYPE=2H_7 CHARGE=-0.016 END ATOM N8P TYPE=PN_8 CHARGE= 0.077 END ATOM HN8 TYPE=HN_8 CHARGE=-0.013 END ATOM C9P TYPE=PC_9 CHARGE= 0.248 END ATOM O9P TYPE=PO_9 CHARGE=-0.353 END ATOM C10P TYPE=C_10 CHARGE= 0.098 END ATOM H10 TYPE=H_10 CHARGE=-0.016 END ATOM O10P TYPE=O_10 CHARGE=-0.107 END ATOM HO1 TYPE=H_O1 CHARGE= 0.013 END ATOM C11P TYPE=C_11 CHARGE= 0.097 END ATOM C13P TYPE=C_13 CHARGE= 0.074 END ATOM 2H13 TYPE=2H_3 CHARGE=-0.016 END ATOM 3H13 TYPE=3H_3 CHARGE=-0.016 END ATOM 1H13 TYPE=1H_3 CHARGE=-0.018 END ATOM C14P TYPE=C_14 CHARGE= 0.075 END ATOM 2H14 TYPE=2H_4 CHARGE=-0.016 END ATOM 3H14 TYPE=3H_4 CHARGE=-0.017 END ATOM 1H14 TYPE=1H_4 CHARGE=-0.016 END ATOM C12P TYPE=C_12 CHARGE= 0.077 END ATOM 1H12 TYPE=1H_2 CHARGE=-0.016 END ATOM 2H12 TYPE=2H_2 CHARGE=-0.016 END ATOM O6A TYPE=AO_6 CHARGE=-0.101 END ATOM P2A TYPE=AP_2 CHARGE= 0.884 END ATOM O4A TYPE=AO_4 CHARGE=-0.300 END ATOM O5A TYPE=AO_5 CHARGE=-0.300 END ATOM O3A TYPE=AO_3 CHARGE=-0.101 END ATOM P1A TYPE=AP_1 CHARGE= 0.885 END ATOM O2A TYPE=AO_2 CHARGE=-0.300 END ATOM O1A TYPE=AO_1 CHARGE=-0.300 END ATOM O5A* TYPE=O_5* CHARGE=-0.102 END ATOM C5A* TYPE=C_5* CHARGE= 0.077 END ATOM H51A TYPE=H_51 CHARGE=-0.016 END ATOM H52A TYPE=H_52 CHARGE=-0.016 END ATOM C4A* TYPE=C_4* CHARGE= 0.163 END ATOM H4A* TYPE=H_4* CHARGE=-0.016 END ATOM O4A* TYPE=O_4* CHARGE=-0.102 END ATOM C3A* TYPE=C_3* CHARGE= 0.097 END ATOM H3A* TYPE=H_3* CHARGE=-0.016 END ATOM O3A* TYPE=O_3* CHARGE=-0.101 END ATOM P3A* TYPE=P_3* CHARGE= 0.885 END ATOM O8A TYPE=AO_8 CHARGE=-0.522 END ATOM O9A TYPE=AO_9 CHARGE=-0.522 END ATOM O7A TYPE=AO_7 CHARGE=-0.381 END ATOM C2A* TYPE=C_2* CHARGE= 0.098 END ATOM H2A* TYPE=H_2* CHARGE=-0.016 END ATOM O2A* TYPE=O_2* CHARGE=-0.106 END ATOM HO2A TYPE=H_O2 CHARGE= 0.013 END ATOM C1A* TYPE=C_1* CHARGE= 0.162 END ATOM H1A* TYPE=H_1* CHARGE=-0.016 END ATOM N9A TYPE=N_9 CHARGE= 0.152 END ATOM C8A TYPE=C_8 CHARGE=-0.017 END ATOM H8A TYPE=H_8 CHARGE=-0.002 END ATOM N7A TYPE=N_7 CHARGE=-0.258 END ATOM C5A TYPE=C_5 CHARGE= 0.078 END ATOM C4A TYPE=C_4 CHARGE= 0.179 END ATOM N3A TYPE=N_3 CHARGE=-0.266 END ATOM C2A TYPE=C_2 CHARGE=-0.017 END ATOM H2A TYPE=H_2 CHARGE=-0.002 END ATOM N1A TYPE=N_1 CHARGE=-0.266 END ATOM C6A TYPE=C_6 CHARGE= 0.179 END ATOM N6A TYPE=N_6 CHARGE= 0.020 END ATOM H62A TYPE=H_62 CHARGE=-0.013 END ATOM H61A TYPE=H_61 CHARGE=-0.013 END BOND HS1 S1P BOND S1P C2P BOND C2P 1H02 BOND C2P 2H02 BOND C2P C3P BOND C3P 1H03 BOND C3P 2H03 BOND C3P N4P BOND N4P HN4 BOND N4P C5P BOND C5P O5P BOND C5P C6P BOND C6P 1H06 BOND C6P 2H06 BOND C6P C7P BOND C7P 1H07 BOND C7P 2H07 BOND C7P N8P BOND N8P HN8 BOND N8P C9P BOND C9P O9P BOND C9P C10P BOND C10P H10 BOND C10P O10P BOND C10P C11P BOND O10P HO1 BOND C11P C13P BOND C11P C14P BOND C11P C12P BOND C13P 2H13 BOND C13P 3H13 BOND C13P 1H13 BOND C14P 2H14 BOND C14P 3H14 BOND C14P 1H14 BOND C12P 1H12 BOND C12P 2H12 BOND C12P O6A BOND O6A P2A BOND P2A O4A BOND P2A O5A BOND P2A O3A BOND O3A P1A BOND P1A O2A BOND P1A O1A BOND P1A O5A* BOND O5A* C5A* BOND C5A* H51A BOND C5A* H52A BOND C5A* C4A* BOND C4A* H4A* BOND C4A* O4A* BOND C4A* C3A* BOND O4A* C1A* BOND C3A* H3A* BOND C3A* O3A* BOND C3A* C2A* BOND O3A* P3A* BOND P3A* O8A BOND P3A* O9A BOND P3A* O7A BOND C2A* H2A* BOND C2A* O2A* BOND C2A* C1A* BOND O2A* HO2A BOND C1A* H1A* BOND C1A* N9A BOND N9A C8A BOND N9A C4A BOND C8A H8A BOND C8A N7A BOND N7A C5A BOND C5A C4A BOND C5A C6A BOND C4A N3A BOND N3A C2A BOND C2A H2A BOND C2A N1A BOND N1A C6A BOND C6A N6A BOND N6A H62A BOND N6A H61A ANGLE HS1 S1P C2P ANGLE S1P C2P 1H02 ANGLE S1P C2P 2H02 ANGLE S1P C2P C3P ANGLE 1H02 C2P 2H02 ANGLE 1H02 C2P C3P ANGLE 2H02 C2P C3P ANGLE C2P C3P 1H03 ANGLE C2P C3P 2H03 ANGLE C2P C3P N4P ANGLE 1H03 C3P 2H03 ANGLE 1H03 C3P N4P ANGLE 2H03 C3P N4P ANGLE C3P N4P HN4 ANGLE C3P N4P C5P ANGLE HN4 N4P C5P ANGLE N4P C5P O5P ANGLE N4P C5P C6P ANGLE O5P C5P C6P ANGLE C5P C6P 1H06 ANGLE C5P C6P 2H06 ANGLE C5P C6P C7P ANGLE 1H06 C6P 2H06 ANGLE 1H06 C6P C7P ANGLE 2H06 C6P C7P ANGLE C6P C7P 1H07 ANGLE C6P C7P 2H07 ANGLE C6P C7P N8P ANGLE 1H07 C7P 2H07 ANGLE 1H07 C7P N8P ANGLE 2H07 C7P N8P ANGLE C7P N8P HN8 ANGLE C7P N8P C9P ANGLE HN8 N8P C9P ANGLE N8P C9P O9P ANGLE N8P C9P C10P ANGLE O9P C9P C10P ANGLE C9P C10P H10 ANGLE C9P C10P O10P ANGLE C9P C10P C11P ANGLE H10 C10P O10P ANGLE H10 C10P C11P ANGLE O10P C10P C11P ANGLE C10P O10P HO1 ANGLE C10P C11P C13P ANGLE C10P C11P C14P ANGLE C10P C11P C12P ANGLE C13P C11P C14P ANGLE C13P C11P C12P ANGLE C14P C11P C12P ANGLE C11P C13P 2H13 ANGLE C11P C13P 3H13 ANGLE C11P C13P 1H13 ANGLE 2H13 C13P 3H13 ANGLE 2H13 C13P 1H13 ANGLE 3H13 C13P 1H13 ANGLE C11P C14P 2H14 ANGLE C11P C14P 3H14 ANGLE C11P C14P 1H14 ANGLE 2H14 C14P 3H14 ANGLE 2H14 C14P 1H14 ANGLE 3H14 C14P 1H14 ANGLE C11P C12P 1H12 ANGLE C11P C12P 2H12 ANGLE C11P C12P O6A ANGLE 1H12 C12P 2H12 ANGLE 1H12 C12P O6A ANGLE 2H12 C12P O6A ANGLE C12P O6A P2A ANGLE O6A P2A O4A ANGLE O6A P2A O5A ANGLE O6A P2A O3A ANGLE O4A P2A O5A ANGLE O4A P2A O3A ANGLE O5A P2A O3A ANGLE P2A O3A P1A ANGLE O3A P1A O2A ANGLE O3A P1A O1A ANGLE O3A P1A O5A* ANGLE O2A P1A O1A ANGLE O2A P1A O5A* ANGLE O1A P1A O5A* ANGLE P1A O5A* C5A* ANGLE O5A* C5A* H51A ANGLE O5A* C5A* H52A ANGLE O5A* C5A* C4A* ANGLE H51A C5A* H52A ANGLE H51A C5A* C4A* ANGLE H52A C5A* C4A* ANGLE C5A* C4A* H4A* ANGLE C5A* C4A* O4A* ANGLE C5A* C4A* C3A* ANGLE H4A* C4A* O4A* ANGLE H4A* C4A* C3A* ANGLE O4A* C4A* C3A* ANGLE C4A* O4A* C1A* ANGLE C4A* C3A* H3A* ANGLE C4A* C3A* O3A* ANGLE C4A* C3A* C2A* ANGLE H3A* C3A* O3A* ANGLE H3A* C3A* C2A* ANGLE O3A* C3A* C2A* ANGLE C3A* O3A* P3A* ANGLE O3A* P3A* O8A ANGLE O3A* P3A* O9A ANGLE O3A* P3A* O7A ANGLE O8A P3A* O9A ANGLE O8A P3A* O7A ANGLE O9A P3A* O7A ANGLE C3A* C2A* H2A* ANGLE C3A* C2A* O2A* ANGLE C3A* C2A* C1A* ANGLE H2A* C2A* O2A* ANGLE H2A* C2A* C1A* ANGLE O2A* C2A* C1A* ANGLE C2A* O2A* HO2A ANGLE O4A* C1A* C2A* ANGLE O4A* C1A* H1A* ANGLE O4A* C1A* N9A ANGLE C2A* C1A* H1A* ANGLE C2A* C1A* N9A ANGLE H1A* C1A* N9A ANGLE C1A* N9A C8A ANGLE C1A* N9A C4A ANGLE C8A N9A C4A ANGLE N9A C8A H8A ANGLE N9A C8A N7A ANGLE H8A C8A N7A ANGLE C8A N7A C5A ANGLE N7A C5A C4A ANGLE N7A C5A C6A ANGLE C4A C5A C6A ANGLE N9A C4A C5A ANGLE N9A C4A N3A ANGLE C5A C4A N3A ANGLE C4A N3A C2A ANGLE N3A C2A H2A ANGLE N3A C2A N1A ANGLE H2A C2A N1A ANGLE C2A N1A C6A ANGLE C5A C6A N1A ANGLE C5A C6A N6A ANGLE N1A C6A N6A ANGLE C6A N6A H62A ANGLE C6A N6A H61A ANGLE H62A N6A H61A IMPROPER C2P S1P 2H02 1H02 IMPROPER C3P C2P 2H03 1H03 IMPROPER N4P C3P HN4 C5P IMPROPER C5P N4P O5P C6P IMPROPER C6P C5P 2H06 1H06 IMPROPER C7P C6P 2H07 1H07 IMPROPER N8P C7P HN8 C9P IMPROPER C9P N8P O9P C10P IMPROPER C10P C9P O10P C11P IMPROPER C11P C10P C13P C14P IMPROPER C13P C11P 2H13 3H13 IMPROPER C14P C11P 2H14 3H14 IMPROPER C12P C11P 2H12 1H12 IMPROPER P2A O6A O5A O4A IMPROPER P1A O3A O1A O2A IMPROPER C5A* O5A* H52A H51A IMPROPER C4A* C5A* C3A* O4A* IMPROPER C3A* C4A* C2A* O3A* IMPROPER P3A* O3A* O8A O9A IMPROPER C2A* C3A* C1A* O2A* IMPROPER C1A* N9A O4A* C2A* IMPROPER N9A C1A* C8A C4A IMPROPER C8A N9A N7A H8A IMPROPER C5A N7A C6A C4A IMPROPER C4A N9A N3A C5A IMPROPER C2A N3A N1A H2A IMPROPER C6A C5A N6A N1A IMPROPER N6A C6A H61A H62A IMPROPER N9A C8A N7A C5A IMPROPER C8A N7A C5A C4A IMPROPER N7A C5A C4A N9A IMPROPER C5A C4A N9A C8A IMPROPER C4A N9A C8A N7A IMPROPER C5A C4A N3A C2A IMPROPER C4A N3A C2A N1A IMPROPER N3A C2A N1A C6A IMPROPER C2A N1A C6A C5A IMPROPER N1A C6A C5A C4A IMPROPER C6A C5A C4A N3A DIHE C5A C6A N6A H61A !20.00 2 180.000 to keep the NH2 in the plane DIHE N1A C6A N6A H62A !20.00 2 180.000 to keep the NH2 in the plane ! DIHEDRAL N4P C3P C2P S1P ! DIHEDRAL C2P C3P N4P C5P ! DIHEDRAL C6P C5P N4P C3P ! DIHEDRAL C7P C6P C5P N4P ! DIHEDRAL N8P C7P C6P C5P ! DIHEDRAL C6P C7P N8P C9P ! DIHEDRAL C10P C9P N8P C7P ! DIHEDRAL C11P C10P C9P N8P ! DIHEDRAL C9P C10P O10P HO1 ! DIHEDRAL C12P C11P C10P C9P ! DIHEDRAL 1H13 C13P C11P C10P ! DIHEDRAL 1H14 C14P C11P C10P ! DIHEDRAL O6A C12P C11P C10P ! DIHEDRAL C11P C12P O6A P2A ! DIHEDRAL C12P O6A P2A O3A ! DIHEDRAL P1A O3A P2A O6A ! DIHEDRAL P2A O3A P1A O5A* ! DIHEDRAL C5A* O5A* P1A O3A ! DIHEDRAL C4A* C5A* O5A* P1A ! DIHEDRAL C3A* C4A* C5A* O5A* ! DIHEDRAL C5A* C4A* O4A* C1A* ! DIHEDRAL C2A* C3A* C4A* C5A* ! DIHEDRAL N9A C1A* O4A* C4A* ! DIHEDRAL C4A* C3A* O3A* P3A* ! DIHEDRAL C1A* C2A* C3A* C4A* ! DIHEDRAL C3A* O3A* P3A* O7A ! DIHEDRAL C3A* C2A* O2A* HO2A ! DIHEDRAL N9A C1A* C2A* C3A* ! DIHEDRAL O4A* C1A* N9A C4A ! DIHEDRAL C5A C6A N6A H61A END set echo=true end