%VERSION VERSION_STAMP = V0001.000 DATE = 11/28/14 15:32:36 %FLAG CTITLE %FORMAT(20a4) %FLAG POINTERS %FORMAT(10I8) 2776 16 2720 15 938 20 54 22 0 0 3808 944 15 20 22 14 22 11 1 0 0 0 0 0 0 0 0 1 12 0 0 %FLAG FORCE_FIELD_TYPE %FORMAT(i2,a78) 1 >>>> CHARMM36 All-Hydrogen Parameter File for Proteins <<<<<<<<<< %FLAG ATOM_NAME %FORMAT(20a4) N HT1 HT2 HT3 CA HA CB HB1 HB2 HB3 C O N HN CA HA CB HB1 HB2 HB3 C O N HN CA HA CB HB1 HB2 HB3 C OT1 OT2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 OH2 H1 H2 POT POT POT POT POT POT POT POT POT POT POT POT POT POT POT POT POT POT POT POT CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA %FLAG CHARGE %COMMENT Atomic charge multiplied by sqrt(332.0716D0) (CCELEC) %FORMAT(3E24.16) -5.4668495497864216E+00 6.0135345047650643E+00 6.0135345047650643E+00 6.0135345047650643E+00 3.8267946848504950E+00 1.8222831832621407E+00 -4.9201645948077797E+00 1.6400548649359266E+00 1.6400548649359266E+00 1.6400548649359266E+00 9.2936442346369166E+00 -9.2936442346369166E+00 -8.5647309613320601E+00 5.6490778681126361E+00 1.2755982282834986E+00 1.6400548649359266E+00 -4.9201645948077797E+00 1.6400548649359266E+00 1.6400548649359266E+00 1.6400548649359266E+00 9.2936442346369166E+00 -9.2936442346369166E+00 -8.5647309613320601E+00 5.6490778681126361E+00 1.2755982282834986E+00 1.6400548649359266E+00 -4.9201645948077797E+00 1.6400548649359266E+00 1.6400548649359266E+00 1.6400548649359266E+00 6.1957628230912780E+00 -1.2209297327856342E+01 -1.2209297327856342E+01 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 -1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00 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1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 92 106 121 2 3 5 8 12 17 23 30 38 47 57 68 80 93 107 122 4 5 6 9 13 18 24 31 39 48 58 69 81 94 108 123 7 8 9 10 14 19 25 32 40 49 59 70 82 95 109 124 11 12 13 14 15 20 26 33 41 50 60 71 83 96 110 125 16 17 18 19 20 21 27 34 42 51 61 72 84 97 111 126 22 23 24 25 26 27 28 35 43 52 62 73 85 98 112 127 29 30 31 32 33 34 35 36 44 53 63 74 86 99 113 128 37 38 39 40 41 42 43 44 45 54 64 75 87 100 114 129 46 47 48 49 50 51 52 53 54 55 65 76 88 101 115 130 56 57 58 59 60 61 62 63 64 65 66 77 89 102 116 131 67 68 69 70 71 72 73 74 75 76 77 78 90 103 117 132 79 80 81 82 83 84 85 86 87 88 89 90 91 104 118 133 92 93 94 95 96 97 98 99 100 101 102 103 104 105 119 134 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 135 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 %FLAG RESIDUE_LABEL %FORMAT(20a4) ALA ALA ALA TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3TIP3 TIP3TIP3TIP3TIP3POT POT POT POT POT POT POT POT POT POT POT POT POT POT POT POT POT POT POT POT CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA CLA %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 13 23 34 37 40 43 46 49 52 55 58 61 64 67 70 73 76 79 82 85 88 91 94 97 100 103 106 109 112 115 118 121 124 127 130 133 136 139 142 145 148 151 154 157 160 163 166 169 172 175 178 181 184 187 190 193 196 199 202 205 208 211 214 217 220 223 226 229 232 235 238 241 244 247 250 253 256 259 262 265 268 271 274 277 280 283 286 289 292 295 298 301 304 307 310 313 316 319 322 325 328 331 334 337 340 343 346 349 352 355 358 361 364 367 370 373 376 379 382 385 388 391 394 397 400 403 406 409 412 415 418 421 424 427 430 433 436 439 442 445 448 451 454 457 460 463 466 469 472 475 478 481 484 487 490 493 496 499 502 505 508 511 514 517 520 523 526 529 532 535 538 541 544 547 550 553 556 559 562 565 568 571 574 577 580 583 586 589 592 595 598 601 604 607 610 613 616 619 622 625 628 631 634 637 640 643 646 649 652 655 658 661 664 667 670 673 676 679 682 685 688 691 694 697 700 703 706 709 712 715 718 721 724 727 730 733 736 739 742 745 748 751 754 757 760 763 766 769 772 775 778 781 784 787 790 793 796 799 802 805 808 811 814 817 820 823 826 829 832 835 838 841 844 847 850 853 856 859 862 865 868 871 874 877 880 883 886 889 892 895 898 901 904 907 910 913 916 919 922 925 928 931 934 937 940 943 946 949 952 955 958 961 964 967 970 973 976 979 982 985 988 991 994 997 1000 1003 1006 1009 1012 1015 1018 1021 1024 1027 1030 1033 1036 1039 1042 1045 1048 1051 1054 1057 1060 1063 1066 1069 1072 1075 1078 1081 1084 1087 1090 1093 1096 1099 1102 1105 1108 1111 1114 1117 1120 1123 1126 1129 1132 1135 1138 1141 1144 1147 1150 1153 1156 1159 1162 1165 1168 1171 1174 1177 1180 1183 1186 1189 1192 1195 1198 1201 1204 1207 1210 1213 1216 1219 1222 1225 1228 1231 1234 1237 1240 1243 1246 1249 1252 1255 1258 1261 1264 1267 1270 1273 1276 1279 1282 1285 1288 1291 1294 1297 1300 1303 1306 1309 1312 1315 1318 1321 1324 1327 1330 1333 1336 1339 1342 1345 1348 1351 1354 1357 1360 1363 1366 1369 1372 1375 1378 1381 1384 1387 1390 1393 1396 1399 1402 1405 1408 1411 1414 1417 1420 1423 1426 1429 1432 1435 1438 1441 1444 1447 1450 1453 1456 1459 1462 1465 1468 1471 1474 1477 1480 1483 1486 1489 1492 1495 1498 1501 1504 1507 1510 1513 1516 1519 1522 1525 1528 1531 1534 1537 1540 1543 1546 1549 1552 1555 1558 1561 1564 1567 1570 1573 1576 1579 1582 1585 1588 1591 1594 1597 1600 1603 1606 1609 1612 1615 1618 1621 1624 1627 1630 1633 1636 1639 1642 1645 1648 1651 1654 1657 1660 1663 1666 1669 1672 1675 1678 1681 1684 1687 1690 1693 1696 1699 1702 1705 1708 1711 1714 1717 1720 1723 1726 1729 1732 1735 1738 1741 1744 1747 1750 1753 1756 1759 1762 1765 1768 1771 1774 1777 1780 1783 1786 1789 1792 1795 1798 1801 1804 1807 1810 1813 1816 1819 1822 1825 1828 1831 1834 1837 1840 1843 1846 1849 1852 1855 1858 1861 1864 1867 1870 1873 1876 1879 1882 1885 1888 1891 1894 1897 1900 1903 1906 1909 1912 1915 1918 1921 1924 1927 1930 1933 1936 1939 1942 1945 1948 1951 1954 1957 1960 1963 1966 1969 1972 1975 1978 1981 1984 1987 1990 1993 1996 1999 2002 2005 2008 2011 2014 2017 2020 2023 2026 2029 2032 2035 2038 2041 2044 2047 2050 2053 2056 2059 2062 2065 2068 2071 2074 2077 2080 2083 2086 2089 2092 2095 2098 2101 2104 2107 2110 2113 2116 2119 2122 2125 2128 2131 2134 2137 2140 2143 2146 2149 2152 2155 2158 2161 2164 2167 2170 2173 2176 2179 2182 2185 2188 2191 2194 2197 2200 2203 2206 2209 2212 2215 2218 2221 2224 2227 2230 2233 2236 2239 2242 2245 2248 2251 2254 2257 2260 2263 2266 2269 2272 2275 2278 2281 2284 2287 2290 2293 2296 2299 2302 2305 2308 2311 2314 2317 2320 2323 2326 2329 2332 2335 2338 2341 2344 2347 2350 2353 2356 2359 2362 2365 2368 2371 2374 2377 2380 2383 2386 2389 2392 2395 2398 2401 2404 2407 2410 2413 2416 2419 2422 2425 2428 2431 2434 2437 2440 2443 2446 2449 2452 2455 2458 2461 2464 2467 2470 2473 2476 2479 2482 2485 2488 2491 2494 2497 2500 2503 2506 2509 2512 2515 2518 2521 2524 2527 2530 2533 2536 2539 2542 2545 2548 2551 2554 2557 2560 2563 2566 2569 2572 2575 2578 2581 2584 2587 2590 2593 2596 2599 2602 2605 2608 2611 2614 2617 2620 2623 2626 2629 2632 2635 2638 2641 2644 2647 2650 2653 2656 2659 2662 2665 2668 2671 2674 2677 2680 2683 2686 2689 2692 2695 2698 2701 2704 2707 2710 2713 2716 2719 2722 2725 2728 2731 2734 2737 2738 2739 2740 2741 2742 2743 2744 2745 2746 2747 2748 2749 2750 2751 2752 2753 2754 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.03000000E+02 2.22500000E+02 2.00000000E+02 2.50000000E+02 3.70000000E+02 3.30000000E+02 3.22000000E+02 6.20000000E+02 4.40000000E+02 3.20000000E+02 2.00000000E+02 5.25000000E+02 4.50000000E+02 0.00000000E+00 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.04000000E+00 1.53800000E+00 1.48000000E+00 1.49000000E+00 1.34500000E+00 1.08000000E+00 1.11100000E+00 1.23000000E+00 9.97000000E-01 1.43000000E+00 1.52200000E+00 1.26000000E+00 9.57200000E-01 1.51390000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.40000000E+01 3.00000000E+01 5.15000000E+01 6.77000000E+01 4.37000000E+01 3.50000000E+01 5.00000000E+01 5.20000000E+01 3.34300000E+01 3.55000000E+01 8.00000000E+01 8.00000000E+01 8.00000000E+01 3.40000000E+01 5.00000000E+01 3.50000000E+01 4.80000000E+01 7.00000000E+01 5.00000000E+01 4.00000000E+01 1.00000000E+02 5.50000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(3E25.17) 1.91113553093379096E+00 1.91113553093379096E+00 1.87622894589390432E+00 1.91986217719376251E+00 1.91986217719376251E+00 1.93731546971370583E+00 1.91113553093379096E+00 1.88495559215387587E+00 1.92160750644575673E+00 1.89193690916185342E+00 2.11184839491313880E+00 2.03330857857339398E+00 2.13802833369305390E+00 2.14675497995302544E+00 2.09439510239319526E+00 2.04203522483336553E+00 1.88495559215387587E+00 1.98094870101356402E+00 1.86750229963393255E+00 2.05948851735330907E+00 2.16420827247296854E+00 1.82421813418447321E+00 %FLAG CHARMM_UREY_BRADLEY_COUNT %COMMENT V(ub) = K_ub(r_ik - R_ub)**2 %COMMENT Number of Urey Bradley terms and types %FORMAT(2I8) 24 5 %FLAG CHARMM_UREY_BRADLEY %COMMENT List of the two atoms and its parameter index %COMMENT in each UB term: i,k,index %FORMAT(10I8) 2 5 1 3 5 1 4 5 1 5 8 2 5 9 2 5 10 2 8 9 3 8 10 3 9 10 3 15 18 2 15 19 2 15 20 2 18 19 3 18 20 3 19 20 3 25 28 2 25 29 2 25 30 2 28 29 3 28 30 3 29 30 3 25 32 4 25 33 4 32 33 5 %FLAG CHARMM_UREY_BRADLEY_FORCE_CONSTANT %COMMENT K_ub: kcal/mol/A**2 %FORMAT(5E16.8) 2.00000000E+01 2.25300000E+01 5.40000000E+00 5.00000000E+01 7.00000000E+01 %FLAG CHARMM_UREY_BRADLEY_EQUIL_VALUE %COMMENT r_ub: A %FORMAT(5E16.8) 2.07400000E+00 2.17900000E+00 1.80200000E+00 2.38800000E+00 2.22500000E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 0.00000000E+00 6.00000000E-01 1.00000000E-01 2.50000000E+00 1.60000000E+00 2.50000000E+00 1.40000000E+00 1.80000000E+00 2.00000000E-01 5.00000000E-02 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00 0.00000000E+00 3.14159265E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 %FLAG CHARMM_NUM_IMPROPERS %COMMENT Number of terms contributing to the %COMMENT quadratic four atom improper energy term: %COMMENT V(improper) = K_psi(psi - psi_0)**2 %FORMAT(10I8) 5 %FLAG CHARMM_IMPROPERS %COMMENT List of the four atoms in each improper term %COMMENT i,j,k,l,index i,j,k,l,index %COMMENT where index is into the following two lists: %COMMENT CHARMM_IMPROPER_{FORCE_CONSTANT,IMPROPER_PHASE} %FORMAT(10I8) 11 5 13 12 1 13 11 15 14 2 21 15 23 22 1 23 21 25 24 2 31 25 33 32 3 %FLAG CHARMM_NUM_IMPR_TYPES %COMMENT Number of unique parameters contributing to the %COMMENT quadratic four atom improper energy term %FORMAT(1I8) 3 %FLAG CHARMM_IMPROPER_FORCE_CONSTANT %COMMENT K_psi: kcal/mole/rad**2 %FORMAT(5E16.8) 1.20000000E+02 2.00000000E+01 9.60000000E+01 %FLAG CHARMM_IMPROPER_PHASE %COMMENT psi: degrees %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(3E24.16) 1.3165904011680079E+06 6.0933367984903236E+02 3.0882604789375187E-06 8.4843532269460149E+05 5.6330398813819011E+02 5.3687091200000001E+05 6.8302639168618378E+04 5.8619918176552899E+00 4.7582070268952601E+04 2.5215628838626608E+03 1.4995381358135224E+06 1.0891661045985597E+03 9.4449284403752221E+05 8.5768925716781974E+04 1.6596501891530692E+06 7.6932317518378128E+04 7.1448208955014447E+00 5.3411922694259309E+04 2.8833449391668501E+03 9.6195183080873016E+04 3.2947978207274150E+03 1.5730411891415559E+06 1.0443935461513495E+03 9.9538531133501721E+05 8.8219519385371445E+04 1.7511366002559380E+06 9.9028355069509096E+04 1.8454937600000000E+06 6.2064871065477643E+05 1.9177170259300729E+02 4.0793061580001889E+05 2.9572311958222777E+04 7.2459803302369383E+05 3.3433300144698507E+04 7.5632360393402562E+05 2.8637048204317200E+05 1.3165904011680079E+06 6.0933367984903236E+02 8.4843532269460149E+05 6.8302639168618378E+04 1.4995381358135224E+06 7.6932317518378128E+04 1.5730411891415559E+06 6.2064871065477643E+05 1.3165904011680079E+06 6.0933367984903236E+02 3.0882604789375187E-06 5.6330398813819011E+02 5.8619918176552899E+00 1.0891661045985597E+03 7.1448208955014447E+00 1.0443935461513495E+03 1.9177170259300729E+02 6.0933367984903236E+02 3.0882604789375187E-06 1.2548527649652825E+06 8.3313783399093302E+02 7.9404278715436335E+05 7.0374830989043956E+04 1.3969237549731608E+06 7.8997299006996764E+04 1.4721947291958532E+06 6.0333751726046717E+05 1.2548527649652825E+06 8.3313783399093302E+02 1.1744051200000001E+06 6.2064871065477643E+05 1.9177170259300729E+02 4.0793061580001889E+05 2.9572311958222777E+04 7.2459803302369383E+05 3.3433300144698507E+04 7.5632360393402562E+05 2.8637048204317200E+05 6.2064871065477643E+05 1.9177170259300729E+02 6.0333751726046717E+05 2.8637048204317200E+05 8.7799175260503171E+05 3.2790389276050411E+02 5.7180367069398134E+05 4.3525219608064515E+04 1.0133253158525622E+06 4.9122187804201007E+04 1.0601523793791130E+06 4.0917099184573948E+05 8.7799175260503171E+05 3.2790389276050411E+02 8.4570903402370343E+05 4.0917099184573948E+05 5.8192336738085956E+05 6.0933367984903236E+02 3.0882604789375187E-06 5.6330398813819011E+02 5.8619918176552899E+00 1.0891661045985597E+03 7.1448208955014447E+00 1.0443935461513495E+03 1.9177170259300729E+02 6.0933367984903236E+02 3.0882604789375187E-06 8.3313783399093302E+02 1.9177170259300729E+02 3.2790389276050411E+02 3.0882604789375187E-06 6.5429240685485105E+05 2.4142955597368243E+02 4.2636724933605123E+05 3.2353473717027900E+04 7.5570189637837699E+05 3.6517920423907191E+04 7.9050603736829059E+05 3.0472544141055777E+05 6.5429240685485105E+05 2.4142955597368243E+02 6.3060566599320143E+05 3.0472544141055777E+05 4.3350967628251930E+05 2.4142955597368243E+02 3.2294124983667437E+05 4.1431172096870523E+06 4.8219937670717918E+03 2.5453946032796120E+06 2.6326331940519036E+05 4.4444719825594211E+06 2.9392577585765108E+05 4.7192879014759315E+06 2.0564697885785247E+06 4.1431172096870523E+06 4.8219937670717918E+03 3.7646893881183453E+06 2.0564697885785247E+06 2.8402994516713503E+06 4.8219937670717918E+03 2.4378227469026726E+06 1.1501685637352675E+07 %FLAG LENNARD_JONES_BCOEF %FORMAT(3E24.16) 1.0262905636000003E+03 1.5289896454943387E+01 7.5381690623420186E-04 5.2105595022250009E+02 9.2977606310696679E+00 2.6214400000000001E+02 1.3462071944937435E+02 8.6366978783292059E-01 7.1063211034783009E+01 1.4896225487683587E+01 8.6554549997917559E+02 1.6154375103980062E+01 4.3445067551623163E+02 1.1921318792336785E+02 7.1959075801163374E+02 1.4601407202641923E+02 9.7446879680653076E-01 7.6946595022323692E+01 1.6279339364788658E+01 1.2902774865289720E+02 1.7784841601482757E+01 9.6606358743307453E+02 1.7238509581379120E+01 4.8602798405030137E+02 1.3175471954107940E+02 8.0549311062029153E+02 1.4266280539792990E+02 9.0112000000000000E+02 6.2016283283809321E+02 7.5493059634400677E+00 3.1798450089541001E+02 7.7960320675811644E+01 5.2953849066433679E+02 8.4716448557686505E+01 5.8955904361510227E+02 3.7075305983999993E+02 1.0262905636000003E+03 1.5289896454943387E+01 5.2105595022250009E+02 1.3462071944937435E+02 8.6554549997917559E+02 1.4601407202641923E+02 9.6606358743307453E+02 6.2016283283809321E+02 1.0262905636000003E+03 1.5289896454943387E+01 7.5381690623420186E-04 9.2977606310696679E+00 8.6366978783292059E-01 1.6154375103980062E+01 9.7446879680653076E-01 1.7238509581379120E+01 7.5493059634400677E+00 1.5289896454943387E+01 7.5381690623420186E-04 7.7065214324377325E+02 1.3751573424392696E+01 3.8771620466521648E+02 1.0510390653125533E+02 6.4256121454388733E+02 1.1380554879748070E+02 7.1884508261516271E+02 4.7030541927158930E+02 7.7065214324377325E+02 1.3751573424392696E+01 5.7344000000000005E+02 6.2016283283809321E+02 7.5493059634400677E+00 3.1798450089541001E+02 7.7960320675811644E+01 5.2953849066433679E+02 8.4716448557686505E+01 5.8955904361510227E+02 3.7075305983999993E+02 6.2016283283809321E+02 7.5493059634400677E+00 4.7030541927158930E+02 3.7075305983999993E+02 7.8264536264058779E+02 1.0474300837878927E+01 3.9945996834033906E+02 1.0035487051261855E+02 6.6444707850466659E+02 1.0895670477030994E+02 7.4061860321522613E+02 4.7022967092727521E+02 7.8264536264058779E+02 1.0474300837878927E+01 5.9080926071397323E+02 4.7022967092727521E+02 5.9501443403880126E+02 1.5289896454943387E+01 7.5381690623420186E-04 9.2977606310696679E+00 8.6366978783292059E-01 1.6154375103980062E+01 9.7446879680653076E-01 1.7238509581379120E+01 7.5493059634400677E+00 1.5289896454943387E+01 7.5381690623420186E-04 1.3751573424392696E+01 7.5493059634400677E+00 1.0474300837878927E+01 7.5381690623420186E-04 5.8756138770461712E+02 7.8161787816318373E+00 2.9997787357548498E+02 7.5244703874950133E+01 4.9900938721274252E+02 8.1698792585418900E+01 5.5617386304317142E+02 3.5290635394589964E+02 5.8756138770461712E+02 7.8161787816318373E+00 4.4367325830928473E+02 3.5290635394589964E+02 4.4662343785626143E+02 7.8161787816318373E+00 3.3523656564158193E+02 1.6942360530800863E+03 4.0027234974402504E+01 8.3988120857101342E+02 2.4595386810202163E+02 1.3867128740506198E+03 2.6559779028793946E+02 1.5571814370861068E+03 1.0505320070443779E+03 1.6942360530800863E+03 4.0027234974402504E+01 1.2422010595580612E+03 1.0505320070443779E+03 1.3099875823961734E+03 4.0027234974402504E+01 1.0554375762027307E+03 2.6269776136106689E+03 %FLAG LENNARD_JONES_14_ACOEF %FORMAT(3E24.16) 1.3165904011680079E+06 6.0933367984903236E+02 3.0882604789375187E-06 3.4585193557154440E+05 1.8132585791999887E+02 9.0657379084949906E+04 6.8302639168618378E+04 5.8619918176552899E+00 1.8428152636329229E+04 2.5215628838626608E+03 3.4585193557154440E+05 1.8132585791999887E+02 9.0657379084949906E+04 1.8428152636329229E+04 9.0657379084949906E+04 7.6932317518378128E+04 7.1448208955014447E+00 2.0732216879210802E+04 2.8833449391668501E+03 2.0732216879210802E+04 3.2947978207274150E+03 1.5730411891415559E+06 1.0443935461513495E+03 4.1064981063699443E+05 8.8219519385371445E+04 4.1064981063699443E+05 9.9028355069509096E+04 1.8454937600000000E+06 2.1513246459458279E+05 2.5096093690802419E+01 5.7777387626199576E+04 8.4261427397045609E+03 5.7777387626199576E+04 9.6095488251108727E+03 2.7417886236938258E+05 2.7866191810705470E+04 4.7728413673862081E+05 9.3498782964680515E+01 1.2715813181503887E+05 2.0716152484524384E+04 1.2715813181503887E+05 2.3517693811146251E+04 5.9422589997490286E+05 6.7292987992743627E+04 1.5753255675771003E+05 6.0933367984903236E+02 3.0882604789375187E-06 1.8132585791999887E+02 5.8619918176552899E+00 1.8132585791999887E+02 7.1448208955014447E+00 1.0443935461513495E+03 2.5096093690802419E+01 9.3498782964680515E+01 3.0882604789375187E-06 1.2548527649652825E+06 8.3313783399093302E+02 3.2758522400263138E+05 7.0374830989043956E+04 3.2758522400263138E+05 7.8997299006996764E+04 1.4721947291958532E+06 2.1871906846063802E+05 4.7402828275870968E+05 8.3313783399093302E+02 1.1744051200000001E+06 6.2064871065477643E+05 1.9177170259300729E+02 1.6414234447218489E+05 2.9572311958222777E+04 1.6414234447218489E+05 3.3433300144698507E+04 7.5632360393402562E+05 9.4519534054625838E+04 2.1513246459458279E+05 1.9177170259300729E+02 6.0333751726046717E+05 2.8637048204317200E+05 8.7799175260503171E+05 3.2790389276050411E+02 2.3147318391186584E+05 4.3525219608064515E+04 2.3147318391186584E+05 4.9122187804201007E+04 1.0601523793791130E+06 1.3816762919753161E+05 3.1074940997237631E+05 3.2790389276050411E+02 8.4570903402370343E+05 4.0917099184573948E+05 5.8192336738085956E+05 6.0933367984903236E+02 3.0882604789375187E-06 1.8132585791999887E+02 5.8619918176552899E+00 1.8132585791999887E+02 7.1448208955014447E+00 1.0443935461513495E+03 2.5096093690802419E+01 9.3498782964680515E+01 3.0882604789375187E-06 8.3313783399093302E+02 1.9177170259300729E+02 3.2790389276050411E+02 3.0882604789375187E-06 6.5429240685485105E+05 2.4142955597368243E+02 1.7253197892731754E+05 3.2353473717027900E+04 1.7253197892731754E+05 3.6517920423907191E+04 7.9050603736829059E+05 1.0274865541243961E+05 2.3126585312346145E+05 2.4142955597368243E+02 6.3060566599320143E+05 3.0472544141055777E+05 4.3350967628251930E+05 2.4142955597368243E+02 3.2294124983667437E+05 4.1431172096870523E+06 4.8219937670717918E+03 1.0707258535897678E+06 2.6326331940519036E+05 1.0707258535897678E+06 2.9392577585765108E+05 4.7192879014759315E+06 8.0099355854751600E+05 1.6723261556330896E+06 4.8219937670717918E+03 3.7646893881183453E+06 2.0564697885785247E+06 2.8402994516713503E+06 4.8219937670717918E+03 2.4378227469026726E+06 1.1501685637352675E+07 %FLAG LENNARD_JONES_14_BCOEF %FORMAT(3E24.16) 1.0262905636000003E+03 1.5289896454943387E+01 7.5381690623420186E-04 2.4873253717000529E+02 3.9441127724648419E+00 6.0218727679999986E+01 1.3462071944937435E+02 8.6366978783292059E-01 3.3065612070731468E+01 1.4896225487683587E+01 2.4873253717000529E+02 3.9441127724648419E+00 6.0218727679999986E+01 3.3065612070731468E+01 6.0218727679999986E+01 1.4601407202641923E+02 9.7446879680653076E-01 3.5843109397069611E+01 1.6279339364788658E+01 3.5843109397069611E+01 1.7784841601482757E+01 9.6606358743307453E+02 1.7238509581379120E+01 2.3340705577281992E+02 1.3175471954107940E+02 2.3340705577281992E+02 1.4266280539792990E+02 9.0112000000000000E+02 3.6512013422507960E+02 2.7309756545650936E+00 8.9475525546231481E+01 4.1614567301854414E+01 8.9475525546231481E+01 4.5418168423890791E+01 3.5496902977442369E+02 1.1565367295999995E+02 6.1792176640000037E+02 5.9893532921903283E+00 1.5082021791001515E+02 7.4139169075978288E+01 1.5082021791001515E+02 8.0730505320111504E+01 5.9376070738215299E+02 2.0420563040716846E+02 3.5500147240000007E+02 1.5289896454943387E+01 7.5381690623420186E-04 3.9441127724648419E+00 8.6366978783292059E-01 3.9441127724648419E+00 9.7446879680653076E-01 1.7238509581379120E+01 2.7309756545650936E+00 5.9893532921903283E+00 7.5381690623420186E-04 7.7065214324377325E+02 1.3751573424392696E+01 1.8619441837932197E+02 1.0510390653125533E+02 1.8619441837932197E+02 1.1380554879748070E+02 7.1884508261516271E+02 2.8316732680888202E+02 4.7365718744646796E+02 1.3751573424392696E+01 5.7344000000000005E+02 6.2016283283809321E+02 7.5493059634400677E+00 1.5081190411881860E+02 7.7960320675811644E+01 1.5081190411881860E+02 8.4716448557686505E+01 5.8955904361510227E+02 2.1300088343999982E+02 3.6512013422507960E+02 7.5493059634400677E+00 4.7030541927158930E+02 3.7075305983999993E+02 7.8264536264058779E+02 1.0474300837878927E+01 1.9002583163941441E+02 1.0035487051261855E+02 1.9002583163941441E+02 1.0895670477030994E+02 7.4061860321522613E+02 2.7325037303582241E+02 4.6561284674700460E+02 1.0474300837878927E+01 5.9080926071397323E+02 4.7022967092727521E+02 5.9501443403880126E+02 1.5289896454943387E+01 7.5381690623420186E-04 3.9441127724648419E+00 8.6366978783292059E-01 3.9441127724648419E+00 9.7446879680653076E-01 1.7238509581379120E+01 2.7309756545650936E+00 5.9893532921903283E+00 7.5381690623420186E-04 1.3751573424392696E+01 7.5493059634400677E+00 1.0474300837878927E+01 7.5381690623420186E-04 5.8756138770461712E+02 7.8161787816318373E+00 1.4267392555245490E+02 7.5244703874950133E+01 1.4267392555245490E+02 8.1698792585418900E+01 5.5617386304317142E+02 2.0492417436297956E+02 3.4931968853251533E+02 7.8161787816318373E+00 4.4367325830928473E+02 3.5290635394589964E+02 4.4662343785626143E+02 7.8161787816318373E+00 3.3523656564158193E+02 1.6942360530800863E+03 4.0027234974402504E+01 4.0727894123349375E+02 2.4595386810202163E+02 4.0727894123349375E+02 2.6559779028793946E+02 1.5571814370861068E+03 6.5563576103535479E+02 1.0763928406270359E+03 4.0027234974402504E+01 1.2422010595580612E+03 1.0505320070443779E+03 1.3099875823961734E+03 4.0027234974402504E+01 1.0554375762027307E+03 2.6269776136106689E+03 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 0 1 6 0 1 9 0 1 12 15 6 18 21 7 18 24 7 18 27 7 36 39 9 42 45 6 48 51 7 48 54 7 48 57 7 66 69 9 72 75 6 78 81 7 78 84 7 78 87 7 99 102 13 99 105 13 102 105 14 108 111 13 108 114 13 111 114 14 117 120 13 117 123 13 120 123 14 126 129 13 126 132 13 129 132 14 135 138 13 135 141 13 138 141 14 144 147 13 144 150 13 147 150 14 153 156 13 153 159 13 156 159 14 162 165 13 162 168 13 165 168 14 171 174 13 171 177 13 174 177 14 180 183 13 180 186 13 183 186 14 189 192 13 189 195 13 192 195 14 198 201 13 198 204 13 201 204 14 207 210 13 207 213 13 210 213 14 216 219 13 216 222 13 219 222 14 225 228 13 225 231 13 228 231 14 234 237 13 234 240 13 237 240 14 243 246 13 243 249 13 246 249 14 252 255 13 252 258 13 255 258 14 261 264 13 261 267 13 264 267 14 270 273 13 270 276 13 273 276 14 279 282 13 279 285 13 282 285 14 288 291 13 288 294 13 291 294 14 297 300 13 297 303 13 300 303 14 306 309 13 306 312 13 309 312 14 315 318 13 315 321 13 318 321 14 324 327 13 324 330 13 327 330 14 333 336 13 333 339 13 336 339 14 342 345 13 342 348 13 345 348 14 351 354 13 351 357 13 354 357 14 360 363 13 360 366 13 363 366 14 369 372 13 369 375 13 372 375 14 378 381 13 378 384 13 381 384 14 387 390 13 387 393 13 390 393 14 396 399 13 396 402 13 399 402 14 405 408 13 405 411 13 408 411 14 414 417 13 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6741 6747 13 6744 6747 14 6750 6753 13 6750 6756 13 6753 6756 14 6759 6762 13 6759 6765 13 6762 6765 14 6768 6771 13 6768 6774 13 6771 6774 14 6777 6780 13 6777 6783 13 6780 6783 14 6786 6789 13 6786 6792 13 6789 6792 14 6795 6798 13 6795 6801 13 6798 6801 14 6804 6807 13 6804 6810 13 6807 6810 14 6813 6816 13 6813 6819 13 6816 6819 14 6822 6825 13 6822 6828 13 6825 6828 14 6831 6834 13 6831 6837 13 6834 6837 14 6840 6843 13 6840 6846 13 6843 6846 14 6849 6852 13 6849 6855 13 6852 6855 14 6858 6861 13 6858 6864 13 6861 6864 14 6867 6870 13 6867 6873 13 6870 6873 14 6876 6879 13 6876 6882 13 6879 6882 14 6885 6888 13 6885 6891 13 6888 6891 14 6894 6897 13 6894 6900 13 6897 6900 14 6903 6906 13 6903 6909 13 6906 6909 14 6912 6915 13 6912 6918 13 6915 6918 14 6921 6924 13 6921 6927 13 6924 6927 14 6930 6933 13 6930 6936 13 6933 6936 14 6939 6942 13 6939 6945 13 6942 6945 14 6948 6951 13 6948 6954 13 6951 6954 14 6957 6960 13 6957 6963 13 6960 6963 14 6966 6969 13 6966 6972 13 6969 6972 14 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7668 7671 13 7668 7674 13 7671 7674 14 7677 7680 13 7677 7683 13 7680 7683 14 7686 7689 13 7686 7692 13 7689 7692 14 7695 7698 13 7695 7701 13 7698 7701 14 7704 7707 13 7704 7710 13 7707 7710 14 7713 7716 13 7713 7719 13 7716 7719 14 7722 7725 13 7722 7728 13 7725 7728 14 7731 7734 13 7731 7737 13 7734 7737 14 7740 7743 13 7740 7746 13 7743 7746 14 7749 7752 13 7749 7755 13 7752 7755 14 7758 7761 13 7758 7764 13 7761 7764 14 7767 7770 13 7767 7773 13 7770 7773 14 7776 7779 13 7776 7782 13 7779 7782 14 7785 7788 13 7785 7791 13 7788 7791 14 7794 7797 13 7794 7800 13 7797 7800 14 7803 7806 13 7803 7809 13 7806 7809 14 7812 7815 13 7812 7818 13 7815 7818 14 7821 7824 13 7821 7827 13 7824 7827 14 7830 7833 13 7830 7836 13 7833 7836 14 7839 7842 13 7839 7845 13 7842 7845 14 7848 7851 13 7848 7854 13 7851 7854 14 7857 7860 13 7857 7863 13 7860 7863 14 7866 7869 13 7866 7872 13 7869 7872 14 7875 7878 13 7875 7881 13 7878 7881 14 7884 7887 13 7884 7890 13 7887 7890 14 7893 7896 13 7893 7899 13 7896 7899 14 7902 7905 13 7902 7908 13 7905 7908 14 7911 7914 13 7911 7917 13 7914 7917 14 7920 7923 13 7920 7926 13 7923 7926 14 7929 7932 13 7929 7935 13 7932 7935 14 7938 7941 13 7938 7944 13 7941 7944 14 7947 7950 13 7947 7953 13 7950 7953 14 7956 7959 13 7956 7962 13 7959 7962 14 7965 7968 13 7965 7971 13 7968 7971 14 7974 7977 13 7974 7980 13 7977 7980 14 7983 7986 13 7983 7989 13 7986 7989 14 7992 7995 13 7992 7998 13 7995 7998 14 8001 8004 13 8001 8007 13 8004 8007 14 8010 8013 13 8010 8016 13 8013 8016 14 8019 8022 13 8019 8025 13 8022 8025 14 8028 8031 13 8028 8034 13 8031 8034 14 8037 8040 13 8037 8043 13 8040 8043 14 8046 8049 13 8046 8052 13 8049 8052 14 8055 8058 13 8055 8061 13 8058 8061 14 8064 8067 13 8064 8070 13 8067 8070 14 8073 8076 13 8073 8079 13 8076 8079 14 8082 8085 13 8082 8088 13 8085 8088 14 8091 8094 13 8091 8097 13 8094 8097 14 8100 8103 13 8100 8106 13 8103 8106 14 8109 8112 13 8109 8115 13 8112 8115 14 8118 8121 13 8118 8124 13 8121 8124 14 8127 8130 13 8127 8133 13 8130 8133 14 8136 8139 13 8136 8142 13 8139 8142 14 8145 8148 13 8145 8151 13 8148 8151 14 8154 8157 13 8154 8160 13 8157 8160 14 8163 8166 13 8163 8169 13 8166 8169 14 8172 8175 13 8172 8178 13 8175 8178 14 8181 8184 13 8181 8187 13 8184 8187 14 8190 8193 13 8190 8196 13 8193 8196 14 8199 8202 13 8199 8205 13 8202 8205 14 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 18 12 2 0 12 3 30 12 4 30 36 5 33 30 8 48 42 2 36 42 10 60 42 4 60 66 5 63 60 8 78 72 2 66 72 10 90 72 11 90 96 12 90 93 12 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 6 1 3 0 9 1 3 0 12 2 6 0 9 1 6 0 12 2 9 0 12 2 0 12 15 3 15 12 18 6 15 12 30 7 12 18 21 9 12 18 24 9 12 18 27 9 21 18 24 10 21 18 27 10 24 18 27 10 30 36 39 14 39 36 42 16 36 42 45 17 45 42 48 6 45 42 60 7 42 48 51 9 42 48 54 9 42 48 57 9 51 48 54 10 51 48 57 10 54 48 57 10 60 66 69 14 69 66 72 16 66 72 75 17 75 72 78 6 75 72 90 7 72 78 81 9 72 78 84 9 72 78 87 9 81 78 84 10 81 78 87 10 84 78 87 10 102 99 105 22 111 108 114 22 120 117 123 22 129 126 132 22 138 135 141 22 147 144 150 22 156 153 159 22 165 162 168 22 174 171 177 22 183 180 186 22 192 189 195 22 201 198 204 22 210 207 213 22 219 216 222 22 228 225 231 22 237 234 240 22 246 243 249 22 255 252 258 22 264 261 267 22 273 270 276 22 282 279 285 22 291 288 294 22 300 297 303 22 309 306 312 22 318 315 321 22 327 324 330 22 336 333 339 22 345 342 348 22 354 351 357 22 363 360 366 22 372 369 375 22 381 378 384 22 390 387 393 22 399 396 402 22 408 405 411 22 417 414 420 22 426 423 429 22 435 432 438 22 444 441 447 22 453 450 456 22 462 459 465 22 471 468 474 22 480 477 483 22 489 486 492 22 498 495 501 22 507 504 510 22 516 513 519 22 525 522 528 22 534 531 537 22 543 540 546 22 552 549 555 22 561 558 564 22 570 567 573 22 579 576 582 22 588 585 591 22 597 594 600 22 606 603 609 22 615 612 618 22 624 621 627 22 633 630 636 22 642 639 645 22 651 648 654 22 660 657 663 22 669 666 672 22 678 675 681 22 687 684 690 22 696 693 699 22 705 702 708 22 714 711 717 22 723 720 726 22 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1275 22 1281 1278 1284 22 1290 1287 1293 22 1299 1296 1302 22 1308 1305 1311 22 1317 1314 1320 22 1326 1323 1329 22 1335 1332 1338 22 1344 1341 1347 22 1353 1350 1356 22 1362 1359 1365 22 1371 1368 1374 22 1380 1377 1383 22 1389 1386 1392 22 1398 1395 1401 22 1407 1404 1410 22 1416 1413 1419 22 1425 1422 1428 22 1434 1431 1437 22 1443 1440 1446 22 1452 1449 1455 22 1461 1458 1464 22 1470 1467 1473 22 1479 1476 1482 22 1488 1485 1491 22 1497 1494 1500 22 1506 1503 1509 22 1515 1512 1518 22 1524 1521 1527 22 1533 1530 1536 22 1542 1539 1545 22 1551 1548 1554 22 1560 1557 1563 22 1569 1566 1572 22 1578 1575 1581 22 1587 1584 1590 22 1596 1593 1599 22 1605 1602 1608 22 1614 1611 1617 22 1623 1620 1626 22 1632 1629 1635 22 1641 1638 1644 22 1650 1647 1653 22 1659 1656 1662 22 1668 1665 1671 22 1677 1674 1680 22 1686 1683 1689 22 1695 1692 1698 22 1704 1701 1707 22 1713 1710 1716 22 1722 1719 1725 22 1731 1728 1734 22 1740 1737 1743 22 1749 1746 1752 22 1758 1755 1761 22 1767 1764 1770 22 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0 0 0 0 0 0 %FLAG CHARMM_CMAP_COUNT %COMMENT Number of CMAP terms, number of unique CMAP parameters %FORMAT(2I8) 1 1 %FLAG CHARMM_CMAP_RESOLUTION %COMMENT Number of steps along each phi/psi CMAP axis %COMMENT for each CMAP_PARAMETER grid %FORMAT(20I4) 24 %FLAG CHARMM_CMAP_INDEX %COMMENT Atom index i,j,k,l,m of the cross term %COMMENT and then pointer to CHARMM_CMAP_PARAMETER_n %FORMAT(6I8) 11 13 15 21 23 1 %FLAG SOLVENT_POINTERS %FORMAT(3I8) 3 942 2 %FLAG ATOMS_PER_MOLECULE %FORMAT(10I8) 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG BOX_DIMENSIONS %FORMAT(5E16.8) 9.00000000E+01 3.27119500E+01 3.29959600E+01 3.30071500E+01 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 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