# this ligand contains the "terminii" ter of the drug as well as the central pro START VERSION 2 prt p 48 4 N U -1 32 6 4 0 0 0 1.335000 116.600000 180.000000 0.000 - 5 H U -2 4 32 6 0 6 0 1.010000 119.800000 0.000000 0.000 - 6 CA U -3 4 32 6 0 0 0 1.449000 121.900000 180.000000 0.000 - 7 HA U -4 6 4 32 0 0 0 1.090000 109.500000 300.000000 0.000 - 8 CB U -5 6 4 32 0 0 0 1.525000 111.100000 60.000000 0.000 - 9 U1 U 6 8 6 4 0 0 0 44.435233 70.774855 168.339735 0.000 - 10 U2 U 7 9 8 6 0 0 0 1.000000 55.181321 350.180330 0.000 - 11 U3 U 8 10 9 8 0 0 0 1.000000 90.000000 165.015414 0.000 - 12 U4 U 9 11 10 9 0 0 0 1.000000 90.000000 90.000000 0.000 - 13 N1 N 11 12 11 10 18 19 0 2.139141 24.330056 351.759568 -0.140 - 14 CA1 CT 11 13 12 11 0 0 0 1.471474 122.312842 151.603423 0.010 - 15 H1A HC 11 14 13 12 0 0 0 1.090171 125.523554 219.908734 0.060 - 16 C1 CN 11 13 12 11 0 0 0 1.530617 18.757883 100.053266 0.500 - 17 O1 O 11 16 13 12 0 0 0 1.214271 121.111723 61.919855 -0.500 A2 18 CB1 CH2 11 21 24 14 0 0 0 1.539839 103.587453 28.411481 -0.120 - 19 HB1 HC 11 18 21 24 0 0 0 1.089797 110.833712 85.288532 0.060 - 20 HB2 HC 11 18 21 24 0 0 0 1.090437 112.571864 203.879968 0.060 - 21 CG CH2 11 24 14 13 0 0 0 1.529949 104.970909 347.740416 -0.120 - 22 HG1 HC 11 21 24 14 0 0 0 1.090231 110.964799 147.522865 0.060 - 23 HG2 HC 11 21 24 14 0 0 0 1.089574 112.870951 266.023688 0.060 - 24 CD CH2 11 14 13 12 0 0 0 1.481321 111.008843 94.268039 -0.050 - 25 HD1 HC 11 24 14 13 0 0 0 1.090006 110.650501 228.373750 0.060 - 26 HD2 HC 11 24 14 13 0 0 0 1.089837 112.046380 109.603259 0.060 - 27 H3A HC 11 13 12 11 0 0 0 6.475867 156.067874 97.775379 0.060 - # "N-term cap" 28 C2 CT 11 27 13 12 0 0 0 12.981998 4.943977 307.543439 -0.240 - # "C-term cap" 29 H21 HC 11 28 27 13 0 0 0 1.090212 110.056238 238.194424 0.060 - # "C-term cap" 30 H22 HC 11 28 27 13 0 0 0 1.089900 120.833179 7.403523 0.060 - # "C-term cap" 31 H23 HC 11 28 27 13 0 0 0 1.089616 14.266906 328.362579 0.060 - # "C-term cap" 32 C U -23 6 4 32 0 8 0 1.522000 111.100000 180.000000 0.000 - 33 O U -24 32 6 4 0 0 0 1.229000 120.500000 0.000000 0.000 - STOP START VERSION 2 prt 12 1 0 0 0 0 1 0 0 0 0 1 0 # this keeps the base coordinates STOP START ATOM 22 N1 prt 1 21.492 10.740 33.901 1.00 2.41 N ATOM 23 CA1 prt 1 21.758 12.132 33.505 1.00 2.94 C ATOM 28 H1A prt 1 22.640 12.480 32.967 0.00 0.00 H ATOM 24 C1 prt 1 20.136 10.296 33.347 1.00 2.57 C ATOM 25 O1 prt 1 19.098 10.703 33.828 1.00 2.27 O ATOM 26 CB prt 1 21.469 10.762 35.437 1.00 2.24 C ATOM 27 HB1 prt 1 22.455 10.537 35.843 0.00 0.00 H ATOM 29 HB2 prt 1 20.793 10.016 35.856 0.00 0.00 H ATOM 55 CG prt 1 21.049 12.202 35.785 2.44 2.11 -1.3 C ATOM 56 HG1 prt 1 21.434 12.495 36.762 0.00 0.00 -1.3 H ATOM 57 HG2 prt 1 19.968 12.325 35.844 0.00 0.00 -1.3 H ATOM 58 CD prt 1 21.683 13.040 34.673 1.96 2.26 1.14 C ATOM 59 HD1 prt 1 21.064 13.908 34.446 0.00 0.00 1.14 H ATOM 60 HD2 prt 1 22.663 13.423 34.957 0.00 0.00 1.14 H ATOM 8 H3A prt 1 26.739 13.847 31.721 0.00 0.00 H ATOM 45 C2 prt 1 16.335 6.918 35.225 1.00 2.35 C ATOM 46 H21 prt 1 16.616 5.877 35.386 0.00 0.00 H ATOM 49 H22 prt 1 15.690 7.251 36.038 0.00 0.00 H ATOM 52 H23 prt 1 17.232 7.536 35.198 0.00 0.00 H END STOP