NAME PNS # *OP(=O)([O-])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])S* IO_STRING PNS Z TYPE POLYMER AA UNK ATOM S44 S X 0.0461081 ATOM C43 CH2 X 0.0424627 ATOM C42 CH2 X 0.0289581 ATOM N41 Nbb X -0.3551238 ATOM C39 CNH2 X 0.2212996 ATOM O40 ONH2 X -0.2750672 ATOM C38 CH2 X 0.0439116 ATOM C37 CH2 X 0.0262302 ATOM N36 Nbb X -0.3533171 ATOM C34 CNH2 X 0.2490077 ATOM O35 ONH2 X -0.2720773 ATOM C32 CH1 X 0.1395636 ATOM O33 OH X -0.3826122 ATOM C29 CH0 X 0.0236395 ATOM C30 CH3 X -0.0546613 ATOM C31 CH3 X -0.0546613 ATOM C28 CH2 X 0.0633638 ATOM O27 OPha X -0.3159965 ATOM P24 Pha X 0.3032098 ATOM O23 OPha X -0.2735101 ATOM O25 OPha X -0.7542792 ATOM H24 Hapo X 0.0425664 ATOM H25 Hapo X 0.0425664 ATOM H26 Hapo X 0.0500663 ATOM H27 Hapo X 0.0500663 ATOM H28 Hpol X 0.1629752 ATOM H29 Hapo X 0.0385204 ATOM H30 Hapo X 0.0385204 ATOM H31 Hapo X 0.0496391 ATOM H32 Hapo X 0.0496391 ATOM H33 Hpol X 0.1630531 ATOM H34 Hapo X 0.0711527 ATOM H35 Hpol X 0.2112195 ATOM H36 Hapo X 0.0237891 ATOM H37 Hapo X 0.0237891 ATOM H38 Hapo X 0.0237891 ATOM H39 Hapo X 0.0237891 ATOM H40 Hapo X 0.0237891 ATOM H41 Hapo X 0.0237891 ATOM H42 Hapo X 0.0578802 ATOM H43 Hapo X 0.0578802 BOND S44 C43 BOND C43 C42 BOND C42 N41 BOND N41 C39 BOND_TYPE C39 O40 2 BOND C39 C38 BOND C38 C37 BOND C37 N36 BOND N36 C34 BOND_TYPE C34 O35 2 BOND C34 C32 BOND C32 O33 BOND C32 C29 BOND C29 C30 BOND C29 C31 BOND C29 C28 BOND C28 O27 BOND O27 P24 BOND_TYPE P24 O23 2 BOND P24 O25 BOND C43 H24 BOND C43 H25 BOND C42 H26 BOND C42 H27 BOND N41 H28 BOND C38 H29 BOND C38 H30 BOND C37 H31 BOND C37 H32 BOND N36 H33 BOND C32 H34 BOND O33 H35 BOND C30 H36 BOND C30 H37 BOND C30 H38 BOND C31 H39 BOND C31 H40 BOND C31 H41 BOND C28 H42 BOND C28 H43 LOWER_CONNECT S44 CONNECT P24 UPPER_CONNECT NONE PROPERTIES TERMINUS #UPPERTERM_CAP VARIANT UPPER_TERMINUS_VARIANT FIRST_SIDECHAIN_ATOM N41 MAINCHAIN_ATOMS S44 C43 C42 NBR_ATOM O33 NBR_RADIUS 6.449616302055956 ICOOR_INTERNAL S44 0.000000 0.000000 0.000000 S44 C43 C42 ICOOR_INTERNAL C43 0.000000 179.999999 1.809125 S44 C43 C42 ICOOR_INTERNAL C42 -0.000000 68.802305 1.517021 C43 S44 C42 ICOOR_INTERNAL N41 -173.808356 67.426119 1.466895 C42 C43 S44 ICOOR_INTERNAL C39 -66.397485 57.060071 1.360647 N41 C42 C43 ICOOR_INTERNAL O40 3.600645 56.070608 1.226781 C39 N41 C42 ICOOR_INTERNAL C38 -177.532276 66.542644 1.506965 C39 N41 O40 ICOOR_INTERNAL C37 98.218873 70.156023 1.523095 C38 C39 N41 ICOOR_INTERNAL N36 -68.172965 68.791825 1.449876 C37 C38 C39 ICOOR_INTERNAL C34 -74.166348 59.093699 1.387933 N36 C37 C38 ICOOR_INTERNAL O35 -19.249834 57.317725 1.230391 C34 N36 C37 ICOOR_INTERNAL C32 173.940107 68.331302 1.539906 C34 N36 O35 ICOOR_INTERNAL O33 -73.720490 77.007196 1.444326 C32 C34 N36 ICOOR_INTERNAL C29 -124.578579 62.651859 1.547999 C32 C34 O33 ICOOR_INTERNAL C30 -52.677728 69.368683 1.536506 C29 C32 C34 ICOOR_INTERNAL C31 122.071602 67.894999 1.528975 C29 C32 C30 ICOOR_INTERNAL C28 -117.718339 71.332842 1.555024 C29 C32 C30 ICOOR_INTERNAL O27 -51.850540 70.578664 1.419632 C28 C29 C32 ICOOR_INTERNAL P24 143.311096 60.363622 1.634054 O27 C28 C29 ICOOR_INTERNAL O23 -40.689041 72.014536 1.516157 P24 O27 C28 ICOOR_INTERNAL O25 -129.492908 74.456570 1.510937 P24 O27 O23 ICOOR_INTERNAL H24 -122.022823 70.730925 1.095949 C43 S44 C42 ICOOR_INTERNAL H25 122.074311 71.899473 1.083075 C43 S44 C42 ICOOR_INTERNAL H26 -121.224389 69.182368 1.091381 C42 C43 N41 ICOOR_INTERNAL H27 118.523149 69.038644 1.094817 C42 C43 N41 ICOOR_INTERNAL H28 -164.768828 63.682200 1.023362 N41 C42 C39 ICOOR_INTERNAL H29 -123.279002 69.597531 1.088717 C38 C39 C37 ICOOR_INTERNAL H30 120.596824 73.054009 1.096453 C38 C39 C37 ICOOR_INTERNAL H31 119.388718 68.905436 1.090661 C37 C38 N36 ICOOR_INTERNAL H32 -120.575601 70.005501 1.095508 C37 C38 N36 ICOOR_INTERNAL H33 147.079624 63.876661 1.019413 N36 C37 C34 ICOOR_INTERNAL H34 112.149188 72.623108 1.092842 C32 C34 O33 ICOOR_INTERNAL H35 -179.651841 75.184378 0.984138 O33 C32 C34 ICOOR_INTERNAL H36 70.387618 68.520322 1.094655 C30 C29 C32 ICOOR_INTERNAL H37 120.818633 68.139745 1.101182 C30 C29 H36 ICOOR_INTERNAL H38 -120.439186 69.123946 1.104630 C30 C29 H36 ICOOR_INTERNAL H39 -179.012365 69.373930 1.101939 C31 C29 C32 ICOOR_INTERNAL H40 -119.508272 67.442098 1.087566 C31 C29 H39 ICOOR_INTERNAL H41 119.373757 68.284592 1.095696 C31 C29 H39 ICOOR_INTERNAL H42 121.576336 70.274162 1.090829 C28 C29 O27 ICOOR_INTERNAL H43 -119.936434 69.049107 1.092382 C28 C29 O27 ICOOR_INTERNAL LOWER -69.300048 81.473925 1.586157 S44 C43 C42 ICOOR_INTERNAL CONN2 116.549793 79.427865 1.633599 P24 O27 O23