NAME SPF IO_STRING SPF Z TYPE LIGAND AA UNK ATOM S S X -0.14 ATOM C11 CH2 X -0.16 ATOM C10 CH2 X -0.16 ATOM N2 Ntrp X -0.59 ATOM C9 COO X 0.64 ATOM C8 CH2 X -0.16 ATOM C7 CH2 X -0.16 ATOM N1 Ntrp X -0.59 ATOM C6 COO X 0.64 ATOM C5 CH1 X -0.07 ATOM C2 CH1 X -0.07 ATOM C1 CH2 X -0.16 ATOM OP2 OH X -0.64 ATOM P Phos X 1.52 ATOM OG OH X -0.64 ATOM OP1 OOC X -0.74 ATOM OP3 OOC X -0.74 ATOM H01 Hapo X 0.11 ATOM H02 Hapo X 0.11 ATOM C3 CH3 X -0.25 ATOM H09 Hapo X 0.11 ATOM H10 Hapo X 0.11 ATOM H11 Hapo X 0.11 ATOM C4 CH3 X -0.25 ATOM H06 Hapo X 0.11 ATOM H07 Hapo X 0.11 ATOM H08 Hapo X 0.11 ATOM O5 OH X -0.64 ATOM HO5 Hpol X 0.45 ATOM H5A Hapo X 0.11 ATOM O6 ONH2 X -0.53 ATOM HN1 Hpol X 0.45 ATOM H7A Hapo X 0.11 ATOM H7B Hapo X 0.11 ATOM H8A Hapo X 0.11 ATOM H8B Hapo X 0.11 ATOM O9 ONH2 X -0.53 ATOM HN2 Hpol X 0.45 ATOM H10A Hapo X 0.11 ATOM H10B Hapo X 0.11 ATOM H11A Hapo X 0.11 ATOM H11B Hapo X 0.11 ATOM C12 COO X 0.64 ATOM O12 OOC X -0.74 ATOM C13 CH2 X -0.16 ATOM C14 CH2 X -0.16 ATOM C15 CH2 X -0.16 ATOM C16 CH2 X -0.16 ATOM C17 CH2 X -0.16 ATOM C18 CH2 X -0.16 ATOM C19 CH2 X -0.16 ATOM C20 CH2 X -0.16 ATOM C21 CH2 X -0.16 ATOM C22 CH2 X -0.16 ATOM C23 CH2 X -0.16 ATOM C24 CH2 X -0.16 ATOM C25 CH3 X -0.25 ATOM H03 Hapo X 0.11 ATOM H04 Hapo X 0.11 ATOM H05 Hapo X 0.11 ATOM H24A Hapo X 0.11 ATOM H24B Hapo X 0.11 ATOM H23A Hapo X 0.11 ATOM H23B Hapo X 0.11 ATOM H22A Hapo X 0.11 ATOM H22B Hapo X 0.11 ATOM H21A Hapo X 0.11 ATOM H21B Hapo X 0.11 ATOM H20A Hapo X 0.11 ATOM H20B Hapo X 0.11 ATOM H19A Hapo X 0.11 ATOM H19B Hapo X 0.11 ATOM H18A Hapo X 0.11 ATOM H18B Hapo X 0.11 ATOM H17A Hapo X 0.11 ATOM H17B Hapo X 0.11 ATOM H16A Hapo X 0.11 ATOM H16B Hapo X 0.11 ATOM H15A Hapo X 0.11 ATOM H15B Hapo X 0.11 ATOM H14A Hapo X 0.11 ATOM H14B Hapo X 0.11 ATOM H13A Hapo X 0.11 ATOM H13B Hapo X 0.11 BOND OG P BOND P OP1 BOND P OP2 BOND P OP3 BOND C1 C2 BOND C1 OP2 BOND C1 H01 BOND C1 H02 BOND N1 C6 BOND N1 C7 BOND N1 HN1 BOND C2 C3 BOND C2 C4 BOND C2 C5 BOND N2 C9 BOND N2 C10 BOND N2 HN2 BOND C3 H09 BOND C3 H10 BOND C3 H11 BOND C4 H06 BOND C4 H07 BOND C4 H08 BOND C5 O5 BOND C5 C6 BOND C5 H5A BOND O5 HO5 BOND C6 O6 BOND C7 C8 BOND C7 H7A BOND C7 H7B BOND C8 C9 BOND C8 H8A BOND C8 H8B BOND C9 O9 BOND C10 C11 BOND C10 H10A BOND C10 H10B BOND C11 S BOND C11 H11A BOND C11 H11B BOND C12 O12 BOND C12 C13 BOND C12 S BOND C13 C14 BOND C13 H13A BOND C13 H13B BOND C14 C15 BOND C14 H14A BOND C14 H14B BOND C15 C16 BOND C15 H15A BOND C15 H15B BOND C16 C17 BOND C16 H16A BOND C16 H16B BOND C17 C18 BOND C17 H17A BOND C17 H17B BOND C18 C19 BOND C18 H18A BOND C18 H18B BOND C19 C20 BOND C19 H19A BOND C19 H19B BOND C20 C21 BOND C20 H20A BOND C20 H20B BOND C21 C22 BOND C21 H21A BOND C21 H21B BOND C22 C23 BOND C22 H22A BOND C22 H22B BOND C23 C24 BOND C23 H23A BOND C23 H23B BOND C24 C25 BOND C24 H24A BOND C24 H24B BOND C25 H03 BOND C25 H04 BOND C25 H05 CHI 1 C6 C5 O5 HO5 PROTON_CHI 1 SAMPLES 3 60 -60 180 EXTRA 1 20 CHI 2 C1 OP2 P OG CHI 3 C5 C2 C1 OP2 CHI 4 C2 C1 OP2 P CHI 5 C7 N1 C6 C5 CHI 6 C8 C7 N1 C6 CHI 7 C6 C5 C2 C1 CHI 8 C10 N2 C9 C8 CHI 9 C11 C10 N2 C9 CHI 10 N1 C6 C5 C2 CHI 11 C9 C8 C7 N1 CHI 12 N2 C9 C8 C7 CHI 13 S C11 C10 N2 CHI 14 C12 S C11 C10 CHI 15 S C12 C13 C14 CHI 16 C11 S C12 O12 CHI 17 C12 C13 C14 C15 CHI 18 C13 C14 C15 C16 CHI 19 C14 C15 C16 C17 CHI 20 C15 C16 C17 C18 CHI 21 C16 C17 C18 C19 CHI 22 C17 C18 C19 C20 CHI 23 C18 C19 C20 C21 CHI 24 C19 C20 C21 C22 CHI 25 C20 C21 C22 C23 CHI 26 C21 C22 C23 C24 CHI 27 C22 C23 C24 C25 NBR_ATOM S NBR_RADIUS 21.123719 CONNECT OG ICOOR_INTERNAL S 0.000000 0.000000 0.000000 S C11 C10 ICOOR_INTERNAL C11 0.000000 180.000000 1.722704 S C11 C10 ICOOR_INTERNAL C10 0.000001 68.849104 1.457704 C11 S C10 ICOOR_INTERNAL N2 -179.379740 63.994594 1.408154 C10 C11 S ICOOR_INTERNAL C9 73.970708 72.014046 1.376318 N2 C10 C11 ICOOR_INTERNAL C8 143.006648 64.924253 1.439285 C9 N2 C10 ICOOR_INTERNAL C7 66.507804 67.698540 1.413427 C8 C9 N2 ICOOR_INTERNAL N1 -88.751576 65.878194 1.385335 C7 C8 C9 ICOOR_INTERNAL C6 -88.237243 69.239110 1.380338 N1 C7 C8 ICOOR_INTERNAL C5 -71.945286 59.305057 1.491244 C6 N1 C7 ICOOR_INTERNAL C2 -46.076010 61.156653 1.461515 C5 C6 N1 ICOOR_INTERNAL C1 -177.140217 69.194064 1.401481 C2 C5 C6 ICOOR_INTERNAL OP2 10.706340 51.422411 1.141854 C1 C2 C5 ICOOR_INTERNAL P 165.158563 56.650141 1.549099 OP2 C1 C2 ICOOR_INTERNAL OG 85.547046 71.980064 1.534743 P OP2 C1 ICOOR_INTERNAL OP1 122.082596 69.604882 1.563925 P OP2 OG ICOOR_INTERNAL OP3 119.577400 70.663223 1.539508 P OP2 OP1 ICOOR_INTERNAL H01 -107.731148 81.638688 1.089838 C1 C2 OP2 ICOOR_INTERNAL H02 -129.687659 75.466711 1.089760 C1 C2 H01 ICOOR_INTERNAL C3 -119.772515 63.743354 1.407970 C2 C5 C1 ICOOR_INTERNAL H09 12.369904 70.562367 1.090318 C3 C2 C5 ICOOR_INTERNAL H10 119.938383 70.475978 1.090024 C3 C2 H09 ICOOR_INTERNAL H11 120.076297 70.485810 1.090369 C3 C2 H10 ICOOR_INTERNAL C4 -121.898232 69.065772 1.391680 C2 C5 C3 ICOOR_INTERNAL H06 -38.209814 70.535929 1.090054 C4 C2 C5 ICOOR_INTERNAL H07 119.940504 70.511874 1.090471 C4 C2 H06 ICOOR_INTERNAL H08 120.090755 70.483925 1.090110 C4 C2 H07 ICOOR_INTERNAL O5 129.215594 67.549669 1.353523 C5 C6 C2 ICOOR_INTERNAL HO5 -176.811565 76.817602 0.880880 O5 C5 C6 ICOOR_INTERNAL H5A 112.736621 74.779786 1.043738 C5 C6 O5 ICOOR_INTERNAL O6 -127.288269 73.126797 1.346231 C6 N1 C5 ICOOR_INTERNAL HN1 -116.970699 71.532346 0.950802 N1 C7 C6 ICOOR_INTERNAL H7A -124.617074 72.242443 1.001610 C7 C8 N1 ICOOR_INTERNAL H7B -113.872057 71.443258 1.018665 C7 C8 H7A ICOOR_INTERNAL H8A -125.303279 70.041553 1.033347 C8 C9 C7 ICOOR_INTERNAL H8B -116.577306 73.491305 1.028036 C8 C9 H8A ICOOR_INTERNAL O9 123.996108 72.654204 1.336350 C9 N2 C8 ICOOR_INTERNAL HN2 113.475735 70.889807 0.974189 N2 C10 C9 ICOOR_INTERNAL H10A 123.837095 70.578187 1.020511 C10 C11 N2 ICOOR_INTERNAL H10B 116.675537 70.967818 1.022644 C10 C11 H10A ICOOR_INTERNAL H11A 120.047729 69.353270 1.016808 C11 S C10 ICOOR_INTERNAL H11B 116.674951 71.544371 1.025070 C11 S H11A ICOOR_INTERNAL C12 96.388234 81.772977 1.729886 S C11 C10 ICOOR_INTERNAL O12 -136.538918 69.609874 1.356313 C12 S C11 ICOOR_INTERNAL C13 -125.198986 70.034152 1.462438 C12 S O12 ICOOR_INTERNAL C14 167.264626 66.739826 1.450141 C13 C12 S ICOOR_INTERNAL C15 170.936344 68.279365 1.460914 C14 C13 C12 ICOOR_INTERNAL C16 94.265381 65.839204 1.431320 C15 C14 C13 ICOOR_INTERNAL C17 -166.115042 70.393919 1.453423 C16 C15 C14 ICOOR_INTERNAL C18 -176.855220 67.760013 1.429269 C17 C16 C15 ICOOR_INTERNAL C19 -175.886955 67.705822 1.432823 C18 C17 C16 ICOOR_INTERNAL C20 175.907953 67.471954 1.425696 C19 C18 C17 ICOOR_INTERNAL C21 163.108331 66.405458 1.448260 C20 C19 C18 ICOOR_INTERNAL C22 62.966997 67.243766 1.413135 C21 C20 C19 ICOOR_INTERNAL C23 -173.787758 68.392051 1.437399 C22 C21 C20 ICOOR_INTERNAL C24 95.229237 63.078919 1.306951 C23 C22 C21 ICOOR_INTERNAL C25 -170.130144 61.436809 1.410629 C24 C23 C22 ICOOR_INTERNAL H03 13.283130 70.537903 1.089814 C25 C24 C23 ICOOR_INTERNAL H04 119.972680 70.468471 1.089894 C25 C24 H03 ICOOR_INTERNAL H05 120.072485 70.510606 1.090140 C25 C24 H04 ICOOR_INTERNAL H24A 125.108252 73.845492 0.872948 C24 C23 C25 ICOOR_INTERNAL H24B 111.879127 74.419309 0.873827 C24 C23 H24A ICOOR_INTERNAL H23A -121.286804 68.283337 0.901384 C23 C22 C24 ICOOR_INTERNAL H23B -115.892024 69.723950 0.896532 C23 C22 H23A ICOOR_INTERNAL H22A 120.586128 70.862993 1.007576 C22 C21 C23 ICOOR_INTERNAL H22B 118.200350 70.620323 0.994422 C22 C21 H22A ICOOR_INTERNAL H21A 121.465023 70.122063 1.019770 C21 C20 C22 ICOOR_INTERNAL H21B 116.672723 71.345213 1.013379 C21 C20 H21A ICOOR_INTERNAL H20A 122.754826 71.589451 1.012993 C20 C19 C21 ICOOR_INTERNAL H20B 116.600089 72.098466 1.014249 C20 C19 H20A ICOOR_INTERNAL H19A -122.031750 71.325595 0.998885 C19 C18 C20 ICOOR_INTERNAL H19B -116.038146 70.878003 1.000541 C19 C18 H19A ICOOR_INTERNAL H18A -120.145466 71.918173 0.989830 C18 C17 C19 ICOOR_INTERNAL H18B -117.149461 70.960690 0.992207 C18 C17 H18A ICOOR_INTERNAL H17A -121.866798 70.283033 1.018095 C17 C16 C18 ICOOR_INTERNAL H17B -115.975911 69.756684 1.012539 C17 C16 H17A ICOOR_INTERNAL H16A -120.508063 70.890027 1.026631 C16 C15 C17 ICOOR_INTERNAL H16B -118.079723 68.745035 1.029101 C16 C15 H16A ICOOR_INTERNAL H15A -122.073318 70.089437 1.026330 C15 C14 C16 ICOOR_INTERNAL H15B -116.553672 71.775516 1.031742 C15 C14 H15A ICOOR_INTERNAL H14A -121.422393 72.890725 1.034430 C14 C13 C15 ICOOR_INTERNAL H14B -115.818183 69.554440 1.025949 C14 C13 H14A ICOOR_INTERNAL H13A -122.448021 69.598586 1.031844 C13 C12 C14 ICOOR_INTERNAL H13B -116.621115 71.521613 1.029826 C13 C12 H13A ICOOR_INTERNAL CONN1 70.011172 117.39426 1.341339 OG P OP2