NAME PC3 IO_STRING PC3 Z TYPE LIGAND AA UNK ATOM CO3 Co2p X 2.02 ATOM N2B Npro X -0.35 ATOM C2A aroC X -0.09 ATOM C1 aroC X -0.09 ATOM C aroC X -0.09 ATOM C2C aroC X -0.09 ATOM CD aroC X -0.09 ATOM C8A aroC X -0.09 ATOM C7 aroC X -0.09 ATOM C6 aroC X -0.09 ATOM C8C aroC X -0.09 ATOM CC aroC X -0.09 ATOM C6A aroC X -0.09 ATOM C5 aroC X -0.09 ATOM C4 aroC X -0.09 ATOM C6C aroC X -0.09 ATOM CB aroC X -0.09 ATOM C4A aroC X -0.09 ATOM C3 aroC X -0.09 ATOM C2 aroC X -0.09 ATOM C4C aroC X -0.09 ATOM CA aroC X -0.09 ATOM HA Haro X 0.14 ATOM N4B Npro X -0.35 ATOM C12 CH2 X -0.16 ATOM CX5 CH2 X -0.16 ATOM C22 COO X 0.64 ATOM O3 OOC X -0.74 ATOM O22 OOC X -0.74 ATOM H221 Hapo X 0.12 ATOM H222 Hapo X 0.12 ATOM H121 Hapo X 0.12 ATOM H122 Hapo X 0.12 ATOM C8 CH3 X -0.25 ATOM H81 Hapo X 0.12 ATOM H82 Hapo X 0.12 ATOM H83 Hapo X 0.12 ATOM HB Haro X 0.14 ATOM N6B Npro X -0.35 ATOM C18 CH2 X -0.16 ATOM C19 CH2 X -0.16 ATOM C23 COO X 0.64 ATOM O23 OOC X -0.74 ATOM O4 OOC X -0.74 ATOM H192 Hapo X 0.12 ATOM H191 Hapo X 0.12 ATOM H181 Hapo X 0.12 ATOM H182 Hapo X 0.12 ATOM C11 CH3 X -0.25 ATOM H111 Hapo X 0.12 ATOM H112 Hapo X 0.12 ATOM H113 Hapo X 0.12 ATOM HC Haro X 0.14 ATOM N8B Npro X -0.35 ATOM C16 CH2 X -0.16 ATOM C17 CH2 X -0.16 ATOM C24 COO X 0.64 ATOM O5 OOC X -0.74 ATOM O6 OOC X -0.74 ATOM H171 Hapo X 0.12 ATOM H172 Hapo X 0.12 ATOM H161 Hapo X 0.12 ATOM H162 Hapo X 0.12 ATOM C10 CH3 X -0.25 ATOM H101 Hapo X 0.12 ATOM H102 Hapo X 0.12 ATOM H103 Hapo X 0.12 ATOM HD Haro X 0.14 ATOM C14 CH2 X -0.16 ATOM C15 CH2 X -0.16 ATOM C21 COO X 0.64 ATOM O1 OOC X -0.74 ATOM O2 OOC X -0.74 ATOM H151 Hapo X 0.12 ATOM H152 Hapo X 0.12 ATOM H141 Hapo X 0.12 ATOM H142 Hapo X 0.12 ATOM C9 CH3 X -0.25 ATOM H91 Hapo X 0.12 ATOM H92 Hapo X 0.12 ATOM H93 Hapo X 0.12 BOND_TYPE CO3 N2B 1 BOND_TYPE CO3 N4B 1 BOND_TYPE CO3 N6B 1 BOND_TYPE CO3 N8B 1 BOND_TYPE C C1 4 BOND_TYPE C C2C 4 BOND_TYPE C C14 1 BOND_TYPE C1 C2A 4 BOND_TYPE C1 C9 1 BOND_TYPE C2A N2B 4 BOND_TYPE C2A CA 2 BOND_TYPE N2B C2C 4 BOND_TYPE C2C CD 2 BOND_TYPE CA C4C 1 BOND_TYPE CA HA 1 BOND_TYPE C4C C2 4 BOND_TYPE C4C N4B 4 BOND_TYPE C2 C3 4 BOND_TYPE C2 C12 1 BOND_TYPE C3 C4A 4 BOND_TYPE C3 C8 1 BOND_TYPE C4A N4B 4 BOND_TYPE C4A CB 1 BOND_TYPE CB C6C 2 BOND_TYPE CB HB 1 BOND_TYPE C6C C4 4 BOND_TYPE C6C N6B 4 BOND_TYPE C4 C5 4 BOND_TYPE C4 C18 1 BOND_TYPE C5 C6A 4 BOND_TYPE C5 C11 1 BOND_TYPE C6A N6B 4 BOND_TYPE C6A CC 2 BOND_TYPE CC C8C 1 BOND_TYPE CC HC 1 BOND_TYPE C8C C6 4 BOND_TYPE C8C N8B 4 BOND_TYPE C6 C7 4 BOND_TYPE C6 C16 1 BOND_TYPE C7 C8A 4 BOND_TYPE C7 C10 1 BOND_TYPE C8A N8B 4 BOND_TYPE C8A CD 1 BOND_TYPE CD HD 1 BOND_TYPE C8 H81 1 BOND_TYPE C8 H82 1 BOND_TYPE C8 H83 1 BOND_TYPE C9 H91 1 BOND_TYPE C9 H92 1 BOND_TYPE C9 H93 1 BOND_TYPE C10 H101 1 BOND_TYPE C10 H102 1 BOND_TYPE C10 H103 1 BOND_TYPE C11 H111 1 BOND_TYPE C11 H112 1 BOND_TYPE C11 H113 1 BOND_TYPE C12 CX5 1 BOND_TYPE C12 H121 1 BOND_TYPE C12 H122 1 BOND_TYPE CX5 C22 1 BOND_TYPE CX5 H221 1 BOND_TYPE CX5 H222 1 BOND_TYPE C14 C15 1 BOND_TYPE C14 H141 1 BOND_TYPE C14 H142 1 BOND_TYPE C15 C21 1 BOND_TYPE C15 H151 1 BOND_TYPE C15 H152 1 BOND_TYPE C16 C17 1 BOND_TYPE C16 H161 1 BOND_TYPE C16 H162 1 BOND_TYPE C17 C24 1 BOND_TYPE C17 H171 1 BOND_TYPE C17 H172 1 BOND_TYPE C18 C19 1 BOND_TYPE C18 H181 1 BOND_TYPE C18 H182 1 BOND_TYPE C19 C23 1 BOND_TYPE C19 H192 1 BOND_TYPE C19 H191 1 BOND_TYPE C21 O1 2 BOND_TYPE C21 O2 1 BOND_TYPE C22 O3 2 BOND_TYPE C22 O22 1 BOND_TYPE C23 O23 1 BOND_TYPE C23 O4 2 BOND_TYPE C24 O5 2 BOND_TYPE C24 O6 1 CHI 1 C1 C C14 C15 CHI 2 C3 C2 C12 CX5 CHI 3 C5 C4 C18 C19 CHI 4 C7 C6 C16 C17 CHI 5 C2 C12 CX5 C22 CHI 6 C12 CX5 C22 O3 CHI 7 C C14 C15 C21 CHI 8 C14 C15 C21 O1 CHI 9 C6 C16 C17 C24 CHI 10 C16 C17 C24 O5 CHI 11 C4 C18 C19 C23 CHI 12 C18 C19 C23 O23 NBR_ATOM CO3 NBR_RADIUS 10.300691 ICOOR_INTERNAL CO3 0.000000 0.000000 0.000000 CO3 N2B C2A ICOOR_INTERNAL N2B 0.000000 180.000000 2.055086 CO3 N2B C2A ICOOR_INTERNAL C2A 0.000001 52.040788 1.378737 N2B CO3 C2A ICOOR_INTERNAL C1 -179.556052 66.730315 1.432260 C2A N2B CO3 ICOOR_INTERNAL C -0.141573 74.210841 1.463288 C1 C2A N2B ICOOR_INTERNAL C2C -0.639835 76.996596 1.441985 C C1 C2A ICOOR_INTERNAL CD -179.417647 54.934856 1.450533 C2C C C1 ICOOR_INTERNAL C8A -177.813495 49.676843 1.447167 CD C2C C ICOOR_INTERNAL C7 179.445715 55.151916 1.430088 C8A CD C2C ICOOR_INTERNAL C6 173.728107 75.405505 1.454109 C7 C8A CD ICOOR_INTERNAL C8C 9.048970 76.532329 1.425315 C6 C7 C8A ICOOR_INTERNAL CC 169.646781 55.766550 1.445125 C8C C6 C7 ICOOR_INTERNAL C6A 169.965674 50.927997 1.427506 CC C8C C6 ICOOR_INTERNAL C5 -174.237155 56.585474 1.408470 C6A CC C8C ICOOR_INTERNAL C4 178.721727 75.438390 1.434704 C5 C6A CC ICOOR_INTERNAL C6C 1.055822 75.596111 1.408672 C4 C5 C6A ICOOR_INTERNAL CB 179.248186 56.697843 1.430107 C6C C4 C5 ICOOR_INTERNAL C4A -177.869083 51.040975 1.444677 CB C6C C4 ICOOR_INTERNAL C3 178.300075 56.890942 1.414755 C4A CB C6C ICOOR_INTERNAL C2 176.971556 75.157358 1.455535 C3 C4A CB ICOOR_INTERNAL C4C 4.503494 76.219211 1.455043 C2 C3 C4A ICOOR_INTERNAL CA 174.826993 53.316627 1.456892 C4C C2 C3 ICOOR_INTERNAL HA -4.334538 65.353390 1.082056 CA C4C C2 ICOOR_INTERNAL N4B 179.948740 66.696666 1.385883 C4C C2 CA ICOOR_INTERNAL C12 -172.247633 60.291426 1.553660 C2 C3 C4C ICOOR_INTERNAL CX5 -166.886492 55.524418 1.544840 C12 C2 C3 ICOOR_INTERNAL C22 71.447009 65.394420 1.513941 CX5 C12 C2 ICOOR_INTERNAL O3 115.274904 60.140321 1.242378 C22 CX5 C12 ICOOR_INTERNAL O22 178.252086 63.527195 1.252998 C22 CX5 O3 ICOOR_INTERNAL H221 -125.245308 66.595964 1.098156 CX5 C12 C22 ICOOR_INTERNAL H222 -116.126239 71.128620 1.104806 CX5 C12 H221 ICOOR_INTERNAL H121 -126.120299 72.582951 1.104501 C12 C2 CX5 ICOOR_INTERNAL H122 -110.942092 72.321600 1.108795 C12 C2 H121 ICOOR_INTERNAL C8 -176.643678 53.964365 1.538965 C3 C4A C2 ICOOR_INTERNAL H81 179.528972 66.963025 1.105059 C8 C3 C4A ICOOR_INTERNAL H82 119.199244 68.450518 1.106521 C8 C3 H81 ICOOR_INTERNAL H83 119.915241 67.556912 1.106100 C8 C3 H82 ICOOR_INTERNAL HB 178.547331 64.901062 1.084346 CB C6C C4A ICOOR_INTERNAL N6B -179.929325 65.506284 1.377154 C6C C4 CB ICOOR_INTERNAL C18 178.354222 51.005044 1.512725 C4 C5 C6C ICOOR_INTERNAL C19 -165.345037 67.803978 1.542140 C18 C4 C5 ICOOR_INTERNAL C23 -177.641802 63.637178 1.530177 C19 C18 C4 ICOOR_INTERNAL O23 21.098233 59.888152 1.243494 C23 C19 C18 ICOOR_INTERNAL O4 177.171824 63.131012 1.244215 C23 C19 O23 ICOOR_INTERNAL H192 120.721831 69.722738 1.102153 C19 C18 C23 ICOOR_INTERNAL H191 117.465483 69.866258 1.103823 C19 C18 H192 ICOOR_INTERNAL H181 -122.141579 69.844062 1.108182 C18 C4 C19 ICOOR_INTERNAL H182 -115.239422 69.339207 1.107474 C18 C4 H181 ICOOR_INTERNAL C11 -177.523317 53.539528 1.511891 C5 C6A C4 ICOOR_INTERNAL H111 -96.619567 67.933959 1.105626 C11 C5 C6A ICOOR_INTERNAL H112 -119.507891 69.042189 1.107033 C11 C5 H111 ICOOR_INTERNAL H113 -119.099016 68.161339 1.106424 C11 C5 H112 ICOOR_INTERNAL HC -174.275100 64.307817 1.081437 CC C8C C6A ICOOR_INTERNAL N8B 179.830241 65.783434 1.381198 C8C C6 CC ICOOR_INTERNAL C16 -171.208928 53.657852 1.553386 C6 C7 C8C ICOOR_INTERNAL C17 140.876648 59.421975 1.570364 C16 C6 C7 ICOOR_INTERNAL C24 -45.776163 59.457701 1.541118 C17 C16 C6 ICOOR_INTERNAL O5 54.507608 61.768116 1.257602 C24 C17 C16 ICOOR_INTERNAL O6 -178.694242 60.117790 1.238984 C24 C17 O5 ICOOR_INTERNAL H171 -122.346337 71.954078 1.105822 C17 C16 C24 ICOOR_INTERNAL H172 -112.005579 69.236665 1.101102 C17 C16 H171 ICOOR_INTERNAL H161 -121.508217 72.322214 1.107081 C16 C6 C17 ICOOR_INTERNAL H162 -111.816944 71.139794 1.105867 C16 C6 H161 ICOOR_INTERNAL C10 -172.987873 51.956671 1.528143 C7 C8A C6 ICOOR_INTERNAL H101 -44.308176 67.885729 1.107741 C10 C7 C8A ICOOR_INTERNAL H102 120.636650 68.226459 1.106364 C10 C7 H101 ICOOR_INTERNAL H103 120.065286 67.986274 1.106480 C10 C7 H102 ICOOR_INTERNAL HD 178.822763 64.777491 1.078807 CD C2C C8A ICOOR_INTERNAL C14 172.854186 56.661436 1.559621 C C1 C2C ICOOR_INTERNAL C15 -150.161339 56.143378 1.563947 C14 C C1 ICOOR_INTERNAL C21 55.494158 59.487425 1.538798 C15 C14 C ICOOR_INTERNAL O1 -46.637870 62.565709 1.258837 C21 C15 C14 ICOOR_INTERNAL O2 -175.135895 60.100309 1.242486 C21 C15 O1 ICOOR_INTERNAL H151 121.165349 72.346386 1.105999 C15 C14 C21 ICOOR_INTERNAL H152 112.022630 69.325587 1.100111 C15 C14 H151 ICOOR_INTERNAL H141 122.167543 72.832854 1.107360 C14 C C15 ICOOR_INTERNAL H142 110.501481 72.380014 1.107102 C14 C H141 ICOOR_INTERNAL C9 177.827331 52.219268 1.529797 C1 C2A C ICOOR_INTERNAL H91 33.996493 66.912675 1.106304 C9 C1 C2A ICOOR_INTERNAL H92 120.340500 67.664291 1.106538 C9 C1 H91 ICOOR_INTERNAL H93 119.778658 68.676175 1.107170 C9 C1 H92 PDB_ROTAMERS PC3_conformers.pdb