NAME XYZ IO_STRING XYZ Z TYPE LIGAND AA UNK ATOM C13 CH2 X -0.12 ATOM N3 Ntrp X -0.55 ATOM C12 CH1 X -0.03 ATOM C11 CH2 X -0.12 ATOM C10 CH2 X -0.12 ATOM N2 Ntrp X -0.55 ATOM C9 CH1 X -0.03 ATOM C8 CH1 X -0.03 ATOM C5 CH1 X -0.03 ATOM C4 CH2 X -0.12 ATOM O8 OH X -0.60 ATOM P1 Phos X 1.56 ATOM O2 OH X -0.60 ATOM C3 CH2 X -0.12 ATOM C1 CH1 X -0.03 ATOM N1 Ntrp X -0.55 ATOM H1 Hpol X 0.49 ATOM C2 COO X 0.68 ATOM O1 OOC X -0.70 ATOM H4 Hapo X 0.15 ATOM H5 Hapo X 0.15 ATOM H6 Hapo X 0.15 ATOM O7 OOC X -0.70 ATOM O9 OOC X -0.70 ATOM H8 Hapo X 0.15 ATOM H9 Hapo X 0.15 ATOM C6 CH3 X -0.21 ATOM H10 Hapo X 0.15 ATOM H11 Hapo X 0.15 ATOM H12 Hapo X 0.15 ATOM C7 CH3 X -0.21 ATOM H13 Hapo X 0.15 ATOM H14 Hapo X 0.15 ATOM H15 Hapo X 0.15 ATOM O3 OH X -0.60 ATOM H7 Hpol X 0.49 ATOM H16 Hapo X 0.15 ATOM O4 OOC X -0.70 ATOM H2 Hpol X 0.49 ATOM H17 Hapo X 0.15 ATOM H18 Hapo X 0.15 ATOM H19 Hapo X 0.15 ATOM H20 Hapo X 0.15 ATOM O5 OOC X -0.70 ATOM H3 Hpol X 0.49 ATOM C14 CH2 X -0.12 ATOM S1 S X -0.10 ATOM C15 CH1 X -0.03 ATOM O6 OOC X -0.70 ATOM C16 CH2 X -0.12 ATOM C17 CH2 X -0.12 ATOM C18 CH2 X -0.12 ATOM C19 CH2 X -0.12 ATOM C20 CH2 X -0.12 ATOM C21 CH2 X -0.12 ATOM C22 CH2 X -0.12 ATOM C23 CH2 X -0.12 ATOM C24 CH2 X -0.12 ATOM C25 CH2 X -0.12 ATOM C26 CH3 X -0.21 ATOM H45 Hapo X 0.15 ATOM H46 Hapo X 0.15 ATOM H47 Hapo X 0.15 ATOM H43 Hapo X 0.15 ATOM H44 Hapo X 0.15 ATOM H41 Hapo X 0.15 ATOM H42 Hapo X 0.15 ATOM H39 Hapo X 0.15 ATOM H40 Hapo X 0.15 ATOM H37 Hapo X 0.15 ATOM H38 Hapo X 0.15 ATOM H35 Hapo X 0.15 ATOM H36 Hapo X 0.15 ATOM H33 Hapo X 0.15 ATOM H34 Hapo X 0.15 ATOM H31 Hapo X 0.15 ATOM H32 Hapo X 0.15 ATOM H29 Hapo X 0.15 ATOM H30 Hapo X 0.15 ATOM H27 Hapo X 0.15 ATOM H28 Hapo X 0.15 ATOM H25 Hapo X 0.15 ATOM H26 Hapo X 0.15 ATOM H23 Hapo X 0.15 ATOM H24 Hapo X 0.15 ATOM H21 Hapo X 0.15 ATOM H22 Hapo X 0.15 BOND N1 C1 BOND N1 H1 BOND C1 C2 BOND C1 C3 BOND C1 H4 BOND C2 O1 BOND C3 O2 BOND C3 H5 BOND C3 H6 BOND O2 P1 BOND P1 O7 BOND P1 O8 BOND P1 O9 BOND C4 C5 BOND C4 O8 BOND C4 H8 BOND C4 H9 BOND N2 C9 BOND N2 C10 BOND N2 H2 BOND C5 C6 BOND C5 C7 BOND C5 C8 BOND N3 C12 BOND N3 C13 BOND N3 H3 BOND C6 H10 BOND C6 H11 BOND C6 H12 BOND C7 H13 BOND C7 H14 BOND C7 H15 BOND C8 O3 BOND C8 C9 BOND C8 H16 BOND O3 H7 BOND C9 O4 BOND C10 C11 BOND C10 H17 BOND C10 H18 BOND C11 C12 BOND C11 H19 BOND C11 H20 BOND C12 O5 BOND C13 C14 BOND C13 H21 BOND C13 H22 BOND C14 S1 BOND C14 H23 BOND C14 H24 BOND C15 O6 BOND C15 C16 BOND C15 S1 BOND C16 C17 BOND C16 H25 BOND C16 H26 BOND C17 C18 BOND C17 H27 BOND C17 H28 BOND C18 C19 BOND C18 H29 BOND C18 H30 BOND C19 C20 BOND C19 H31 BOND C19 H32 BOND C20 C21 BOND C20 H33 BOND C20 H34 BOND C21 C22 BOND C21 H35 BOND C21 H36 BOND C22 C23 BOND C22 H37 BOND C22 H38 BOND C23 C24 BOND C23 H39 BOND C23 H40 BOND C24 C25 BOND C24 H41 BOND C24 H42 BOND C25 C26 BOND C25 H43 BOND C25 H44 BOND C26 H45 BOND C26 H46 BOND C26 H47 CHI 1 C3 C1 N1 H1 PROTON_CHI 1 SAMPLES 3 60 -60 180 EXTRA 1 20 CHI 2 C9 C8 O3 H7 PROTON_CHI 2 SAMPLES 3 60 -60 180 EXTRA 1 20 CHI 3 C3 C1 C2 O1 CHI 4 O2 C3 C1 N1 CHI 5 P1 O2 C3 C1 CHI 6 O8 P1 O2 C3 CHI 7 C4 O8 P1 O2 CHI 8 C8 C5 C4 O8 CHI 9 C5 C4 O8 P1 CHI 10 C10 N2 C9 C8 CHI 11 C11 C10 N2 C9 CHI 12 C9 C8 C5 C4 CHI 13 C13 N3 C12 C11 CHI 14 C14 C13 N3 C12 CHI 15 N2 C9 C8 C5 CHI 16 C12 C11 C10 N2 CHI 17 N3 C12 C11 C10 CHI 18 N3 C13 C14 S1 CHI 19 C13 C14 S1 C15 CHI 20 S1 C15 C16 C17 CHI 21 C14 S1 C15 O6 CHI 22 C15 C16 C17 C18 CHI 23 C16 C17 C18 C19 CHI 24 C17 C18 C19 C20 CHI 25 C18 C19 C20 C21 CHI 26 C19 C20 C21 C22 CHI 27 C20 C21 C22 C23 CHI 28 C21 C22 C23 C24 CHI 29 C22 C23 C24 C25 CHI 30 C23 C24 C25 C26 NBR_ATOM C13 NBR_RADIUS 23.593443 ICOOR_INTERNAL C13 0.000000 0.000000 0.000000 C13 N3 C12 ICOOR_INTERNAL N3 0.000000 0.000000 1.445398 C13 N3 C12 ICOOR_INTERNAL C12 0.000000 56.628134 1.359717 N3 C13 C12 ICOOR_INTERNAL C11 170.337675 63.759641 1.501552 C12 N3 C13 ICOOR_INTERNAL C10 108.610152 64.480213 1.543509 C11 C12 N3 ICOOR_INTERNAL N2 -145.821985 70.865572 1.440268 C10 C11 C12 ICOOR_INTERNAL C9 172.765703 54.664214 1.353448 N2 C10 C11 ICOOR_INTERNAL C8 -157.882043 65.124819 1.511181 C9 N2 C10 ICOOR_INTERNAL C5 -102.983148 67.954883 1.578470 C8 C9 N2 ICOOR_INTERNAL C4 171.897184 69.183436 1.567668 C5 C8 C9 ICOOR_INTERNAL O8 50.272094 68.174409 1.426551 C4 C5 C8 ICOOR_INTERNAL P1 -151.750293 59.426363 1.591635 O8 C4 C5 ICOOR_INTERNAL O2 -118.077179 75.921814 1.583838 P1 O8 C4 ICOOR_INTERNAL C3 29.519936 58.217253 1.417919 O2 P1 O8 ICOOR_INTERNAL C1 -99.950818 69.735764 1.547944 C3 O2 P1 ICOOR_INTERNAL N1 -65.899058 67.100585 1.444446 C1 C3 O2 ICOOR_INTERNAL H1 -31.910032 65.091543 0.996619 N1 C1 C3 ICOOR_INTERNAL C2 -118.349378 73.543589 1.497044 C1 C3 N1 ICOOR_INTERNAL O1 -179.976551 58.647591 1.227302 C2 C1 C3 ICOOR_INTERNAL H4 -118.149132 69.511909 1.080808 C1 C3 C2 ICOOR_INTERNAL H5 124.779273 67.669122 1.114674 C3 O2 C1 ICOOR_INTERNAL H6 117.007169 71.575230 1.110635 C3 O2 H5 ICOOR_INTERNAL O7 115.768411 70.018225 1.480248 P1 O8 O2 ICOOR_INTERNAL O9 129.182825 71.795059 1.479024 P1 O8 O7 ICOOR_INTERNAL H8 120.828263 71.378181 1.111409 C4 C5 O8 ICOOR_INTERNAL H9 115.822363 73.057392 1.115172 C4 C5 H8 ICOOR_INTERNAL C6 -119.203976 68.590079 1.548307 C5 C8 C4 ICOOR_INTERNAL H10 175.185378 69.971287 1.110407 C6 C5 C8 ICOOR_INTERNAL H11 -119.696132 69.669889 1.110408 C6 C5 H10 ICOOR_INTERNAL H12 -120.654624 68.908502 1.109463 C6 C5 H11 ICOOR_INTERNAL C7 -120.878909 69.819519 1.545719 C5 C8 C6 ICOOR_INTERNAL H13 62.909257 69.086690 1.109752 C7 C5 C8 ICOOR_INTERNAL H14 -120.426983 69.708423 1.110417 C7 C5 H13 ICOOR_INTERNAL H15 -119.676094 69.774572 1.110679 C7 C5 H14 ICOOR_INTERNAL O3 127.826448 60.533099 1.421086 C8 C9 C5 ICOOR_INTERNAL H7 167.023968 74.178535 0.960201 O3 C8 C9 ICOOR_INTERNAL H16 116.611697 74.344904 1.111688 C8 C9 O3 ICOOR_INTERNAL O4 163.323045 58.001387 1.230266 C9 N2 C8 ICOOR_INTERNAL H2 -168.664858 66.020648 0.996492 N2 C10 C9 ICOOR_INTERNAL H17 119.934894 69.300601 1.112205 C10 C11 N2 ICOOR_INTERNAL H18 119.013181 70.081657 1.110840 C10 C11 H17 ICOOR_INTERNAL H19 -117.991183 73.038126 1.104876 C11 C12 C10 ICOOR_INTERNAL H20 -116.722779 69.733332 1.111902 C11 C12 H19 ICOOR_INTERNAL O5 -169.194516 57.188088 1.227599 C12 N3 C11 ICOOR_INTERNAL H3 176.332865 64.643886 0.997608 N3 C13 C12 ICOOR_INTERNAL C14 170.908095 63.772251 1.550568 C13 N3 C12 ICOOR_INTERNAL S1 32.592486 64.139043 1.830413 C14 C13 N3 ICOOR_INTERNAL C15 96.187385 73.771257 1.731664 S1 C14 C13 ICOOR_INTERNAL O6 -152.002742 60.683417 1.216057 C15 S1 C14 ICOOR_INTERNAL C16 -144.978805 72.531591 1.520503 C15 S1 O6 ICOOR_INTERNAL C17 167.038117 68.992690 1.547875 C16 C15 S1 ICOOR_INTERNAL C18 -67.878575 61.883273 1.548381 C17 C16 C15 ICOOR_INTERNAL C19 132.734893 65.914534 1.539935 C18 C17 C16 ICOOR_INTERNAL C20 159.546794 64.338292 1.542971 C19 C18 C17 ICOOR_INTERNAL C21 -78.186863 67.099416 1.540747 C20 C19 C18 ICOOR_INTERNAL C22 -165.373077 63.853829 1.539405 C21 C20 C19 ICOOR_INTERNAL C23 60.903684 66.081361 1.538159 C22 C21 C20 ICOOR_INTERNAL C24 165.174880 65.510344 1.539972 C23 C22 C21 ICOOR_INTERNAL C25 58.588939 65.317544 1.536508 C24 C23 C22 ICOOR_INTERNAL C26 179.367675 66.248716 1.531978 C25 C24 C23 ICOOR_INTERNAL H45 -60.365155 69.654550 1.110253 C26 C25 C24 ICOOR_INTERNAL H46 -120.082627 69.679244 1.111094 C26 C25 H45 ICOOR_INTERNAL H47 -119.979016 69.750430 1.111304 C26 C25 H46 ICOOR_INTERNAL H43 120.882152 71.052978 1.111225 C25 C24 C26 ICOOR_INTERNAL H44 117.308780 71.132913 1.112625 C25 C24 H43 ICOOR_INTERNAL H41 -121.637088 71.360084 1.111069 C24 C23 C25 ICOOR_INTERNAL H42 -116.616443 71.583256 1.113431 C24 C23 H41 ICOOR_INTERNAL H39 -120.302683 71.796978 1.112267 C23 C22 C24 ICOOR_INTERNAL H40 -117.146124 71.035022 1.109662 C23 C22 H39 ICOOR_INTERNAL H37 -123.083836 70.363904 1.108304 C22 C21 C23 ICOOR_INTERNAL H38 -116.992160 72.420307 1.113047 C22 C21 H37 ICOOR_INTERNAL H35 -123.491021 71.010154 1.111778 C21 C20 C22 ICOOR_INTERNAL H36 -117.186865 72.056829 1.113578 C21 C20 H35 ICOOR_INTERNAL H33 -118.744539 73.488520 1.112730 C20 C19 C21 ICOOR_INTERNAL H34 -116.900697 69.585154 1.108923 C20 C19 H33 ICOOR_INTERNAL H31 -121.150574 70.705239 1.109774 C19 C18 C20 ICOOR_INTERNAL H32 -116.758002 72.121273 1.112736 C19 C18 H31 ICOOR_INTERNAL H29 -120.608811 69.507244 1.110101 C18 C17 C19 ICOOR_INTERNAL H30 -117.138216 71.887593 1.111077 C18 C17 H29 ICOOR_INTERNAL H27 -121.669351 72.844294 1.111808 C17 C16 C18 ICOOR_INTERNAL H28 -114.043219 72.531563 1.105391 C17 C16 H27 ICOOR_INTERNAL H25 -122.191883 68.326784 1.105713 C16 C15 C17 ICOOR_INTERNAL H26 -120.374231 70.205408 1.110241 C16 C15 H25 ICOOR_INTERNAL H23 127.832546 71.736081 1.108362 C14 C13 S1 ICOOR_INTERNAL H24 112.869562 73.566527 1.110294 C14 C13 H23 ICOOR_INTERNAL H21 -122.578622 70.051818 1.110575 C13 N3 C14 ICOOR_INTERNAL H22 -116.654535 71.338990 1.100708 C13 N3 H21