NAME PNS IO_STRING PNS Z TYPE LIGAND AA UNK ATOM N36 Ntrp X -0.31 ATOM C34 CNH2 X 0.24 ATOM C32 CH1 X 0.14 ATOM C29 CH1 X 0.02 ATOM C28 CH2 X 0.07 ATOM O27 OH X -0.28 ATOM P24 Phos X 0.53 ATOM O26 OOC X -0.22 ATOM O23 OOC X -0.11 ATOM O25 OOC X -0.11 ATOM H282 Hapo X 0.06 ATOM H281 Hapo X 0.06 ATOM C30 CH3 X -0.05 ATOM H301 Hapo X 0.02 ATOM H303 Hapo X 0.02 ATOM H302 Hapo X 0.02 ATOM C31 CH3 X -0.05 ATOM H313 Hapo X 0.02 ATOM H312 Hapo X 0.02 ATOM H311 Hapo X 0.02 ATOM O33 OH X -0.38 ATOM H33 Hpol X 0.21 ATOM H32 Hapo X 0.07 ATOM O35 ONH2 X -0.27 ATOM C37 CH2 X 0.02 ATOM C38 CH2 X 0.04 ATOM C39 CNH2 X 0.21 ATOM O40 ONH2 X -0.28 ATOM N41 Ntrp X -0.31 ATOM C42 CH2 X 0.02 ATOM C43 CH2 X 0.02 ATOM S44 S X -0.09 ATOM H432 Hapo X 0.04 ATOM H431 Hapo X 0.04 ATOM H421 Hapo X 0.05 ATOM H422 Hapo X 0.05 ATOM H41 Hpol X 0.15 ATOM H381 Hapo X 0.04 ATOM H382 Hapo X 0.04 ATOM H372 Hapo X 0.05 ATOM H371 Hapo X 0.05 ATOM H36 Hpol X 0.15 BOND O26 P24 BOND P24 O23 BOND P24 O27 BOND P24 O25 BOND O27 C28 BOND H301 C30 BOND H282 C28 BOND H303 C30 BOND C28 H281 BOND C28 C29 BOND C30 H302 BOND C30 C29 BOND C29 C32 BOND C29 C31 BOND H32 C32 BOND H313 C31 BOND C32 O33 BOND C32 C34 BOND C31 H312 BOND C31 H311 BOND O35 C34 BOND O33 H33 BOND C34 N36 BOND N36 H36 BOND N36 C37 BOND H372 C37 BOND H381 C38 BOND C37 C38 BOND C37 H371 BOND H432 C43 BOND C38 C39 BOND C38 H382 BOND S44 C43 BOND C39 O40 BOND C39 N41 BOND C43 H431 BOND C43 C42 BOND H41 N41 BOND N41 C42 BOND C42 H421 BOND C42 H422 CHI 1 C34 C32 O33 H33 PROTON_CHI 1 SAMPLES 3 60 -60 180 EXTRA 1 20 CHI 2 C28 O27 P24 O26 CHI 3 C29 C28 O27 P24 CHI 4 C32 C29 C28 O27 CHI 5 C34 C32 C29 C28 CHI 6 N36 C34 C32 C29 CHI 7 C34 N36 C37 C38 CHI 8 N36 C37 C38 C39 CHI 9 C37 C38 C39 O40 CHI 10 N41 C42 C43 S44 CHI 11 C39 N41 C42 C43 NBR_ATOM N36 NBR_RADIUS 10.622148 CONNECT O23 ICOOR_INTERNAL N36 0.000000 0.000000 0.000000 N36 C34 C32 ICOOR_INTERNAL C34 0.000000 179.999999 1.327389 N36 C34 C32 ICOOR_INTERNAL C32 0.000000 63.840819 1.526702 C34 N36 C32 ICOOR_INTERNAL C29 -89.690201 69.603310 1.524725 C32 C34 N36 ICOOR_INTERNAL C28 -178.569130 70.069925 1.532923 C29 C32 C34 ICOOR_INTERNAL O27 62.178591 70.793367 1.422554 C28 C29 C32 ICOOR_INTERNAL P24 -159.304256 59.391224 1.609166 O27 C28 C29 ICOOR_INTERNAL O26 -110.082338 71.676191 1.479333 P24 O27 C28 ICOOR_INTERNAL O23 -114.302719 77.405082 1.610559 P24 O27 O26 ICOOR_INTERNAL O25 -114.243893 71.641735 1.479734 P24 O27 O23 ICOOR_INTERNAL H282 119.609018 70.241040 1.076476 C28 C29 O27 ICOOR_INTERNAL H281 120.002743 70.610265 1.081501 C28 C29 H282 ICOOR_INTERNAL C30 119.928320 72.005574 1.526408 C29 C32 C28 ICOOR_INTERNAL H301 -169.671329 70.614772 1.079557 C30 C29 C32 ICOOR_INTERNAL H303 120.108637 70.464434 1.079336 C30 C29 H301 ICOOR_INTERNAL H302 120.134588 70.469921 1.081640 C30 C29 H303 ICOOR_INTERNAL C31 120.176949 70.049917 1.535124 C29 C32 C30 ICOOR_INTERNAL H313 174.778671 70.625480 1.079408 C31 C29 C32 ICOOR_INTERNAL H312 120.027115 70.543487 1.080193 C31 C29 H313 ICOOR_INTERNAL H311 119.919280 70.523895 1.079655 C31 C29 H312 ICOOR_INTERNAL O33 119.153434 70.425757 1.417031 C32 C34 C29 ICOOR_INTERNAL H33 97.896335 72.041081 0.960084 O33 C32 C34 ICOOR_INTERNAL H32 120.157220 70.922422 1.083632 C32 C34 O33 ICOOR_INTERNAL O35 -179.804943 56.995516 1.231520 C34 N36 C32 ICOOR_INTERNAL C37 179.946619 58.823033 1.459749 N36 C34 C32 ICOOR_INTERNAL C38 78.489405 69.734579 1.530649 C37 N36 C34 ICOOR_INTERNAL C39 55.224884 70.019703 1.525074 C38 C37 N36 ICOOR_INTERNAL O40 -145.642111 59.170245 1.230126 C39 C38 C37 ICOOR_INTERNAL N41 -179.982989 63.822447 1.328888 C39 C38 O40 ICOOR_INTERNAL C42 179.993154 58.750837 1.457995 N41 C39 C38 ICOOR_INTERNAL C43 78.209810 69.826612 1.531630 C42 N41 C39 ICOOR_INTERNAL S44 -85.408668 70.673768 1.788164 C43 C42 N41 ICOOR_INTERNAL H432 119.880710 70.531014 1.079230 C43 C42 S44 ICOOR_INTERNAL H431 120.117507 70.421161 1.080245 C43 C42 H432 ICOOR_INTERNAL H421 120.322456 70.519015 1.080409 C42 N41 C43 ICOOR_INTERNAL H422 119.500718 70.848910 1.078578 C42 N41 H421 ICOOR_INTERNAL H41 179.853219 60.578001 0.981105 N41 C39 C42 ICOOR_INTERNAL H381 -120.109400 70.579832 1.078995 C38 C37 C39 ICOOR_INTERNAL H382 -119.804720 70.697230 1.080801 C38 C37 H381 ICOOR_INTERNAL H372 -120.111255 70.880561 1.079275 C37 N36 C38 ICOOR_INTERNAL H371 -119.621681 70.558618 1.078939 C37 N36 H372 ICOOR_INTERNAL H36 -179.984448 60.505365 0.979364 N36 C34 C37 ICOOR_INTERNAL CONN1 180.000000 120.420000 1.420000 O23 P24 O27