USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 92 hydrogens (58 hets) HEADER GAMMA-CARBOXY GLUTAMIC ACID 18-DEC-98 1WCT TITLE A NOVEL CONOTOXIN FROM CONUS TEXTILE WITH UNUSUAL POST- TITLE 2 TRANSLATIONAL MODIFICATIONS REDUCES PRESYNAPTIC CALCIUM TITLE 3 INFLUX, NMR, 1 STRUCTURE, GLYCOSYLATED PROTEIN COMPND MOL_ID: 1; COMPND 2 MOLECULE: OMEGAC-TXIX; COMPND 3 CHAIN: A; COMPND 4 OTHER_DETAILS: GAMMA CARBOXYLATED, BROMINATED, COMPND 5 GLYCOSYLATED, HYDROXYLATED SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CONUS TEXTILE; SOURCE 3 ORGANISM_COMMON: CLOTH-OF-GOLD CONE; SOURCE 4 ORGANISM_TAXID: 6494; SOURCE 5 SECRETION: VENOM; SOURCE 6 CELLULAR_LOCATION: VENOM DUCT; SOURCE 7 OTHER_DETAILS: ISOLATED NATURAL PEPTIDE KEYWDS GAMMA-CARBOXY GLUTAMIC ACID, NOVEL OMEGA CONOTOXIN, CALCIUM KEYWDS 2 CHANNEL BLOCKER EXPDTA SOLUTION NMR AUTHOR A.C.RIGBY,B.HAMBE,E.CZERWIEC,J.D.BALEJA,B.C.FURIE,B.FURIE, AUTHOR 2 J.STENFLO REVDAT 2 24-FEB-09 1WCT 1 VERSN REVDAT 1 08-JUN-99 1WCT 0 JRNL AUTH A.C.RIGBY,E.LUCAS-MEUNIER,D.E.KALUME,E.CZERWIEC, JRNL AUTH 2 B.HAMBE,I.DAHLQVIST,P.FOSSIER,G.BAUX,P.ROEPSTORFF, JRNL AUTH 3 J.D.BALEJA,B.C.FURIE,B.FURIE,J.STENFLO JRNL TITL A CONOTOXIN FROM CONUS TEXTILE WITH UNUSUAL JRNL TITL 2 POSTTRANSLATIONAL MODIFICATIONS REDUCES JRNL TITL 3 PRESYNAPTIC CA2+ INFLUX. JRNL REF PROC.NATL.ACAD.SCI.USA V. 96 5758 1999 JRNL REFN ISSN 0027-8424 JRNL PMID 10318957 JRNL DOI 10.1073/PNAS.96.10.5758 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DGII REMARK 3 AUTHORS : HAVEL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1WCT COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 288 REMARK 210 PH : 5.63 REMARK 210 IONIC STRENGTH : 0.025 REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : D4-ACETATE REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : TOCSY, NOESY, DQFCOSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : AMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : INSIGHTII REMARK 210 METHOD USED : DGII REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 40 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: LOWEST ENERGY. REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. DBREF 1WCT A 1 13 UNP P81755 CXET_CONTE 51 63 SEQRES 1 A 13 CGU CYS CYS CGU ASP GLY BTR CYS CYS GTH ALA ALA HYP MODRES 1WCT CGU A 1 GLU GAMMA-CARBOXY-GLUTAMIC ACID MODRES 1WCT CGU A 4 GLU GAMMA-CARBOXY-GLUTAMIC ACID MODRES 1WCT BTR A 7 TRP 6-BROMO-TRYPTOPHAN MODRES 1WCT HYP A 13 PRO 4-HYDROXYPROLINE HET CGU A 1 18 HET CGU A 4 17 HET BTR A 7 24 HET GTH A 10 62 HET HYP A 13 17 HETNAM CGU GAMMA-CARBOXY-GLUTAMIC ACID HETNAM BTR 6-BROMO-TRYPTOPHAN HETNAM GTH 3-O-GLUCOPYRANOSYL-THREONINE-[2-DEOXY-2-ACETAMIDO- HETNAM 2 GTH GLUCOPYRANOSIDE] HETNAM HYP 4-HYDROXYPROLINE HETSYN GTH GLYCOSYLATED THREONINE HETSYN HYP HYDROXYPROLINE FORMUL 1 CGU 2(C6 H9 N O6) FORMUL 1 BTR C11 H11 BR N2 O2 FORMUL 1 GTH C18 H32 N2 O13 FORMUL 1 HYP C5 H9 N O3 SSBOND *** CYS A 2 CYS A 8 1555 1555 2.04 SSBOND *** CYS A 3 CYS A 9 1555 1555 2.04 LINK C CGU A 1 N CYS A 2 1555 1555 1.35 LINK N CGU A 4 C CYS A 3 1555 1555 1.35 LINK C CGU A 4 N ASP A 5 1555 1555 1.35 LINK N BTR A 7 C GLY A 6 1555 1555 1.35 LINK C BTR A 7 N CYS A 8 1555 1555 1.35 LINK N1 GTH A 10 C CYS A 9 1555 1555 1.35 LINK C GTH A 10 N ALA A 11 1555 1555 1.35 LINK N HYP A 13 C ALA A 12 1555 1555 1.37 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 4 CGU HN2 : A 4 CGU N : A 3 CYS C :(H bumps) USER MOD NoAdj-H: A 4 CGU H : A 4 CGU N : A 3 CYS C :(H bumps) USER MOD NoAdj-H: A 7 BTR H2 : A 7 BTR N : A 6 GLY C :(H bumps) USER MOD NoAdj-H: A 7 BTR H : A 7 BTR N : A 6 GLY C :(H bumps) USER MOD NoAdj-H: A 10 GTHHN12 : A 10 GTH N1 : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 13 HYP H : A 13 HYP N : A 12 ALA C :(H bumps) USER MOD Single : A 1 CGUOE12 : rot 165:sc= -0.153 USER MOD Single : A 1 CGUOE22 : rot 165:sc= -0.128 USER MOD Single : A 4 CGUOE12 : rot 55:sc= 0.246 USER MOD Single : A 4 CGUOE22 : rot 180:sc= 0.238 USER MOD Single : A 10 GTH O10 : rot 180:sc= 0 USER MOD Single : A 10 GTH O3 : rot -150:sc= 0.0206 USER MOD Single : A 10 GTH O4 : rot 90:sc= 0.247 USER MOD Single : A 10 GTH O5 : rot 162:sc= 0.176 USER MOD Single : A 10 GTH O6 : rot 180:sc= 0 USER MOD Single : A 10 GTH O9 : rot 180:sc= -0.229 USER MOD Single : A 13 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 13 HYP OXT : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N CGU A 1 10.043 1.029 4.171 1.00 0.00 N HETATM 2 CA CGU A 1 9.549 1.956 3.117 1.00 0.00 C HETATM 3 C CGU A 1 8.124 1.583 2.576 1.00 0.00 C HETATM 4 O CGU A 1 7.779 0.402 2.454 1.00 0.00 O HETATM 5 CB CGU A 1 10.653 2.058 2.024 1.00 0.00 C HETATM 6 CG CGU A 1 12.019 2.704 2.434 1.00 0.00 C HETATM 7 CD1 CGU A 1 12.518 3.798 1.472 1.00 0.00 C HETATM 8 CD2 CGU A 1 13.163 1.690 2.659 1.00 0.00 C HETATM 9 OE11 CGU A 1 13.746 3.983 1.316 1.00 0.00 O HETATM 10 OE12 CGU A 1 11.664 4.480 0.864 1.00 0.00 O HETATM 11 OE21 CGU A 1 14.061 1.976 3.484 1.00 0.00 O HETATM 12 OE22 CGU A 1 13.169 0.612 2.022 1.00 0.00 O HETATM 0 HE22 CGU A 1 14.054 0.197 2.090 1.00 0.00 H new HETATM 0 HE12 CGU A 1 12.091 5.276 0.484 1.00 0.00 H new HETATM 0 HN2 CGU A 1 10.959 1.179 4.593 1.00 0.00 H new HETATM 0 HG CGU A 1 11.771 3.166 3.390 1.00 0.00 H new HETATM 0 HB3 CGU A 1 10.854 1.053 1.654 1.00 0.00 H new HETATM 0 HB2 CGU A 1 10.248 2.630 1.189 1.00 0.00 H new HETATM 0 HA CGU A 1 9.383 2.947 3.539 1.00 0.00 H new HETATM 0 H CGU A 1 9.465 0.244 4.471 1.00 0.00 H new ATOM 19 N CYS A 2 7.295 2.601 2.266 1.00 0.00 N ATOM 20 CA CYS A 2 5.946 2.430 1.647 1.00 0.00 C ATOM 21 C CYS A 2 4.851 1.992 2.682 1.00 0.00 C ATOM 22 O CYS A 2 4.105 2.824 3.213 1.00 0.00 O ATOM 23 CB CYS A 2 6.092 1.411 0.491 1.00 0.00 C ATOM 24 SG CYS A 2 5.393 2.065 -1.066 1.00 0.00 S ATOM 0 H CYS A 2 7.537 3.577 2.436 1.00 0.00 H new ATOM 0 HA CYS A 2 5.597 3.390 1.266 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.145 1.171 0.346 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.587 0.482 0.757 1.00 0.00 H new ATOM 29 N CYS A 3 4.745 0.677 2.961 1.00 0.00 N ATOM 30 CA CYS A 3 3.735 0.115 3.910 1.00 0.00 C ATOM 31 C CYS A 3 3.999 0.549 5.395 1.00 0.00 C ATOM 32 O CYS A 3 3.098 0.543 6.240 1.00 0.00 O ATOM 33 CB CYS A 3 3.755 -1.422 3.725 1.00 0.00 C ATOM 34 SG CYS A 3 2.395 -1.972 2.637 1.00 0.00 S ATOM 0 H CYS A 3 5.349 -0.030 2.543 1.00 0.00 H new ATOM 0 HA CYS A 3 2.743 0.509 3.688 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.711 -1.728 3.300 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.668 -1.909 4.696 1.00 0.00 H new HETATM 39 N CGU A 4 5.263 0.893 5.719 1.00 0.00 N HETATM 40 CA CGU A 4 5.632 1.636 6.962 1.00 0.00 C HETATM 41 C CGU A 4 5.502 3.190 6.775 1.00 0.00 C HETATM 42 O CGU A 4 5.244 3.936 7.726 1.00 0.00 O HETATM 43 CB CGU A 4 7.055 1.182 7.417 1.00 0.00 C HETATM 44 CG CGU A 4 7.183 -0.229 8.086 1.00 0.00 C HETATM 45 CD1 CGU A 4 8.129 -0.288 9.297 1.00 0.00 C HETATM 46 CD2 CGU A 4 7.560 -1.364 7.109 1.00 0.00 C HETATM 47 OE11 CGU A 4 8.997 0.597 9.463 1.00 0.00 O HETATM 48 OE12 CGU A 4 7.997 -1.245 10.093 1.00 0.00 O HETATM 49 OE21 CGU A 4 7.160 -1.291 5.925 1.00 0.00 O HETATM 50 OE22 CGU A 4 8.250 -2.328 7.515 1.00 0.00 O HETATM 0 HE22 CGU A 4 8.397 -2.958 6.779 1.00 0.00 H new HETATM 0 HE12 CGU A 4 8.050 -2.090 9.600 1.00 0.00 H new HETATM 0 HG CGU A 4 6.166 -0.395 8.442 1.00 0.00 H new HETATM 0 HB3 CGU A 4 7.709 1.202 6.546 1.00 0.00 H new HETATM 0 HB2 CGU A 4 7.436 1.923 8.119 1.00 0.00 H new HETATM 0 HA CGU A 4 4.929 1.393 7.759 1.00 0.00 H new ATOM 56 N ASP A 5 5.733 3.681 5.539 1.00 0.00 N ATOM 57 CA ASP A 5 5.347 5.058 5.104 1.00 0.00 C ATOM 58 C ASP A 5 3.797 5.299 5.131 1.00 0.00 C ATOM 59 O ASP A 5 3.329 6.444 5.058 1.00 0.00 O ATOM 60 CB ASP A 5 5.992 5.304 3.708 1.00 0.00 C ATOM 61 CG ASP A 5 7.451 5.752 3.671 1.00 0.00 C ATOM 62 OD1 ASP A 5 8.367 5.108 4.167 1.00 0.00 O ATOM 63 OD2 ASP A 5 7.633 6.936 3.022 1.00 0.00 O ATOM 0 H ASP A 5 6.193 3.140 4.807 1.00 0.00 H new ATOM 0 HA ASP A 5 5.728 5.793 5.813 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.909 4.382 3.133 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.397 6.057 3.191 1.00 0.00 H new ATOM 69 N GLY A 6 2.993 4.228 5.289 1.00 0.00 N ATOM 70 CA GLY A 6 1.533 4.327 5.589 1.00 0.00 C ATOM 71 C GLY A 6 0.609 4.477 4.333 1.00 0.00 C ATOM 72 O GLY A 6 -0.620 4.334 4.430 1.00 0.00 O ATOM 0 H GLY A 6 3.328 3.267 5.214 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.229 3.437 6.141 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.369 5.181 6.246 1.00 0.00 H new HETATM 76 N BTR A 7 1.186 4.733 3.141 1.00 0.00 N HETATM 77 CA BTR A 7 0.406 5.029 1.898 1.00 0.00 C HETATM 78 C BTR A 7 0.723 4.013 0.746 1.00 0.00 C HETATM 79 O BTR A 7 0.837 4.390 -0.428 1.00 0.00 O HETATM 80 CB BTR A 7 0.687 6.476 1.384 1.00 0.00 C HETATM 81 CG BTR A 7 2.094 7.025 1.660 1.00 0.00 C HETATM 82 CD1 BTR A 7 2.475 7.800 2.774 1.00 0.00 C HETATM 83 NE1 BTR A 7 3.826 8.184 2.703 1.00 0.00 N HETATM 84 CE2 BTR A 7 4.276 7.623 1.520 1.00 0.00 C HETATM 85 CD2 BTR A 7 3.231 6.918 0.875 1.00 0.00 C HETATM 86 CE3 BTR A 7 3.455 6.291 -0.378 1.00 0.00 C HETATM 87 CZ3 BTR A 7 4.737 6.343 -0.926 1.00 0.00 C HETATM 88 CH2 BTR A 7 5.784 6.999 -0.266 1.00 0.00 C HETATM 89 BR2 BTR A 7 7.564 6.973 -1.037 1.00 0.00 BR HETATM 90 CZ2 BTR A 7 5.566 7.671 0.941 1.00 0.00 C HETATM 0 HZ3 BTR A 7 4.928 5.864 -1.886 1.00 0.00 H new HETATM 0 HZ2 BTR A 7 6.373 8.220 1.426 1.00 0.00 H new HETATM 0 HE3 BTR A 7 2.645 5.781 -0.900 1.00 0.00 H new HETATM 0 HE1 BTR A 7 4.354 8.747 3.370 1.00 0.00 H new HETATM 0 HD1 BTR A 7 1.805 8.069 3.590 1.00 0.00 H new HETATM 0 HB3 BTR A 7 0.514 6.498 0.308 1.00 0.00 H new HETATM 0 HB2 BTR A 7 -0.040 7.149 1.838 1.00 0.00 H new HETATM 0 HA BTR A 7 -0.645 4.934 2.170 1.00 0.00 H new ATOM 100 N CYS A 8 0.818 2.706 1.070 1.00 0.00 N ATOM 101 CA CYS A 8 1.247 1.650 0.102 1.00 0.00 C ATOM 102 C CYS A 8 0.412 0.327 0.228 1.00 0.00 C ATOM 103 O CYS A 8 0.050 -0.300 -0.774 1.00 0.00 O ATOM 104 CB CYS A 8 2.760 1.408 0.326 1.00 0.00 C ATOM 105 SG CYS A 8 3.615 1.081 -1.256 1.00 0.00 S ATOM 0 H CYS A 8 0.603 2.346 2.000 1.00 0.00 H new ATOM 0 HA CYS A 8 1.062 1.992 -0.916 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.203 2.279 0.809 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.900 0.563 1.000 1.00 0.00 H new ATOM 110 N CYS A 9 0.137 -0.119 1.470 1.00 0.00 N ATOM 111 CA CYS A 9 -0.550 -1.415 1.755 1.00 0.00 C ATOM 112 C CYS A 9 -1.991 -1.494 1.134 1.00 0.00 C ATOM 113 O CYS A 9 -2.671 -0.480 0.939 1.00 0.00 O ATOM 114 CB CYS A 9 -0.576 -1.594 3.294 1.00 0.00 C ATOM 115 SG CYS A 9 0.890 -2.502 3.902 1.00 0.00 S ATOM 0 H CYS A 9 0.381 0.403 2.312 1.00 0.00 H new ATOM 0 HA CYS A 9 0.000 -2.229 1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.621 -0.616 3.772 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.480 -2.131 3.581 1.00 0.00 H new HETATM 120 N GTH A 10 -6.850 0.108 -0.665 1.00 0.00 N HETATM 121 N1 GTH A 10 -2.447 -2.716 0.795 1.00 0.00 N HETATM 122 CA GTH A 10 -3.754 -2.964 0.103 1.00 0.00 C HETATM 123 C GTH A 10 -3.768 -4.443 -0.421 1.00 0.00 C HETATM 124 O GTH A 10 -2.740 -5.133 -0.411 1.00 0.00 O HETATM 125 CB GTH A 10 -3.986 -1.952 -1.074 1.00 0.00 C HETATM 126 CG GTH A 10 -2.720 -1.683 -1.942 1.00 0.00 C HETATM 127 C1 GTH A 10 -8.162 1.751 -5.421 1.00 0.00 C HETATM 128 O1 GTH A 10 -7.419 0.903 -4.509 1.00 0.00 O HETATM 129 C2 GTH A 10 -7.516 -0.537 -4.702 1.00 0.00 C HETATM 130 O2 GTH A 10 -8.516 -1.067 -3.812 1.00 0.00 O HETATM 131 C3 GTH A 10 -7.889 -0.858 -6.171 1.00 0.00 C HETATM 132 O3 GTH A 10 -7.516 -2.196 -6.479 1.00 0.00 O HETATM 133 C4 GTH A 10 -7.161 0.134 -7.119 1.00 0.00 C HETATM 134 O4 GTH A 10 -7.424 -0.207 -8.476 1.00 0.00 O HETATM 135 C5 GTH A 10 -7.561 1.615 -6.854 1.00 0.00 C HETATM 136 O5 GTH A 10 -8.511 2.037 -7.830 1.00 0.00 O HETATM 137 C6 GTH A 10 -9.652 1.389 -5.290 1.00 0.00 C HETATM 138 O6 GTH A 10 -10.446 2.558 -5.135 1.00 0.00 O HETATM 139 C7 GTH A 10 -8.756 -3.262 -2.078 1.00 0.00 C HETATM 140 O7 GTH A 10 -7.306 -3.266 -2.141 1.00 0.00 O HETATM 141 C8 GTH A 10 -6.502 -2.211 -1.528 1.00 0.00 C HETATM 142 O8 GTH A 10 -5.104 -2.441 -1.901 1.00 0.00 O HETATM 143 C9 GTH A 10 -6.983 -0.760 -1.868 1.00 0.00 C HETATM 144 C10 GTH A 10 -8.450 -0.778 -2.388 1.00 0.00 C HETATM 145 C11 GTH A 10 -9.283 -1.863 -1.650 1.00 0.00 C HETATM 146 O9 GTH A 10 -10.669 -1.717 -1.959 1.00 0.00 O HETATM 147 C12 GTH A 10 -9.264 -3.723 -3.459 1.00 0.00 C HETATM 148 O10 GTH A 10 -9.583 -5.109 -3.465 1.00 0.00 O HETATM 149 C13 GTH A 10 -6.356 1.356 -0.712 1.00 0.00 C HETATM 150 O11 GTH A 10 -5.939 1.893 -1.742 1.00 0.00 O HETATM 151 C14 GTH A 10 -6.361 2.126 0.609 1.00 0.00 C HETATM 0 HN11 GTH A 10 -1.753 -3.461 0.856 1.00 0.00 H new HETATM 0 H143 GTH A 10 -7.384 2.218 0.972 1.00 0.00 H new HETATM 0 H142 GTH A 10 -5.762 1.590 1.345 1.00 0.00 H new HETATM 0 H141 GTH A 10 -5.940 3.119 0.453 1.00 0.00 H new HETATM 0 H122 GTH A 10 -10.146 -3.145 -3.734 1.00 0.00 H new HETATM 0 H121 GTH A 10 -8.503 -3.521 -4.213 1.00 0.00 H new HETATM 0 HOA GTH A 10 -9.903 -5.367 -4.355 1.00 0.00 H new HETATM 0 HO9 GTH A 10 -10.975 -0.829 -1.678 1.00 0.00 H new HETATM 0 HO6 GTH A 10 -11.389 2.305 -5.055 1.00 0.00 H new HETATM 0 HO5 GTH A 10 -8.051 2.224 -8.675 1.00 0.00 H new HETATM 0 HO4 GTH A 10 -8.224 0.268 -8.783 1.00 0.00 H new HETATM 0 HO3 GTH A 10 -7.302 -2.265 -7.433 1.00 0.00 H new HETATM 0 HN GTH A 10 -7.148 -0.263 0.237 1.00 0.00 H new HETATM 0 HG3 GTH A 10 -1.930 -1.269 -1.315 1.00 0.00 H new HETATM 0 HG2 GTH A 10 -2.378 -2.618 -2.386 1.00 0.00 H new HETATM 0 HG1 GTH A 10 -2.965 -0.974 -2.733 1.00 0.00 H new HETATM 0 HB GTH A 10 -4.229 -0.986 -0.632 1.00 0.00 H new HETATM 0 HA GTH A 10 -4.568 -2.813 0.812 1.00 0.00 H new HETATM 0 H9 GTH A 10 -6.356 -0.352 -2.661 1.00 0.00 H new HETATM 0 H8 GTH A 10 -6.620 -2.269 -0.446 1.00 0.00 H new HETATM 0 H7 GTH A 10 -9.134 -3.946 -1.319 1.00 0.00 H new HETATM 0 H62 GTH A 10 -9.976 0.839 -6.174 1.00 0.00 H new HETATM 0 H61 GTH A 10 -9.796 0.730 -4.434 1.00 0.00 H new HETATM 0 H5 GTH A 10 -6.676 2.248 -6.925 1.00 0.00 H new HETATM 0 H4 GTH A 10 -6.093 0.048 -6.917 1.00 0.00 H new HETATM 0 H3 GTH A 10 -8.966 -0.753 -6.306 1.00 0.00 H new HETATM 0 H2 GTH A 10 -6.552 -0.996 -4.483 1.00 0.00 H new HETATM 0 H11 GTH A 10 -9.176 -1.752 -0.571 1.00 0.00 H new HETATM 0 H10 GTH A 10 -8.855 0.216 -2.197 1.00 0.00 H new HETATM 0 H1 GTH A 10 -8.080 2.811 -5.182 1.00 0.00 H new ATOM 182 N ALA A 11 -4.940 -4.949 -0.858 1.00 0.00 N ATOM 183 CA ALA A 11 -5.033 -6.200 -1.673 1.00 0.00 C ATOM 184 C ALA A 11 -3.962 -6.262 -2.822 1.00 0.00 C ATOM 185 O ALA A 11 -2.895 -6.865 -2.661 1.00 0.00 O ATOM 186 CB ALA A 11 -6.478 -6.277 -2.209 1.00 0.00 C ATOM 0 H ALA A 11 -5.843 -4.516 -0.665 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.809 -7.068 -1.053 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.595 -7.177 -2.812 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.175 -6.308 -1.372 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.686 -5.400 -2.822 1.00 0.00 H new ATOM 192 N ALA A 12 -4.239 -5.587 -3.957 1.00 0.00 N ATOM 193 CA ALA A 12 -3.322 -5.508 -5.135 1.00 0.00 C ATOM 194 C ALA A 12 -2.525 -6.850 -5.385 1.00 0.00 C ATOM 195 O ALA A 12 -1.342 -6.912 -5.019 1.00 0.00 O ATOM 196 CB ALA A 12 -2.377 -4.314 -4.892 1.00 0.00 C ATOM 0 H ALA A 12 -5.110 -5.074 -4.092 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.904 -5.361 -6.045 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.688 -4.219 -5.731 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.963 -3.400 -4.798 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.812 -4.478 -3.975 1.00 0.00 H new HETATM 202 N HYP A 13 -3.111 -7.952 -5.951 1.00 0.00 N HETATM 203 CA HYP A 13 -2.431 -9.270 -6.092 1.00 0.00 C HETATM 204 C HYP A 13 -1.456 -9.390 -7.294 1.00 0.00 C HETATM 205 O HYP A 13 -0.547 -10.219 -7.376 1.00 0.00 O HETATM 206 CB HYP A 13 -3.640 -10.229 -6.211 1.00 0.00 C HETATM 207 CG HYP A 13 -4.693 -9.415 -6.968 1.00 0.00 C HETATM 208 CD HYP A 13 -4.516 -7.996 -6.420 1.00 0.00 C HETATM 209 OD1 HYP A 13 -6.002 -9.922 -6.733 1.00 0.00 O HETATM 210 OXT HYP A 13 -1.623 -8.476 -8.381 1.00 0.00 O HETATM 0 HD23 HYP A 13 -5.213 -7.795 -5.606 1.00 0.00 H new HETATM 0 HD22 HYP A 13 -4.701 -7.247 -7.190 1.00 0.00 H new HETATM 0 HXT HYP A 13 -0.948 -8.657 -9.068 1.00 0.00 H new HETATM 0 HG HYP A 13 -4.569 -9.456 -8.050 1.00 0.00 H new HETATM 0 HD1 HYP A 13 -6.655 -9.383 -7.227 1.00 0.00 H new HETATM 0 HB3 HYP A 13 -3.375 -11.138 -6.751 1.00 0.00 H new HETATM 0 HB2 HYP A 13 -4.003 -10.535 -5.230 1.00 0.00 H new HETATM 0 HA HYP A 13 -1.760 -9.477 -5.259 1.00 0.00 H new TER 219 HYP A 13 CONECT 1 2 13 14 CONECT 2 1 3 5 15 CONECT 3 2 4 19 CONECT 4 3 CONECT 5 2 6 16 17 CONECT 6 5 7 8 18 CONECT 7 6 9 10 CONECT 8 6 11 12 CONECT 9 7 CONECT 10 7 CONECT 11 8 CONECT 12 8 CONECT 13 1 CONECT 14 1 CONECT 15 2 CONECT 16 5 CONECT 17 5 CONECT 18 6 CONECT 19 3 CONECT 24 105 CONECT 31 39 CONECT 34 115 CONECT 39 31 40 51 CONECT 40 39 41 43 52 CONECT 41 40 42 56 CONECT 42 41 CONECT 43 40 44 53 54 CONECT 44 43 45 46 55 CONECT 45 44 47 48 CONECT 46 44 49 50 CONECT 47 45 CONECT 48 45 CONECT 49 46 CONECT 50 46 CONECT 51 39 CONECT 52 40 CONECT 53 43 CONECT 54 43 CONECT 55 44 CONECT 56 41 CONECT 71 76 CONECT 76 71 77 91 CONECT 77 76 78 80 92 CONECT 78 77 79 100 CONECT 79 78 CONECT 80 77 81 93 94 CONECT 81 80 82 85 CONECT 82 81 83 95 CONECT 83 82 84 96 CONECT 84 83 85 90 CONECT 85 81 84 86 CONECT 86 85 87 97 CONECT 87 86 88 98 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 84 88 99 CONECT 91 76 CONECT 92 77 CONECT 93 80 CONECT 94 80 CONECT 95 82 CONECT 96 83 CONECT 97 86 CONECT 98 87 CONECT 99 90 CONECT 100 78 CONECT 105 24 CONECT 112 121 CONECT 115 34 CONECT 120 143 149 152 CONECT 121 112 122 153 CONECT 122 121 123 125 154 CONECT 123 122 124 182 CONECT 124 123 CONECT 125 122 126 142 155 CONECT 126 125 156 157 158 CONECT 127 128 135 137 159 CONECT 128 127 129 CONECT 129 128 130 131 160 CONECT 130 129 144 CONECT 131 129 132 133 161 CONECT 132 131 162 CONECT 133 131 134 135 163 CONECT 134 133 164 CONECT 135 127 133 136 165 CONECT 136 135 166 CONECT 137 127 138 167 168 CONECT 138 137 169 CONECT 139 140 145 147 170 CONECT 140 139 141 CONECT 141 140 142 143 171 CONECT 142 125 141 CONECT 143 120 141 144 172 CONECT 144 130 143 145 173 CONECT 145 139 144 146 174 CONECT 146 145 175 CONECT 147 139 148 176 177 CONECT 148 147 178 CONECT 149 120 150 151 CONECT 150 149 CONECT 151 149 179 180 181 CONECT 152 120 CONECT 153 121 CONECT 154 122 CONECT 155 125 CONECT 156 126 CONECT 157 126 CONECT 158 126 CONECT 159 127 CONECT 160 129 CONECT 161 131 CONECT 162 132 CONECT 163 133 CONECT 164 134 CONECT 165 135 CONECT 166 136 CONECT 167 137 CONECT 168 137 CONECT 169 138 CONECT 170 139 CONECT 171 141 CONECT 172 143 CONECT 173 144 CONECT 174 145 CONECT 175 146 CONECT 176 147 CONECT 177 147 CONECT 178 148 CONECT 179 151 CONECT 180 151 CONECT 181 151 CONECT 182 123 CONECT 194 202 CONECT 202 194 203 208 CONECT 203 202 204 206 211 CONECT 204 203 205 210 CONECT 205 204 CONECT 206 203 207 212 213 CONECT 207 206 208 209 214 CONECT 208 202 207 215 216 CONECT 209 207 217 CONECT 210 204 218 CONECT 211 203 CONECT 212 206 CONECT 213 206 CONECT 214 207 CONECT 215 208 CONECT 216 208 CONECT 217 209 CONECT 218 210 END