USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 166 hydrogens (0 hets) HEADER METALLOTHIONEIN 22-NOV-94 1DME TITLE THE THREE-DIMENSIONAL SOLUTION STRUCTURE OF CALLINECTES TITLE 2 SAPIDUS METALLOTHIONEIN-I DETERMINED BY HOMONUCLEAR AND TITLE 3 HETERONUCLEAR MAGNETIC RESONANCE SPECTOSCOPY COMPND MOL_ID: 1; COMPND 2 MOLECULE: CD6 METALLOTHIONEIN-1; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CALLINECTES SAPIDUS; SOURCE 3 ORGANISM_COMMON: BLUE CRAB; SOURCE 4 ORGANISM_TAXID: 6763 KEYWDS METALLOTHIONEIN EXPDTA SOLUTION NMR AUTHOR S.S.NARULA,M.BROUWER,Y.HUA,I.M.ARMITAGE REVDAT 2 24-FEB-09 1DME 1 VERSN REVDAT 1 07-FEB-95 1DME 0 JRNL AUTH S.S.NARULA,M.BROUWER,Y.HUA,I.M.ARMITAGE JRNL TITL THREE-DIMENSIONAL SOLUTION STRUCTURE OF JRNL TITL 2 CALLINECTES SAPIDUS METALLOTHIONEIN-1 DETERMINED JRNL TITL 3 BY HOMONUCLEAR AND HETERONUCLEAR MAGNETIC JRNL TITL 4 RESONANCE SPECTROSCOPY. JRNL REF BIOCHEMISTRY V. 34 620 1995 JRNL REFN ISSN 0006-2960 JRNL PMID 7819257 JRNL DOI 10.1021/BI00002A029 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH S.S.NARULA,M.BROUWER,I.M.ARMITAGE REMARK 1 TITL ESTABLISHMENT OF TWO DISTINCT PROTEIN DOMAINS IN REMARK 1 TITL 2 BLUE CRAB CALLINECTES SAPIDUS METALLOTHIONEIN-I REMARK 1 TITL 3 THROUGH HETERONUCLEAR (1H-113CD) AND HOMONUCLEAR REMARK 1 TITL 4 (1H-1H) CORRELATION NMR EXPERIMENT REMARK 1 REF MAGN.RESON.CHEM. V. 31 96 1993 REMARK 1 REFN ISSN 0749-1581 REMARK 1 REFERENCE 2 REMARK 1 AUTH B.A.MESSERLE,A.SCHAEFFER,M.VASAK,J.H.R.KAEGI, REMARK 1 AUTH 2 K.WUTHRICH REMARK 1 TITL THREE-DIMENSIONAL STRUCTURE OF HUMAN [113CD-7] REMARK 1 TITL 2 METALLOTHIONEIN-2 IN SOLUTION DETERMINED BY REMARK 1 TITL 3 NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY REMARK 1 REF J.MOL.BIOL. V. 214 765 1990 REMARK 1 REFN ISSN 0022-2836 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1DME 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) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL 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. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 PRO A 3 -134.37 -77.53 REMARK 500 ASP A 7 24.47 -160.20 REMARK 500 LYS A 8 119.02 -160.24 REMARK 500 GLU A 13 -100.82 -126.27 REMARK 500 CYS A 16 -165.81 -57.91 REMARK 500 ALA A 18 37.64 -90.07 REMARK 500 CYS A 25 -155.45 -102.09 REMARK 500 CYS A 27 -74.14 -57.98 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG A 26 0.32 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD A 103 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 4 SG REMARK 620 2 CYS A 20 SG 110.2 REMARK 620 3 CYS A 5 SG 112.1 114.3 REMARK 620 4 CYS A 16 SG 108.7 112.5 98.5 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD A 104 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 5 SG REMARK 620 2 CYS A 9 SG 113.5 REMARK 620 3 CYS A 25 SG 124.7 110.2 REMARK 620 4 CYS A 22 SG 98.2 103.2 103.3 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD A 105 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 11 SG REMARK 620 2 CYS A 16 SG 102.9 REMARK 620 3 CYS A 25 SG 93.2 117.9 REMARK 620 4 CYS A 27 SG 111.8 114.3 113.9 REMARK 620 5 CYS A 20 SG 157.5 97.1 68.1 68.0 REMARK 620 N 1 2 3 4 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 103 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 104 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 105 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1DMF RELATED DB: PDB DBREF 1DME A 1 28 UNP P55949 MT1_CALSI 2 29 SEQRES 1 A 28 PRO GLY PRO CYS CYS ASN ASP LYS CYS VAL CYS GLN GLU SEQRES 2 A 28 GLY GLY CYS LYS ALA GLY CYS GLN CYS THR SER CYS ARG SEQRES 3 A 28 CYS SER HET CD A 103 1 HET CD A 104 1 HET CD A 105 1 HETNAM CD CADMIUM ION FORMUL 2 CD 3(CD 2+) LINK CD CD A 103 SG CYS A 4 1555 1555 2.55 LINK CD CD A 103 SG CYS A 20 1555 1555 2.54 LINK CD CD A 103 SG CYS A 5 1555 1555 2.51 LINK CD CD A 103 SG CYS A 16 1555 1555 2.50 LINK CD CD A 104 SG CYS A 5 1555 1555 2.59 LINK CD CD A 104 SG CYS A 9 1555 1555 2.57 LINK CD CD A 104 SG CYS A 25 1555 1555 2.60 LINK CD CD A 104 SG CYS A 22 1555 1555 2.52 LINK CD CD A 105 SG CYS A 11 1555 1555 2.52 LINK CD CD A 105 SG CYS A 16 1555 1555 2.55 LINK CD CD A 105 SG CYS A 25 1555 1555 2.60 LINK CD CD A 105 SG CYS A 27 1555 1555 2.56 LINK CD CD A 105 SG CYS A 20 1555 1555 3.03 SITE *** AC1 6 CYS A 4 CYS A 5 CYS A 16 CYS A 20 SITE *** AC1 6 CD A 104 CD A 105 SITE *** AC2 5 CYS A 5 CYS A 9 CYS A 22 CYS A 25 SITE *** AC2 5 CD A 103 SITE *** AC3 6 CYS A 11 CYS A 16 CYS A 20 CYS A 25 SITE *** AC3 6 CYS A 27 CD A 103 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 Single : A 6 ASN : amide:sc= -0.286 K(o=-0.29,f=-0.9) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.311 X(o=-0.31,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 147:sc= -0.0546 (180deg=-0.54) USER MOD Single : A 21 GLN : amide:sc= -2.12! C(o=-2.1!,f=-7.5!) USER MOD Single : A 23 THR OG1 : rot -24:sc= 1.04 USER MOD Single : A 24 SER OG : rot 91:sc= 0.0127 USER MOD Single : A 28 SER OG : rot 180:sc= 0.106 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -13.561 3.196 -2.443 1.00 0.00 N ATOM 2 CA PRO A 1 -13.204 1.792 -2.070 1.00 0.00 C ATOM 3 C PRO A 1 -11.930 1.790 -1.222 1.00 0.00 C ATOM 4 O PRO A 1 -11.237 2.784 -1.124 1.00 0.00 O ATOM 5 CB PRO A 1 -12.969 1.002 -3.357 1.00 0.00 C ATOM 6 CG PRO A 1 -13.190 1.957 -4.523 1.00 0.00 C ATOM 7 CD PRO A 1 -13.600 3.305 -3.934 1.00 0.00 C ATOM 0 H2 PRO A 1 -12.877 3.848 -2.059 1.00 0.00 H new ATOM 0 H3 PRO A 1 -14.467 3.447 -2.047 1.00 0.00 H new ATOM 0 HA PRO A 1 -14.009 1.339 -1.491 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -11.958 0.596 -3.379 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -13.653 0.156 -3.419 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -12.281 2.057 -5.115 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -13.964 1.577 -5.189 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -12.925 4.090 -4.275 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -14.601 3.577 -4.269 1.00 0.00 H new ATOM 17 N GLY A 2 -11.614 0.681 -0.609 1.00 0.00 N ATOM 18 CA GLY A 2 -10.384 0.617 0.230 1.00 0.00 C ATOM 19 C GLY A 2 -9.192 0.206 -0.646 1.00 0.00 C ATOM 20 O GLY A 2 -9.260 -0.784 -1.346 1.00 0.00 O ATOM 0 H GLY A 2 -12.155 -0.183 -0.653 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -10.194 1.586 0.691 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -10.519 -0.100 1.040 1.00 0.00 H new ATOM 24 N PRO A 3 -8.134 0.978 -0.583 1.00 0.00 N ATOM 25 CA PRO A 3 -6.914 0.712 -1.369 1.00 0.00 C ATOM 26 C PRO A 3 -6.109 -0.424 -0.707 1.00 0.00 C ATOM 27 O PRO A 3 -6.667 -1.435 -0.329 1.00 0.00 O ATOM 28 CB PRO A 3 -6.180 2.064 -1.339 1.00 0.00 C ATOM 29 CG PRO A 3 -6.705 2.821 -0.098 1.00 0.00 C ATOM 30 CD PRO A 3 -8.054 2.180 0.271 1.00 0.00 C ATOM 0 HA PRO A 3 -7.093 0.377 -2.391 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -5.102 1.919 -1.277 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -6.374 2.631 -2.250 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.000 2.743 0.730 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -6.827 3.882 -0.315 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.094 1.920 1.329 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.883 2.860 0.078 1.00 0.00 H new ATOM 38 N CYS A 4 -4.816 -0.287 -0.561 1.00 0.00 N ATOM 39 CA CYS A 4 -4.029 -1.383 0.076 1.00 0.00 C ATOM 40 C CYS A 4 -3.538 -0.945 1.458 1.00 0.00 C ATOM 41 O CYS A 4 -3.822 -1.573 2.459 1.00 0.00 O ATOM 42 CB CYS A 4 -2.802 -1.731 -0.779 1.00 0.00 C ATOM 43 SG CYS A 4 -2.119 -0.240 -1.543 1.00 0.00 S ATOM 0 H CYS A 4 -4.276 0.528 -0.852 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.679 -2.254 0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.043 -2.209 -0.159 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.081 -2.448 -1.552 1.00 0.00 H new ATOM 48 N CYS A 5 -2.769 0.107 1.511 1.00 0.00 N ATOM 49 CA CYS A 5 -2.213 0.573 2.805 1.00 0.00 C ATOM 50 C CYS A 5 -3.171 1.522 3.517 1.00 0.00 C ATOM 51 O CYS A 5 -2.821 2.638 3.850 1.00 0.00 O ATOM 52 CB CYS A 5 -0.891 1.283 2.543 1.00 0.00 C ATOM 53 SG CYS A 5 0.284 0.081 1.881 1.00 0.00 S ATOM 0 H CYS A 5 -2.501 0.668 0.702 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.062 -0.292 3.450 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.034 2.101 1.837 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.507 1.720 3.465 1.00 0.00 H new ATOM 58 N ASN A 6 -4.350 1.068 3.817 1.00 0.00 N ATOM 59 CA ASN A 6 -5.292 1.924 4.578 1.00 0.00 C ATOM 60 C ASN A 6 -4.999 1.642 6.047 1.00 0.00 C ATOM 61 O ASN A 6 -5.239 2.447 6.925 1.00 0.00 O ATOM 62 CB ASN A 6 -6.736 1.544 4.246 1.00 0.00 C ATOM 63 CG ASN A 6 -7.692 2.430 5.045 1.00 0.00 C ATOM 64 OD1 ASN A 6 -8.512 1.938 5.794 1.00 0.00 O ATOM 65 ND2 ASN A 6 -7.619 3.726 4.917 1.00 0.00 N ATOM 0 H ASN A 6 -4.702 0.143 3.569 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.170 2.979 4.334 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.919 1.664 3.178 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.911 0.495 4.484 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.251 4.327 5.446 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.930 4.138 4.288 1.00 0.00 H new ATOM 72 N ASP A 7 -4.435 0.489 6.293 1.00 0.00 N ATOM 73 CA ASP A 7 -4.052 0.085 7.664 1.00 0.00 C ATOM 74 C ASP A 7 -3.009 -1.031 7.542 1.00 0.00 C ATOM 75 O ASP A 7 -2.855 -1.847 8.429 1.00 0.00 O ATOM 76 CB ASP A 7 -5.280 -0.433 8.418 1.00 0.00 C ATOM 77 CG ASP A 7 -6.301 0.694 8.572 1.00 0.00 C ATOM 78 OD1 ASP A 7 -6.138 1.495 9.477 1.00 0.00 O ATOM 79 OD2 ASP A 7 -7.231 0.737 7.783 1.00 0.00 O ATOM 0 H ASP A 7 -4.221 -0.204 5.575 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.645 0.934 8.214 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.725 -1.269 7.878 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.986 -0.807 9.399 1.00 0.00 H new ATOM 84 N LYS A 8 -2.299 -1.087 6.433 1.00 0.00 N ATOM 85 CA LYS A 8 -1.287 -2.170 6.259 1.00 0.00 C ATOM 86 C LYS A 8 -0.253 -1.810 5.183 1.00 0.00 C ATOM 87 O LYS A 8 -0.577 -1.678 4.020 1.00 0.00 O ATOM 88 CB LYS A 8 -2.007 -3.478 5.853 1.00 0.00 C ATOM 89 CG LYS A 8 -2.163 -3.591 4.314 1.00 0.00 C ATOM 90 CD LYS A 8 -3.257 -4.611 3.991 1.00 0.00 C ATOM 91 CE LYS A 8 -2.954 -5.930 4.704 1.00 0.00 C ATOM 92 NZ LYS A 8 -4.155 -6.810 4.653 1.00 0.00 N ATOM 0 H LYS A 8 -2.380 -0.435 5.653 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.762 -2.298 7.205 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.445 -4.334 6.226 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.990 -3.513 6.322 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.419 -2.620 3.890 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.219 -3.897 3.863 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.228 -4.230 4.306 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.312 -4.772 2.914 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.107 -6.425 4.230 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.673 -5.740 5.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.949 -7.707 5.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.952 -6.337 5.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.403 -7.002 3.661 1.00 0.00 H new ATOM 106 N CYS A 9 1.003 -1.722 5.531 1.00 0.00 N ATOM 107 CA CYS A 9 2.008 -1.471 4.469 1.00 0.00 C ATOM 108 C CYS A 9 2.347 -2.844 3.907 1.00 0.00 C ATOM 109 O CYS A 9 2.999 -3.648 4.542 1.00 0.00 O ATOM 110 CB CYS A 9 3.269 -0.808 4.998 1.00 0.00 C ATOM 111 SG CYS A 9 4.238 -0.269 3.565 1.00 0.00 S ATOM 0 H CYS A 9 1.366 -1.811 6.480 1.00 0.00 H new ATOM 0 HA CYS A 9 1.604 -0.788 3.722 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.019 0.041 5.634 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.842 -1.505 5.609 1.00 0.00 H new ATOM 116 N VAL A 10 1.856 -3.135 2.749 1.00 0.00 N ATOM 117 CA VAL A 10 2.075 -4.478 2.147 1.00 0.00 C ATOM 118 C VAL A 10 3.001 -4.376 0.955 1.00 0.00 C ATOM 119 O VAL A 10 2.900 -5.140 0.015 1.00 0.00 O ATOM 120 CB VAL A 10 0.733 -5.033 1.693 1.00 0.00 C ATOM 121 CG1 VAL A 10 0.125 -5.875 2.813 1.00 0.00 C ATOM 122 CG2 VAL A 10 -0.228 -3.886 1.350 1.00 0.00 C ATOM 0 H VAL A 10 1.303 -2.495 2.179 1.00 0.00 H new ATOM 0 HA VAL A 10 2.528 -5.136 2.888 1.00 0.00 H new ATOM 0 HB VAL A 10 0.889 -5.648 0.807 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.836 -6.273 2.488 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.796 -6.699 3.054 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.019 -5.254 3.697 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.184 -4.297 1.027 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.380 -3.263 2.231 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.197 -3.282 0.548 1.00 0.00 H new ATOM 132 N CYS A 11 3.899 -3.444 0.963 1.00 0.00 N ATOM 133 CA CYS A 11 4.799 -3.326 -0.187 1.00 0.00 C ATOM 134 C CYS A 11 5.987 -4.246 0.036 1.00 0.00 C ATOM 135 O CYS A 11 6.517 -4.840 -0.880 1.00 0.00 O ATOM 136 CB CYS A 11 5.266 -1.896 -0.269 1.00 0.00 C ATOM 137 SG CYS A 11 5.362 -1.449 -2.008 1.00 0.00 S ATOM 0 H CYS A 11 4.044 -2.767 1.712 1.00 0.00 H new ATOM 0 HA CYS A 11 4.295 -3.604 -1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.575 -1.238 0.257 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.239 -1.784 0.209 1.00 0.00 H new ATOM 142 N GLN A 12 6.405 -4.364 1.262 1.00 0.00 N ATOM 143 CA GLN A 12 7.559 -5.242 1.574 1.00 0.00 C ATOM 144 C GLN A 12 7.340 -6.617 0.967 1.00 0.00 C ATOM 145 O GLN A 12 8.270 -7.367 0.746 1.00 0.00 O ATOM 146 CB GLN A 12 7.723 -5.365 3.090 1.00 0.00 C ATOM 147 CG GLN A 12 8.906 -4.509 3.545 1.00 0.00 C ATOM 148 CD GLN A 12 9.180 -4.765 5.027 1.00 0.00 C ATOM 149 OE1 GLN A 12 10.318 -4.881 5.435 1.00 0.00 O ATOM 150 NE2 GLN A 12 8.177 -4.858 5.856 1.00 0.00 N ATOM 0 H GLN A 12 5.994 -3.887 2.065 1.00 0.00 H new ATOM 0 HA GLN A 12 8.464 -4.805 1.151 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.812 -5.042 3.593 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.887 -6.407 3.366 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.790 -4.748 2.954 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.689 -3.453 3.381 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.221 -4.761 5.513 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.349 -5.028 6.847 1.00 0.00 H new ATOM 159 N GLU A 13 6.123 -6.951 0.691 1.00 0.00 N ATOM 160 CA GLU A 13 5.846 -8.282 0.090 1.00 0.00 C ATOM 161 C GLU A 13 5.032 -8.101 -1.195 1.00 0.00 C ATOM 162 O GLU A 13 5.563 -7.767 -2.235 1.00 0.00 O ATOM 163 CB GLU A 13 5.068 -9.139 1.093 1.00 0.00 C ATOM 164 CG GLU A 13 4.160 -8.240 1.936 1.00 0.00 C ATOM 165 CD GLU A 13 4.952 -7.685 3.122 1.00 0.00 C ATOM 166 OE1 GLU A 13 5.298 -8.465 3.994 1.00 0.00 O ATOM 167 OE2 GLU A 13 5.199 -6.491 3.137 1.00 0.00 O ATOM 0 H GLU A 13 5.304 -6.365 0.853 1.00 0.00 H new ATOM 0 HA GLU A 13 6.784 -8.781 -0.152 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.472 -9.884 0.566 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.760 -9.682 1.737 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.774 -7.422 1.328 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.299 -8.806 2.292 1.00 0.00 H new ATOM 174 N GLY A 14 3.749 -8.315 -1.131 1.00 0.00 N ATOM 175 CA GLY A 14 2.897 -8.153 -2.343 1.00 0.00 C ATOM 176 C GLY A 14 1.446 -7.997 -1.900 1.00 0.00 C ATOM 177 O GLY A 14 0.527 -8.416 -2.575 1.00 0.00 O ATOM 0 H GLY A 14 3.250 -8.597 -0.287 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.214 -7.281 -2.914 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.002 -9.018 -2.998 1.00 0.00 H new ATOM 181 N GLY A 15 1.238 -7.415 -0.754 1.00 0.00 N ATOM 182 CA GLY A 15 -0.150 -7.251 -0.240 1.00 0.00 C ATOM 183 C GLY A 15 -0.742 -5.913 -0.698 1.00 0.00 C ATOM 184 O GLY A 15 -1.920 -5.663 -0.538 1.00 0.00 O ATOM 0 H GLY A 15 1.971 -7.045 -0.149 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.774 -8.071 -0.595 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.148 -7.300 0.849 1.00 0.00 H new ATOM 188 N CYS A 16 0.063 -5.036 -1.237 1.00 0.00 N ATOM 189 CA CYS A 16 -0.446 -3.724 -1.662 1.00 0.00 C ATOM 190 C CYS A 16 -1.576 -3.890 -2.684 1.00 0.00 C ATOM 191 O CYS A 16 -2.124 -4.960 -2.859 1.00 0.00 O ATOM 192 CB CYS A 16 0.708 -2.957 -2.298 1.00 0.00 C ATOM 193 SG CYS A 16 1.561 -1.977 -1.038 1.00 0.00 S ATOM 0 H CYS A 16 1.059 -5.185 -1.397 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.842 -3.185 -0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.406 -3.652 -2.765 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.333 -2.305 -3.087 1.00 0.00 H new ATOM 198 N LYS A 17 -1.924 -2.825 -3.355 1.00 0.00 N ATOM 199 CA LYS A 17 -3.018 -2.889 -4.368 1.00 0.00 C ATOM 200 C LYS A 17 -2.788 -1.814 -5.438 1.00 0.00 C ATOM 201 O LYS A 17 -1.728 -1.226 -5.523 1.00 0.00 O ATOM 202 CB LYS A 17 -4.363 -2.645 -3.679 1.00 0.00 C ATOM 203 CG LYS A 17 -4.878 -3.956 -3.080 1.00 0.00 C ATOM 204 CD LYS A 17 -4.935 -5.028 -4.169 1.00 0.00 C ATOM 205 CE LYS A 17 -6.333 -5.647 -4.204 1.00 0.00 C ATOM 206 NZ LYS A 17 -7.329 -4.604 -4.578 1.00 0.00 N ATOM 0 H LYS A 17 -1.494 -1.907 -3.244 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.023 -3.873 -4.838 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.251 -1.895 -2.896 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.084 -2.253 -4.396 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.224 -4.280 -2.270 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.868 -3.807 -2.650 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.695 -4.590 -5.138 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.189 -5.799 -3.975 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.362 -6.466 -4.922 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.580 -6.068 -3.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.097 -5.039 -5.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.721 -4.173 -3.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.865 -3.871 -5.151 1.00 0.00 H new ATOM 220 N ALA A 18 -3.774 -1.554 -6.259 1.00 0.00 N ATOM 221 CA ALA A 18 -3.611 -0.522 -7.326 1.00 0.00 C ATOM 222 C ALA A 18 -4.042 0.849 -6.794 1.00 0.00 C ATOM 223 O ALA A 18 -4.628 1.644 -7.501 1.00 0.00 O ATOM 224 CB ALA A 18 -4.480 -0.899 -8.528 1.00 0.00 C ATOM 0 H ALA A 18 -4.685 -2.012 -6.236 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.565 -0.475 -7.628 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.365 -0.149 -9.310 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.170 -1.872 -8.910 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.525 -0.946 -8.221 1.00 0.00 H new ATOM 230 N GLY A 19 -3.750 1.132 -5.555 1.00 0.00 N ATOM 231 CA GLY A 19 -4.132 2.449 -4.970 1.00 0.00 C ATOM 232 C GLY A 19 -3.273 2.694 -3.733 1.00 0.00 C ATOM 233 O GLY A 19 -3.766 2.792 -2.628 1.00 0.00 O ATOM 0 H GLY A 19 -3.260 0.504 -4.918 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.983 3.245 -5.699 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.189 2.454 -4.705 1.00 0.00 H new ATOM 237 N CYS A 20 -1.985 2.758 -3.909 1.00 0.00 N ATOM 238 CA CYS A 20 -1.081 2.957 -2.748 1.00 0.00 C ATOM 239 C CYS A 20 -1.079 4.414 -2.284 1.00 0.00 C ATOM 240 O CYS A 20 -0.303 5.223 -2.755 1.00 0.00 O ATOM 241 CB CYS A 20 0.333 2.560 -3.157 1.00 0.00 C ATOM 242 SG CYS A 20 1.299 2.157 -1.680 1.00 0.00 S ATOM 0 H CYS A 20 -1.518 2.680 -4.813 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.435 2.340 -1.922 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.301 1.702 -3.829 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.807 3.375 -3.703 1.00 0.00 H new ATOM 247 N GLN A 21 -1.906 4.747 -1.331 1.00 0.00 N ATOM 248 CA GLN A 21 -1.913 6.124 -0.804 1.00 0.00 C ATOM 249 C GLN A 21 -0.744 6.210 0.182 1.00 0.00 C ATOM 250 O GLN A 21 -0.088 7.224 0.318 1.00 0.00 O ATOM 251 CB GLN A 21 -3.256 6.360 -0.101 1.00 0.00 C ATOM 252 CG GLN A 21 -3.081 7.316 1.070 1.00 0.00 C ATOM 253 CD GLN A 21 -2.988 6.520 2.373 1.00 0.00 C ATOM 254 OE1 GLN A 21 -2.468 5.423 2.391 1.00 0.00 O ATOM 255 NE2 GLN A 21 -3.474 7.031 3.471 1.00 0.00 N ATOM 0 H GLN A 21 -2.578 4.114 -0.898 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.801 6.880 -1.581 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.977 6.770 -0.808 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.660 5.412 0.253 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -2.180 7.914 0.933 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.921 8.010 1.115 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -3.911 7.953 3.455 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -3.417 6.509 4.345 1.00 0.00 H new ATOM 264 N CYS A 22 -0.479 5.117 0.843 1.00 0.00 N ATOM 265 CA CYS A 22 0.647 5.043 1.808 1.00 0.00 C ATOM 266 C CYS A 22 1.954 5.360 1.070 1.00 0.00 C ATOM 267 O CYS A 22 2.328 4.674 0.140 1.00 0.00 O ATOM 268 CB CYS A 22 0.685 3.603 2.337 1.00 0.00 C ATOM 269 SG CYS A 22 2.313 3.175 2.977 1.00 0.00 S ATOM 0 H CYS A 22 -1.011 4.252 0.750 1.00 0.00 H new ATOM 0 HA CYS A 22 0.524 5.753 2.626 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.059 3.484 3.125 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.415 2.914 1.537 1.00 0.00 H new ATOM 274 N THR A 23 2.659 6.378 1.478 1.00 0.00 N ATOM 275 CA THR A 23 3.944 6.704 0.794 1.00 0.00 C ATOM 276 C THR A 23 5.097 6.042 1.555 1.00 0.00 C ATOM 277 O THR A 23 6.256 6.281 1.283 1.00 0.00 O ATOM 278 CB THR A 23 4.146 8.221 0.776 1.00 0.00 C ATOM 279 OG1 THR A 23 5.403 8.520 0.186 1.00 0.00 O ATOM 280 CG2 THR A 23 4.111 8.761 2.206 1.00 0.00 C ATOM 0 H THR A 23 2.405 6.995 2.249 1.00 0.00 H new ATOM 0 HA THR A 23 3.919 6.334 -0.231 1.00 0.00 H new ATOM 0 HB THR A 23 3.350 8.687 0.196 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.998 7.746 0.274 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.255 9.841 2.191 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.147 8.530 2.659 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.906 8.297 2.790 1.00 0.00 H new ATOM 288 N SER A 24 4.776 5.220 2.517 1.00 0.00 N ATOM 289 CA SER A 24 5.828 4.542 3.323 1.00 0.00 C ATOM 290 C SER A 24 6.573 3.497 2.484 1.00 0.00 C ATOM 291 O SER A 24 7.667 3.098 2.830 1.00 0.00 O ATOM 292 CB SER A 24 5.181 3.853 4.525 1.00 0.00 C ATOM 293 OG SER A 24 4.382 4.793 5.230 1.00 0.00 O ATOM 0 H SER A 24 3.818 4.988 2.781 1.00 0.00 H new ATOM 0 HA SER A 24 6.543 5.293 3.659 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.569 3.015 4.192 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.949 3.446 5.182 1.00 0.00 H new ATOM 0 HG SER A 24 3.466 4.770 4.882 1.00 0.00 H new ATOM 299 N CYS A 25 6.025 3.058 1.378 1.00 0.00 N ATOM 300 CA CYS A 25 6.733 2.089 0.563 1.00 0.00 C ATOM 301 C CYS A 25 7.335 2.848 -0.612 1.00 0.00 C ATOM 302 O CYS A 25 7.560 4.042 -0.574 1.00 0.00 O ATOM 303 CB CYS A 25 5.764 0.975 0.091 1.00 0.00 C ATOM 304 SG CYS A 25 4.070 1.564 -0.251 1.00 0.00 S ATOM 0 H CYS A 25 5.113 3.345 1.023 1.00 0.00 H new ATOM 0 HA CYS A 25 7.523 1.596 1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.167 0.515 -0.811 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.721 0.197 0.854 1.00 0.00 H new ATOM 309 N ARG A 26 7.554 2.151 -1.637 1.00 0.00 N ATOM 310 CA ARG A 26 8.109 2.716 -2.899 1.00 0.00 C ATOM 311 C ARG A 26 7.256 2.114 -3.993 1.00 0.00 C ATOM 312 O ARG A 26 7.720 1.444 -4.894 1.00 0.00 O ATOM 313 CB ARG A 26 9.570 2.292 -3.072 1.00 0.00 C ATOM 314 CG ARG A 26 10.361 3.436 -3.709 1.00 0.00 C ATOM 315 CD ARG A 26 10.432 3.226 -5.222 1.00 0.00 C ATOM 316 NE ARG A 26 9.918 4.442 -5.914 1.00 0.00 N ATOM 317 CZ ARG A 26 10.717 5.449 -6.141 1.00 0.00 C ATOM 318 NH1 ARG A 26 10.949 6.324 -5.200 1.00 0.00 N ATOM 319 NH2 ARG A 26 11.284 5.583 -7.310 1.00 0.00 N ATOM 0 H ARG A 26 7.369 1.149 -1.682 1.00 0.00 H new ATOM 0 HA ARG A 26 8.091 3.806 -2.910 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.001 2.032 -2.105 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.630 1.402 -3.698 1.00 0.00 H new ATOM 0 HG2 ARG A 26 9.884 4.390 -3.486 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.366 3.475 -3.289 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.460 3.029 -5.525 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.843 2.355 -5.508 1.00 0.00 H new ATOM 0 HE ARG A 26 8.943 4.487 -6.210 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.506 6.221 -4.287 1.00 0.00 H new ATOM 0 HH12 ARG A 26 11.573 7.111 -5.378 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.103 4.901 -8.046 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.908 6.370 -7.487 1.00 0.00 H new ATOM 333 N CYS A 27 5.984 2.283 -3.831 1.00 0.00 N ATOM 334 CA CYS A 27 5.000 1.669 -4.742 1.00 0.00 C ATOM 335 C CYS A 27 5.275 2.138 -6.164 1.00 0.00 C ATOM 336 O CYS A 27 5.782 1.407 -6.992 1.00 0.00 O ATOM 337 CB CYS A 27 3.627 2.160 -4.319 1.00 0.00 C ATOM 338 SG CYS A 27 2.531 0.741 -4.214 1.00 0.00 S ATOM 0 H CYS A 27 5.574 2.839 -3.081 1.00 0.00 H new ATOM 0 HA CYS A 27 5.059 0.581 -4.703 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.685 2.668 -3.356 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.244 2.884 -5.038 1.00 0.00 H new ATOM 343 N SER A 28 4.937 3.363 -6.445 1.00 0.00 N ATOM 344 CA SER A 28 5.169 3.908 -7.813 1.00 0.00 C ATOM 345 C SER A 28 6.585 4.483 -7.901 1.00 0.00 C ATOM 346 O SER A 28 7.414 3.865 -8.548 1.00 0.00 O ATOM 347 CB SER A 28 4.152 5.013 -8.107 1.00 0.00 C ATOM 348 OG SER A 28 3.403 5.289 -6.931 1.00 0.00 O ATOM 349 OXT SER A 28 6.814 5.531 -7.322 1.00 0.00 O ATOM 0 H SER A 28 4.509 4.014 -5.786 1.00 0.00 H new ATOM 0 HA SER A 28 5.054 3.107 -8.544 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.664 5.914 -8.445 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.485 4.704 -8.912 1.00 0.00 H new ATOM 0 HG SER A 28 2.752 5.998 -7.117 1.00 0.00 H new TER 355 SER A 28 HETATM 356 CD CD A 103 0.234 0.100 -0.628 1.00 0.00 CD HETATM 357 CD CD A 104 2.723 0.944 1.880 1.00 0.00 CD HETATM 358 CD CD A 105 3.171 -0.215 -1.924 1.00 0.00 CD CONECT 43 356 CONECT 53 356 357 CONECT 111 357 CONECT 137 358 CONECT 193 356 358 CONECT 242 356 358 CONECT 269 357 CONECT 304 357 358 CONECT 338 358 CONECT 356 43 53 193 242 CONECT 357 53 111 269 304 CONECT 358 137 193 242 304 CONECT 358 338 END