USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 237 hydrogens (0 hets) HEADER METALLOTHIONEIN 08-JUL-97 1AOO TITLE AG-SUBSTITUTED METALLOTHIONEIN FROM SACCHAROMYCES TITLE 2 CEREVISIAE, NMR, MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: AG-METALLOTHIONEIN; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: AG-MT; COMPND 5 OTHER_DETAILS: AG(I) SUBSTITUTED SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE; SOURCE 3 ORGANISM_COMMON: BAKER'S YEAST; SOURCE 4 ORGANISM_TAXID: 4932; SOURCE 5 STRAIN: 301N KEYWDS METALLOTHIONEIN, COPPER DETOXIFICATION, METAL-THIOLATE KEYWDS 2 CLUSTER EXPDTA SOLUTION NMR AUTHOR C.W.PETERSON,S.S.NARULA,I.M.ARMITAGE REVDAT 2 24-FEB-09 1AOO 1 VERSN REVDAT 1 24-DEC-97 1AOO 0 JRNL AUTH C.W.PETERSON,S.S.NARULA,I.M.ARMITAGE JRNL TITL 3D SOLUTION STRUCTURE OF COPPER AND JRNL TITL 2 SILVER-SUBSTITUTED YEAST METALLOTHIONEINS. JRNL REF FEBS LETT. V. 379 85 1996 JRNL REFN ISSN 0014-5793 JRNL PMID 8566237 JRNL DOI 10.1016/0014-5793(95)01492-6 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN REMARK 3 THE JRNL CITATION ABOVE. REMARK 4 REMARK 4 1AOO 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) : 283 REMARK 210 PH : 6.5 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : COSY, AG-FILTERED COSY, RELAY REMARK 210 -COSY, TOCSY, NOESY, 1H-109AG REMARK 210 HMQC REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : AM-500 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR REMARK 210 METHOD USED : DISTANCE GEOMETRY REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 30 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION 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: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 O PRO A 27 N GLY A 29 2.13 REMARK 500 REMARK 500 REMARK: NULL 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 LYS A 15 -27.84 -39.90 REMARK 500 ASN A 16 -73.78 -110.99 REMARK 500 ASN A 17 101.80 -49.68 REMARK 500 GLN A 21 31.38 -83.16 REMARK 500 LYS A 22 8.36 -150.20 REMARK 500 SER A 23 41.86 -160.29 REMARK 500 PRO A 27 96.82 -68.13 REMARK 500 THR A 28 70.50 -26.21 REMARK 500 ASP A 34 30.15 -91.99 REMARK 500 PRO A 37 36.72 -85.83 REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE AG A 41 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE AG A 42 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE AG A 43 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE AG A 44 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE AG A 45 REMARK 800 SITE_IDENTIFIER: AC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE AG A 46 REMARK 800 SITE_IDENTIFIER: AC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE AG A 47 DBREF 1AOO A 1 40 UNP P07215 MTCU_YEAST 9 48 SEQRES 1 A 40 GLN ASN GLU GLY HIS GLU CYS GLN CYS GLN CYS GLY SER SEQRES 2 A 40 CYS LYS ASN ASN GLU GLN CYS GLN LYS SER CYS SER CYS SEQRES 3 A 40 PRO THR GLY CYS ASN SER ASP ASP LYS CYS PRO CYS GLY SEQRES 4 A 40 ASN HET AG A 41 1 HET AG A 42 1 HET AG A 43 1 HET AG A 44 1 HET AG A 45 1 HET AG A 46 1 HET AG A 47 1 HETNAM AG SILVER ION FORMUL 2 AG 7(AG 1+) LINK AG AG A 45 SG CYS A 11 1555 1555 2.51 LINK AG AG A 43 SG CYS A 7 1555 1555 2.52 LINK AG AG A 44 SG CYS A 24 1555 1555 2.72 LINK AG AG A 44 SG CYS A 38 1555 1555 2.52 LINK AG AG A 42 SG CYS A 11 1555 1555 2.67 LINK AG AG A 42 SG CYS A 36 1555 1555 2.54 LINK AG AG A 46 SG CYS A 26 1555 1555 2.47 LINK AG AG A 46 SG CYS A 30 1555 1555 2.51 LINK AG AG A 47 SG CYS A 14 1555 1555 2.49 LINK AG AG A 41 SG CYS A 7 1555 1555 2.61 LINK AG AG A 41 SG CYS A 24 1555 1555 2.50 LINK O CYS A 20 AG AG A 43 1555 1555 2.43 SITE *** AC1 6 CYS A 7 CYS A 9 CYS A 24 AG A 43 SITE *** AC1 6 AG A 44 AG A 47 SITE *** AC2 7 CYS A 9 CYS A 11 CYS A 14 CYS A 36 SITE *** AC2 7 AG A 45 AG A 46 AG A 47 SITE *** AC3 6 CYS A 7 CYS A 14 CYS A 20 GLN A 21 SITE *** AC3 6 AG A 41 AG A 47 SITE *** AC4 6 CYS A 24 CYS A 26 CYS A 38 AG A 41 SITE *** AC4 6 AG A 46 AG A 47 SITE *** AC5 6 CYS A 9 CYS A 11 CYS A 30 CYS A 36 SITE *** AC5 6 AG A 42 AG A 46 SITE *** AC6 7 CYS A 9 CYS A 26 CYS A 30 CYS A 36 SITE *** AC6 7 AG A 42 AG A 44 AG A 45 SITE *** AC7 7 CYS A 9 CYS A 14 CYS A 38 AG A 41 SITE *** AC7 7 AG A 42 AG A 43 AG A 44 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 : A 21 GLN H : A 20 CYS C : A 43 AGAG :(metal ligand) USER MOD Set 1.1: A 10 GLN : amide:sc= -0.438 K(o=-0.77,f=-2.6!) USER MOD Set 1.2: A 31 ASN : amide:sc= -0.327 K(o=-0.77,f=-0.1) USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 1 GLN N :NH3+ 144:sc= -0.306 (180deg=-1.83!) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HE2:sc= -11.4! C(o=-11!,f=-15!) USER MOD Single : A 8 GLN : amide:sc= -0.474 X(o=-0.47,f=-0.85) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.337 K(o=-0.34,f=-3.1!) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= -4.57! C(o=-4.6!,f=-4.6!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 15:sc= 1.29 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -1.44 K(o=-1.4,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -3.253 11.387 -6.308 1.00 3.59 N ATOM 2 CA GLN A 1 -2.142 10.394 -6.249 1.00 3.09 C ATOM 3 C GLN A 1 -1.254 10.668 -5.034 1.00 1.98 C ATOM 4 O GLN A 1 -0.116 11.071 -5.163 1.00 2.33 O ATOM 5 CB GLN A 1 -1.356 10.601 -7.542 1.00 3.78 C ATOM 6 CG GLN A 1 -0.862 12.047 -7.612 1.00 4.53 C ATOM 7 CD GLN A 1 -1.257 12.655 -8.959 1.00 5.49 C ATOM 8 OE1 GLN A 1 -1.089 12.036 -9.991 1.00 5.77 O ATOM 9 NE2 GLN A 1 -1.780 13.851 -8.992 1.00 6.28 N ATOM 0 H1 GLN A 1 -3.456 11.622 -7.301 1.00 3.59 H new ATOM 0 H2 GLN A 1 -4.104 10.983 -5.867 1.00 3.59 H new ATOM 0 H3 GLN A 1 -2.975 12.250 -5.798 1.00 3.59 H new ATOM 0 HA GLN A 1 -2.507 9.371 -6.153 1.00 3.09 H new ATOM 0 HB2 GLN A 1 -0.510 9.914 -7.580 1.00 3.78 H new ATOM 0 HB3 GLN A 1 -1.986 10.379 -8.403 1.00 3.78 H new ATOM 0 HG2 GLN A 1 -1.292 12.630 -6.798 1.00 4.53 H new ATOM 0 HG3 GLN A 1 0.221 12.079 -7.490 1.00 4.53 H new ATOM 0 HE21 GLN A 1 -1.921 14.370 -8.125 1.00 6.28 H new ATOM 0 HE22 GLN A 1 -2.048 14.266 -9.884 1.00 6.28 H new ATOM 20 N ASN A 2 -1.766 10.454 -3.853 1.00 1.15 N ATOM 21 CA ASN A 2 -0.948 10.706 -2.633 1.00 0.60 C ATOM 22 C ASN A 2 -0.178 9.446 -2.236 1.00 0.50 C ATOM 23 O ASN A 2 -0.595 8.696 -1.376 1.00 0.61 O ATOM 24 CB ASN A 2 -1.953 11.072 -1.545 1.00 1.51 C ATOM 25 CG ASN A 2 -2.768 12.290 -1.985 1.00 2.22 C ATOM 26 OD1 ASN A 2 -3.949 12.182 -2.247 1.00 2.67 O ATOM 27 ND2 ASN A 2 -2.183 13.454 -2.075 1.00 2.98 N ATOM 0 H ASN A 2 -2.713 10.116 -3.680 1.00 1.15 H new ATOM 0 HA ASN A 2 -0.212 11.494 -2.794 1.00 0.60 H new ATOM 0 HB2 ASN A 2 -2.616 10.229 -1.351 1.00 1.51 H new ATOM 0 HB3 ASN A 2 -1.432 11.289 -0.613 1.00 1.51 H new ATOM 0 HD21 ASN A 2 -2.718 14.273 -2.365 1.00 2.98 H new ATOM 0 HD22 ASN A 2 -1.191 13.545 -1.855 1.00 2.98 H new ATOM 34 N GLU A 3 0.946 9.214 -2.851 1.00 0.46 N ATOM 35 CA GLU A 3 1.753 8.006 -2.506 1.00 0.44 C ATOM 36 C GLU A 3 3.171 8.419 -2.152 1.00 0.47 C ATOM 37 O GLU A 3 4.125 7.696 -2.359 1.00 0.53 O ATOM 38 CB GLU A 3 1.748 7.138 -3.764 1.00 0.54 C ATOM 39 CG GLU A 3 2.531 7.851 -4.869 1.00 0.68 C ATOM 40 CD GLU A 3 2.398 7.071 -6.178 1.00 0.91 C ATOM 41 OE1 GLU A 3 1.594 6.154 -6.221 1.00 1.74 O ATOM 42 OE2 GLU A 3 3.102 7.404 -7.116 1.00 1.45 O ATOM 0 H GLU A 3 1.344 9.808 -3.579 1.00 0.46 H new ATOM 0 HA GLU A 3 1.346 7.470 -1.649 1.00 0.44 H new ATOM 0 HB2 GLU A 3 2.196 6.167 -3.552 1.00 0.54 H new ATOM 0 HB3 GLU A 3 0.724 6.953 -4.089 1.00 0.54 H new ATOM 0 HG2 GLU A 3 2.154 8.866 -4.999 1.00 0.68 H new ATOM 0 HG3 GLU A 3 3.581 7.934 -4.589 1.00 0.68 H new ATOM 49 N GLY A 4 3.291 9.562 -1.578 1.00 0.48 N ATOM 50 CA GLY A 4 4.626 10.051 -1.140 1.00 0.54 C ATOM 51 C GLY A 4 4.722 9.709 0.334 1.00 0.49 C ATOM 52 O GLY A 4 4.872 10.564 1.184 1.00 0.54 O ATOM 0 H GLY A 4 2.516 10.197 -1.386 1.00 0.48 H new ATOM 0 HA2 GLY A 4 5.424 9.571 -1.706 1.00 0.54 H new ATOM 0 HA3 GLY A 4 4.722 11.125 -1.300 1.00 0.54 H new ATOM 56 N HIS A 5 4.559 8.455 0.642 1.00 0.43 N ATOM 57 CA HIS A 5 4.555 8.039 2.066 1.00 0.40 C ATOM 58 C HIS A 5 5.254 6.698 2.275 1.00 0.35 C ATOM 59 O HIS A 5 5.814 6.116 1.367 1.00 0.34 O ATOM 60 CB HIS A 5 3.056 7.887 2.366 1.00 0.38 C ATOM 61 CG HIS A 5 2.442 6.778 1.512 1.00 0.34 C ATOM 62 ND1 HIS A 5 3.187 5.954 0.673 1.00 0.33 N ATOM 63 CD2 HIS A 5 1.148 6.311 1.400 1.00 0.36 C ATOM 64 CE1 HIS A 5 2.347 5.056 0.136 1.00 0.34 C ATOM 65 NE2 HIS A 5 1.101 5.230 0.544 1.00 0.36 N ATOM 0 H HIS A 5 4.428 7.701 -0.032 1.00 0.43 H new ATOM 0 HA HIS A 5 5.080 8.749 2.705 1.00 0.40 H new ATOM 0 HB2 HIS A 5 2.913 7.660 3.423 1.00 0.38 H new ATOM 0 HB3 HIS A 5 2.544 8.829 2.170 1.00 0.38 H new ATOM 0 HD1 HIS A 5 4.190 6.021 0.498 1.00 0.33 H new ATOM 0 HD2 HIS A 5 0.294 6.732 1.910 1.00 0.36 H new ATOM 0 HE1 HIS A 5 2.653 4.280 -0.550 1.00 0.34 H new ATOM 73 N GLU A 6 5.175 6.177 3.461 1.00 0.37 N ATOM 74 CA GLU A 6 5.755 4.839 3.709 1.00 0.37 C ATOM 75 C GLU A 6 4.635 3.838 3.463 1.00 0.36 C ATOM 76 O GLU A 6 3.534 4.013 3.945 1.00 0.40 O ATOM 77 CB GLU A 6 6.193 4.821 5.166 1.00 0.45 C ATOM 78 CG GLU A 6 7.459 5.665 5.326 1.00 1.30 C ATOM 79 CD GLU A 6 7.082 7.075 5.786 1.00 1.22 C ATOM 80 OE1 GLU A 6 6.853 7.249 6.972 1.00 1.66 O ATOM 81 OE2 GLU A 6 7.028 7.957 4.945 1.00 1.66 O ATOM 0 H GLU A 6 4.734 6.620 4.267 1.00 0.37 H new ATOM 0 HA GLU A 6 6.607 4.601 3.072 1.00 0.37 H new ATOM 0 HB2 GLU A 6 5.399 5.213 5.801 1.00 0.45 H new ATOM 0 HB3 GLU A 6 6.382 3.797 5.488 1.00 0.45 H new ATOM 0 HG2 GLU A 6 8.128 5.202 6.051 1.00 1.30 H new ATOM 0 HG3 GLU A 6 7.998 5.712 4.380 1.00 1.30 H new ATOM 88 N CYS A 7 4.873 2.814 2.713 1.00 0.34 N ATOM 89 CA CYS A 7 3.769 1.850 2.451 1.00 0.35 C ATOM 90 C CYS A 7 3.066 1.512 3.765 1.00 0.42 C ATOM 91 O CYS A 7 3.642 0.920 4.656 1.00 0.52 O ATOM 92 CB CYS A 7 4.428 0.623 1.838 1.00 0.39 C ATOM 93 SG CYS A 7 3.136 -0.473 1.205 1.00 0.44 S ATOM 0 H CYS A 7 5.767 2.597 2.272 1.00 0.34 H new ATOM 0 HA CYS A 7 3.011 2.253 1.779 1.00 0.35 H new ATOM 0 HB2 CYS A 7 5.101 0.918 1.033 1.00 0.39 H new ATOM 0 HB3 CYS A 7 5.031 0.105 2.584 1.00 0.39 H new ATOM 98 N GLN A 8 1.826 1.907 3.902 1.00 0.43 N ATOM 99 CA GLN A 8 1.100 1.629 5.174 1.00 0.56 C ATOM 100 C GLN A 8 0.088 0.501 4.989 1.00 0.57 C ATOM 101 O GLN A 8 -0.926 0.454 5.657 1.00 0.66 O ATOM 102 CB GLN A 8 0.384 2.937 5.518 1.00 0.75 C ATOM 103 CG GLN A 8 1.299 3.812 6.378 1.00 1.23 C ATOM 104 CD GLN A 8 1.748 3.030 7.614 1.00 1.29 C ATOM 105 OE1 GLN A 8 0.974 2.302 8.202 1.00 1.98 O ATOM 106 NE2 GLN A 8 2.977 3.154 8.037 1.00 1.41 N ATOM 0 H GLN A 8 1.289 2.406 3.193 1.00 0.43 H new ATOM 0 HA GLN A 8 1.779 1.310 5.965 1.00 0.56 H new ATOM 0 HB2 GLN A 8 0.112 3.466 4.604 1.00 0.75 H new ATOM 0 HB3 GLN A 8 -0.542 2.727 6.052 1.00 0.75 H new ATOM 0 HG2 GLN A 8 2.168 4.126 5.799 1.00 1.23 H new ATOM 0 HG3 GLN A 8 0.773 4.718 6.680 1.00 1.23 H new ATOM 0 HE21 GLN A 8 3.627 3.765 7.543 1.00 1.41 H new ATOM 0 HE22 GLN A 8 3.287 2.639 8.861 1.00 1.41 H new ATOM 115 N CYS A 9 0.348 -0.413 4.097 1.00 0.52 N ATOM 116 CA CYS A 9 -0.606 -1.529 3.895 1.00 0.62 C ATOM 117 C CYS A 9 -0.435 -2.563 5.012 1.00 0.66 C ATOM 118 O CYS A 9 0.650 -3.056 5.250 1.00 0.87 O ATOM 119 CB CYS A 9 -0.201 -2.111 2.548 1.00 0.62 C ATOM 120 SG CYS A 9 -0.929 -1.126 1.220 1.00 0.69 S ATOM 0 H CYS A 9 1.177 -0.433 3.503 1.00 0.52 H new ATOM 0 HA CYS A 9 -1.650 -1.218 3.915 1.00 0.62 H new ATOM 0 HB2 CYS A 9 0.885 -2.119 2.455 1.00 0.62 H new ATOM 0 HB3 CYS A 9 -0.535 -3.146 2.472 1.00 0.62 H new ATOM 125 N GLN A 10 -1.493 -2.902 5.696 1.00 0.69 N ATOM 126 CA GLN A 10 -1.375 -3.908 6.791 1.00 0.82 C ATOM 127 C GLN A 10 -1.586 -5.305 6.213 1.00 0.82 C ATOM 128 O GLN A 10 -1.855 -6.256 6.920 1.00 0.92 O ATOM 129 CB GLN A 10 -2.489 -3.560 7.782 1.00 0.95 C ATOM 130 CG GLN A 10 -1.919 -2.692 8.907 1.00 1.33 C ATOM 131 CD GLN A 10 -2.766 -2.866 10.170 1.00 1.36 C ATOM 132 OE1 GLN A 10 -3.802 -3.501 10.139 1.00 1.90 O ATOM 133 NE2 GLN A 10 -2.366 -2.324 11.287 1.00 1.54 N ATOM 0 H GLN A 10 -2.430 -2.528 5.546 1.00 0.69 H new ATOM 0 HA GLN A 10 -0.397 -3.894 7.273 1.00 0.82 H new ATOM 0 HB2 GLN A 10 -3.293 -3.030 7.271 1.00 0.95 H new ATOM 0 HB3 GLN A 10 -2.921 -4.472 8.195 1.00 0.95 H new ATOM 0 HG2 GLN A 10 -0.885 -2.973 9.109 1.00 1.33 H new ATOM 0 HG3 GLN A 10 -1.911 -1.645 8.604 1.00 1.33 H new ATOM 0 HE21 GLN A 10 -1.497 -1.791 11.313 1.00 1.54 H new ATOM 0 HE22 GLN A 10 -2.923 -2.433 12.135 1.00 1.54 H new ATOM 142 N CYS A 11 -1.469 -5.423 4.920 1.00 0.75 N ATOM 143 CA CYS A 11 -1.656 -6.718 4.251 1.00 0.78 C ATOM 144 C CYS A 11 -0.393 -7.566 4.368 1.00 0.83 C ATOM 145 O CYS A 11 0.472 -7.319 5.184 1.00 0.97 O ATOM 146 CB CYS A 11 -1.882 -6.334 2.790 1.00 0.71 C ATOM 147 SG CYS A 11 -3.013 -4.921 2.657 1.00 0.70 S ATOM 0 H CYS A 11 -1.246 -4.650 4.293 1.00 0.75 H new ATOM 0 HA CYS A 11 -2.471 -7.301 4.680 1.00 0.78 H new ATOM 0 HB2 CYS A 11 -0.928 -6.086 2.324 1.00 0.71 H new ATOM 0 HB3 CYS A 11 -2.292 -7.185 2.246 1.00 0.71 H new ATOM 152 N GLY A 12 -0.285 -8.550 3.532 1.00 0.86 N ATOM 153 CA GLY A 12 0.917 -9.423 3.539 1.00 0.90 C ATOM 154 C GLY A 12 1.701 -9.172 2.252 1.00 0.82 C ATOM 155 O GLY A 12 2.861 -9.512 2.139 1.00 0.88 O ATOM 0 H GLY A 12 -0.987 -8.792 2.833 1.00 0.86 H new ATOM 0 HA2 GLY A 12 1.537 -9.208 4.409 1.00 0.90 H new ATOM 0 HA3 GLY A 12 0.625 -10.471 3.607 1.00 0.90 H new ATOM 159 N SER A 13 1.067 -8.567 1.281 1.00 0.76 N ATOM 160 CA SER A 13 1.761 -8.276 -0.004 1.00 0.79 C ATOM 161 C SER A 13 2.633 -7.029 0.151 1.00 0.74 C ATOM 162 O SER A 13 3.727 -6.959 -0.371 1.00 0.76 O ATOM 163 CB SER A 13 0.641 -8.030 -1.013 1.00 0.92 C ATOM 164 OG SER A 13 1.128 -7.207 -2.064 1.00 1.35 O ATOM 0 H SER A 13 0.095 -8.262 1.325 1.00 0.76 H new ATOM 0 HA SER A 13 2.416 -9.088 -0.320 1.00 0.79 H new ATOM 0 HB2 SER A 13 0.283 -8.978 -1.414 1.00 0.92 H new ATOM 0 HB3 SER A 13 -0.207 -7.551 -0.523 1.00 0.92 H new ATOM 0 HG SER A 13 0.412 -7.049 -2.714 1.00 1.35 H new ATOM 170 N CYS A 14 2.162 -6.043 0.867 1.00 0.74 N ATOM 171 CA CYS A 14 2.950 -4.820 1.057 1.00 0.79 C ATOM 172 C CYS A 14 3.835 -4.979 2.287 1.00 0.76 C ATOM 173 O CYS A 14 5.044 -4.903 2.210 1.00 0.79 O ATOM 174 CB CYS A 14 1.886 -3.753 1.269 1.00 0.90 C ATOM 175 SG CYS A 14 0.723 -3.815 -0.120 1.00 1.09 S ATOM 0 H CYS A 14 1.252 -6.046 1.328 1.00 0.74 H new ATOM 0 HA CYS A 14 3.615 -4.580 0.228 1.00 0.79 H new ATOM 0 HB2 CYS A 14 1.362 -3.923 2.210 1.00 0.90 H new ATOM 0 HB3 CYS A 14 2.346 -2.767 1.334 1.00 0.90 H new ATOM 180 N LYS A 15 3.234 -5.220 3.413 1.00 0.79 N ATOM 181 CA LYS A 15 4.025 -5.414 4.661 1.00 0.88 C ATOM 182 C LYS A 15 5.290 -6.240 4.360 1.00 0.82 C ATOM 183 O LYS A 15 6.297 -6.116 5.029 1.00 0.93 O ATOM 184 CB LYS A 15 3.067 -6.157 5.613 1.00 0.92 C ATOM 185 CG LYS A 15 3.305 -7.672 5.562 1.00 1.40 C ATOM 186 CD LYS A 15 2.479 -8.353 6.656 1.00 1.55 C ATOM 187 CE LYS A 15 3.417 -8.931 7.720 1.00 1.92 C ATOM 188 NZ LYS A 15 2.572 -9.077 8.937 1.00 2.42 N ATOM 0 H LYS A 15 2.223 -5.292 3.527 1.00 0.79 H new ATOM 0 HA LYS A 15 4.374 -4.479 5.098 1.00 0.88 H new ATOM 0 HB2 LYS A 15 3.210 -5.797 6.632 1.00 0.92 H new ATOM 0 HB3 LYS A 15 2.035 -5.938 5.339 1.00 0.92 H new ATOM 0 HG2 LYS A 15 3.025 -8.063 4.584 1.00 1.40 H new ATOM 0 HG3 LYS A 15 4.364 -7.890 5.701 1.00 1.40 H new ATOM 0 HD2 LYS A 15 1.795 -7.636 7.110 1.00 1.55 H new ATOM 0 HD3 LYS A 15 1.868 -9.146 6.225 1.00 1.55 H new ATOM 0 HE2 LYS A 15 3.827 -9.891 7.406 1.00 1.92 H new ATOM 0 HE3 LYS A 15 4.263 -8.268 7.903 1.00 1.92 H new ATOM 0 HZ1 LYS A 15 3.144 -9.468 9.712 1.00 2.42 H new ATOM 0 HZ2 LYS A 15 2.201 -8.146 9.216 1.00 2.42 H new ATOM 0 HZ3 LYS A 15 1.779 -9.719 8.734 1.00 2.42 H new ATOM 202 N ASN A 16 5.239 -7.079 3.356 1.00 0.69 N ATOM 203 CA ASN A 16 6.431 -7.910 3.010 1.00 0.67 C ATOM 204 C ASN A 16 7.028 -7.458 1.670 1.00 0.56 C ATOM 205 O ASN A 16 8.069 -6.832 1.626 1.00 0.86 O ATOM 206 CB ASN A 16 5.897 -9.339 2.902 1.00 0.69 C ATOM 207 CG ASN A 16 6.797 -10.284 3.701 1.00 1.34 C ATOM 208 OD1 ASN A 16 7.897 -10.590 3.286 1.00 2.31 O ATOM 209 ND2 ASN A 16 6.371 -10.763 4.838 1.00 1.62 N ATOM 0 H ASN A 16 4.423 -7.224 2.761 1.00 0.69 H new ATOM 0 HA ASN A 16 7.223 -7.823 3.754 1.00 0.67 H new ATOM 0 HB2 ASN A 16 4.876 -9.386 3.280 1.00 0.69 H new ATOM 0 HB3 ASN A 16 5.864 -9.648 1.857 1.00 0.69 H new ATOM 0 HD21 ASN A 16 6.962 -11.395 5.379 1.00 1.62 H new ATOM 0 HD22 ASN A 16 5.447 -10.506 5.186 1.00 1.62 H new ATOM 216 N ASN A 17 6.379 -7.771 0.578 1.00 0.75 N ATOM 217 CA ASN A 17 6.914 -7.360 -0.755 1.00 0.64 C ATOM 218 C ASN A 17 7.267 -5.875 -0.746 1.00 0.61 C ATOM 219 O ASN A 17 6.410 -5.020 -0.848 1.00 0.73 O ATOM 220 CB ASN A 17 5.781 -7.638 -1.745 1.00 0.79 C ATOM 221 CG ASN A 17 6.371 -8.097 -3.080 1.00 0.92 C ATOM 222 OD1 ASN A 17 7.568 -8.269 -3.201 1.00 1.50 O ATOM 223 ND2 ASN A 17 5.577 -8.304 -4.095 1.00 1.26 N ATOM 0 H ASN A 17 5.503 -8.293 0.552 1.00 0.75 H new ATOM 0 HA ASN A 17 7.823 -7.901 -1.018 1.00 0.64 H new ATOM 0 HB2 ASN A 17 5.116 -8.404 -1.347 1.00 0.79 H new ATOM 0 HB3 ASN A 17 5.182 -6.739 -1.890 1.00 0.79 H new ATOM 0 HD21 ASN A 17 5.961 -8.610 -4.989 1.00 1.26 H new ATOM 0 HD22 ASN A 17 4.572 -8.160 -3.994 1.00 1.26 H new ATOM 230 N GLU A 18 8.527 -5.564 -0.624 1.00 0.55 N ATOM 231 CA GLU A 18 8.941 -4.136 -0.608 1.00 0.66 C ATOM 232 C GLU A 18 9.070 -3.611 -2.036 1.00 0.62 C ATOM 233 O GLU A 18 9.558 -2.523 -2.266 1.00 0.70 O ATOM 234 CB GLU A 18 10.299 -4.122 0.092 1.00 0.78 C ATOM 235 CG GLU A 18 11.327 -4.852 -0.777 1.00 1.33 C ATOM 236 CD GLU A 18 12.414 -5.457 0.113 1.00 1.78 C ATOM 237 OE1 GLU A 18 12.204 -6.550 0.610 1.00 2.62 O ATOM 238 OE2 GLU A 18 13.440 -4.817 0.281 1.00 1.91 O ATOM 0 H GLU A 18 9.287 -6.238 -0.535 1.00 0.55 H new ATOM 0 HA GLU A 18 8.215 -3.502 -0.099 1.00 0.66 H new ATOM 0 HB2 GLU A 18 10.619 -3.095 0.268 1.00 0.78 H new ATOM 0 HB3 GLU A 18 10.223 -4.604 1.067 1.00 0.78 H new ATOM 0 HG2 GLU A 18 10.838 -5.636 -1.355 1.00 1.33 H new ATOM 0 HG3 GLU A 18 11.772 -4.159 -1.491 1.00 1.33 H new ATOM 245 N GLN A 19 8.638 -4.376 -2.998 1.00 0.56 N ATOM 246 CA GLN A 19 8.742 -3.907 -4.412 1.00 0.60 C ATOM 247 C GLN A 19 7.683 -2.846 -4.693 1.00 0.57 C ATOM 248 O GLN A 19 7.723 -2.145 -5.684 1.00 0.66 O ATOM 249 CB GLN A 19 8.517 -5.151 -5.272 1.00 0.67 C ATOM 250 CG GLN A 19 9.630 -5.254 -6.317 1.00 0.91 C ATOM 251 CD GLN A 19 9.090 -5.938 -7.574 1.00 1.40 C ATOM 252 OE1 GLN A 19 8.812 -5.287 -8.562 1.00 1.65 O ATOM 253 NE2 GLN A 19 8.929 -7.232 -7.580 1.00 2.28 N ATOM 0 H GLN A 19 8.221 -5.298 -2.871 1.00 0.56 H new ATOM 0 HA GLN A 19 9.708 -3.449 -4.624 1.00 0.60 H new ATOM 0 HB2 GLN A 19 8.508 -6.043 -4.646 1.00 0.67 H new ATOM 0 HB3 GLN A 19 7.546 -5.096 -5.763 1.00 0.67 H new ATOM 0 HG2 GLN A 19 10.005 -4.261 -6.564 1.00 0.91 H new ATOM 0 HG3 GLN A 19 10.470 -5.820 -5.914 1.00 0.91 H new ATOM 0 HE21 GLN A 19 9.162 -7.779 -6.751 1.00 2.28 H new ATOM 0 HE22 GLN A 19 8.570 -7.697 -8.414 1.00 2.28 H new ATOM 262 N CYS A 20 6.740 -2.737 -3.818 1.00 0.49 N ATOM 263 CA CYS A 20 5.654 -1.752 -3.975 1.00 0.50 C ATOM 264 C CYS A 20 5.477 -0.967 -2.671 1.00 0.41 C ATOM 265 O CYS A 20 4.551 -0.196 -2.515 1.00 0.45 O ATOM 266 CB CYS A 20 4.444 -2.631 -4.259 1.00 0.55 C ATOM 267 SG CYS A 20 3.881 -3.444 -2.739 1.00 0.45 S ATOM 0 H CYS A 20 6.675 -3.307 -2.975 1.00 0.49 H new ATOM 0 HA CYS A 20 5.830 -1.011 -4.755 1.00 0.50 H new ATOM 0 HB2 CYS A 20 3.638 -2.027 -4.676 1.00 0.55 H new ATOM 0 HB3 CYS A 20 4.700 -3.382 -5.007 1.00 0.55 H new ATOM 272 N GLN A 21 6.357 -1.176 -1.729 1.00 0.41 N ATOM 273 CA GLN A 21 6.244 -0.467 -0.425 1.00 0.52 C ATOM 274 C GLN A 21 6.855 0.933 -0.501 1.00 0.66 C ATOM 275 O GLN A 21 7.385 1.429 0.473 1.00 0.82 O ATOM 276 CB GLN A 21 7.044 -1.325 0.556 1.00 0.59 C ATOM 277 CG GLN A 21 6.173 -2.472 1.070 1.00 1.37 C ATOM 278 CD GLN A 21 6.724 -2.971 2.408 1.00 1.62 C ATOM 279 OE1 GLN A 21 5.992 -3.095 3.370 1.00 2.50 O ATOM 280 NE2 GLN A 21 7.991 -3.266 2.510 1.00 1.36 N ATOM 0 H GLN A 21 7.152 -1.810 -1.808 1.00 0.41 H new ATOM 0 HA GLN A 21 5.203 -0.340 -0.129 1.00 0.52 H new ATOM 0 HB2 GLN A 21 7.932 -1.722 0.065 1.00 0.59 H new ATOM 0 HB3 GLN A 21 7.387 -0.714 1.391 1.00 0.59 H new ATOM 0 HG2 GLN A 21 5.144 -2.135 1.191 1.00 1.37 H new ATOM 0 HG3 GLN A 21 6.159 -3.285 0.344 1.00 1.37 H new ATOM 0 HE21 GLN A 21 8.605 -3.162 1.703 1.00 1.36 H new ATOM 0 HE22 GLN A 21 8.367 -3.601 3.397 1.00 1.36 H new ATOM 289 N LYS A 22 6.811 1.581 -1.635 1.00 0.73 N ATOM 290 CA LYS A 22 7.432 2.939 -1.695 1.00 1.04 C ATOM 291 C LYS A 22 6.762 3.872 -2.703 1.00 0.56 C ATOM 292 O LYS A 22 7.250 4.954 -2.963 1.00 0.49 O ATOM 293 CB LYS A 22 8.873 2.680 -2.104 1.00 1.61 C ATOM 294 CG LYS A 22 8.922 2.219 -3.561 1.00 1.57 C ATOM 295 CD LYS A 22 10.173 1.366 -3.781 1.00 2.31 C ATOM 296 CE LYS A 22 10.957 1.904 -4.978 1.00 3.03 C ATOM 297 NZ LYS A 22 12.118 0.982 -5.121 1.00 3.74 N ATOM 0 H LYS A 22 6.386 1.243 -2.499 1.00 0.73 H new ATOM 0 HA LYS A 22 7.330 3.445 -0.735 1.00 1.04 H new ATOM 0 HB2 LYS A 22 9.465 3.587 -1.980 1.00 1.61 H new ATOM 0 HB3 LYS A 22 9.313 1.921 -1.458 1.00 1.61 H new ATOM 0 HG2 LYS A 22 8.028 1.643 -3.802 1.00 1.57 H new ATOM 0 HG3 LYS A 22 8.935 3.082 -4.227 1.00 1.57 H new ATOM 0 HD2 LYS A 22 10.798 1.381 -2.888 1.00 2.31 H new ATOM 0 HD3 LYS A 22 9.891 0.328 -3.955 1.00 2.31 H new ATOM 0 HE2 LYS A 22 10.345 1.912 -5.880 1.00 3.03 H new ATOM 0 HE3 LYS A 22 11.285 2.929 -4.807 1.00 3.03 H new ATOM 0 HZ1 LYS A 22 12.706 1.286 -5.924 1.00 3.74 H new ATOM 0 HZ2 LYS A 22 12.686 1.001 -4.250 1.00 3.74 H new ATOM 0 HZ3 LYS A 22 11.775 0.015 -5.290 1.00 3.74 H new ATOM 311 N SER A 23 5.662 3.494 -3.272 1.00 0.54 N ATOM 312 CA SER A 23 5.015 4.425 -4.252 1.00 0.42 C ATOM 313 C SER A 23 3.537 4.110 -4.484 1.00 0.41 C ATOM 314 O SER A 23 3.043 4.162 -5.593 1.00 0.63 O ATOM 315 CB SER A 23 5.815 4.268 -5.543 1.00 0.83 C ATOM 316 OG SER A 23 6.926 5.154 -5.517 1.00 1.01 O ATOM 0 H SER A 23 5.184 2.607 -3.114 1.00 0.54 H new ATOM 0 HA SER A 23 5.027 5.448 -3.875 1.00 0.42 H new ATOM 0 HB2 SER A 23 6.158 3.239 -5.649 1.00 0.83 H new ATOM 0 HB3 SER A 23 5.183 4.484 -6.405 1.00 0.83 H new ATOM 0 HG SER A 23 7.058 5.487 -4.605 1.00 1.01 H new ATOM 322 N CYS A 24 2.831 3.809 -3.445 1.00 0.33 N ATOM 323 CA CYS A 24 1.399 3.515 -3.555 1.00 0.36 C ATOM 324 C CYS A 24 0.602 4.657 -2.920 1.00 0.37 C ATOM 325 O CYS A 24 0.925 5.132 -1.862 1.00 0.44 O ATOM 326 CB CYS A 24 1.302 2.200 -2.805 1.00 0.45 C ATOM 327 SG CYS A 24 1.175 2.458 -1.029 1.00 0.47 S ATOM 0 H CYS A 24 3.203 3.754 -2.497 1.00 0.33 H new ATOM 0 HA CYS A 24 0.997 3.433 -4.565 1.00 0.36 H new ATOM 0 HB2 CYS A 24 0.433 1.644 -3.156 1.00 0.45 H new ATOM 0 HB3 CYS A 24 2.179 1.591 -3.023 1.00 0.45 H new ATOM 332 N SER A 25 -0.415 5.139 -3.575 1.00 0.39 N ATOM 333 CA SER A 25 -1.183 6.286 -2.998 1.00 0.42 C ATOM 334 C SER A 25 -2.047 5.854 -1.818 1.00 0.37 C ATOM 335 O SER A 25 -2.917 6.584 -1.387 1.00 0.39 O ATOM 336 CB SER A 25 -2.055 6.798 -4.144 1.00 0.48 C ATOM 337 OG SER A 25 -2.922 5.757 -4.572 1.00 1.56 O ATOM 0 H SER A 25 -0.749 4.796 -4.476 1.00 0.39 H new ATOM 0 HA SER A 25 -0.513 7.053 -2.610 1.00 0.42 H new ATOM 0 HB2 SER A 25 -2.636 7.660 -3.817 1.00 0.48 H new ATOM 0 HB3 SER A 25 -1.429 7.130 -4.972 1.00 0.48 H new ATOM 0 HG SER A 25 -3.485 6.081 -5.306 1.00 1.56 H new ATOM 343 N CYS A 26 -1.815 4.700 -1.271 1.00 0.33 N ATOM 344 CA CYS A 26 -2.621 4.278 -0.114 1.00 0.30 C ATOM 345 C CYS A 26 -2.554 5.341 0.981 1.00 0.31 C ATOM 346 O CYS A 26 -1.502 5.583 1.539 1.00 0.34 O ATOM 347 CB CYS A 26 -1.930 3.017 0.353 1.00 0.27 C ATOM 348 SG CYS A 26 -2.567 1.602 -0.576 1.00 0.36 S ATOM 0 H CYS A 26 -1.104 4.036 -1.577 1.00 0.33 H new ATOM 0 HA CYS A 26 -3.674 4.129 -0.355 1.00 0.30 H new ATOM 0 HB2 CYS A 26 -0.853 3.105 0.209 1.00 0.27 H new ATOM 0 HB3 CYS A 26 -2.098 2.871 1.420 1.00 0.27 H new ATOM 353 N PRO A 27 -3.677 5.929 1.274 1.00 0.35 N ATOM 354 CA PRO A 27 -3.723 6.954 2.337 1.00 0.41 C ATOM 355 C PRO A 27 -3.474 6.271 3.660 1.00 0.40 C ATOM 356 O PRO A 27 -4.370 5.694 4.214 1.00 0.42 O ATOM 357 CB PRO A 27 -5.139 7.514 2.238 1.00 0.50 C ATOM 358 CG PRO A 27 -5.934 6.424 1.592 1.00 0.48 C ATOM 359 CD PRO A 27 -4.991 5.696 0.669 1.00 0.41 C ATOM 0 HA PRO A 27 -2.980 7.746 2.244 1.00 0.41 H new ATOM 0 HB2 PRO A 27 -5.536 7.764 3.222 1.00 0.50 H new ATOM 0 HB3 PRO A 27 -5.163 8.427 1.644 1.00 0.50 H new ATOM 0 HG2 PRO A 27 -6.344 5.746 2.341 1.00 0.48 H new ATOM 0 HG3 PRO A 27 -6.778 6.835 1.039 1.00 0.48 H new ATOM 0 HD2 PRO A 27 -5.225 4.633 0.613 1.00 0.41 H new ATOM 0 HD3 PRO A 27 -5.041 6.088 -0.347 1.00 0.41 H new ATOM 367 N THR A 28 -2.233 6.314 4.109 1.00 0.41 N ATOM 368 CA THR A 28 -1.788 5.623 5.364 1.00 0.45 C ATOM 369 C THR A 28 -2.925 5.442 6.341 1.00 0.49 C ATOM 370 O THR A 28 -3.028 6.031 7.399 1.00 0.56 O ATOM 371 CB THR A 28 -0.673 6.491 5.930 1.00 0.51 C ATOM 372 OG1 THR A 28 -1.085 7.852 5.937 1.00 0.63 O ATOM 373 CG2 THR A 28 0.563 6.328 5.047 1.00 0.50 C ATOM 0 H THR A 28 -1.486 6.821 3.634 1.00 0.41 H new ATOM 0 HA THR A 28 -1.436 4.611 5.162 1.00 0.45 H new ATOM 0 HB THR A 28 -0.443 6.188 6.951 1.00 0.51 H new ATOM 0 HG1 THR A 28 -0.367 8.409 6.303 1.00 0.63 H new ATOM 0 HG21 THR A 28 1.373 6.944 5.438 1.00 0.50 H new ATOM 0 HG22 THR A 28 0.871 5.283 5.042 1.00 0.50 H new ATOM 0 HG23 THR A 28 0.327 6.641 4.030 1.00 0.50 H new ATOM 381 N GLY A 29 -3.746 4.573 5.911 1.00 0.46 N ATOM 382 CA GLY A 29 -4.960 4.137 6.622 1.00 0.53 C ATOM 383 C GLY A 29 -5.410 2.802 5.999 1.00 0.50 C ATOM 384 O GLY A 29 -6.233 2.103 6.557 1.00 0.56 O ATOM 0 H GLY A 29 -3.620 4.101 5.016 1.00 0.46 H new ATOM 0 HA2 GLY A 29 -4.757 4.014 7.686 1.00 0.53 H new ATOM 0 HA3 GLY A 29 -5.747 4.886 6.532 1.00 0.53 H new ATOM 388 N CYS A 30 -4.889 2.438 4.829 1.00 0.42 N ATOM 389 CA CYS A 30 -5.321 1.160 4.197 1.00 0.41 C ATOM 390 C CYS A 30 -5.346 0.028 5.224 1.00 0.44 C ATOM 391 O CYS A 30 -4.326 -0.381 5.742 1.00 0.43 O ATOM 392 CB CYS A 30 -4.277 0.889 3.118 1.00 0.38 C ATOM 393 SG CYS A 30 -4.909 -0.351 1.961 1.00 0.45 S ATOM 0 H CYS A 30 -4.196 2.972 4.305 1.00 0.42 H new ATOM 0 HA CYS A 30 -6.329 1.223 3.788 1.00 0.41 H new ATOM 0 HB2 CYS A 30 -4.041 1.811 2.586 1.00 0.38 H new ATOM 0 HB3 CYS A 30 -3.351 0.538 3.573 1.00 0.38 H new ATOM 398 N ASN A 31 -6.509 -0.481 5.513 1.00 0.64 N ATOM 399 CA ASN A 31 -6.619 -1.590 6.501 1.00 0.70 C ATOM 400 C ASN A 31 -7.649 -2.616 6.020 1.00 0.71 C ATOM 401 O ASN A 31 -8.111 -3.450 6.774 1.00 0.88 O ATOM 402 CB ASN A 31 -7.084 -0.920 7.795 1.00 0.75 C ATOM 403 CG ASN A 31 -6.124 -1.282 8.929 1.00 1.20 C ATOM 404 OD1 ASN A 31 -6.435 -2.109 9.763 1.00 2.01 O ATOM 405 ND2 ASN A 31 -4.960 -0.694 8.996 1.00 1.41 N ATOM 0 H ASN A 31 -7.393 -0.176 5.106 1.00 0.64 H new ATOM 0 HA ASN A 31 -5.679 -2.124 6.638 1.00 0.70 H new ATOM 0 HB2 ASN A 31 -7.119 0.162 7.665 1.00 0.75 H new ATOM 0 HB3 ASN A 31 -8.095 -1.244 8.042 1.00 0.75 H new ATOM 0 HD21 ASN A 31 -4.312 -0.929 9.748 1.00 1.41 H new ATOM 0 HD22 ASN A 31 -4.698 0.000 8.296 1.00 1.41 H new ATOM 412 N SER A 32 -8.010 -2.560 4.767 1.00 1.17 N ATOM 413 CA SER A 32 -9.009 -3.528 4.230 1.00 1.20 C ATOM 414 C SER A 32 -8.379 -4.367 3.116 1.00 1.49 C ATOM 415 O SER A 32 -7.222 -4.203 2.780 1.00 2.15 O ATOM 416 CB SER A 32 -10.141 -2.660 3.679 1.00 1.67 C ATOM 417 OG SER A 32 -11.085 -2.405 4.712 1.00 2.38 O ATOM 0 H SER A 32 -7.655 -1.884 4.090 1.00 1.17 H new ATOM 0 HA SER A 32 -9.365 -4.225 4.989 1.00 1.20 H new ATOM 0 HB2 SER A 32 -9.741 -1.721 3.296 1.00 1.67 H new ATOM 0 HB3 SER A 32 -10.627 -3.164 2.843 1.00 1.67 H new ATOM 0 HG SER A 32 -11.811 -1.847 4.362 1.00 2.38 H new ATOM 423 N ASP A 33 -9.127 -5.264 2.541 1.00 1.45 N ATOM 424 CA ASP A 33 -8.565 -6.110 1.450 1.00 1.84 C ATOM 425 C ASP A 33 -9.122 -5.661 0.099 1.00 1.22 C ATOM 426 O ASP A 33 -8.433 -5.670 -0.902 1.00 1.33 O ATOM 427 CB ASP A 33 -9.018 -7.533 1.776 1.00 3.01 C ATOM 428 CG ASP A 33 -7.875 -8.285 2.461 1.00 3.99 C ATOM 429 OD1 ASP A 33 -7.576 -7.960 3.598 1.00 4.54 O ATOM 430 OD2 ASP A 33 -7.317 -9.171 1.836 1.00 4.54 O ATOM 0 H ASP A 33 -10.102 -5.449 2.777 1.00 1.45 H new ATOM 0 HA ASP A 33 -7.479 -6.037 1.386 1.00 1.84 H new ATOM 0 HB2 ASP A 33 -9.893 -7.508 2.426 1.00 3.01 H new ATOM 0 HB3 ASP A 33 -9.313 -8.051 0.863 1.00 3.01 H new ATOM 435 N ASP A 34 -10.362 -5.253 0.065 1.00 1.01 N ATOM 436 CA ASP A 34 -10.957 -4.785 -1.217 1.00 1.54 C ATOM 437 C ASP A 34 -10.778 -3.290 -1.353 1.00 1.57 C ATOM 438 O ASP A 34 -11.542 -2.598 -1.994 1.00 2.36 O ATOM 439 CB ASP A 34 -12.435 -5.176 -1.170 1.00 2.04 C ATOM 440 CG ASP A 34 -12.628 -6.530 -1.855 1.00 2.53 C ATOM 441 OD1 ASP A 34 -11.908 -7.453 -1.512 1.00 3.21 O ATOM 442 OD2 ASP A 34 -13.492 -6.621 -2.711 1.00 2.82 O ATOM 0 H ASP A 34 -10.988 -5.224 0.870 1.00 1.01 H new ATOM 0 HA ASP A 34 -10.473 -5.237 -2.083 1.00 1.54 H new ATOM 0 HB2 ASP A 34 -12.775 -5.228 -0.136 1.00 2.04 H new ATOM 0 HB3 ASP A 34 -13.039 -4.416 -1.666 1.00 2.04 H new ATOM 447 N LYS A 35 -9.735 -2.816 -0.784 1.00 1.13 N ATOM 448 CA LYS A 35 -9.403 -1.382 -0.876 1.00 1.85 C ATOM 449 C LYS A 35 -7.916 -1.293 -1.095 1.00 1.66 C ATOM 450 O LYS A 35 -7.253 -0.344 -0.727 1.00 2.17 O ATOM 451 CB LYS A 35 -9.815 -0.759 0.458 1.00 2.24 C ATOM 452 CG LYS A 35 -10.403 0.630 0.212 1.00 3.17 C ATOM 453 CD LYS A 35 -11.926 0.563 0.313 1.00 3.30 C ATOM 454 CE LYS A 35 -12.530 0.586 -1.092 1.00 3.59 C ATOM 455 NZ LYS A 35 -13.427 1.774 -1.103 1.00 4.09 N ATOM 0 H LYS A 35 -9.074 -3.372 -0.241 1.00 1.13 H new ATOM 0 HA LYS A 35 -9.910 -0.862 -1.688 1.00 1.85 H new ATOM 0 HB2 LYS A 35 -10.548 -1.393 0.956 1.00 2.24 H new ATOM 0 HB3 LYS A 35 -8.952 -0.688 1.120 1.00 2.24 H new ATOM 0 HG2 LYS A 35 -10.010 1.338 0.942 1.00 3.17 H new ATOM 0 HG3 LYS A 35 -10.109 0.992 -0.773 1.00 3.17 H new ATOM 0 HD2 LYS A 35 -12.227 -0.345 0.835 1.00 3.30 H new ATOM 0 HD3 LYS A 35 -12.300 1.405 0.895 1.00 3.30 H new ATOM 0 HE2 LYS A 35 -11.755 0.669 -1.854 1.00 3.59 H new ATOM 0 HE3 LYS A 35 -13.084 -0.330 -1.299 1.00 3.59 H new ATOM 0 HZ1 LYS A 35 -13.880 1.858 -2.035 1.00 4.09 H new ATOM 0 HZ2 LYS A 35 -14.158 1.664 -0.372 1.00 4.09 H new ATOM 0 HZ3 LYS A 35 -12.870 2.631 -0.910 1.00 4.09 H new ATOM 469 N CYS A 36 -7.400 -2.312 -1.700 1.00 1.07 N ATOM 470 CA CYS A 36 -5.952 -2.365 -1.973 1.00 0.78 C ATOM 471 C CYS A 36 -5.694 -2.853 -3.371 1.00 1.05 C ATOM 472 O CYS A 36 -5.088 -3.889 -3.562 1.00 1.05 O ATOM 473 CB CYS A 36 -5.405 -3.391 -1.031 1.00 0.38 C ATOM 474 SG CYS A 36 -3.661 -3.052 -0.682 1.00 0.85 S ATOM 0 H CYS A 36 -7.929 -3.123 -2.022 1.00 1.07 H new ATOM 0 HA CYS A 36 -5.502 -1.379 -1.856 1.00 0.78 H new ATOM 0 HB2 CYS A 36 -5.977 -3.385 -0.103 1.00 0.38 H new ATOM 0 HB3 CYS A 36 -5.510 -4.386 -1.464 1.00 0.38 H new ATOM 479 N PRO A 37 -6.101 -2.080 -4.305 1.00 1.65 N ATOM 480 CA PRO A 37 -5.839 -2.419 -5.693 1.00 2.11 C ATOM 481 C PRO A 37 -4.457 -1.881 -6.028 1.00 1.85 C ATOM 482 O PRO A 37 -4.191 -1.391 -7.108 1.00 2.30 O ATOM 483 CB PRO A 37 -6.972 -1.725 -6.442 1.00 2.87 C ATOM 484 CG PRO A 37 -7.434 -0.612 -5.538 1.00 2.87 C ATOM 485 CD PRO A 37 -6.839 -0.833 -4.170 1.00 2.14 C ATOM 0 HA PRO A 37 -5.825 -3.480 -5.942 1.00 2.11 H new ATOM 0 HB2 PRO A 37 -6.627 -1.335 -7.400 1.00 2.87 H new ATOM 0 HB3 PRO A 37 -7.784 -2.420 -6.655 1.00 2.87 H new ATOM 0 HG2 PRO A 37 -7.122 0.354 -5.936 1.00 2.87 H new ATOM 0 HG3 PRO A 37 -8.522 -0.597 -5.480 1.00 2.87 H new ATOM 0 HD2 PRO A 37 -6.184 -0.011 -3.882 1.00 2.14 H new ATOM 0 HD3 PRO A 37 -7.612 -0.907 -3.406 1.00 2.14 H new ATOM 493 N CYS A 38 -3.583 -1.966 -5.059 1.00 1.14 N ATOM 494 CA CYS A 38 -2.200 -1.464 -5.222 1.00 0.88 C ATOM 495 C CYS A 38 -1.281 -2.509 -5.811 1.00 0.94 C ATOM 496 O CYS A 38 -1.325 -3.684 -5.502 1.00 1.42 O ATOM 497 CB CYS A 38 -1.800 -1.102 -3.806 1.00 0.66 C ATOM 498 SG CYS A 38 -0.001 -1.062 -3.607 1.00 0.54 S ATOM 0 H CYS A 38 -3.781 -2.372 -4.145 1.00 1.14 H new ATOM 0 HA CYS A 38 -2.134 -0.626 -5.915 1.00 0.88 H new ATOM 0 HB2 CYS A 38 -2.216 -0.128 -3.548 1.00 0.66 H new ATOM 0 HB3 CYS A 38 -2.227 -1.825 -3.111 1.00 0.66 H new ATOM 503 N GLY A 39 -0.434 -2.035 -6.647 1.00 1.19 N ATOM 504 CA GLY A 39 0.570 -2.901 -7.312 1.00 1.61 C ATOM 505 C GLY A 39 1.902 -2.151 -7.344 1.00 1.84 C ATOM 506 O GLY A 39 2.864 -2.596 -7.938 1.00 2.45 O ATOM 0 H GLY A 39 -0.385 -1.052 -6.913 1.00 1.19 H new ATOM 0 HA2 GLY A 39 0.677 -3.842 -6.773 1.00 1.61 H new ATOM 0 HA3 GLY A 39 0.248 -3.148 -8.324 1.00 1.61 H new ATOM 510 N ASN A 40 1.962 -1.009 -6.705 1.00 1.53 N ATOM 511 CA ASN A 40 3.231 -0.225 -6.696 1.00 2.01 C ATOM 512 C ASN A 40 3.227 0.768 -5.530 1.00 2.53 C ATOM 513 O ASN A 40 2.153 1.060 -5.031 1.00 2.99 O ATOM 514 CB ASN A 40 3.247 0.514 -8.036 1.00 1.49 C ATOM 515 CG ASN A 40 1.892 1.186 -8.265 1.00 1.05 C ATOM 516 OD1 ASN A 40 1.157 0.806 -9.155 1.00 1.79 O ATOM 517 ND2 ASN A 40 1.530 2.173 -7.495 1.00 1.18 N ATOM 518 OXT ASN A 40 4.298 1.218 -5.156 1.00 3.03 O ATOM 0 H ASN A 40 1.188 -0.588 -6.191 1.00 1.53 H new ATOM 0 HA ASN A 40 4.110 -0.857 -6.570 1.00 2.01 H new ATOM 0 HB2 ASN A 40 4.041 1.261 -8.042 1.00 1.49 H new ATOM 0 HB3 ASN A 40 3.460 -0.184 -8.846 1.00 1.49 H new ATOM 0 HD21 ASN A 40 0.628 2.628 -7.639 1.00 1.18 H new ATOM 0 HD22 ASN A 40 2.148 2.491 -6.748 1.00 1.18 H new TER 525 ASN A 40 HETATM 526 AG AG A 41 0.846 0.343 0.255 1.00 0.44 AG HETATM 527 AG AG A 42 -1.646 -3.783 0.672 1.00 0.79 AG HETATM 528 AG AG A 43 3.575 -1.746 -0.921 1.00 0.37 AG HETATM 529 AG AG A 44 -0.714 0.773 -2.028 1.00 0.39 AG HETATM 530 AG AG A 45 -3.898 -2.582 2.473 1.00 0.49 AG HETATM 531 AG AG A 46 -3.392 -0.662 -0.018 1.00 0.46 AG HETATM 532 AG AG A 47 0.557 -1.586 -1.227 1.00 0.79 AG CONECT 93 526 528 CONECT 147 527 530 CONECT 175 532 CONECT 265 528 CONECT 327 526 529 CONECT 348 531 CONECT 393 531 CONECT 474 527 CONECT 498 529 CONECT 526 93 327 CONECT 527 147 474 CONECT 528 93 265 CONECT 529 327 498 CONECT 530 147 CONECT 531 348 393 CONECT 532 175 END