USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 124 hydrogens (0 hets) HEADER METAL BINDING PROTEIN 23-APR-04 1T2Y TITLE NMR SOLUTION STRUCTURE OF THE PROTEIN PART OF CU6- TITLE 2 NEUROSPORA CRASSA MT COMPND MOL_ID: 1; COMPND 2 MOLECULE: METALLOTHIONEIN; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: MT; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE SOURCE 4 SEQUENCE OF THE PEPTIDE OCCURS NATURALLY IN THE FUNGUS SOURCE 5 NEUROSPORA CRASSA. KEYWDS PROTEIN FOLD, NO SECONDARY STRUCTURAL ELEMENTS, METAL KEYWDS 2 BINDING PROTEIN EXPDTA SOLUTION NMR AUTHOR P.A.COBINE,R.T.MCKAY,K.ZANGGER,C.T.DAMERON,I.M.ARMITAGE REVDAT 2 24-FEB-09 1T2Y 1 VERSN REVDAT 1 23-NOV-04 1T2Y 0 JRNL AUTH P.A.COBINE,R.T.MCKAY,K.ZANGGER,C.T.DAMERON, JRNL AUTH 2 I.M.ARMITAGE JRNL TITL SOLUTION STRUCTURE OF CU METALLOTHIONEIN FROM THE JRNL TITL 2 FUNGUS NEUROSPORA CRASSA JRNL REF EUR.J.BIOCHEM. V. 271 4213 2004 JRNL REFN ISSN 0014-2956 JRNL PMID 15511227 JRNL DOI 10.1111/J.1432-1033.2004.04361.X REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.851 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURE WAS CALCULATED WITH REMARK 3 152 NOES AND 13 DIHEDRAL ANGLE RESTRAINTS REMARK 4 REMARK 4 1T2Y COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 26-APR-04. REMARK 100 THE RCSB ID CODE IS RCSB022245. 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 : 20 MM KPI REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 0.5 MM NEUROSPORA CRASSA MT, REMARK 210 20 MM PHOSPHATE BUFFER, 0.1 MM 2,2-DIMETHYL-2-SILAPENTANE-5- REMARK 210 SULFONATE, 0.02% NAN3, 90% H2O, 10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D TOCSY, 2D NOESY, DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NMRPIPE YEAR 2000, X-PLOR REMARK 210 3.851 REMARK 210 METHOD USED : THE HYBRID DISTANCE GEOMETRY- REMARK 210 DYNAMICAL SIMULATED ANNEALING REMARK 210 PROTOCOL 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 : 1 REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR TECHNIQUES 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 ASP A 2 121.70 64.23 REMARK 500 CYS A 3 69.47 166.31 REMARK 500 ALA A 8 28.14 36.16 REMARK 500 CYS A 13 -28.30 -39.71 REMARK 500 SER A 15 -85.05 -77.49 REMARK 500 CYS A 17 125.77 -34.27 REMARK 500 SER A 18 -73.80 -95.36 REMARK 500 CYS A 19 155.17 -38.49 REMARK 500 SER A 24 178.38 -47.73 REMARK 500 REMARK 500 REMARK: NULL DBREF 1T2Y A 1 25 UNP P02807 MT_NEUCR 1 25 SEQRES 1 A 25 GLY ASP CYS GLY CYS SER GLY ALA SER SER CYS ASN CYS SEQRES 2 A 25 GLY SER GLY CYS SER CYS SER ASN CYS GLY SER LYS 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 Set 1.1: A 11 CYS SG : rot -111:sc= 0.31! USER MOD Set 1.2: A 13 CYS SG : rot 110:sc= 0.738 USER MOD Set 1.3: A 17 CYS SG : rot -106:sc= -8.43! USER MOD Set 1.4: A 22 CYS SG : rot -8:sc= -7.4! USER MOD Single : A 1 GLY N :NH3+ 177:sc= 0 (180deg=-0.0117) USER MOD Single : A 3 CYS SG : rot 73:sc= -0.725 USER MOD Single : A 5 CYS SG : rot 110:sc= -6.52! USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.504 USER MOD Single : A 10 SER OG : rot -52:sc= -1.83! USER MOD Single : A 12 ASN : amide:sc= -0.662 K(o=-0.66,f=-1.9!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0.00687 USER MOD Single : A 20 SER OG : rot 180:sc= 0.104 USER MOD Single : A 21 ASN : amide:sc= -0.0653 K(o=-0.065,f=-0.63) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0342 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.727 -5.873 3.497 1.00 0.00 N ATOM 2 CA GLY A 1 -7.588 -6.064 2.295 1.00 0.00 C ATOM 3 C GLY A 1 -7.764 -4.726 1.575 1.00 0.00 C ATOM 4 O GLY A 1 -8.853 -4.362 1.179 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.649 -6.772 4.014 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.780 -5.561 3.200 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.150 -5.153 4.116 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.136 -6.794 1.623 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.559 -6.461 2.590 1.00 0.00 H new ATOM 10 N ASP A 2 -6.700 -3.990 1.401 1.00 0.00 N ATOM 11 CA ASP A 2 -6.811 -2.674 0.706 1.00 0.00 C ATOM 12 C ASP A 2 -7.680 -1.720 1.525 1.00 0.00 C ATOM 13 O ASP A 2 -8.825 -2.008 1.813 1.00 0.00 O ATOM 14 CB ASP A 2 -7.483 -2.981 -0.631 1.00 0.00 C ATOM 15 CG ASP A 2 -6.904 -4.271 -1.223 1.00 0.00 C ATOM 16 OD1 ASP A 2 -5.717 -4.497 -1.055 1.00 0.00 O ATOM 17 OD2 ASP A 2 -7.659 -5.009 -1.835 1.00 0.00 O ATOM 0 H ASP A 2 -5.761 -4.241 1.709 1.00 0.00 H new ATOM 0 HA ASP A 2 -5.840 -2.197 0.575 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -8.559 -3.086 -0.491 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -7.331 -2.153 -1.323 1.00 0.00 H new ATOM 22 N CYS A 3 -7.150 -0.587 1.909 1.00 0.00 N ATOM 23 CA CYS A 3 -7.954 0.379 2.718 1.00 0.00 C ATOM 24 C CYS A 3 -7.042 1.444 3.324 1.00 0.00 C ATOM 25 O CYS A 3 -6.818 1.476 4.517 1.00 0.00 O ATOM 26 CB CYS A 3 -8.579 -0.457 3.833 1.00 0.00 C ATOM 27 SG CYS A 3 -10.380 -0.449 3.661 1.00 0.00 S ATOM 0 H CYS A 3 -6.198 -0.289 1.698 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.703 0.891 2.114 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.204 -1.479 3.789 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.295 -0.055 4.806 1.00 0.00 H new ATOM 0 HG CYS A 3 -10.722 -1.183 2.644 1.00 0.00 H new ATOM 33 N GLY A 4 -6.501 2.306 2.516 1.00 0.00 N ATOM 34 CA GLY A 4 -5.593 3.350 3.051 1.00 0.00 C ATOM 35 C GLY A 4 -4.632 3.731 1.945 1.00 0.00 C ATOM 36 O GLY A 4 -4.022 4.782 1.956 1.00 0.00 O ATOM 0 H GLY A 4 -6.649 2.333 1.507 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.161 4.220 3.381 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.049 2.977 3.919 1.00 0.00 H new ATOM 40 N CYS A 5 -4.501 2.871 0.980 1.00 0.00 N ATOM 41 CA CYS A 5 -3.598 3.147 -0.144 1.00 0.00 C ATOM 42 C CYS A 5 -4.244 4.115 -1.118 1.00 0.00 C ATOM 43 O CYS A 5 -5.098 3.759 -1.902 1.00 0.00 O ATOM 44 CB CYS A 5 -3.401 1.800 -0.817 1.00 0.00 C ATOM 45 SG CYS A 5 -1.632 1.479 -1.014 1.00 0.00 S ATOM 0 H CYS A 5 -4.992 1.978 0.929 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.661 3.597 0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.860 1.012 -0.220 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.894 1.791 -1.789 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.274 0.516 -0.217 1.00 0.00 H new ATOM 51 N SER A 6 -3.810 5.327 -1.109 1.00 0.00 N ATOM 52 CA SER A 6 -4.357 6.317 -2.073 1.00 0.00 C ATOM 53 C SER A 6 -3.830 5.992 -3.480 1.00 0.00 C ATOM 54 O SER A 6 -3.964 6.772 -4.401 1.00 0.00 O ATOM 55 CB SER A 6 -3.822 7.665 -1.599 1.00 0.00 C ATOM 56 OG SER A 6 -4.847 8.358 -0.899 1.00 0.00 O ATOM 0 H SER A 6 -3.096 5.686 -0.475 1.00 0.00 H new ATOM 0 HA SER A 6 -5.446 6.311 -2.118 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.958 7.519 -0.951 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.485 8.255 -2.451 1.00 0.00 H new ATOM 0 HG SER A 6 -4.506 9.224 -0.592 1.00 0.00 H new ATOM 62 N GLY A 7 -3.230 4.837 -3.646 1.00 0.00 N ATOM 63 CA GLY A 7 -2.691 4.443 -4.978 1.00 0.00 C ATOM 64 C GLY A 7 -2.744 2.922 -5.071 1.00 0.00 C ATOM 65 O GLY A 7 -3.583 2.305 -4.457 1.00 0.00 O ATOM 0 H GLY A 7 -3.092 4.148 -2.907 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.279 4.895 -5.777 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.667 4.797 -5.096 1.00 0.00 H new ATOM 69 N ALA A 8 -1.826 2.305 -5.774 1.00 0.00 N ATOM 70 CA ALA A 8 -1.811 0.804 -5.843 1.00 0.00 C ATOM 71 C ALA A 8 -3.221 0.243 -5.861 1.00 0.00 C ATOM 72 O ALA A 8 -3.476 -0.848 -5.403 1.00 0.00 O ATOM 73 CB ALA A 8 -1.149 0.379 -4.568 1.00 0.00 C ATOM 0 H ALA A 8 -1.088 2.770 -6.302 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.306 0.453 -6.743 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.094 -0.709 -4.532 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.142 0.795 -4.525 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.728 0.742 -3.719 1.00 0.00 H new ATOM 79 N SER A 9 -4.136 0.981 -6.358 1.00 0.00 N ATOM 80 CA SER A 9 -5.530 0.496 -6.369 1.00 0.00 C ATOM 81 C SER A 9 -5.982 0.240 -4.929 1.00 0.00 C ATOM 82 O SER A 9 -6.677 -0.713 -4.642 1.00 0.00 O ATOM 83 CB SER A 9 -5.502 -0.801 -7.176 1.00 0.00 C ATOM 84 OG SER A 9 -4.410 -0.765 -8.086 1.00 0.00 O ATOM 0 H SER A 9 -3.989 1.906 -6.762 1.00 0.00 H new ATOM 0 HA SER A 9 -6.225 1.212 -6.806 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.405 -1.657 -6.508 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.439 -0.925 -7.719 1.00 0.00 H new ATOM 0 HG SER A 9 -4.388 -1.597 -8.604 1.00 0.00 H new ATOM 90 N SER A 10 -5.573 1.092 -4.026 1.00 0.00 N ATOM 91 CA SER A 10 -5.945 0.932 -2.592 1.00 0.00 C ATOM 92 C SER A 10 -5.221 -0.273 -1.985 1.00 0.00 C ATOM 93 O SER A 10 -5.700 -0.900 -1.063 1.00 0.00 O ATOM 94 CB SER A 10 -7.459 0.742 -2.588 1.00 0.00 C ATOM 95 OG SER A 10 -7.770 -0.643 -2.618 1.00 0.00 O ATOM 0 H SER A 10 -4.988 1.903 -4.226 1.00 0.00 H new ATOM 0 HA SER A 10 -5.656 1.793 -1.989 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.890 1.202 -1.699 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.900 1.242 -3.451 1.00 0.00 H new ATOM 0 HG SER A 10 -7.295 -1.069 -3.362 1.00 0.00 H new ATOM 101 N CYS A 11 -4.056 -0.590 -2.489 1.00 0.00 N ATOM 102 CA CYS A 11 -3.289 -1.747 -1.938 1.00 0.00 C ATOM 103 C CYS A 11 -2.573 -1.340 -0.642 1.00 0.00 C ATOM 104 O CYS A 11 -1.366 -1.208 -0.598 1.00 0.00 O ATOM 105 CB CYS A 11 -2.278 -2.113 -3.031 1.00 0.00 C ATOM 106 SG CYS A 11 -1.624 -3.771 -2.713 1.00 0.00 S ATOM 0 H CYS A 11 -3.603 -0.097 -3.259 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.933 -2.590 -1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.756 -2.080 -4.010 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.466 -1.387 -3.048 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.376 -3.685 -2.359 1.00 0.00 H new ATOM 112 N ASN A 12 -3.319 -1.153 0.416 1.00 0.00 N ATOM 113 CA ASN A 12 -2.712 -0.762 1.725 1.00 0.00 C ATOM 114 C ASN A 12 -2.241 -2.006 2.480 1.00 0.00 C ATOM 115 O ASN A 12 -2.075 -1.986 3.683 1.00 0.00 O ATOM 116 CB ASN A 12 -3.847 -0.088 2.495 1.00 0.00 C ATOM 117 CG ASN A 12 -3.269 0.764 3.626 1.00 0.00 C ATOM 118 OD1 ASN A 12 -2.178 1.289 3.513 1.00 0.00 O ATOM 119 ND2 ASN A 12 -3.960 0.922 4.722 1.00 0.00 N ATOM 0 H ASN A 12 -4.334 -1.255 0.430 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.847 -0.110 1.600 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.436 0.535 1.822 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.521 -0.842 2.903 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.585 1.486 5.484 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.875 0.481 4.816 1.00 0.00 H new ATOM 126 N CYS A 13 -2.056 -3.095 1.784 1.00 0.00 N ATOM 127 CA CYS A 13 -1.631 -4.357 2.451 1.00 0.00 C ATOM 128 C CYS A 13 -0.603 -4.064 3.532 1.00 0.00 C ATOM 129 O CYS A 13 -0.477 -4.777 4.507 1.00 0.00 O ATOM 130 CB CYS A 13 -1.010 -5.188 1.330 1.00 0.00 C ATOM 131 SG CYS A 13 -2.319 -5.783 0.231 1.00 0.00 S ATOM 0 H CYS A 13 -2.182 -3.164 0.774 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.458 -4.872 2.939 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.294 -4.587 0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.460 -6.031 1.748 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.242 -5.165 -0.910 1.00 0.00 H new ATOM 137 N GLY A 14 0.132 -3.015 3.349 1.00 0.00 N ATOM 138 CA GLY A 14 1.174 -2.644 4.347 1.00 0.00 C ATOM 139 C GLY A 14 2.273 -3.705 4.333 1.00 0.00 C ATOM 140 O GLY A 14 3.404 -3.440 3.974 1.00 0.00 O ATOM 0 H GLY A 14 0.060 -2.389 2.547 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.592 -1.666 4.110 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.734 -2.570 5.342 1.00 0.00 H new ATOM 144 N SER A 15 1.944 -4.909 4.709 1.00 0.00 N ATOM 145 CA SER A 15 2.962 -5.996 4.706 1.00 0.00 C ATOM 146 C SER A 15 3.183 -6.489 3.280 1.00 0.00 C ATOM 147 O SER A 15 4.079 -6.052 2.587 1.00 0.00 O ATOM 148 CB SER A 15 2.361 -7.101 5.572 1.00 0.00 C ATOM 149 OG SER A 15 2.807 -6.941 6.912 1.00 0.00 O ATOM 0 H SER A 15 1.013 -5.188 5.019 1.00 0.00 H new ATOM 0 HA SER A 15 3.929 -5.667 5.086 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.273 -7.060 5.531 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.657 -8.079 5.192 1.00 0.00 H new ATOM 0 HG SER A 15 2.422 -7.647 7.471 1.00 0.00 H new ATOM 155 N GLY A 16 2.364 -7.395 2.843 1.00 0.00 N ATOM 156 CA GLY A 16 2.504 -7.930 1.458 1.00 0.00 C ATOM 157 C GLY A 16 2.790 -6.778 0.493 1.00 0.00 C ATOM 158 O GLY A 16 3.684 -6.859 -0.325 1.00 0.00 O ATOM 0 H GLY A 16 1.597 -7.794 3.385 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.312 -8.661 1.419 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.591 -8.448 1.163 1.00 0.00 H new ATOM 162 N CYS A 17 2.026 -5.715 0.580 1.00 0.00 N ATOM 163 CA CYS A 17 2.232 -4.545 -0.332 1.00 0.00 C ATOM 164 C CYS A 17 3.731 -4.377 -0.642 1.00 0.00 C ATOM 165 O CYS A 17 4.554 -4.305 0.249 1.00 0.00 O ATOM 166 CB CYS A 17 1.643 -3.350 0.453 1.00 0.00 C ATOM 167 SG CYS A 17 2.718 -1.887 0.357 1.00 0.00 S ATOM 0 H CYS A 17 1.263 -5.607 1.249 1.00 0.00 H new ATOM 0 HA CYS A 17 1.749 -4.652 -1.303 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.658 -3.104 0.057 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.505 -3.633 1.497 1.00 0.00 H new ATOM 0 HG CYS A 17 3.325 -1.719 1.494 1.00 0.00 H new ATOM 173 N SER A 18 4.089 -4.340 -1.899 1.00 0.00 N ATOM 174 CA SER A 18 5.530 -4.208 -2.266 1.00 0.00 C ATOM 175 C SER A 18 5.905 -2.752 -2.526 1.00 0.00 C ATOM 176 O SER A 18 6.580 -2.116 -1.742 1.00 0.00 O ATOM 177 CB SER A 18 5.677 -5.025 -3.549 1.00 0.00 C ATOM 178 OG SER A 18 5.703 -6.408 -3.225 1.00 0.00 O ATOM 0 H SER A 18 3.445 -4.396 -2.688 1.00 0.00 H new ATOM 0 HA SER A 18 6.183 -4.555 -1.465 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.849 -4.814 -4.225 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.593 -4.744 -4.069 1.00 0.00 H new ATOM 0 HG SER A 18 5.795 -6.935 -4.046 1.00 0.00 H new ATOM 184 N CYS A 19 5.479 -2.240 -3.635 1.00 0.00 N ATOM 185 CA CYS A 19 5.805 -0.827 -4.002 1.00 0.00 C ATOM 186 C CYS A 19 5.761 0.086 -2.771 1.00 0.00 C ATOM 187 O CYS A 19 5.090 -0.194 -1.798 1.00 0.00 O ATOM 188 CB CYS A 19 4.727 -0.423 -5.007 1.00 0.00 C ATOM 189 SG CYS A 19 5.073 -1.202 -6.604 1.00 0.00 S ATOM 0 H CYS A 19 4.910 -2.739 -4.319 1.00 0.00 H new ATOM 0 HA CYS A 19 6.810 -0.737 -4.414 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.745 -0.728 -4.646 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.704 0.661 -5.116 1.00 0.00 H new ATOM 0 HG CYS A 19 4.156 -0.862 -7.460 1.00 0.00 H new ATOM 195 N SER A 20 6.476 1.182 -2.812 1.00 0.00 N ATOM 196 CA SER A 20 6.479 2.119 -1.651 1.00 0.00 C ATOM 197 C SER A 20 5.115 2.802 -1.524 1.00 0.00 C ATOM 198 O SER A 20 4.508 2.803 -0.471 1.00 0.00 O ATOM 199 CB SER A 20 7.568 3.143 -1.970 1.00 0.00 C ATOM 200 OG SER A 20 7.496 3.493 -3.347 1.00 0.00 O ATOM 0 H SER A 20 7.057 1.467 -3.600 1.00 0.00 H new ATOM 0 HA SER A 20 6.668 1.609 -0.706 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.441 4.031 -1.350 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.550 2.730 -1.739 1.00 0.00 H new ATOM 0 HG SER A 20 8.192 4.151 -3.554 1.00 0.00 H new ATOM 206 N ASN A 21 4.622 3.375 -2.590 1.00 0.00 N ATOM 207 CA ASN A 21 3.291 4.042 -2.519 1.00 0.00 C ATOM 208 C ASN A 21 2.256 3.042 -2.009 1.00 0.00 C ATOM 209 O ASN A 21 1.341 3.385 -1.288 1.00 0.00 O ATOM 210 CB ASN A 21 2.971 4.462 -3.955 1.00 0.00 C ATOM 211 CG ASN A 21 1.777 5.419 -3.954 1.00 0.00 C ATOM 212 OD1 ASN A 21 0.737 5.111 -4.502 1.00 0.00 O ATOM 213 ND2 ASN A 21 1.882 6.575 -3.357 1.00 0.00 N ATOM 0 H ASN A 21 5.080 3.410 -3.501 1.00 0.00 H new ATOM 0 HA ASN A 21 3.285 4.898 -1.845 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.838 4.946 -4.405 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.746 3.584 -4.560 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.091 7.219 -3.351 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.755 6.834 -2.897 1.00 0.00 H new ATOM 220 N CYS A 22 2.406 1.799 -2.375 1.00 0.00 N ATOM 221 CA CYS A 22 1.447 0.760 -1.911 1.00 0.00 C ATOM 222 C CYS A 22 1.435 0.713 -0.381 1.00 0.00 C ATOM 223 O CYS A 22 0.483 0.276 0.234 1.00 0.00 O ATOM 224 CB CYS A 22 1.987 -0.547 -2.487 1.00 0.00 C ATOM 225 SG CYS A 22 0.821 -1.886 -2.152 1.00 0.00 S ATOM 0 H CYS A 22 3.155 1.458 -2.978 1.00 0.00 H new ATOM 0 HA CYS A 22 0.424 0.955 -2.232 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.141 -0.446 -3.561 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.957 -0.777 -2.046 1.00 0.00 H new ATOM 0 HG CYS A 22 -0.120 -1.455 -1.365 1.00 0.00 H new ATOM 231 N GLY A 23 2.492 1.163 0.235 1.00 0.00 N ATOM 232 CA GLY A 23 2.553 1.154 1.723 1.00 0.00 C ATOM 233 C GLY A 23 3.878 1.772 2.174 1.00 0.00 C ATOM 234 O GLY A 23 4.833 1.077 2.460 1.00 0.00 O ATOM 0 H GLY A 23 3.319 1.538 -0.230 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.716 1.716 2.137 1.00 0.00 H new ATOM 0 HA3 GLY A 23 2.468 0.134 2.097 1.00 0.00 H new ATOM 238 N SER A 24 3.945 3.074 2.231 1.00 0.00 N ATOM 239 CA SER A 24 5.211 3.741 2.655 1.00 0.00 C ATOM 240 C SER A 24 5.759 3.091 3.927 1.00 0.00 C ATOM 241 O SER A 24 5.170 2.182 4.478 1.00 0.00 O ATOM 242 CB SER A 24 4.820 5.194 2.925 1.00 0.00 C ATOM 243 OG SER A 24 3.518 5.231 3.495 1.00 0.00 O ATOM 0 H SER A 24 3.178 3.706 2.002 1.00 0.00 H new ATOM 0 HA SER A 24 5.991 3.659 1.898 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.539 5.657 3.601 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.840 5.767 1.998 1.00 0.00 H new ATOM 0 HG SER A 24 3.264 6.161 3.671 1.00 0.00 H new ATOM 249 N LYS A 25 6.886 3.554 4.397 1.00 0.00 N ATOM 250 CA LYS A 25 7.480 2.970 5.634 1.00 0.00 C ATOM 251 C LYS A 25 6.388 2.708 6.675 1.00 0.00 C ATOM 252 O LYS A 25 6.588 1.840 7.509 1.00 0.00 O ATOM 253 CB LYS A 25 8.455 4.034 6.139 1.00 0.00 C ATOM 254 CG LYS A 25 9.892 3.535 5.967 1.00 0.00 C ATOM 255 CD LYS A 25 10.615 4.406 4.938 1.00 0.00 C ATOM 256 CE LYS A 25 12.038 4.696 5.420 1.00 0.00 C ATOM 257 NZ LYS A 25 12.359 6.047 4.882 1.00 0.00 N ATOM 258 OXT LYS A 25 5.370 3.379 6.619 1.00 0.00 O ATOM 0 H LYS A 25 7.422 4.313 3.977 1.00 0.00 H new ATOM 0 HA LYS A 25 7.973 2.016 5.446 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.313 4.963 5.587 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.258 4.253 7.188 1.00 0.00 H new ATOM 0 HG2 LYS A 25 10.417 3.570 6.922 1.00 0.00 H new ATOM 0 HG3 LYS A 25 9.890 2.495 5.642 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.643 3.899 3.973 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.072 5.340 4.792 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.097 4.680 6.508 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.740 3.948 5.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.321 6.316 5.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.301 6.030 3.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.679 6.740 5.255 1.00 0.00 H new TER 272 LYS A 25 END