HEADER SIGNALING PROTEIN 17-SEP-02 1MR0 TITLE SOLUTION NMR STRUCTURE OF AGRP(87-120; C105A) COMPND MOL_ID: 1; COMPND 2 MOLECULE: AGOUTI RELATED PROTEIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: RESIDUES 87-120; COMPND 5 ENGINEERED: YES; COMPND 6 MUTATION: YES; COMPND 7 OTHER_DETAILS: THIS IS A RATIONALLY MINIMIZED FRAGMENT OF COMPND 8 THE FULLY ACTIVE C-TERMINAL DOMAIN OF THE HUMAN AGOUTI- COMPND 9 RELATED PROTEIN AGRP(87-132). THIS FRAGMENT HAS REMOVED COMPND 10 FROM IT THE LARGELY DISORDERED C-TERMINAL 12 RESIDUES, YET COMPND 11 RETAINS THE SAME BASIC STRUCTURAL AND FUNCTIONAL COMPND 12 CHARACTERISTICS OF THE LARGER FRAGMENT. SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PROTEIN WAS CHEMICALLY SYNTHESIZED. THE SOURCE 4 SEQUENCE OF THE PROTEIN IS NATURALLY FOUND IN HOMO SOURCE 5 SAPIENS. THE SYNTHETIC METHOD IS STANDARD SOLID-PHASE SOURCE 6 SYNTHESIS FOLLOWED BY AQUEOUS OXIDATIVE FOLDING. KEYWDS RATIONAL PROTEIN DESIGN, ICK, INHIBITOR CYSTINE KNOT, AGRP, KEYWDS 2 AGOUTI-RELATED PROTEIN, MELANOCORTIN EXPDTA NMR, 40 STRUCTURES AUTHOR P.J.JACKSON,J.C.MCNULTY,Y.K.YANG,D.A.THOMPSON,B.CHAI, AUTHOR 2 I.GANTZ,G.S.BARSH,G.M.MILLHAUSER REVDAT 1 02-OCT-02 1MR0 0 SPRSDE 02-OCT-02 1MR0 1MC6 JRNL AUTH P.J.JACKSON,J.C.MCNULTY,Y.K.YANG,D.A.THOMPSON, JRNL AUTH 2 B.CHAI,I.GANTZ,G.S.BARSH,G.M.MILLHAUSER JRNL TITL DESIGN, PHARMACOLOGY AND NMR STRUCTURE OF A JRNL TITL 2 MINIMIZED CYSTINE KNOT WITH AGOUTI-RELATED PROTEIN JRNL TITL 3 ACTIVITY JRNL REF BIOCHEMISTRY V. 41 7565 2002 JRNL REFN ASTM BICHAW US ISSN 0006-2960 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH J.C.MCNULTY,D.A.THOMPSON,K.A.BOLIN,J.WILKEN, REMARK 1 AUTH 2 G.S.BARSH,G.M.MILLHAUSER REMARK 1 TITL HIGH RESOLUTION NMR STRUCTURE OF THE REMARK 1 TITL 2 CHEMICALLY-SYNTHESIZED MELANOCORTIN RECEPTOR REMARK 1 TITL 3 BINDING DOMAIN OF AGRP(87-132) OF THE REMARK 1 TITL 4 AGOUTI-RELATED PROTEIN. REMARK 1 REF BIOCHEMISTRY V. 40 15520 2001 REMARK 1 REFN ASTM BICHAW US ISSN 0006-2960 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NULL REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURE CALCULATIONS WERE ASSISTED REMARK 3 WITH AUTOMATED ASSIGNMENT. FINAL STRUCTURES WERE CALCULATED REMARK 3 USING 602 NOE-BASED UPPER LIMIT RESTRAINTS AND 23 ALPHA-TO- REMARK 3 AMIDE 3-BOND J-COUPLING CONSTANTS. REMARK 4 REMARK 4 1MR0 COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-AUG-2002. REMARK 100 THE RCSB ID CODE IS RCSB016816. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 288; 288 REMARK 210 PH : 5.0; 4.0 REMARK 210 IONIC STRENGTH : 20 MM PERDEUTERATED ACETIC REMARK 210 ACID; 200 MM PERDEUTERATED REMARK 210 ACETIC ACID REMARK 210 PRESSURE : 1 ATM; 1 ATM REMARK 210 SAMPLE CONTENTS : 1.7 MM AGRP(87-120 NATURAL REMARK 210 ABUNDANCE OF ALL NUCLEI.; 1.6 REMARK 210 MM AGRP(87-120; C105A), REMARK 210 NATURAL ABUNDANCE OF ALL REMARK 210 NUCLEI. REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D-NOESY, DQF-COSY, TOCSY, REMARK 210 TOCSY(HX) REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ, 500 MHZ REMARK 210 SPECTROMETER MODEL : UNITYPLUS REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : VNMR 6.1B, MNMR 940501, DYANA REMARK 210 1.5, XEASY 1.2 REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 1000 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 40 REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THE NOESY, TOCSY AND DQF-COSY EXPERIMENTS WERE REMARK 210 PERFORMED AT 800 MHZ; THE HX STUDY WAS CONDUCTED AT 500 MHZ. 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 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1HYK RELATED DB: PDB REMARK 900 AGRP(87-132) REMARK 900 RELATED ID: 1MC6 RELATED DB: PDB REMARK 900 AGRP(87-120:C105A) NON-SUPERIMPOSED STRUCTURES, SAME REMARK 900 STRUCTURE FAMILY DBREF 1MR0 A 1 34 SWS O00253 AGSR_HUMAN 87 120 SEQADV 1MR0 ALA A 19 SWS O00253 CYS 105 ENGINEERED SEQRES 1 A 34 CYS VAL ARG LEU HIS GLU SER CYS LEU GLY GLN GLN VAL SEQRES 2 A 34 PRO CYS CYS ASP PRO ALA ALA THR CYS TYR CYS ARG PHE SEQRES 3 A 34 PHE ASN ALA PHE CYS TYR CYS ARG SHEET 1 A 2 THR A 21 CYS A 24 0 SHEET 2 A 2 CYS A 31 ARG A 34 -1 O TYR A 32 N TYR A 23 SSBOND 1 CYS A 1 CYS A 16 SSBOND 2 CYS A 8 CYS A 22 SSBOND 3 CYS A 15 CYS A 33 SSBOND 4 CYS A 24 CYS A 31 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 MODEL 1 ATOM 1 N CYS A 1 -3.624 -7.749 8.341 1.00 0.00 N ATOM 2 CA CYS A 1 -2.809 -7.596 7.149 1.00 0.00 C ATOM 3 C CYS A 1 -3.570 -6.718 6.154 1.00 0.00 C ATOM 4 O CYS A 1 -4.724 -6.364 6.391 1.00 0.00 O ATOM 5 CB CYS A 1 -2.432 -8.950 6.544 1.00 0.00 C ATOM 6 SG CYS A 1 -3.832 -9.884 5.823 1.00 0.00 S ATOM 7 H CYS A 1 -3.117 -7.759 9.203 1.00 0.00 H ATOM 8 HA CYS A 1 -1.883 -7.112 7.463 1.00 0.00 H ATOM 9 1HB CYS A 1 -1.683 -8.791 5.768 1.00 0.00 H ATOM 10 2HB CYS A 1 -1.967 -9.561 7.316 1.00 0.00 H ATOM 11 N VAL A 2 -2.893 -6.392 5.063 1.00 0.00 N ATOM 12 CA VAL A 2 -3.492 -5.561 4.032 1.00 0.00 C ATOM 13 C VAL A 2 -3.207 -6.175 2.659 1.00 0.00 C ATOM 14 O VAL A 2 -2.164 -6.793 2.457 1.00 0.00 O ATOM 15 CB VAL A 2 -2.988 -4.122 4.160 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.822 -3.475 2.784 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.919 -3.293 5.047 1.00 0.00 C ATOM 18 H VAL A 2 -1.955 -6.683 4.879 1.00 0.00 H ATOM 19 HA VAL A 2 -4.571 -5.557 4.198 1.00 0.00 H ATOM 20 HB VAL A 2 -2.009 -4.152 4.637 1.00 0.00 H ATOM 21 1HG1 VAL A 2 -2.825 -2.390 2.889 1.00 0.00 H ATOM 22 2HG1 VAL A 2 -1.877 -3.794 2.344 1.00 0.00 H ATOM 23 3HG1 VAL A 2 -3.644 -3.780 2.137 1.00 0.00 H ATOM 24 1HG2 VAL A 2 -4.928 -3.318 4.639 1.00 0.00 H ATOM 25 2HG2 VAL A 2 -3.923 -3.707 6.055 1.00 0.00 H ATOM 26 3HG2 VAL A 2 -3.565 -2.261 5.079 1.00 0.00 H ATOM 27 N ARG A 3 -4.153 -5.981 1.752 1.00 0.00 N ATOM 28 CA ARG A 3 -4.016 -6.508 0.405 1.00 0.00 C ATOM 29 C ARG A 3 -3.113 -5.600 -0.430 1.00 0.00 C ATOM 30 O ARG A 3 -2.794 -4.486 -0.018 1.00 0.00 O ATOM 31 CB ARG A 3 -5.379 -6.630 -0.280 1.00 0.00 C ATOM 32 CG ARG A 3 -6.468 -7.006 0.727 1.00 0.00 C ATOM 33 CD ARG A 3 -6.003 -8.144 1.638 1.00 0.00 C ATOM 34 NE ARG A 3 -5.204 -9.119 0.861 1.00 0.00 N ATOM 35 CZ ARG A 3 -5.708 -9.913 -0.092 1.00 0.00 C ATOM 36 NH1 ARG A 3 -7.012 -9.854 -0.394 1.00 0.00 N ATOM 37 NH2 ARG A 3 -4.908 -10.768 -0.745 1.00 0.00 N ATOM 38 H ARG A 3 -5.000 -5.477 1.925 1.00 0.00 H ATOM 39 HA ARG A 3 -3.570 -7.495 0.535 1.00 0.00 H ATOM 40 1HB ARG A 3 -5.634 -5.684 -0.760 1.00 0.00 H ATOM 41 2HB ARG A 3 -5.330 -7.382 -1.066 1.00 0.00 H ATOM 42 1HG ARG A 3 -6.727 -6.136 1.331 1.00 0.00 H ATOM 43 2HG ARG A 3 -7.372 -7.306 0.197 1.00 0.00 H ATOM 44 1HD ARG A 3 -5.406 -7.745 2.458 1.00 0.00 H ATOM 45 2HD ARG A 3 -6.864 -8.641 2.082 1.00 0.00 H ATOM 46 HE ARG A 3 -4.226 -9.189 1.061 1.00 0.00 H ATOM 47 1HH1 ARG A 3 -7.609 -9.216 0.094 1.00 0.00 H ATOM 48 2HH1 ARG A 3 -7.389 -10.447 -1.105 1.00 0.00 H ATOM 49 1HH2 ARG A 3 -3.935 -10.812 -0.521 1.00 0.00 H ATOM 50 2HH2 ARG A 3 -5.285 -11.361 -1.457 1.00 0.00 H ATOM 51 N LEU A 4 -2.723 -6.111 -1.590 1.00 0.00 N ATOM 52 CA LEU A 4 -1.862 -5.360 -2.487 1.00 0.00 C ATOM 53 C LEU A 4 -2.569 -4.069 -2.904 1.00 0.00 C ATOM 54 O LEU A 4 -2.016 -2.980 -2.762 1.00 0.00 O ATOM 55 CB LEU A 4 -1.427 -6.232 -3.667 1.00 0.00 C ATOM 56 CG LEU A 4 -0.329 -5.651 -4.561 1.00 0.00 C ATOM 57 CD1 LEU A 4 0.545 -6.762 -5.146 1.00 0.00 C ATOM 58 CD2 LEU A 4 -0.926 -4.758 -5.650 1.00 0.00 C ATOM 59 H LEU A 4 -2.987 -7.018 -1.918 1.00 0.00 H ATOM 60 HA LEU A 4 -0.962 -5.097 -1.932 1.00 0.00 H ATOM 61 1HB LEU A 4 -1.083 -7.190 -3.278 1.00 0.00 H ATOM 62 2HB LEU A 4 -2.302 -6.435 -4.285 1.00 0.00 H ATOM 63 HG LEU A 4 0.315 -5.023 -3.947 1.00 0.00 H ATOM 64 1HD1 LEU A 4 1.492 -6.339 -5.483 1.00 0.00 H ATOM 65 2HD1 LEU A 4 0.735 -7.515 -4.381 1.00 0.00 H ATOM 66 3HD1 LEU A 4 0.032 -7.223 -5.990 1.00 0.00 H ATOM 67 1HD2 LEU A 4 -1.825 -4.273 -5.271 1.00 0.00 H ATOM 68 2HD2 LEU A 4 -0.198 -3.999 -5.936 1.00 0.00 H ATOM 69 3HD2 LEU A 4 -1.179 -5.364 -6.520 1.00 0.00 H ATOM 70 N HIS A 5 -3.783 -4.234 -3.411 1.00 0.00 N ATOM 71 CA HIS A 5 -4.571 -3.095 -3.851 1.00 0.00 C ATOM 72 C HIS A 5 -5.309 -2.490 -2.654 1.00 0.00 C ATOM 73 O HIS A 5 -6.501 -2.200 -2.737 1.00 0.00 O ATOM 74 CB HIS A 5 -5.513 -3.492 -4.988 1.00 0.00 C ATOM 75 CG HIS A 5 -6.444 -2.388 -5.429 1.00 0.00 C ATOM 76 ND1 HIS A 5 -7.820 -2.479 -5.318 1.00 0.00 N ATOM 77 CD2 HIS A 5 -6.182 -1.168 -5.981 1.00 0.00 C ATOM 78 CE1 HIS A 5 -8.352 -1.359 -5.786 1.00 0.00 C ATOM 79 NE2 HIS A 5 -7.335 -0.548 -6.197 1.00 0.00 N ATOM 80 H HIS A 5 -4.226 -5.123 -3.524 1.00 0.00 H ATOM 81 HA HIS A 5 -3.867 -2.359 -4.242 1.00 0.00 H ATOM 82 1HB HIS A 5 -4.918 -3.814 -5.843 1.00 0.00 H ATOM 83 2HB HIS A 5 -6.106 -4.349 -4.672 1.00 0.00 H ATOM 84 HD1 HIS A 5 -8.326 -3.257 -4.948 1.00 0.00 H ATOM 85 HD2 HIS A 5 -5.192 -0.771 -6.206 1.00 0.00 H ATOM 86 HE1 HIS A 5 -9.416 -1.127 -5.835 1.00 0.00 H ATOM 87 HE2 HIS A 5 -7.438 0.384 -6.542 1.00 0.00 H ATOM 88 N GLU A 6 -4.568 -2.316 -1.569 1.00 0.00 N ATOM 89 CA GLU A 6 -5.136 -1.750 -0.357 1.00 0.00 C ATOM 90 C GLU A 6 -4.129 -0.816 0.316 1.00 0.00 C ATOM 91 O GLU A 6 -3.139 -1.271 0.886 1.00 0.00 O ATOM 92 CB GLU A 6 -5.588 -2.853 0.602 1.00 0.00 C ATOM 93 CG GLU A 6 -6.976 -3.373 0.227 1.00 0.00 C ATOM 94 CD GLU A 6 -7.699 -3.942 1.450 1.00 0.00 C ATOM 95 OE1 GLU A 6 -7.036 -4.041 2.505 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.896 -4.266 1.302 1.00 0.00 O ATOM 97 H GLU A 6 -3.598 -2.553 -1.510 1.00 0.00 H ATOM 98 HA GLU A 6 -6.008 -1.183 -0.684 1.00 0.00 H ATOM 99 1HB GLU A 6 -4.870 -3.674 0.583 1.00 0.00 H ATOM 100 2HB GLU A 6 -5.603 -2.469 1.622 1.00 0.00 H ATOM 101 1HG GLU A 6 -7.567 -2.564 -0.205 1.00 0.00 H ATOM 102 2HG GLU A 6 -6.886 -4.144 -0.538 1.00 0.00 H ATOM 103 N SER A 7 -4.417 0.475 0.228 1.00 0.00 N ATOM 104 CA SER A 7 -3.550 1.477 0.822 1.00 0.00 C ATOM 105 C SER A 7 -3.031 0.986 2.174 1.00 0.00 C ATOM 106 O SER A 7 -3.649 0.132 2.808 1.00 0.00 O ATOM 107 CB SER A 7 -4.281 2.811 0.985 1.00 0.00 C ATOM 108 OG SER A 7 -3.919 3.473 2.194 1.00 0.00 O ATOM 109 H SER A 7 -5.225 0.837 -0.237 1.00 0.00 H ATOM 110 HA SER A 7 -2.726 1.600 0.117 1.00 0.00 H ATOM 111 1HB SER A 7 -4.053 3.456 0.137 1.00 0.00 H ATOM 112 2HB SER A 7 -5.356 2.639 0.974 1.00 0.00 H ATOM 113 HG SER A 7 -3.798 4.451 2.026 1.00 0.00 H ATOM 114 N CYS A 8 -1.900 1.546 2.577 1.00 0.00 N ATOM 115 CA CYS A 8 -1.292 1.177 3.844 1.00 0.00 C ATOM 116 C CYS A 8 -0.974 2.458 4.617 1.00 0.00 C ATOM 117 O CYS A 8 -0.316 2.414 5.655 1.00 0.00 O ATOM 118 CB CYS A 8 -0.047 0.310 3.641 1.00 0.00 C ATOM 119 SG CYS A 8 0.619 0.311 1.938 1.00 0.00 S ATOM 120 H CYS A 8 -1.404 2.241 2.056 1.00 0.00 H ATOM 121 HA CYS A 8 -2.024 0.573 4.379 1.00 0.00 H ATOM 122 1HB CYS A 8 0.732 0.653 4.321 1.00 0.00 H ATOM 123 2HB CYS A 8 -0.286 -0.716 3.922 1.00 0.00 H ATOM 124 N LEU A 9 -1.458 3.569 4.082 1.00 0.00 N ATOM 125 CA LEU A 9 -1.234 4.861 4.709 1.00 0.00 C ATOM 126 C LEU A 9 -1.331 4.709 6.229 1.00 0.00 C ATOM 127 O LEU A 9 -2.393 4.382 6.757 1.00 0.00 O ATOM 128 CB LEU A 9 -2.190 5.908 4.134 1.00 0.00 C ATOM 129 CG LEU A 9 -1.684 6.680 2.913 1.00 0.00 C ATOM 130 CD1 LEU A 9 -2.649 7.806 2.537 1.00 0.00 C ATOM 131 CD2 LEU A 9 -0.262 7.196 3.141 1.00 0.00 C ATOM 132 H LEU A 9 -1.993 3.597 3.237 1.00 0.00 H ATOM 133 HA LEU A 9 -0.221 5.175 4.457 1.00 0.00 H ATOM 134 1HB LEU A 9 -3.123 5.412 3.864 1.00 0.00 H ATOM 135 2HB LEU A 9 -2.426 6.626 4.920 1.00 0.00 H ATOM 136 HG LEU A 9 -1.645 5.992 2.067 1.00 0.00 H ATOM 137 1HD1 LEU A 9 -2.085 8.718 2.343 1.00 0.00 H ATOM 138 2HD1 LEU A 9 -3.205 7.524 1.642 1.00 0.00 H ATOM 139 3HD1 LEU A 9 -3.346 7.976 3.358 1.00 0.00 H ATOM 140 1HD2 LEU A 9 -0.059 8.017 2.454 1.00 0.00 H ATOM 141 2HD2 LEU A 9 -0.164 7.549 4.168 1.00 0.00 H ATOM 142 3HD2 LEU A 9 0.450 6.389 2.965 1.00 0.00 H ATOM 143 N GLY A 10 -0.208 4.953 6.888 1.00 0.00 N ATOM 144 CA GLY A 10 -0.153 4.847 8.336 1.00 0.00 C ATOM 145 C GLY A 10 -0.920 3.617 8.826 1.00 0.00 C ATOM 146 O GLY A 10 -1.921 3.745 9.527 1.00 0.00 O ATOM 147 H GLY A 10 0.651 5.218 6.451 1.00 0.00 H ATOM 148 1HA GLY A 10 0.886 4.786 8.660 1.00 0.00 H ATOM 149 2HA GLY A 10 -0.574 5.746 8.786 1.00 0.00 H ATOM 150 N GLN A 11 -0.418 2.454 8.437 1.00 0.00 N ATOM 151 CA GLN A 11 -1.044 1.202 8.828 1.00 0.00 C ATOM 152 C GLN A 11 -0.360 0.632 10.072 1.00 0.00 C ATOM 153 O GLN A 11 0.589 1.221 10.587 1.00 0.00 O ATOM 154 CB GLN A 11 -1.017 0.193 7.677 1.00 0.00 C ATOM 155 CG GLN A 11 -2.435 -0.173 7.235 1.00 0.00 C ATOM 156 CD GLN A 11 -2.627 -1.691 7.206 1.00 0.00 C ATOM 157 OE1 GLN A 11 -3.633 -2.223 7.643 1.00 0.00 O ATOM 158 NE2 GLN A 11 -1.607 -2.354 6.668 1.00 0.00 N ATOM 159 H GLN A 11 0.397 2.359 7.866 1.00 0.00 H ATOM 160 HA GLN A 11 -2.079 1.454 9.056 1.00 0.00 H ATOM 161 1HB GLN A 11 -0.467 0.612 6.835 1.00 0.00 H ATOM 162 2HB GLN A 11 -0.486 -0.706 7.990 1.00 0.00 H ATOM 163 1HG GLN A 11 -3.159 0.276 7.916 1.00 0.00 H ATOM 164 2HG GLN A 11 -2.630 0.241 6.246 1.00 0.00 H ATOM 165 1HE2 GLN A 11 -0.809 -1.854 6.329 1.00 0.00 H ATOM 166 2HE2 GLN A 11 -1.637 -3.351 6.604 1.00 0.00 H ATOM 167 N GLN A 12 -0.868 -0.507 10.519 1.00 0.00 N ATOM 168 CA GLN A 12 -0.318 -1.161 11.693 1.00 0.00 C ATOM 169 C GLN A 12 -0.104 -2.651 11.418 1.00 0.00 C ATOM 170 O GLN A 12 0.408 -3.377 12.270 1.00 0.00 O ATOM 171 CB GLN A 12 -1.221 -0.953 12.911 1.00 0.00 C ATOM 172 CG GLN A 12 -0.471 -0.229 14.031 1.00 0.00 C ATOM 173 CD GLN A 12 -1.317 -0.167 15.305 1.00 0.00 C ATOM 174 OE1 GLN A 12 -2.441 0.307 15.312 1.00 0.00 O ATOM 175 NE2 GLN A 12 -0.716 -0.670 16.378 1.00 0.00 N ATOM 176 H GLN A 12 -1.641 -0.979 10.094 1.00 0.00 H ATOM 177 HA GLN A 12 0.642 -0.677 11.873 1.00 0.00 H ATOM 178 1HB GLN A 12 -2.099 -0.375 12.623 1.00 0.00 H ATOM 179 2HB GLN A 12 -1.579 -1.917 13.272 1.00 0.00 H ATOM 180 1HG GLN A 12 0.466 -0.744 14.238 1.00 0.00 H ATOM 181 2HG GLN A 12 -0.217 0.781 13.709 1.00 0.00 H ATOM 182 1HE2 GLN A 12 0.210 -1.044 16.304 1.00 0.00 H ATOM 183 2HE2 GLN A 12 -1.187 -0.675 17.261 1.00 0.00 H ATOM 184 N VAL A 13 -0.506 -3.064 10.225 1.00 0.00 N ATOM 185 CA VAL A 13 -0.365 -4.455 9.827 1.00 0.00 C ATOM 186 C VAL A 13 0.367 -4.524 8.486 1.00 0.00 C ATOM 187 O VAL A 13 0.301 -3.589 7.689 1.00 0.00 O ATOM 188 CB VAL A 13 -1.736 -5.133 9.796 1.00 0.00 C ATOM 189 CG1 VAL A 13 -1.782 -6.320 10.759 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.850 -4.130 10.107 1.00 0.00 C ATOM 191 H VAL A 13 -0.921 -2.469 9.538 1.00 0.00 H ATOM 192 HA VAL A 13 0.241 -4.953 10.584 1.00 0.00 H ATOM 193 HB VAL A 13 -1.899 -5.512 8.788 1.00 0.00 H ATOM 194 1HG1 VAL A 13 -1.547 -7.236 10.218 1.00 0.00 H ATOM 195 2HG1 VAL A 13 -1.053 -6.172 11.555 1.00 0.00 H ATOM 196 3HG1 VAL A 13 -2.781 -6.399 11.191 1.00 0.00 H ATOM 197 1HG2 VAL A 13 -2.720 -3.744 11.118 1.00 0.00 H ATOM 198 2HG2 VAL A 13 -2.807 -3.306 9.395 1.00 0.00 H ATOM 199 3HG2 VAL A 13 -3.817 -4.626 10.030 1.00 0.00 H ATOM 200 N PRO A 14 1.067 -5.671 8.271 1.00 0.00 N ATOM 201 CA PRO A 14 1.810 -5.875 7.039 1.00 0.00 C ATOM 202 C PRO A 14 0.868 -6.192 5.876 1.00 0.00 C ATOM 203 O PRO A 14 -0.350 -6.226 6.050 1.00 0.00 O ATOM 204 CB PRO A 14 2.775 -7.008 7.346 1.00 0.00 C ATOM 205 CG PRO A 14 2.222 -7.705 8.579 1.00 0.00 C ATOM 206 CD PRO A 14 1.167 -6.800 9.192 1.00 0.00 C ATOM 207 HA PRO A 14 2.291 -5.037 6.781 1.00 0.00 H ATOM 208 1HB PRO A 14 2.847 -7.699 6.507 1.00 0.00 H ATOM 209 2HB PRO A 14 3.779 -6.626 7.531 1.00 0.00 H ATOM 210 1HG PRO A 14 1.790 -8.670 8.311 1.00 0.00 H ATOM 211 2HG PRO A 14 3.020 -7.901 9.296 1.00 0.00 H ATOM 212 1HD PRO A 14 0.212 -7.316 9.292 1.00 0.00 H ATOM 213 2HD PRO A 14 1.458 -6.472 10.190 1.00 0.00 H ATOM 214 N CYS A 15 1.466 -6.415 4.715 1.00 0.00 N ATOM 215 CA CYS A 15 0.695 -6.727 3.523 1.00 0.00 C ATOM 216 C CYS A 15 0.604 -8.249 3.396 1.00 0.00 C ATOM 217 O CYS A 15 1.624 -8.932 3.314 1.00 0.00 O ATOM 218 CB CYS A 15 1.302 -6.085 2.274 1.00 0.00 C ATOM 219 SG CYS A 15 0.541 -4.495 1.783 1.00 0.00 S ATOM 220 H CYS A 15 2.457 -6.385 4.582 1.00 0.00 H ATOM 221 HA CYS A 15 -0.292 -6.290 3.667 1.00 0.00 H ATOM 222 1HB CYS A 15 2.366 -5.925 2.445 1.00 0.00 H ATOM 223 2HB CYS A 15 1.214 -6.786 1.444 1.00 0.00 H ATOM 224 N CYS A 16 -0.629 -8.736 3.384 1.00 0.00 N ATOM 225 CA CYS A 16 -0.867 -10.165 3.267 1.00 0.00 C ATOM 226 C CYS A 16 -0.081 -10.686 2.063 1.00 0.00 C ATOM 227 O CYS A 16 0.288 -11.858 2.019 1.00 0.00 O ATOM 228 CB CYS A 16 -2.360 -10.482 3.157 1.00 0.00 C ATOM 229 SG CYS A 16 -3.082 -11.297 4.627 1.00 0.00 S ATOM 230 H CYS A 16 -1.453 -8.174 3.451 1.00 0.00 H ATOM 231 HA CYS A 16 -0.506 -10.618 4.191 1.00 0.00 H ATOM 232 1HB CYS A 16 -2.901 -9.554 2.971 1.00 0.00 H ATOM 233 2HB CYS A 16 -2.517 -11.122 2.290 1.00 0.00 H ATOM 234 N ASP A 17 0.149 -9.791 1.114 1.00 0.00 N ATOM 235 CA ASP A 17 0.884 -10.146 -0.088 1.00 0.00 C ATOM 236 C ASP A 17 2.361 -9.795 0.100 1.00 0.00 C ATOM 237 O ASP A 17 2.713 -8.623 0.230 1.00 0.00 O ATOM 238 CB ASP A 17 0.364 -9.369 -1.300 1.00 0.00 C ATOM 239 CG ASP A 17 -0.901 -9.944 -1.942 1.00 0.00 C ATOM 240 OD1 ASP A 17 -1.046 -11.185 -1.898 1.00 0.00 O ATOM 241 OD2 ASP A 17 -1.694 -9.128 -2.461 1.00 0.00 O ATOM 242 H ASP A 17 -0.155 -8.839 1.158 1.00 0.00 H ATOM 243 HA ASP A 17 0.722 -11.216 -0.217 1.00 0.00 H ATOM 244 1HB ASP A 17 0.165 -8.342 -0.997 1.00 0.00 H ATOM 245 2HB ASP A 17 1.151 -9.333 -2.053 1.00 0.00 H ATOM 246 N PRO A 18 3.207 -10.860 0.107 1.00 0.00 N ATOM 247 CA PRO A 18 4.639 -10.676 0.277 1.00 0.00 C ATOM 248 C PRO A 18 5.278 -10.133 -1.003 1.00 0.00 C ATOM 249 O PRO A 18 6.318 -9.480 -0.953 1.00 0.00 O ATOM 250 CB PRO A 18 5.168 -12.046 0.670 1.00 0.00 C ATOM 251 CG PRO A 18 4.095 -13.041 0.255 1.00 0.00 C ATOM 252 CD PRO A 18 2.826 -12.261 -0.045 1.00 0.00 C ATOM 253 HA PRO A 18 4.820 -9.992 0.984 1.00 0.00 H ATOM 254 1HB PRO A 18 6.112 -12.259 0.169 1.00 0.00 H ATOM 255 2HB PRO A 18 5.356 -12.099 1.743 1.00 0.00 H ATOM 256 1HG PRO A 18 4.416 -13.602 -0.623 1.00 0.00 H ATOM 257 2HG PRO A 18 3.920 -13.766 1.049 1.00 0.00 H ATOM 258 1HD PRO A 18 2.463 -12.465 -1.051 1.00 0.00 H ATOM 259 2HD PRO A 18 2.025 -12.530 0.644 1.00 0.00 H ATOM 260 N ALA A 19 4.627 -10.424 -2.120 1.00 0.00 N ATOM 261 CA ALA A 19 5.119 -9.973 -3.411 1.00 0.00 C ATOM 262 C ALA A 19 4.638 -8.543 -3.663 1.00 0.00 C ATOM 263 O ALA A 19 4.785 -8.021 -4.768 1.00 0.00 O ATOM 264 CB ALA A 19 4.657 -10.944 -4.500 1.00 0.00 C ATOM 265 H ALA A 19 3.781 -10.956 -2.152 1.00 0.00 H ATOM 266 HA ALA A 19 6.208 -9.981 -3.372 1.00 0.00 H ATOM 267 1HB ALA A 19 5.479 -11.132 -5.191 1.00 0.00 H ATOM 268 2HB ALA A 19 4.345 -11.883 -4.042 1.00 0.00 H ATOM 269 3HB ALA A 19 3.819 -10.508 -5.044 1.00 0.00 H ATOM 270 N ALA A 20 4.076 -7.949 -2.621 1.00 0.00 N ATOM 271 CA ALA A 20 3.574 -6.589 -2.716 1.00 0.00 C ATOM 272 C ALA A 20 4.586 -5.631 -2.086 1.00 0.00 C ATOM 273 O ALA A 20 5.425 -6.045 -1.289 1.00 0.00 O ATOM 274 CB ALA A 20 2.198 -6.505 -2.051 1.00 0.00 C ATOM 275 H ALA A 20 3.961 -8.380 -1.727 1.00 0.00 H ATOM 276 HA ALA A 20 3.467 -6.348 -3.774 1.00 0.00 H ATOM 277 1HB ALA A 20 1.473 -6.114 -2.764 1.00 0.00 H ATOM 278 2HB ALA A 20 1.890 -7.498 -1.726 1.00 0.00 H ATOM 279 3HB ALA A 20 2.252 -5.841 -1.188 1.00 0.00 H ATOM 280 N THR A 21 4.473 -4.366 -2.468 1.00 0.00 N ATOM 281 CA THR A 21 5.368 -3.346 -1.949 1.00 0.00 C ATOM 282 C THR A 21 4.587 -2.079 -1.600 1.00 0.00 C ATOM 283 O THR A 21 4.120 -1.368 -2.489 1.00 0.00 O ATOM 284 CB THR A 21 6.471 -3.115 -2.985 1.00 0.00 C ATOM 285 OG1 THR A 21 7.659 -3.552 -2.332 1.00 0.00 O ATOM 286 CG2 THR A 21 6.719 -1.628 -3.253 1.00 0.00 C ATOM 287 H THR A 21 3.788 -4.038 -3.117 1.00 0.00 H ATOM 288 HA THR A 21 5.810 -3.714 -1.024 1.00 0.00 H ATOM 289 HB THR A 21 6.253 -3.646 -3.912 1.00 0.00 H ATOM 290 HG1 THR A 21 8.011 -4.374 -2.779 1.00 0.00 H ATOM 291 1HG2 THR A 21 5.947 -1.246 -3.921 1.00 0.00 H ATOM 292 2HG2 THR A 21 6.689 -1.079 -2.312 1.00 0.00 H ATOM 293 3HG2 THR A 21 7.697 -1.501 -3.717 1.00 0.00 H ATOM 294 N CYS A 22 4.468 -1.834 -0.303 1.00 0.00 N ATOM 295 CA CYS A 22 3.751 -0.665 0.175 1.00 0.00 C ATOM 296 C CYS A 22 4.525 0.583 -0.256 1.00 0.00 C ATOM 297 O CYS A 22 5.408 1.050 0.461 1.00 0.00 O ATOM 298 CB CYS A 22 3.541 -0.710 1.690 1.00 0.00 C ATOM 299 SG CYS A 22 2.636 0.722 2.382 1.00 0.00 S ATOM 300 H CYS A 22 4.851 -2.417 0.414 1.00 0.00 H ATOM 301 HA CYS A 22 2.766 -0.689 -0.290 1.00 0.00 H ATOM 302 1HB CYS A 22 2.997 -1.620 1.940 1.00 0.00 H ATOM 303 2HB CYS A 22 4.514 -0.777 2.176 1.00 0.00 H ATOM 304 N TYR A 23 4.164 1.089 -1.427 1.00 0.00 N ATOM 305 CA TYR A 23 4.812 2.272 -1.963 1.00 0.00 C ATOM 306 C TYR A 23 3.787 3.362 -2.285 1.00 0.00 C ATOM 307 O TYR A 23 2.614 3.067 -2.513 1.00 0.00 O ATOM 308 CB TYR A 23 5.494 1.831 -3.259 1.00 0.00 C ATOM 309 CG TYR A 23 4.727 2.215 -4.527 1.00 0.00 C ATOM 310 CD1 TYR A 23 5.244 3.167 -5.383 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.521 1.611 -4.815 1.00 0.00 C ATOM 312 CE1 TYR A 23 4.523 3.529 -6.576 1.00 0.00 C ATOM 313 CE2 TYR A 23 2.800 1.972 -6.008 1.00 0.00 C ATOM 314 CZ TYR A 23 3.336 2.913 -6.829 1.00 0.00 C ATOM 315 OH TYR A 23 2.656 3.255 -7.956 1.00 0.00 O ATOM 316 H TYR A 23 3.444 0.703 -2.005 1.00 0.00 H ATOM 317 HA TYR A 23 5.505 2.648 -1.208 1.00 0.00 H ATOM 318 1HB TYR A 23 6.491 2.269 -3.303 1.00 0.00 H ATOM 319 2HB TYR A 23 5.622 0.749 -3.240 1.00 0.00 H ATOM 320 HD1 TYR A 23 6.197 3.644 -5.156 1.00 0.00 H ATOM 321 HD2 TYR A 23 3.113 0.859 -4.138 1.00 0.00 H ATOM 322 HE1 TYR A 23 4.919 4.279 -7.261 1.00 0.00 H ATOM 323 HE2 TYR A 23 1.846 1.503 -6.246 1.00 0.00 H ATOM 324 HH TYR A 23 3.205 3.880 -8.511 1.00 0.00 H ATOM 325 N CYS A 24 4.266 4.597 -2.294 1.00 0.00 N ATOM 326 CA CYS A 24 3.406 5.731 -2.585 1.00 0.00 C ATOM 327 C CYS A 24 3.776 6.274 -3.966 1.00 0.00 C ATOM 328 O CYS A 24 4.944 6.558 -4.233 1.00 0.00 O ATOM 329 CB CYS A 24 3.504 6.809 -1.502 1.00 0.00 C ATOM 330 SG CYS A 24 3.896 6.180 0.172 1.00 0.00 S ATOM 331 H CYS A 24 5.221 4.828 -2.108 1.00 0.00 H ATOM 332 HA CYS A 24 2.381 5.357 -2.577 1.00 0.00 H ATOM 333 1HB CYS A 24 4.271 7.527 -1.794 1.00 0.00 H ATOM 334 2HB CYS A 24 2.560 7.349 -1.460 1.00 0.00 H ATOM 335 N ARG A 25 2.762 6.403 -4.808 1.00 0.00 N ATOM 336 CA ARG A 25 2.967 6.908 -6.155 1.00 0.00 C ATOM 337 C ARG A 25 3.315 8.397 -6.118 1.00 0.00 C ATOM 338 O ARG A 25 4.263 8.834 -6.767 1.00 0.00 O ATOM 339 CB ARG A 25 1.717 6.704 -7.015 1.00 0.00 C ATOM 340 CG ARG A 25 1.935 7.237 -8.432 1.00 0.00 C ATOM 341 CD ARG A 25 1.756 8.757 -8.480 1.00 0.00 C ATOM 342 NE ARG A 25 0.721 9.174 -7.508 1.00 0.00 N ATOM 343 CZ ARG A 25 -0.505 9.596 -7.851 1.00 0.00 C ATOM 344 NH1 ARG A 25 -0.855 9.658 -9.142 1.00 0.00 N ATOM 345 NH2 ARG A 25 -1.378 9.956 -6.901 1.00 0.00 N ATOM 346 H ARG A 25 1.815 6.170 -4.583 1.00 0.00 H ATOM 347 HA ARG A 25 3.796 6.321 -6.549 1.00 0.00 H ATOM 348 1HB ARG A 25 1.469 5.643 -7.056 1.00 0.00 H ATOM 349 2HB ARG A 25 0.869 7.213 -6.557 1.00 0.00 H ATOM 350 1HG ARG A 25 2.936 6.975 -8.775 1.00 0.00 H ATOM 351 2HG ARG A 25 1.231 6.763 -9.116 1.00 0.00 H ATOM 352 1HD ARG A 25 2.700 9.250 -8.253 1.00 0.00 H ATOM 353 2HD ARG A 25 1.469 9.066 -9.485 1.00 0.00 H ATOM 354 HE ARG A 25 0.950 9.140 -6.536 1.00 0.00 H ATOM 355 1HH1 ARG A 25 -0.202 9.390 -9.851 1.00 0.00 H ATOM 356 2HH1 ARG A 25 -1.770 9.974 -9.398 1.00 0.00 H ATOM 357 1HH2 ARG A 25 -1.116 9.909 -5.937 1.00 0.00 H ATOM 358 2HH2 ARG A 25 -2.292 10.270 -7.156 1.00 0.00 H ATOM 359 N PHE A 26 2.526 9.136 -5.350 1.00 0.00 N ATOM 360 CA PHE A 26 2.739 10.568 -5.219 1.00 0.00 C ATOM 361 C PHE A 26 3.679 10.878 -4.052 1.00 0.00 C ATOM 362 O PHE A 26 4.469 10.028 -3.644 1.00 0.00 O ATOM 363 CB PHE A 26 1.374 11.199 -4.940 1.00 0.00 C ATOM 364 CG PHE A 26 1.184 12.578 -5.576 1.00 0.00 C ATOM 365 CD1 PHE A 26 2.267 13.286 -5.998 1.00 0.00 C ATOM 366 CD2 PHE A 26 -0.065 13.096 -5.719 1.00 0.00 C ATOM 367 CE1 PHE A 26 2.090 14.566 -6.588 1.00 0.00 C ATOM 368 CE2 PHE A 26 -0.240 14.374 -6.309 1.00 0.00 C ATOM 369 CZ PHE A 26 0.841 15.083 -6.731 1.00 0.00 C ATOM 370 H PHE A 26 1.757 8.774 -4.825 1.00 0.00 H ATOM 371 HA PHE A 26 3.191 10.915 -6.148 1.00 0.00 H ATOM 372 1HB PHE A 26 0.595 10.531 -5.307 1.00 0.00 H ATOM 373 2HB PHE A 26 1.238 11.286 -3.862 1.00 0.00 H ATOM 374 HD1 PHE A 26 3.268 12.872 -5.883 1.00 0.00 H ATOM 375 HD2 PHE A 26 -0.932 12.528 -5.381 1.00 0.00 H ATOM 376 HE1 PHE A 26 2.957 15.134 -6.926 1.00 0.00 H ATOM 377 HE2 PHE A 26 -1.242 14.789 -6.424 1.00 0.00 H ATOM 378 HZ PHE A 26 0.706 16.066 -7.184 1.00 0.00 H ATOM 379 N PHE A 27 3.562 12.098 -3.548 1.00 0.00 N ATOM 380 CA PHE A 27 4.391 12.530 -2.436 1.00 0.00 C ATOM 381 C PHE A 27 3.873 11.963 -1.112 1.00 0.00 C ATOM 382 O PHE A 27 4.528 11.126 -0.493 1.00 0.00 O ATOM 383 CB PHE A 27 4.313 14.058 -2.388 1.00 0.00 C ATOM 384 CG PHE A 27 5.663 14.743 -2.170 1.00 0.00 C ATOM 385 CD1 PHE A 27 6.424 15.102 -3.239 1.00 0.00 C ATOM 386 CD2 PHE A 27 6.104 14.993 -0.908 1.00 0.00 C ATOM 387 CE1 PHE A 27 7.677 15.739 -3.038 1.00 0.00 C ATOM 388 CE2 PHE A 27 7.358 15.629 -0.706 1.00 0.00 C ATOM 389 CZ PHE A 27 8.117 15.988 -1.775 1.00 0.00 C ATOM 390 H PHE A 27 2.917 12.783 -3.885 1.00 0.00 H ATOM 391 HA PHE A 27 5.399 12.158 -2.620 1.00 0.00 H ATOM 392 1HB PHE A 27 3.881 14.419 -3.321 1.00 0.00 H ATOM 393 2HB PHE A 27 3.635 14.352 -1.587 1.00 0.00 H ATOM 394 HD1 PHE A 27 6.071 14.903 -4.251 1.00 0.00 H ATOM 395 HD2 PHE A 27 5.494 14.705 -0.052 1.00 0.00 H ATOM 396 HE1 PHE A 27 8.286 16.027 -3.894 1.00 0.00 H ATOM 397 HE2 PHE A 27 7.710 15.829 0.306 1.00 0.00 H ATOM 398 HZ PHE A 27 9.080 16.477 -1.620 1.00 0.00 H ATOM 399 N ASN A 28 2.702 12.443 -0.717 1.00 0.00 N ATOM 400 CA ASN A 28 2.089 11.995 0.520 1.00 0.00 C ATOM 401 C ASN A 28 0.569 11.978 0.355 1.00 0.00 C ATOM 402 O ASN A 28 -0.129 12.831 0.900 1.00 0.00 O ATOM 403 CB ASN A 28 2.428 12.938 1.677 1.00 0.00 C ATOM 404 CG ASN A 28 2.345 12.212 3.020 1.00 0.00 C ATOM 405 OD1 ASN A 28 1.298 12.115 3.639 1.00 0.00 O ATOM 406 ND2 ASN A 28 3.504 11.708 3.435 1.00 0.00 N ATOM 407 H ASN A 28 2.177 13.124 -1.227 1.00 0.00 H ATOM 408 HA ASN A 28 2.500 11.002 0.701 1.00 0.00 H ATOM 409 1HB ASN A 28 3.431 13.342 1.539 1.00 0.00 H ATOM 410 2HB ASN A 28 1.741 13.785 1.673 1.00 0.00 H ATOM 411 1HD2 ASN A 28 4.327 11.824 2.880 1.00 0.00 H ATOM 412 2HD2 ASN A 28 3.552 11.215 4.304 1.00 0.00 H ATOM 413 N ALA A 29 0.100 10.995 -0.400 1.00 0.00 N ATOM 414 CA ALA A 29 -1.326 10.855 -0.645 1.00 0.00 C ATOM 415 C ALA A 29 -1.667 9.374 -0.815 1.00 0.00 C ATOM 416 O ALA A 29 -2.057 8.708 0.144 1.00 0.00 O ATOM 417 CB ALA A 29 -1.719 11.687 -1.868 1.00 0.00 C ATOM 418 H ALA A 29 0.673 10.304 -0.840 1.00 0.00 H ATOM 419 HA ALA A 29 -1.852 11.242 0.228 1.00 0.00 H ATOM 420 1HB ALA A 29 -1.642 12.747 -1.625 1.00 0.00 H ATOM 421 2HB ALA A 29 -1.050 11.454 -2.696 1.00 0.00 H ATOM 422 3HB ALA A 29 -2.744 11.454 -2.152 1.00 0.00 H ATOM 423 N PHE A 30 -1.508 8.899 -2.042 1.00 0.00 N ATOM 424 CA PHE A 30 -1.794 7.508 -2.349 1.00 0.00 C ATOM 425 C PHE A 30 -0.593 6.616 -2.025 1.00 0.00 C ATOM 426 O PHE A 30 0.497 6.821 -2.557 1.00 0.00 O ATOM 427 CB PHE A 30 -2.079 7.432 -3.851 1.00 0.00 C ATOM 428 CG PHE A 30 -3.453 7.974 -4.251 1.00 0.00 C ATOM 429 CD1 PHE A 30 -4.477 7.114 -4.500 1.00 0.00 C ATOM 430 CD2 PHE A 30 -3.651 9.315 -4.359 1.00 0.00 C ATOM 431 CE1 PHE A 30 -5.752 7.617 -4.871 1.00 0.00 C ATOM 432 CE2 PHE A 30 -4.926 9.818 -4.731 1.00 0.00 C ATOM 433 CZ PHE A 30 -5.950 8.958 -4.979 1.00 0.00 C ATOM 434 H PHE A 30 -1.191 9.447 -2.816 1.00 0.00 H ATOM 435 HA PHE A 30 -2.644 7.208 -1.735 1.00 0.00 H ATOM 436 1HB PHE A 30 -1.311 7.989 -4.386 1.00 0.00 H ATOM 437 2HB PHE A 30 -2.002 6.393 -4.172 1.00 0.00 H ATOM 438 HD1 PHE A 30 -4.320 6.039 -4.413 1.00 0.00 H ATOM 439 HD2 PHE A 30 -2.830 10.004 -4.160 1.00 0.00 H ATOM 440 HE1 PHE A 30 -6.573 6.928 -5.070 1.00 0.00 H ATOM 441 HE2 PHE A 30 -5.083 10.893 -4.817 1.00 0.00 H ATOM 442 HZ PHE A 30 -6.928 9.344 -5.264 1.00 0.00 H ATOM 443 N CYS A 31 -0.835 5.648 -1.155 1.00 0.00 N ATOM 444 CA CYS A 31 0.213 4.724 -0.753 1.00 0.00 C ATOM 445 C CYS A 31 -0.417 3.347 -0.537 1.00 0.00 C ATOM 446 O CYS A 31 -1.233 3.168 0.367 1.00 0.00 O ATOM 447 CB CYS A 31 0.952 5.215 0.494 1.00 0.00 C ATOM 448 SG CYS A 31 2.694 4.668 0.618 1.00 0.00 S ATOM 449 H CYS A 31 -1.725 5.488 -0.727 1.00 0.00 H ATOM 450 HA CYS A 31 0.934 4.696 -1.569 1.00 0.00 H ATOM 451 1HB CYS A 31 0.926 6.304 0.509 1.00 0.00 H ATOM 452 2HB CYS A 31 0.414 4.871 1.377 1.00 0.00 H ATOM 453 N TYR A 32 -0.015 2.409 -1.382 1.00 0.00 N ATOM 454 CA TYR A 32 -0.531 1.052 -1.295 1.00 0.00 C ATOM 455 C TYR A 32 0.546 0.032 -1.669 1.00 0.00 C ATOM 456 O TYR A 32 1.676 0.403 -1.982 1.00 0.00 O ATOM 457 CB TYR A 32 -1.671 0.969 -2.312 1.00 0.00 C ATOM 458 CG TYR A 32 -1.556 1.975 -3.460 1.00 0.00 C ATOM 459 CD1 TYR A 32 -2.610 2.820 -3.744 1.00 0.00 C ATOM 460 CD2 TYR A 32 -0.400 2.037 -4.211 1.00 0.00 C ATOM 461 CE1 TYR A 32 -2.502 3.767 -4.823 1.00 0.00 C ATOM 462 CE2 TYR A 32 -0.293 2.983 -5.290 1.00 0.00 C ATOM 463 CZ TYR A 32 -1.349 3.801 -5.543 1.00 0.00 C ATOM 464 OH TYR A 32 -1.247 4.695 -6.563 1.00 0.00 O ATOM 465 H TYR A 32 0.648 2.563 -2.114 1.00 0.00 H ATOM 466 HA TYR A 32 -0.846 0.878 -0.266 1.00 0.00 H ATOM 467 1HB TYR A 32 -1.700 -0.039 -2.727 1.00 0.00 H ATOM 468 2HB TYR A 32 -2.617 1.129 -1.795 1.00 0.00 H ATOM 469 HD1 TYR A 32 -3.523 2.771 -3.151 1.00 0.00 H ATOM 470 HD2 TYR A 32 0.432 1.369 -3.986 1.00 0.00 H ATOM 471 HE1 TYR A 32 -3.326 4.440 -5.058 1.00 0.00 H ATOM 472 HE2 TYR A 32 0.615 3.041 -5.891 1.00 0.00 H ATOM 473 HH TYR A 32 -0.448 4.483 -7.126 1.00 0.00 H ATOM 474 N CYS A 33 0.157 -1.234 -1.623 1.00 0.00 N ATOM 475 CA CYS A 33 1.075 -2.311 -1.952 1.00 0.00 C ATOM 476 C CYS A 33 1.031 -2.535 -3.465 1.00 0.00 C ATOM 477 O CYS A 33 -0.018 -2.868 -4.016 1.00 0.00 O ATOM 478 CB CYS A 33 0.750 -3.589 -1.176 1.00 0.00 C ATOM 479 SG CYS A 33 1.747 -3.843 0.337 1.00 0.00 S ATOM 480 H CYS A 33 -0.764 -1.527 -1.367 1.00 0.00 H ATOM 481 HA CYS A 33 2.066 -1.984 -1.638 1.00 0.00 H ATOM 482 1HB CYS A 33 -0.305 -3.571 -0.901 1.00 0.00 H ATOM 483 2HB CYS A 33 0.893 -4.444 -1.837 1.00 0.00 H ATOM 484 N ARG A 34 2.181 -2.342 -4.093 1.00 0.00 N ATOM 485 CA ARG A 34 2.285 -2.518 -5.532 1.00 0.00 C ATOM 486 C ARG A 34 3.111 -3.765 -5.855 1.00 0.00 C ATOM 487 O ARG A 34 4.021 -4.121 -5.109 1.00 0.00 O ATOM 488 CB ARG A 34 2.935 -1.300 -6.191 1.00 0.00 C ATOM 489 CG ARG A 34 3.201 -1.555 -7.676 1.00 0.00 C ATOM 490 CD ARG A 34 1.889 -1.704 -8.449 1.00 0.00 C ATOM 491 NE ARG A 34 2.042 -2.721 -9.513 1.00 0.00 N ATOM 492 CZ ARG A 34 1.831 -4.032 -9.335 1.00 0.00 C ATOM 493 NH1 ARG A 34 1.456 -4.493 -8.133 1.00 0.00 N ATOM 494 NH2 ARG A 34 1.993 -4.883 -10.357 1.00 0.00 N ATOM 495 H ARG A 34 3.028 -2.071 -3.638 1.00 0.00 H ATOM 496 HA ARG A 34 1.257 -2.629 -5.876 1.00 0.00 H ATOM 497 1HB ARG A 34 2.287 -0.431 -6.078 1.00 0.00 H ATOM 498 2HB ARG A 34 3.872 -1.065 -5.686 1.00 0.00 H ATOM 499 1HG ARG A 34 3.782 -0.732 -8.091 1.00 0.00 H ATOM 500 2HG ARG A 34 3.800 -2.459 -7.792 1.00 0.00 H ATOM 501 1HD ARG A 34 1.087 -1.993 -7.770 1.00 0.00 H ATOM 502 2HD ARG A 34 1.607 -0.747 -8.889 1.00 0.00 H ATOM 503 HE ARG A 34 2.320 -2.412 -10.423 1.00 0.00 H ATOM 504 1HH1 ARG A 34 1.336 -3.859 -7.370 1.00 0.00 H ATOM 505 2HH1 ARG A 34 1.299 -5.472 -8.000 1.00 0.00 H ATOM 506 1HH2 ARG A 34 2.272 -4.540 -11.254 1.00 0.00 H ATOM 507 2HH2 ARG A 34 1.835 -5.861 -10.224 1.00 0.00 H TER END