HEADER INHIBITOR/HORMONE 16-APR-99 1QBF TITLE NMR SOLUTION STRUCTURE OF PORCINE PEPTIDE YY COMPND MOL_ID: 1; COMPND 2 MOLECULE: PEPTIDE YY; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: PORCINE PYY; COMPND 5 SYNONYM: PYY; COMPND 6 ENGINEERED: YES; COMPND 7 OTHER_DETAILS: SYNTHETIC SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: PORCINE SEQUENCE KEYWDS PP-FOLD, PANCREATIC HORMONE, , INHIBITOR/HORMONE COMPLEX EXPDTA SOLUTION NMR AUTHOR D.A.KEIRE,M.KOBAYASHI,T.E.SOLOMON,J.R.REEVE JR. REVDAT 2 24-FEB-09 1QBF 1 VERSN REVDAT 1 16-AUG-00 1QBF 0 JRNL AUTH D.A.KEIRE,M.KOBAYASHI,T.E.SOLOMON,J.R.REEVE JRNL TITL SOLUTION STRUCTURE OF MONOMERIC PEPTIDE YY JRNL TITL 2 SUPPORTS THE FUNCTIONAL SIGNIFICANCE OF THE JRNL TITL 3 PP-FOLD. JRNL REF BIOCHEMISTRY V. 39 9935 2000 JRNL REFN ISSN 0006-2960 JRNL PMID 10933813 JRNL DOI 10.1021/BI992576A REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR VERSION 3.0 REMARK 3 AUTHORS : BRUNGER, ET AL. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURE IS BASED ON 396 NOE REMARK 3 DERIVED RESTRAINTS INCLUDING 9 HYDROGEN BONDS INTERPROTON REMARK 3 DISTANCES REMARK 4 REMARK 4 1QBF COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 28-APR-99. REMARK 100 THE RCSB ID CODE IS RCSB009040. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 5.5 REMARK 210 IONIC STRENGTH : 0.15 REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : 1 MM PYY, 0.15 M KCL, PH 5.5 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : UNITYPLUS REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR VERSION 3.0 REMARK 210 METHOD USED : DISTANCE GEOMETRY SIMULATED REMARK 210 ANNEALING MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 200 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 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: 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 LEU A 30 OE1 GLN A 34 2.19 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 ALA A 3 -139.65 -83.42 REMARK 500 ALA A 7 149.02 60.84 REMARK 500 PRO A 8 -92.78 -84.23 REMARK 500 GLU A 10 -19.56 164.99 REMARK 500 SER A 13 -144.58 -167.70 REMARK 500 GLU A 16 -62.95 52.42 REMARK 500 SER A 18 87.43 91.00 REMARK 500 ARG A 19 40.16 35.60 REMARK 500 TYR A 20 28.36 42.96 REMARK 500 LEU A 24 -30.28 -34.83 REMARK 500 HIS A 26 -59.20 -22.88 REMARK 500 TYR A 27 -87.84 -29.11 REMARK 500 LEU A 30 -33.69 -135.86 REMARK 500 THR A 32 -89.04 -40.50 REMARK 500 ARG A 35 156.20 58.57 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 25 0.17 SIDE_CHAIN REMARK 500 ARG A 33 0.26 SIDE_CHAIN REMARK 500 ARG A 35 0.31 SIDE_CHAIN 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 NH2 A 37 DBREF 1QBF A 1 36 UNP P68005 PYY_PIG 1 36 SEQRES 1 A 37 TYR PRO ALA LYS PRO GLU ALA PRO GLY GLU ASP ALA SER SEQRES 2 A 37 PRO GLU GLU LEU SER ARG TYR TYR ALA SER LEU ARG HIS SEQRES 3 A 37 TYR LEU ASN LEU VAL THR ARG GLN ARG TYR NH2 HET NH2 A 37 3 HETNAM NH2 AMINO GROUP FORMUL 1 NH2 H2 N HELIX 1 1 ALA A 22 LEU A 24 5 3 HELIX 2 2 ARG A 25 VAL A 31 1 7 LINK C TYR A 36 N NH2 A 37 1555 1555 1.30 SITE 1 AC1 1 TYR A 36 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 ATOM 1 N TYR A 1 -13.444 5.449 1.298 1.00 0.00 N ATOM 2 CA TYR A 1 -12.042 5.091 1.655 1.00 0.00 C ATOM 3 C TYR A 1 -11.215 4.918 0.368 1.00 0.00 C ATOM 4 O TYR A 1 -11.291 3.898 -0.282 1.00 0.00 O ATOM 5 CB TYR A 1 -12.047 3.797 2.464 1.00 0.00 C ATOM 6 CG TYR A 1 -11.127 3.960 3.647 1.00 0.00 C ATOM 7 CD1 TYR A 1 -9.752 3.748 3.500 1.00 0.00 C ATOM 8 CD2 TYR A 1 -11.650 4.332 4.891 1.00 0.00 C ATOM 9 CE1 TYR A 1 -8.899 3.905 4.598 1.00 0.00 C ATOM 10 CE2 TYR A 1 -10.798 4.490 5.989 1.00 0.00 C ATOM 11 CZ TYR A 1 -9.421 4.276 5.843 1.00 0.00 C ATOM 12 OH TYR A 1 -8.580 4.434 6.925 1.00 0.00 O ATOM 13 H1 TYR A 1 -13.445 6.309 0.714 1.00 0.00 H ATOM 14 H2 TYR A 1 -13.990 5.618 2.167 1.00 0.00 H ATOM 15 H3 TYR A 1 -13.875 4.668 0.762 1.00 0.00 H ATOM 16 HA TYR A 1 -11.615 5.878 2.257 1.00 0.00 H ATOM 17 HB2 TYR A 1 -13.051 3.595 2.811 1.00 0.00 H ATOM 18 HB3 TYR A 1 -11.708 2.981 1.850 1.00 0.00 H ATOM 19 HD1 TYR A 1 -9.348 3.464 2.540 1.00 0.00 H ATOM 20 HD2 TYR A 1 -12.711 4.496 5.003 1.00 0.00 H ATOM 21 HE1 TYR A 1 -7.837 3.739 4.485 1.00 0.00 H ATOM 22 HE2 TYR A 1 -11.201 4.777 6.949 1.00 0.00 H ATOM 23 HH TYR A 1 -8.295 5.351 6.947 1.00 0.00 H ATOM 24 N PRO A 2 -10.470 5.947 0.034 1.00 0.00 N ATOM 25 CA PRO A 2 -9.628 5.991 -1.173 1.00 0.00 C ATOM 26 C PRO A 2 -8.258 5.365 -0.913 1.00 0.00 C ATOM 27 O PRO A 2 -8.019 4.749 0.105 1.00 0.00 O ATOM 28 CB PRO A 2 -9.457 7.487 -1.431 1.00 0.00 C ATOM 29 CG PRO A 2 -9.683 8.186 -0.070 1.00 0.00 C ATOM 30 CD PRO A 2 -10.407 7.172 0.833 1.00 0.00 C ATOM 31 HA PRO A 2 -10.119 5.523 -2.009 1.00 0.00 H ATOM 32 HB2 PRO A 2 -8.459 7.688 -1.797 1.00 0.00 H ATOM 33 HB3 PRO A 2 -10.192 7.830 -2.142 1.00 0.00 H ATOM 34 HG2 PRO A 2 -8.730 8.457 0.366 1.00 0.00 H ATOM 35 HG3 PRO A 2 -10.296 9.064 -0.199 1.00 0.00 H ATOM 36 HD2 PRO A 2 -9.840 6.993 1.735 1.00 0.00 H ATOM 37 HD3 PRO A 2 -11.402 7.507 1.065 1.00 0.00 H ATOM 38 N ALA A 3 -7.362 5.529 -1.845 1.00 0.00 N ATOM 39 CA ALA A 3 -6.002 4.961 -1.708 1.00 0.00 C ATOM 40 C ALA A 3 -5.138 5.901 -0.884 1.00 0.00 C ATOM 41 O ALA A 3 -5.577 6.466 0.098 1.00 0.00 O ATOM 42 CB ALA A 3 -5.390 4.811 -3.103 1.00 0.00 C ATOM 43 H ALA A 3 -7.590 6.023 -2.649 1.00 0.00 H ATOM 44 HA ALA A 3 -6.057 4.004 -1.227 1.00 0.00 H ATOM 45 HB1 ALA A 3 -4.730 5.639 -3.299 1.00 0.00 H ATOM 46 HB2 ALA A 3 -6.169 4.812 -3.835 1.00 0.00 H ATOM 47 HB3 ALA A 3 -4.835 3.888 -3.158 1.00 0.00 H ATOM 48 N LYS A 4 -3.902 6.067 -1.277 1.00 0.00 N ATOM 49 CA LYS A 4 -2.996 6.959 -0.538 1.00 0.00 C ATOM 50 C LYS A 4 -2.450 6.264 0.725 1.00 0.00 C ATOM 51 O LYS A 4 -2.108 6.939 1.676 1.00 0.00 O ATOM 52 CB LYS A 4 -3.758 8.236 -0.166 1.00 0.00 C ATOM 53 CG LYS A 4 -4.761 8.578 -1.284 1.00 0.00 C ATOM 54 CD LYS A 4 -4.819 10.094 -1.475 1.00 0.00 C ATOM 55 CE LYS A 4 -6.261 10.573 -1.298 1.00 0.00 C ATOM 56 NZ LYS A 4 -7.083 10.111 -2.452 1.00 0.00 N ATOM 57 H LYS A 4 -3.563 5.592 -2.060 1.00 0.00 H ATOM 58 HA LYS A 4 -2.168 7.221 -1.179 1.00 0.00 H ATOM 59 HB2 LYS A 4 -4.289 8.081 0.763 1.00 0.00 H ATOM 60 HB3 LYS A 4 -3.059 9.051 -0.050 1.00 0.00 H ATOM 61 HG2 LYS A 4 -4.450 8.103 -2.208 1.00 0.00 H ATOM 62 HG3 LYS A 4 -5.745 8.211 -1.015 1.00 0.00 H ATOM 63 HD2 LYS A 4 -4.187 10.575 -0.742 1.00 0.00 H ATOM 64 HD3 LYS A 4 -4.477 10.347 -2.467 1.00 0.00 H ATOM 65 HE2 LYS A 4 -6.665 10.168 -0.382 1.00 0.00 H ATOM 66 HE3 LYS A 4 -6.278 11.652 -1.253 1.00 0.00 H ATOM 67 HZ1 LYS A 4 -7.155 10.873 -3.155 1.00 0.00 H ATOM 68 HZ2 LYS A 4 -8.035 9.854 -2.118 1.00 0.00 H ATOM 69 HZ3 LYS A 4 -6.632 9.282 -2.888 1.00 0.00 H ATOM 70 N PRO A 5 -2.340 4.939 0.711 1.00 0.00 N ATOM 71 CA PRO A 5 -1.787 4.205 1.867 1.00 0.00 C ATOM 72 C PRO A 5 -0.274 4.415 1.927 1.00 0.00 C ATOM 73 O PRO A 5 0.457 3.928 1.088 1.00 0.00 O ATOM 74 CB PRO A 5 -2.108 2.739 1.566 1.00 0.00 C ATOM 75 CG PRO A 5 -2.298 2.649 0.037 1.00 0.00 C ATOM 76 CD PRO A 5 -2.738 4.050 -0.419 1.00 0.00 C ATOM 77 HA PRO A 5 -2.260 4.513 2.785 1.00 0.00 H ATOM 78 HB2 PRO A 5 -1.288 2.107 1.882 1.00 0.00 H ATOM 79 HB3 PRO A 5 -3.019 2.447 2.064 1.00 0.00 H ATOM 80 HG2 PRO A 5 -1.363 2.377 -0.436 1.00 0.00 H ATOM 81 HG3 PRO A 5 -3.062 1.928 -0.204 1.00 0.00 H ATOM 82 HD2 PRO A 5 -2.240 4.330 -1.339 1.00 0.00 H ATOM 83 HD3 PRO A 5 -3.811 4.067 -0.550 1.00 0.00 H ATOM 84 N GLU A 6 0.208 5.144 2.895 1.00 0.00 N ATOM 85 CA GLU A 6 1.673 5.379 2.970 1.00 0.00 C ATOM 86 C GLU A 6 2.401 4.053 2.937 1.00 0.00 C ATOM 87 O GLU A 6 3.553 3.972 2.560 1.00 0.00 O ATOM 88 CB GLU A 6 2.023 6.142 4.250 1.00 0.00 C ATOM 89 CG GLU A 6 1.797 5.238 5.465 1.00 0.00 C ATOM 90 CD GLU A 6 1.782 6.088 6.737 1.00 0.00 C ATOM 91 OE1 GLU A 6 2.653 6.931 6.871 1.00 0.00 O ATOM 92 OE2 GLU A 6 0.900 5.882 7.555 1.00 0.00 O ATOM 93 H GLU A 6 -0.387 5.541 3.558 1.00 0.00 H ATOM 94 HA GLU A 6 1.970 5.941 2.114 1.00 0.00 H ATOM 95 HB2 GLU A 6 3.060 6.446 4.215 1.00 0.00 H ATOM 96 HB3 GLU A 6 1.395 7.015 4.333 1.00 0.00 H ATOM 97 HG2 GLU A 6 0.851 4.725 5.362 1.00 0.00 H ATOM 98 HG3 GLU A 6 2.594 4.512 5.529 1.00 0.00 H ATOM 99 N ALA A 7 1.733 3.009 3.286 1.00 0.00 N ATOM 100 CA ALA A 7 2.374 1.687 3.232 1.00 0.00 C ATOM 101 C ALA A 7 3.594 1.624 4.155 1.00 0.00 C ATOM 102 O ALA A 7 4.261 2.616 4.368 1.00 0.00 O ATOM 103 CB ALA A 7 2.820 1.454 1.820 1.00 0.00 C ATOM 104 H ALA A 7 0.798 3.089 3.554 1.00 0.00 H ATOM 105 HA ALA A 7 1.662 0.943 3.496 1.00 0.00 H ATOM 106 HB1 ALA A 7 3.121 0.429 1.699 1.00 0.00 H ATOM 107 HB2 ALA A 7 3.651 2.108 1.602 1.00 0.00 H ATOM 108 HB3 ALA A 7 2.000 1.676 1.152 1.00 0.00 H ATOM 109 N PRO A 8 3.848 0.449 4.673 1.00 0.00 N ATOM 110 CA PRO A 8 4.982 0.209 5.580 1.00 0.00 C ATOM 111 C PRO A 8 6.286 -0.059 4.802 1.00 0.00 C ATOM 112 O PRO A 8 7.012 0.852 4.457 1.00 0.00 O ATOM 113 CB PRO A 8 4.551 -1.044 6.349 1.00 0.00 C ATOM 114 CG PRO A 8 3.519 -1.772 5.449 1.00 0.00 C ATOM 115 CD PRO A 8 3.012 -0.741 4.425 1.00 0.00 C ATOM 116 HA PRO A 8 5.103 1.036 6.252 1.00 0.00 H ATOM 117 HB2 PRO A 8 5.405 -1.680 6.534 1.00 0.00 H ATOM 118 HB3 PRO A 8 4.085 -0.765 7.281 1.00 0.00 H ATOM 119 HG2 PRO A 8 3.993 -2.598 4.937 1.00 0.00 H ATOM 120 HG3 PRO A 8 2.694 -2.128 6.043 1.00 0.00 H ATOM 121 HD2 PRO A 8 3.155 -1.108 3.417 1.00 0.00 H ATOM 122 HD3 PRO A 8 1.973 -0.511 4.604 1.00 0.00 H ATOM 123 N GLY A 9 6.591 -1.309 4.539 1.00 0.00 N ATOM 124 CA GLY A 9 7.839 -1.654 3.804 1.00 0.00 C ATOM 125 C GLY A 9 9.008 -1.756 4.791 1.00 0.00 C ATOM 126 O GLY A 9 8.899 -1.336 5.924 1.00 0.00 O ATOM 127 H GLY A 9 6.001 -2.022 4.827 1.00 0.00 H ATOM 128 HA2 GLY A 9 7.704 -2.599 3.306 1.00 0.00 H ATOM 129 HA3 GLY A 9 8.049 -0.893 3.083 1.00 0.00 H ATOM 130 N GLU A 10 10.129 -2.303 4.375 1.00 0.00 N ATOM 131 CA GLU A 10 11.286 -2.409 5.320 1.00 0.00 C ATOM 132 C GLU A 10 12.358 -3.386 4.801 1.00 0.00 C ATOM 133 O GLU A 10 13.492 -3.349 5.234 1.00 0.00 O ATOM 134 CB GLU A 10 10.782 -2.907 6.677 1.00 0.00 C ATOM 135 CG GLU A 10 9.726 -3.992 6.457 1.00 0.00 C ATOM 136 CD GLU A 10 9.934 -5.121 7.469 1.00 0.00 C ATOM 137 OE1 GLU A 10 10.864 -5.889 7.287 1.00 0.00 O ATOM 138 OE2 GLU A 10 9.158 -5.199 8.408 1.00 0.00 O ATOM 139 H GLU A 10 10.209 -2.632 3.453 1.00 0.00 H ATOM 140 HA GLU A 10 11.727 -1.435 5.443 1.00 0.00 H ATOM 141 HB2 GLU A 10 11.608 -3.317 7.239 1.00 0.00 H ATOM 142 HB3 GLU A 10 10.345 -2.086 7.226 1.00 0.00 H ATOM 143 HG2 GLU A 10 8.741 -3.568 6.585 1.00 0.00 H ATOM 144 HG3 GLU A 10 9.821 -4.387 5.456 1.00 0.00 H ATOM 145 N ASP A 11 12.020 -4.261 3.895 1.00 0.00 N ATOM 146 CA ASP A 11 13.030 -5.232 3.381 1.00 0.00 C ATOM 147 C ASP A 11 14.283 -4.474 2.945 1.00 0.00 C ATOM 148 O ASP A 11 15.397 -4.896 3.183 1.00 0.00 O ATOM 149 CB ASP A 11 12.451 -5.996 2.187 1.00 0.00 C ATOM 150 CG ASP A 11 12.891 -7.460 2.256 1.00 0.00 C ATOM 151 OD1 ASP A 11 13.759 -7.759 3.061 1.00 0.00 O ATOM 152 OD2 ASP A 11 12.354 -8.257 1.505 1.00 0.00 O ATOM 153 H ASP A 11 11.113 -4.287 3.558 1.00 0.00 H ATOM 154 HA ASP A 11 13.283 -5.927 4.163 1.00 0.00 H ATOM 155 HB2 ASP A 11 11.372 -5.941 2.213 1.00 0.00 H ATOM 156 HB3 ASP A 11 12.812 -5.557 1.269 1.00 0.00 H ATOM 157 N ALA A 12 14.101 -3.347 2.325 1.00 0.00 N ATOM 158 CA ALA A 12 15.255 -2.534 1.884 1.00 0.00 C ATOM 159 C ALA A 12 15.201 -1.213 2.624 1.00 0.00 C ATOM 160 O ALA A 12 16.179 -0.737 3.165 1.00 0.00 O ATOM 161 CB ALA A 12 15.165 -2.250 0.379 1.00 0.00 C ATOM 162 H ALA A 12 13.202 -3.027 2.165 1.00 0.00 H ATOM 163 HA ALA A 12 16.163 -3.049 2.112 1.00 0.00 H ATOM 164 HB1 ALA A 12 14.453 -1.451 0.207 1.00 0.00 H ATOM 165 HB2 ALA A 12 14.835 -3.136 -0.140 1.00 0.00 H ATOM 166 HB3 ALA A 12 16.131 -1.950 0.005 1.00 0.00 H ATOM 167 N SER A 13 14.046 -0.619 2.627 1.00 0.00 N ATOM 168 CA SER A 13 13.862 0.688 3.293 1.00 0.00 C ATOM 169 C SER A 13 12.338 0.902 3.356 1.00 0.00 C ATOM 170 O SER A 13 11.630 -0.076 3.485 1.00 0.00 O ATOM 171 CB SER A 13 14.578 1.724 2.428 1.00 0.00 C ATOM 172 OG SER A 13 15.851 1.224 2.040 1.00 0.00 O ATOM 173 H SER A 13 13.275 -1.039 2.162 1.00 0.00 H ATOM 174 HA SER A 13 14.281 0.665 4.289 1.00 0.00 H ATOM 175 HB2 SER A 13 13.995 1.915 1.545 1.00 0.00 H ATOM 176 HB3 SER A 13 14.699 2.637 2.989 1.00 0.00 H ATOM 177 HG SER A 13 16.107 1.662 1.225 1.00 0.00 H ATOM 178 N PRO A 14 11.821 2.111 3.220 1.00 0.00 N ATOM 179 CA PRO A 14 10.367 2.277 3.224 1.00 0.00 C ATOM 180 C PRO A 14 9.822 1.831 1.860 1.00 0.00 C ATOM 181 O PRO A 14 8.655 1.987 1.562 1.00 0.00 O ATOM 182 CB PRO A 14 10.160 3.774 3.471 1.00 0.00 C ATOM 183 CG PRO A 14 11.471 4.470 3.051 1.00 0.00 C ATOM 184 CD PRO A 14 12.565 3.385 3.057 1.00 0.00 C ATOM 185 HA PRO A 14 9.922 1.701 4.020 1.00 0.00 H ATOM 186 HB2 PRO A 14 9.334 4.137 2.875 1.00 0.00 H ATOM 187 HB3 PRO A 14 9.972 3.955 4.518 1.00 0.00 H ATOM 188 HG2 PRO A 14 11.366 4.889 2.060 1.00 0.00 H ATOM 189 HG3 PRO A 14 11.723 5.245 3.758 1.00 0.00 H ATOM 190 HD2 PRO A 14 13.095 3.403 2.118 1.00 0.00 H ATOM 191 HD3 PRO A 14 13.244 3.531 3.883 1.00 0.00 H ATOM 192 N GLU A 15 10.676 1.268 1.027 1.00 0.00 N ATOM 193 CA GLU A 15 10.236 0.805 -0.304 1.00 0.00 C ATOM 194 C GLU A 15 10.497 -0.664 -0.486 1.00 0.00 C ATOM 195 O GLU A 15 9.745 -1.315 -1.153 1.00 0.00 O ATOM 196 CB GLU A 15 10.995 1.532 -1.401 1.00 0.00 C ATOM 197 CG GLU A 15 12.456 1.085 -1.445 1.00 0.00 C ATOM 198 CD GLU A 15 13.338 2.260 -1.869 1.00 0.00 C ATOM 199 OE1 GLU A 15 13.061 3.368 -1.441 1.00 0.00 O ATOM 200 OE2 GLU A 15 14.275 2.032 -2.617 1.00 0.00 O ATOM 201 H GLU A 15 11.598 1.154 1.277 1.00 0.00 H ATOM 202 HA GLU A 15 9.199 0.979 -0.410 1.00 0.00 H ATOM 203 HB2 GLU A 15 10.544 1.284 -2.334 1.00 0.00 H ATOM 204 HB3 GLU A 15 10.948 2.587 -1.234 1.00 0.00 H ATOM 205 HG2 GLU A 15 12.759 0.742 -0.473 1.00 0.00 H ATOM 206 HG3 GLU A 15 12.562 0.283 -2.164 1.00 0.00 H ATOM 207 N GLU A 16 11.572 -1.144 0.073 1.00 0.00 N ATOM 208 CA GLU A 16 11.995 -2.568 -0.049 1.00 0.00 C ATOM 209 C GLU A 16 12.053 -3.013 -1.522 1.00 0.00 C ATOM 210 O GLU A 16 13.095 -3.383 -2.027 1.00 0.00 O ATOM 211 CB GLU A 16 11.102 -3.509 0.772 1.00 0.00 C ATOM 212 CG GLU A 16 9.795 -2.832 1.158 1.00 0.00 C ATOM 213 CD GLU A 16 8.866 -3.863 1.807 1.00 0.00 C ATOM 214 OE1 GLU A 16 9.240 -4.421 2.822 1.00 0.00 O ATOM 215 OE2 GLU A 16 7.792 -4.076 1.271 1.00 0.00 O ATOM 216 H GLU A 16 12.137 -0.543 0.573 1.00 0.00 H ATOM 217 HA GLU A 16 12.980 -2.626 0.346 1.00 0.00 H ATOM 218 HB2 GLU A 16 10.892 -4.389 0.198 1.00 0.00 H ATOM 219 HB3 GLU A 16 11.628 -3.794 1.671 1.00 0.00 H ATOM 220 HG2 GLU A 16 9.998 -2.024 1.845 1.00 0.00 H ATOM 221 HG3 GLU A 16 9.322 -2.445 0.286 1.00 0.00 H ATOM 222 N LEU A 17 10.948 -3.005 -2.196 1.00 0.00 N ATOM 223 CA LEU A 17 10.916 -3.447 -3.618 1.00 0.00 C ATOM 224 C LEU A 17 10.281 -2.395 -4.554 1.00 0.00 C ATOM 225 O LEU A 17 9.388 -2.712 -5.307 1.00 0.00 O ATOM 226 CB LEU A 17 10.107 -4.747 -3.731 1.00 0.00 C ATOM 227 CG LEU A 17 8.831 -4.668 -2.877 1.00 0.00 C ATOM 228 CD1 LEU A 17 9.201 -4.769 -1.403 1.00 0.00 C ATOM 229 CD2 LEU A 17 8.100 -3.343 -3.122 1.00 0.00 C ATOM 230 H LEU A 17 10.146 -2.735 -1.758 1.00 0.00 H ATOM 231 HA LEU A 17 11.920 -3.637 -3.933 1.00 0.00 H ATOM 232 HB2 LEU A 17 9.836 -4.911 -4.763 1.00 0.00 H ATOM 233 HB3 LEU A 17 10.712 -5.573 -3.387 1.00 0.00 H ATOM 234 HG LEU A 17 8.179 -5.491 -3.136 1.00 0.00 H ATOM 235 HD11 LEU A 17 10.260 -4.961 -1.322 1.00 0.00 H ATOM 236 HD12 LEU A 17 8.649 -5.569 -0.942 1.00 0.00 H ATOM 237 HD13 LEU A 17 8.968 -3.835 -0.908 1.00 0.00 H ATOM 238 HD21 LEU A 17 7.204 -3.318 -2.526 1.00 0.00 H ATOM 239 HD22 LEU A 17 7.835 -3.262 -4.158 1.00 0.00 H ATOM 240 HD23 LEU A 17 8.735 -2.512 -2.848 1.00 0.00 H ATOM 241 N SER A 18 10.721 -1.161 -4.525 1.00 0.00 N ATOM 242 CA SER A 18 10.144 -0.127 -5.425 1.00 0.00 C ATOM 243 C SER A 18 9.003 0.555 -4.729 1.00 0.00 C ATOM 244 O SER A 18 7.879 0.164 -4.853 1.00 0.00 O ATOM 245 CB SER A 18 9.694 -0.738 -6.745 1.00 0.00 C ATOM 246 OG SER A 18 9.918 0.194 -7.796 1.00 0.00 O ATOM 247 H SER A 18 11.424 -0.906 -3.913 1.00 0.00 H ATOM 248 HA SER A 18 10.878 0.599 -5.617 1.00 0.00 H ATOM 249 HB2 SER A 18 10.264 -1.633 -6.933 1.00 0.00 H ATOM 250 HB3 SER A 18 8.649 -0.984 -6.685 1.00 0.00 H ATOM 251 HG SER A 18 10.621 0.788 -7.523 1.00 0.00 H ATOM 252 N ARG A 19 9.328 1.576 -3.988 1.00 0.00 N ATOM 253 CA ARG A 19 8.320 2.342 -3.211 1.00 0.00 C ATOM 254 C ARG A 19 7.251 1.382 -2.697 1.00 0.00 C ATOM 255 O ARG A 19 6.071 1.674 -2.712 1.00 0.00 O ATOM 256 CB ARG A 19 7.696 3.452 -4.065 1.00 0.00 C ATOM 257 CG ARG A 19 7.843 3.164 -5.565 1.00 0.00 C ATOM 258 CD ARG A 19 6.639 2.357 -6.050 1.00 0.00 C ATOM 259 NE ARG A 19 5.554 3.280 -6.480 1.00 0.00 N ATOM 260 CZ ARG A 19 5.647 3.920 -7.614 1.00 0.00 C ATOM 261 NH1 ARG A 19 6.789 3.969 -8.246 1.00 0.00 N ATOM 262 NH2 ARG A 19 4.597 4.510 -8.119 1.00 0.00 N ATOM 263 H ARG A 19 10.263 1.833 -3.937 1.00 0.00 H ATOM 264 HA ARG A 19 8.814 2.792 -2.360 1.00 0.00 H ATOM 265 HB2 ARG A 19 6.653 3.534 -3.823 1.00 0.00 H ATOM 266 HB3 ARG A 19 8.193 4.382 -3.836 1.00 0.00 H ATOM 267 HG2 ARG A 19 7.884 4.101 -6.102 1.00 0.00 H ATOM 268 HG3 ARG A 19 8.747 2.611 -5.750 1.00 0.00 H ATOM 269 HD2 ARG A 19 6.930 1.742 -6.884 1.00 0.00 H ATOM 270 HD3 ARG A 19 6.279 1.729 -5.247 1.00 0.00 H ATOM 271 HE ARG A 19 4.767 3.400 -5.914 1.00 0.00 H ATOM 272 HH11 ARG A 19 7.593 3.516 -7.861 1.00 0.00 H ATOM 273 HH12 ARG A 19 6.860 4.458 -9.115 1.00 0.00 H ATOM 274 HH21 ARG A 19 3.721 4.471 -7.637 1.00 0.00 H ATOM 275 HH22 ARG A 19 4.668 5.002 -8.986 1.00 0.00 H ATOM 276 N TYR A 20 7.674 0.219 -2.261 1.00 0.00 N ATOM 277 CA TYR A 20 6.721 -0.803 -1.759 1.00 0.00 C ATOM 278 C TYR A 20 5.538 -0.835 -2.706 1.00 0.00 C ATOM 279 O TYR A 20 4.435 -1.172 -2.363 1.00 0.00 O ATOM 280 CB TYR A 20 6.270 -0.451 -0.354 1.00 0.00 C ATOM 281 CG TYR A 20 5.411 0.778 -0.404 1.00 0.00 C ATOM 282 CD1 TYR A 20 4.052 0.668 -0.726 1.00 0.00 C ATOM 283 CD2 TYR A 20 5.964 2.029 -0.132 1.00 0.00 C ATOM 284 CE1 TYR A 20 3.253 1.798 -0.780 1.00 0.00 C ATOM 285 CE2 TYR A 20 5.155 3.165 -0.182 1.00 0.00 C ATOM 286 CZ TYR A 20 3.799 3.041 -0.506 1.00 0.00 C ATOM 287 OH TYR A 20 3.000 4.165 -0.554 1.00 0.00 O ATOM 288 H TYR A 20 8.621 0.018 -2.285 1.00 0.00 H ATOM 289 HA TYR A 20 7.204 -1.761 -1.746 1.00 0.00 H ATOM 290 HB2 TYR A 20 5.706 -1.275 0.053 1.00 0.00 H ATOM 291 HB3 TYR A 20 7.136 -0.262 0.259 1.00 0.00 H ATOM 292 HD1 TYR A 20 3.621 -0.292 -0.928 1.00 0.00 H ATOM 293 HD2 TYR A 20 7.012 2.118 0.116 1.00 0.00 H ATOM 294 HE1 TYR A 20 2.206 1.709 -1.024 1.00 0.00 H ATOM 295 HE2 TYR A 20 5.576 4.138 0.027 1.00 0.00 H ATOM 296 HH TYR A 20 3.524 4.913 -0.262 1.00 0.00 H ATOM 297 N TYR A 21 5.793 -0.501 -3.918 1.00 0.00 N ATOM 298 CA TYR A 21 4.742 -0.491 -4.944 1.00 0.00 C ATOM 299 C TYR A 21 3.924 -1.783 -4.765 1.00 0.00 C ATOM 300 O TYR A 21 2.713 -1.838 -4.920 1.00 0.00 O ATOM 301 CB TYR A 21 5.448 -0.480 -6.312 1.00 0.00 C ATOM 302 CG TYR A 21 5.770 -1.898 -6.632 1.00 0.00 C ATOM 303 CD1 TYR A 21 6.919 -2.465 -6.107 1.00 0.00 C ATOM 304 CD2 TYR A 21 4.861 -2.673 -7.355 1.00 0.00 C ATOM 305 CE1 TYR A 21 7.184 -3.814 -6.311 1.00 0.00 C ATOM 306 CE2 TYR A 21 5.113 -4.028 -7.549 1.00 0.00 C ATOM 307 CZ TYR A 21 6.276 -4.595 -7.026 1.00 0.00 C ATOM 308 OH TYR A 21 6.529 -5.938 -7.215 1.00 0.00 O ATOM 309 H TYR A 21 6.696 -0.278 -4.161 1.00 0.00 H ATOM 310 HA TYR A 21 4.130 0.381 -4.826 1.00 0.00 H ATOM 311 HB2 TYR A 21 4.813 -0.057 -7.065 1.00 0.00 H ATOM 312 HB3 TYR A 21 6.360 0.085 -6.247 1.00 0.00 H ATOM 313 HD1 TYR A 21 7.606 -1.854 -5.548 1.00 0.00 H ATOM 314 HD2 TYR A 21 3.967 -2.222 -7.761 1.00 0.00 H ATOM 315 HE1 TYR A 21 8.082 -4.257 -5.909 1.00 0.00 H ATOM 316 HE2 TYR A 21 4.416 -4.636 -8.106 1.00 0.00 H ATOM 317 HH TYR A 21 5.979 -6.245 -7.939 1.00 0.00 H ATOM 318 N ALA A 22 4.625 -2.826 -4.422 1.00 0.00 N ATOM 319 CA ALA A 22 3.976 -4.137 -4.214 1.00 0.00 C ATOM 320 C ALA A 22 2.944 -3.999 -3.110 1.00 0.00 C ATOM 321 O ALA A 22 1.824 -4.424 -3.242 1.00 0.00 O ATOM 322 CB ALA A 22 5.027 -5.176 -3.813 1.00 0.00 C ATOM 323 H ALA A 22 5.591 -2.734 -4.295 1.00 0.00 H ATOM 324 HA ALA A 22 3.496 -4.444 -5.126 1.00 0.00 H ATOM 325 HB1 ALA A 22 4.746 -6.142 -4.205 1.00 0.00 H ATOM 326 HB2 ALA A 22 5.090 -5.229 -2.736 1.00 0.00 H ATOM 327 HB3 ALA A 22 5.988 -4.890 -4.215 1.00 0.00 H ATOM 328 N SER A 23 3.317 -3.410 -2.016 1.00 0.00 N ATOM 329 CA SER A 23 2.357 -3.247 -0.902 1.00 0.00 C ATOM 330 C SER A 23 1.178 -2.381 -1.348 1.00 0.00 C ATOM 331 O SER A 23 0.108 -2.468 -0.788 1.00 0.00 O ATOM 332 CB SER A 23 3.058 -2.609 0.297 1.00 0.00 C ATOM 333 OG SER A 23 2.400 -3.011 1.491 1.00 0.00 O ATOM 334 H SER A 23 4.228 -3.085 -1.926 1.00 0.00 H ATOM 335 HA SER A 23 1.990 -4.210 -0.627 1.00 0.00 H ATOM 336 HB2 SER A 23 4.084 -2.935 0.332 1.00 0.00 H ATOM 337 HB3 SER A 23 3.028 -1.536 0.202 1.00 0.00 H ATOM 338 HG SER A 23 3.068 -3.142 2.169 1.00 0.00 H ATOM 339 N LEU A 24 1.362 -1.567 -2.361 1.00 0.00 N ATOM 340 CA LEU A 24 0.247 -0.698 -2.866 1.00 0.00 C ATOM 341 C LEU A 24 -1.089 -1.428 -2.739 1.00 0.00 C ATOM 342 O LEU A 24 -2.126 -0.823 -2.559 1.00 0.00 O ATOM 343 CB LEU A 24 0.495 -0.375 -4.336 1.00 0.00 C ATOM 344 CG LEU A 24 1.754 0.475 -4.456 1.00 0.00 C ATOM 345 CD1 LEU A 24 2.111 0.640 -5.932 1.00 0.00 C ATOM 346 CD2 LEU A 24 1.502 1.842 -3.827 1.00 0.00 C ATOM 347 H LEU A 24 2.237 -1.535 -2.801 1.00 0.00 H ATOM 348 HA LEU A 24 0.214 0.218 -2.298 1.00 0.00 H ATOM 349 HB2 LEU A 24 0.624 -1.295 -4.889 1.00 0.00 H ATOM 350 HB3 LEU A 24 -0.346 0.171 -4.734 1.00 0.00 H ATOM 351 HG LEU A 24 2.567 -0.014 -3.940 1.00 0.00 H ATOM 352 HD11 LEU A 24 1.206 0.747 -6.511 1.00 0.00 H ATOM 353 HD12 LEU A 24 2.653 -0.232 -6.270 1.00 0.00 H ATOM 354 HD13 LEU A 24 2.726 1.517 -6.057 1.00 0.00 H ATOM 355 HD21 LEU A 24 0.450 2.078 -3.891 1.00 0.00 H ATOM 356 HD22 LEU A 24 2.075 2.591 -4.350 1.00 0.00 H ATOM 357 HD23 LEU A 24 1.801 1.818 -2.792 1.00 0.00 H ATOM 358 N ARG A 25 -1.050 -2.727 -2.839 1.00 0.00 N ATOM 359 CA ARG A 25 -2.299 -3.556 -2.728 1.00 0.00 C ATOM 360 C ARG A 25 -3.286 -2.891 -1.778 1.00 0.00 C ATOM 361 O ARG A 25 -4.443 -2.675 -2.103 1.00 0.00 O ATOM 362 CB ARG A 25 -1.971 -4.946 -2.151 1.00 0.00 C ATOM 363 CG ARG A 25 -0.527 -5.360 -2.476 1.00 0.00 C ATOM 364 CD ARG A 25 -0.334 -5.450 -3.996 1.00 0.00 C ATOM 365 NE ARG A 25 -1.648 -5.723 -4.633 1.00 0.00 N ATOM 366 CZ ARG A 25 -1.759 -6.668 -5.526 1.00 0.00 C ATOM 367 NH1 ARG A 25 -0.766 -6.922 -6.335 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.861 -7.364 -5.607 1.00 0.00 N ATOM 369 H ARG A 25 -0.186 -3.157 -2.991 1.00 0.00 H ATOM 370 HA ARG A 25 -2.752 -3.658 -3.698 1.00 0.00 H ATOM 371 HB2 ARG A 25 -2.098 -4.922 -1.079 1.00 0.00 H ATOM 372 HB3 ARG A 25 -2.651 -5.672 -2.571 1.00 0.00 H ATOM 373 HG2 ARG A 25 0.156 -4.637 -2.061 1.00 0.00 H ATOM 374 HG3 ARG A 25 -0.329 -6.326 -2.037 1.00 0.00 H ATOM 375 HD2 ARG A 25 0.066 -4.515 -4.370 1.00 0.00 H ATOM 376 HD3 ARG A 25 0.357 -6.251 -4.229 1.00 0.00 H ATOM 377 HE ARG A 25 -2.434 -5.201 -4.362 1.00 0.00 H ATOM 378 HH11 ARG A 25 0.080 -6.393 -6.269 1.00 0.00 H ATOM 379 HH12 ARG A 25 -0.850 -7.649 -7.018 1.00 0.00 H ATOM 380 HH21 ARG A 25 -3.620 -7.173 -4.985 1.00 0.00 H ATOM 381 HH22 ARG A 25 -2.944 -8.091 -6.289 1.00 0.00 H ATOM 382 N HIS A 26 -2.817 -2.602 -0.596 1.00 0.00 N ATOM 383 CA HIS A 26 -3.676 -1.960 0.461 1.00 0.00 C ATOM 384 C HIS A 26 -4.834 -1.236 -0.168 1.00 0.00 C ATOM 385 O HIS A 26 -5.983 -1.449 0.135 1.00 0.00 O ATOM 386 CB HIS A 26 -2.928 -0.864 1.230 1.00 0.00 C ATOM 387 CG HIS A 26 -1.505 -0.719 0.795 1.00 0.00 C ATOM 388 ND1 HIS A 26 -0.455 -1.204 1.550 1.00 0.00 N ATOM 389 CD2 HIS A 26 -0.940 -0.051 -0.258 1.00 0.00 C ATOM 390 CE1 HIS A 26 0.683 -0.816 0.953 1.00 0.00 C ATOM 391 NE2 HIS A 26 0.446 -0.111 -0.156 1.00 0.00 N ATOM 392 H HIS A 26 -1.891 -2.833 -0.403 1.00 0.00 H ATOM 393 HA HIS A 26 -4.032 -2.699 1.154 1.00 0.00 H ATOM 394 HB2 HIS A 26 -3.430 0.083 1.052 1.00 0.00 H ATOM 395 HB3 HIS A 26 -2.964 -1.084 2.277 1.00 0.00 H ATOM 396 HD1 HIS A 26 -0.528 -1.735 2.371 1.00 0.00 H ATOM 397 HD2 HIS A 26 -1.489 0.462 -1.035 1.00 0.00 H ATOM 398 HE1 HIS A 26 1.664 -1.050 1.319 1.00 0.00 H ATOM 399 N TYR A 27 -4.496 -0.314 -0.986 1.00 0.00 N ATOM 400 CA TYR A 27 -5.503 0.540 -1.607 1.00 0.00 C ATOM 401 C TYR A 27 -6.865 -0.136 -1.788 1.00 0.00 C ATOM 402 O TYR A 27 -7.738 0.018 -0.968 1.00 0.00 O ATOM 403 CB TYR A 27 -5.030 1.037 -2.948 1.00 0.00 C ATOM 404 CG TYR A 27 -6.080 1.977 -3.456 1.00 0.00 C ATOM 405 CD1 TYR A 27 -7.078 2.469 -2.591 1.00 0.00 C ATOM 406 CD2 TYR A 27 -6.073 2.368 -4.794 1.00 0.00 C ATOM 407 CE1 TYR A 27 -8.043 3.332 -3.058 1.00 0.00 C ATOM 408 CE2 TYR A 27 -7.052 3.242 -5.255 1.00 0.00 C ATOM 409 CZ TYR A 27 -8.030 3.718 -4.375 1.00 0.00 C ATOM 410 OH TYR A 27 -9.003 4.580 -4.837 1.00 0.00 O ATOM 411 H TYR A 27 -3.548 -0.139 -1.149 1.00 0.00 H ATOM 412 HA TYR A 27 -5.636 1.396 -0.967 1.00 0.00 H ATOM 413 HB2 TYR A 27 -4.089 1.558 -2.837 1.00 0.00 H ATOM 414 HB3 TYR A 27 -4.919 0.210 -3.633 1.00 0.00 H ATOM 415 HD1 TYR A 27 -7.096 2.176 -1.555 1.00 0.00 H ATOM 416 HD2 TYR A 27 -5.315 1.996 -5.466 1.00 0.00 H ATOM 417 HE1 TYR A 27 -8.807 3.701 -2.395 1.00 0.00 H ATOM 418 HE2 TYR A 27 -7.057 3.556 -6.289 1.00 0.00 H ATOM 419 HH TYR A 27 -8.568 5.329 -5.249 1.00 0.00 H ATOM 420 N LEU A 28 -7.093 -0.822 -2.874 1.00 0.00 N ATOM 421 CA LEU A 28 -8.438 -1.408 -3.073 1.00 0.00 C ATOM 422 C LEU A 28 -8.526 -2.806 -2.479 1.00 0.00 C ATOM 423 O LEU A 28 -9.331 -3.626 -2.868 1.00 0.00 O ATOM 424 CB LEU A 28 -8.824 -1.390 -4.545 1.00 0.00 C ATOM 425 CG LEU A 28 -9.796 -0.220 -4.764 1.00 0.00 C ATOM 426 CD1 LEU A 28 -11.042 -0.415 -3.892 1.00 0.00 C ATOM 427 CD2 LEU A 28 -9.121 1.095 -4.358 1.00 0.00 C ATOM 428 H LEU A 28 -6.416 -0.910 -3.555 1.00 0.00 H ATOM 429 HA LEU A 28 -9.131 -0.783 -2.542 1.00 0.00 H ATOM 430 HB2 LEU A 28 -7.940 -1.254 -5.153 1.00 0.00 H ATOM 431 HB3 LEU A 28 -9.311 -2.317 -4.806 1.00 0.00 H ATOM 432 HG LEU A 28 -10.084 -0.177 -5.805 1.00 0.00 H ATOM 433 HD11 LEU A 28 -10.830 -0.090 -2.882 1.00 0.00 H ATOM 434 HD12 LEU A 28 -11.320 -1.457 -3.883 1.00 0.00 H ATOM 435 HD13 LEU A 28 -11.858 0.172 -4.290 1.00 0.00 H ATOM 436 HD21 LEU A 28 -9.003 1.123 -3.283 1.00 0.00 H ATOM 437 HD22 LEU A 28 -9.735 1.928 -4.671 1.00 0.00 H ATOM 438 HD23 LEU A 28 -8.152 1.167 -4.828 1.00 0.00 H ATOM 439 N ASN A 29 -7.740 -3.043 -1.489 1.00 0.00 N ATOM 440 CA ASN A 29 -7.798 -4.326 -0.761 1.00 0.00 C ATOM 441 C ASN A 29 -7.745 -3.986 0.748 1.00 0.00 C ATOM 442 O ASN A 29 -7.633 -4.842 1.602 1.00 0.00 O ATOM 443 CB ASN A 29 -6.660 -5.264 -1.220 1.00 0.00 C ATOM 444 CG ASN A 29 -5.619 -5.426 -0.121 1.00 0.00 C ATOM 445 OD1 ASN A 29 -5.203 -6.523 0.194 1.00 0.00 O ATOM 446 ND2 ASN A 29 -5.186 -4.365 0.477 1.00 0.00 N ATOM 447 H ASN A 29 -7.138 -2.348 -1.190 1.00 0.00 H ATOM 448 HA ASN A 29 -8.742 -4.778 -0.970 1.00 0.00 H ATOM 449 HB2 ASN A 29 -7.072 -6.232 -1.464 1.00 0.00 H ATOM 450 HB3 ASN A 29 -6.189 -4.847 -2.099 1.00 0.00 H ATOM 451 HD21 ASN A 29 -5.532 -3.483 0.211 1.00 0.00 H ATOM 452 HD22 ASN A 29 -4.537 -4.441 1.196 1.00 0.00 H ATOM 453 N LEU A 30 -7.851 -2.709 1.046 1.00 0.00 N ATOM 454 CA LEU A 30 -7.844 -2.195 2.440 1.00 0.00 C ATOM 455 C LEU A 30 -8.963 -1.149 2.543 1.00 0.00 C ATOM 456 O LEU A 30 -9.584 -0.968 3.564 1.00 0.00 O ATOM 457 CB LEU A 30 -6.461 -1.560 2.755 1.00 0.00 C ATOM 458 CG LEU A 30 -6.550 -0.034 2.974 1.00 0.00 C ATOM 459 CD1 LEU A 30 -6.534 0.264 4.471 1.00 0.00 C ATOM 460 CD2 LEU A 30 -5.359 0.648 2.301 1.00 0.00 C ATOM 461 H LEU A 30 -7.954 -2.078 0.337 1.00 0.00 H ATOM 462 HA LEU A 30 -8.041 -3.004 3.114 1.00 0.00 H ATOM 463 HB2 LEU A 30 -6.065 -2.010 3.643 1.00 0.00 H ATOM 464 HB3 LEU A 30 -5.786 -1.756 1.942 1.00 0.00 H ATOM 465 HG LEU A 30 -7.457 0.353 2.552 1.00 0.00 H ATOM 466 HD11 LEU A 30 -7.110 -0.486 4.991 1.00 0.00 H ATOM 467 HD12 LEU A 30 -6.967 1.237 4.648 1.00 0.00 H ATOM 468 HD13 LEU A 30 -5.517 0.250 4.829 1.00 0.00 H ATOM 469 HD21 LEU A 30 -5.363 1.699 2.546 1.00 0.00 H ATOM 470 HD22 LEU A 30 -5.438 0.529 1.230 1.00 0.00 H ATOM 471 HD23 LEU A 30 -4.443 0.198 2.648 1.00 0.00 H ATOM 472 N VAL A 31 -9.186 -0.441 1.471 1.00 0.00 N ATOM 473 CA VAL A 31 -10.219 0.605 1.430 1.00 0.00 C ATOM 474 C VAL A 31 -11.411 0.063 0.637 1.00 0.00 C ATOM 475 O VAL A 31 -12.536 0.502 0.767 1.00 0.00 O ATOM 476 CB VAL A 31 -9.631 1.838 0.715 1.00 0.00 C ATOM 477 CG1 VAL A 31 -8.141 1.969 1.042 1.00 0.00 C ATOM 478 CG2 VAL A 31 -9.773 1.674 -0.801 1.00 0.00 C ATOM 479 H VAL A 31 -8.658 -0.588 0.688 1.00 0.00 H ATOM 480 HA VAL A 31 -10.509 0.849 2.417 1.00 0.00 H ATOM 481 HB VAL A 31 -10.147 2.726 1.034 1.00 0.00 H ATOM 482 HG11 VAL A 31 -7.651 1.025 0.861 1.00 0.00 H ATOM 483 HG12 VAL A 31 -8.018 2.247 2.076 1.00 0.00 H ATOM 484 HG13 VAL A 31 -7.700 2.726 0.411 1.00 0.00 H ATOM 485 HG21 VAL A 31 -9.753 0.624 -1.052 1.00 0.00 H ATOM 486 HG22 VAL A 31 -8.956 2.174 -1.289 1.00 0.00 H ATOM 487 HG23 VAL A 31 -10.706 2.103 -1.127 1.00 0.00 H ATOM 488 N THR A 32 -11.125 -0.878 -0.206 1.00 0.00 N ATOM 489 CA THR A 32 -12.143 -1.501 -1.082 1.00 0.00 C ATOM 490 C THR A 32 -13.478 -1.741 -0.354 1.00 0.00 C ATOM 491 O THR A 32 -14.368 -0.916 -0.409 1.00 0.00 O ATOM 492 CB THR A 32 -11.558 -2.815 -1.594 1.00 0.00 C ATOM 493 OG1 THR A 32 -12.602 -3.703 -1.961 1.00 0.00 O ATOM 494 CG2 THR A 32 -10.690 -3.444 -0.510 1.00 0.00 C ATOM 495 H THR A 32 -10.199 -1.177 -0.283 1.00 0.00 H ATOM 496 HA THR A 32 -12.320 -0.851 -1.925 1.00 0.00 H ATOM 497 HB THR A 32 -10.937 -2.611 -2.443 1.00 0.00 H ATOM 498 HG1 THR A 32 -13.157 -3.258 -2.606 1.00 0.00 H ATOM 499 HG21 THR A 32 -10.558 -4.491 -0.715 1.00 0.00 H ATOM 500 HG22 THR A 32 -11.165 -3.316 0.441 1.00 0.00 H ATOM 501 HG23 THR A 32 -9.726 -2.954 -0.497 1.00 0.00 H ATOM 502 N ARG A 33 -13.659 -2.873 0.282 1.00 0.00 N ATOM 503 CA ARG A 33 -14.979 -3.134 0.938 1.00 0.00 C ATOM 504 C ARG A 33 -14.822 -3.463 2.423 1.00 0.00 C ATOM 505 O ARG A 33 -15.650 -3.090 3.231 1.00 0.00 O ATOM 506 CB ARG A 33 -15.668 -4.320 0.254 1.00 0.00 C ATOM 507 CG ARG A 33 -15.174 -4.459 -1.188 1.00 0.00 C ATOM 508 CD ARG A 33 -14.263 -5.685 -1.296 1.00 0.00 C ATOM 509 NE ARG A 33 -15.090 -6.901 -1.532 1.00 0.00 N ATOM 510 CZ ARG A 33 -14.592 -8.086 -1.302 1.00 0.00 C ATOM 511 NH1 ARG A 33 -14.096 -8.369 -0.129 1.00 0.00 N ATOM 512 NH2 ARG A 33 -14.593 -8.990 -2.244 1.00 0.00 N ATOM 513 H ARG A 33 -12.959 -3.556 0.293 1.00 0.00 H ATOM 514 HA ARG A 33 -15.604 -2.260 0.835 1.00 0.00 H ATOM 515 HB2 ARG A 33 -15.443 -5.226 0.798 1.00 0.00 H ATOM 516 HB3 ARG A 33 -16.736 -4.161 0.252 1.00 0.00 H ATOM 517 HG2 ARG A 33 -16.021 -4.580 -1.844 1.00 0.00 H ATOM 518 HG3 ARG A 33 -14.625 -3.576 -1.472 1.00 0.00 H ATOM 519 HD2 ARG A 33 -13.577 -5.552 -2.120 1.00 0.00 H ATOM 520 HD3 ARG A 33 -13.705 -5.801 -0.378 1.00 0.00 H ATOM 521 HE ARG A 33 -16.009 -6.812 -1.862 1.00 0.00 H ATOM 522 HH11 ARG A 33 -14.098 -7.680 0.595 1.00 0.00 H ATOM 523 HH12 ARG A 33 -13.713 -9.276 0.046 1.00 0.00 H ATOM 524 HH21 ARG A 33 -14.976 -8.775 -3.143 1.00 0.00 H ATOM 525 HH22 ARG A 33 -14.208 -9.897 -2.068 1.00 0.00 H ATOM 526 N GLN A 34 -13.799 -4.178 2.801 1.00 0.00 N ATOM 527 CA GLN A 34 -13.659 -4.530 4.233 1.00 0.00 C ATOM 528 C GLN A 34 -13.551 -3.249 5.076 1.00 0.00 C ATOM 529 O GLN A 34 -13.648 -3.281 6.287 1.00 0.00 O ATOM 530 CB GLN A 34 -12.455 -5.478 4.419 1.00 0.00 C ATOM 531 CG GLN A 34 -11.136 -4.726 4.636 1.00 0.00 C ATOM 532 CD GLN A 34 -11.120 -3.409 3.871 1.00 0.00 C ATOM 533 OE1 GLN A 34 -11.008 -2.369 4.473 1.00 0.00 O ATOM 534 NE2 GLN A 34 -11.224 -3.403 2.573 1.00 0.00 N ATOM 535 H GLN A 34 -13.145 -4.496 2.153 1.00 0.00 H ATOM 536 HA GLN A 34 -14.553 -5.053 4.530 1.00 0.00 H ATOM 537 HB2 GLN A 34 -12.640 -6.111 5.274 1.00 0.00 H ATOM 538 HB3 GLN A 34 -12.364 -6.099 3.540 1.00 0.00 H ATOM 539 HG2 GLN A 34 -11.012 -4.526 5.688 1.00 0.00 H ATOM 540 HG3 GLN A 34 -10.321 -5.343 4.292 1.00 0.00 H ATOM 541 HE21 GLN A 34 -11.312 -4.247 2.081 1.00 0.00 H ATOM 542 HE22 GLN A 34 -11.217 -2.551 2.085 1.00 0.00 H ATOM 543 N ARG A 35 -13.377 -2.116 4.435 1.00 0.00 N ATOM 544 CA ARG A 35 -13.292 -0.830 5.181 1.00 0.00 C ATOM 545 C ARG A 35 -12.144 -0.865 6.184 1.00 0.00 C ATOM 546 O ARG A 35 -11.720 -1.911 6.632 1.00 0.00 O ATOM 547 CB ARG A 35 -14.598 -0.593 5.938 1.00 0.00 C ATOM 548 CG ARG A 35 -15.665 -0.048 4.992 1.00 0.00 C ATOM 549 CD ARG A 35 -15.095 1.126 4.202 1.00 0.00 C ATOM 550 NE ARG A 35 -14.696 0.638 2.856 1.00 0.00 N ATOM 551 CZ ARG A 35 -15.146 1.231 1.782 1.00 0.00 C ATOM 552 NH1 ARG A 35 -16.347 0.969 1.347 1.00 0.00 N ATOM 553 NH2 ARG A 35 -14.394 2.081 1.139 1.00 0.00 N ATOM 554 H ARG A 35 -13.313 -2.108 3.457 1.00 0.00 H ATOM 555 HA ARG A 35 -13.129 -0.024 4.484 1.00 0.00 H ATOM 556 HB2 ARG A 35 -14.938 -1.525 6.360 1.00 0.00 H ATOM 557 HB3 ARG A 35 -14.426 0.121 6.728 1.00 0.00 H ATOM 558 HG2 ARG A 35 -15.969 -0.829 4.308 1.00 0.00 H ATOM 559 HG3 ARG A 35 -16.518 0.283 5.563 1.00 0.00 H ATOM 560 HD2 ARG A 35 -15.843 1.898 4.107 1.00 0.00 H ATOM 561 HD3 ARG A 35 -14.229 1.520 4.716 1.00 0.00 H ATOM 562 HE ARG A 35 -14.106 -0.142 2.778 1.00 0.00 H ATOM 563 HH11 ARG A 35 -16.924 0.317 1.836 1.00 0.00 H ATOM 564 HH12 ARG A 35 -16.690 1.420 0.522 1.00 0.00 H ATOM 565 HH21 ARG A 35 -13.472 2.278 1.466 1.00 0.00 H ATOM 566 HH22 ARG A 35 -14.741 2.535 0.318 1.00 0.00 H ATOM 567 N TYR A 36 -11.651 0.284 6.547 1.00 0.00 N ATOM 568 CA TYR A 36 -10.546 0.349 7.527 1.00 0.00 C ATOM 569 C TYR A 36 -10.951 -0.417 8.779 1.00 0.00 C ATOM 570 O TYR A 36 -10.412 -1.463 9.076 1.00 0.00 O ATOM 571 CB TYR A 36 -10.299 1.809 7.892 1.00 0.00 C ATOM 572 CG TYR A 36 -8.814 2.055 8.023 1.00 0.00 C ATOM 573 CD1 TYR A 36 -7.938 1.606 7.028 1.00 0.00 C ATOM 574 CD2 TYR A 36 -8.314 2.729 9.144 1.00 0.00 C ATOM 575 CE1 TYR A 36 -6.561 1.831 7.153 1.00 0.00 C ATOM 576 CE2 TYR A 36 -6.937 2.954 9.269 1.00 0.00 C ATOM 577 CZ TYR A 36 -6.060 2.505 8.273 1.00 0.00 C ATOM 578 OH TYR A 36 -4.703 2.725 8.395 1.00 0.00 O ATOM 579 H TYR A 36 -12.019 1.109 6.180 1.00 0.00 H ATOM 580 HA TYR A 36 -9.655 -0.078 7.101 1.00 0.00 H ATOM 581 HB2 TYR A 36 -10.709 2.441 7.120 1.00 0.00 H ATOM 582 HB3 TYR A 36 -10.787 2.031 8.829 1.00 0.00 H ATOM 583 HD1 TYR A 36 -8.323 1.086 6.163 1.00 0.00 H ATOM 584 HD2 TYR A 36 -8.990 3.076 9.912 1.00 0.00 H ATOM 585 HE1 TYR A 36 -5.885 1.485 6.385 1.00 0.00 H ATOM 586 HE2 TYR A 36 -6.551 3.473 10.134 1.00 0.00 H ATOM 587 HH TYR A 36 -4.540 3.660 8.250 1.00 0.00 H HETATM 588 N NH2 A 37 -11.902 0.068 9.524 1.00 0.00 N HETATM 589 HN1 NH2 A 37 -12.331 0.915 9.275 1.00 0.00 H HETATM 590 HN2 NH2 A 37 -12.189 -0.411 10.325 1.00 0.00 H TER 591 NH2 A 37 CONECT 569 588 CONECT 588 569 589 590 CONECT 589 588 CONECT 590 588 MASTER 114 0 1 2 0 0 1 6 590 1 4 3 END