USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 289 hydrogens (2 hets) 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 *** 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 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 23 SER OG : rot -94:sc= 0.801 USER MOD Set 1.2: A 26 HIS :FLIP no HE2:sc= -21.9! C(o=-28!,f=-21!) USER MOD Single : A 1 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot -68:sc= 0.605 USER MOD Single : A 4 LYS NZ :NH3+ 174:sc= -0.0445 (180deg=-0.0957) USER MOD Single : A 13 SER OG : rot -42:sc= -0.355! USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 52:sc= 0.383 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN :FLIP amide:sc= -3.93! C(o=-7.9!,f=-3.9!) USER MOD Single : A 32 THR OG1 : rot 120:sc= -5.57! USER MOD Single : A 34 GLN :FLIP amide:sc= -16.7! C(o=-19!,f=-17!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- 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 0 H1 TYR A 1 -14.004 5.566 2.166 1.00 0.00 H new ATOM 0 H2 TYR A 1 -13.449 6.339 0.760 1.00 0.00 H new ATOM 0 H3 TYR A 1 -13.859 4.692 0.718 1.00 0.00 H new ATOM 0 HA TYR A 1 -11.594 5.883 2.255 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -13.058 3.566 2.801 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -11.720 2.963 1.844 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -9.349 3.463 2.539 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -12.711 4.497 5.003 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -7.838 3.740 4.485 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -11.201 4.777 6.949 1.00 0.00 H new ATOM 0 HH TYR A 1 -8.219 3.562 7.189 1.00 0.00 H new 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 0 HA PRO A 2 -10.070 5.444 -2.005 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.462 7.704 -1.820 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -10.173 7.839 -2.173 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.734 8.489 0.372 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.280 9.090 -0.193 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.863 7.011 1.764 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -11.404 7.522 1.102 1.00 0.00 H new 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 0 H ALA A 3 -7.523 6.044 -2.711 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.055 3.991 -1.213 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -4.387 4.393 -3.017 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.010 4.145 -3.703 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -5.336 5.788 -3.584 1.00 0.00 H new 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 0 H LYS A 4 -3.488 5.611 -2.090 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.142 7.211 -1.167 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.283 8.097 0.779 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.060 9.061 -0.024 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.462 8.095 -2.215 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.749 8.195 -1.029 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.169 10.588 -0.753 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.455 10.361 -2.467 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.673 10.185 -0.366 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.289 11.661 -1.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.082 10.348 -2.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.757 10.581 -3.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.985 9.081 -2.558 1.00 0.00 H new 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 0 HA PRO A 5 -2.199 4.533 2.821 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.300 2.087 1.898 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.009 2.422 2.090 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.372 2.352 -0.454 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.049 1.902 -0.219 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.246 4.340 -1.347 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.812 4.092 -0.601 1.00 0.00 H new 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 0 H GLU A 6 -0.345 5.583 3.631 1.00 0.00 H new ATOM 0 HA GLU A 6 1.982 5.979 2.114 1.00 0.00 H new ATOM 0 HB2 GLU A 6 3.062 6.471 4.217 1.00 0.00 H new ATOM 0 HB3 GLU A 6 1.408 7.038 4.331 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.854 4.701 5.362 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.585 4.488 5.525 1.00 0.00 H new 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 0 H ALA A 7 0.765 3.014 3.608 1.00 0.00 H new ATOM 0 HA ALA A 7 1.663 0.928 3.559 1.00 0.00 H new ATOM 0 HB1 ALA A 7 3.301 0.479 1.747 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.956 1.484 1.156 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.528 2.230 1.529 1.00 0.00 H new 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 0 HA PRO A 8 5.195 1.065 6.220 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.407 -1.686 6.557 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.110 -0.778 7.310 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.978 -2.623 4.945 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.694 -2.162 6.045 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.127 -1.103 3.403 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.954 -0.523 4.569 1.00 0.00 H new 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 0 H GLY A 9 6.019 -2.109 4.808 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.712 -2.599 3.276 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.051 -0.895 3.051 1.00 0.00 H new 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 0 H GLU A 10 10.290 -2.674 3.439 1.00 0.00 H new ATOM 0 HA GLU A 10 11.737 -1.421 5.411 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.611 -3.304 7.262 1.00 0.00 H new ATOM 0 HB3 GLU A 10 10.357 -2.080 7.246 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.727 -3.570 6.568 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.796 -4.382 5.442 1.00 0.00 H new 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 0 H ASP A 11 11.089 -4.347 3.488 1.00 0.00 H new ATOM 0 HA ASP A 11 13.287 -5.940 4.169 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.363 -5.932 2.193 1.00 0.00 H new ATOM 0 HB3 ASP A 11 12.791 -5.546 1.254 1.00 0.00 H new 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 0 H ALA A 12 13.187 -2.951 2.103 1.00 0.00 H new ATOM 0 HA ALA A 12 16.181 -3.071 2.090 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.021 -1.651 0.070 1.00 0.00 H new ATOM 0 HB2 ALA A 12 15.164 -3.192 -0.170 1.00 0.00 H new ATOM 0 HB3 ALA A 12 14.245 -1.705 0.166 1.00 0.00 H new 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 0 H SER A 13 13.206 -0.994 2.186 1.00 0.00 H new ATOM 0 HA SER A 13 14.271 0.757 4.301 1.00 0.00 H new ATOM 0 HB2 SER A 13 13.981 1.951 1.545 1.00 0.00 H new ATOM 0 HB3 SER A 13 14.695 2.656 2.981 1.00 0.00 H new ATOM 0 HG SER A 13 16.274 0.779 2.804 1.00 0.00 H new 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 0 HA PRO A 14 9.847 1.685 3.977 1.00 0.00 H new ATOM 0 HB2 PRO A 14 9.317 4.150 2.891 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.937 3.967 4.520 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.373 4.916 2.061 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.720 5.276 3.741 1.00 0.00 H new ATOM 0 HD2 PRO A 14 13.139 3.394 2.130 1.00 0.00 H new ATOM 0 HD3 PRO A 14 13.273 3.539 3.872 1.00 0.00 H new 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 0 H GLU A 15 11.664 1.116 1.229 1.00 0.00 H new ATOM 0 HA GLU A 15 9.167 1.009 -0.368 1.00 0.00 H new ATOM 0 HB2 GLU A 15 10.523 1.339 -2.364 1.00 0.00 H new ATOM 0 HB3 GLU A 15 10.945 2.608 -1.231 1.00 0.00 H new ATOM 0 HG2 GLU A 15 12.765 0.720 -0.466 1.00 0.00 H new ATOM 0 HG3 GLU A 15 12.573 0.258 -2.145 1.00 0.00 H new 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 0 H GLU A 16 12.205 -0.578 0.637 1.00 0.00 H new ATOM 0 HA GLU A 16 13.001 -2.633 0.364 1.00 0.00 H new ATOM 0 HB2 GLU A 16 10.891 -4.410 0.195 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.631 -3.823 1.672 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.987 -2.012 1.850 1.00 0.00 H new ATOM 0 HG3 GLU A 16 9.320 -2.401 0.276 1.00 0.00 H new 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 0 H LEU A 17 10.048 -2.707 -1.821 1.00 0.00 H new ATOM 0 HA LEU A 17 11.950 -3.595 -3.929 1.00 0.00 H new ATOM 0 HB2 LEU A 17 9.843 -4.928 -4.773 1.00 0.00 H new ATOM 0 HB3 LEU A 17 10.717 -5.590 -3.406 1.00 0.00 H new ATOM 0 HG LEU A 17 8.174 -5.492 -3.156 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.297 -4.713 -0.796 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.704 -5.718 -1.218 1.00 0.00 H new ATOM 0 HD13 LEU A 17 9.867 -3.948 -1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.200 -3.305 -2.509 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.754 -2.512 -2.857 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.826 -3.268 -4.174 1.00 0.00 H new 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 0 H SER A 18 11.462 -0.828 -3.909 1.00 0.00 H new ATOM 0 HA SER A 18 10.912 0.611 -5.657 1.00 0.00 H new ATOM 0 HB2 SER A 18 10.243 -1.660 -6.938 1.00 0.00 H new ATOM 0 HB3 SER A 18 8.637 -1.001 -6.696 1.00 0.00 H new ATOM 0 HG SER A 18 9.631 -0.198 -8.647 1.00 0.00 H new 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 0 H ARG A 19 10.283 1.921 -3.887 1.00 0.00 H new ATOM 0 HA ARG A 19 8.809 2.822 -2.363 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.640 3.553 -3.816 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.172 4.404 -3.829 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.915 4.099 -6.120 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.764 2.611 -5.751 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.931 1.713 -6.880 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.281 1.706 -5.252 1.00 0.00 H new ATOM 0 HE ARG A 19 4.735 3.413 -5.887 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.609 3.507 -7.854 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.861 4.469 -9.132 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.704 4.471 -7.627 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.670 5.010 -9.005 1.00 0.00 H new 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 0 H TYR A 20 8.654 -0.062 -2.234 1.00 0.00 H new ATOM 0 HA TYR A 20 7.196 -1.783 -1.719 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.713 -1.281 0.080 1.00 0.00 H new ATOM 0 HB3 TYR A 20 7.135 -0.278 0.286 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.625 -0.302 -0.933 1.00 0.00 H new ATOM 0 HD2 TYR A 20 7.011 2.118 0.116 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.207 1.710 -1.035 1.00 0.00 H new ATOM 0 HE2 TYR A 20 5.574 4.138 0.029 1.00 0.00 H new ATOM 0 HH TYR A 20 2.200 4.021 -0.006 1.00 0.00 H new 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 0 H TYR A 21 6.716 -0.225 -4.253 1.00 0.00 H new ATOM 0 HA TYR A 21 4.081 0.372 -4.868 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.805 -0.046 -7.077 1.00 0.00 H new ATOM 0 HB3 TYR A 21 6.354 0.125 -6.276 1.00 0.00 H new ATOM 0 HD1 TYR A 21 7.609 -1.859 -5.539 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.967 -2.223 -7.762 1.00 0.00 H new ATOM 0 HE1 TYR A 21 8.088 -4.255 -5.918 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.413 -4.637 -8.101 1.00 0.00 H new ATOM 0 HH TYR A 21 5.799 -6.339 -7.732 1.00 0.00 H new 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 0 H ALA A 22 5.635 -2.820 -4.276 1.00 0.00 H new ATOM 0 HA ALA A 22 3.492 -4.462 -5.135 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.545 -6.141 -3.660 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.772 -5.264 -4.604 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.513 -4.864 -2.889 1.00 0.00 H new 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 0 H SER A 23 4.249 -3.033 -1.845 1.00 0.00 H new ATOM 0 HA SER A 23 1.979 -4.227 -0.610 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.105 -2.912 0.325 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.042 -1.523 0.207 1.00 0.00 H new ATOM 0 HG SER A 23 1.729 -2.341 1.736 1.00 0.00 H new 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 0 H LEU A 24 2.243 -1.466 -2.864 1.00 0.00 H new ATOM 0 HA LEU A 24 0.214 0.218 -2.276 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.607 -1.295 -4.909 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.359 0.158 -4.753 1.00 0.00 H new ATOM 0 HG LEU A 24 2.580 -0.012 -3.938 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.011 1.248 -6.023 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.288 -0.340 -6.375 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.288 1.130 -6.453 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.401 2.453 -3.911 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.679 2.335 -4.345 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.246 1.717 -2.775 1.00 0.00 H new 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 0 H ARG A 25 -0.197 -3.264 -2.995 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.726 -3.649 -3.726 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.114 -4.936 -1.070 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.663 -5.683 -2.558 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.171 -4.636 -2.055 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.304 -6.322 -2.016 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.084 -4.519 -4.379 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.375 -6.242 -4.240 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.465 -5.171 -4.372 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.097 -6.382 -6.269 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.853 -7.661 -7.033 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.635 -7.169 -4.972 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.948 -8.103 -6.305 1.00 0.00 H new 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 -0.940 -0.051 -0.258 1.00 0.00 N flip ATOM 389 CD2 HIS A 26 -0.455 -1.204 1.550 1.00 0.00 C flip ATOM 390 CE1 HIS A 26 0.446 -0.111 -0.156 1.00 0.00 C flip ATOM 391 NE2 HIS A 26 0.683 -0.816 0.953 1.00 0.00 N flip ATOM 0 H HIS A 26 -1.857 -2.784 -0.305 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.981 -2.776 1.117 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.444 0.086 1.093 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.956 -1.091 2.296 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -1.456 0.418 -1.002 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.535 -1.788 2.455 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.173 0.320 -0.828 1.00 0.00 H new 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 0 H TYR A 27 -3.535 -0.110 -1.259 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.640 1.369 -0.913 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.069 1.544 -2.856 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.887 0.207 -3.640 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.086 2.167 -1.554 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.314 1.996 -5.467 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -8.807 3.704 -2.391 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -7.057 3.552 -6.289 1.00 0.00 H new ATOM 0 HH TYR A 27 -8.856 4.759 -5.789 1.00 0.00 H new 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 0 H LEU A 28 -6.417 -0.997 -3.617 1.00 0.00 H new ATOM 0 HA LEU A 28 -9.159 -0.790 -2.538 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.939 -1.273 -5.170 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.292 -2.333 -4.828 1.00 0.00 H new ATOM 0 HG LEU A 28 -10.077 -0.187 -5.817 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -11.730 0.416 -4.049 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -11.534 -1.349 -4.164 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -10.750 -0.451 -2.843 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.813 1.923 -4.515 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.841 1.050 -3.306 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.229 1.248 -4.965 1.00 0.00 H new 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 -5.186 -4.365 0.477 1.00 0.00 O flip ATOM 446 ND2 ASN A 29 -5.203 -6.523 0.194 1.00 0.00 N flip ATOM 0 H ASN A 29 -7.040 -2.387 -1.142 1.00 0.00 H new ATOM 0 HA ASN A 29 -8.718 -4.872 -0.971 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.070 -6.238 -1.486 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.189 -4.861 -2.117 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.549 -7.356 -0.282 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.507 -6.611 0.935 1.00 0.00 H new 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 0 H LEU A 30 -7.946 -1.978 0.341 1.00 0.00 H new ATOM 0 HA LEU A 30 -8.012 -2.996 3.160 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.044 -2.028 3.646 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.774 -1.767 1.935 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.475 0.345 2.539 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.597 1.341 4.628 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.385 -0.223 4.948 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.609 -0.113 4.907 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.422 1.725 2.455 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.432 0.273 2.734 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.373 0.433 1.232 1.00 0.00 H new 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 0 H VAL A 31 -8.672 -0.557 0.598 1.00 0.00 H new ATOM 0 HA VAL A 31 -10.540 0.884 2.433 1.00 0.00 H new ATOM 0 HB VAL A 31 -10.169 2.724 1.052 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -7.732 2.842 0.533 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -8.013 2.083 2.118 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -7.615 1.075 0.707 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -9.356 2.548 -1.302 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -9.237 0.781 -1.122 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -10.827 1.576 -1.059 1.00 0.00 H new 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 0 H THR A 32 -10.186 -1.257 -0.328 1.00 0.00 H new ATOM 0 HA THR A 32 -12.373 -0.827 -1.907 1.00 0.00 H new ATOM 0 HB THR A 32 -10.945 -2.617 -2.473 1.00 0.00 H new ATOM 0 HG1 THR A 32 -12.520 -3.929 -2.911 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.273 -4.382 -0.877 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.879 -2.763 -0.252 1.00 0.00 H new ATOM 0 HG23 THR A 32 -11.296 -3.638 0.375 1.00 0.00 H new 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 0 H ARG A 33 -12.965 -3.615 0.375 1.00 0.00 H new ATOM 0 HA ARG A 33 -15.575 -2.226 0.841 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -15.463 -5.237 0.806 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -16.749 -4.177 0.264 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -16.021 -4.560 -1.866 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -14.632 -3.562 -1.487 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -13.552 -5.552 -2.112 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -13.681 -5.800 -0.382 1.00 0.00 H new ATOM 0 HE ARG A 33 -16.047 -6.808 -1.874 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -14.097 -7.665 0.609 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -13.707 -9.295 0.050 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -14.983 -8.771 -3.161 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -14.204 -9.915 -2.063 1.00 0.00 H new 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 -11.224 -3.403 2.573 1.00 0.00 O flip ATOM 534 NE2 GLN A 34 -11.008 -2.369 4.473 1.00 0.00 N flip ATOM 0 H GLN A 34 -13.065 -4.528 2.186 1.00 0.00 H new ATOM 0 HA GLN A 34 -14.543 -5.064 4.581 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -12.641 -6.131 5.272 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -12.363 -6.118 3.542 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -10.995 -4.533 5.700 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -10.302 -5.348 4.311 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -10.927 -2.374 5.490 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -10.995 -1.485 3.965 1.00 0.00 H new 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 0 H ARG A 35 -13.290 -2.032 3.422 1.00 0.00 H new ATOM 0 HA ARG A 35 -13.118 -0.027 4.465 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -14.941 -1.525 6.386 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -14.431 0.110 6.754 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -15.996 -0.832 4.311 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -16.539 0.272 5.559 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -15.838 1.919 4.113 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -14.236 1.551 4.721 1.00 0.00 H new ATOM 0 HE ARG A 35 -14.069 -0.162 2.770 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -16.935 0.301 1.845 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -16.698 1.432 0.509 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -13.452 2.284 1.474 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -14.748 2.543 0.301 1.00 0.00 H new 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 0 H TYR A 36 -11.973 1.188 6.200 1.00 0.00 H new ATOM 0 HA TYR A 36 -9.641 -0.087 7.103 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -10.720 2.462 7.127 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -10.802 2.050 8.829 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -8.324 1.086 6.164 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -8.990 3.075 9.912 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.886 1.484 6.385 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -6.551 3.474 10.134 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.523 3.207 9.229 1.00 0.00 H new HETATM 588 N NH2 A 37 -11.902 0.068 9.524 1.00 0.00 N TER 591 NH2 A 37 CONECT 569 588 CONECT 588 569 589 590 CONECT 589 588 CONECT 590 588 END