USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 hydrogens (0 hets) HEADER DE NOVO PROTEIN 04-AUG-99 1CQ0 TITLE SOLUTION STRUCTURE OF A HUMAN HYPOCRETIN-2/OREXIN- TITLE 2 B'SOLUTION STRUCTURE OF A HUMAN HYPOCRETIN-2/OREXIN-B ' COMPND MOL_ID: 1; COMPND 2 MOLECULE: PROTEIN (NEW HYPOTHALAMIC NEUROPEPTIDE/OREXIN- COMPND 3 B28); COMPND 4 CHAIN: A; COMPND 5 FRAGMENT: HUMAN HYPOCRETIN-2; COMPND 6 OTHER_DETAILS: SYNTHETIC PEPTIDE SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 OTHER_DETAILS: SYNTHETIC KEYWDS OBESITY, HUMAN HCRT-2/OX-B,NEUROPEPTIDE, SOLUTION STRUCTURE, KEYWDS 2 NMR, DE NOVO PROTEIN EXPDTA SOLUTION NMR AUTHOR K.-H.LEE,E.J.BANG,K.-J.CHAE,D.W.LEE,W.LEE REVDAT 3 24-FEB-09 1CQ0 1 VERSN REVDAT 2 01-APR-03 1CQ0 1 JRNL REVDAT 1 10-JAN-00 1CQ0 0 JRNL AUTH J.H.LEE,E.BANG,K.J.CHAE,J.Y.KIM,D.W.LEE,W.LEE JRNL TITL SOLUTION STRUCTURE OF A NEW HYPOTHALAMIC JRNL TITL 2 NEUROPEPTIDE, HUMAN HYPOCRETIN-2/OREXIN-B. JRNL REF EUR.J.BIOCHEM. V. 266 831 1999 JRNL REFN ISSN 0014-2956 JRNL PMID 10583376 JRNL DOI 10.1046/J.1432-1327.1999.00911.X REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XPLOR 3.85 REMARK 3 AUTHORS : AXEL ET AL. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1CQ0 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-AUG-99. REMARK 100 THE RCSB ID CODE IS RCSB009477. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 7.0 REMARK 210 IONIC STRENGTH : 50 MM SODIUM PHOSPHATE REMARK 210 PRESSURE : 1 BAR REMARK 210 SAMPLE CONTENTS : 2MM REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D-NOESY, TOCSY, DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 11.7 MHZ REMARK 210 SPECTROMETER MODEL : DRX500 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XPLOR 3.85 REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 25 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : REM AVERAGE CONFORMATION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: 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 LEU A 7 -87.94 -64.59 REMARK 500 LEU A 11 -73.44 -69.70 REMARK 500 SER A 18 30.65 -96.99 REMARK 500 ASN A 20 -67.90 -167.18 REMARK 500 THR A 27 29.11 -159.60 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 10 0.09 SIDE_CHAIN REMARK 500 ARG A 13 0.21 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 1CQ0 A 2 28 UNP O43612 OREX_HUMAN 71 97 SEQRES 1 A 28 PHE SER GLY PRO PRO GLY LEU GLN GLY ARG LEU GLN ARG SEQRES 2 A 28 LEU LEU GLN ALA SER GLY ASN HIS ALA ALA GLY ILE LEU SEQRES 3 A 28 THR MET HELIX 1 1 GLY A 6 SER A 18 1 13 HELIX 2 2 HIS A 21 THR A 27 1 7 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 Single : A 1 PHE N :NH3+ 176:sc= 1.03 (180deg=0.94) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0448 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 12 GLN : amide:sc= -0.0219 X(o=-0.022,f=-0.17) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.611 K(o=-0.61,f=-1.1) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 THR OG1 : rot -37:sc= 0.422 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 14.035 0.577 8.925 1.00 5.20 N ATOM 2 CA PHE A 1 14.136 -0.728 9.641 1.00 4.57 C ATOM 3 C PHE A 1 14.345 -1.866 8.638 1.00 3.93 C ATOM 4 O PHE A 1 15.087 -2.795 8.886 1.00 4.01 O ATOM 5 CB PHE A 1 12.798 -0.887 10.364 1.00 4.72 C ATOM 6 CG PHE A 1 12.454 0.398 11.077 1.00 5.14 C ATOM 7 CD1 PHE A 1 13.436 1.077 11.808 1.00 5.53 C ATOM 8 CD2 PHE A 1 11.153 0.911 11.007 1.00 5.57 C ATOM 9 CE1 PHE A 1 13.117 2.269 12.470 1.00 6.28 C ATOM 10 CE2 PHE A 1 10.835 2.103 11.668 1.00 6.34 C ATOM 11 CZ PHE A 1 11.816 2.782 12.400 1.00 6.67 C ATOM 0 H1 PHE A 1 13.826 1.333 9.608 1.00 5.20 H new ATOM 0 H2 PHE A 1 14.936 0.782 8.447 1.00 5.20 H new ATOM 0 H3 PHE A 1 13.273 0.528 8.219 1.00 5.20 H new ATOM 0 HA PHE A 1 14.978 -0.757 10.333 1.00 4.57 H new ATOM 0 HB2 PHE A 1 12.015 -1.140 9.650 1.00 4.72 H new ATOM 0 HB3 PHE A 1 12.854 -1.708 11.079 1.00 4.72 H new ATOM 0 HD1 PHE A 1 14.440 0.682 11.861 1.00 5.53 H new ATOM 0 HD2 PHE A 1 10.395 0.387 10.443 1.00 5.57 H new ATOM 0 HE1 PHE A 1 13.874 2.793 13.035 1.00 6.28 H new ATOM 0 HE2 PHE A 1 9.832 2.499 11.613 1.00 6.34 H new ATOM 0 HZ PHE A 1 11.570 3.701 12.911 1.00 6.67 H new ATOM 23 N SER A 2 13.695 -1.800 7.509 1.00 3.75 N ATOM 24 CA SER A 2 13.857 -2.879 6.492 1.00 3.47 C ATOM 25 C SER A 2 14.875 -2.456 5.430 1.00 2.91 C ATOM 26 O SER A 2 15.504 -1.422 5.536 1.00 3.45 O ATOM 27 CB SER A 2 12.471 -3.046 5.869 1.00 4.37 C ATOM 28 OG SER A 2 12.420 -2.336 4.639 1.00 4.99 O ATOM 0 H SER A 2 13.059 -1.047 7.246 1.00 3.75 H new ATOM 0 HA SER A 2 14.222 -3.808 6.930 1.00 3.47 H new ATOM 0 HB2 SER A 2 12.260 -4.102 5.701 1.00 4.37 H new ATOM 0 HB3 SER A 2 11.706 -2.672 6.550 1.00 4.37 H new ATOM 0 HG SER A 2 11.533 -2.442 4.236 1.00 4.99 H new ATOM 34 N GLY A 3 15.042 -3.247 4.406 1.00 2.34 N ATOM 35 CA GLY A 3 16.019 -2.890 3.339 1.00 2.35 C ATOM 36 C GLY A 3 15.318 -2.063 2.260 1.00 1.62 C ATOM 37 O GLY A 3 15.322 -0.849 2.307 1.00 1.68 O ATOM 0 H GLY A 3 14.544 -4.125 4.262 1.00 2.34 H new ATOM 0 HA2 GLY A 3 16.848 -2.324 3.765 1.00 2.35 H new ATOM 0 HA3 GLY A 3 16.442 -3.794 2.901 1.00 2.35 H new ATOM 41 N PRO A 4 14.737 -2.755 1.319 1.00 1.51 N ATOM 42 CA PRO A 4 14.019 -2.082 0.209 1.00 1.43 C ATOM 43 C PRO A 4 12.697 -1.490 0.710 1.00 1.61 C ATOM 44 O PRO A 4 11.790 -2.213 1.070 1.00 1.72 O ATOM 45 CB PRO A 4 13.766 -3.209 -0.788 1.00 1.97 C ATOM 46 CG PRO A 4 13.777 -4.461 0.030 1.00 2.35 C ATOM 47 CD PRO A 4 14.693 -4.217 1.202 1.00 2.16 C ATOM 0 HA PRO A 4 14.579 -1.253 -0.225 1.00 1.43 H new ATOM 0 HB2 PRO A 4 12.811 -3.079 -1.297 1.00 1.97 H new ATOM 0 HB3 PRO A 4 14.537 -3.234 -1.558 1.00 1.97 H new ATOM 0 HG2 PRO A 4 12.772 -4.707 0.372 1.00 2.35 H new ATOM 0 HG3 PRO A 4 14.127 -5.306 -0.563 1.00 2.35 H new ATOM 0 HD2 PRO A 4 14.309 -4.679 2.112 1.00 2.16 H new ATOM 0 HD3 PRO A 4 15.685 -4.634 1.027 1.00 2.16 H new ATOM 55 N PRO A 5 12.636 -0.183 0.715 1.00 2.01 N ATOM 56 CA PRO A 5 11.422 0.529 1.173 1.00 2.58 C ATOM 57 C PRO A 5 10.435 0.724 0.026 1.00 2.51 C ATOM 58 O PRO A 5 9.603 1.609 0.042 1.00 3.10 O ATOM 59 CB PRO A 5 11.962 1.873 1.632 1.00 3.22 C ATOM 60 CG PRO A 5 13.225 2.083 0.844 1.00 2.95 C ATOM 61 CD PRO A 5 13.687 0.746 0.313 1.00 2.25 C ATOM 0 HA PRO A 5 10.882 -0.014 1.949 1.00 2.58 H new ATOM 0 HB2 PRO A 5 11.244 2.671 1.443 1.00 3.22 H new ATOM 0 HB3 PRO A 5 12.163 1.871 2.703 1.00 3.22 H new ATOM 0 HG2 PRO A 5 13.048 2.776 0.022 1.00 2.95 H new ATOM 0 HG3 PRO A 5 13.995 2.527 1.475 1.00 2.95 H new ATOM 0 HD2 PRO A 5 13.806 0.768 -0.770 1.00 2.25 H new ATOM 0 HD3 PRO A 5 14.651 0.462 0.734 1.00 2.25 H new ATOM 69 N GLY A 6 10.529 -0.099 -0.959 1.00 1.96 N ATOM 70 CA GLY A 6 9.609 0.008 -2.127 1.00 2.14 C ATOM 71 C GLY A 6 8.838 -1.303 -2.292 1.00 1.73 C ATOM 72 O GLY A 6 7.684 -1.312 -2.674 1.00 1.70 O ATOM 0 H GLY A 6 11.210 -0.856 -1.016 1.00 1.96 H new ATOM 0 HA2 GLY A 6 8.914 0.835 -1.981 1.00 2.14 H new ATOM 0 HA3 GLY A 6 10.177 0.225 -3.032 1.00 2.14 H new ATOM 76 N LEU A 7 9.465 -2.411 -2.005 1.00 1.47 N ATOM 77 CA LEU A 7 8.768 -3.720 -2.144 1.00 1.17 C ATOM 78 C LEU A 7 7.606 -3.806 -1.157 1.00 1.00 C ATOM 79 O LEU A 7 6.482 -3.462 -1.467 1.00 0.87 O ATOM 80 CB LEU A 7 9.832 -4.772 -1.824 1.00 1.14 C ATOM 81 CG LEU A 7 10.343 -5.393 -3.124 1.00 1.30 C ATOM 82 CD1 LEU A 7 11.578 -4.628 -3.605 1.00 1.71 C ATOM 83 CD2 LEU A 7 10.716 -6.857 -2.877 1.00 2.07 C ATOM 0 H LEU A 7 10.430 -2.466 -1.680 1.00 1.47 H new ATOM 0 HA LEU A 7 8.346 -3.862 -3.139 1.00 1.17 H new ATOM 0 HB2 LEU A 7 10.657 -4.315 -1.278 1.00 1.14 H new ATOM 0 HB3 LEU A 7 9.412 -5.545 -1.180 1.00 1.14 H new ATOM 0 HG LEU A 7 9.563 -5.338 -3.883 1.00 1.30 H new ATOM 0 HD11 LEU A 7 11.942 -5.071 -4.532 1.00 1.71 H new ATOM 0 HD12 LEU A 7 11.314 -3.585 -3.780 1.00 1.71 H new ATOM 0 HD13 LEU A 7 12.358 -4.682 -2.846 1.00 1.71 H new ATOM 0 HD21 LEU A 7 11.081 -7.301 -3.803 1.00 2.07 H new ATOM 0 HD22 LEU A 7 11.496 -6.911 -2.117 1.00 2.07 H new ATOM 0 HD23 LEU A 7 9.837 -7.403 -2.534 1.00 2.07 H new ATOM 95 N GLN A 8 7.872 -4.261 0.029 1.00 1.14 N ATOM 96 CA GLN A 8 6.793 -4.371 1.045 1.00 1.20 C ATOM 97 C GLN A 8 6.015 -3.063 1.107 1.00 1.22 C ATOM 98 O GLN A 8 4.849 -3.027 1.454 1.00 1.16 O ATOM 99 CB GLN A 8 7.511 -4.640 2.368 1.00 1.57 C ATOM 100 CG GLN A 8 7.327 -6.106 2.762 1.00 1.82 C ATOM 101 CD GLN A 8 8.144 -6.404 4.021 1.00 2.12 C ATOM 102 OE1 GLN A 8 8.185 -5.605 4.936 1.00 2.64 O ATOM 103 NE2 GLN A 8 8.800 -7.528 4.107 1.00 2.64 N ATOM 0 H GLN A 8 8.794 -4.564 0.342 1.00 1.14 H new ATOM 0 HA GLN A 8 6.078 -5.161 0.813 1.00 1.20 H new ATOM 0 HB2 GLN A 8 8.572 -4.409 2.271 1.00 1.57 H new ATOM 0 HB3 GLN A 8 7.113 -3.991 3.148 1.00 1.57 H new ATOM 0 HG2 GLN A 8 6.273 -6.315 2.942 1.00 1.82 H new ATOM 0 HG3 GLN A 8 7.646 -6.755 1.947 1.00 1.82 H new ATOM 0 HE21 GLN A 8 8.766 -8.199 3.339 1.00 2.64 H new ATOM 0 HE22 GLN A 8 9.347 -7.736 4.942 1.00 2.64 H new ATOM 112 N GLY A 9 6.656 -1.993 0.747 1.00 1.40 N ATOM 113 CA GLY A 9 5.973 -0.674 0.755 1.00 1.55 C ATOM 114 C GLY A 9 4.999 -0.642 -0.412 1.00 1.31 C ATOM 115 O GLY A 9 3.798 -0.619 -0.233 1.00 1.18 O ATOM 0 H GLY A 9 7.630 -1.974 0.445 1.00 1.40 H new ATOM 0 HA2 GLY A 9 5.445 -0.524 1.697 1.00 1.55 H new ATOM 0 HA3 GLY A 9 6.701 0.133 0.666 1.00 1.55 H new ATOM 119 N ARG A 10 5.507 -0.672 -1.612 1.00 1.32 N ATOM 120 CA ARG A 10 4.604 -0.674 -2.788 1.00 1.26 C ATOM 121 C ARG A 10 3.629 -1.834 -2.643 1.00 0.90 C ATOM 122 O ARG A 10 2.488 -1.774 -3.056 1.00 0.86 O ATOM 123 CB ARG A 10 5.516 -0.872 -4.000 1.00 1.46 C ATOM 124 CG ARG A 10 4.729 -0.594 -5.283 1.00 1.71 C ATOM 125 CD ARG A 10 5.679 -0.628 -6.482 1.00 2.34 C ATOM 126 NE ARG A 10 4.803 -0.436 -7.671 1.00 2.72 N ATOM 127 CZ ARG A 10 5.242 -0.743 -8.861 1.00 3.36 C ATOM 128 NH1 ARG A 10 6.521 -0.903 -9.064 1.00 3.97 N ATOM 129 NH2 ARG A 10 4.402 -0.890 -9.849 1.00 3.74 N ATOM 0 H ARG A 10 6.504 -0.695 -1.826 1.00 1.32 H new ATOM 0 HA ARG A 10 4.022 0.243 -2.887 1.00 1.26 H new ATOM 0 HB2 ARG A 10 6.374 -0.203 -3.935 1.00 1.46 H new ATOM 0 HB3 ARG A 10 5.905 -1.890 -4.013 1.00 1.46 H new ATOM 0 HG2 ARG A 10 3.942 -1.338 -5.408 1.00 1.71 H new ATOM 0 HG3 ARG A 10 4.241 0.379 -5.219 1.00 1.71 H new ATOM 0 HD2 ARG A 10 6.430 0.159 -6.413 1.00 2.34 H new ATOM 0 HD3 ARG A 10 6.215 -1.576 -6.535 1.00 2.34 H new ATOM 0 HE ARG A 10 3.860 -0.065 -7.555 1.00 2.72 H new ATOM 0 HH11 ARG A 10 7.178 -0.788 -8.292 1.00 3.97 H new ATOM 0 HH12 ARG A 10 6.864 -1.143 -9.994 1.00 3.97 H new ATOM 0 HH21 ARG A 10 3.402 -0.765 -9.691 1.00 3.74 H new ATOM 0 HH22 ARG A 10 4.745 -1.130 -10.779 1.00 3.74 H new ATOM 143 N LEU A 11 4.087 -2.881 -2.026 1.00 0.73 N ATOM 144 CA LEU A 11 3.236 -4.067 -1.797 1.00 0.61 C ATOM 145 C LEU A 11 2.171 -3.720 -0.776 1.00 0.57 C ATOM 146 O LEU A 11 1.027 -3.538 -1.099 1.00 0.52 O ATOM 147 CB LEU A 11 4.181 -5.139 -1.253 1.00 0.76 C ATOM 148 CG LEU A 11 5.071 -5.656 -2.385 1.00 0.92 C ATOM 149 CD1 LEU A 11 6.190 -6.520 -1.800 1.00 1.11 C ATOM 150 CD2 LEU A 11 4.231 -6.496 -3.350 1.00 1.33 C ATOM 0 H LEU A 11 5.037 -2.963 -1.664 1.00 0.73 H new ATOM 0 HA LEU A 11 2.729 -4.408 -2.700 1.00 0.61 H new ATOM 0 HB2 LEU A 11 4.795 -4.726 -0.453 1.00 0.76 H new ATOM 0 HB3 LEU A 11 3.608 -5.960 -0.823 1.00 0.76 H new ATOM 0 HG LEU A 11 5.506 -4.812 -2.920 1.00 0.92 H new ATOM 0 HD11 LEU A 11 6.824 -6.889 -2.606 1.00 1.11 H new ATOM 0 HD12 LEU A 11 6.788 -5.923 -1.111 1.00 1.11 H new ATOM 0 HD13 LEU A 11 5.756 -7.365 -1.265 1.00 1.11 H new ATOM 0 HD21 LEU A 11 4.864 -6.865 -4.157 1.00 1.33 H new ATOM 0 HD22 LEU A 11 3.797 -7.340 -2.814 1.00 1.33 H new ATOM 0 HD23 LEU A 11 3.433 -5.882 -3.767 1.00 1.33 H new ATOM 162 N GLN A 12 2.546 -3.606 0.453 1.00 0.78 N ATOM 163 CA GLN A 12 1.555 -3.250 1.492 1.00 0.98 C ATOM 164 C GLN A 12 0.765 -2.034 1.028 1.00 0.86 C ATOM 165 O GLN A 12 -0.405 -1.890 1.308 1.00 0.87 O ATOM 166 CB GLN A 12 2.375 -2.923 2.741 1.00 1.34 C ATOM 167 CG GLN A 12 3.059 -4.193 3.250 1.00 1.73 C ATOM 168 CD GLN A 12 2.557 -4.514 4.659 1.00 2.23 C ATOM 169 OE1 GLN A 12 1.370 -4.482 4.915 1.00 2.79 O ATOM 170 NE2 GLN A 12 3.418 -4.825 5.589 1.00 2.83 N ATOM 0 H GLN A 12 3.499 -3.744 0.788 1.00 0.78 H new ATOM 0 HA GLN A 12 0.842 -4.051 1.690 1.00 0.98 H new ATOM 0 HB2 GLN A 12 3.121 -2.163 2.510 1.00 1.34 H new ATOM 0 HB3 GLN A 12 1.729 -2.510 3.515 1.00 1.34 H new ATOM 0 HG2 GLN A 12 2.849 -5.026 2.579 1.00 1.73 H new ATOM 0 HG3 GLN A 12 4.140 -4.057 3.260 1.00 1.73 H new ATOM 0 HE21 GLN A 12 4.415 -4.852 5.373 1.00 2.83 H new ATOM 0 HE22 GLN A 12 3.094 -5.041 6.532 1.00 2.83 H new ATOM 179 N ARG A 13 1.404 -1.168 0.303 1.00 0.86 N ATOM 180 CA ARG A 13 0.715 0.042 -0.201 1.00 0.94 C ATOM 181 C ARG A 13 -0.270 -0.341 -1.291 1.00 0.67 C ATOM 182 O ARG A 13 -1.469 -0.209 -1.144 1.00 0.59 O ATOM 183 CB ARG A 13 1.821 0.934 -0.765 1.00 1.23 C ATOM 184 CG ARG A 13 1.202 2.186 -1.388 1.00 1.76 C ATOM 185 CD ARG A 13 2.312 3.093 -1.924 1.00 2.07 C ATOM 186 NE ARG A 13 1.786 4.477 -1.767 1.00 2.53 N ATOM 187 CZ ARG A 13 1.453 4.919 -0.585 1.00 3.03 C ATOM 188 NH1 ARG A 13 2.223 4.679 0.442 1.00 3.52 N ATOM 189 NH2 ARG A 13 0.352 5.601 -0.429 1.00 3.60 N ATOM 0 H ARG A 13 2.385 -1.248 0.035 1.00 0.86 H new ATOM 0 HA ARG A 13 0.150 0.550 0.580 1.00 0.94 H new ATOM 0 HB2 ARG A 13 2.515 1.215 0.027 1.00 1.23 H new ATOM 0 HB3 ARG A 13 2.396 0.389 -1.514 1.00 1.23 H new ATOM 0 HG2 ARG A 13 0.525 1.906 -2.195 1.00 1.76 H new ATOM 0 HG3 ARG A 13 0.609 2.719 -0.645 1.00 1.76 H new ATOM 0 HD2 ARG A 13 3.238 2.957 -1.365 1.00 2.07 H new ATOM 0 HD3 ARG A 13 2.534 2.871 -2.968 1.00 2.07 H new ATOM 0 HE ARG A 13 1.686 5.080 -2.584 1.00 2.53 H new ATOM 0 HH11 ARG A 13 3.084 4.146 0.320 1.00 3.52 H new ATOM 0 HH12 ARG A 13 1.963 5.024 1.366 1.00 3.52 H new ATOM 0 HH21 ARG A 13 -0.249 5.789 -1.231 1.00 3.60 H new ATOM 0 HH22 ARG A 13 0.092 5.946 0.495 1.00 3.60 H new ATOM 203 N LEU A 14 0.233 -0.826 -2.379 1.00 0.66 N ATOM 204 CA LEU A 14 -0.669 -1.234 -3.493 1.00 0.73 C ATOM 205 C LEU A 14 -1.608 -2.329 -3.002 1.00 0.59 C ATOM 206 O LEU A 14 -2.752 -2.420 -3.402 1.00 0.73 O ATOM 207 CB LEU A 14 0.252 -1.739 -4.613 1.00 1.01 C ATOM 208 CG LEU A 14 0.729 -3.164 -4.315 1.00 0.90 C ATOM 209 CD1 LEU A 14 -0.355 -4.165 -4.721 1.00 1.17 C ATOM 210 CD2 LEU A 14 2.004 -3.448 -5.112 1.00 1.08 C ATOM 0 H LEU A 14 1.229 -0.961 -2.553 1.00 0.66 H new ATOM 0 HA LEU A 14 -1.292 -0.415 -3.853 1.00 0.73 H new ATOM 0 HB2 LEU A 14 -0.279 -1.719 -5.565 1.00 1.01 H new ATOM 0 HB3 LEU A 14 1.111 -1.075 -4.712 1.00 1.01 H new ATOM 0 HG LEU A 14 0.932 -3.262 -3.249 1.00 0.90 H new ATOM 0 HD11 LEU A 14 -0.013 -5.178 -4.508 1.00 1.17 H new ATOM 0 HD12 LEU A 14 -1.266 -3.963 -4.157 1.00 1.17 H new ATOM 0 HD13 LEU A 14 -0.559 -4.068 -5.787 1.00 1.17 H new ATOM 0 HD21 LEU A 14 2.346 -4.461 -4.902 1.00 1.08 H new ATOM 0 HD22 LEU A 14 1.797 -3.348 -6.177 1.00 1.08 H new ATOM 0 HD23 LEU A 14 2.779 -2.737 -4.825 1.00 1.08 H new ATOM 222 N LEU A 15 -1.127 -3.143 -2.115 1.00 0.53 N ATOM 223 CA LEU A 15 -1.972 -4.234 -1.557 1.00 0.78 C ATOM 224 C LEU A 15 -3.006 -3.640 -0.618 1.00 0.76 C ATOM 225 O LEU A 15 -4.196 -3.755 -0.830 1.00 0.89 O ATOM 226 CB LEU A 15 -1.013 -5.150 -0.795 1.00 0.94 C ATOM 227 CG LEU A 15 -0.026 -5.787 -1.774 1.00 1.19 C ATOM 228 CD1 LEU A 15 1.123 -6.431 -0.996 1.00 1.35 C ATOM 229 CD2 LEU A 15 -0.745 -6.858 -2.597 1.00 1.68 C ATOM 0 H LEU A 15 -0.177 -3.102 -1.747 1.00 0.53 H new ATOM 0 HA LEU A 15 -2.508 -4.782 -2.332 1.00 0.78 H new ATOM 0 HB2 LEU A 15 -0.474 -4.580 -0.038 1.00 0.94 H new ATOM 0 HB3 LEU A 15 -1.573 -5.925 -0.271 1.00 0.94 H new ATOM 0 HG LEU A 15 0.371 -5.020 -2.439 1.00 1.19 H new ATOM 0 HD11 LEU A 15 1.826 -6.885 -1.695 1.00 1.35 H new ATOM 0 HD12 LEU A 15 1.636 -5.670 -0.408 1.00 1.35 H new ATOM 0 HD13 LEU A 15 0.727 -7.198 -0.330 1.00 1.35 H new ATOM 0 HD21 LEU A 15 -0.042 -7.313 -3.295 1.00 1.68 H new ATOM 0 HD22 LEU A 15 -1.141 -7.624 -1.930 1.00 1.68 H new ATOM 0 HD23 LEU A 15 -1.564 -6.401 -3.152 1.00 1.68 H new ATOM 241 N GLN A 16 -2.562 -2.996 0.415 1.00 0.73 N ATOM 242 CA GLN A 16 -3.531 -2.383 1.362 1.00 0.88 C ATOM 243 C GLN A 16 -4.403 -1.382 0.612 1.00 0.67 C ATOM 244 O GLN A 16 -5.611 -1.356 0.748 1.00 0.73 O ATOM 245 CB GLN A 16 -2.696 -1.679 2.431 1.00 1.06 C ATOM 246 CG GLN A 16 -3.618 -1.144 3.528 1.00 1.64 C ATOM 247 CD GLN A 16 -2.781 -0.447 4.603 1.00 2.00 C ATOM 248 OE1 GLN A 16 -1.862 0.285 4.295 1.00 2.55 O ATOM 249 NE2 GLN A 16 -3.063 -0.646 5.862 1.00 2.52 N ATOM 0 H GLN A 16 -1.577 -2.866 0.647 1.00 0.73 H new ATOM 0 HA GLN A 16 -4.190 -3.125 1.814 1.00 0.88 H new ATOM 0 HB2 GLN A 16 -1.971 -2.373 2.857 1.00 1.06 H new ATOM 0 HB3 GLN A 16 -2.130 -0.861 1.985 1.00 1.06 H new ATOM 0 HG2 GLN A 16 -4.339 -0.445 3.103 1.00 1.64 H new ATOM 0 HG3 GLN A 16 -4.188 -1.961 3.969 1.00 1.64 H new ATOM 0 HE21 GLN A 16 -3.835 -1.261 6.121 1.00 2.52 H new ATOM 0 HE22 GLN A 16 -2.512 -0.187 6.587 1.00 2.52 H new ATOM 258 N ALA A 17 -3.789 -0.568 -0.187 1.00 0.54 N ATOM 259 CA ALA A 17 -4.551 0.438 -0.969 1.00 0.50 C ATOM 260 C ALA A 17 -5.447 -0.268 -1.986 1.00 0.47 C ATOM 261 O ALA A 17 -6.619 0.027 -2.104 1.00 0.54 O ATOM 262 CB ALA A 17 -3.493 1.283 -1.678 1.00 0.68 C ATOM 0 H ALA A 17 -2.780 -0.554 -0.335 1.00 0.54 H new ATOM 0 HA ALA A 17 -5.197 1.050 -0.340 1.00 0.50 H new ATOM 0 HB1 ALA A 17 -3.982 2.051 -2.278 1.00 0.68 H new ATOM 0 HB2 ALA A 17 -2.849 1.757 -0.937 1.00 0.68 H new ATOM 0 HB3 ALA A 17 -2.892 0.645 -2.326 1.00 0.68 H new ATOM 268 N SER A 18 -4.910 -1.207 -2.718 1.00 0.56 N ATOM 269 CA SER A 18 -5.736 -1.929 -3.710 1.00 0.82 C ATOM 270 C SER A 18 -6.222 -3.237 -3.107 1.00 0.94 C ATOM 271 O SER A 18 -6.424 -4.224 -3.786 1.00 1.20 O ATOM 272 CB SER A 18 -4.823 -2.177 -4.910 1.00 1.02 C ATOM 273 OG SER A 18 -5.602 -2.184 -6.099 1.00 1.79 O ATOM 0 H SER A 18 -3.934 -1.501 -2.667 1.00 0.56 H new ATOM 0 HA SER A 18 -6.619 -1.364 -4.008 1.00 0.82 H new ATOM 0 HB2 SER A 18 -4.059 -1.402 -4.967 1.00 1.02 H new ATOM 0 HB3 SER A 18 -4.304 -3.129 -4.796 1.00 1.02 H new ATOM 0 HG SER A 18 -5.019 -2.341 -6.871 1.00 1.79 H new ATOM 279 N GLY A 19 -6.408 -3.235 -1.825 1.00 0.86 N ATOM 280 CA GLY A 19 -6.884 -4.466 -1.131 1.00 1.12 C ATOM 281 C GLY A 19 -7.233 -4.148 0.327 1.00 1.19 C ATOM 282 O GLY A 19 -7.196 -5.011 1.181 1.00 1.43 O ATOM 0 H GLY A 19 -6.251 -2.430 -1.218 1.00 0.86 H new ATOM 0 HA2 GLY A 19 -7.759 -4.866 -1.643 1.00 1.12 H new ATOM 0 HA3 GLY A 19 -6.113 -5.235 -1.169 1.00 1.12 H new ATOM 286 N ASN A 20 -7.578 -2.922 0.624 1.00 1.05 N ATOM 287 CA ASN A 20 -7.933 -2.572 2.030 1.00 1.24 C ATOM 288 C ASN A 20 -8.595 -1.202 2.078 1.00 1.16 C ATOM 289 O ASN A 20 -9.769 -1.071 2.361 1.00 1.35 O ATOM 290 CB ASN A 20 -6.607 -2.561 2.791 1.00 1.30 C ATOM 291 CG ASN A 20 -6.849 -2.966 4.246 1.00 1.72 C ATOM 292 OD1 ASN A 20 -7.924 -2.764 4.774 1.00 2.27 O ATOM 293 ND2 ASN A 20 -5.887 -3.535 4.920 1.00 2.14 N ATOM 0 H ASN A 20 -7.629 -2.152 -0.043 1.00 1.05 H new ATOM 0 HA ASN A 20 -8.639 -3.280 2.465 1.00 1.24 H new ATOM 0 HB2 ASN A 20 -5.902 -3.248 2.324 1.00 1.30 H new ATOM 0 HB3 ASN A 20 -6.160 -1.568 2.749 1.00 1.30 H new ATOM 0 HD21 ASN A 20 -6.038 -3.810 5.891 1.00 2.14 H new ATOM 0 HD22 ASN A 20 -4.984 -3.704 4.476 1.00 2.14 H new ATOM 300 N HIS A 21 -7.849 -0.185 1.793 1.00 0.98 N ATOM 301 CA HIS A 21 -8.421 1.189 1.807 1.00 1.00 C ATOM 302 C HIS A 21 -8.499 1.727 0.384 1.00 0.62 C ATOM 303 O HIS A 21 -8.341 2.907 0.133 1.00 0.58 O ATOM 304 CB HIS A 21 -7.462 2.023 2.656 1.00 1.32 C ATOM 305 CG HIS A 21 -8.015 2.162 4.048 1.00 1.69 C ATOM 306 ND1 HIS A 21 -8.160 3.393 4.667 1.00 2.05 N ATOM 307 CD2 HIS A 21 -8.463 1.232 4.954 1.00 2.63 C ATOM 308 CE1 HIS A 21 -8.675 3.174 5.890 1.00 2.76 C ATOM 309 NE2 HIS A 21 -8.880 1.874 6.116 1.00 3.13 N ATOM 0 H HIS A 21 -6.860 -0.240 1.548 1.00 0.98 H new ATOM 0 HA HIS A 21 -9.431 1.215 2.215 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -6.481 1.548 2.689 1.00 1.32 H new ATOM 0 HB3 HIS A 21 -7.325 3.007 2.208 1.00 1.32 H new ATOM 0 HD2 HIS A 21 -8.488 0.165 4.790 1.00 2.63 H new ATOM 0 HE1 HIS A 21 -8.896 3.955 6.603 1.00 2.76 H new ATOM 0 HE2 HIS A 21 -9.260 1.444 6.959 1.00 3.13 H new ATOM 317 N ALA A 22 -8.753 0.858 -0.545 1.00 0.64 N ATOM 318 CA ALA A 22 -8.856 1.288 -1.962 1.00 0.74 C ATOM 319 C ALA A 22 -9.936 2.349 -2.090 1.00 0.76 C ATOM 320 O ALA A 22 -9.854 3.254 -2.900 1.00 0.84 O ATOM 321 CB ALA A 22 -9.231 0.029 -2.743 1.00 1.17 C ATOM 0 H ALA A 22 -8.895 -0.139 -0.384 1.00 0.64 H new ATOM 0 HA ALA A 22 -7.929 1.722 -2.338 1.00 0.74 H new ATOM 0 HB1 ALA A 22 -9.325 0.272 -3.801 1.00 1.17 H new ATOM 0 HB2 ALA A 22 -8.456 -0.726 -2.611 1.00 1.17 H new ATOM 0 HB3 ALA A 22 -10.181 -0.359 -2.374 1.00 1.17 H new ATOM 327 N ALA A 23 -10.937 2.254 -1.273 1.00 0.89 N ATOM 328 CA ALA A 23 -12.022 3.268 -1.317 1.00 1.02 C ATOM 329 C ALA A 23 -11.504 4.546 -0.691 1.00 0.76 C ATOM 330 O ALA A 23 -11.537 5.605 -1.290 1.00 0.72 O ATOM 331 CB ALA A 23 -13.179 2.678 -0.511 1.00 1.41 C ATOM 0 H ALA A 23 -11.054 1.519 -0.575 1.00 0.89 H new ATOM 0 HA ALA A 23 -12.351 3.502 -2.329 1.00 1.02 H new ATOM 0 HB1 ALA A 23 -14.013 3.380 -0.505 1.00 1.41 H new ATOM 0 HB2 ALA A 23 -13.497 1.740 -0.965 1.00 1.41 H new ATOM 0 HB3 ALA A 23 -12.853 2.494 0.513 1.00 1.41 H new ATOM 337 N GLY A 24 -10.963 4.449 0.485 1.00 0.83 N ATOM 338 CA GLY A 24 -10.377 5.654 1.103 1.00 0.97 C ATOM 339 C GLY A 24 -9.251 6.125 0.182 1.00 0.86 C ATOM 340 O GLY A 24 -8.807 7.254 0.256 1.00 1.13 O ATOM 0 H GLY A 24 -10.903 3.594 1.038 1.00 0.83 H new ATOM 0 HA2 GLY A 24 -11.131 6.433 1.220 1.00 0.97 H new ATOM 0 HA3 GLY A 24 -9.993 5.429 2.098 1.00 0.97 H new ATOM 344 N ILE A 25 -8.801 5.267 -0.716 1.00 0.65 N ATOM 345 CA ILE A 25 -7.721 5.677 -1.656 1.00 0.94 C ATOM 346 C ILE A 25 -8.355 6.271 -2.904 1.00 1.05 C ATOM 347 O ILE A 25 -7.860 7.214 -3.490 1.00 1.40 O ATOM 348 CB ILE A 25 -6.961 4.391 -1.985 1.00 0.96 C ATOM 349 CG1 ILE A 25 -6.041 4.032 -0.815 1.00 1.21 C ATOM 350 CG2 ILE A 25 -6.120 4.600 -3.246 1.00 1.32 C ATOM 351 CD1 ILE A 25 -4.869 5.015 -0.763 1.00 1.75 C ATOM 0 H ILE A 25 -9.138 4.311 -0.830 1.00 0.65 H new ATOM 0 HA ILE A 25 -7.052 6.429 -1.237 1.00 0.94 H new ATOM 0 HB ILE A 25 -7.672 3.583 -2.154 1.00 0.96 H new ATOM 0 HG12 ILE A 25 -6.598 4.064 0.122 1.00 1.21 H new ATOM 0 HG13 ILE A 25 -5.670 3.014 -0.930 1.00 1.21 H new ATOM 0 HG21 ILE A 25 -5.579 3.683 -3.479 1.00 1.32 H new ATOM 0 HG22 ILE A 25 -6.773 4.858 -4.080 1.00 1.32 H new ATOM 0 HG23 ILE A 25 -5.408 5.408 -3.079 1.00 1.32 H new ATOM 0 HD11 ILE A 25 -4.215 4.758 0.070 1.00 1.75 H new ATOM 0 HD12 ILE A 25 -4.307 4.961 -1.695 1.00 1.75 H new ATOM 0 HD13 ILE A 25 -5.249 6.027 -0.627 1.00 1.75 H new ATOM 363 N LEU A 26 -9.468 5.732 -3.291 1.00 0.96 N ATOM 364 CA LEU A 26 -10.184 6.262 -4.482 1.00 1.28 C ATOM 365 C LEU A 26 -11.146 7.373 -4.047 1.00 1.21 C ATOM 366 O LEU A 26 -11.817 7.981 -4.857 1.00 1.50 O ATOM 367 CB LEU A 26 -10.957 5.069 -5.047 1.00 1.47 C ATOM 368 CG LEU A 26 -10.154 4.430 -6.181 1.00 2.09 C ATOM 369 CD1 LEU A 26 -10.690 3.025 -6.459 1.00 2.56 C ATOM 370 CD2 LEU A 26 -10.288 5.285 -7.444 1.00 2.82 C ATOM 0 H LEU A 26 -9.919 4.941 -2.832 1.00 0.96 H new ATOM 0 HA LEU A 26 -9.508 6.688 -5.224 1.00 1.28 H new ATOM 0 HB2 LEU A 26 -11.142 4.337 -4.261 1.00 1.47 H new ATOM 0 HB3 LEU A 26 -11.930 5.394 -5.415 1.00 1.47 H new ATOM 0 HG LEU A 26 -9.105 4.367 -5.892 1.00 2.09 H new ATOM 0 HD11 LEU A 26 -10.117 2.570 -7.267 1.00 2.56 H new ATOM 0 HD12 LEU A 26 -10.596 2.415 -5.560 1.00 2.56 H new ATOM 0 HD13 LEU A 26 -11.739 3.086 -6.748 1.00 2.56 H new ATOM 0 HD21 LEU A 26 -9.716 4.831 -8.253 1.00 2.82 H new ATOM 0 HD22 LEU A 26 -11.338 5.347 -7.732 1.00 2.82 H new ATOM 0 HD23 LEU A 26 -9.906 6.287 -7.247 1.00 2.82 H new ATOM 382 N THR A 27 -11.212 7.645 -2.768 1.00 0.94 N ATOM 383 CA THR A 27 -12.121 8.715 -2.273 1.00 1.06 C ATOM 384 C THR A 27 -11.668 9.185 -0.886 1.00 1.23 C ATOM 385 O THR A 27 -12.466 9.621 -0.080 1.00 1.56 O ATOM 386 CB THR A 27 -13.501 8.060 -2.195 1.00 1.13 C ATOM 387 OG1 THR A 27 -13.807 7.457 -3.445 1.00 1.53 O ATOM 388 CG2 THR A 27 -14.553 9.119 -1.866 1.00 1.66 C ATOM 0 H THR A 27 -10.672 7.169 -2.045 1.00 0.94 H new ATOM 0 HA THR A 27 -12.125 9.590 -2.922 1.00 1.06 H new ATOM 0 HB THR A 27 -13.500 7.299 -1.414 1.00 1.13 H new ATOM 0 HG1 THR A 27 -13.463 8.018 -4.172 1.00 1.53 H new ATOM 0 HG21 THR A 27 -15.536 8.651 -1.811 1.00 1.66 H new ATOM 0 HG22 THR A 27 -14.317 9.581 -0.907 1.00 1.66 H new ATOM 0 HG23 THR A 27 -14.558 9.881 -2.645 1.00 1.66 H new ATOM 396 N MET A 28 -10.392 9.099 -0.604 1.00 1.31 N ATOM 397 CA MET A 28 -9.886 9.543 0.729 1.00 1.72 C ATOM 398 C MET A 28 -10.574 10.843 1.156 1.00 2.01 C ATOM 399 O MET A 28 -10.939 11.612 0.281 1.00 2.42 O ATOM 400 CB MET A 28 -8.388 9.776 0.527 1.00 2.22 C ATOM 401 CG MET A 28 -7.639 9.438 1.817 1.00 2.93 C ATOM 402 SD MET A 28 -6.102 10.391 1.890 1.00 3.89 S ATOM 403 CE MET A 28 -4.990 9.068 1.354 1.00 4.55 C ATOM 404 OXT MET A 28 -10.723 11.048 2.349 1.00 2.50 O ATOM 0 H MET A 28 -9.680 8.740 -1.240 1.00 1.31 H new ATOM 0 HA MET A 28 -10.086 8.808 1.508 1.00 1.72 H new ATOM 0 HB2 MET A 28 -8.020 9.158 -0.292 1.00 2.22 H new ATOM 0 HB3 MET A 28 -8.205 10.814 0.249 1.00 2.22 H new ATOM 0 HG2 MET A 28 -8.262 9.666 2.682 1.00 2.93 H new ATOM 0 HG3 MET A 28 -7.420 8.371 1.854 1.00 2.93 H new ATOM 0 HE1 MET A 28 -3.966 9.442 1.326 1.00 4.55 H new ATOM 0 HE2 MET A 28 -5.053 8.234 2.053 1.00 4.55 H new ATOM 0 HE3 MET A 28 -5.280 8.730 0.359 1.00 4.55 H new TER 414 MET A 28 END