USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 246 hydrogens (0 hets) HEADER NEUROPEPTIDE 19-SEP-03 1R02 TITLE SOLUTION STRUCTURE OF HUMAN OREXIN-A:REGULATOR OF APPETITE TITLE 2 AND WAKEFULNESS COMPND MOL_ID: 1; COMPND 2 MOLECULE: OREXIN-A; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: HYPOCRETIN-1; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: SYNTHETIC PEPTIDE IS NATURALLY FOUND IN SOURCE 4 HOMO SAPIENS KEYWDS TURN, HELIX-LOOP-HELIX, NEUROPEPTIDE EXPDTA SOLUTION NMR AUTHOR H.-Y.KIM,E.HONG,J.-I.KIM,W.LEE REVDAT 3 24-FEB-09 1R02 1 VERSN REVDAT 2 24-JAN-06 1R02 1 JRNL REVDAT 1 19-SEP-04 1R02 0 JRNL AUTH H.Y.KIM,E.HONG,J.I.KIM,W.LEE JRNL TITL SOLUTION STRUCTURE OF HUMAN OREXIN-A: REGULATOR OF JRNL TITL 2 APPETITE AND WAKEFULNESS. JRNL REF J.BIOCHEM.MOL.BIOL. V. 37 565 2004 JRNL REFN ISSN 1225-8687 JRNL PMID 15479620 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS 1.0 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1R02 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 26-SEP-03. REMARK 100 THE RCSB ID CODE IS RCSB020279. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 278 REMARK 210 PH : 7.0 REMARK 210 IONIC STRENGTH : 50MM K2HPO4 REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 2MM OREXIN-A; 50MM PHOSPHATE REMARK 210 BUFFER; 90% H2O, 10% D2O; 2MM REMARK 210 OREXIN-A; 50MM PHOSPHATE REMARK 210 BUFFER; 100% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, 2D TOCSY, DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ, 600 MHZ REMARK 210 SPECTROMETER MODEL : DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : CNS 1.0, XWINNMR 2.0, NMRPIPE REMARK 210 1.7, SPARKY 3.60 REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED REMARK 210 ANNEALING, MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 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 3 163.12 60.04 REMARK 500 ASP A 5 90.64 -49.45 REMARK 500 CYS A 7 72.50 62.73 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1CQ0 RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF A HUMAN HYPOCRETIN-2/OREXIN-B DBREF 1R02 A 1 33 UNP O43612 OREX_HUMAN 34 66 SEQRES 1 A 33 GLN PRO LEU PRO ASP CYS CYS ARG GLN LYS THR CYS SER SEQRES 2 A 33 CYS ARG LEU TYR GLU LEU LEU HIS GLY ALA GLY ASN HIS SEQRES 3 A 33 ALA ALA GLY ILE LEU THR LEU HELIX 1 1 SER A 13 GLY A 22 1 10 HELIX 2 2 GLY A 24 THR A 32 1 9 SSBOND *** CYS A 6 CYS A 12 1555 1555 2.03 SSBOND *** CYS A 7 CYS A 14 1555 1555 2.03 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 GLN : amide:sc=-0.00467 X(o=-0.0047,f=-0.19) USER MOD Single : A 1 GLN N :NH3+ -142:sc= -2.43! (180deg=-5.38!) USER MOD Single : A 9 GLN : amide:sc= -0.0132 X(o=-0.013,f=-0.27) USER MOD Single : A 10 LYS NZ :NH3+ -154:sc= -0.171 (180deg=-0.989) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HE2:sc= -3.53 K(o=-3.5,f=-7.3!) USER MOD Single : A 25 ASN : amide:sc= 0.167 X(o=0.17,f=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 70:sc= 0.959 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 7.066 21.384 0.641 1.00 11.02 N ATOM 2 CA GLN A 1 5.949 20.973 1.534 1.00 10.36 C ATOM 3 C GLN A 1 5.275 19.686 1.047 1.00 9.45 C ATOM 4 O GLN A 1 5.014 18.782 1.840 1.00 9.34 O ATOM 5 CB GLN A 1 4.928 22.115 1.616 1.00 10.69 C ATOM 6 CG GLN A 1 3.676 21.765 2.403 1.00 11.26 C ATOM 7 CD GLN A 1 3.987 21.223 3.784 1.00 11.68 C ATOM 8 OE1 GLN A 1 3.745 20.021 4.019 1.00 11.97 O ATOM 9 NE2 GLN A 1 4.475 22.002 4.632 1.00 11.90 N ATOM 0 H1 GLN A 1 7.845 21.767 1.214 1.00 11.02 H new ATOM 0 H2 GLN A 1 7.403 20.559 0.104 1.00 11.02 H new ATOM 0 H3 GLN A 1 6.731 22.114 -0.020 1.00 11.02 H new ATOM 0 HA GLN A 1 6.355 20.766 2.524 1.00 10.36 H new ATOM 0 HB2 GLN A 1 5.403 22.982 2.075 1.00 10.69 H new ATOM 0 HB3 GLN A 1 4.641 22.406 0.606 1.00 10.69 H new ATOM 0 HG2 GLN A 1 3.051 22.653 2.498 1.00 11.26 H new ATOM 0 HG3 GLN A 1 3.098 21.026 1.849 1.00 11.26 H new ATOM 0 HE21 GLN A 1 4.653 22.976 4.387 1.00 11.90 H new ATOM 0 HE22 GLN A 1 4.695 21.663 5.569 1.00 11.90 H new ATOM 18 N PRO A 2 4.985 19.578 -0.265 1.00 9.01 N ATOM 19 CA PRO A 2 4.342 18.385 -0.827 1.00 8.36 C ATOM 20 C PRO A 2 5.069 17.099 -0.447 1.00 7.61 C ATOM 21 O PRO A 2 4.476 16.021 -0.438 1.00 7.65 O ATOM 22 CB PRO A 2 4.420 18.613 -2.338 1.00 8.47 C ATOM 23 CG PRO A 2 4.493 20.092 -2.493 1.00 8.99 C ATOM 24 CD PRO A 2 5.254 20.596 -1.300 1.00 9.41 C ATOM 0 HA PRO A 2 3.326 18.260 -0.453 1.00 8.36 H new ATOM 0 HB2 PRO A 2 5.296 18.126 -2.767 1.00 8.47 H new ATOM 0 HB3 PRO A 2 3.547 18.204 -2.846 1.00 8.47 H new ATOM 0 HG2 PRO A 2 4.998 20.363 -3.421 1.00 8.99 H new ATOM 0 HG3 PRO A 2 3.496 20.530 -2.533 1.00 8.99 H new ATOM 0 HD2 PRO A 2 6.320 20.682 -1.511 1.00 9.41 H new ATOM 0 HD3 PRO A 2 4.909 21.583 -0.992 1.00 9.41 H new ATOM 32 N LEU A 3 6.357 17.218 -0.135 1.00 7.22 N ATOM 33 CA LEU A 3 7.159 16.061 0.243 1.00 6.78 C ATOM 34 C LEU A 3 7.187 15.037 -0.890 1.00 5.80 C ATOM 35 O LEU A 3 6.360 15.090 -1.798 1.00 5.70 O ATOM 36 CB LEU A 3 6.595 15.420 1.515 1.00 7.43 C ATOM 37 CG LEU A 3 6.892 16.177 2.811 1.00 8.26 C ATOM 38 CD1 LEU A 3 6.447 15.364 4.017 1.00 8.84 C ATOM 39 CD2 LEU A 3 8.375 16.511 2.912 1.00 8.91 C ATOM 0 H LEU A 3 6.865 18.102 -0.137 1.00 7.22 H new ATOM 0 HA LEU A 3 8.178 16.395 0.436 1.00 6.78 H new ATOM 0 HB2 LEU A 3 5.514 15.326 1.407 1.00 7.43 H new ATOM 0 HB3 LEU A 3 6.996 14.410 1.603 1.00 7.43 H new ATOM 0 HG LEU A 3 6.331 17.111 2.797 1.00 8.26 H new ATOM 0 HD11 LEU A 3 6.666 15.918 4.930 1.00 8.84 H new ATOM 0 HD12 LEU A 3 5.375 15.177 3.954 1.00 8.84 H new ATOM 0 HD13 LEU A 3 6.981 14.414 4.032 1.00 8.84 H new ATOM 0 HD21 LEU A 3 8.564 17.049 3.841 1.00 8.91 H new ATOM 0 HD22 LEU A 3 8.957 15.589 2.901 1.00 8.91 H new ATOM 0 HD23 LEU A 3 8.666 17.134 2.066 1.00 8.91 H new ATOM 51 N PRO A 4 8.143 14.087 -0.855 1.00 5.41 N ATOM 52 CA PRO A 4 8.271 13.051 -1.880 1.00 4.85 C ATOM 53 C PRO A 4 6.918 12.489 -2.304 1.00 3.83 C ATOM 54 O PRO A 4 6.125 12.056 -1.470 1.00 3.70 O ATOM 55 CB PRO A 4 9.122 11.963 -1.203 1.00 5.28 C ATOM 56 CG PRO A 4 9.396 12.451 0.188 1.00 5.78 C ATOM 57 CD PRO A 4 9.170 13.934 0.178 1.00 5.97 C ATOM 0 HA PRO A 4 8.718 13.441 -2.795 1.00 4.85 H new ATOM 0 HB2 PRO A 4 8.593 11.010 -1.184 1.00 5.28 H new ATOM 0 HB3 PRO A 4 10.052 11.800 -1.749 1.00 5.28 H new ATOM 0 HG2 PRO A 4 8.736 11.964 0.906 1.00 5.78 H new ATOM 0 HG3 PRO A 4 10.418 12.217 0.486 1.00 5.78 H new ATOM 0 HD2 PRO A 4 8.830 14.300 1.147 1.00 5.97 H new ATOM 0 HD3 PRO A 4 10.079 14.482 -0.068 1.00 5.97 H new ATOM 65 N ASP A 5 6.661 12.512 -3.609 1.00 3.60 N ATOM 66 CA ASP A 5 5.403 12.018 -4.160 1.00 3.19 C ATOM 67 C ASP A 5 5.063 10.629 -3.623 1.00 2.76 C ATOM 68 O ASP A 5 5.459 9.616 -4.199 1.00 3.40 O ATOM 69 CB ASP A 5 5.478 11.978 -5.687 1.00 4.05 C ATOM 70 CG ASP A 5 4.157 12.332 -6.341 1.00 4.88 C ATOM 71 OD1 ASP A 5 3.122 11.763 -5.934 1.00 5.41 O ATOM 72 OD2 ASP A 5 4.157 13.178 -7.260 1.00 5.37 O ATOM 0 H ASP A 5 7.312 12.870 -4.308 1.00 3.60 H new ATOM 0 HA ASP A 5 4.613 12.703 -3.851 1.00 3.19 H new ATOM 0 HB2 ASP A 5 6.246 12.672 -6.028 1.00 4.05 H new ATOM 0 HB3 ASP A 5 5.783 10.982 -6.007 1.00 4.05 H new ATOM 77 N CYS A 6 4.328 10.593 -2.515 1.00 2.29 N ATOM 78 CA CYS A 6 3.932 9.344 -1.901 1.00 2.54 C ATOM 79 C CYS A 6 2.560 8.906 -2.404 1.00 2.88 C ATOM 80 O CYS A 6 1.599 8.829 -1.638 1.00 3.18 O ATOM 81 CB CYS A 6 3.921 9.486 -0.377 1.00 2.76 C ATOM 82 SG CYS A 6 5.414 8.839 0.444 1.00 3.72 S ATOM 0 H CYS A 6 3.996 11.425 -2.026 1.00 2.29 H new ATOM 0 HA CYS A 6 4.657 8.578 -2.178 1.00 2.54 H new ATOM 0 HB2 CYS A 6 3.808 10.540 -0.122 1.00 2.76 H new ATOM 0 HB3 CYS A 6 3.048 8.967 0.019 1.00 2.76 H new ATOM 87 N CYS A 7 2.476 8.626 -3.702 1.00 3.50 N ATOM 88 CA CYS A 7 1.222 8.201 -4.314 1.00 4.42 C ATOM 89 C CYS A 7 0.168 9.297 -4.203 1.00 5.09 C ATOM 90 O CYS A 7 -0.782 9.187 -3.428 1.00 5.93 O ATOM 91 CB CYS A 7 0.714 6.915 -3.658 1.00 4.57 C ATOM 92 SG CYS A 7 1.771 5.464 -3.955 1.00 4.70 S ATOM 0 H CYS A 7 3.262 8.686 -4.350 1.00 3.50 H new ATOM 0 HA CYS A 7 1.410 8.006 -5.370 1.00 4.42 H new ATOM 0 HB2 CYS A 7 0.630 7.076 -2.583 1.00 4.57 H new ATOM 0 HB3 CYS A 7 -0.289 6.703 -4.028 1.00 4.57 H new ATOM 97 N ARG A 8 0.343 10.357 -4.989 1.00 4.97 N ATOM 98 CA ARG A 8 -0.592 11.476 -4.987 1.00 5.71 C ATOM 99 C ARG A 8 -0.588 12.192 -3.639 1.00 5.67 C ATOM 100 O ARG A 8 -1.576 12.824 -3.260 1.00 6.47 O ATOM 101 CB ARG A 8 -2.004 10.990 -5.320 1.00 6.52 C ATOM 102 CG ARG A 8 -2.388 11.193 -6.775 1.00 7.17 C ATOM 103 CD ARG A 8 -3.003 12.565 -6.999 1.00 7.79 C ATOM 104 NE ARG A 8 -2.182 13.636 -6.440 1.00 8.46 N ATOM 105 CZ ARG A 8 -1.103 14.133 -7.042 1.00 8.96 C ATOM 106 NH1 ARG A 8 -0.703 13.651 -8.212 1.00 8.92 N ATOM 107 NH2 ARG A 8 -0.420 15.116 -6.469 1.00 9.74 N ATOM 0 H ARG A 8 1.125 10.463 -5.635 1.00 4.97 H new ATOM 0 HA ARG A 8 -0.271 12.184 -5.751 1.00 5.71 H new ATOM 0 HB2 ARG A 8 -2.082 9.930 -5.077 1.00 6.52 H new ATOM 0 HB3 ARG A 8 -2.719 11.516 -4.687 1.00 6.52 H new ATOM 0 HG2 ARG A 8 -1.506 11.081 -7.405 1.00 7.17 H new ATOM 0 HG3 ARG A 8 -3.096 10.421 -7.077 1.00 7.17 H new ATOM 0 HD2 ARG A 8 -3.136 12.732 -8.068 1.00 7.79 H new ATOM 0 HD3 ARG A 8 -3.994 12.595 -6.546 1.00 7.79 H new ATOM 0 HE ARG A 8 -2.451 14.026 -5.536 1.00 8.46 H new ATOM 0 HH11 ARG A 8 -1.223 12.894 -8.657 1.00 8.92 H new ATOM 0 HH12 ARG A 8 0.124 14.037 -8.667 1.00 8.92 H new ATOM 0 HH21 ARG A 8 -0.722 15.490 -5.569 1.00 9.74 H new ATOM 0 HH22 ARG A 8 0.407 15.498 -6.928 1.00 9.74 H new ATOM 121 N GLN A 9 0.525 12.091 -2.918 1.00 5.00 N ATOM 122 CA GLN A 9 0.649 12.732 -1.613 1.00 5.35 C ATOM 123 C GLN A 9 -0.448 12.255 -0.667 1.00 4.93 C ATOM 124 O GLN A 9 -0.985 13.034 0.122 1.00 5.51 O ATOM 125 CB GLN A 9 0.583 14.254 -1.763 1.00 6.33 C ATOM 126 CG GLN A 9 1.035 15.008 -0.524 1.00 7.12 C ATOM 127 CD GLN A 9 0.166 16.215 -0.226 1.00 8.09 C ATOM 128 OE1 GLN A 9 -0.329 16.878 -1.138 1.00 8.52 O ATOM 129 NE2 GLN A 9 -0.023 16.507 1.055 1.00 8.65 N ATOM 0 H GLN A 9 1.352 11.573 -3.215 1.00 5.00 H new ATOM 0 HA GLN A 9 1.615 12.456 -1.189 1.00 5.35 H new ATOM 0 HB2 GLN A 9 1.203 14.555 -2.607 1.00 6.33 H new ATOM 0 HB3 GLN A 9 -0.441 14.543 -2.001 1.00 6.33 H new ATOM 0 HG2 GLN A 9 1.020 14.334 0.332 1.00 7.12 H new ATOM 0 HG3 GLN A 9 2.067 15.332 -0.657 1.00 7.12 H new ATOM 0 HE21 GLN A 9 0.406 15.930 1.778 1.00 8.65 H new ATOM 0 HE22 GLN A 9 -0.598 17.308 1.316 1.00 8.65 H new ATOM 138 N LYS A 10 -0.782 10.971 -0.756 1.00 4.31 N ATOM 139 CA LYS A 10 -1.814 10.388 0.079 1.00 4.37 C ATOM 140 C LYS A 10 -1.236 9.834 1.379 1.00 4.08 C ATOM 141 O LYS A 10 -1.820 8.940 1.988 1.00 4.54 O ATOM 142 CB LYS A 10 -2.545 9.280 -0.681 1.00 4.46 C ATOM 143 CG LYS A 10 -4.049 9.280 -0.459 1.00 5.62 C ATOM 144 CD LYS A 10 -4.769 10.085 -1.529 1.00 6.45 C ATOM 145 CE LYS A 10 -4.878 11.550 -1.144 1.00 7.39 C ATOM 146 NZ LYS A 10 -5.617 11.735 0.136 1.00 8.31 N ATOM 0 H LYS A 10 -0.347 10.315 -1.404 1.00 4.31 H new ATOM 0 HA LYS A 10 -2.520 11.178 0.334 1.00 4.37 H new ATOM 0 HB2 LYS A 10 -2.343 9.388 -1.747 1.00 4.46 H new ATOM 0 HB3 LYS A 10 -2.141 8.314 -0.376 1.00 4.46 H new ATOM 0 HG2 LYS A 10 -4.419 8.255 -0.463 1.00 5.62 H new ATOM 0 HG3 LYS A 10 -4.273 9.696 0.523 1.00 5.62 H new ATOM 0 HD2 LYS A 10 -4.235 9.995 -2.475 1.00 6.45 H new ATOM 0 HD3 LYS A 10 -5.766 9.674 -1.686 1.00 6.45 H new ATOM 0 HE2 LYS A 10 -3.879 11.976 -1.051 1.00 7.39 H new ATOM 0 HE3 LYS A 10 -5.385 12.097 -1.938 1.00 7.39 H new ATOM 0 HZ1 LYS A 10 -6.051 12.680 0.153 1.00 8.31 H new ATOM 0 HZ2 LYS A 10 -6.360 11.011 0.216 1.00 8.31 H new ATOM 0 HZ3 LYS A 10 -4.957 11.643 0.934 1.00 8.31 H new ATOM 160 N THR A 11 -0.089 10.368 1.800 1.00 3.87 N ATOM 161 CA THR A 11 0.568 9.924 3.029 1.00 4.20 C ATOM 162 C THR A 11 1.287 8.589 2.817 1.00 3.95 C ATOM 163 O THR A 11 1.626 7.896 3.776 1.00 4.77 O ATOM 164 CB THR A 11 -0.446 9.832 4.184 1.00 5.33 C ATOM 165 OG1 THR A 11 0.103 10.375 5.371 1.00 5.89 O ATOM 166 CG2 THR A 11 -0.915 8.424 4.505 1.00 6.05 C ATOM 0 H THR A 11 0.405 11.111 1.306 1.00 3.87 H new ATOM 0 HA THR A 11 1.321 10.665 3.299 1.00 4.20 H new ATOM 0 HB THR A 11 -1.309 10.398 3.834 1.00 5.33 H new ATOM 0 HG1 THR A 11 -0.554 10.310 6.095 1.00 5.89 H new ATOM 0 HG21 THR A 11 -1.626 8.457 5.330 1.00 6.05 H new ATOM 0 HG22 THR A 11 -1.397 7.992 3.628 1.00 6.05 H new ATOM 0 HG23 THR A 11 -0.059 7.811 4.788 1.00 6.05 H new ATOM 174 N CYS A 12 1.521 8.240 1.555 1.00 3.15 N ATOM 175 CA CYS A 12 2.204 6.996 1.217 1.00 3.44 C ATOM 176 C CYS A 12 1.353 5.785 1.590 1.00 3.70 C ATOM 177 O CYS A 12 1.857 4.798 2.127 1.00 4.45 O ATOM 178 CB CYS A 12 3.566 6.929 1.915 1.00 4.07 C ATOM 179 SG CYS A 12 4.983 6.881 0.769 1.00 4.19 S ATOM 0 H CYS A 12 1.247 8.802 0.749 1.00 3.15 H new ATOM 0 HA CYS A 12 2.362 6.978 0.139 1.00 3.44 H new ATOM 0 HB2 CYS A 12 3.670 7.794 2.570 1.00 4.07 H new ATOM 0 HB3 CYS A 12 3.595 6.043 2.550 1.00 4.07 H new ATOM 184 N SER A 13 0.060 5.866 1.296 1.00 3.48 N ATOM 185 CA SER A 13 -0.861 4.777 1.595 1.00 4.06 C ATOM 186 C SER A 13 -0.442 3.499 0.874 1.00 3.61 C ATOM 187 O SER A 13 -0.772 2.393 1.306 1.00 3.91 O ATOM 188 CB SER A 13 -2.286 5.161 1.190 1.00 5.03 C ATOM 189 OG SER A 13 -2.326 5.644 -0.142 1.00 5.44 O ATOM 0 H SER A 13 -0.374 6.675 0.851 1.00 3.48 H new ATOM 0 HA SER A 13 -0.833 4.594 2.669 1.00 4.06 H new ATOM 0 HB2 SER A 13 -2.940 4.295 1.286 1.00 5.03 H new ATOM 0 HB3 SER A 13 -2.667 5.924 1.868 1.00 5.03 H new ATOM 0 HG SER A 13 -3.248 5.881 -0.377 1.00 5.44 H new ATOM 195 N CYS A 14 0.290 3.656 -0.226 1.00 3.25 N ATOM 196 CA CYS A 14 0.755 2.515 -1.004 1.00 3.49 C ATOM 197 C CYS A 14 1.599 1.574 -0.146 1.00 3.10 C ATOM 198 O CYS A 14 1.705 0.384 -0.439 1.00 3.42 O ATOM 199 CB CYS A 14 1.567 2.992 -2.209 1.00 3.87 C ATOM 200 SG CYS A 14 0.589 3.891 -3.455 1.00 3.94 S ATOM 0 H CYS A 14 0.573 4.563 -0.597 1.00 3.25 H new ATOM 0 HA CYS A 14 -0.119 1.967 -1.356 1.00 3.49 H new ATOM 0 HB2 CYS A 14 2.372 3.638 -1.859 1.00 3.87 H new ATOM 0 HB3 CYS A 14 2.035 2.129 -2.683 1.00 3.87 H new ATOM 205 N ARG A 15 2.196 2.115 0.913 1.00 2.82 N ATOM 206 CA ARG A 15 3.027 1.317 1.811 1.00 3.05 C ATOM 207 C ARG A 15 2.266 0.093 2.309 1.00 2.88 C ATOM 208 O ARG A 15 2.786 -1.023 2.293 1.00 2.95 O ATOM 209 CB ARG A 15 3.490 2.163 2.998 1.00 3.75 C ATOM 210 CG ARG A 15 4.700 3.029 2.692 1.00 4.44 C ATOM 211 CD ARG A 15 5.988 2.383 3.180 1.00 5.34 C ATOM 212 NE ARG A 15 6.406 1.278 2.321 1.00 5.97 N ATOM 213 CZ ARG A 15 7.028 1.439 1.155 1.00 6.80 C ATOM 214 NH1 ARG A 15 7.306 2.657 0.705 1.00 7.11 N ATOM 215 NH2 ARG A 15 7.375 0.380 0.438 1.00 7.58 N ATOM 0 H ARG A 15 2.120 3.099 1.170 1.00 2.82 H new ATOM 0 HA ARG A 15 3.901 0.978 1.254 1.00 3.05 H new ATOM 0 HB2 ARG A 15 2.668 2.802 3.320 1.00 3.75 H new ATOM 0 HB3 ARG A 15 3.727 1.504 3.833 1.00 3.75 H new ATOM 0 HG2 ARG A 15 4.763 3.201 1.617 1.00 4.44 H new ATOM 0 HG3 ARG A 15 4.579 4.004 3.164 1.00 4.44 H new ATOM 0 HD2 ARG A 15 6.778 3.133 3.216 1.00 5.34 H new ATOM 0 HD3 ARG A 15 5.848 2.018 4.197 1.00 5.34 H new ATOM 0 HE ARG A 15 6.210 0.327 2.633 1.00 5.97 H new ATOM 0 HH11 ARG A 15 7.043 3.476 1.253 1.00 7.11 H new ATOM 0 HH12 ARG A 15 7.783 2.774 -0.189 1.00 7.11 H new ATOM 0 HH21 ARG A 15 7.166 -0.558 0.780 1.00 7.58 H new ATOM 0 HH22 ARG A 15 7.852 0.503 -0.455 1.00 7.58 H new ATOM 229 N LEU A 16 1.031 0.309 2.745 1.00 3.12 N ATOM 230 CA LEU A 16 0.196 -0.779 3.239 1.00 3.69 C ATOM 231 C LEU A 16 -0.245 -1.676 2.091 1.00 3.70 C ATOM 232 O LEU A 16 -0.281 -2.900 2.222 1.00 3.89 O ATOM 233 CB LEU A 16 -1.030 -0.223 3.967 1.00 4.63 C ATOM 234 CG LEU A 16 -0.724 0.654 5.184 1.00 5.61 C ATOM 235 CD1 LEU A 16 -0.807 2.127 4.817 1.00 6.29 C ATOM 236 CD2 LEU A 16 -1.678 0.331 6.326 1.00 6.33 C ATOM 0 H LEU A 16 0.586 1.226 2.767 1.00 3.12 H new ATOM 0 HA LEU A 16 0.785 -1.370 3.940 1.00 3.69 H new ATOM 0 HB2 LEU A 16 -1.620 0.359 3.259 1.00 4.63 H new ATOM 0 HB3 LEU A 16 -1.652 -1.059 4.289 1.00 4.63 H new ATOM 0 HG LEU A 16 0.293 0.442 5.514 1.00 5.61 H new ATOM 0 HD11 LEU A 16 -0.586 2.734 5.695 1.00 6.29 H new ATOM 0 HD12 LEU A 16 -0.083 2.348 4.032 1.00 6.29 H new ATOM 0 HD13 LEU A 16 -1.811 2.357 4.460 1.00 6.29 H new ATOM 0 HD21 LEU A 16 -1.447 0.963 7.183 1.00 6.33 H new ATOM 0 HD22 LEU A 16 -2.704 0.514 6.006 1.00 6.33 H new ATOM 0 HD23 LEU A 16 -1.567 -0.716 6.607 1.00 6.33 H new ATOM 248 N TYR A 17 -0.576 -1.056 0.961 1.00 3.87 N ATOM 249 CA TYR A 17 -1.013 -1.797 -0.217 1.00 4.56 C ATOM 250 C TYR A 17 0.154 -2.528 -0.876 1.00 4.27 C ATOM 251 O TYR A 17 -0.045 -3.390 -1.732 1.00 4.95 O ATOM 252 CB TYR A 17 -1.671 -0.850 -1.223 1.00 5.35 C ATOM 253 CG TYR A 17 -3.160 -0.688 -1.017 1.00 6.48 C ATOM 254 CD1 TYR A 17 -4.055 -1.632 -1.506 1.00 7.11 C ATOM 255 CD2 TYR A 17 -3.671 0.408 -0.335 1.00 7.20 C ATOM 256 CE1 TYR A 17 -5.416 -1.487 -1.321 1.00 8.27 C ATOM 257 CE2 TYR A 17 -5.033 0.560 -0.146 1.00 8.35 C ATOM 258 CZ TYR A 17 -5.900 -0.391 -0.640 1.00 8.82 C ATOM 259 OH TYR A 17 -7.256 -0.244 -0.455 1.00 10.05 O ATOM 0 H TYR A 17 -0.550 -0.044 0.837 1.00 3.87 H new ATOM 0 HA TYR A 17 -1.741 -2.541 0.106 1.00 4.56 H new ATOM 0 HB2 TYR A 17 -1.195 0.128 -1.154 1.00 5.35 H new ATOM 0 HB3 TYR A 17 -1.490 -1.222 -2.231 1.00 5.35 H new ATOM 0 HD1 TYR A 17 -3.680 -2.493 -2.039 1.00 7.11 H new ATOM 0 HD2 TYR A 17 -2.994 1.154 0.054 1.00 7.20 H new ATOM 0 HE1 TYR A 17 -6.098 -2.229 -1.708 1.00 8.27 H new ATOM 0 HE2 TYR A 17 -5.415 1.419 0.386 1.00 8.35 H new ATOM 0 HH TYR A 17 -7.430 0.581 0.045 1.00 10.05 H new ATOM 269 N GLU A 18 1.369 -2.179 -0.471 1.00 3.58 N ATOM 270 CA GLU A 18 2.567 -2.803 -1.018 1.00 3.85 C ATOM 271 C GLU A 18 2.800 -4.171 -0.389 1.00 3.50 C ATOM 272 O GLU A 18 2.907 -5.178 -1.090 1.00 3.97 O ATOM 273 CB GLU A 18 3.786 -1.905 -0.789 1.00 4.01 C ATOM 274 CG GLU A 18 4.049 -0.938 -1.932 1.00 5.07 C ATOM 275 CD GLU A 18 5.443 -0.344 -1.883 1.00 5.76 C ATOM 276 OE1 GLU A 18 6.403 -1.102 -1.628 1.00 6.16 O ATOM 277 OE2 GLU A 18 5.575 0.877 -2.103 1.00 6.26 O ATOM 0 H GLU A 18 1.551 -1.466 0.235 1.00 3.58 H new ATOM 0 HA GLU A 18 2.422 -2.936 -2.090 1.00 3.85 H new ATOM 0 HB2 GLU A 18 3.642 -1.338 0.131 1.00 4.01 H new ATOM 0 HB3 GLU A 18 4.666 -2.531 -0.643 1.00 4.01 H new ATOM 0 HG2 GLU A 18 3.912 -1.457 -2.881 1.00 5.07 H new ATOM 0 HG3 GLU A 18 3.314 -0.134 -1.899 1.00 5.07 H new ATOM 284 N LEU A 19 2.871 -4.203 0.935 1.00 2.98 N ATOM 285 CA LEU A 19 3.083 -5.450 1.660 1.00 3.03 C ATOM 286 C LEU A 19 1.865 -6.363 1.540 1.00 3.19 C ATOM 287 O LEU A 19 1.952 -7.566 1.790 1.00 3.34 O ATOM 288 CB LEU A 19 3.380 -5.166 3.133 1.00 3.46 C ATOM 289 CG LEU A 19 4.823 -4.761 3.438 1.00 4.09 C ATOM 290 CD1 LEU A 19 4.983 -3.251 3.352 1.00 4.61 C ATOM 291 CD2 LEU A 19 5.240 -5.267 4.810 1.00 4.74 C ATOM 0 H LEU A 19 2.785 -3.379 1.530 1.00 2.98 H new ATOM 0 HA LEU A 19 3.940 -5.957 1.217 1.00 3.03 H new ATOM 0 HB2 LEU A 19 2.716 -4.372 3.475 1.00 3.46 H new ATOM 0 HB3 LEU A 19 3.138 -6.056 3.714 1.00 3.46 H new ATOM 0 HG LEU A 19 5.474 -5.217 2.692 1.00 4.09 H new ATOM 0 HD11 LEU A 19 6.016 -2.981 3.572 1.00 4.61 H new ATOM 0 HD12 LEU A 19 4.726 -2.915 2.348 1.00 4.61 H new ATOM 0 HD13 LEU A 19 4.322 -2.773 4.075 1.00 4.61 H new ATOM 0 HD21 LEU A 19 6.269 -4.970 5.010 1.00 4.74 H new ATOM 0 HD22 LEU A 19 4.585 -4.841 5.570 1.00 4.74 H new ATOM 0 HD23 LEU A 19 5.165 -6.354 4.835 1.00 4.74 H new ATOM 303 N LEU A 20 0.728 -5.786 1.157 1.00 3.57 N ATOM 304 CA LEU A 20 -0.504 -6.551 1.005 1.00 4.40 C ATOM 305 C LEU A 20 -0.530 -7.295 -0.328 1.00 4.77 C ATOM 306 O LEU A 20 -1.055 -8.403 -0.418 1.00 5.14 O ATOM 307 CB LEU A 20 -1.719 -5.625 1.111 1.00 5.25 C ATOM 308 CG LEU A 20 -2.034 -5.130 2.523 1.00 6.12 C ATOM 309 CD1 LEU A 20 -2.959 -3.924 2.474 1.00 6.63 C ATOM 310 CD2 LEU A 20 -2.657 -6.246 3.351 1.00 6.95 C ATOM 0 H LEU A 20 0.636 -4.792 0.947 1.00 3.57 H new ATOM 0 HA LEU A 20 -0.544 -7.288 1.808 1.00 4.40 H new ATOM 0 HB2 LEU A 20 -1.555 -4.761 0.467 1.00 5.25 H new ATOM 0 HB3 LEU A 20 -2.592 -6.150 0.723 1.00 5.25 H new ATOM 0 HG LEU A 20 -1.100 -4.827 2.997 1.00 6.12 H new ATOM 0 HD11 LEU A 20 -3.171 -3.587 3.489 1.00 6.63 H new ATOM 0 HD12 LEU A 20 -2.479 -3.119 1.917 1.00 6.63 H new ATOM 0 HD13 LEU A 20 -3.891 -4.200 1.981 1.00 6.63 H new ATOM 0 HD21 LEU A 20 -2.875 -5.877 4.353 1.00 6.95 H new ATOM 0 HD22 LEU A 20 -3.581 -6.578 2.877 1.00 6.95 H new ATOM 0 HD23 LEU A 20 -1.961 -7.083 3.416 1.00 6.95 H new ATOM 322 N HIS A 21 0.040 -6.678 -1.360 1.00 4.96 N ATOM 323 CA HIS A 21 0.077 -7.292 -2.684 1.00 5.80 C ATOM 324 C HIS A 21 1.425 -7.961 -2.942 1.00 5.63 C ATOM 325 O HIS A 21 1.489 -9.060 -3.494 1.00 6.37 O ATOM 326 CB HIS A 21 -0.221 -6.246 -3.769 1.00 6.46 C ATOM 327 CG HIS A 21 0.977 -5.454 -4.207 1.00 7.53 C ATOM 328 ND1 HIS A 21 1.150 -4.120 -3.906 1.00 8.12 N ATOM 329 CD2 HIS A 21 2.060 -5.818 -4.935 1.00 8.35 C ATOM 330 CE1 HIS A 21 2.288 -3.698 -4.429 1.00 9.16 C ATOM 331 NE2 HIS A 21 2.858 -4.708 -5.057 1.00 9.30 N ATOM 0 H HIS A 21 0.480 -5.759 -1.306 1.00 4.96 H new ATOM 0 HA HIS A 21 -0.693 -8.062 -2.721 1.00 5.80 H new ATOM 0 HB2 HIS A 21 -0.646 -6.750 -4.637 1.00 6.46 H new ATOM 0 HB3 HIS A 21 -0.980 -5.559 -3.396 1.00 6.46 H new ATOM 0 HD1 HIS A 21 0.502 -3.548 -3.365 1.00 8.12 H new ATOM 0 HD2 HIS A 21 2.258 -6.798 -5.343 1.00 8.35 H new ATOM 0 HE1 HIS A 21 2.684 -2.696 -4.355 1.00 9.16 H new ATOM 340 N GLY A 22 2.500 -7.292 -2.537 1.00 4.92 N ATOM 341 CA GLY A 22 3.831 -7.838 -2.732 1.00 5.08 C ATOM 342 C GLY A 22 4.170 -8.919 -1.725 1.00 4.40 C ATOM 343 O GLY A 22 4.397 -10.072 -2.094 1.00 4.95 O ATOM 0 H GLY A 22 2.473 -6.382 -2.077 1.00 4.92 H new ATOM 0 HA2 GLY A 22 3.908 -8.248 -3.739 1.00 5.08 H new ATOM 0 HA3 GLY A 22 4.564 -7.035 -2.658 1.00 5.08 H new ATOM 347 N ALA A 23 4.205 -8.547 -0.450 1.00 3.55 N ATOM 348 CA ALA A 23 4.519 -9.493 0.614 1.00 3.20 C ATOM 349 C ALA A 23 3.256 -9.927 1.350 1.00 2.87 C ATOM 350 O ALA A 23 3.268 -10.122 2.565 1.00 3.20 O ATOM 351 CB ALA A 23 5.515 -8.882 1.588 1.00 3.70 C ATOM 0 H ALA A 23 4.020 -7.597 -0.128 1.00 3.55 H new ATOM 0 HA ALA A 23 4.968 -10.377 0.160 1.00 3.20 H new ATOM 0 HB1 ALA A 23 5.740 -9.600 2.377 1.00 3.70 H new ATOM 0 HB2 ALA A 23 6.432 -8.626 1.058 1.00 3.70 H new ATOM 0 HB3 ALA A 23 5.087 -7.981 2.028 1.00 3.70 H new ATOM 357 N GLY A 24 2.164 -10.073 0.606 1.00 2.89 N ATOM 358 CA GLY A 24 0.908 -10.480 1.201 1.00 3.16 C ATOM 359 C GLY A 24 0.621 -11.954 1.001 1.00 2.62 C ATOM 360 O GLY A 24 -0.527 -12.347 0.798 1.00 2.27 O ATOM 0 H GLY A 24 2.129 -9.916 -0.401 1.00 2.89 H new ATOM 0 HA2 GLY A 24 0.927 -10.259 2.268 1.00 3.16 H new ATOM 0 HA3 GLY A 24 0.098 -9.894 0.768 1.00 3.16 H new ATOM 364 N ASN A 25 1.668 -12.773 1.063 1.00 3.16 N ATOM 365 CA ASN A 25 1.522 -14.214 0.890 1.00 3.34 C ATOM 366 C ASN A 25 0.472 -14.773 1.847 1.00 3.02 C ATOM 367 O ASN A 25 -0.129 -15.815 1.587 1.00 3.12 O ATOM 368 CB ASN A 25 2.863 -14.915 1.118 1.00 4.61 C ATOM 369 CG ASN A 25 3.115 -16.020 0.112 1.00 5.37 C ATOM 370 OD1 ASN A 25 4.228 -16.178 -0.391 1.00 5.66 O ATOM 371 ND2 ASN A 25 2.079 -16.794 -0.189 1.00 6.10 N ATOM 0 H ASN A 25 2.625 -12.463 1.232 1.00 3.16 H new ATOM 0 HA ASN A 25 1.192 -14.401 -0.132 1.00 3.34 H new ATOM 0 HB2 ASN A 25 3.668 -14.182 1.058 1.00 4.61 H new ATOM 0 HB3 ASN A 25 2.886 -15.332 2.125 1.00 4.61 H new ATOM 0 HD21 ASN A 25 2.188 -17.554 -0.860 1.00 6.10 H new ATOM 0 HD22 ASN A 25 1.174 -16.628 0.251 1.00 6.10 H new ATOM 378 N HIS A 26 0.255 -14.069 2.955 1.00 3.21 N ATOM 379 CA HIS A 26 -0.724 -14.492 3.949 1.00 3.77 C ATOM 380 C HIS A 26 -2.126 -14.035 3.558 1.00 3.53 C ATOM 381 O HIS A 26 -3.112 -14.717 3.839 1.00 4.27 O ATOM 382 CB HIS A 26 -0.356 -13.934 5.326 1.00 4.44 C ATOM 383 CG HIS A 26 1.081 -14.142 5.688 1.00 5.44 C ATOM 384 ND1 HIS A 26 1.993 -13.110 5.769 1.00 6.16 N ATOM 385 CD2 HIS A 26 1.765 -15.270 5.990 1.00 6.15 C ATOM 386 CE1 HIS A 26 3.176 -13.595 6.103 1.00 7.13 C ATOM 387 NE2 HIS A 26 3.064 -14.904 6.245 1.00 7.15 N ATOM 0 H HIS A 26 0.744 -13.204 3.186 1.00 3.21 H new ATOM 0 HA HIS A 26 -0.716 -15.581 3.993 1.00 3.77 H new ATOM 0 HB2 HIS A 26 -0.578 -12.867 5.348 1.00 4.44 H new ATOM 0 HB3 HIS A 26 -0.985 -14.406 6.081 1.00 4.44 H new ATOM 0 HD2 HIS A 26 1.364 -16.272 6.024 1.00 6.15 H new ATOM 0 HE1 HIS A 26 4.080 -13.020 6.237 1.00 7.13 H new ATOM 0 HE2 HIS A 26 3.819 -15.539 6.502 1.00 7.15 H new ATOM 396 N ALA A 27 -2.206 -12.879 2.907 1.00 2.99 N ATOM 397 CA ALA A 27 -3.487 -12.335 2.475 1.00 3.54 C ATOM 398 C ALA A 27 -3.978 -13.032 1.211 1.00 3.33 C ATOM 399 O ALA A 27 -5.156 -13.369 1.093 1.00 4.11 O ATOM 400 CB ALA A 27 -3.372 -10.836 2.243 1.00 3.91 C ATOM 0 H ALA A 27 -1.400 -12.302 2.668 1.00 2.99 H new ATOM 0 HA ALA A 27 -4.216 -12.514 3.265 1.00 3.54 H new ATOM 0 HB1 ALA A 27 -4.336 -10.443 1.921 1.00 3.91 H new ATOM 0 HB2 ALA A 27 -3.072 -10.346 3.169 1.00 3.91 H new ATOM 0 HB3 ALA A 27 -2.626 -10.643 1.472 1.00 3.91 H new ATOM 406 N ALA A 28 -3.065 -13.246 0.270 1.00 2.64 N ATOM 407 CA ALA A 28 -3.402 -13.906 -0.986 1.00 2.96 C ATOM 408 C ALA A 28 -3.904 -15.324 -0.742 1.00 3.03 C ATOM 409 O ALA A 28 -4.911 -15.744 -1.310 1.00 3.55 O ATOM 410 CB ALA A 28 -2.195 -13.924 -1.912 1.00 3.18 C ATOM 0 H ALA A 28 -2.086 -12.972 0.353 1.00 2.64 H new ATOM 0 HA ALA A 28 -4.204 -13.341 -1.462 1.00 2.96 H new ATOM 0 HB1 ALA A 28 -2.460 -14.420 -2.846 1.00 3.18 H new ATOM 0 HB2 ALA A 28 -1.881 -12.901 -2.120 1.00 3.18 H new ATOM 0 HB3 ALA A 28 -1.378 -14.464 -1.434 1.00 3.18 H new ATOM 416 N GLY A 29 -3.194 -16.059 0.110 1.00 3.01 N ATOM 417 CA GLY A 29 -3.584 -17.424 0.416 1.00 3.73 C ATOM 418 C GLY A 29 -4.999 -17.518 0.953 1.00 4.27 C ATOM 419 O GLY A 29 -5.665 -18.541 0.787 1.00 4.94 O ATOM 0 H GLY A 29 -2.357 -15.734 0.593 1.00 3.01 H new ATOM 0 HA2 GLY A 29 -3.499 -18.033 -0.484 1.00 3.73 H new ATOM 0 HA3 GLY A 29 -2.893 -17.840 1.149 1.00 3.73 H new ATOM 423 N ILE A 30 -5.460 -16.451 1.596 1.00 4.35 N ATOM 424 CA ILE A 30 -6.804 -16.418 2.158 1.00 5.35 C ATOM 425 C ILE A 30 -7.819 -15.936 1.125 1.00 5.61 C ATOM 426 O ILE A 30 -8.985 -16.328 1.156 1.00 6.45 O ATOM 427 CB ILE A 30 -6.878 -15.503 3.397 1.00 6.08 C ATOM 428 CG1 ILE A 30 -5.755 -15.846 4.378 1.00 6.77 C ATOM 429 CG2 ILE A 30 -8.235 -15.630 4.071 1.00 6.80 C ATOM 430 CD1 ILE A 30 -5.414 -14.715 5.323 1.00 7.30 C ATOM 0 H ILE A 30 -4.922 -15.597 1.741 1.00 4.35 H new ATOM 0 HA ILE A 30 -7.045 -17.438 2.456 1.00 5.35 H new ATOM 0 HB ILE A 30 -6.751 -14.469 3.075 1.00 6.08 H new ATOM 0 HG12 ILE A 30 -6.046 -16.720 4.960 1.00 6.77 H new ATOM 0 HG13 ILE A 30 -4.863 -16.120 3.815 1.00 6.77 H new ATOM 0 HG21 ILE A 30 -8.270 -14.978 4.944 1.00 6.80 H new ATOM 0 HG22 ILE A 30 -9.018 -15.341 3.370 1.00 6.80 H new ATOM 0 HG23 ILE A 30 -8.391 -16.663 4.383 1.00 6.80 H new ATOM 0 HD11 ILE A 30 -4.610 -15.028 5.990 1.00 7.30 H new ATOM 0 HD12 ILE A 30 -5.092 -13.846 4.749 1.00 7.30 H new ATOM 0 HD13 ILE A 30 -6.294 -14.455 5.912 1.00 7.30 H new ATOM 442 N LEU A 31 -7.366 -15.085 0.211 1.00 5.17 N ATOM 443 CA LEU A 31 -8.233 -14.553 -0.834 1.00 5.76 C ATOM 444 C LEU A 31 -8.470 -15.582 -1.937 1.00 5.42 C ATOM 445 O LEU A 31 -9.270 -15.359 -2.844 1.00 6.08 O ATOM 446 CB LEU A 31 -7.625 -13.279 -1.428 1.00 6.52 C ATOM 447 CG LEU A 31 -8.422 -12.655 -2.576 1.00 7.36 C ATOM 448 CD1 LEU A 31 -8.290 -11.141 -2.557 1.00 8.01 C ATOM 449 CD2 LEU A 31 -7.954 -13.214 -3.911 1.00 8.09 C ATOM 0 H LEU A 31 -6.404 -14.749 0.173 1.00 5.17 H new ATOM 0 HA LEU A 31 -9.195 -14.315 -0.381 1.00 5.76 H new ATOM 0 HB2 LEU A 31 -7.522 -12.540 -0.634 1.00 6.52 H new ATOM 0 HB3 LEU A 31 -6.620 -13.506 -1.785 1.00 6.52 H new ATOM 0 HG LEU A 31 -9.474 -12.909 -2.444 1.00 7.36 H new ATOM 0 HD11 LEU A 31 -8.863 -10.715 -3.381 1.00 8.01 H new ATOM 0 HD12 LEU A 31 -8.671 -10.754 -1.612 1.00 8.01 H new ATOM 0 HD13 LEU A 31 -7.241 -10.866 -2.665 1.00 8.01 H new ATOM 0 HD21 LEU A 31 -8.530 -12.761 -4.717 1.00 8.09 H new ATOM 0 HD22 LEU A 31 -6.897 -12.988 -4.049 1.00 8.09 H new ATOM 0 HD23 LEU A 31 -8.099 -14.294 -3.924 1.00 8.09 H new ATOM 461 N THR A 32 -7.771 -16.711 -1.856 1.00 4.75 N ATOM 462 CA THR A 32 -7.910 -17.770 -2.848 1.00 4.91 C ATOM 463 C THR A 32 -8.842 -18.870 -2.349 1.00 5.46 C ATOM 464 O THR A 32 -8.712 -20.030 -2.738 1.00 5.80 O ATOM 465 CB THR A 32 -6.539 -18.362 -3.186 1.00 5.15 C ATOM 466 OG1 THR A 32 -5.625 -17.340 -3.541 1.00 5.52 O ATOM 467 CG2 THR A 32 -6.581 -19.356 -4.326 1.00 5.77 C ATOM 0 H THR A 32 -7.103 -16.915 -1.113 1.00 4.75 H new ATOM 0 HA THR A 32 -8.344 -17.334 -3.748 1.00 4.91 H new ATOM 0 HB THR A 32 -6.219 -18.882 -2.283 1.00 5.15 H new ATOM 0 HG1 THR A 32 -5.403 -16.809 -2.747 1.00 5.52 H new ATOM 0 HG21 THR A 32 -5.577 -19.737 -4.514 1.00 5.77 H new ATOM 0 HG22 THR A 32 -7.240 -20.184 -4.063 1.00 5.77 H new ATOM 0 HG23 THR A 32 -6.956 -18.865 -5.224 1.00 5.77 H new ATOM 475 N LEU A 33 -9.783 -18.497 -1.487 1.00 5.97 N ATOM 476 CA LEU A 33 -10.736 -19.453 -0.936 1.00 6.85 C ATOM 477 C LEU A 33 -10.018 -20.571 -0.187 1.00 7.51 C ATOM 478 O LEU A 33 -10.708 -21.452 0.366 1.00 7.81 O ATOM 479 CB LEU A 33 -11.601 -20.043 -2.052 1.00 7.27 C ATOM 480 CG LEU A 33 -12.071 -19.040 -3.107 1.00 7.87 C ATOM 481 CD1 LEU A 33 -12.991 -19.715 -4.113 1.00 8.08 C ATOM 482 CD2 LEU A 33 -12.773 -17.862 -2.446 1.00 8.48 C ATOM 483 OXT LEU A 33 -8.769 -20.557 -0.163 1.00 7.98 O ATOM 0 H LEU A 33 -9.906 -17.540 -1.155 1.00 5.97 H new ATOM 0 HA LEU A 33 -11.376 -18.923 -0.231 1.00 6.85 H new ATOM 0 HB2 LEU A 33 -11.037 -20.832 -2.549 1.00 7.27 H new ATOM 0 HB3 LEU A 33 -12.477 -20.512 -1.603 1.00 7.27 H new ATOM 0 HG LEU A 33 -11.197 -18.665 -3.640 1.00 7.87 H new ATOM 0 HD11 LEU A 33 -13.315 -18.986 -4.856 1.00 8.08 H new ATOM 0 HD12 LEU A 33 -12.456 -20.525 -4.609 1.00 8.08 H new ATOM 0 HD13 LEU A 33 -13.862 -20.118 -3.596 1.00 8.08 H new ATOM 0 HD21 LEU A 33 -13.101 -17.158 -3.211 1.00 8.48 H new ATOM 0 HD22 LEU A 33 -13.638 -18.220 -1.888 1.00 8.48 H new ATOM 0 HD23 LEU A 33 -12.083 -17.363 -1.765 1.00 8.48 H new TER 495 LEU A 33 CONECT 82 179 CONECT 92 200 CONECT 179 82 CONECT 200 92 END