USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 hydrogens (0 hets) HEADER STRUCTURAL PROTEIN 13-NOV-01 1KDL TITLE SOLUTION STRUCTURE OF THE AMPHIPATHIC DOMAIN OF YOPD FROM TITLE 2 YERSINIA COMPND MOL_ID: 1; COMPND 2 MOLECULE: YOPD PROTEIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: 278-300; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED AND SOURCE 4 IS FOUND IN THE CYTOSOL AND MEMBRANE LOCATIONS. THE SOURCE 5 SEQUENCE OF THE PEPTIDE IS NATURALLY FOUND IN YERSINIA SOURCE 6 PESTIS (BACTERIA). KEYWDS YERSINIA, YOPD, AMPHIPATHIC ALPHA HELIX, BETA TURN, KEYWDS 2 STRUCTURAL PROTEIN EXPDTA SOLUTION NMR AUTHOR T.TENGEL,I.SETHSON,M.S.FRANCIS REVDAT 2 24-FEB-09 1KDL 1 VERSN REVDAT 1 21-AUG-02 1KDL 0 JRNL AUTH T.TENGEL,I.SETHSON,M.S.FRANCIS JRNL TITL CONFORMATIONAL ANALYSIS BY CD AND NMR SPECTROSCOPY JRNL TITL 2 OF A PEPTIDE ENCOMPASSING THE AMPHIPATHIC DOMAIN JRNL TITL 3 OF YOPD FROM YERSINIA. JRNL REF EUR.J.BIOCHEM. V. 269 3659 2002 JRNL REFN ISSN 0014-2956 JRNL PMID 12153562 JRNL DOI 10.1046/J.1432-1033.2002.03051.X REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.851 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: STANDARD SIMULATED ANNEALING REMARK 3 PROTOCOL USING XPLOR 3.851. DIHEDRAL RESTRAINTS WERE OBTAINED REMARK 3 WITH TALOS REMARK 4 REMARK 4 1KDL COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-NOV-01. REMARK 100 THE RCSB ID CODE IS RCSB014839. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 313 REMARK 210 PH : 4.5 REMARK 210 IONIC STRENGTH : 20 MM SODIUM PHOSPHATE BUFFER REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 3.5 MM YOPD(278-300); 20 MM REMARK 210 SODIUM PHOSPHATE BUFFER, PH REMARK 210 4.5; 1 MM SODIUM AZIDE REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, 2D TOCSY, DQF-COSY, REMARK 210 15N HSQC, 13C HSQC REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ, 500 MHZ REMARK 210 SPECTROMETER MODEL : DRX, AMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 2.6, MARDIGRAS 3.0, REMARK 210 TALOS 98.040.21.02 REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 150 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH ACCEPTABLE REMARK 210 COVALENT GEOMETRY, STRUCTURES REMARK 210 WITH THE LEAST RESTRAINT REMARK 210 VIOLATIONS, STRUCTURES WITH REMARK 210 THE LOWEST ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 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 ASN A 279 30.08 -93.03 REMARK 500 HIS A 295 49.20 -93.02 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 286 0.31 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 1KDL A 278 300 UNP Q06131 YOPD_YERPS 278 300 SEQRES 1 A 23 ASP ASN PHE MET LYS ASP VAL LEU ARG LEU ILE GLU GLN SEQRES 2 A 23 TYR VAL SER SER HIS THR HIS ALA MET LYS HELIX 1 H1 PHE A 280 VAL A 292 1 13 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 279 ASN : amide:sc= -0.0219 X(o=-0.022,f=-0.21) USER MOD Single : A 281 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 282 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 290 GLN : amide:sc= -2.03! C(o=-2!,f=-2.4!) USER MOD Single : A 291 TYR OH : rot 180:sc= 0 USER MOD Single : A 293 SER OG : rot 180:sc= 0 USER MOD Single : A 294 SER OG : rot 180:sc= 0 USER MOD Single : A 295 HIS : no HD1:sc= -0.173 K(o=-0.17,f=-0.91) USER MOD Single : A 296 THR OG1 : rot -104:sc= -1.21! USER MOD Single : A 297 HIS : no HD1:sc= -0.283 X(o=-0.28,f=-0.11) USER MOD Single : A 299 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 300 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 278 -17.751 -4.987 -9.160 1.00 0.00 N ATOM 2 CA ASP A 278 -17.539 -3.516 -9.286 1.00 0.00 C ATOM 3 C ASP A 278 -16.446 -3.074 -8.310 1.00 0.00 C ATOM 4 O ASP A 278 -15.422 -2.554 -8.704 1.00 0.00 O ATOM 5 CB ASP A 278 -18.842 -2.784 -8.960 1.00 0.00 C ATOM 6 CG ASP A 278 -19.760 -2.806 -10.182 1.00 0.00 C ATOM 7 OD1 ASP A 278 -19.429 -2.157 -11.160 1.00 0.00 O ATOM 8 OD2 ASP A 278 -20.780 -3.473 -10.121 1.00 0.00 O ATOM 0 HA ASP A 278 -17.234 -3.277 -10.305 1.00 0.00 H new ATOM 0 HB2 ASP A 278 -19.336 -3.259 -8.112 1.00 0.00 H new ATOM 0 HB3 ASP A 278 -18.630 -1.755 -8.670 1.00 0.00 H new ATOM 15 N ASN A 279 -16.656 -3.277 -7.038 1.00 0.00 N ATOM 16 CA ASN A 279 -15.629 -2.868 -6.038 1.00 0.00 C ATOM 17 C ASN A 279 -14.708 -4.053 -5.749 1.00 0.00 C ATOM 18 O ASN A 279 -14.175 -4.187 -4.664 1.00 0.00 O ATOM 19 CB ASN A 279 -16.326 -2.431 -4.737 1.00 0.00 C ATOM 20 CG ASN A 279 -16.137 -0.932 -4.536 1.00 0.00 C ATOM 21 OD1 ASN A 279 -16.253 -0.153 -5.462 1.00 0.00 O ATOM 22 ND2 ASN A 279 -15.848 -0.501 -3.344 1.00 0.00 N ATOM 0 H ASN A 279 -17.494 -3.708 -6.648 1.00 0.00 H new ATOM 0 HA ASN A 279 -15.044 -2.037 -6.432 1.00 0.00 H new ATOM 0 HB2 ASN A 279 -17.388 -2.671 -4.783 1.00 0.00 H new ATOM 0 HB3 ASN A 279 -15.912 -2.977 -3.889 1.00 0.00 H new ATOM 0 HD21 ASN A 279 -15.717 0.497 -3.181 1.00 0.00 H new ATOM 0 HD22 ASN A 279 -15.752 -1.161 -2.572 1.00 0.00 H new ATOM 29 N PHE A 280 -14.513 -4.914 -6.709 1.00 0.00 N ATOM 30 CA PHE A 280 -13.596 -6.104 -6.444 1.00 0.00 C ATOM 31 C PHE A 280 -12.119 -5.666 -6.498 1.00 0.00 C ATOM 32 O PHE A 280 -11.266 -6.311 -5.923 1.00 0.00 O ATOM 33 CB PHE A 280 -13.787 -7.313 -7.431 1.00 0.00 C ATOM 34 CG PHE A 280 -12.877 -8.433 -6.987 1.00 0.00 C ATOM 35 CD1 PHE A 280 -12.820 -8.795 -5.636 1.00 0.00 C ATOM 36 CD2 PHE A 280 -12.090 -9.109 -7.926 1.00 0.00 C ATOM 37 CE1 PHE A 280 -11.976 -9.833 -5.224 1.00 0.00 C ATOM 38 CE2 PHE A 280 -11.246 -10.148 -7.515 1.00 0.00 C ATOM 39 CZ PHE A 280 -11.189 -10.510 -6.165 1.00 0.00 C ATOM 0 H PHE A 280 -14.924 -4.867 -7.641 1.00 0.00 H new ATOM 0 HA PHE A 280 -13.876 -6.455 -5.451 1.00 0.00 H new ATOM 0 HB2 PHE A 280 -14.826 -7.644 -7.430 1.00 0.00 H new ATOM 0 HB3 PHE A 280 -13.549 -7.012 -8.451 1.00 0.00 H new ATOM 0 HD1 PHE A 280 -13.427 -8.273 -4.911 1.00 0.00 H new ATOM 0 HD2 PHE A 280 -12.134 -8.829 -8.968 1.00 0.00 H new ATOM 0 HE1 PHE A 280 -11.931 -10.112 -4.182 1.00 0.00 H new ATOM 0 HE2 PHE A 280 -10.639 -10.670 -8.240 1.00 0.00 H new ATOM 0 HZ PHE A 280 -10.538 -11.311 -5.848 1.00 0.00 H new ATOM 49 N MET A 281 -11.791 -4.587 -7.167 1.00 0.00 N ATOM 50 CA MET A 281 -10.373 -4.157 -7.218 1.00 0.00 C ATOM 51 C MET A 281 -10.008 -3.465 -5.909 1.00 0.00 C ATOM 52 O MET A 281 -8.892 -3.556 -5.438 1.00 0.00 O ATOM 53 CB MET A 281 -10.166 -3.194 -8.389 1.00 0.00 C ATOM 54 CG MET A 281 -10.049 -3.988 -9.691 1.00 0.00 C ATOM 55 SD MET A 281 -8.523 -4.960 -9.669 1.00 0.00 S ATOM 56 CE MET A 281 -7.471 -3.750 -10.508 1.00 0.00 C ATOM 0 H MET A 281 -12.446 -3.993 -7.675 1.00 0.00 H new ATOM 0 HA MET A 281 -9.734 -5.029 -7.358 1.00 0.00 H new ATOM 0 HB2 MET A 281 -11.001 -2.496 -8.451 1.00 0.00 H new ATOM 0 HB3 MET A 281 -9.265 -2.601 -8.231 1.00 0.00 H new ATOM 0 HG2 MET A 281 -10.910 -4.646 -9.807 1.00 0.00 H new ATOM 0 HG3 MET A 281 -10.049 -3.310 -10.544 1.00 0.00 H new ATOM 0 HE1 MET A 281 -6.462 -4.150 -10.604 1.00 0.00 H new ATOM 0 HE2 MET A 281 -7.875 -3.542 -11.499 1.00 0.00 H new ATOM 0 HE3 MET A 281 -7.442 -2.828 -9.927 1.00 0.00 H new ATOM 66 N LYS A 282 -10.941 -2.780 -5.306 1.00 0.00 N ATOM 67 CA LYS A 282 -10.623 -2.102 -4.014 1.00 0.00 C ATOM 68 C LYS A 282 -9.951 -3.132 -3.114 1.00 0.00 C ATOM 69 O LYS A 282 -9.024 -2.828 -2.389 1.00 0.00 O ATOM 70 CB LYS A 282 -11.900 -1.580 -3.327 1.00 0.00 C ATOM 71 CG LYS A 282 -11.608 -0.264 -2.578 1.00 0.00 C ATOM 72 CD LYS A 282 -12.921 0.314 -2.044 1.00 0.00 C ATOM 73 CE LYS A 282 -12.620 1.320 -0.932 1.00 0.00 C ATOM 74 NZ LYS A 282 -12.858 0.681 0.394 1.00 0.00 N ATOM 0 H LYS A 282 -11.896 -2.660 -5.644 1.00 0.00 H new ATOM 0 HA LYS A 282 -9.974 -1.246 -4.199 1.00 0.00 H new ATOM 0 HB2 LYS A 282 -12.680 -1.417 -4.071 1.00 0.00 H new ATOM 0 HB3 LYS A 282 -12.276 -2.328 -2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 282 -10.916 -0.446 -1.756 1.00 0.00 H new ATOM 0 HG3 LYS A 282 -11.128 0.450 -3.247 1.00 0.00 H new ATOM 0 HD2 LYS A 282 -13.471 0.800 -2.850 1.00 0.00 H new ATOM 0 HD3 LYS A 282 -13.555 -0.487 -1.663 1.00 0.00 H new ATOM 0 HE2 LYS A 282 -11.587 1.659 -1.004 1.00 0.00 H new ATOM 0 HE3 LYS A 282 -13.253 2.200 -1.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 282 -12.653 1.365 1.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 282 -13.851 0.378 0.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 282 -12.236 -0.146 0.497 1.00 0.00 H new ATOM 88 N ASP A 283 -10.394 -4.358 -3.170 1.00 0.00 N ATOM 89 CA ASP A 283 -9.760 -5.402 -2.340 1.00 0.00 C ATOM 90 C ASP A 283 -8.369 -5.682 -2.907 1.00 0.00 C ATOM 91 O ASP A 283 -7.413 -5.810 -2.168 1.00 0.00 O ATOM 92 CB ASP A 283 -10.606 -6.686 -2.322 1.00 0.00 C ATOM 93 CG ASP A 283 -10.172 -7.561 -1.145 1.00 0.00 C ATOM 94 OD1 ASP A 283 -9.168 -7.238 -0.531 1.00 0.00 O ATOM 95 OD2 ASP A 283 -10.851 -8.538 -0.876 1.00 0.00 O ATOM 0 H ASP A 283 -11.167 -4.675 -3.756 1.00 0.00 H new ATOM 0 HA ASP A 283 -9.683 -5.054 -1.310 1.00 0.00 H new ATOM 0 HB2 ASP A 283 -11.664 -6.437 -2.234 1.00 0.00 H new ATOM 0 HB3 ASP A 283 -10.483 -7.229 -3.259 1.00 0.00 H new ATOM 100 N VAL A 284 -8.223 -5.764 -4.212 1.00 0.00 N ATOM 101 CA VAL A 284 -6.894 -6.010 -4.760 1.00 0.00 C ATOM 102 C VAL A 284 -6.037 -4.782 -4.548 1.00 0.00 C ATOM 103 O VAL A 284 -4.978 -4.892 -4.023 1.00 0.00 O ATOM 104 CB VAL A 284 -6.975 -6.386 -6.229 1.00 0.00 C ATOM 105 CG1 VAL A 284 -5.601 -6.176 -6.904 1.00 0.00 C ATOM 106 CG2 VAL A 284 -7.406 -7.860 -6.303 1.00 0.00 C ATOM 0 H VAL A 284 -8.973 -5.669 -4.897 1.00 0.00 H new ATOM 0 HA VAL A 284 -6.437 -6.852 -4.241 1.00 0.00 H new ATOM 0 HB VAL A 284 -7.696 -5.760 -6.754 1.00 0.00 H new ATOM 0 HG11 VAL A 284 -5.668 -6.448 -7.957 1.00 0.00 H new ATOM 0 HG12 VAL A 284 -5.309 -5.129 -6.817 1.00 0.00 H new ATOM 0 HG13 VAL A 284 -4.855 -6.802 -6.414 1.00 0.00 H new ATOM 0 HG21 VAL A 284 -7.475 -8.167 -7.347 1.00 0.00 H new ATOM 0 HG22 VAL A 284 -6.671 -8.480 -5.790 1.00 0.00 H new ATOM 0 HG23 VAL A 284 -8.378 -7.979 -5.825 1.00 0.00 H new ATOM 116 N LEU A 285 -6.473 -3.609 -4.927 1.00 0.00 N ATOM 117 CA LEU A 285 -5.604 -2.424 -4.692 1.00 0.00 C ATOM 118 C LEU A 285 -5.148 -2.472 -3.238 1.00 0.00 C ATOM 119 O LEU A 285 -4.074 -2.034 -2.877 1.00 0.00 O ATOM 120 CB LEU A 285 -6.352 -1.111 -4.968 1.00 0.00 C ATOM 121 CG LEU A 285 -5.920 -0.545 -6.332 1.00 0.00 C ATOM 122 CD1 LEU A 285 -6.693 0.745 -6.615 1.00 0.00 C ATOM 123 CD2 LEU A 285 -4.415 -0.238 -6.336 1.00 0.00 C ATOM 0 H LEU A 285 -7.369 -3.424 -5.377 1.00 0.00 H new ATOM 0 HA LEU A 285 -4.752 -2.454 -5.372 1.00 0.00 H new ATOM 0 HB2 LEU A 285 -7.428 -1.286 -4.960 1.00 0.00 H new ATOM 0 HB3 LEU A 285 -6.141 -0.388 -4.180 1.00 0.00 H new ATOM 0 HG LEU A 285 -6.133 -1.288 -7.101 1.00 0.00 H new ATOM 0 HD11 LEU A 285 -6.388 1.147 -7.581 1.00 0.00 H new ATOM 0 HD12 LEU A 285 -7.762 0.532 -6.631 1.00 0.00 H new ATOM 0 HD13 LEU A 285 -6.480 1.475 -5.834 1.00 0.00 H new ATOM 0 HD21 LEU A 285 -4.128 0.161 -7.309 1.00 0.00 H new ATOM 0 HD22 LEU A 285 -4.191 0.496 -5.562 1.00 0.00 H new ATOM 0 HD23 LEU A 285 -3.856 -1.153 -6.140 1.00 0.00 H new ATOM 135 N ARG A 286 -5.970 -3.052 -2.424 1.00 0.00 N ATOM 136 CA ARG A 286 -5.659 -3.219 -0.999 1.00 0.00 C ATOM 137 C ARG A 286 -4.647 -4.361 -0.857 1.00 0.00 C ATOM 138 O ARG A 286 -3.575 -4.211 -0.306 1.00 0.00 O ATOM 139 CB ARG A 286 -6.937 -3.555 -0.254 1.00 0.00 C ATOM 140 CG ARG A 286 -6.719 -3.372 1.244 1.00 0.00 C ATOM 141 CD ARG A 286 -5.943 -2.085 1.543 1.00 0.00 C ATOM 142 NE ARG A 286 -6.406 -1.516 2.841 1.00 0.00 N ATOM 143 CZ ARG A 286 -6.385 -2.249 3.919 1.00 0.00 C ATOM 144 NH1 ARG A 286 -5.263 -2.436 4.559 1.00 0.00 N ATOM 145 NH2 ARG A 286 -7.485 -2.796 4.358 1.00 0.00 N ATOM 0 H ARG A 286 -6.876 -3.429 -2.703 1.00 0.00 H new ATOM 0 HA ARG A 286 -5.236 -2.304 -0.584 1.00 0.00 H new ATOM 0 HB2 ARG A 286 -7.748 -2.912 -0.595 1.00 0.00 H new ATOM 0 HB3 ARG A 286 -7.234 -4.582 -0.466 1.00 0.00 H new ATOM 0 HG2 ARG A 286 -7.683 -3.344 1.753 1.00 0.00 H new ATOM 0 HG3 ARG A 286 -6.174 -4.228 1.641 1.00 0.00 H new ATOM 0 HD2 ARG A 286 -4.874 -2.294 1.586 1.00 0.00 H new ATOM 0 HD3 ARG A 286 -6.095 -1.362 0.742 1.00 0.00 H new ATOM 0 HE ARG A 286 -6.739 -0.553 2.886 1.00 0.00 H new ATOM 0 HH11 ARG A 286 -4.403 -2.009 4.216 1.00 0.00 H new ATOM 0 HH12 ARG A 286 -5.246 -3.009 5.402 1.00 0.00 H new ATOM 0 HH21 ARG A 286 -8.362 -2.650 3.858 1.00 0.00 H new ATOM 0 HH22 ARG A 286 -7.468 -3.369 5.201 1.00 0.00 H new ATOM 159 N LEU A 287 -4.992 -5.489 -1.407 1.00 0.00 N ATOM 160 CA LEU A 287 -4.092 -6.687 -1.401 1.00 0.00 C ATOM 161 C LEU A 287 -2.812 -6.332 -2.145 1.00 0.00 C ATOM 162 O LEU A 287 -1.755 -6.889 -1.934 1.00 0.00 O ATOM 163 CB LEU A 287 -4.775 -7.771 -2.208 1.00 0.00 C ATOM 164 CG LEU A 287 -5.437 -8.836 -1.342 1.00 0.00 C ATOM 165 CD1 LEU A 287 -6.247 -8.170 -0.228 1.00 0.00 C ATOM 166 CD2 LEU A 287 -6.370 -9.659 -2.249 1.00 0.00 C ATOM 0 H LEU A 287 -5.885 -5.640 -1.875 1.00 0.00 H new ATOM 0 HA LEU A 287 -3.882 -7.003 -0.379 1.00 0.00 H new ATOM 0 HB2 LEU A 287 -5.528 -7.316 -2.852 1.00 0.00 H new ATOM 0 HB3 LEU A 287 -4.042 -8.246 -2.860 1.00 0.00 H new ATOM 0 HG LEU A 287 -4.686 -9.478 -0.882 1.00 0.00 H new ATOM 0 HD11 LEU A 287 -6.718 -8.936 0.388 1.00 0.00 H new ATOM 0 HD12 LEU A 287 -5.585 -7.564 0.390 1.00 0.00 H new ATOM 0 HD13 LEU A 287 -7.016 -7.535 -0.667 1.00 0.00 H new ATOM 0 HD21 LEU A 287 -6.861 -10.433 -1.659 1.00 0.00 H new ATOM 0 HD22 LEU A 287 -7.123 -9.004 -2.687 1.00 0.00 H new ATOM 0 HD23 LEU A 287 -5.787 -10.124 -3.044 1.00 0.00 H new ATOM 178 N ILE A 288 -2.952 -5.432 -3.059 1.00 0.00 N ATOM 179 CA ILE A 288 -1.854 -5.002 -3.916 1.00 0.00 C ATOM 180 C ILE A 288 -0.827 -4.265 -3.076 1.00 0.00 C ATOM 181 O ILE A 288 0.351 -4.559 -3.119 1.00 0.00 O ATOM 182 CB ILE A 288 -2.458 -4.106 -5.032 1.00 0.00 C ATOM 183 CG1 ILE A 288 -2.571 -4.892 -6.353 1.00 0.00 C ATOM 184 CG2 ILE A 288 -1.623 -2.859 -5.283 1.00 0.00 C ATOM 185 CD1 ILE A 288 -2.743 -3.902 -7.505 1.00 0.00 C ATOM 0 H ILE A 288 -3.835 -4.957 -3.249 1.00 0.00 H new ATOM 0 HA ILE A 288 -1.343 -5.845 -4.381 1.00 0.00 H new ATOM 0 HB ILE A 288 -3.445 -3.801 -4.685 1.00 0.00 H new ATOM 0 HG12 ILE A 288 -1.679 -5.499 -6.508 1.00 0.00 H new ATOM 0 HG13 ILE A 288 -3.419 -5.576 -6.314 1.00 0.00 H new ATOM 0 HG21 ILE A 288 -2.085 -2.264 -6.071 1.00 0.00 H new ATOM 0 HG22 ILE A 288 -1.567 -2.269 -4.369 1.00 0.00 H new ATOM 0 HG23 ILE A 288 -0.618 -3.150 -5.589 1.00 0.00 H new ATOM 0 HD11 ILE A 288 -2.824 -4.448 -8.445 1.00 0.00 H new ATOM 0 HD12 ILE A 288 -3.647 -3.314 -7.348 1.00 0.00 H new ATOM 0 HD13 ILE A 288 -1.880 -3.237 -7.545 1.00 0.00 H new ATOM 197 N GLU A 289 -1.267 -3.309 -2.307 1.00 0.00 N ATOM 198 CA GLU A 289 -0.309 -2.563 -1.461 1.00 0.00 C ATOM 199 C GLU A 289 0.579 -3.588 -0.762 1.00 0.00 C ATOM 200 O GLU A 289 1.708 -3.325 -0.411 1.00 0.00 O ATOM 201 CB GLU A 289 -1.063 -1.730 -0.426 1.00 0.00 C ATOM 202 CG GLU A 289 -0.141 -0.641 0.126 1.00 0.00 C ATOM 203 CD GLU A 289 0.551 -1.152 1.391 1.00 0.00 C ATOM 204 OE1 GLU A 289 0.442 -2.335 1.667 1.00 0.00 O ATOM 205 OE2 GLU A 289 1.181 -0.351 2.063 1.00 0.00 O ATOM 0 H GLU A 289 -2.241 -3.017 -2.231 1.00 0.00 H new ATOM 0 HA GLU A 289 0.292 -1.885 -2.067 1.00 0.00 H new ATOM 0 HB2 GLU A 289 -1.945 -1.278 -0.880 1.00 0.00 H new ATOM 0 HB3 GLU A 289 -1.414 -2.369 0.384 1.00 0.00 H new ATOM 0 HG2 GLU A 289 0.602 -0.365 -0.622 1.00 0.00 H new ATOM 0 HG3 GLU A 289 -0.716 0.258 0.351 1.00 0.00 H new ATOM 212 N GLN A 290 0.063 -4.772 -0.582 1.00 0.00 N ATOM 213 CA GLN A 290 0.826 -5.844 0.048 1.00 0.00 C ATOM 214 C GLN A 290 1.746 -6.486 -1.001 1.00 0.00 C ATOM 215 O GLN A 290 2.913 -6.729 -0.765 1.00 0.00 O ATOM 216 CB GLN A 290 -0.170 -6.876 0.541 1.00 0.00 C ATOM 217 CG GLN A 290 0.518 -7.863 1.484 1.00 0.00 C ATOM 218 CD GLN A 290 1.347 -8.856 0.669 1.00 0.00 C ATOM 219 OE1 GLN A 290 0.856 -9.448 -0.271 1.00 0.00 O ATOM 220 NE2 GLN A 290 2.594 -9.065 0.990 1.00 0.00 N ATOM 0 H GLN A 290 -0.884 -5.032 -0.859 1.00 0.00 H new ATOM 0 HA GLN A 290 1.431 -5.465 0.871 1.00 0.00 H new ATOM 0 HB2 GLN A 290 -0.992 -6.381 1.057 1.00 0.00 H new ATOM 0 HB3 GLN A 290 -0.601 -7.410 -0.306 1.00 0.00 H new ATOM 0 HG2 GLN A 290 1.159 -7.327 2.184 1.00 0.00 H new ATOM 0 HG3 GLN A 290 -0.226 -8.395 2.077 1.00 0.00 H new ATOM 0 HE21 GLN A 290 3.008 -8.568 1.779 1.00 0.00 H new ATOM 0 HE22 GLN A 290 3.155 -9.725 0.452 1.00 0.00 H new ATOM 229 N TYR A 291 1.196 -6.799 -2.149 1.00 0.00 N ATOM 230 CA TYR A 291 1.972 -7.468 -3.229 1.00 0.00 C ATOM 231 C TYR A 291 2.840 -6.515 -4.032 1.00 0.00 C ATOM 232 O TYR A 291 4.021 -6.743 -4.203 1.00 0.00 O ATOM 233 CB TYR A 291 0.982 -8.137 -4.195 1.00 0.00 C ATOM 234 CG TYR A 291 1.733 -9.085 -5.092 1.00 0.00 C ATOM 235 CD1 TYR A 291 2.684 -9.949 -4.552 1.00 0.00 C ATOM 236 CD2 TYR A 291 1.479 -9.088 -6.471 1.00 0.00 C ATOM 237 CE1 TYR A 291 3.385 -10.829 -5.386 1.00 0.00 C ATOM 238 CE2 TYR A 291 2.179 -9.965 -7.307 1.00 0.00 C ATOM 239 CZ TYR A 291 3.132 -10.837 -6.763 1.00 0.00 C ATOM 240 OH TYR A 291 3.822 -11.704 -7.587 1.00 0.00 O ATOM 0 H TYR A 291 0.221 -6.613 -2.383 1.00 0.00 H new ATOM 0 HA TYR A 291 2.636 -8.185 -2.746 1.00 0.00 H new ATOM 0 HB2 TYR A 291 0.217 -8.675 -3.636 1.00 0.00 H new ATOM 0 HB3 TYR A 291 0.470 -7.382 -4.791 1.00 0.00 H new ATOM 0 HD1 TYR A 291 2.880 -9.940 -3.490 1.00 0.00 H new ATOM 0 HD2 TYR A 291 0.744 -8.415 -6.887 1.00 0.00 H new ATOM 0 HE1 TYR A 291 4.120 -11.501 -4.967 1.00 0.00 H new ATOM 0 HE2 TYR A 291 1.985 -9.970 -8.369 1.00 0.00 H new ATOM 0 HH TYR A 291 3.525 -11.581 -8.513 1.00 0.00 H new ATOM 250 N VAL A 292 2.274 -5.498 -4.592 1.00 0.00 N ATOM 251 CA VAL A 292 3.082 -4.616 -5.443 1.00 0.00 C ATOM 252 C VAL A 292 4.053 -3.821 -4.581 1.00 0.00 C ATOM 253 O VAL A 292 5.138 -3.482 -5.011 1.00 0.00 O ATOM 254 CB VAL A 292 2.124 -3.782 -6.293 1.00 0.00 C ATOM 255 CG1 VAL A 292 1.053 -4.751 -6.805 1.00 0.00 C ATOM 256 CG2 VAL A 292 1.434 -2.694 -5.473 1.00 0.00 C ATOM 0 H VAL A 292 1.291 -5.242 -4.496 1.00 0.00 H new ATOM 0 HA VAL A 292 3.717 -5.166 -6.137 1.00 0.00 H new ATOM 0 HB VAL A 292 2.677 -3.291 -7.094 1.00 0.00 H new ATOM 0 HG11 VAL A 292 0.337 -4.209 -7.422 1.00 0.00 H new ATOM 0 HG12 VAL A 292 1.525 -5.533 -7.400 1.00 0.00 H new ATOM 0 HG13 VAL A 292 0.535 -5.201 -5.958 1.00 0.00 H new ATOM 0 HG21 VAL A 292 0.762 -2.125 -6.116 1.00 0.00 H new ATOM 0 HG22 VAL A 292 0.862 -3.154 -4.667 1.00 0.00 H new ATOM 0 HG23 VAL A 292 2.184 -2.026 -5.050 1.00 0.00 H new ATOM 266 N SER A 293 3.713 -3.568 -3.349 1.00 0.00 N ATOM 267 CA SER A 293 4.673 -2.858 -2.471 1.00 0.00 C ATOM 268 C SER A 293 5.892 -3.766 -2.173 1.00 0.00 C ATOM 269 O SER A 293 6.946 -3.269 -1.830 1.00 0.00 O ATOM 270 CB SER A 293 3.995 -2.475 -1.158 1.00 0.00 C ATOM 271 OG SER A 293 4.841 -1.594 -0.431 1.00 0.00 O ATOM 0 H SER A 293 2.823 -3.820 -2.919 1.00 0.00 H new ATOM 0 HA SER A 293 5.011 -1.956 -2.981 1.00 0.00 H new ATOM 0 HB2 SER A 293 3.037 -1.995 -1.357 1.00 0.00 H new ATOM 0 HB3 SER A 293 3.788 -3.368 -0.568 1.00 0.00 H new ATOM 0 HG SER A 293 4.407 -1.345 0.412 1.00 0.00 H new ATOM 277 N SER A 294 5.792 -5.089 -2.296 1.00 0.00 N ATOM 278 CA SER A 294 6.991 -5.928 -2.005 1.00 0.00 C ATOM 279 C SER A 294 7.959 -5.826 -3.183 1.00 0.00 C ATOM 280 O SER A 294 9.161 -5.758 -3.018 1.00 0.00 O ATOM 281 CB SER A 294 6.565 -7.384 -1.815 1.00 0.00 C ATOM 282 OG SER A 294 7.593 -8.240 -2.297 1.00 0.00 O ATOM 0 H SER A 294 4.953 -5.596 -2.577 1.00 0.00 H new ATOM 0 HA SER A 294 7.477 -5.578 -1.094 1.00 0.00 H new ATOM 0 HB2 SER A 294 6.373 -7.584 -0.761 1.00 0.00 H new ATOM 0 HB3 SER A 294 5.635 -7.576 -2.350 1.00 0.00 H new ATOM 0 HG SER A 294 7.324 -9.175 -2.176 1.00 0.00 H new ATOM 288 N HIS A 295 7.430 -5.789 -4.371 1.00 0.00 N ATOM 289 CA HIS A 295 8.300 -5.662 -5.584 1.00 0.00 C ATOM 290 C HIS A 295 8.424 -4.176 -5.930 1.00 0.00 C ATOM 291 O HIS A 295 8.234 -3.777 -7.062 1.00 0.00 O ATOM 292 CB HIS A 295 7.691 -6.413 -6.802 1.00 0.00 C ATOM 293 CG HIS A 295 8.788 -6.730 -7.780 1.00 0.00 C ATOM 294 ND1 HIS A 295 10.029 -6.114 -7.725 1.00 0.00 N ATOM 295 CD2 HIS A 295 8.846 -7.595 -8.845 1.00 0.00 C ATOM 296 CE1 HIS A 295 10.774 -6.613 -8.728 1.00 0.00 C ATOM 297 NE2 HIS A 295 10.101 -7.520 -9.441 1.00 0.00 N ATOM 0 H HIS A 295 6.429 -5.841 -4.561 1.00 0.00 H new ATOM 0 HA HIS A 295 9.273 -6.102 -5.366 1.00 0.00 H new ATOM 0 HB2 HIS A 295 7.203 -7.331 -6.473 1.00 0.00 H new ATOM 0 HB3 HIS A 295 6.927 -5.799 -7.279 1.00 0.00 H new ATOM 0 HD2 HIS A 295 8.040 -8.236 -9.170 1.00 0.00 H new ATOM 0 HE1 HIS A 295 11.792 -6.316 -8.932 1.00 0.00 H new ATOM 0 HE2 HIS A 295 10.435 -8.045 -10.249 1.00 0.00 H new ATOM 306 N THR A 296 8.738 -3.351 -4.967 1.00 0.00 N ATOM 307 CA THR A 296 8.868 -1.880 -5.259 1.00 0.00 C ATOM 308 C THR A 296 9.721 -1.242 -4.160 1.00 0.00 C ATOM 309 O THR A 296 9.254 -0.985 -3.068 1.00 0.00 O ATOM 310 CB THR A 296 7.468 -1.202 -5.258 1.00 0.00 C ATOM 311 OG1 THR A 296 6.749 -1.641 -4.116 1.00 0.00 O ATOM 312 CG2 THR A 296 6.634 -1.526 -6.526 1.00 0.00 C ATOM 0 H THR A 296 8.910 -3.621 -3.999 1.00 0.00 H new ATOM 0 HA THR A 296 9.328 -1.746 -6.238 1.00 0.00 H new ATOM 0 HB THR A 296 7.631 -0.124 -5.243 1.00 0.00 H new ATOM 0 HG1 THR A 296 6.071 -2.295 -4.387 1.00 0.00 H new ATOM 0 HG21 THR A 296 5.669 -1.024 -6.465 1.00 0.00 H new ATOM 0 HG22 THR A 296 7.168 -1.179 -7.411 1.00 0.00 H new ATOM 0 HG23 THR A 296 6.479 -2.603 -6.594 1.00 0.00 H new ATOM 320 N HIS A 297 10.969 -0.983 -4.441 1.00 0.00 N ATOM 321 CA HIS A 297 11.851 -0.361 -3.414 1.00 0.00 C ATOM 322 C HIS A 297 12.322 1.008 -3.909 1.00 0.00 C ATOM 323 O HIS A 297 13.235 1.596 -3.363 1.00 0.00 O ATOM 324 CB HIS A 297 13.064 -1.261 -3.169 1.00 0.00 C ATOM 325 CG HIS A 297 13.602 -1.012 -1.788 1.00 0.00 C ATOM 326 ND1 HIS A 297 14.799 -1.558 -1.352 1.00 0.00 N ATOM 327 CD2 HIS A 297 13.119 -0.279 -0.733 1.00 0.00 C ATOM 328 CE1 HIS A 297 14.994 -1.149 -0.085 1.00 0.00 C ATOM 329 NE2 HIS A 297 14.000 -0.366 0.341 1.00 0.00 N ATOM 0 H HIS A 297 11.416 -1.175 -5.338 1.00 0.00 H new ATOM 0 HA HIS A 297 11.296 -0.240 -2.484 1.00 0.00 H new ATOM 0 HB2 HIS A 297 12.781 -2.308 -3.277 1.00 0.00 H new ATOM 0 HB3 HIS A 297 13.835 -1.061 -3.913 1.00 0.00 H new ATOM 0 HD2 HIS A 297 12.195 0.281 -0.736 1.00 0.00 H new ATOM 0 HE1 HIS A 297 15.850 -1.421 0.514 1.00 0.00 H new ATOM 0 HE2 HIS A 297 13.906 0.074 1.257 1.00 0.00 H new ATOM 338 N ALA A 298 11.708 1.520 -4.940 1.00 0.00 N ATOM 339 CA ALA A 298 12.135 2.870 -5.469 1.00 0.00 C ATOM 340 C ALA A 298 10.890 3.664 -5.871 1.00 0.00 C ATOM 341 O ALA A 298 10.414 3.568 -6.985 1.00 0.00 O ATOM 342 CB ALA A 298 13.035 2.678 -6.707 1.00 0.00 C ATOM 0 H ALA A 298 10.938 1.078 -5.441 1.00 0.00 H new ATOM 0 HA ALA A 298 12.687 3.408 -4.698 1.00 0.00 H new ATOM 0 HB1 ALA A 298 13.342 3.652 -7.088 1.00 0.00 H new ATOM 0 HB2 ALA A 298 13.918 2.102 -6.429 1.00 0.00 H new ATOM 0 HB3 ALA A 298 12.482 2.144 -7.480 1.00 0.00 H new ATOM 348 N MET A 299 10.359 4.448 -4.973 1.00 0.00 N ATOM 349 CA MET A 299 9.137 5.250 -5.312 1.00 0.00 C ATOM 350 C MET A 299 9.451 6.740 -5.159 1.00 0.00 C ATOM 351 O MET A 299 8.564 7.563 -5.044 1.00 0.00 O ATOM 352 CB MET A 299 8.002 4.871 -4.358 1.00 0.00 C ATOM 353 CG MET A 299 8.331 5.369 -2.950 1.00 0.00 C ATOM 354 SD MET A 299 7.980 4.059 -1.751 1.00 0.00 S ATOM 355 CE MET A 299 7.870 5.116 -0.287 1.00 0.00 C ATOM 0 H MET A 299 10.712 4.571 -4.024 1.00 0.00 H new ATOM 0 HA MET A 299 8.836 5.043 -6.339 1.00 0.00 H new ATOM 0 HB2 MET A 299 7.064 5.308 -4.700 1.00 0.00 H new ATOM 0 HB3 MET A 299 7.865 3.790 -4.350 1.00 0.00 H new ATOM 0 HG2 MET A 299 9.380 5.659 -2.891 1.00 0.00 H new ATOM 0 HG3 MET A 299 7.741 6.256 -2.719 1.00 0.00 H new ATOM 0 HE1 MET A 299 7.655 4.504 0.589 1.00 0.00 H new ATOM 0 HE2 MET A 299 8.817 5.637 -0.142 1.00 0.00 H new ATOM 0 HE3 MET A 299 7.072 5.846 -0.424 1.00 0.00 H new ATOM 365 N LYS A 300 10.707 7.095 -5.156 1.00 0.00 N ATOM 366 CA LYS A 300 11.076 8.531 -5.010 1.00 0.00 C ATOM 367 C LYS A 300 10.401 9.106 -3.763 1.00 0.00 C ATOM 368 O LYS A 300 10.503 10.304 -3.559 1.00 0.00 O ATOM 369 CB LYS A 300 10.610 9.304 -6.245 1.00 0.00 C ATOM 370 CG LYS A 300 11.328 10.655 -6.303 1.00 0.00 C ATOM 371 CD LYS A 300 12.351 10.642 -7.440 1.00 0.00 C ATOM 372 CE LYS A 300 13.656 11.279 -6.961 1.00 0.00 C ATOM 373 NZ LYS A 300 14.812 10.545 -7.549 1.00 0.00 N ATOM 374 OXT LYS A 300 9.793 8.339 -3.035 1.00 0.00 O ATOM 0 H LYS A 300 11.494 6.452 -5.248 1.00 0.00 H new ATOM 0 HA LYS A 300 12.158 8.621 -4.912 1.00 0.00 H new ATOM 0 HB2 LYS A 300 10.820 8.730 -7.147 1.00 0.00 H new ATOM 0 HB3 LYS A 300 9.531 9.455 -6.207 1.00 0.00 H new ATOM 0 HG2 LYS A 300 10.606 11.456 -6.459 1.00 0.00 H new ATOM 0 HG3 LYS A 300 11.826 10.855 -5.354 1.00 0.00 H new ATOM 0 HD2 LYS A 300 12.533 9.619 -7.768 1.00 0.00 H new ATOM 0 HD3 LYS A 300 11.962 11.188 -8.300 1.00 0.00 H new ATOM 0 HE2 LYS A 300 13.690 12.328 -7.255 1.00 0.00 H new ATOM 0 HE3 LYS A 300 13.709 11.251 -5.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 300 15.700 10.978 -7.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 300 14.781 9.550 -7.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 300 14.763 10.594 -8.587 1.00 0.00 H new TER 388 LYS A 300 END