USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 125 hydrogens (0 hets) HEADER DE NOVO PROTEIN 03-DEC-99 1DJF TITLE NMR STRUCTURE OF A MODEL HYDROPHILIC AMPHIPATHIC HELICAL TITLE 2 BASIC PEPTIDE COMPND MOL_ID: 1; COMPND 2 MOLECULE: GLN-ALA-PRO-ALA-TYR-LYS-LYS-ALA-ALA-LYS-LYS-LEU- COMPND 3 ALA-GLU-SER; COMPND 4 CHAIN: A; COMPND 5 FRAGMENT: HUMAN PLATELET FACTOR 4, SEGMENT 56-70; COMPND 6 ENGINEERED: YES; COMPND 7 MUTATION: YES; COMPND 8 OTHER_DETAILS: CHEMICALLY SYNTHESIZED SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THIS MODEL PEPTIDE WAS CHEMICALLY SOURCE 4 SYNTHESIZED. KEYWDS HYDROPHILIC AMPHIPATHIC BASIC HELIX PEPTIDE MODEL, DE NOVO KEYWDS 2 PROTEIN EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR R.MONTSERRET,M.J.MCLEISH,A.BOCKMANN,C.GEOURJON,F.PENIN REVDAT 3 24-FEB-09 1DJF 1 VERSN REVDAT 2 16-AUG-00 1DJF 1 JRNL REVDAT 1 10-DEC-99 1DJF 0 JRNL AUTH R.MONTSERRET,M.J.MCLEISH,A.BOCKMANN,C.GEOURJON, JRNL AUTH 2 F.PENIN JRNL TITL INVOLVEMENT OF ELECTROSTATIC INTERACTIONS IN THE JRNL TITL 2 MECHANISM OF PEPTIDE FOLDING INDUCED BY SODIUM JRNL TITL 3 DODECYL SULFATE BINDING. JRNL REF BIOCHEMISTRY V. 39 8362 2000 JRNL REFN ISSN 0006-2960 JRNL PMID 10913242 JRNL DOI 10.1021/BI000208X REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER, A.T. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURE IS BASED ON A TOTAL OF REMARK 3 136 RESTRAINTS, 126 OF WHICH BEING NOE- DERIVED DISTANCE REMARK 3 CONSTRAINTS AND 10 DIHEDRAL ANGLE RESTRAINTS. REMARK 4 REMARK 4 1DJF COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-DEC-99. REMARK 100 THE RCSB ID CODE IS RCSB010131. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 293 REMARK 210 PH : 6.0 REMARK 210 IONIC STRENGTH : 10MM SODIUM PHOSPHATE REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 10MM SODIUM PHOSPHATE BUFFER REMARK 210 PH 6.0 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, DQF-COSY, TOCSY, 1H REMARK 210 -13C-HSQC, 1H-13C-HSQC-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 : VNMR 6.1, X-PLOR 3.1 REMARK 210 METHOD USED : DISTANCE GEOMETRY SIMULATED REMARK 210 ANNEALING MOLECULAR DYNAMICS REMARK 210 ENERGY MINIMIZATION REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : RESTRAINT VIOLATION AND LOW REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR AND 1H-13C HETERONUCLEAR METHODS. 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 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1RHP RELATED DB: PDB REMARK 900 HUMAN PLATELET FACTOR 4, SEGMENT 56-70. DBREF 1DJF A 1 15 PDB 1DJF 1DJF 1 15 SEQRES 1 A 15 GLN ALA PRO ALA TYR LYS LYS ALA ALA LYS LYS LEU ALA SEQRES 2 A 15 GLU SER HELIX 1 1 PRO A 3 SER A 15 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 1 GLN : amide:sc= 0.524 K(o=0.52,f=-4.2!) USER MOD Single : A 1 GLN N :NH3+ 178:sc= 0.574 (180deg=0.571) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -177:sc= 0.72 (180deg=0.701) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -14.368 -2.792 -3.939 1.00 3.74 N ATOM 2 CA GLN A 1 -13.378 -2.598 -2.834 1.00 3.04 C ATOM 3 C GLN A 1 -12.050 -2.072 -3.394 1.00 2.32 C ATOM 4 O GLN A 1 -11.679 -2.367 -4.515 1.00 2.79 O ATOM 5 CB GLN A 1 -13.188 -3.987 -2.212 1.00 3.78 C ATOM 6 CG GLN A 1 -13.930 -4.058 -0.873 1.00 4.20 C ATOM 7 CD GLN A 1 -15.398 -4.424 -1.116 1.00 5.08 C ATOM 8 OE1 GLN A 1 -16.092 -3.745 -1.847 1.00 5.49 O ATOM 9 NE2 GLN A 1 -15.904 -5.475 -0.531 1.00 5.76 N ATOM 0 H1 GLN A 1 -15.251 -3.180 -3.550 1.00 3.74 H new ATOM 0 H2 GLN A 1 -14.563 -1.878 -4.395 1.00 3.74 H new ATOM 0 H3 GLN A 1 -13.979 -3.453 -4.641 1.00 3.74 H new ATOM 0 HA GLN A 1 -13.723 -1.870 -2.100 1.00 3.04 H new ATOM 0 HB2 GLN A 1 -13.565 -4.754 -2.889 1.00 3.78 H new ATOM 0 HB3 GLN A 1 -12.127 -4.187 -2.062 1.00 3.78 H new ATOM 0 HG2 GLN A 1 -13.462 -4.800 -0.226 1.00 4.20 H new ATOM 0 HG3 GLN A 1 -13.864 -3.099 -0.358 1.00 4.20 H new ATOM 0 HE21 GLN A 1 -15.323 -6.046 0.083 1.00 5.76 H new ATOM 0 HE22 GLN A 1 -16.880 -5.725 -0.688 1.00 5.76 H new ATOM 20 N ALA A 2 -11.333 -1.297 -2.617 1.00 1.92 N ATOM 21 CA ALA A 2 -10.028 -0.747 -3.093 1.00 1.86 C ATOM 22 C ALA A 2 -9.092 -0.493 -1.901 1.00 1.28 C ATOM 23 O ALA A 2 -9.201 0.519 -1.233 1.00 1.83 O ATOM 24 CB ALA A 2 -10.380 0.568 -3.793 1.00 2.95 C ATOM 0 H ALA A 2 -11.597 -1.022 -1.671 1.00 1.92 H new ATOM 0 HA ALA A 2 -9.510 -1.435 -3.761 1.00 1.86 H new ATOM 0 HB1 ALA A 2 -9.470 1.034 -4.171 1.00 2.95 H new ATOM 0 HB2 ALA A 2 -11.058 0.368 -4.623 1.00 2.95 H new ATOM 0 HB3 ALA A 2 -10.863 1.240 -3.084 1.00 2.95 H new ATOM 30 N PRO A 3 -8.202 -1.430 -1.673 1.00 1.36 N ATOM 31 CA PRO A 3 -7.231 -1.315 -0.552 1.00 1.88 C ATOM 32 C PRO A 3 -6.101 -0.329 -0.906 1.00 1.45 C ATOM 33 O PRO A 3 -4.938 -0.692 -0.960 1.00 1.58 O ATOM 34 CB PRO A 3 -6.691 -2.735 -0.405 1.00 2.99 C ATOM 35 CG PRO A 3 -6.870 -3.367 -1.751 1.00 3.12 C ATOM 36 CD PRO A 3 -8.025 -2.676 -2.429 1.00 2.24 C ATOM 0 HA PRO A 3 -7.680 -0.935 0.365 1.00 1.88 H new ATOM 0 HB2 PRO A 3 -5.642 -2.728 -0.110 1.00 2.99 H new ATOM 0 HB3 PRO A 3 -7.235 -3.285 0.363 1.00 2.99 H new ATOM 0 HG2 PRO A 3 -5.962 -3.267 -2.345 1.00 3.12 H new ATOM 0 HG3 PRO A 3 -7.068 -4.434 -1.650 1.00 3.12 H new ATOM 0 HD2 PRO A 3 -7.808 -2.476 -3.478 1.00 2.24 H new ATOM 0 HD3 PRO A 3 -8.926 -3.289 -2.401 1.00 2.24 H new ATOM 44 N ALA A 4 -6.438 0.916 -1.143 1.00 1.23 N ATOM 45 CA ALA A 4 -5.395 1.933 -1.491 1.00 1.13 C ATOM 46 C ALA A 4 -4.426 2.124 -0.318 1.00 0.93 C ATOM 47 O ALA A 4 -3.224 2.192 -0.502 1.00 0.95 O ATOM 48 CB ALA A 4 -6.168 3.225 -1.767 1.00 1.45 C ATOM 0 H ALA A 4 -7.393 1.273 -1.110 1.00 1.23 H new ATOM 0 HA ALA A 4 -4.797 1.629 -2.350 1.00 1.13 H new ATOM 0 HB1 ALA A 4 -5.468 4.019 -2.029 1.00 1.45 H new ATOM 0 HB2 ALA A 4 -6.861 3.065 -2.593 1.00 1.45 H new ATOM 0 HB3 ALA A 4 -6.725 3.513 -0.876 1.00 1.45 H new ATOM 54 N TYR A 5 -4.942 2.202 0.887 1.00 0.97 N ATOM 55 CA TYR A 5 -4.053 2.379 2.079 1.00 1.10 C ATOM 56 C TYR A 5 -3.116 1.170 2.223 1.00 1.12 C ATOM 57 O TYR A 5 -1.989 1.302 2.662 1.00 1.14 O ATOM 58 CB TYR A 5 -4.998 2.509 3.287 1.00 1.50 C ATOM 59 CG TYR A 5 -5.610 1.168 3.639 1.00 1.73 C ATOM 60 CD1 TYR A 5 -6.809 0.763 3.039 1.00 2.17 C ATOM 61 CD2 TYR A 5 -4.978 0.335 4.571 1.00 2.46 C ATOM 62 CE1 TYR A 5 -7.374 -0.474 3.369 1.00 2.74 C ATOM 63 CE2 TYR A 5 -5.544 -0.901 4.902 1.00 3.14 C ATOM 64 CZ TYR A 5 -6.742 -1.306 4.300 1.00 3.09 C ATOM 65 OH TYR A 5 -7.300 -2.524 4.628 1.00 3.91 O ATOM 0 H TYR A 5 -5.939 2.151 1.095 1.00 0.97 H new ATOM 0 HA TYR A 5 -3.413 3.257 1.991 1.00 1.10 H new ATOM 0 HB2 TYR A 5 -4.449 2.899 4.144 1.00 1.50 H new ATOM 0 HB3 TYR A 5 -5.787 3.226 3.061 1.00 1.50 H new ATOM 0 HD1 TYR A 5 -7.298 1.406 2.321 1.00 2.17 H new ATOM 0 HD2 TYR A 5 -4.054 0.647 5.034 1.00 2.46 H new ATOM 0 HE1 TYR A 5 -8.298 -0.787 2.905 1.00 2.74 H new ATOM 0 HE2 TYR A 5 -5.057 -1.543 5.622 1.00 3.14 H new ATOM 0 HH TYR A 5 -6.734 -2.976 5.288 1.00 3.91 H new ATOM 75 N LYS A 6 -3.567 -0.002 1.838 1.00 1.28 N ATOM 76 CA LYS A 6 -2.695 -1.212 1.931 1.00 1.57 C ATOM 77 C LYS A 6 -1.514 -1.060 0.966 1.00 1.35 C ATOM 78 O LYS A 6 -0.387 -1.381 1.295 1.00 1.46 O ATOM 79 CB LYS A 6 -3.585 -2.386 1.517 1.00 1.94 C ATOM 80 CG LYS A 6 -3.172 -3.640 2.290 1.00 2.64 C ATOM 81 CD LYS A 6 -3.880 -4.862 1.700 1.00 3.12 C ATOM 82 CE LYS A 6 -5.354 -4.854 2.119 1.00 3.82 C ATOM 83 NZ LYS A 6 -5.988 -5.955 1.337 1.00 4.60 N ATOM 0 H LYS A 6 -4.501 -0.170 1.464 1.00 1.28 H new ATOM 0 HA LYS A 6 -2.285 -1.359 2.930 1.00 1.57 H new ATOM 0 HB2 LYS A 6 -4.630 -2.151 1.717 1.00 1.94 H new ATOM 0 HB3 LYS A 6 -3.497 -2.562 0.445 1.00 1.94 H new ATOM 0 HG2 LYS A 6 -2.091 -3.773 2.238 1.00 2.64 H new ATOM 0 HG3 LYS A 6 -3.429 -3.531 3.344 1.00 2.64 H new ATOM 0 HD2 LYS A 6 -3.800 -4.851 0.613 1.00 3.12 H new ATOM 0 HD3 LYS A 6 -3.398 -5.776 2.046 1.00 3.12 H new ATOM 0 HE2 LYS A 6 -5.460 -5.021 3.191 1.00 3.82 H new ATOM 0 HE3 LYS A 6 -5.821 -3.894 1.898 1.00 3.82 H new ATOM 0 HZ1 LYS A 6 -7.000 -6.010 1.572 1.00 4.60 H new ATOM 0 HZ2 LYS A 6 -5.879 -5.766 0.320 1.00 4.60 H new ATOM 0 HZ3 LYS A 6 -5.528 -6.858 1.573 1.00 4.60 H new ATOM 97 N LYS A 7 -1.767 -0.551 -0.218 1.00 1.17 N ATOM 98 CA LYS A 7 -0.664 -0.350 -1.206 1.00 1.19 C ATOM 99 C LYS A 7 0.298 0.730 -0.693 1.00 0.87 C ATOM 100 O LYS A 7 1.497 0.640 -0.875 1.00 0.94 O ATOM 101 CB LYS A 7 -1.354 0.109 -2.495 1.00 1.42 C ATOM 102 CG LYS A 7 -0.438 -0.163 -3.692 1.00 1.93 C ATOM 103 CD LYS A 7 -0.865 0.711 -4.874 1.00 2.33 C ATOM 104 CE LYS A 7 0.136 0.541 -6.024 1.00 3.16 C ATOM 105 NZ LYS A 7 -0.633 -0.111 -7.123 1.00 3.58 N ATOM 0 H LYS A 7 -2.692 -0.267 -0.541 1.00 1.17 H new ATOM 0 HA LYS A 7 -0.079 -1.255 -1.367 1.00 1.19 H new ATOM 0 HB2 LYS A 7 -2.300 -0.418 -2.621 1.00 1.42 H new ATOM 0 HB3 LYS A 7 -1.587 1.172 -2.436 1.00 1.42 H new ATOM 0 HG2 LYS A 7 0.598 0.048 -3.426 1.00 1.93 H new ATOM 0 HG3 LYS A 7 -0.487 -1.216 -3.969 1.00 1.93 H new ATOM 0 HD2 LYS A 7 -1.865 0.431 -5.204 1.00 2.33 H new ATOM 0 HD3 LYS A 7 -0.911 1.756 -4.569 1.00 2.33 H new ATOM 0 HE2 LYS A 7 0.537 1.503 -6.342 1.00 3.16 H new ATOM 0 HE3 LYS A 7 0.984 -0.073 -5.720 1.00 3.16 H new ATOM 0 HZ1 LYS A 7 -0.010 -0.258 -7.943 1.00 3.58 H new ATOM 0 HZ2 LYS A 7 -0.996 -1.029 -6.795 1.00 3.58 H new ATOM 0 HZ3 LYS A 7 -1.430 0.498 -7.398 1.00 3.58 H new ATOM 119 N ALA A 8 -0.223 1.745 -0.038 1.00 0.67 N ATOM 120 CA ALA A 8 0.657 2.826 0.504 1.00 0.71 C ATOM 121 C ALA A 8 1.556 2.259 1.611 1.00 0.60 C ATOM 122 O ALA A 8 2.724 2.588 1.702 1.00 0.68 O ATOM 123 CB ALA A 8 -0.301 3.877 1.072 1.00 0.95 C ATOM 0 H ALA A 8 -1.219 1.868 0.143 1.00 0.67 H new ATOM 0 HA ALA A 8 1.312 3.249 -0.257 1.00 0.71 H new ATOM 0 HB1 ALA A 8 0.273 4.705 1.489 1.00 0.95 H new ATOM 0 HB2 ALA A 8 -0.947 4.248 0.276 1.00 0.95 H new ATOM 0 HB3 ALA A 8 -0.911 3.427 1.855 1.00 0.95 H new ATOM 129 N ALA A 9 1.016 1.399 2.444 1.00 0.68 N ATOM 130 CA ALA A 9 1.831 0.792 3.542 1.00 0.89 C ATOM 131 C ALA A 9 2.937 -0.095 2.953 1.00 0.73 C ATOM 132 O ALA A 9 4.051 -0.113 3.440 1.00 0.75 O ATOM 133 CB ALA A 9 0.843 -0.048 4.357 1.00 1.27 C ATOM 0 H ALA A 9 0.044 1.092 2.409 1.00 0.68 H new ATOM 0 HA ALA A 9 2.323 1.547 4.155 1.00 0.89 H new ATOM 0 HB1 ALA A 9 1.368 -0.527 5.184 1.00 1.27 H new ATOM 0 HB2 ALA A 9 0.056 0.596 4.751 1.00 1.27 H new ATOM 0 HB3 ALA A 9 0.401 -0.812 3.717 1.00 1.27 H new ATOM 139 N LYS A 10 2.635 -0.824 1.902 1.00 0.78 N ATOM 140 CA LYS A 10 3.668 -1.706 1.269 1.00 0.95 C ATOM 141 C LYS A 10 4.801 -0.860 0.675 1.00 0.77 C ATOM 142 O LYS A 10 5.948 -1.262 0.669 1.00 0.88 O ATOM 143 CB LYS A 10 2.927 -2.470 0.165 1.00 1.31 C ATOM 144 CG LYS A 10 3.463 -3.903 0.079 1.00 1.97 C ATOM 145 CD LYS A 10 4.028 -4.159 -1.321 1.00 2.39 C ATOM 146 CE LYS A 10 4.851 -5.452 -1.313 1.00 3.04 C ATOM 147 NZ LYS A 10 5.544 -5.484 -2.634 1.00 3.42 N ATOM 0 H LYS A 10 1.718 -0.846 1.456 1.00 0.78 H new ATOM 0 HA LYS A 10 4.125 -2.383 1.991 1.00 0.95 H new ATOM 0 HB2 LYS A 10 1.857 -2.484 0.374 1.00 1.31 H new ATOM 0 HB3 LYS A 10 3.058 -1.964 -0.792 1.00 1.31 H new ATOM 0 HG2 LYS A 10 4.239 -4.057 0.829 1.00 1.97 H new ATOM 0 HG3 LYS A 10 2.665 -4.614 0.295 1.00 1.97 H new ATOM 0 HD2 LYS A 10 3.216 -4.237 -2.044 1.00 2.39 H new ATOM 0 HD3 LYS A 10 4.652 -3.321 -1.632 1.00 2.39 H new ATOM 0 HE2 LYS A 10 5.568 -5.457 -0.492 1.00 3.04 H new ATOM 0 HE3 LYS A 10 4.211 -6.325 -1.183 1.00 3.04 H new ATOM 0 HZ1 LYS A 10 6.086 -6.367 -2.720 1.00 3.42 H new ATOM 0 HZ2 LYS A 10 4.839 -5.435 -3.397 1.00 3.42 H new ATOM 0 HZ3 LYS A 10 6.190 -4.672 -2.707 1.00 3.42 H new ATOM 161 N LYS A 11 4.482 0.310 0.184 1.00 0.73 N ATOM 162 CA LYS A 11 5.531 1.199 -0.404 1.00 0.96 C ATOM 163 C LYS A 11 6.372 1.829 0.714 1.00 0.86 C ATOM 164 O LYS A 11 7.566 1.999 0.575 1.00 1.10 O ATOM 165 CB LYS A 11 4.757 2.277 -1.170 1.00 1.17 C ATOM 166 CG LYS A 11 5.676 2.940 -2.201 1.00 1.81 C ATOM 167 CD LYS A 11 4.907 4.039 -2.940 1.00 2.54 C ATOM 168 CE LYS A 11 5.313 4.049 -4.418 1.00 3.26 C ATOM 169 NZ LYS A 11 4.242 4.821 -5.115 1.00 4.07 N ATOM 0 H LYS A 11 3.536 0.690 0.165 1.00 0.73 H new ATOM 0 HA LYS A 11 6.218 0.657 -1.053 1.00 0.96 H new ATOM 0 HB2 LYS A 11 3.895 1.834 -1.669 1.00 1.17 H new ATOM 0 HB3 LYS A 11 4.374 3.025 -0.476 1.00 1.17 H new ATOM 0 HG2 LYS A 11 6.550 3.363 -1.706 1.00 1.81 H new ATOM 0 HG3 LYS A 11 6.040 2.197 -2.910 1.00 1.81 H new ATOM 0 HD2 LYS A 11 3.834 3.870 -2.849 1.00 2.54 H new ATOM 0 HD3 LYS A 11 5.116 5.009 -2.489 1.00 2.54 H new ATOM 0 HE2 LYS A 11 6.288 4.517 -4.555 1.00 3.26 H new ATOM 0 HE3 LYS A 11 5.388 3.036 -4.812 1.00 3.26 H new ATOM 0 HZ1 LYS A 11 4.454 4.869 -6.132 1.00 4.07 H new ATOM 0 HZ2 LYS A 11 3.326 4.349 -4.974 1.00 4.07 H new ATOM 0 HZ3 LYS A 11 4.198 5.784 -4.725 1.00 4.07 H new ATOM 183 N LEU A 12 5.757 2.166 1.823 1.00 0.72 N ATOM 184 CA LEU A 12 6.521 2.777 2.957 1.00 0.96 C ATOM 185 C LEU A 12 7.458 1.741 3.601 1.00 0.81 C ATOM 186 O LEU A 12 8.461 2.090 4.195 1.00 1.00 O ATOM 187 CB LEU A 12 5.454 3.230 3.959 1.00 1.19 C ATOM 188 CG LEU A 12 6.012 4.361 4.828 1.00 1.69 C ATOM 189 CD1 LEU A 12 5.977 5.676 4.046 1.00 2.00 C ATOM 190 CD2 LEU A 12 5.158 4.498 6.091 1.00 2.30 C ATOM 0 H LEU A 12 4.758 2.044 1.992 1.00 0.72 H new ATOM 0 HA LEU A 12 7.149 3.604 2.625 1.00 0.96 H new ATOM 0 HB2 LEU A 12 4.564 3.570 3.429 1.00 1.19 H new ATOM 0 HB3 LEU A 12 5.151 2.392 4.586 1.00 1.19 H new ATOM 0 HG LEU A 12 7.041 4.132 5.104 1.00 1.69 H new ATOM 0 HD11 LEU A 12 6.375 6.479 4.667 1.00 2.00 H new ATOM 0 HD12 LEU A 12 6.583 5.580 3.145 1.00 2.00 H new ATOM 0 HD13 LEU A 12 4.949 5.907 3.769 1.00 2.00 H new ATOM 0 HD21 LEU A 12 5.553 5.302 6.712 1.00 2.30 H new ATOM 0 HD22 LEU A 12 4.129 4.727 5.812 1.00 2.30 H new ATOM 0 HD23 LEU A 12 5.183 3.563 6.650 1.00 2.30 H new ATOM 202 N ALA A 13 7.138 0.473 3.490 1.00 0.62 N ATOM 203 CA ALA A 13 8.010 -0.582 4.094 1.00 0.75 C ATOM 204 C ALA A 13 9.161 -0.937 3.141 1.00 0.68 C ATOM 205 O ALA A 13 10.256 -1.243 3.572 1.00 0.81 O ATOM 206 CB ALA A 13 7.091 -1.789 4.301 1.00 0.99 C ATOM 0 H ALA A 13 6.310 0.124 3.007 1.00 0.62 H new ATOM 0 HA ALA A 13 8.465 -0.252 5.028 1.00 0.75 H new ATOM 0 HB1 ALA A 13 7.659 -2.608 4.742 1.00 0.99 H new ATOM 0 HB2 ALA A 13 6.274 -1.514 4.968 1.00 0.99 H new ATOM 0 HB3 ALA A 13 6.685 -2.106 3.340 1.00 0.99 H new ATOM 212 N GLU A 14 8.919 -0.898 1.853 1.00 0.74 N ATOM 213 CA GLU A 14 9.998 -1.235 0.872 1.00 1.01 C ATOM 214 C GLU A 14 10.766 0.031 0.468 1.00 1.01 C ATOM 215 O GLU A 14 11.982 0.073 0.521 1.00 1.30 O ATOM 216 CB GLU A 14 9.270 -1.827 -0.341 1.00 1.56 C ATOM 217 CG GLU A 14 8.518 -3.096 0.074 1.00 2.35 C ATOM 218 CD GLU A 14 8.006 -3.829 -1.171 1.00 3.12 C ATOM 219 OE1 GLU A 14 7.198 -3.257 -1.887 1.00 3.67 O ATOM 220 OE2 GLU A 14 8.424 -4.954 -1.384 1.00 3.61 O ATOM 0 H GLU A 14 8.021 -0.647 1.439 1.00 0.74 H new ATOM 0 HA GLU A 14 10.726 -1.930 1.290 1.00 1.01 H new ATOM 0 HB2 GLU A 14 8.572 -1.097 -0.750 1.00 1.56 H new ATOM 0 HB3 GLU A 14 9.986 -2.059 -1.129 1.00 1.56 H new ATOM 0 HG2 GLU A 14 9.177 -3.749 0.646 1.00 2.35 H new ATOM 0 HG3 GLU A 14 7.682 -2.838 0.724 1.00 2.35 H new ATOM 227 N SER A 15 10.061 1.056 0.061 1.00 1.29 N ATOM 228 CA SER A 15 10.735 2.325 -0.358 1.00 2.09 C ATOM 229 C SER A 15 10.942 3.249 0.850 1.00 2.87 C ATOM 230 O SER A 15 12.031 3.781 0.981 1.00 3.44 O ATOM 231 CB SER A 15 9.784 2.971 -1.372 1.00 2.72 C ATOM 232 OG SER A 15 9.163 1.959 -2.161 1.00 3.45 O ATOM 233 OXT SER A 15 10.008 3.411 1.622 1.00 3.48 O ATOM 0 H SER A 15 9.043 1.070 0.000 1.00 1.29 H new ATOM 0 HA SER A 15 11.721 2.140 -0.785 1.00 2.09 H new ATOM 0 HB2 SER A 15 9.026 3.557 -0.852 1.00 2.72 H new ATOM 0 HB3 SER A 15 10.334 3.659 -2.014 1.00 2.72 H new ATOM 0 HG SER A 15 8.555 2.375 -2.807 1.00 3.45 H new TER 239 SER A 15 END