USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 160 hydrogens (5 hets) HEADER UNKNOWN FUNCTION 17-JAN-06 2FQ5 TITLE NMR STRUCTURE OF 2F ASSOCIATED WITH LIPID DISC COMPND MOL_ID: 1; COMPND 2 MOLECULE: PEPTIDE 2F; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PEPTIDE IS SYNTHETIC. KEYWDS AMPHIPATHIC HELIX, CLASS A HELIX, UNKNOWN FUNCTION EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR V.K.MISHRA,G.M.ANANTHARAMAIAH,N.R.KRISHNA REVDAT 3 24-FEB-09 2FQ5 1 VERSN REVDAT 2 21-MAR-06 2FQ5 1 JRNL REVDAT 1 24-JAN-06 2FQ5 0 JRNL AUTH V.K.MISHRA,G.M.ANANTHARAMAIAH,J.P.SEGREST, JRNL AUTH 2 M.N.PALGUNACHARI,M.CHADDHA,S.W.SHAM,N.R.KRISHNA JRNL TITL ASSOCIATION OF A MODEL CLASS A (APOLIPOPROTEIN) JRNL TITL 2 AMPHIPATHIC {ALPHA} HELICAL PEPTIDE WITH LIPID: JRNL TITL 3 HIGH RESOLUTION NMR STUDIES OF PEPTIDE-LIPID JRNL TITL 4 DISCOIDAL COMPLEXES JRNL REF J.BIOL.CHEM. V. 281 6511 2006 JRNL REFN ISSN 0021-9258 JRNL PMID 16407255 JRNL DOI 10.1074/JBC.M511475200 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: NULL REMARK 4 REMARK 4 2FQ5 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-JAN-06. REMARK 100 THE RCSB ID CODE IS RCSB036176. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 310 REMARK 210 PH : 5.5 REMARK 210 IONIC STRENGTH : 5MM REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 3MM PEPTIDE, 5MM PHOSPHATE REMARK 210 BUFFER, PH 5.5, 90% H2O, 10% REMARK 210 D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, 2D TOCSY, DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR 3.851 REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST REMARK 210 RESTRAINT VIOLATIONS 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 TECHNIQUES. REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 ALA A 18 -72.38 -39.85 REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACE A 1 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 A 20 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 2FQ8 RELATED DB: PDB REMARK 900 LOWEST ENERGY 63 STRUCTURES OF THE PEPTIDE 2F ASSOCIATED REMARK 900 WITH LIPID DISC DBREF 2FQ5 A 1 20 PDB 2FQ5 2FQ5 1 20 SEQRES 1 A 20 ACE ASP TRP LEU LYS ALA PHE TYR ASP LYS VAL ALA GLU SEQRES 2 A 20 LYS LEU LYS GLU ALA PHE NH2 HET ACE A 1 6 HET NH2 A 20 3 HETNAM ACE ACETYL GROUP HETNAM NH2 AMINO GROUP FORMUL 1 ACE C2 H4 O FORMUL 1 NH2 H2 N HELIX 1 1 ASP A 2 PHE A 19 1 18 LINK C ACE A 1 N ASP A 2 1555 1555 1.30 LINK C PHE A 19 N NH2 A 20 1555 1555 1.31 SITE *** AC1 2 TRP A 3 LEU A 4 SITE *** AC2 2 LYS A 16 PHE A 19 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -13.049 -1.638 -0.076 1.00 0.62 C HETATM 2 O ACE A 1 -11.997 -1.749 -0.679 1.00 0.57 O HETATM 3 CH3 ACE A 1 -14.002 -2.825 0.082 1.00 0.76 C HETATM 0 H1 ACE A 1 -14.144 -3.039 1.141 1.00 0.76 H new HETATM 0 H2 ACE A 1 -14.963 -2.583 -0.371 1.00 0.76 H new HETATM 0 H3 ACE A 1 -13.578 -3.700 -0.411 1.00 0.76 H new ATOM 7 N ASP A 2 -13.404 -0.503 0.460 1.00 0.61 N ATOM 8 CA ASP A 2 -12.513 0.680 0.335 1.00 0.54 C ATOM 9 C ASP A 2 -11.265 0.471 1.171 1.00 0.43 C ATOM 10 O ASP A 2 -10.207 0.982 0.863 1.00 0.37 O ATOM 11 CB ASP A 2 -13.330 1.866 0.849 1.00 0.68 C ATOM 12 CG ASP A 2 -12.437 3.106 0.925 1.00 1.12 C ATOM 13 OD1 ASP A 2 -11.824 3.308 1.959 1.00 1.79 O ATOM 14 OD2 ASP A 2 -12.383 3.833 -0.054 1.00 1.88 O ATOM 0 H ASP A 2 -14.269 -0.346 0.977 1.00 0.61 H new ATOM 0 HA ASP A 2 -12.185 0.847 -0.691 1.00 0.54 H new ATOM 0 HB2 ASP A 2 -14.175 2.053 0.187 1.00 0.68 H new ATOM 0 HB3 ASP A 2 -13.740 1.639 1.833 1.00 0.68 H new ATOM 19 N TRP A 3 -11.360 -0.308 2.203 1.00 0.46 N ATOM 20 CA TRP A 3 -10.154 -0.571 3.010 1.00 0.44 C ATOM 21 C TRP A 3 -9.118 -1.223 2.079 1.00 0.31 C ATOM 22 O TRP A 3 -7.934 -1.155 2.300 1.00 0.30 O ATOM 23 CB TRP A 3 -10.583 -1.590 4.074 1.00 0.58 C ATOM 24 CG TRP A 3 -10.165 -2.901 3.534 1.00 0.56 C ATOM 25 CD1 TRP A 3 -10.868 -3.613 2.651 1.00 0.56 C ATOM 26 CD2 TRP A 3 -8.887 -3.566 3.692 1.00 0.58 C ATOM 27 NE1 TRP A 3 -10.127 -4.717 2.284 1.00 0.60 N ATOM 28 CE2 TRP A 3 -8.891 -4.728 2.907 1.00 0.61 C ATOM 29 CE3 TRP A 3 -7.749 -3.285 4.456 1.00 0.64 C ATOM 30 CZ2 TRP A 3 -7.789 -5.577 2.865 1.00 0.69 C ATOM 31 CZ3 TRP A 3 -6.637 -4.138 4.425 1.00 0.71 C ATOM 32 CH2 TRP A 3 -6.656 -5.283 3.625 1.00 0.73 C ATOM 0 H TRP A 3 -12.213 -0.769 2.519 1.00 0.46 H new ATOM 0 HA TRP A 3 -9.736 0.327 3.464 1.00 0.44 H new ATOM 0 HB2 TRP A 3 -10.105 -1.386 5.032 1.00 0.58 H new ATOM 0 HB3 TRP A 3 -11.659 -1.557 4.242 1.00 0.58 H new ATOM 0 HD1 TRP A 3 -11.853 -3.366 2.285 1.00 0.56 H new ATOM 0 HE1 TRP A 3 -10.449 -5.435 1.635 1.00 0.60 H new ATOM 0 HE3 TRP A 3 -7.727 -2.401 5.076 1.00 0.64 H new ATOM 0 HZ2 TRP A 3 -7.811 -6.461 2.246 1.00 0.69 H new ATOM 0 HZ3 TRP A 3 -5.765 -3.910 5.020 1.00 0.71 H new ATOM 0 HH2 TRP A 3 -5.798 -5.938 3.595 1.00 0.73 H new ATOM 43 N LEU A 4 -9.593 -1.914 1.067 1.00 0.30 N ATOM 44 CA LEU A 4 -8.669 -2.617 0.142 1.00 0.29 C ATOM 45 C LEU A 4 -7.988 -1.589 -0.719 1.00 0.22 C ATOM 46 O LEU A 4 -6.776 -1.529 -0.783 1.00 0.22 O ATOM 47 CB LEU A 4 -9.529 -3.561 -0.681 1.00 0.44 C ATOM 48 CG LEU A 4 -9.083 -4.991 -0.386 1.00 0.57 C ATOM 49 CD1 LEU A 4 -10.260 -5.949 -0.583 1.00 0.74 C ATOM 50 CD2 LEU A 4 -7.949 -5.376 -1.339 1.00 0.66 C ATOM 0 H LEU A 4 -10.584 -2.016 0.849 1.00 0.30 H new ATOM 0 HA LEU A 4 -7.894 -3.182 0.660 1.00 0.29 H new ATOM 0 HB2 LEU A 4 -10.582 -3.432 -0.431 1.00 0.44 H new ATOM 0 HB3 LEU A 4 -9.425 -3.342 -1.744 1.00 0.44 H new ATOM 0 HG LEU A 4 -8.734 -5.055 0.644 1.00 0.57 H new ATOM 0 HD11 LEU A 4 -9.938 -6.969 -0.372 1.00 0.74 H new ATOM 0 HD12 LEU A 4 -11.069 -5.676 0.095 1.00 0.74 H new ATOM 0 HD13 LEU A 4 -10.612 -5.886 -1.613 1.00 0.74 H new ATOM 0 HD21 LEU A 4 -7.629 -6.397 -1.130 1.00 0.66 H new ATOM 0 HD22 LEU A 4 -8.301 -5.309 -2.369 1.00 0.66 H new ATOM 0 HD23 LEU A 4 -7.109 -4.696 -1.198 1.00 0.66 H new ATOM 62 N LYS A 5 -8.746 -0.711 -1.319 1.00 0.28 N ATOM 63 CA LYS A 5 -8.088 0.374 -2.084 1.00 0.37 C ATOM 64 C LYS A 5 -7.079 0.977 -1.111 1.00 0.30 C ATOM 65 O LYS A 5 -6.039 1.489 -1.476 1.00 0.38 O ATOM 66 CB LYS A 5 -9.195 1.371 -2.432 1.00 0.49 C ATOM 67 CG LYS A 5 -8.569 2.685 -2.902 1.00 1.32 C ATOM 68 CD LYS A 5 -9.635 3.543 -3.588 1.00 1.86 C ATOM 69 CE LYS A 5 -9.281 3.712 -5.067 1.00 2.47 C ATOM 70 NZ LYS A 5 -9.560 5.144 -5.368 1.00 3.18 N ATOM 0 H LYS A 5 -9.766 -0.700 -1.312 1.00 0.28 H new ATOM 0 HA LYS A 5 -7.587 0.063 -3.001 1.00 0.37 H new ATOM 0 HB2 LYS A 5 -9.836 0.961 -3.213 1.00 0.49 H new ATOM 0 HB3 LYS A 5 -9.827 1.548 -1.561 1.00 0.49 H new ATOM 0 HG2 LYS A 5 -8.146 3.222 -2.053 1.00 1.32 H new ATOM 0 HG3 LYS A 5 -7.750 2.483 -3.592 1.00 1.32 H new ATOM 0 HD2 LYS A 5 -10.614 3.074 -3.489 1.00 1.86 H new ATOM 0 HD3 LYS A 5 -9.699 4.518 -3.105 1.00 1.86 H new ATOM 0 HE2 LYS A 5 -8.236 3.466 -5.253 1.00 2.47 H new ATOM 0 HE3 LYS A 5 -9.881 3.053 -5.694 1.00 2.47 H new ATOM 0 HZ1 LYS A 5 -9.341 5.338 -6.366 1.00 3.18 H new ATOM 0 HZ2 LYS A 5 -10.564 5.347 -5.188 1.00 3.18 H new ATOM 0 HZ3 LYS A 5 -8.970 5.748 -4.761 1.00 3.18 H new ATOM 84 N ALA A 6 -7.405 0.854 0.156 1.00 0.23 N ATOM 85 CA ALA A 6 -6.521 1.337 1.237 1.00 0.30 C ATOM 86 C ALA A 6 -5.279 0.430 1.365 1.00 0.28 C ATOM 87 O ALA A 6 -4.172 0.919 1.478 1.00 0.36 O ATOM 88 CB ALA A 6 -7.389 1.258 2.489 1.00 0.37 C ATOM 0 H ALA A 6 -8.272 0.426 0.481 1.00 0.23 H new ATOM 0 HA ALA A 6 -6.143 2.344 1.058 1.00 0.30 H new ATOM 0 HB1 ALA A 6 -6.816 1.599 3.351 1.00 0.37 H new ATOM 0 HB2 ALA A 6 -8.267 1.892 2.364 1.00 0.37 H new ATOM 0 HB3 ALA A 6 -7.705 0.227 2.648 1.00 0.37 H new ATOM 94 N PHE A 7 -5.429 -0.887 1.346 1.00 0.27 N ATOM 95 CA PHE A 7 -4.228 -1.757 1.465 1.00 0.37 C ATOM 96 C PHE A 7 -3.385 -1.662 0.195 1.00 0.37 C ATOM 97 O PHE A 7 -2.199 -1.921 0.207 1.00 0.46 O ATOM 98 CB PHE A 7 -4.774 -3.173 1.646 1.00 0.44 C ATOM 99 CG PHE A 7 -3.623 -4.136 1.810 1.00 0.76 C ATOM 100 CD1 PHE A 7 -2.743 -3.998 2.890 1.00 1.10 C ATOM 101 CD2 PHE A 7 -3.436 -5.168 0.882 1.00 1.18 C ATOM 102 CE1 PHE A 7 -1.675 -4.890 3.042 1.00 1.47 C ATOM 103 CE2 PHE A 7 -2.368 -6.061 1.034 1.00 1.55 C ATOM 104 CZ PHE A 7 -1.488 -5.922 2.114 1.00 1.60 C ATOM 0 H PHE A 7 -6.319 -1.376 1.254 1.00 0.27 H new ATOM 0 HA PHE A 7 -3.586 -1.464 2.296 1.00 0.37 H new ATOM 0 HB2 PHE A 7 -5.425 -3.215 2.519 1.00 0.44 H new ATOM 0 HB3 PHE A 7 -5.378 -3.455 0.784 1.00 0.44 H new ATOM 0 HD1 PHE A 7 -2.888 -3.203 3.606 1.00 1.10 H new ATOM 0 HD2 PHE A 7 -4.115 -5.275 0.049 1.00 1.18 H new ATOM 0 HE1 PHE A 7 -0.996 -4.782 3.875 1.00 1.47 H new ATOM 0 HE2 PHE A 7 -2.223 -6.857 0.318 1.00 1.55 H new ATOM 0 HZ PHE A 7 -0.665 -6.611 2.231 1.00 1.60 H new ATOM 114 N TYR A 8 -3.985 -1.289 -0.901 1.00 0.38 N ATOM 115 CA TYR A 8 -3.214 -1.173 -2.167 1.00 0.45 C ATOM 116 C TYR A 8 -2.210 -0.023 -2.059 1.00 0.41 C ATOM 117 O TYR A 8 -1.012 -0.221 -2.114 1.00 0.40 O ATOM 118 CB TYR A 8 -4.257 -0.879 -3.241 1.00 0.51 C ATOM 119 CG TYR A 8 -3.788 -1.433 -4.565 1.00 0.75 C ATOM 120 CD1 TYR A 8 -2.949 -0.670 -5.386 1.00 1.28 C ATOM 121 CD2 TYR A 8 -4.192 -2.711 -4.971 1.00 1.04 C ATOM 122 CE1 TYR A 8 -2.515 -1.185 -6.614 1.00 1.57 C ATOM 123 CE2 TYR A 8 -3.758 -3.225 -6.199 1.00 1.32 C ATOM 124 CZ TYR A 8 -2.919 -2.462 -7.020 1.00 1.43 C ATOM 125 OH TYR A 8 -2.491 -2.969 -8.230 1.00 1.79 O ATOM 0 H TYR A 8 -4.976 -1.060 -0.973 1.00 0.38 H new ATOM 0 HA TYR A 8 -2.645 -2.075 -2.394 1.00 0.45 H new ATOM 0 HB2 TYR A 8 -5.213 -1.325 -2.966 1.00 0.51 H new ATOM 0 HB3 TYR A 8 -4.418 0.196 -3.321 1.00 0.51 H new ATOM 0 HD1 TYR A 8 -2.637 0.315 -5.073 1.00 1.28 H new ATOM 0 HD2 TYR A 8 -4.838 -3.300 -4.337 1.00 1.04 H new ATOM 0 HE1 TYR A 8 -1.868 -0.596 -7.248 1.00 1.57 H new ATOM 0 HE2 TYR A 8 -4.070 -4.210 -6.513 1.00 1.32 H new ATOM 0 HH TYR A 8 -2.862 -3.867 -8.358 1.00 1.79 H new ATOM 135 N ASP A 9 -2.689 1.179 -1.899 1.00 0.50 N ATOM 136 CA ASP A 9 -1.759 2.334 -1.783 1.00 0.51 C ATOM 137 C ASP A 9 -0.840 2.144 -0.577 1.00 0.46 C ATOM 138 O ASP A 9 0.298 2.571 -0.578 1.00 0.43 O ATOM 139 CB ASP A 9 -2.660 3.555 -1.591 1.00 0.57 C ATOM 140 CG ASP A 9 -1.799 4.782 -1.287 1.00 1.21 C ATOM 141 OD1 ASP A 9 -1.350 4.902 -0.159 1.00 1.98 O ATOM 142 OD2 ASP A 9 -1.603 5.582 -2.187 1.00 1.84 O ATOM 0 H ASP A 9 -3.681 1.410 -1.844 1.00 0.50 H new ATOM 0 HA ASP A 9 -1.118 2.441 -2.658 1.00 0.51 H new ATOM 0 HB2 ASP A 9 -3.253 3.727 -2.489 1.00 0.57 H new ATOM 0 HB3 ASP A 9 -3.361 3.378 -0.775 1.00 0.57 H new ATOM 147 N LYS A 10 -1.320 1.498 0.449 1.00 0.52 N ATOM 148 CA LYS A 10 -0.470 1.273 1.645 1.00 0.52 C ATOM 149 C LYS A 10 0.637 0.276 1.305 1.00 0.50 C ATOM 150 O LYS A 10 1.714 0.307 1.869 1.00 0.49 O ATOM 151 CB LYS A 10 -1.412 0.692 2.701 1.00 0.60 C ATOM 152 CG LYS A 10 -0.597 0.215 3.905 1.00 1.11 C ATOM 153 CD LYS A 10 -1.339 0.566 5.196 1.00 1.59 C ATOM 154 CE LYS A 10 -0.344 1.095 6.230 1.00 2.27 C ATOM 155 NZ LYS A 10 -1.128 1.217 7.491 1.00 2.95 N ATOM 0 H LYS A 10 -2.264 1.117 0.508 1.00 0.52 H new ATOM 0 HA LYS A 10 0.011 2.186 1.995 1.00 0.52 H new ATOM 0 HB2 LYS A 10 -2.135 1.446 3.013 1.00 0.60 H new ATOM 0 HB3 LYS A 10 -1.979 -0.138 2.280 1.00 0.60 H new ATOM 0 HG2 LYS A 10 -0.438 -0.862 3.846 1.00 1.11 H new ATOM 0 HG3 LYS A 10 0.387 0.684 3.900 1.00 1.11 H new ATOM 0 HD2 LYS A 10 -2.104 1.316 4.996 1.00 1.59 H new ATOM 0 HD3 LYS A 10 -1.850 -0.315 5.585 1.00 1.59 H new ATOM 0 HE2 LYS A 10 0.498 0.413 6.353 1.00 2.27 H new ATOM 0 HE3 LYS A 10 0.067 2.058 5.926 1.00 2.27 H new ATOM 0 HZ1 LYS A 10 -0.513 1.575 8.249 1.00 2.95 H new ATOM 0 HZ2 LYS A 10 -1.918 1.877 7.346 1.00 2.95 H new ATOM 0 HZ3 LYS A 10 -1.501 0.284 7.759 1.00 2.95 H new ATOM 169 N VAL A 11 0.380 -0.607 0.378 1.00 0.53 N ATOM 170 CA VAL A 11 1.417 -1.602 -0.002 1.00 0.55 C ATOM 171 C VAL A 11 2.464 -0.940 -0.899 1.00 0.48 C ATOM 172 O VAL A 11 3.642 -1.218 -0.805 1.00 0.46 O ATOM 173 CB VAL A 11 0.660 -2.728 -0.726 1.00 0.66 C ATOM 174 CG1 VAL A 11 0.711 -2.545 -2.248 1.00 1.40 C ATOM 175 CG2 VAL A 11 1.293 -4.072 -0.361 1.00 1.14 C ATOM 0 H VAL A 11 -0.501 -0.680 -0.130 1.00 0.53 H new ATOM 0 HA VAL A 11 1.958 -1.998 0.857 1.00 0.55 H new ATOM 0 HB VAL A 11 -0.383 -2.698 -0.412 1.00 0.66 H new ATOM 0 HG11 VAL A 11 0.167 -3.357 -2.731 1.00 1.40 H new ATOM 0 HG12 VAL A 11 0.254 -1.592 -2.515 1.00 1.40 H new ATOM 0 HG13 VAL A 11 1.749 -2.555 -2.581 1.00 1.40 H new ATOM 0 HG21 VAL A 11 0.761 -4.875 -0.871 1.00 1.14 H new ATOM 0 HG22 VAL A 11 2.339 -4.077 -0.668 1.00 1.14 H new ATOM 0 HG23 VAL A 11 1.231 -4.223 0.717 1.00 1.14 H new ATOM 185 N ALA A 12 2.042 -0.058 -1.761 1.00 0.50 N ATOM 186 CA ALA A 12 3.012 0.629 -2.651 1.00 0.49 C ATOM 187 C ALA A 12 3.829 1.639 -1.843 1.00 0.38 C ATOM 188 O ALA A 12 4.931 2.002 -2.209 1.00 0.36 O ATOM 189 CB ALA A 12 2.159 1.339 -3.692 1.00 0.61 C ATOM 0 H ALA A 12 1.067 0.215 -1.886 1.00 0.50 H new ATOM 0 HA ALA A 12 3.719 -0.061 -3.112 1.00 0.49 H new ATOM 0 HB1 ALA A 12 2.805 1.872 -4.390 1.00 0.61 H new ATOM 0 HB2 ALA A 12 1.564 0.606 -4.236 1.00 0.61 H new ATOM 0 HB3 ALA A 12 1.496 2.049 -3.197 1.00 0.61 H new ATOM 195 N GLU A 13 3.295 2.089 -0.740 1.00 0.37 N ATOM 196 CA GLU A 13 4.030 3.069 0.099 1.00 0.34 C ATOM 197 C GLU A 13 5.143 2.360 0.867 1.00 0.28 C ATOM 198 O GLU A 13 6.267 2.818 0.917 1.00 0.30 O ATOM 199 CB GLU A 13 2.982 3.631 1.062 1.00 0.42 C ATOM 200 CG GLU A 13 3.681 4.330 2.230 1.00 0.95 C ATOM 201 CD GLU A 13 2.677 5.218 2.968 1.00 1.45 C ATOM 202 OE1 GLU A 13 2.012 6.000 2.309 1.00 2.01 O ATOM 203 OE2 GLU A 13 2.591 5.101 4.179 1.00 2.18 O ATOM 0 H GLU A 13 2.378 1.817 -0.385 1.00 0.37 H new ATOM 0 HA GLU A 13 4.499 3.856 -0.491 1.00 0.34 H new ATOM 0 HB2 GLU A 13 2.333 4.334 0.540 1.00 0.42 H new ATOM 0 HB3 GLU A 13 2.347 2.827 1.434 1.00 0.42 H new ATOM 0 HG2 GLU A 13 4.099 3.590 2.913 1.00 0.95 H new ATOM 0 HG3 GLU A 13 4.513 4.931 1.863 1.00 0.95 H new ATOM 210 N LYS A 14 4.838 1.241 1.463 1.00 0.34 N ATOM 211 CA LYS A 14 5.880 0.501 2.223 1.00 0.39 C ATOM 212 C LYS A 14 6.939 -0.036 1.263 1.00 0.30 C ATOM 213 O LYS A 14 8.120 0.008 1.539 1.00 0.32 O ATOM 214 CB LYS A 14 5.138 -0.646 2.913 1.00 0.56 C ATOM 215 CG LYS A 14 6.142 -1.708 3.365 1.00 1.19 C ATOM 216 CD LYS A 14 5.421 -2.772 4.196 1.00 1.68 C ATOM 217 CE LYS A 14 6.225 -3.059 5.466 1.00 2.44 C ATOM 218 NZ LYS A 14 6.263 -4.545 5.568 1.00 3.24 N ATOM 0 H LYS A 14 3.914 0.809 1.456 1.00 0.34 H new ATOM 0 HA LYS A 14 6.396 1.134 2.945 1.00 0.39 H new ATOM 0 HB2 LYS A 14 4.582 -0.269 3.771 1.00 0.56 H new ATOM 0 HB3 LYS A 14 4.411 -1.085 2.230 1.00 0.56 H new ATOM 0 HG2 LYS A 14 6.616 -2.168 2.498 1.00 1.19 H new ATOM 0 HG3 LYS A 14 6.935 -1.247 3.954 1.00 1.19 H new ATOM 0 HD2 LYS A 14 4.420 -2.429 4.456 1.00 1.68 H new ATOM 0 HD3 LYS A 14 5.303 -3.686 3.613 1.00 1.68 H new ATOM 0 HE2 LYS A 14 7.230 -2.642 5.400 1.00 2.44 H new ATOM 0 HE3 LYS A 14 5.752 -2.615 6.342 1.00 2.44 H new ATOM 0 HZ1 LYS A 14 6.798 -4.821 6.416 1.00 3.24 H new ATOM 0 HZ2 LYS A 14 5.293 -4.913 5.636 1.00 3.24 H new ATOM 0 HZ3 LYS A 14 6.725 -4.939 4.724 1.00 3.24 H new ATOM 232 N LEU A 15 6.528 -0.533 0.133 1.00 0.34 N ATOM 233 CA LEU A 15 7.511 -1.057 -0.845 1.00 0.35 C ATOM 234 C LEU A 15 8.269 0.111 -1.480 1.00 0.25 C ATOM 235 O LEU A 15 9.391 -0.032 -1.937 1.00 0.30 O ATOM 236 CB LEU A 15 6.676 -1.796 -1.887 1.00 0.52 C ATOM 237 CG LEU A 15 6.412 -3.225 -1.409 1.00 0.90 C ATOM 238 CD1 LEU A 15 5.202 -3.237 -0.474 1.00 1.72 C ATOM 239 CD2 LEU A 15 6.130 -4.122 -2.617 1.00 1.74 C ATOM 0 H LEU A 15 5.551 -0.598 -0.154 1.00 0.34 H new ATOM 0 HA LEU A 15 8.253 -1.713 -0.390 1.00 0.35 H new ATOM 0 HB2 LEU A 15 5.732 -1.275 -2.048 1.00 0.52 H new ATOM 0 HB3 LEU A 15 7.199 -1.812 -2.843 1.00 0.52 H new ATOM 0 HG LEU A 15 7.287 -3.596 -0.875 1.00 0.90 H new ATOM 0 HD11 LEU A 15 5.015 -4.256 -0.134 1.00 1.72 H new ATOM 0 HD12 LEU A 15 5.401 -2.598 0.386 1.00 1.72 H new ATOM 0 HD13 LEU A 15 4.327 -2.866 -1.007 1.00 1.72 H new ATOM 0 HD21 LEU A 15 5.942 -5.141 -2.278 1.00 1.74 H new ATOM 0 HD22 LEU A 15 5.255 -3.750 -3.150 1.00 1.74 H new ATOM 0 HD23 LEU A 15 6.992 -4.115 -3.284 1.00 1.74 H new ATOM 251 N LYS A 16 7.666 1.274 -1.489 1.00 0.24 N ATOM 252 CA LYS A 16 8.341 2.462 -2.073 1.00 0.34 C ATOM 253 C LYS A 16 9.523 2.836 -1.191 1.00 0.37 C ATOM 254 O LYS A 16 10.628 3.033 -1.657 1.00 0.50 O ATOM 255 CB LYS A 16 7.281 3.565 -2.066 1.00 0.44 C ATOM 256 CG LYS A 16 7.957 4.931 -2.213 1.00 0.88 C ATOM 257 CD LYS A 16 6.922 6.038 -2.002 1.00 1.41 C ATOM 258 CE LYS A 16 6.769 6.848 -3.291 1.00 2.13 C ATOM 259 NZ LYS A 16 6.733 8.270 -2.849 1.00 2.80 N ATOM 0 H LYS A 16 6.733 1.447 -1.115 1.00 0.24 H new ATOM 0 HA LYS A 16 8.722 2.290 -3.079 1.00 0.34 H new ATOM 0 HB2 LYS A 16 6.574 3.409 -2.881 1.00 0.44 H new ATOM 0 HB3 LYS A 16 6.711 3.529 -1.138 1.00 0.44 H new ATOM 0 HG2 LYS A 16 8.764 5.029 -1.487 1.00 0.88 H new ATOM 0 HG3 LYS A 16 8.406 5.022 -3.202 1.00 0.88 H new ATOM 0 HD2 LYS A 16 5.963 5.604 -1.717 1.00 1.41 H new ATOM 0 HD3 LYS A 16 7.233 6.690 -1.185 1.00 1.41 H new ATOM 0 HE2 LYS A 16 7.601 6.667 -3.972 1.00 2.13 H new ATOM 0 HE3 LYS A 16 5.857 6.576 -3.822 1.00 2.13 H new ATOM 0 HZ1 LYS A 16 6.629 8.889 -3.678 1.00 2.80 H new ATOM 0 HZ2 LYS A 16 5.927 8.414 -2.207 1.00 2.80 H new ATOM 0 HZ3 LYS A 16 7.617 8.502 -2.352 1.00 2.80 H new ATOM 273 N GLU A 17 9.300 2.907 0.089 1.00 0.37 N ATOM 274 CA GLU A 17 10.413 3.236 1.014 1.00 0.53 C ATOM 275 C GLU A 17 11.434 2.103 0.956 1.00 0.51 C ATOM 276 O GLU A 17 12.605 2.313 0.710 1.00 0.64 O ATOM 277 CB GLU A 17 9.774 3.322 2.401 1.00 0.64 C ATOM 278 CG GLU A 17 10.871 3.351 3.468 1.00 1.37 C ATOM 279 CD GLU A 17 10.286 3.855 4.788 1.00 2.09 C ATOM 280 OE1 GLU A 17 9.499 3.133 5.379 1.00 2.66 O ATOM 281 OE2 GLU A 17 10.635 4.954 5.187 1.00 2.76 O ATOM 0 H GLU A 17 8.395 2.751 0.534 1.00 0.37 H new ATOM 0 HA GLU A 17 10.924 4.166 0.763 1.00 0.53 H new ATOM 0 HB2 GLU A 17 9.157 4.218 2.474 1.00 0.64 H new ATOM 0 HB3 GLU A 17 9.116 2.468 2.564 1.00 0.64 H new ATOM 0 HG2 GLU A 17 11.290 2.354 3.601 1.00 1.37 H new ATOM 0 HG3 GLU A 17 11.687 3.999 3.148 1.00 1.37 H new ATOM 288 N ALA A 18 10.980 0.897 1.166 1.00 0.44 N ATOM 289 CA ALA A 18 11.900 -0.277 1.108 1.00 0.51 C ATOM 290 C ALA A 18 12.900 -0.116 -0.044 1.00 0.57 C ATOM 291 O ALA A 18 14.069 0.136 0.174 1.00 0.74 O ATOM 292 CB ALA A 18 10.987 -1.478 0.857 1.00 0.51 C ATOM 0 H ALA A 18 10.007 0.673 1.376 1.00 0.44 H new ATOM 0 HA ALA A 18 12.485 -0.388 2.021 1.00 0.51 H new ATOM 0 HB1 ALA A 18 11.587 -2.386 0.801 1.00 0.51 H new ATOM 0 HB2 ALA A 18 10.270 -1.567 1.673 1.00 0.51 H new ATOM 0 HB3 ALA A 18 10.452 -1.338 -0.082 1.00 0.51 H new ATOM 298 N PHE A 19 12.459 -0.258 -1.270 1.00 0.53 N ATOM 299 CA PHE A 19 13.397 -0.111 -2.412 1.00 0.69 C ATOM 300 C PHE A 19 13.066 1.150 -3.214 1.00 1.14 C ATOM 301 O PHE A 19 13.109 1.146 -4.428 1.00 1.83 O ATOM 302 CB PHE A 19 13.191 -1.363 -3.264 1.00 1.25 C ATOM 303 CG PHE A 19 11.732 -1.492 -3.621 1.00 0.98 C ATOM 304 CD1 PHE A 19 11.232 -0.855 -4.762 1.00 1.03 C ATOM 305 CD2 PHE A 19 10.877 -2.247 -2.809 1.00 0.91 C ATOM 306 CE1 PHE A 19 9.877 -0.973 -5.092 1.00 0.92 C ATOM 307 CE2 PHE A 19 9.523 -2.365 -3.139 1.00 0.84 C ATOM 308 CZ PHE A 19 9.023 -1.728 -4.280 1.00 0.79 C ATOM 0 H PHE A 19 11.493 -0.468 -1.523 1.00 0.53 H new ATOM 0 HA PHE A 19 14.431 -0.012 -2.083 1.00 0.69 H new ATOM 0 HB2 PHE A 19 13.794 -1.303 -4.170 1.00 1.25 H new ATOM 0 HB3 PHE A 19 13.523 -2.246 -2.718 1.00 1.25 H new ATOM 0 HD1 PHE A 19 11.892 -0.272 -5.388 1.00 1.03 H new ATOM 0 HD2 PHE A 19 11.263 -2.738 -1.928 1.00 0.91 H new ATOM 0 HE1 PHE A 19 9.491 -0.482 -5.973 1.00 0.92 H new ATOM 0 HE2 PHE A 19 8.863 -2.948 -2.513 1.00 0.84 H new ATOM 0 HZ PHE A 19 7.977 -1.819 -4.534 1.00 0.79 H new HETATM 318 N NH2 A 20 12.734 2.241 -2.580 1.00 1.84 N TER 321 NH2 A 20 CONECT 1 2 3 7 CONECT 2 1 CONECT 3 1 4 5 6 CONECT 4 3 CONECT 5 3 CONECT 6 3 CONECT 7 1 CONECT 300 318 CONECT 318 300 319 320 CONECT 319 318 CONECT 320 318 END