USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 183 hydrogens (2 hets) HEADER SIGNALING PROTEIN 17-SEP-01 1JZP TITLE MODIFIED PEPTIDE A (D18-A1) OF THE RABBIT SKELETAL TITLE 2 DIHYDROPYRIDINE RECEPTOR COMPND MOL_ID: 1; COMPND 2 MOLECULE: SKELETAL DIHYDROPYDRINE RECEPTOR; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: D18-A1; COMPND 5 ENGINEERED: YES; COMPND 6 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THIS SEQUENCE IS A MODIFICATION OF A SOURCE 4 SEGMENT OF A PROTEIN THAT OCCURS NATURALLY IN RABBIT SOURCE 5 SKELETAL MUSCLE. KEYWDS ALPHA HELICAL PEPTIDE, DHPR, D-ISOMER, SIGNALING PROTEIN EXPDTA SOLUTION NMR AUTHOR D.GREEN,S.PACE,M.SAKOWSKA,A.F.DULHUNTY,M.G.CASAROTTO REVDAT 3 24-FEB-09 1JZP 1 VERSN REVDAT 2 31-MAY-05 1JZP 1 JRNL REVDAT 1 20-MAR-02 1JZP 0 JRNL AUTH D.GREEN,S.PACE,S.M.CURTIS,M.SAKOWSKA,G.D.LAMB, JRNL AUTH 2 A.F.DULHUNTY,M.G.CASAROTTO JRNL TITL THE THREE-DIMENSIONAL STRUCTURAL SURFACE OF TWO JRNL TITL 2 BETA-SHEET SCORPION TOXINS MIMICS THAT OF AN JRNL TITL 3 ALPHA-HELICAL DIHYDROPYRIDINE RECEPTOR SEGMENT. JRNL REF BIOCHEM.J. V. 370 517 2003 JRNL REFN ISSN 0264-6021 JRNL PMID 12429019 JRNL DOI 10.1042/BJ20021488 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: THE STRUCTURE IS BASED ON A TOTAL OF REMARK 3 239 RESTRAINTS OF WHICH 222 ARE NOE-DERIVED, 12 ARE DIHEDRAL REMARK 3 ANGLE RESTRAINTS AND 5 ARE DISTANCE RESTRAINTS FROM HYDROGEN REMARK 3 BONDS. REMARK 4 REMARK 4 1JZP COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-SEP-01. REMARK 100 THE RCSB ID CODE IS RCSB014377. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 278 REMARK 210 PH : 5.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 2-3 MM DHPR PEPTIDE, REMARK 210 UNBUFFERED REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : DISTANCE GEOMETRY SIMULATED REMARK 210 ANNEALING REFINEMENT REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 17 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED BY 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 6 -45.50 178.70 REMARK 500 ARG A 18 32.54 -90.21 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 11 0.14 SIDE_CHAIN REMARK 500 ARG A 13 0.27 SIDE_CHAIN REMARK 500 ARG A 14 0.20 SIDE_CHAIN REMARK 500 ARG A 18 0.09 SIDE_CHAIN 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 NH2 A 21 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1DU1 RELATED DB: PDB REMARK 900 PEPTIDE FRAGMENT THR671-LEU690 OF THE RABBIT SKELETAL REMARK 900 DIHYDROPYRIDINE RECEPTOR DBREF 1JZP A 1 21 PDB 1JZP 1JZP 1 21 SEQRES 1 A 21 THR SER ALA GLN LYS ALA LYS ALA GLU GLU ARG LYS ARG SEQRES 2 A 21 ARG LYS MET SER ARG GLY LEU NH2 HET NH2 A 21 3 HETNAM NH2 AMINO GROUP FORMUL 1 NH2 H2 N HELIX 1 1 THR A 1 LYS A 5 5 5 HELIX 2 2 ALA A 6 GLY A 19 1 14 LINK C LEU A 20 N NH2 A 21 1555 1555 1.31 SITE *** AC1 2 GLY A 19 LEU A 20 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 THR N :NH3+ 148:sc= 0.0123 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0139 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 GLN :FLIP amide:sc= -2.53 F(o=-4.6!,f=-2.5) USER MOD Single : A 5 LYS NZ :NH3+ -140:sc= -0.436 (180deg=-2.73!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -155:sc= -0.128 (180deg=-0.772) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.281 -10.344 -7.238 1.00 5.32 N ATOM 2 CA THR A 1 -4.678 -10.744 -7.575 1.00 4.84 C ATOM 3 C THR A 1 -5.607 -10.472 -6.386 1.00 3.93 C ATOM 4 O THR A 1 -6.066 -9.365 -6.187 1.00 3.28 O ATOM 5 CB THR A 1 -4.601 -12.243 -7.869 1.00 5.79 C ATOM 6 OG1 THR A 1 -3.825 -12.454 -9.041 1.00 6.68 O ATOM 7 CG2 THR A 1 -6.010 -12.797 -8.081 1.00 5.91 C ATOM 0 H1 THR A 1 -2.612 -10.968 -7.734 1.00 5.32 H new ATOM 0 H2 THR A 1 -3.121 -9.360 -7.534 1.00 5.32 H new ATOM 0 H3 THR A 1 -3.135 -10.425 -6.212 1.00 5.32 H new ATOM 0 HA THR A 1 -5.077 -10.185 -8.422 1.00 4.84 H new ATOM 0 HB THR A 1 -4.136 -12.755 -7.027 1.00 5.79 H new ATOM 0 HG1 THR A 1 -3.773 -13.414 -9.230 1.00 6.68 H new ATOM 0 HG21 THR A 1 -5.953 -13.865 -8.290 1.00 5.91 H new ATOM 0 HG22 THR A 1 -6.604 -12.635 -7.182 1.00 5.91 H new ATOM 0 HG23 THR A 1 -6.479 -12.287 -8.922 1.00 5.91 H new ATOM 17 N SER A 2 -5.887 -11.472 -5.595 1.00 4.32 N ATOM 18 CA SER A 2 -6.784 -11.265 -4.422 1.00 4.09 C ATOM 19 C SER A 2 -6.214 -10.177 -3.509 1.00 3.18 C ATOM 20 O SER A 2 -6.917 -9.596 -2.705 1.00 3.00 O ATOM 21 CB SER A 2 -6.811 -12.612 -3.701 1.00 5.25 C ATOM 22 OG SER A 2 -6.783 -12.394 -2.296 1.00 5.90 O ATOM 0 H SER A 2 -5.534 -12.422 -5.710 1.00 4.32 H new ATOM 0 HA SER A 2 -7.783 -10.942 -4.716 1.00 4.09 H new ATOM 0 HB2 SER A 2 -7.708 -13.167 -3.977 1.00 5.25 H new ATOM 0 HB3 SER A 2 -5.956 -13.217 -4.004 1.00 5.25 H new ATOM 0 HG SER A 2 -6.802 -13.256 -1.831 1.00 5.90 H new ATOM 28 N ALA A 3 -4.946 -9.896 -3.627 1.00 3.10 N ATOM 29 CA ALA A 3 -4.330 -8.846 -2.765 1.00 2.65 C ATOM 30 C ALA A 3 -4.807 -7.457 -3.199 1.00 1.69 C ATOM 31 O ALA A 3 -4.894 -6.544 -2.402 1.00 1.66 O ATOM 32 CB ALA A 3 -2.824 -8.987 -2.984 1.00 3.71 C ATOM 0 H ALA A 3 -4.309 -10.348 -4.283 1.00 3.10 H new ATOM 0 HA ALA A 3 -4.602 -8.962 -1.716 1.00 2.65 H new ATOM 0 HB1 ALA A 3 -2.298 -8.246 -2.382 1.00 3.71 H new ATOM 0 HB2 ALA A 3 -2.505 -9.987 -2.689 1.00 3.71 H new ATOM 0 HB3 ALA A 3 -2.593 -8.829 -4.037 1.00 3.71 H new ATOM 38 N GLN A 4 -5.116 -7.290 -4.455 1.00 1.83 N ATOM 39 CA GLN A 4 -5.585 -5.959 -4.935 1.00 2.36 C ATOM 40 C GLN A 4 -6.804 -5.505 -4.128 1.00 2.39 C ATOM 41 O GLN A 4 -7.170 -4.346 -4.137 1.00 3.13 O ATOM 42 CB GLN A 4 -5.961 -6.175 -6.402 1.00 3.20 C ATOM 43 CG GLN A 4 -7.273 -6.957 -6.484 1.00 3.84 C ATOM 44 CD GLN A 4 -7.390 -7.613 -7.861 1.00 4.78 C ATOM 45 OE1 GLN A 4 -6.376 -8.282 -8.338 1.00 5.31 O flip ATOM 46 NE2 GLN A 4 -8.413 -7.517 -8.508 1.00 5.34 N flip ATOM 0 H GLN A 4 -5.064 -8.016 -5.169 1.00 1.83 H new ATOM 0 HA GLN A 4 -4.824 -5.187 -4.820 1.00 2.36 H new ATOM 0 HB2 GLN A 4 -6.066 -5.215 -6.907 1.00 3.20 H new ATOM 0 HB3 GLN A 4 -5.168 -6.720 -6.915 1.00 3.20 H new ATOM 0 HG2 GLN A 4 -7.305 -7.717 -5.703 1.00 3.84 H new ATOM 0 HG3 GLN A 4 -8.118 -6.290 -6.314 1.00 3.84 H new ATOM 0 HE21 GLN A 4 -9.205 -6.994 -8.135 1.00 5.34 H new ATOM 0 HE22 GLN A 4 -8.480 -7.959 -9.425 1.00 5.34 H new ATOM 55 N LYS A 5 -7.436 -6.409 -3.429 1.00 2.40 N ATOM 56 CA LYS A 5 -8.630 -6.028 -2.622 1.00 3.34 C ATOM 57 C LYS A 5 -8.204 -5.582 -1.221 1.00 3.18 C ATOM 58 O LYS A 5 -8.933 -5.737 -0.262 1.00 4.01 O ATOM 59 CB LYS A 5 -9.478 -7.298 -2.546 1.00 4.08 C ATOM 60 CG LYS A 5 -10.779 -7.092 -3.324 1.00 5.24 C ATOM 61 CD LYS A 5 -10.501 -7.205 -4.823 1.00 6.06 C ATOM 62 CE LYS A 5 -10.218 -5.815 -5.399 1.00 7.04 C ATOM 63 NZ LYS A 5 -11.416 -5.003 -5.047 1.00 7.58 N ATOM 0 H LYS A 5 -7.177 -7.394 -3.382 1.00 2.40 H new ATOM 0 HA LYS A 5 -9.179 -5.197 -3.065 1.00 3.34 H new ATOM 0 HB2 LYS A 5 -8.925 -8.142 -2.959 1.00 4.08 H new ATOM 0 HB3 LYS A 5 -9.698 -7.539 -1.506 1.00 4.08 H new ATOM 0 HG2 LYS A 5 -11.517 -7.836 -3.023 1.00 5.24 H new ATOM 0 HG3 LYS A 5 -11.201 -6.114 -3.095 1.00 5.24 H new ATOM 0 HD2 LYS A 5 -9.649 -7.862 -4.997 1.00 6.06 H new ATOM 0 HD3 LYS A 5 -11.357 -7.652 -5.329 1.00 6.06 H new ATOM 0 HE2 LYS A 5 -9.311 -5.387 -4.971 1.00 7.04 H new ATOM 0 HE3 LYS A 5 -10.072 -5.857 -6.478 1.00 7.04 H new ATOM 0 HZ1 LYS A 5 -11.664 -4.386 -5.847 1.00 7.58 H new ATOM 0 HZ2 LYS A 5 -12.214 -5.635 -4.837 1.00 7.58 H new ATOM 0 HZ3 LYS A 5 -11.207 -4.420 -4.212 1.00 7.58 H new ATOM 77 N ALA A 6 -7.028 -5.029 -1.095 1.00 2.52 N ATOM 78 CA ALA A 6 -6.558 -4.574 0.238 1.00 2.94 C ATOM 79 C ALA A 6 -5.147 -3.993 0.135 1.00 2.41 C ATOM 80 O ALA A 6 -4.853 -2.948 0.680 1.00 2.87 O ATOM 81 CB ALA A 6 -6.560 -5.832 1.101 1.00 3.84 C ATOM 0 H ALA A 6 -6.373 -4.874 -1.862 1.00 2.52 H new ATOM 0 HA ALA A 6 -7.190 -3.790 0.655 1.00 2.94 H new ATOM 0 HB1 ALA A 6 -6.224 -5.583 2.108 1.00 3.84 H new ATOM 0 HB2 ALA A 6 -7.570 -6.241 1.146 1.00 3.84 H new ATOM 0 HB3 ALA A 6 -5.888 -6.572 0.667 1.00 3.84 H new ATOM 87 N LYS A 7 -4.273 -4.664 -0.559 1.00 1.98 N ATOM 88 CA LYS A 7 -2.878 -4.155 -0.699 1.00 2.28 C ATOM 89 C LYS A 7 -2.888 -2.651 -0.980 1.00 2.38 C ATOM 90 O LYS A 7 -2.065 -1.910 -0.480 1.00 2.60 O ATOM 91 CB LYS A 7 -2.295 -4.919 -1.888 1.00 2.86 C ATOM 92 CG LYS A 7 -0.922 -5.480 -1.511 1.00 3.68 C ATOM 93 CD LYS A 7 -1.029 -6.991 -1.296 1.00 4.56 C ATOM 94 CE LYS A 7 -2.212 -7.294 -0.373 1.00 5.53 C ATOM 95 NZ LYS A 7 -1.863 -8.581 0.291 1.00 6.30 N ATOM 0 H LYS A 7 -4.463 -5.545 -1.037 1.00 1.98 H new ATOM 0 HA LYS A 7 -2.292 -4.303 0.208 1.00 2.28 H new ATOM 0 HB2 LYS A 7 -2.964 -5.730 -2.176 1.00 2.86 H new ATOM 0 HB3 LYS A 7 -2.205 -4.258 -2.750 1.00 2.86 H new ATOM 0 HG2 LYS A 7 -0.201 -5.264 -2.299 1.00 3.68 H new ATOM 0 HG3 LYS A 7 -0.557 -4.998 -0.604 1.00 3.68 H new ATOM 0 HD2 LYS A 7 -1.162 -7.496 -2.253 1.00 4.56 H new ATOM 0 HD3 LYS A 7 -0.106 -7.373 -0.859 1.00 4.56 H new ATOM 0 HE2 LYS A 7 -2.356 -6.499 0.358 1.00 5.53 H new ATOM 0 HE3 LYS A 7 -3.141 -7.380 -0.937 1.00 5.53 H new ATOM 0 HZ1 LYS A 7 -2.628 -8.855 0.941 1.00 6.30 H new ATOM 0 HZ2 LYS A 7 -1.739 -9.321 -0.429 1.00 6.30 H new ATOM 0 HZ3 LYS A 7 -0.978 -8.467 0.826 1.00 6.30 H new ATOM 109 N ALA A 8 -3.812 -2.197 -1.777 1.00 2.69 N ATOM 110 CA ALA A 8 -3.877 -0.741 -2.090 1.00 3.40 C ATOM 111 C ALA A 8 -3.985 0.071 -0.798 1.00 3.09 C ATOM 112 O ALA A 8 -3.550 1.203 -0.725 1.00 3.36 O ATOM 113 CB ALA A 8 -5.137 -0.572 -2.940 1.00 4.21 C ATOM 0 H ALA A 8 -4.526 -2.770 -2.226 1.00 2.69 H new ATOM 0 HA ALA A 8 -2.987 -0.390 -2.612 1.00 3.40 H new ATOM 0 HB1 ALA A 8 -5.255 0.477 -3.212 1.00 4.21 H new ATOM 0 HB2 ALA A 8 -5.049 -1.173 -3.845 1.00 4.21 H new ATOM 0 HB3 ALA A 8 -6.007 -0.899 -2.370 1.00 4.21 H new ATOM 119 N GLU A 9 -4.560 -0.501 0.223 1.00 2.89 N ATOM 120 CA GLU A 9 -4.695 0.234 1.513 1.00 3.08 C ATOM 121 C GLU A 9 -3.470 -0.024 2.395 1.00 2.59 C ATOM 122 O GLU A 9 -3.130 0.768 3.251 1.00 2.73 O ATOM 123 CB GLU A 9 -5.955 -0.338 2.163 1.00 3.59 C ATOM 124 CG GLU A 9 -5.989 0.050 3.643 1.00 4.13 C ATOM 125 CD GLU A 9 -7.197 -0.606 4.315 1.00 5.03 C ATOM 126 OE1 GLU A 9 -8.267 -0.022 4.266 1.00 5.60 O ATOM 127 OE2 GLU A 9 -7.032 -1.682 4.866 1.00 5.42 O ATOM 0 H GLU A 9 -4.943 -1.446 0.220 1.00 2.89 H new ATOM 0 HA GLU A 9 -4.764 1.313 1.372 1.00 3.08 H new ATOM 0 HB2 GLU A 9 -6.842 0.042 1.656 1.00 3.59 H new ATOM 0 HB3 GLU A 9 -5.969 -1.423 2.060 1.00 3.59 H new ATOM 0 HG2 GLU A 9 -5.069 -0.267 4.134 1.00 4.13 H new ATOM 0 HG3 GLU A 9 -6.047 1.134 3.745 1.00 4.13 H new ATOM 134 N GLU A 10 -2.806 -1.129 2.190 1.00 2.28 N ATOM 135 CA GLU A 10 -1.603 -1.440 3.015 1.00 2.28 C ATOM 136 C GLU A 10 -0.491 -0.427 2.733 1.00 2.24 C ATOM 137 O GLU A 10 0.365 -0.184 3.561 1.00 2.31 O ATOM 138 CB GLU A 10 -1.175 -2.841 2.576 1.00 2.71 C ATOM 139 CG GLU A 10 0.206 -3.157 3.155 1.00 3.29 C ATOM 140 CD GLU A 10 0.466 -4.662 3.063 1.00 4.16 C ATOM 141 OE1 GLU A 10 -0.388 -5.360 2.542 1.00 4.74 O ATOM 142 OE2 GLU A 10 1.515 -5.091 3.515 1.00 4.56 O ATOM 0 H GLU A 10 -3.044 -1.829 1.488 1.00 2.28 H new ATOM 0 HA GLU A 10 -1.812 -1.392 4.084 1.00 2.28 H new ATOM 0 HB2 GLU A 10 -1.902 -3.578 2.917 1.00 2.71 H new ATOM 0 HB3 GLU A 10 -1.147 -2.900 1.488 1.00 2.71 H new ATOM 0 HG2 GLU A 10 0.975 -2.610 2.609 1.00 3.29 H new ATOM 0 HG3 GLU A 10 0.260 -2.831 4.194 1.00 3.29 H new ATOM 149 N ARG A 11 -0.495 0.166 1.571 1.00 2.52 N ATOM 150 CA ARG A 11 0.563 1.164 1.240 1.00 2.92 C ATOM 151 C ARG A 11 0.230 2.515 1.878 1.00 2.59 C ATOM 152 O ARG A 11 1.106 3.295 2.196 1.00 2.69 O ATOM 153 CB ARG A 11 0.545 1.270 -0.285 1.00 3.71 C ATOM 154 CG ARG A 11 1.960 1.063 -0.828 1.00 4.58 C ATOM 155 CD ARG A 11 2.118 1.819 -2.149 1.00 5.41 C ATOM 156 NE ARG A 11 0.892 1.491 -2.929 1.00 6.12 N ATOM 157 CZ ARG A 11 0.665 0.261 -3.300 1.00 6.95 C ATOM 158 NH1 ARG A 11 1.662 -0.559 -3.488 1.00 7.57 N ATOM 159 NH2 ARG A 11 -0.561 -0.150 -3.481 1.00 7.40 N ATOM 0 H ARG A 11 -1.184 0.003 0.837 1.00 2.52 H new ATOM 0 HA ARG A 11 1.543 0.869 1.615 1.00 2.92 H new ATOM 0 HB2 ARG A 11 -0.130 0.523 -0.704 1.00 3.71 H new ATOM 0 HB3 ARG A 11 0.167 2.247 -0.588 1.00 3.71 H new ATOM 0 HG2 ARG A 11 2.694 1.418 -0.104 1.00 4.58 H new ATOM 0 HG3 ARG A 11 2.150 0.001 -0.980 1.00 4.58 H new ATOM 0 HD2 ARG A 11 2.204 2.893 -1.982 1.00 5.41 H new ATOM 0 HD3 ARG A 11 3.018 1.506 -2.678 1.00 5.41 H new ATOM 0 HE ARG A 11 0.230 2.228 -3.173 1.00 6.12 H new ATOM 0 HH11 ARG A 11 2.620 -0.239 -3.345 1.00 7.57 H new ATOM 0 HH12 ARG A 11 1.484 -1.521 -3.778 1.00 7.57 H new ATOM 0 HH21 ARG A 11 -1.341 0.490 -3.332 1.00 7.40 H new ATOM 0 HH22 ARG A 11 -0.739 -1.112 -3.771 1.00 7.40 H new ATOM 173 N LYS A 12 -1.030 2.797 2.069 1.00 2.53 N ATOM 174 CA LYS A 12 -1.417 4.097 2.688 1.00 2.73 C ATOM 175 C LYS A 12 -0.650 4.308 3.996 1.00 2.30 C ATOM 176 O LYS A 12 -0.502 5.417 4.470 1.00 2.77 O ATOM 177 CB LYS A 12 -2.917 3.975 2.961 1.00 3.39 C ATOM 178 CG LYS A 12 -3.695 4.769 1.910 1.00 4.16 C ATOM 179 CD LYS A 12 -5.193 4.672 2.203 1.00 4.90 C ATOM 180 CE LYS A 12 -5.736 6.057 2.560 1.00 5.50 C ATOM 181 NZ LYS A 12 -4.995 6.456 3.789 1.00 6.25 N ATOM 0 H LYS A 12 -1.808 2.184 1.824 1.00 2.53 H new ATOM 0 HA LYS A 12 -1.187 4.946 2.044 1.00 2.73 H new ATOM 0 HB2 LYS A 12 -3.218 2.928 2.936 1.00 3.39 H new ATOM 0 HB3 LYS A 12 -3.147 4.349 3.958 1.00 3.39 H new ATOM 0 HG2 LYS A 12 -3.379 5.812 1.919 1.00 4.16 H new ATOM 0 HG3 LYS A 12 -3.482 4.380 0.914 1.00 4.16 H new ATOM 0 HD2 LYS A 12 -5.719 4.277 1.334 1.00 4.90 H new ATOM 0 HD3 LYS A 12 -5.369 3.978 3.025 1.00 4.90 H new ATOM 0 HE2 LYS A 12 -5.569 6.767 1.750 1.00 5.50 H new ATOM 0 HE3 LYS A 12 -6.811 6.025 2.740 1.00 5.50 H new ATOM 0 HZ1 LYS A 12 -5.561 7.143 4.328 1.00 6.25 H new ATOM 0 HZ2 LYS A 12 -4.819 5.616 4.376 1.00 6.25 H new ATOM 0 HZ3 LYS A 12 -4.088 6.889 3.522 1.00 6.25 H new ATOM 195 N ARG A 13 -0.161 3.250 4.584 1.00 1.91 N ATOM 196 CA ARG A 13 0.596 3.388 5.861 1.00 2.04 C ATOM 197 C ARG A 13 2.097 3.492 5.579 1.00 1.83 C ATOM 198 O ARG A 13 2.850 4.035 6.363 1.00 2.43 O ATOM 199 CB ARG A 13 0.284 2.112 6.643 1.00 2.55 C ATOM 200 CG ARG A 13 -1.232 1.952 6.776 1.00 3.18 C ATOM 201 CD ARG A 13 -1.747 1.027 5.671 1.00 3.72 C ATOM 202 NE ARG A 13 -2.169 -0.215 6.375 1.00 3.84 N ATOM 203 CZ ARG A 13 -1.317 -0.861 7.124 1.00 4.47 C ATOM 204 NH1 ARG A 13 -0.214 -1.325 6.605 1.00 5.21 N ATOM 205 NH2 ARG A 13 -1.569 -1.042 8.391 1.00 4.73 N ATOM 0 H ARG A 13 -0.253 2.296 4.235 1.00 1.91 H new ATOM 0 HA ARG A 13 0.316 4.285 6.413 1.00 2.04 H new ATOM 0 HB2 ARG A 13 0.708 1.247 6.133 1.00 2.55 H new ATOM 0 HB3 ARG A 13 0.744 2.156 7.630 1.00 2.55 H new ATOM 0 HG2 ARG A 13 -1.480 1.541 7.754 1.00 3.18 H new ATOM 0 HG3 ARG A 13 -1.718 2.925 6.706 1.00 3.18 H new ATOM 0 HD2 ARG A 13 -2.581 1.479 5.134 1.00 3.72 H new ATOM 0 HD3 ARG A 13 -0.970 0.819 4.936 1.00 3.72 H new ATOM 0 HE ARG A 13 -3.123 -0.561 6.272 1.00 3.84 H new ATOM 0 HH11 ARG A 13 -0.017 -1.183 5.614 1.00 5.21 H new ATOM 0 HH12 ARG A 13 0.452 -1.830 7.190 1.00 5.21 H new ATOM 0 HH21 ARG A 13 -2.432 -0.679 8.796 1.00 4.73 H new ATOM 0 HH22 ARG A 13 -0.903 -1.547 8.976 1.00 4.73 H new ATOM 219 N ARG A 14 2.538 2.977 4.464 1.00 1.54 N ATOM 220 CA ARG A 14 3.991 3.047 4.133 1.00 1.91 C ATOM 221 C ARG A 14 4.288 4.309 3.319 1.00 1.51 C ATOM 222 O ARG A 14 5.371 4.856 3.375 1.00 1.49 O ATOM 223 CB ARG A 14 4.268 1.796 3.299 1.00 2.70 C ATOM 224 CG ARG A 14 4.052 0.550 4.159 1.00 3.45 C ATOM 225 CD ARG A 14 5.222 -0.417 3.960 1.00 4.10 C ATOM 226 NE ARG A 14 4.841 -1.242 2.779 1.00 4.43 N ATOM 227 CZ ARG A 14 4.802 -2.543 2.878 1.00 5.22 C ATOM 228 NH1 ARG A 14 5.708 -3.172 3.575 1.00 5.83 N ATOM 229 NH2 ARG A 14 3.856 -3.214 2.279 1.00 5.72 N ATOM 0 H ARG A 14 1.956 2.511 3.768 1.00 1.54 H new ATOM 0 HA ARG A 14 4.616 3.090 5.025 1.00 1.91 H new ATOM 0 HB2 ARG A 14 3.608 1.771 2.432 1.00 2.70 H new ATOM 0 HB3 ARG A 14 5.290 1.817 2.921 1.00 2.70 H new ATOM 0 HG2 ARG A 14 3.972 0.830 5.209 1.00 3.45 H new ATOM 0 HG3 ARG A 14 3.115 0.065 3.886 1.00 3.45 H new ATOM 0 HD2 ARG A 14 6.153 0.121 3.782 1.00 4.10 H new ATOM 0 HD3 ARG A 14 5.376 -1.038 4.843 1.00 4.10 H new ATOM 0 HE ARG A 14 4.611 -0.790 1.894 1.00 4.43 H new ATOM 0 HH11 ARG A 14 6.447 -2.647 4.043 1.00 5.83 H new ATOM 0 HH12 ARG A 14 5.677 -4.189 3.652 1.00 5.83 H new ATOM 0 HH21 ARG A 14 3.148 -2.722 1.734 1.00 5.72 H new ATOM 0 HH22 ARG A 14 3.825 -4.231 2.356 1.00 5.72 H new ATOM 243 N LYS A 15 3.333 4.773 2.562 1.00 1.64 N ATOM 244 CA LYS A 15 3.559 5.998 1.742 1.00 1.85 C ATOM 245 C LYS A 15 3.646 7.233 2.644 1.00 1.56 C ATOM 246 O LYS A 15 4.374 8.165 2.366 1.00 1.84 O ATOM 247 CB LYS A 15 2.340 6.088 0.825 1.00 2.51 C ATOM 248 CG LYS A 15 2.654 5.410 -0.510 1.00 3.28 C ATOM 249 CD LYS A 15 1.819 6.054 -1.618 1.00 4.02 C ATOM 250 CE LYS A 15 2.266 7.504 -1.817 1.00 4.87 C ATOM 251 NZ LYS A 15 1.547 7.964 -3.037 1.00 5.42 N ATOM 0 H LYS A 15 2.405 4.358 2.475 1.00 1.64 H new ATOM 0 HA LYS A 15 4.491 5.952 1.179 1.00 1.85 H new ATOM 0 HB2 LYS A 15 1.482 5.608 1.295 1.00 2.51 H new ATOM 0 HB3 LYS A 15 2.072 7.132 0.661 1.00 2.51 H new ATOM 0 HG2 LYS A 15 3.716 5.506 -0.738 1.00 3.28 H new ATOM 0 HG3 LYS A 15 2.436 4.344 -0.449 1.00 3.28 H new ATOM 0 HD2 LYS A 15 1.935 5.496 -2.547 1.00 4.02 H new ATOM 0 HD3 LYS A 15 0.761 6.021 -1.357 1.00 4.02 H new ATOM 0 HE2 LYS A 15 2.011 8.118 -0.953 1.00 4.87 H new ATOM 0 HE3 LYS A 15 3.346 7.570 -1.947 1.00 4.87 H new ATOM 0 HZ1 LYS A 15 1.802 8.952 -3.239 1.00 5.42 H new ATOM 0 HZ2 LYS A 15 1.815 7.365 -3.844 1.00 5.42 H new ATOM 0 HZ3 LYS A 15 0.521 7.897 -2.881 1.00 5.42 H new ATOM 265 N MET A 16 2.907 7.247 3.720 1.00 1.53 N ATOM 266 CA MET A 16 2.945 8.422 4.635 1.00 2.05 C ATOM 267 C MET A 16 4.385 8.911 4.815 1.00 2.16 C ATOM 268 O MET A 16 4.627 10.071 5.083 1.00 2.77 O ATOM 269 CB MET A 16 2.382 7.910 5.961 1.00 2.47 C ATOM 270 CG MET A 16 1.303 8.871 6.463 1.00 3.21 C ATOM 271 SD MET A 16 1.631 9.297 8.192 1.00 4.20 S ATOM 272 CE MET A 16 1.736 11.089 7.967 1.00 5.02 C ATOM 0 H MET A 16 2.279 6.495 4.004 1.00 1.53 H new ATOM 0 HA MET A 16 2.373 9.264 4.247 1.00 2.05 H new ATOM 0 HB2 MET A 16 1.963 6.913 5.829 1.00 2.47 H new ATOM 0 HB3 MET A 16 3.180 7.825 6.699 1.00 2.47 H new ATOM 0 HG2 MET A 16 1.291 9.773 5.851 1.00 3.21 H new ATOM 0 HG3 MET A 16 0.319 8.410 6.371 1.00 3.21 H new ATOM 0 HE1 MET A 16 1.937 11.565 8.927 1.00 5.02 H new ATOM 0 HE2 MET A 16 2.542 11.322 7.271 1.00 5.02 H new ATOM 0 HE3 MET A 16 0.793 11.462 7.568 1.00 5.02 H new ATOM 282 N SER A 17 5.341 8.036 4.670 1.00 1.92 N ATOM 283 CA SER A 17 6.765 8.452 4.832 1.00 2.50 C ATOM 284 C SER A 17 7.491 8.381 3.486 1.00 2.60 C ATOM 285 O SER A 17 7.974 9.373 2.977 1.00 2.88 O ATOM 286 CB SER A 17 7.361 7.450 5.818 1.00 2.75 C ATOM 287 OG SER A 17 8.349 8.099 6.609 1.00 3.27 O ATOM 0 H SER A 17 5.199 7.051 4.446 1.00 1.92 H new ATOM 0 HA SER A 17 6.859 9.477 5.189 1.00 2.50 H new ATOM 0 HB2 SER A 17 6.578 7.041 6.457 1.00 2.75 H new ATOM 0 HB3 SER A 17 7.803 6.612 5.280 1.00 2.75 H new ATOM 0 HG SER A 17 8.732 7.459 7.244 1.00 3.27 H new ATOM 293 N ARG A 18 7.572 7.215 2.906 1.00 2.96 N ATOM 294 CA ARG A 18 8.266 7.081 1.593 1.00 3.52 C ATOM 295 C ARG A 18 7.271 7.281 0.446 1.00 3.41 C ATOM 296 O ARG A 18 7.395 6.689 -0.607 1.00 4.11 O ATOM 297 CB ARG A 18 8.821 5.656 1.581 1.00 4.34 C ATOM 298 CG ARG A 18 9.556 5.385 2.895 1.00 5.23 C ATOM 299 CD ARG A 18 10.506 4.200 2.713 1.00 5.84 C ATOM 300 NE ARG A 18 11.656 4.746 1.941 1.00 6.54 N ATOM 301 CZ ARG A 18 12.249 4.007 1.044 1.00 7.25 C ATOM 302 NH1 ARG A 18 12.083 2.713 1.051 1.00 7.51 N ATOM 303 NH2 ARG A 18 13.009 4.563 0.139 1.00 7.95 N ATOM 0 H ARG A 18 7.188 6.349 3.284 1.00 2.96 H new ATOM 0 HA ARG A 18 9.052 7.825 1.464 1.00 3.52 H new ATOM 0 HB2 ARG A 18 8.010 4.939 1.451 1.00 4.34 H new ATOM 0 HB3 ARG A 18 9.500 5.526 0.738 1.00 4.34 H new ATOM 0 HG2 ARG A 18 10.115 6.269 3.200 1.00 5.23 H new ATOM 0 HG3 ARG A 18 8.839 5.172 3.688 1.00 5.23 H new ATOM 0 HD2 ARG A 18 10.829 3.802 3.675 1.00 5.84 H new ATOM 0 HD3 ARG A 18 10.022 3.384 2.176 1.00 5.84 H new ATOM 0 HE ARG A 18 11.980 5.698 2.113 1.00 6.54 H new ATOM 0 HH11 ARG A 18 11.489 2.279 1.758 1.00 7.51 H new ATOM 0 HH12 ARG A 18 12.547 2.136 0.350 1.00 7.51 H new ATOM 0 HH21 ARG A 18 13.139 5.575 0.134 1.00 7.95 H new ATOM 0 HH22 ARG A 18 13.473 3.986 -0.562 1.00 7.95 H new ATOM 317 N GLY A 19 6.283 8.111 0.643 1.00 2.90 N ATOM 318 CA GLY A 19 5.280 8.347 -0.434 1.00 3.26 C ATOM 319 C GLY A 19 5.927 9.131 -1.573 1.00 3.16 C ATOM 320 O GLY A 19 5.361 9.282 -2.638 1.00 3.78 O ATOM 0 H GLY A 19 6.127 8.636 1.504 1.00 2.90 H new ATOM 0 HA2 GLY A 19 4.899 7.396 -0.805 1.00 3.26 H new ATOM 0 HA3 GLY A 19 4.428 8.899 -0.037 1.00 3.26 H new ATOM 324 N LEU A 20 7.108 9.631 -1.358 1.00 3.04 N ATOM 325 CA LEU A 20 7.793 10.407 -2.426 1.00 3.71 C ATOM 326 C LEU A 20 6.922 11.587 -2.866 1.00 4.24 C ATOM 327 O LEU A 20 7.145 12.685 -2.384 1.00 4.80 O ATOM 328 CB LEU A 20 7.981 9.419 -3.578 1.00 4.25 C ATOM 329 CG LEU A 20 9.274 8.628 -3.368 1.00 4.92 C ATOM 330 CD1 LEU A 20 9.219 7.333 -4.181 1.00 5.52 C ATOM 331 CD2 LEU A 20 10.466 9.469 -3.831 1.00 5.66 C ATOM 0 H LEU A 20 7.631 9.536 -0.487 1.00 3.04 H new ATOM 0 HA LEU A 20 8.742 10.823 -2.088 1.00 3.71 H new ATOM 0 HB2 LEU A 20 7.131 8.739 -3.630 1.00 4.25 H new ATOM 0 HB3 LEU A 20 8.020 9.954 -4.527 1.00 4.25 H new ATOM 0 HG LEU A 20 9.385 8.388 -2.310 1.00 4.92 H new ATOM 0 HD11 LEU A 20 10.140 6.770 -4.031 1.00 5.52 H new ATOM 0 HD12 LEU A 20 8.370 6.733 -3.853 1.00 5.52 H new ATOM 0 HD13 LEU A 20 9.108 7.572 -5.239 1.00 5.52 H new ATOM 0 HD21 LEU A 20 11.388 8.907 -3.682 1.00 5.66 H new ATOM 0 HD22 LEU A 20 10.354 9.708 -4.889 1.00 5.66 H new ATOM 0 HD23 LEU A 20 10.507 10.392 -3.253 1.00 5.66 H new HETATM 343 N NH2 A 21 5.965 11.415 -3.736 1.00 4.60 N TER 346 NH2 A 21 CONECT 326 343 CONECT 343 326 344 345 CONECT 344 343 CONECT 345 343 END