USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 hydrogens (2 hets) HEADER ANTIMICROBIAL PROTEIN 11-AUG-04 1WO1 TITLE TACHYPLESIN I IN DODECYLPHOSPHOCHOLINE MICELLES COMPND MOL_ID: 1; COMPND 2 MOLECULE: TACHYPLESIN I; COMPND 3 CHAIN: A SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: TACHYPLEUS TRIDENTATUS; SOURCE 3 ORGANISM_TAXID: 6853; SOURCE 4 TISSUE: HEMOCYTE KEYWDS TACHYPLESIN, ANTIMICROBIAL, PEPTIDE, DPC, KEYWDS 2 DODECYLPHOSPHOCHOL, ANTIMICROBIAL PROTEIN EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR M.MIZUGUCHI,S.KAMATA,S.KAWABATA,N.FUJITANI,K.KAWANO REVDAT 2 24-FEB-09 1WO1 1 VERSN REVDAT 1 09-AUG-05 1WO1 0 JRNL AUTH M.MIZUGUCHI,S.KAMATA,S.KAWABATA,N.FUJITANI,K.KAWANO JRNL TITL SOLUTION STRUCTURE OF TACHYPLESIN I IN JRNL TITL 2 DODECYLPHOSPHOCHOLINE JRNL REF TO BE PUBLISHED JRNL REFN 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 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1WO1 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 12-AUG-04. REMARK 100 THE RCSB ID CODE IS RCSB023799. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303 REMARK 210 PH : 3.6 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 1.0MM TACHYPLESIN, 60MM DPC REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, 2D TOCSY, DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : DMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR 3.1, NMRPIPE, XEASY REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 CYS A 3 -57.47 -128.33 REMARK 500 ARG A 9 -64.28 -9.25 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 5 0.25 SIDE_CHAIN REMARK 500 ARG A 9 0.32 SIDE_CHAIN REMARK 500 ARG A 14 0.31 SIDE_CHAIN REMARK 500 ARG A 15 0.31 SIDE_CHAIN REMARK 500 ARG A 17 0.32 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 18 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1WO0 RELATED DB: PDB REMARK 900 THE SAME PROTEIN IN H2O DBREF 1WO1 A 1 17 UNP P14213 TAC1_TACTR 24 40 SEQRES 1 A 18 LYS TRP CYS PHE ARG VAL CYS TYR ARG GLY ILE CYS TYR SEQRES 2 A 18 ARG ARG CYS ARG NH2 HET NH2 A 18 3 HETNAM NH2 AMINO GROUP FORMUL 1 NH2 H2 N SHEET 1 A 2 PHE A 4 TYR A 8 0 SHEET 2 A 2 ILE A 11 ARG A 15 -1 O ILE A 11 N TYR A 8 SSBOND *** CYS A 3 CYS A 16 1555 1555 2.02 SSBOND *** CYS A 7 CYS A 12 1555 1555 2.02 LINK C ARG A 17 N NH2 A 18 1555 1555 1.31 SITE *** AC1 1 ARG A 17 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 LYS N :NH3+ 144:sc= -0.058 (180deg=-0.72) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 9.797 -3.514 -8.215 1.00 3.17 N ATOM 2 CA LYS A 1 10.084 -3.746 -6.764 1.00 2.73 C ATOM 3 C LYS A 1 8.779 -3.802 -5.957 1.00 2.08 C ATOM 4 O LYS A 1 7.800 -3.160 -6.293 1.00 2.55 O ATOM 5 CB LYS A 1 10.959 -2.563 -6.315 1.00 3.57 C ATOM 6 CG LYS A 1 10.204 -1.236 -6.490 1.00 4.27 C ATOM 7 CD LYS A 1 10.092 -0.523 -5.138 1.00 5.11 C ATOM 8 CE LYS A 1 11.219 0.508 -5.005 1.00 5.78 C ATOM 9 NZ LYS A 1 11.028 1.124 -3.660 1.00 6.49 N ATOM 0 H1 LYS A 1 10.536 -2.906 -8.622 1.00 3.17 H new ATOM 0 H2 LYS A 1 9.783 -4.425 -8.716 1.00 3.17 H new ATOM 0 H3 LYS A 1 8.872 -3.049 -8.316 1.00 3.17 H new ATOM 0 HA LYS A 1 10.591 -4.697 -6.601 1.00 2.73 H new ATOM 0 HB2 LYS A 1 11.245 -2.690 -5.271 1.00 3.57 H new ATOM 0 HB3 LYS A 1 11.880 -2.543 -6.897 1.00 3.57 H new ATOM 0 HG2 LYS A 1 10.727 -0.601 -7.205 1.00 4.27 H new ATOM 0 HG3 LYS A 1 9.210 -1.423 -6.897 1.00 4.27 H new ATOM 0 HD2 LYS A 1 9.123 -0.030 -5.054 1.00 5.11 H new ATOM 0 HD3 LYS A 1 10.152 -1.249 -4.327 1.00 5.11 H new ATOM 0 HE2 LYS A 1 12.197 0.035 -5.086 1.00 5.78 H new ATOM 0 HE3 LYS A 1 11.162 1.258 -5.794 1.00 5.78 H new ATOM 0 HZ1 LYS A 1 11.764 1.841 -3.499 1.00 6.49 H new ATOM 0 HZ2 LYS A 1 10.091 1.574 -3.614 1.00 6.49 H new ATOM 0 HZ3 LYS A 1 11.095 0.388 -2.928 1.00 6.49 H new ATOM 25 N TRP A 2 8.763 -4.572 -4.896 1.00 1.51 N ATOM 26 CA TRP A 2 7.528 -4.686 -4.054 1.00 1.42 C ATOM 27 C TRP A 2 7.884 -5.212 -2.658 1.00 0.85 C ATOM 28 O TRP A 2 8.577 -6.202 -2.515 1.00 1.10 O ATOM 29 CB TRP A 2 6.584 -5.672 -4.780 1.00 2.22 C ATOM 30 CG TRP A 2 7.358 -6.708 -5.546 1.00 2.86 C ATOM 31 CD1 TRP A 2 8.002 -7.765 -5.000 1.00 3.26 C ATOM 32 CD2 TRP A 2 7.572 -6.798 -6.985 1.00 3.84 C ATOM 33 NE1 TRP A 2 8.602 -8.495 -6.010 1.00 4.23 N ATOM 34 CE2 TRP A 2 8.365 -7.939 -7.252 1.00 4.62 C ATOM 35 CE3 TRP A 2 7.162 -6.007 -8.073 1.00 4.51 C ATOM 36 CZ2 TRP A 2 8.736 -8.284 -8.552 1.00 5.81 C ATOM 37 CZ3 TRP A 2 7.533 -6.351 -9.383 1.00 5.76 C ATOM 38 CH2 TRP A 2 8.319 -7.487 -9.621 1.00 6.35 C ATOM 0 H TRP A 2 9.555 -5.129 -4.575 1.00 1.51 H new ATOM 0 HA TRP A 2 7.050 -3.715 -3.924 1.00 1.42 H new ATOM 0 HB2 TRP A 2 5.938 -6.163 -4.052 1.00 2.22 H new ATOM 0 HB3 TRP A 2 5.935 -5.122 -5.462 1.00 2.22 H new ATOM 0 HD1 TRP A 2 8.041 -8.001 -3.947 1.00 3.26 H new ATOM 0 HE1 TRP A 2 9.152 -9.340 -5.857 1.00 4.23 H new ATOM 0 HE3 TRP A 2 6.558 -5.129 -7.900 1.00 4.51 H new ATOM 0 HZ2 TRP A 2 9.341 -9.161 -8.731 1.00 5.81 H new ATOM 0 HZ3 TRP A 2 7.211 -5.737 -10.211 1.00 5.76 H new ATOM 0 HH2 TRP A 2 8.602 -7.746 -10.631 1.00 6.35 H new ATOM 49 N CYS A 3 7.416 -4.550 -1.626 1.00 0.88 N ATOM 50 CA CYS A 3 7.722 -5.003 -0.232 1.00 0.99 C ATOM 51 C CYS A 3 6.426 -5.127 0.579 1.00 0.97 C ATOM 52 O CYS A 3 6.115 -6.179 1.107 1.00 1.35 O ATOM 53 CB CYS A 3 8.621 -3.915 0.369 1.00 1.57 C ATOM 54 SG CYS A 3 9.952 -3.491 -0.785 1.00 1.42 S ATOM 0 H CYS A 3 6.835 -3.714 -1.690 1.00 0.88 H new ATOM 0 HA CYS A 3 8.208 -5.979 -0.221 1.00 0.99 H new ATOM 0 HB2 CYS A 3 8.029 -3.028 0.594 1.00 1.57 H new ATOM 0 HB3 CYS A 3 9.044 -4.263 1.311 1.00 1.57 H new ATOM 59 N PHE A 4 5.674 -4.056 0.683 1.00 0.69 N ATOM 60 CA PHE A 4 4.398 -4.093 1.461 1.00 0.70 C ATOM 61 C PHE A 4 3.332 -3.242 0.759 1.00 0.61 C ATOM 62 O PHE A 4 3.410 -2.026 0.745 1.00 0.76 O ATOM 63 CB PHE A 4 4.761 -3.497 2.827 1.00 0.67 C ATOM 64 CG PHE A 4 3.635 -3.727 3.809 1.00 0.77 C ATOM 65 CD1 PHE A 4 3.518 -4.958 4.467 1.00 1.49 C ATOM 66 CD2 PHE A 4 2.713 -2.706 4.067 1.00 1.34 C ATOM 67 CE1 PHE A 4 2.479 -5.167 5.380 1.00 1.58 C ATOM 68 CE2 PHE A 4 1.674 -2.915 4.981 1.00 1.42 C ATOM 69 CZ PHE A 4 1.557 -4.145 5.638 1.00 1.05 C ATOM 0 H PHE A 4 5.892 -3.154 0.259 1.00 0.69 H new ATOM 0 HA PHE A 4 3.987 -5.099 1.552 1.00 0.70 H new ATOM 0 HB2 PHE A 4 5.678 -3.953 3.200 1.00 0.67 H new ATOM 0 HB3 PHE A 4 4.954 -2.429 2.727 1.00 0.67 H new ATOM 0 HD1 PHE A 4 4.230 -5.746 4.269 1.00 1.49 H new ATOM 0 HD2 PHE A 4 2.803 -1.756 3.560 1.00 1.34 H new ATOM 0 HE1 PHE A 4 2.388 -6.117 5.886 1.00 1.58 H new ATOM 0 HE2 PHE A 4 0.963 -2.127 5.179 1.00 1.42 H new ATOM 0 HZ PHE A 4 0.756 -4.306 6.344 1.00 1.05 H new ATOM 79 N ARG A 5 2.340 -3.871 0.173 1.00 0.72 N ATOM 80 CA ARG A 5 1.270 -3.098 -0.532 1.00 0.68 C ATOM 81 C ARG A 5 -0.106 -3.412 0.072 1.00 0.66 C ATOM 82 O ARG A 5 -0.545 -4.548 0.074 1.00 0.88 O ATOM 83 CB ARG A 5 1.343 -3.558 -1.993 1.00 0.98 C ATOM 84 CG ARG A 5 0.458 -2.659 -2.869 1.00 1.14 C ATOM 85 CD ARG A 5 1.333 -1.875 -3.856 1.00 1.37 C ATOM 86 NE ARG A 5 0.864 -0.458 -3.765 1.00 1.48 N ATOM 87 CZ ARG A 5 0.413 0.157 -4.829 1.00 2.41 C ATOM 88 NH1 ARG A 5 1.140 0.209 -5.917 1.00 3.17 N ATOM 89 NH2 ARG A 5 -0.762 0.728 -4.801 1.00 3.13 N ATOM 0 H ARG A 5 2.226 -4.884 0.153 1.00 0.72 H new ATOM 0 HA ARG A 5 1.411 -2.021 -0.439 1.00 0.68 H new ATOM 0 HB2 ARG A 5 2.374 -3.521 -2.344 1.00 0.98 H new ATOM 0 HB3 ARG A 5 1.016 -4.595 -2.074 1.00 0.98 H new ATOM 0 HG2 ARG A 5 -0.267 -3.265 -3.413 1.00 1.14 H new ATOM 0 HG3 ARG A 5 -0.108 -1.969 -2.243 1.00 1.14 H new ATOM 0 HD2 ARG A 5 2.388 -1.957 -3.596 1.00 1.37 H new ATOM 0 HD3 ARG A 5 1.224 -2.261 -4.870 1.00 1.37 H new ATOM 0 HE ARG A 5 0.896 0.031 -2.871 1.00 1.48 H new ATOM 0 HH11 ARG A 5 2.060 -0.230 -5.937 1.00 3.17 H new ATOM 0 HH12 ARG A 5 0.786 0.689 -6.744 1.00 3.17 H new ATOM 0 HH21 ARG A 5 -1.325 0.694 -3.951 1.00 3.13 H new ATOM 0 HH22 ARG A 5 -1.116 1.208 -5.629 1.00 3.13 H new ATOM 103 N VAL A 6 -0.792 -2.412 0.579 1.00 0.48 N ATOM 104 CA VAL A 6 -2.145 -2.650 1.179 1.00 0.55 C ATOM 105 C VAL A 6 -3.233 -2.123 0.234 1.00 0.47 C ATOM 106 O VAL A 6 -2.951 -1.393 -0.693 1.00 0.46 O ATOM 107 CB VAL A 6 -2.154 -1.860 2.498 1.00 0.56 C ATOM 108 CG1 VAL A 6 -3.379 -2.253 3.326 1.00 0.85 C ATOM 109 CG2 VAL A 6 -0.885 -2.167 3.300 1.00 0.61 C ATOM 0 H VAL A 6 -0.473 -1.443 0.603 1.00 0.48 H new ATOM 0 HA VAL A 6 -2.341 -3.710 1.344 1.00 0.55 H new ATOM 0 HB VAL A 6 -2.191 -0.794 2.271 1.00 0.56 H new ATOM 0 HG11 VAL A 6 -3.382 -1.691 4.260 1.00 0.85 H new ATOM 0 HG12 VAL A 6 -4.285 -2.028 2.764 1.00 0.85 H new ATOM 0 HG13 VAL A 6 -3.343 -3.320 3.545 1.00 0.85 H new ATOM 0 HG21 VAL A 6 -0.899 -1.603 4.233 1.00 0.61 H new ATOM 0 HG22 VAL A 6 -0.843 -3.234 3.521 1.00 0.61 H new ATOM 0 HG23 VAL A 6 -0.009 -1.883 2.717 1.00 0.61 H new ATOM 119 N CYS A 7 -4.473 -2.485 0.464 1.00 0.54 N ATOM 120 CA CYS A 7 -5.581 -1.995 -0.418 1.00 0.48 C ATOM 121 C CYS A 7 -6.901 -1.953 0.366 1.00 0.54 C ATOM 122 O CYS A 7 -7.279 -2.916 1.009 1.00 0.85 O ATOM 123 CB CYS A 7 -5.667 -3.006 -1.568 1.00 0.76 C ATOM 124 SG CYS A 7 -4.507 -2.540 -2.881 1.00 0.98 S ATOM 0 H CYS A 7 -4.766 -3.099 1.224 1.00 0.54 H new ATOM 0 HA CYS A 7 -5.396 -0.986 -0.786 1.00 0.48 H new ATOM 0 HB2 CYS A 7 -5.435 -4.007 -1.203 1.00 0.76 H new ATOM 0 HB3 CYS A 7 -6.683 -3.038 -1.962 1.00 0.76 H new ATOM 129 N TYR A 8 -7.598 -0.841 0.325 1.00 0.49 N ATOM 130 CA TYR A 8 -8.891 -0.726 1.072 1.00 0.70 C ATOM 131 C TYR A 8 -10.020 -0.272 0.142 1.00 0.57 C ATOM 132 O TYR A 8 -9.803 -0.109 -1.041 1.00 0.42 O ATOM 133 CB TYR A 8 -8.636 0.348 2.137 1.00 0.87 C ATOM 134 CG TYR A 8 -9.700 0.254 3.204 1.00 1.19 C ATOM 135 CD1 TYR A 8 -10.173 -0.997 3.605 1.00 1.91 C ATOM 136 CD2 TYR A 8 -10.233 1.413 3.770 1.00 1.71 C ATOM 137 CE1 TYR A 8 -11.176 -1.089 4.562 1.00 2.16 C ATOM 138 CE2 TYR A 8 -11.239 1.320 4.735 1.00 1.94 C ATOM 139 CZ TYR A 8 -11.714 0.068 5.130 1.00 1.82 C ATOM 140 OH TYR A 8 -12.708 -0.026 6.083 1.00 2.13 O ATOM 0 H TYR A 8 -7.326 -0.007 -0.195 1.00 0.49 H new ATOM 0 HA TYR A 8 -9.195 -1.681 1.500 1.00 0.70 H new ATOM 0 HB2 TYR A 8 -7.649 0.212 2.578 1.00 0.87 H new ATOM 0 HB3 TYR A 8 -8.648 1.338 1.682 1.00 0.87 H new ATOM 0 HD1 TYR A 8 -9.758 -1.895 3.171 1.00 1.91 H new ATOM 0 HD2 TYR A 8 -9.868 2.382 3.462 1.00 1.71 H new ATOM 0 HE1 TYR A 8 -11.541 -2.058 4.868 1.00 2.16 H new ATOM 0 HE2 TYR A 8 -11.649 2.217 5.175 1.00 1.94 H new ATOM 0 HH TYR A 8 -12.968 0.873 6.374 1.00 2.13 H new ATOM 150 N ARG A 9 -11.220 -0.079 0.697 1.00 0.74 N ATOM 151 CA ARG A 9 -12.432 0.379 -0.092 1.00 0.68 C ATOM 152 C ARG A 9 -12.076 0.807 -1.521 1.00 0.47 C ATOM 153 O ARG A 9 -12.494 0.201 -2.489 1.00 0.58 O ATOM 154 CB ARG A 9 -13.038 1.606 0.649 1.00 0.84 C ATOM 155 CG ARG A 9 -12.229 2.062 1.869 1.00 1.08 C ATOM 156 CD ARG A 9 -11.161 3.095 1.467 1.00 1.71 C ATOM 157 NE ARG A 9 -11.900 4.198 0.787 1.00 2.33 N ATOM 158 CZ ARG A 9 -12.332 5.220 1.479 1.00 3.17 C ATOM 159 NH1 ARG A 9 -13.523 5.187 2.020 1.00 3.79 N ATOM 160 NH2 ARG A 9 -11.570 6.273 1.632 1.00 3.87 N ATOM 0 H ARG A 9 -11.407 -0.225 1.689 1.00 0.74 H new ATOM 0 HA ARG A 9 -13.131 -0.455 -0.162 1.00 0.68 H new ATOM 0 HB2 ARG A 9 -13.118 2.437 -0.052 1.00 0.84 H new ATOM 0 HB3 ARG A 9 -14.051 1.360 0.969 1.00 0.84 H new ATOM 0 HG2 ARG A 9 -12.898 2.496 2.612 1.00 1.08 H new ATOM 0 HG3 ARG A 9 -11.750 1.201 2.335 1.00 1.08 H new ATOM 0 HD2 ARG A 9 -10.625 3.464 2.341 1.00 1.71 H new ATOM 0 HD3 ARG A 9 -10.419 2.653 0.802 1.00 1.71 H new ATOM 0 HE ARG A 9 -12.068 4.155 -0.218 1.00 2.33 H new ATOM 0 HH11 ARG A 9 -14.114 4.364 1.902 1.00 3.79 H new ATOM 0 HH12 ARG A 9 -13.860 5.984 2.560 1.00 3.79 H new ATOM 0 HH21 ARG A 9 -10.641 6.296 1.212 1.00 3.87 H new ATOM 0 HH22 ARG A 9 -11.905 7.071 2.171 1.00 3.87 H new ATOM 174 N GLY A 10 -11.298 1.849 -1.637 1.00 0.45 N ATOM 175 CA GLY A 10 -10.879 2.353 -2.981 1.00 0.61 C ATOM 176 C GLY A 10 -9.543 3.094 -2.853 1.00 0.75 C ATOM 177 O GLY A 10 -9.354 4.150 -3.428 1.00 1.04 O ATOM 0 H GLY A 10 -10.929 2.381 -0.849 1.00 0.45 H new ATOM 0 HA2 GLY A 10 -10.781 1.522 -3.679 1.00 0.61 H new ATOM 0 HA3 GLY A 10 -11.640 3.020 -3.385 1.00 0.61 H new ATOM 181 N ILE A 11 -8.618 2.546 -2.098 1.00 0.67 N ATOM 182 CA ILE A 11 -7.289 3.208 -1.916 1.00 0.87 C ATOM 183 C ILE A 11 -6.249 2.165 -1.476 1.00 0.69 C ATOM 184 O ILE A 11 -6.492 1.380 -0.581 1.00 0.61 O ATOM 185 CB ILE A 11 -7.529 4.281 -0.831 1.00 1.07 C ATOM 186 CG1 ILE A 11 -6.434 5.358 -0.908 1.00 1.36 C ATOM 187 CG2 ILE A 11 -7.547 3.655 0.572 1.00 0.98 C ATOM 188 CD1 ILE A 11 -5.071 4.763 -0.539 1.00 1.21 C ATOM 0 H ILE A 11 -8.729 1.664 -1.598 1.00 0.67 H new ATOM 0 HA ILE A 11 -6.902 3.658 -2.830 1.00 0.87 H new ATOM 0 HB ILE A 11 -8.502 4.738 -1.014 1.00 1.07 H new ATOM 0 HG12 ILE A 11 -6.395 5.775 -1.914 1.00 1.36 H new ATOM 0 HG13 ILE A 11 -6.674 6.179 -0.232 1.00 1.36 H new ATOM 0 HG21 ILE A 11 -7.718 4.433 1.316 1.00 0.98 H new ATOM 0 HG22 ILE A 11 -8.346 2.916 0.630 1.00 0.98 H new ATOM 0 HG23 ILE A 11 -6.590 3.171 0.767 1.00 0.98 H new ATOM 0 HD11 ILE A 11 -4.307 5.538 -0.599 1.00 1.21 H new ATOM 0 HD12 ILE A 11 -5.109 4.368 0.476 1.00 1.21 H new ATOM 0 HD13 ILE A 11 -4.826 3.958 -1.232 1.00 1.21 H new ATOM 200 N CYS A 12 -5.097 2.143 -2.104 1.00 0.80 N ATOM 201 CA CYS A 12 -4.057 1.138 -1.716 1.00 0.65 C ATOM 202 C CYS A 12 -2.812 1.824 -1.145 1.00 0.74 C ATOM 203 O CYS A 12 -2.723 3.037 -1.088 1.00 0.99 O ATOM 204 CB CYS A 12 -3.717 0.384 -3.003 1.00 0.87 C ATOM 205 SG CYS A 12 -5.101 -0.695 -3.457 1.00 0.96 S ATOM 0 H CYS A 12 -4.834 2.772 -2.862 1.00 0.80 H new ATOM 0 HA CYS A 12 -4.421 0.468 -0.937 1.00 0.65 H new ATOM 0 HB2 CYS A 12 -3.514 1.090 -3.808 1.00 0.87 H new ATOM 0 HB3 CYS A 12 -2.812 -0.207 -2.862 1.00 0.87 H new ATOM 210 N TYR A 13 -1.856 1.044 -0.709 1.00 0.60 N ATOM 211 CA TYR A 13 -0.610 1.621 -0.119 1.00 0.72 C ATOM 212 C TYR A 13 0.632 0.905 -0.652 1.00 0.68 C ATOM 213 O TYR A 13 0.587 -0.257 -0.992 1.00 0.65 O ATOM 214 CB TYR A 13 -0.748 1.380 1.384 1.00 0.69 C ATOM 215 CG TYR A 13 -0.922 2.699 2.086 1.00 1.01 C ATOM 216 CD1 TYR A 13 0.160 3.576 2.196 1.00 1.62 C ATOM 217 CD2 TYR A 13 -2.165 3.045 2.621 1.00 1.61 C ATOM 218 CE1 TYR A 13 0.001 4.804 2.844 1.00 1.86 C ATOM 219 CE2 TYR A 13 -2.329 4.274 3.270 1.00 1.86 C ATOM 220 CZ TYR A 13 -1.245 5.155 3.382 1.00 1.65 C ATOM 221 OH TYR A 13 -1.405 6.368 4.021 1.00 1.97 O ATOM 0 H TYR A 13 -1.885 0.025 -0.737 1.00 0.60 H new ATOM 0 HA TYR A 13 -0.493 2.675 -0.369 1.00 0.72 H new ATOM 0 HB2 TYR A 13 -1.603 0.734 1.583 1.00 0.69 H new ATOM 0 HB3 TYR A 13 0.135 0.867 1.764 1.00 0.69 H new ATOM 0 HD1 TYR A 13 1.119 3.305 1.780 1.00 1.62 H new ATOM 0 HD2 TYR A 13 -2.999 2.364 2.534 1.00 1.61 H new ATOM 0 HE1 TYR A 13 0.837 5.482 2.930 1.00 1.86 H new ATOM 0 HE2 TYR A 13 -3.290 4.543 3.684 1.00 1.86 H new ATOM 0 HH TYR A 13 -2.330 6.454 4.334 1.00 1.97 H new ATOM 231 N ARG A 14 1.742 1.598 -0.717 1.00 0.82 N ATOM 232 CA ARG A 14 3.011 0.976 -1.217 1.00 0.84 C ATOM 233 C ARG A 14 4.203 1.486 -0.395 1.00 0.88 C ATOM 234 O ARG A 14 4.572 2.644 -0.476 1.00 1.16 O ATOM 235 CB ARG A 14 3.162 1.390 -2.697 1.00 1.22 C ATOM 236 CG ARG A 14 2.389 2.683 -2.997 1.00 1.67 C ATOM 237 CD ARG A 14 2.485 3.003 -4.493 1.00 2.43 C ATOM 238 NE ARG A 14 1.131 3.503 -4.875 1.00 3.05 N ATOM 239 CZ ARG A 14 0.991 4.272 -5.922 1.00 3.85 C ATOM 240 NH1 ARG A 14 1.274 5.547 -5.841 1.00 4.50 N ATOM 241 NH2 ARG A 14 0.565 3.767 -7.051 1.00 4.38 N ATOM 0 H ARG A 14 1.825 2.577 -0.443 1.00 0.82 H new ATOM 0 HA ARG A 14 2.981 -0.109 -1.121 1.00 0.84 H new ATOM 0 HB2 ARG A 14 4.217 1.532 -2.931 1.00 1.22 H new ATOM 0 HB3 ARG A 14 2.798 0.589 -3.340 1.00 1.22 H new ATOM 0 HG2 ARG A 14 1.345 2.571 -2.705 1.00 1.67 H new ATOM 0 HG3 ARG A 14 2.797 3.507 -2.411 1.00 1.67 H new ATOM 0 HD2 ARG A 14 3.251 3.754 -4.686 1.00 2.43 H new ATOM 0 HD3 ARG A 14 2.754 2.117 -5.068 1.00 2.43 H new ATOM 0 HE ARG A 14 0.316 3.244 -4.319 1.00 3.05 H new ATOM 0 HH11 ARG A 14 1.604 5.941 -4.960 1.00 4.50 H new ATOM 0 HH12 ARG A 14 1.164 6.147 -6.659 1.00 4.50 H new ATOM 0 HH21 ARG A 14 0.342 2.774 -7.114 1.00 4.38 H new ATOM 0 HH22 ARG A 14 0.455 4.367 -7.869 1.00 4.38 H new ATOM 255 N ARG A 15 4.803 0.628 0.395 1.00 0.75 N ATOM 256 CA ARG A 15 5.973 1.052 1.227 1.00 0.95 C ATOM 257 C ARG A 15 7.056 -0.034 1.218 1.00 0.66 C ATOM 258 O ARG A 15 6.773 -1.204 1.404 1.00 0.66 O ATOM 259 CB ARG A 15 5.413 1.240 2.641 1.00 1.26 C ATOM 260 CG ARG A 15 6.353 2.141 3.447 1.00 1.91 C ATOM 261 CD ARG A 15 6.318 1.735 4.925 1.00 2.42 C ATOM 262 NE ARG A 15 5.446 2.748 5.586 1.00 2.90 N ATOM 263 CZ ARG A 15 4.520 2.367 6.425 1.00 3.65 C ATOM 264 NH1 ARG A 15 3.416 1.824 5.979 1.00 4.29 N ATOM 265 NH2 ARG A 15 4.697 2.532 7.711 1.00 4.20 N ATOM 0 H ARG A 15 4.532 -0.350 0.499 1.00 0.75 H new ATOM 0 HA ARG A 15 6.436 1.963 0.848 1.00 0.95 H new ATOM 0 HB2 ARG A 15 4.419 1.684 2.594 1.00 1.26 H new ATOM 0 HB3 ARG A 15 5.308 0.273 3.133 1.00 1.26 H new ATOM 0 HG2 ARG A 15 7.369 2.060 3.062 1.00 1.91 H new ATOM 0 HG3 ARG A 15 6.054 3.184 3.339 1.00 1.91 H new ATOM 0 HD2 ARG A 15 5.917 0.729 5.048 1.00 2.42 H new ATOM 0 HD3 ARG A 15 7.319 1.734 5.357 1.00 2.42 H new ATOM 0 HE ARG A 15 5.573 3.740 5.383 1.00 2.90 H new ATOM 0 HH11 ARG A 15 3.278 1.698 4.976 1.00 4.29 H new ATOM 0 HH12 ARG A 15 2.693 1.527 6.634 1.00 4.29 H new ATOM 0 HH21 ARG A 15 5.557 2.958 8.057 1.00 4.20 H new ATOM 0 HH22 ARG A 15 3.975 2.235 8.367 1.00 4.20 H new ATOM 279 N CYS A 16 8.293 0.349 1.005 1.00 0.80 N ATOM 280 CA CYS A 16 9.403 -0.655 0.983 1.00 0.79 C ATOM 281 C CYS A 16 10.407 -0.374 2.109 1.00 0.85 C ATOM 282 O CYS A 16 10.557 0.751 2.552 1.00 1.62 O ATOM 283 CB CYS A 16 10.071 -0.487 -0.386 1.00 1.15 C ATOM 284 SG CYS A 16 9.394 -1.703 -1.545 1.00 1.67 S ATOM 0 H CYS A 16 8.581 1.314 0.845 1.00 0.80 H new ATOM 0 HA CYS A 16 9.036 -1.670 1.136 1.00 0.79 H new ATOM 0 HB2 CYS A 16 9.903 0.522 -0.763 1.00 1.15 H new ATOM 0 HB3 CYS A 16 11.149 -0.618 -0.294 1.00 1.15 H new ATOM 289 N ARG A 17 11.095 -1.392 2.568 1.00 1.20 N ATOM 290 CA ARG A 17 12.097 -1.200 3.663 1.00 1.46 C ATOM 291 C ARG A 17 13.504 -1.555 3.162 1.00 2.28 C ATOM 292 O ARG A 17 14.418 -0.760 3.262 1.00 2.98 O ATOM 293 CB ARG A 17 11.665 -2.159 4.778 1.00 2.41 C ATOM 294 CG ARG A 17 10.651 -1.464 5.691 1.00 3.04 C ATOM 295 CD ARG A 17 10.885 -1.897 7.141 1.00 4.06 C ATOM 296 NE ARG A 17 10.137 -0.905 7.965 1.00 4.96 N ATOM 297 CZ ARG A 17 9.145 -1.297 8.722 1.00 5.77 C ATOM 298 NH1 ARG A 17 7.931 -1.342 8.236 1.00 6.34 N ATOM 299 NH2 ARG A 17 9.368 -1.642 9.964 1.00 6.34 N ATOM 0 H ARG A 17 11.005 -2.350 2.230 1.00 1.20 H new ATOM 0 HA ARG A 17 12.133 -0.167 4.010 1.00 1.46 H new ATOM 0 HB2 ARG A 17 11.225 -3.058 4.347 1.00 2.41 H new ATOM 0 HB3 ARG A 17 12.533 -2.475 5.356 1.00 2.41 H new ATOM 0 HG2 ARG A 17 10.749 -0.382 5.603 1.00 3.04 H new ATOM 0 HG3 ARG A 17 9.636 -1.718 5.384 1.00 3.04 H new ATOM 0 HD2 ARG A 17 10.520 -2.909 7.314 1.00 4.06 H new ATOM 0 HD3 ARG A 17 11.947 -1.894 7.387 1.00 4.06 H new ATOM 0 HE ARG A 17 10.399 0.080 7.938 1.00 4.96 H new ATOM 0 HH11 ARG A 17 7.759 -1.072 7.268 1.00 6.34 H new ATOM 0 HH12 ARG A 17 7.157 -1.648 8.825 1.00 6.34 H new ATOM 0 HH21 ARG A 17 10.315 -1.605 10.341 1.00 6.34 H new ATOM 0 HH22 ARG A 17 8.595 -1.948 10.555 1.00 6.34 H new HETATM 313 N NH2 A 18 13.719 -2.726 2.623 1.00 2.93 N TER 316 NH2 A 18 CONECT 54 284 CONECT 124 205 CONECT 205 124 CONECT 284 54 CONECT 291 313 CONECT 313 291 314 315 CONECT 314 313 CONECT 315 313 END