USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 133 hydrogens (6 hets) HEADER METAL BINDING PROTEIN 20-NOV-03 1V50 TITLE SOLUTION STRUCTURE OF PHOSPHORYLATED N-TERMINAL FRAGMENT OF TITLE 2 S100C/A11 PROTEIN COMPND MOL_ID: 1; COMPND 2 MOLECULE: CALGIZZARIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: N-TERMINAL FRAGMENT; COMPND 5 SYNONYM: S100C PROTEIN, MLN 70, S100C/A11; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE SEQUENCE OF THE PEPTIDE WAS CHEMICALLY SOURCE 4 SYNTHESIZED. THE SEQUENCE OF THE PEPTIDE IS NATURALLY SOURCE 5 FOUND IN HOMO SAPIENS (HUMAN) KEYWDS ALPHA-HELIX, METAL BINDING PROTEIN EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR T.KOUNO,M.MIZUGUCHI,M.SAKAGUCHI,E.MAKINO,N.HUH,K.KAWANO REVDAT 2 24-FEB-09 1V50 1 VERSN REVDAT 1 22-MAR-05 1V50 0 JRNL AUTH T.KOUNO,M.MIZUGUCHI,M.SAKAGUCHI,E.MAKINO,N.HUH, JRNL AUTH 2 K.KAWANO JRNL TITL STUDY ON STRUCTURE-ACTIVITY RELATIONSHIP BETWEEN JRNL TITL 2 THE N-TERMINAL REGION OF S100C PROTEIN AND ITS JRNL TITL 3 FUNCTION JRNL REF PEPTIDE SCIENCE V. 40 319 2003 JRNL REFN ISSN 1344-7661 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 1V50 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 25-NOV-03. REMARK 100 THE RCSB ID CODE IS RCSB006213. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 293 REMARK 210 PH : 7.0 REMARK 210 IONIC STRENGTH : 0.12 REMARK 210 PRESSURE : 1ATM REMARK 210 SAMPLE CONTENTS : 2.0MM PEPTIDE, 20MM PHOSPHATE REMARK 210 BUFFER NA, 5MM DITHIOTHREITOL, REMARK 210 50% H2O, 50% TRIFLUOROETHANOL- REMARK 210 D3; 2.0MM PEPTIDE, 20MM REMARK 210 PHOSPHATE BUFFER NA, 5MM REMARK 210 DITHIOTHREITOL, 50% D2O, 50% REMARK 210 TRIFLUOROETHANOL-D3 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY 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 : NMRPIPE 2.2, PIPP 4.3.2 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 : 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 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 RES C SSSEQI REMARK 465 MET A -1 REMARK 465 ALA A 0 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 SER A 3 -63.11 71.19 REMARK 500 SER A 4 89.87 59.17 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 10 0.32 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1V4Z RELATED DB: PDB REMARK 900 THE SAME PROTEIN DBREF 1V50 A -1 17 UNP P31949 S10AB_HUMAN 1 19 SEQADV 1V50 TPO A 8 UNP P31949 THR 10 MODIFIED RESIDUE SEQRES 1 A 19 MET ALA LYS ILE SER SER PRO THR GLU TPO GLU ARG CYS SEQRES 2 A 19 ILE GLU SER LEU ILE ALA MODRES 1V50 TPO A 8 THR PHOSPHOTHREONINE HET TPO A 8 17 HETNAM TPO PHOSPHOTHREONINE HETSYN TPO PHOSPHONOTHREONINE FORMUL 1 TPO C4 H10 N O6 P HELIX 1 1 GLU A 7 ALA A 17 1 11 LINK C GLU A 7 N TPO A 8 1555 1555 1.32 LINK C TPO A 8 N GLU A 9 1555 1555 1.32 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 NoAdj-H: A 8 TPO H2 : A 8 TPO N : A 7 GLU C :(H bumps) USER MOD Set 1.1: A 4 SER OG : rot -68:sc= 0.308 USER MOD Set 1.2: A 6 THR OG1 : rot 180:sc= 0.398 USER MOD Single : A 1 LYS N :NH3+ 145:sc= -0.0776 (180deg=-0.791) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -92:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -15.419 1.749 -4.803 1.00 4.10 N ATOM 2 CA LYS A 1 -14.899 3.083 -4.357 1.00 3.69 C ATOM 3 C LYS A 1 -14.506 3.048 -2.868 1.00 2.85 C ATOM 4 O LYS A 1 -14.750 3.986 -2.130 1.00 3.20 O ATOM 5 CB LYS A 1 -16.049 4.077 -4.602 1.00 4.42 C ATOM 6 CG LYS A 1 -17.289 3.674 -3.789 1.00 5.16 C ATOM 7 CD LYS A 1 -17.696 4.826 -2.865 1.00 6.00 C ATOM 8 CE LYS A 1 -19.213 4.800 -2.651 1.00 6.70 C ATOM 9 NZ LYS A 1 -19.455 5.669 -1.463 1.00 7.47 N ATOM 0 H1 LYS A 1 -16.174 1.888 -5.505 1.00 4.10 H new ATOM 0 H2 LYS A 1 -14.646 1.200 -5.230 1.00 4.10 H new ATOM 0 H3 LYS A 1 -15.798 1.233 -3.984 1.00 4.10 H new ATOM 0 HA LYS A 1 -14.000 3.369 -4.904 1.00 3.69 H new ATOM 0 HB2 LYS A 1 -15.734 5.083 -4.323 1.00 4.42 H new ATOM 0 HB3 LYS A 1 -16.295 4.103 -5.663 1.00 4.42 H new ATOM 0 HG2 LYS A 1 -18.111 3.425 -4.460 1.00 5.16 H new ATOM 0 HG3 LYS A 1 -17.076 2.781 -3.201 1.00 5.16 H new ATOM 0 HD2 LYS A 1 -17.182 4.737 -1.908 1.00 6.00 H new ATOM 0 HD3 LYS A 1 -17.396 5.779 -3.301 1.00 6.00 H new ATOM 0 HE2 LYS A 1 -19.741 5.175 -3.528 1.00 6.70 H new ATOM 0 HE3 LYS A 1 -19.569 3.785 -2.475 1.00 6.70 H new ATOM 0 HZ1 LYS A 1 -20.474 5.699 -1.257 1.00 7.47 H new ATOM 0 HZ2 LYS A 1 -18.947 5.284 -0.642 1.00 7.47 H new ATOM 0 HZ3 LYS A 1 -19.114 6.631 -1.661 1.00 7.47 H new ATOM 23 N ILE A 2 -13.894 1.973 -2.425 1.00 2.47 N ATOM 24 CA ILE A 2 -13.480 1.856 -1.010 1.00 2.59 C ATOM 25 C ILE A 2 -12.317 2.803 -0.683 1.00 2.44 C ATOM 26 O ILE A 2 -12.109 3.164 0.460 1.00 3.17 O ATOM 27 CB ILE A 2 -13.060 0.391 -0.905 1.00 3.42 C ATOM 28 CG1 ILE A 2 -12.989 -0.009 0.543 1.00 4.14 C ATOM 29 CG2 ILE A 2 -11.682 0.175 -1.549 1.00 4.27 C ATOM 30 CD1 ILE A 2 -14.399 -0.211 1.105 1.00 5.01 C ATOM 0 H ILE A 2 -13.665 1.164 -3.003 1.00 2.47 H new ATOM 0 HA ILE A 2 -14.265 2.130 -0.306 1.00 2.59 H new ATOM 0 HB ILE A 2 -13.797 -0.218 -1.428 1.00 3.42 H new ATOM 0 HG12 ILE A 2 -12.413 -0.929 0.646 1.00 4.14 H new ATOM 0 HG13 ILE A 2 -12.468 0.759 1.115 1.00 4.14 H new ATOM 0 HG21 ILE A 2 -11.401 -0.875 -1.464 1.00 4.27 H new ATOM 0 HG22 ILE A 2 -11.724 0.455 -2.602 1.00 4.27 H new ATOM 0 HG23 ILE A 2 -10.941 0.791 -1.039 1.00 4.27 H new ATOM 0 HD11 ILE A 2 -14.335 -0.500 2.154 1.00 5.01 H new ATOM 0 HD12 ILE A 2 -14.962 0.719 1.019 1.00 5.01 H new ATOM 0 HD13 ILE A 2 -14.906 -0.995 0.543 1.00 5.01 H new ATOM 42 N SER A 3 -11.571 3.190 -1.688 1.00 2.29 N ATOM 43 CA SER A 3 -10.395 4.113 -1.509 1.00 3.00 C ATOM 44 C SER A 3 -9.238 3.392 -0.798 1.00 2.65 C ATOM 45 O SER A 3 -8.175 3.225 -1.365 1.00 3.35 O ATOM 46 CB SER A 3 -10.898 5.302 -0.681 1.00 3.80 C ATOM 47 OG SER A 3 -10.628 6.508 -1.383 1.00 4.16 O ATOM 0 H SER A 3 -11.729 2.899 -2.653 1.00 2.29 H new ATOM 0 HA SER A 3 -10.007 4.447 -2.471 1.00 3.00 H new ATOM 0 HB2 SER A 3 -11.968 5.206 -0.497 1.00 3.80 H new ATOM 0 HB3 SER A 3 -10.408 5.316 0.292 1.00 3.80 H new ATOM 0 HG SER A 3 -10.949 7.271 -0.858 1.00 4.16 H new ATOM 53 N SER A 4 -9.440 2.965 0.433 1.00 2.03 N ATOM 54 CA SER A 4 -8.365 2.250 1.199 1.00 2.09 C ATOM 55 C SER A 4 -7.114 3.137 1.342 1.00 1.62 C ATOM 56 O SER A 4 -6.226 3.099 0.509 1.00 1.93 O ATOM 57 CB SER A 4 -8.055 0.983 0.393 1.00 3.00 C ATOM 58 OG SER A 4 -7.487 0.007 1.256 1.00 3.69 O ATOM 0 H SER A 4 -10.315 3.084 0.943 1.00 2.03 H new ATOM 0 HA SER A 4 -8.685 2.007 2.212 1.00 2.09 H new ATOM 0 HB2 SER A 4 -8.966 0.596 -0.063 1.00 3.00 H new ATOM 0 HB3 SER A 4 -7.365 1.214 -0.419 1.00 3.00 H new ATOM 0 HG SER A 4 -6.596 0.301 1.540 1.00 3.69 H new ATOM 64 N PRO A 5 -7.084 3.908 2.409 1.00 1.90 N ATOM 65 CA PRO A 5 -5.932 4.813 2.674 1.00 2.41 C ATOM 66 C PRO A 5 -4.737 4.054 3.293 1.00 2.37 C ATOM 67 O PRO A 5 -3.915 4.640 3.973 1.00 3.03 O ATOM 68 CB PRO A 5 -6.499 5.815 3.676 1.00 3.44 C ATOM 69 CG PRO A 5 -7.616 5.097 4.370 1.00 3.55 C ATOM 70 CD PRO A 5 -8.116 4.013 3.449 1.00 2.69 C ATOM 0 HA PRO A 5 -5.547 5.272 1.763 1.00 2.41 H new ATOM 0 HB2 PRO A 5 -5.736 6.134 4.386 1.00 3.44 H new ATOM 0 HB3 PRO A 5 -6.861 6.711 3.173 1.00 3.44 H new ATOM 0 HG2 PRO A 5 -7.268 4.668 5.310 1.00 3.55 H new ATOM 0 HG3 PRO A 5 -8.421 5.790 4.615 1.00 3.55 H new ATOM 0 HD2 PRO A 5 -8.243 3.069 3.979 1.00 2.69 H new ATOM 0 HD3 PRO A 5 -9.085 4.271 3.022 1.00 2.69 H new ATOM 78 N THR A 6 -4.630 2.763 3.068 1.00 2.17 N ATOM 79 CA THR A 6 -3.489 1.985 3.645 1.00 2.67 C ATOM 80 C THR A 6 -2.231 2.166 2.779 1.00 1.95 C ATOM 81 O THR A 6 -1.969 1.387 1.881 1.00 2.37 O ATOM 82 CB THR A 6 -3.943 0.518 3.644 1.00 3.65 C ATOM 83 OG1 THR A 6 -4.722 0.245 2.483 1.00 4.01 O ATOM 84 CG2 THR A 6 -4.773 0.254 4.898 1.00 4.11 C ATOM 0 H THR A 6 -5.285 2.217 2.509 1.00 2.17 H new ATOM 0 HA THR A 6 -3.235 2.322 4.650 1.00 2.67 H new ATOM 0 HB THR A 6 -3.068 -0.132 3.636 1.00 3.65 H new ATOM 0 HG1 THR A 6 -5.005 -0.693 2.492 1.00 4.01 H new ATOM 0 HG21 THR A 6 -5.100 -0.786 4.906 1.00 4.11 H new ATOM 0 HG22 THR A 6 -4.168 0.451 5.783 1.00 4.11 H new ATOM 0 HG23 THR A 6 -5.645 0.908 4.902 1.00 4.11 H new ATOM 92 N GLU A 7 -1.450 3.190 3.042 1.00 1.49 N ATOM 93 CA GLU A 7 -0.207 3.423 2.236 1.00 1.78 C ATOM 94 C GLU A 7 0.884 2.398 2.592 1.00 1.43 C ATOM 95 O GLU A 7 1.860 2.262 1.877 1.00 1.47 O ATOM 96 CB GLU A 7 0.250 4.838 2.599 1.00 2.66 C ATOM 97 CG GLU A 7 -0.568 5.863 1.806 1.00 3.55 C ATOM 98 CD GLU A 7 -1.069 6.962 2.745 1.00 4.51 C ATOM 99 OE1 GLU A 7 -2.134 6.788 3.315 1.00 4.97 O ATOM 100 OE2 GLU A 7 -0.380 7.961 2.878 1.00 5.12 O ATOM 0 H GLU A 7 -1.620 3.874 3.780 1.00 1.49 H new ATOM 0 HA GLU A 7 -0.397 3.314 1.168 1.00 1.78 H new ATOM 0 HB2 GLU A 7 0.126 5.008 3.668 1.00 2.66 H new ATOM 0 HB3 GLU A 7 1.311 4.956 2.379 1.00 2.66 H new ATOM 0 HG2 GLU A 7 0.044 6.298 1.016 1.00 3.55 H new ATOM 0 HG3 GLU A 7 -1.412 5.372 1.322 1.00 3.55 H new HETATM 107 N TPO A 8 0.733 1.677 3.685 1.00 1.84 N HETATM 108 CA TPO A 8 1.762 0.668 4.074 1.00 2.51 C HETATM 109 CB TPO A 8 1.248 0.033 5.373 1.00 3.60 C HETATM 110 CG2 TPO A 8 2.334 -0.866 5.940 1.00 4.57 C HETATM 111 OG1 TPO A 8 0.934 1.052 6.316 1.00 4.04 O HETATM 112 P TPO A 8 -0.453 0.930 7.158 1.00 4.74 P HETATM 113 O1P TPO A 8 -0.172 1.599 8.561 1.00 5.27 O HETATM 114 O2P TPO A 8 -0.806 -0.622 7.313 1.00 5.23 O HETATM 115 O3P TPO A 8 -1.547 1.762 6.319 1.00 5.10 O HETATM 116 C TPO A 8 1.927 -0.396 2.976 1.00 2.05 C HETATM 117 O TPO A 8 3.020 -0.866 2.733 1.00 2.26 O HETATM 0 HG23 TPO A 8 2.575 -1.646 5.217 1.00 4.57 H new HETATM 0 HG22 TPO A 8 3.226 -0.274 6.146 1.00 4.57 H new HETATM 0 HG21 TPO A 8 1.981 -1.324 6.864 1.00 4.57 H new HETATM 0 HB TPO A 8 0.350 -0.550 5.168 1.00 3.60 H new HETATM 0 HA TPO A 8 2.741 1.127 4.211 1.00 2.51 H new HETATM 0 H TPO A 8 -0.096 1.809 4.264 1.00 1.84 H new ATOM 124 N GLU A 9 0.859 -0.770 2.304 1.00 1.97 N ATOM 125 CA GLU A 9 0.975 -1.796 1.216 1.00 2.50 C ATOM 126 C GLU A 9 1.774 -1.234 0.028 1.00 1.87 C ATOM 127 O GLU A 9 2.363 -1.977 -0.734 1.00 2.19 O ATOM 128 CB GLU A 9 -0.469 -2.135 0.806 1.00 3.48 C ATOM 129 CG GLU A 9 -1.131 -0.937 0.107 1.00 4.09 C ATOM 130 CD GLU A 9 -1.425 -1.289 -1.355 1.00 5.19 C ATOM 131 OE1 GLU A 9 -0.486 -1.350 -2.133 1.00 5.61 O ATOM 132 OE2 GLU A 9 -2.586 -1.489 -1.673 1.00 5.87 O ATOM 0 H GLU A 9 -0.082 -0.410 2.462 1.00 1.97 H new ATOM 0 HA GLU A 9 1.507 -2.686 1.552 1.00 2.50 H new ATOM 0 HB2 GLU A 9 -0.470 -2.997 0.139 1.00 3.48 H new ATOM 0 HB3 GLU A 9 -1.047 -2.413 1.687 1.00 3.48 H new ATOM 0 HG2 GLU A 9 -2.055 -0.670 0.620 1.00 4.09 H new ATOM 0 HG3 GLU A 9 -0.476 -0.067 0.157 1.00 4.09 H new ATOM 139 N ARG A 10 1.805 0.071 -0.126 1.00 1.52 N ATOM 140 CA ARG A 10 2.572 0.685 -1.252 1.00 2.15 C ATOM 141 C ARG A 10 4.048 0.832 -0.863 1.00 1.75 C ATOM 142 O ARG A 10 4.931 0.532 -1.643 1.00 2.08 O ATOM 143 CB ARG A 10 1.931 2.057 -1.471 1.00 3.04 C ATOM 144 CG ARG A 10 0.674 1.898 -2.327 1.00 3.94 C ATOM 145 CD ARG A 10 1.016 2.136 -3.801 1.00 5.16 C ATOM 146 NE ARG A 10 -0.300 2.249 -4.493 1.00 6.06 N ATOM 147 CZ ARG A 10 -0.975 1.171 -4.801 1.00 6.46 C ATOM 148 NH1 ARG A 10 -0.704 0.524 -5.905 1.00 6.91 N ATOM 149 NH2 ARG A 10 -1.921 0.743 -4.004 1.00 6.74 N ATOM 0 H ARG A 10 1.329 0.736 0.484 1.00 1.52 H new ATOM 0 HA ARG A 10 2.540 0.077 -2.156 1.00 2.15 H new ATOM 0 HB2 ARG A 10 1.677 2.509 -0.512 1.00 3.04 H new ATOM 0 HB3 ARG A 10 2.637 2.727 -1.962 1.00 3.04 H new ATOM 0 HG2 ARG A 10 0.259 0.899 -2.197 1.00 3.94 H new ATOM 0 HG3 ARG A 10 -0.090 2.605 -2.003 1.00 3.94 H new ATOM 0 HD2 ARG A 10 1.607 3.043 -3.927 1.00 5.16 H new ATOM 0 HD3 ARG A 10 1.605 1.313 -4.207 1.00 5.16 H new ATOM 0 HE ARG A 10 -0.675 3.168 -4.727 1.00 6.06 H new ATOM 0 HH11 ARG A 10 0.033 0.860 -6.525 1.00 6.91 H new ATOM 0 HH12 ARG A 10 -1.230 -0.316 -6.146 1.00 6.91 H new ATOM 0 HH21 ARG A 10 -2.131 1.250 -3.144 1.00 6.74 H new ATOM 0 HH22 ARG A 10 -2.448 -0.097 -4.243 1.00 6.74 H new ATOM 163 N CYS A 11 4.317 1.286 0.342 1.00 1.72 N ATOM 164 CA CYS A 11 5.736 1.449 0.794 1.00 2.53 C ATOM 165 C CYS A 11 6.392 0.076 0.992 1.00 2.08 C ATOM 166 O CYS A 11 7.538 -0.123 0.638 1.00 2.37 O ATOM 167 CB CYS A 11 5.652 2.204 2.124 1.00 3.41 C ATOM 168 SG CYS A 11 7.281 2.870 2.547 1.00 4.84 S ATOM 0 H CYS A 11 3.613 1.550 1.031 1.00 1.72 H new ATOM 0 HA CYS A 11 6.340 1.986 0.063 1.00 2.53 H new ATOM 0 HB2 CYS A 11 4.925 3.013 2.049 1.00 3.41 H new ATOM 0 HB3 CYS A 11 5.305 1.536 2.912 1.00 3.41 H new ATOM 0 HG CYS A 11 7.208 3.512 3.675 1.00 4.84 H new ATOM 174 N ILE A 12 5.672 -0.878 1.541 1.00 1.88 N ATOM 175 CA ILE A 12 6.244 -2.232 1.741 1.00 2.43 C ATOM 176 C ILE A 12 6.565 -2.856 0.374 1.00 1.67 C ATOM 177 O ILE A 12 7.623 -3.421 0.179 1.00 1.90 O ATOM 178 CB ILE A 12 5.127 -2.988 2.465 1.00 3.17 C ATOM 179 CG1 ILE A 12 5.151 -2.620 3.959 1.00 4.23 C ATOM 180 CG2 ILE A 12 5.301 -4.488 2.279 1.00 3.93 C ATOM 181 CD1 ILE A 12 6.204 -3.450 4.704 1.00 5.33 C ATOM 0 H ILE A 12 4.709 -0.766 1.857 1.00 1.88 H new ATOM 0 HA ILE A 12 7.175 -2.245 2.308 1.00 2.43 H new ATOM 0 HB ILE A 12 4.163 -2.704 2.044 1.00 3.17 H new ATOM 0 HG12 ILE A 12 5.369 -1.558 4.074 1.00 4.23 H new ATOM 0 HG13 ILE A 12 4.168 -2.792 4.397 1.00 4.23 H new ATOM 0 HG21 ILE A 12 4.500 -5.014 2.799 1.00 3.93 H new ATOM 0 HG22 ILE A 12 5.264 -4.730 1.217 1.00 3.93 H new ATOM 0 HG23 ILE A 12 6.263 -4.796 2.688 1.00 3.93 H new ATOM 0 HD11 ILE A 12 6.205 -3.175 5.759 1.00 5.33 H new ATOM 0 HD12 ILE A 12 5.968 -4.510 4.606 1.00 5.33 H new ATOM 0 HD13 ILE A 12 7.188 -3.256 4.278 1.00 5.33 H new ATOM 193 N GLU A 13 5.664 -2.732 -0.576 1.00 1.27 N ATOM 194 CA GLU A 13 5.920 -3.293 -1.941 1.00 1.74 C ATOM 195 C GLU A 13 7.043 -2.505 -2.631 1.00 1.21 C ATOM 196 O GLU A 13 7.802 -3.056 -3.404 1.00 1.66 O ATOM 197 CB GLU A 13 4.601 -3.133 -2.705 1.00 2.67 C ATOM 198 CG GLU A 13 3.731 -4.377 -2.493 1.00 3.77 C ATOM 199 CD GLU A 13 4.167 -5.482 -3.460 1.00 4.79 C ATOM 200 OE1 GLU A 13 5.086 -6.210 -3.122 1.00 5.37 O ATOM 201 OE2 GLU A 13 3.574 -5.581 -4.522 1.00 5.31 O ATOM 0 H GLU A 13 4.764 -2.266 -0.463 1.00 1.27 H new ATOM 0 HA GLU A 13 6.236 -4.336 -1.903 1.00 1.74 H new ATOM 0 HB2 GLU A 13 4.074 -2.244 -2.358 1.00 2.67 H new ATOM 0 HB3 GLU A 13 4.799 -2.992 -3.768 1.00 2.67 H new ATOM 0 HG2 GLU A 13 3.821 -4.725 -1.464 1.00 3.77 H new ATOM 0 HG3 GLU A 13 2.682 -4.131 -2.656 1.00 3.77 H new ATOM 208 N SER A 14 7.164 -1.224 -2.342 1.00 1.19 N ATOM 209 CA SER A 14 8.256 -0.409 -2.967 1.00 2.21 C ATOM 210 C SER A 14 9.619 -0.984 -2.549 1.00 1.99 C ATOM 211 O SER A 14 10.543 -1.048 -3.337 1.00 2.29 O ATOM 212 CB SER A 14 8.057 1.021 -2.438 1.00 3.09 C ATOM 213 OG SER A 14 8.828 1.222 -1.259 1.00 3.33 O ATOM 0 H SER A 14 6.555 -0.713 -1.703 1.00 1.19 H new ATOM 0 HA SER A 14 8.226 -0.422 -4.056 1.00 2.21 H new ATOM 0 HB2 SER A 14 8.351 1.742 -3.200 1.00 3.09 H new ATOM 0 HB3 SER A 14 7.002 1.194 -2.225 1.00 3.09 H new ATOM 0 HG SER A 14 8.284 1.009 -0.472 1.00 3.33 H new ATOM 219 N LEU A 15 9.731 -1.430 -1.316 1.00 2.02 N ATOM 220 CA LEU A 15 11.012 -2.036 -0.839 1.00 2.55 C ATOM 221 C LEU A 15 11.130 -3.462 -1.395 1.00 1.80 C ATOM 222 O LEU A 15 12.202 -3.908 -1.759 1.00 2.02 O ATOM 223 CB LEU A 15 10.910 -2.062 0.693 1.00 3.55 C ATOM 224 CG LEU A 15 10.840 -0.631 1.238 1.00 4.48 C ATOM 225 CD1 LEU A 15 10.299 -0.655 2.669 1.00 5.55 C ATOM 226 CD2 LEU A 15 12.241 -0.011 1.233 1.00 5.13 C ATOM 0 H LEU A 15 8.986 -1.398 -0.620 1.00 2.02 H new ATOM 0 HA LEU A 15 11.888 -1.476 -1.167 1.00 2.55 H new ATOM 0 HB2 LEU A 15 10.024 -2.620 0.997 1.00 3.55 H new ATOM 0 HB3 LEU A 15 11.772 -2.579 1.114 1.00 3.55 H new ATOM 0 HG LEU A 15 10.178 -0.036 0.609 1.00 4.48 H new ATOM 0 HD11 LEU A 15 10.249 0.363 3.056 1.00 5.55 H new ATOM 0 HD12 LEU A 15 9.301 -1.094 2.673 1.00 5.55 H new ATOM 0 HD13 LEU A 15 10.960 -1.251 3.298 1.00 5.55 H new ATOM 0 HD21 LEU A 15 12.190 1.006 1.621 1.00 5.13 H new ATOM 0 HD22 LEU A 15 12.904 -0.606 1.861 1.00 5.13 H new ATOM 0 HD23 LEU A 15 12.627 0.008 0.214 1.00 5.13 H new ATOM 238 N ILE A 16 10.022 -4.167 -1.473 1.00 1.42 N ATOM 239 CA ILE A 16 10.033 -5.562 -2.019 1.00 2.02 C ATOM 240 C ILE A 16 10.481 -5.541 -3.490 1.00 1.82 C ATOM 241 O ILE A 16 11.261 -6.370 -3.919 1.00 2.26 O ATOM 242 CB ILE A 16 8.578 -6.048 -1.895 1.00 2.81 C ATOM 243 CG1 ILE A 16 8.263 -6.349 -0.425 1.00 3.48 C ATOM 244 CG2 ILE A 16 8.371 -7.317 -2.728 1.00 3.89 C ATOM 245 CD1 ILE A 16 6.756 -6.548 -0.247 1.00 4.11 C ATOM 0 H ILE A 16 9.105 -3.831 -1.179 1.00 1.42 H new ATOM 0 HA ILE A 16 10.722 -6.217 -1.486 1.00 2.02 H new ATOM 0 HB ILE A 16 7.912 -5.268 -2.263 1.00 2.81 H new ATOM 0 HG12 ILE A 16 8.797 -7.244 -0.105 1.00 3.48 H new ATOM 0 HG13 ILE A 16 8.608 -5.529 0.205 1.00 3.48 H new ATOM 0 HG21 ILE A 16 7.338 -7.651 -2.632 1.00 3.89 H new ATOM 0 HG22 ILE A 16 8.588 -7.104 -3.775 1.00 3.89 H new ATOM 0 HG23 ILE A 16 9.040 -8.100 -2.371 1.00 3.89 H new ATOM 0 HD11 ILE A 16 6.538 -6.762 0.799 1.00 4.11 H new ATOM 0 HD12 ILE A 16 6.231 -5.642 -0.549 1.00 4.11 H new ATOM 0 HD13 ILE A 16 6.424 -7.383 -0.864 1.00 4.11 H new ATOM 257 N ALA A 17 9.994 -4.592 -4.255 1.00 1.95 N ATOM 258 CA ALA A 17 10.387 -4.499 -5.696 1.00 2.87 C ATOM 259 C ALA A 17 11.809 -3.934 -5.826 1.00 2.84 C ATOM 260 O ALA A 17 12.096 -2.936 -5.182 1.00 2.92 O ATOM 261 CB ALA A 17 9.368 -3.545 -6.326 1.00 3.38 C ATOM 262 OXT ALA A 17 12.586 -4.512 -6.567 1.00 3.24 O ATOM 0 H ALA A 17 9.339 -3.876 -3.941 1.00 1.95 H new ATOM 0 HA ALA A 17 10.389 -5.473 -6.186 1.00 2.87 H new ATOM 0 HB1 ALA A 17 9.590 -3.425 -7.386 1.00 3.38 H new ATOM 0 HB2 ALA A 17 8.365 -3.955 -6.209 1.00 3.38 H new ATOM 0 HB3 ALA A 17 9.423 -2.575 -5.831 1.00 3.38 H new TER 268 ALA A 17 CONECT 94 107 CONECT 107 94 108 118 CONECT 108 107 109 116 119 CONECT 109 108 110 111 120 CONECT 110 109 121 122 123 CONECT 111 109 112 CONECT 112 111 113 114 115 CONECT 113 112 CONECT 114 112 CONECT 115 112 CONECT 116 108 117 124 CONECT 117 116 CONECT 118 107 CONECT 119 108 CONECT 120 109 CONECT 121 110 CONECT 122 110 CONECT 123 110 CONECT 124 116 END