HEADER NEUROTOXIN 12-DEC-92 1TCH TITLE STRUCTURE-ACTIVITY RELATIONSHIPS OF MU-CONOTOXIN GIIIA: TITLE 2 STRUCTURE DETERMINATION OF ACTIVE AND INACTIVE SODIUM TITLE 3 CHANNEL BLOCKER PEPTIDES BY NMR AND SIMULATED ANNEALING TITLE 4 CALCULATIONS COMPND MOL_ID: 1; COMPND 2 MOLECULE: MU-CONOTOXIN GIIIA; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1 KEYWDS NEUROTOXIN EXPDTA SOLUTION NMR AUTHOR J.-M.LANCELIN,D.KOHDA,F.INAGAKI REVDAT 3 24-FEB-09 1TCH 1 VERSN REVDAT 2 01-APR-03 1TCH 1 JRNL REVDAT 1 31-JAN-94 1TCH 0 JRNL AUTH K.WAKAMATSU,D.KOHDA,H.HATANAKA,J.M.LANCELIN, JRNL AUTH 2 Y.ISHIDA,M.OYA,H.NAKAMURA,F.INAGAKI,K.SATO JRNL TITL STRUCTURE-ACTIVITY RELATIONSHIPS OF MU-CONOTOXIN JRNL TITL 2 GIIIA: STRUCTURE DETERMINATION OF ACTIVE AND JRNL TITL 3 INACTIVE SODIUM CHANNEL BLOCKER PEPTIDES BY NMR JRNL TITL 4 AND SIMULATED ANNEALING CALCULATIONS. JRNL REF BIOCHEMISTRY V. 31 12577 1992 JRNL REFN ISSN 0006-2960 JRNL PMID 1335283 JRNL DOI 10.1021/BI00165A006 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH J.-M.LANCELIN,D.KOHDA,S.-I.TATE,Y.YANAGAWA,T.ABE, REMARK 1 AUTH 2 M.SATAKE,F.INAGAKI REMARK 1 TITL TERTIARY STRUCTURE OF CONOTOXIN GIIIA IN AQUEOUS REMARK 1 TITL 2 SOLUTION REMARK 1 REF BIOCHEMISTRY V. 30 6908 1991 REMARK 1 REFN ISSN 0006-2960 REMARK 1 REFERENCE 2 REMARK 1 AUTH K.SATO,Y.ISHIDA,K.WAKAMATSU,R.KATO,H.HONDA, REMARK 1 AUTH 2 Y.OHIZUMI,H.NAKAMURA,M.OHYA,J.-M.LANCELIN,D.KOHDA, REMARK 1 AUTH 3 F.INAGAKI REMARK 1 TITL ACTIVE SITE OF MU-CONOTOXIN GIIIA, A PEPTIDE REMARK 1 TITL 2 BLOCKER OF MUSCLE SODIUM CHANNELS REMARK 1 REF J.BIOL.CHEM. V. 266 16989 1991 REMARK 1 REFN ISSN 0021-9258 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 2.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1TCH COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL 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: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 LYS A 9 CB - CG - CD ANGL. DEV. = 17.6 DEGREES REMARK 500 REMARK 500 REMARK: NULL 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 ASP A 12 -178.70 -67.85 REMARK 500 GLN A 14 -1.35 -54.58 REMARK 500 CYS A 21 -56.99 -152.00 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 1 0.26 SIDE_CHAIN REMARK 500 ARG A 19 0.27 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 23 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1TCK RELATED DB: PDB DBREF 1TCH A 1 22 UNP P01523 CXM1_CONGE 1 22 SEQADV 1TCH HYP A 6 UNP P01523 PRO 6 CONFLICT SEQADV 1TCH HYP A 7 UNP P01523 PRO 7 CONFLICT SEQADV 1TCH ALA A 13 UNP P01523 ARG 13 CONFLICT SEQADV 1TCH HYP A 17 UNP P01523 PRO 17 CONFLICT SEQRES 1 A 23 ARG ASP CYS CYS THR HYP HYP LYS LYS CYS LYS ASP ALA SEQRES 2 A 23 GLN CYS LYS HYP GLN ARG CYS CYS ALA NH2 MODRES 1TCH HYP A 6 PRO 4-HYDROXYPROLINE MODRES 1TCH HYP A 7 PRO 4-HYDROXYPROLINE MODRES 1TCH HYP A 17 PRO 4-HYDROXYPROLINE HET HYP A 6 15 HET HYP A 7 15 HET HYP A 17 15 HET NH2 A 23 3 HETNAM HYP 4-HYDROXYPROLINE HETNAM NH2 AMINO GROUP HETSYN HYP HYDROXYPROLINE FORMUL 1 HYP 3(C5 H9 N O3) FORMUL 1 NH2 H2 N SSBOND 1 CYS A 3 CYS A 15 1555 1555 2.02 SSBOND 2 CYS A 4 CYS A 20 1555 1555 2.02 SSBOND 3 CYS A 10 CYS A 21 1555 1555 2.02 LINK C ALA A 22 N NH2 A 23 1555 1555 1.31 LINK C THR A 5 N HYP A 6 1555 1555 1.32 LINK C HYP A 6 N HYP A 7 1555 1555 1.33 LINK C HYP A 7 N LYS A 8 1555 1555 1.30 LINK C LYS A 16 N HYP A 17 1555 1555 1.32 LINK C HYP A 17 N GLN A 18 1555 1555 1.30 SITE 1 AC1 1 ALA A 22 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 ATOM 1 N ARG A 1 0.890 1.260 0.511 1.00 2.56 N ATOM 2 CA ARG A 1 0.337 0.862 -0.810 1.00 1.88 C ATOM 3 C ARG A 1 1.475 0.554 -1.781 1.00 1.45 C ATOM 4 O ARG A 1 2.569 1.062 -1.635 1.00 1.78 O ATOM 5 CB ARG A 1 -0.508 2.005 -1.386 1.00 2.15 C ATOM 6 CG ARG A 1 -1.643 2.330 -0.411 1.00 2.73 C ATOM 7 CD ARG A 1 -1.309 3.622 0.340 1.00 3.28 C ATOM 8 NE ARG A 1 -2.356 3.867 1.370 1.00 4.13 N ATOM 9 CZ ARG A 1 -3.005 4.999 1.368 1.00 4.89 C ATOM 10 NH1 ARG A 1 -3.639 5.359 0.285 1.00 5.21 N ATOM 11 NH2 ARG A 1 -3.001 5.732 2.448 1.00 5.85 N ATOM 12 H1 ARG A 1 0.136 1.684 1.089 1.00 2.81 H ATOM 13 H2 ARG A 1 1.268 0.421 0.996 1.00 2.81 H ATOM 14 H3 ARG A 1 1.652 1.953 0.372 1.00 2.98 H ATOM 15 HA ARG A 1 -0.262 -0.035 -0.680 1.00 2.08 H ATOM 16 HB2 ARG A 1 0.111 2.879 -1.527 1.00 2.55 H ATOM 17 HB3 ARG A 1 -0.922 1.707 -2.339 1.00 2.34 H ATOM 18 HG2 ARG A 1 -2.565 2.458 -0.958 1.00 3.27 H ATOM 19 HG3 ARG A 1 -1.758 1.521 0.295 1.00 3.31 H ATOM 20 HD2 ARG A 1 -0.347 3.528 0.821 1.00 3.67 H ATOM 21 HD3 ARG A 1 -1.285 4.453 -0.350 1.00 3.50 H ATOM 22 HE ARG A 1 -2.555 3.184 2.046 1.00 4.49 H ATOM 23 HH11 ARG A 1 -3.622 4.772 -0.524 1.00 4.87 H ATOM 24 HH12 ARG A 1 -4.143 6.223 0.266 1.00 6.10 H ATOM 25 HH21 ARG A 1 -2.503 5.422 3.259 1.00 5.89 H ATOM 26 HH22 ARG A 1 -3.493 6.601 2.464 1.00 6.73 H ATOM 27 N ASP A 2 1.193 -0.276 -2.754 1.00 1.13 N ATOM 28 CA ASP A 2 2.246 -0.633 -3.748 1.00 0.77 C ATOM 29 C ASP A 2 1.682 -0.652 -5.166 1.00 0.60 C ATOM 30 O ASP A 2 0.519 -0.380 -5.384 1.00 0.79 O ATOM 31 CB ASP A 2 2.768 -2.033 -3.410 1.00 1.12 C ATOM 32 CG ASP A 2 4.297 -2.002 -3.334 1.00 1.73 C ATOM 33 OD1 ASP A 2 4.896 -2.199 -4.379 1.00 2.67 O ATOM 34 OD2 ASP A 2 4.778 -1.785 -2.234 1.00 2.28 O ATOM 35 H ASP A 2 0.295 -0.661 -2.828 1.00 1.37 H ATOM 36 HA ASP A 2 3.046 0.097 -3.702 1.00 0.68 H ATOM 37 HB2 ASP A 2 2.370 -2.353 -2.459 1.00 1.54 H ATOM 38 HB3 ASP A 2 2.465 -2.730 -4.178 1.00 1.05 H ATOM 39 N CYS A 3 2.531 -0.978 -6.103 1.00 0.44 N ATOM 40 CA CYS A 3 2.085 -1.026 -7.522 1.00 0.33 C ATOM 41 C CYS A 3 1.479 -2.386 -7.872 1.00 0.32 C ATOM 42 O CYS A 3 0.785 -2.515 -8.861 1.00 0.45 O ATOM 43 CB CYS A 3 3.313 -0.808 -8.417 1.00 0.31 C ATOM 44 SG CYS A 3 4.327 0.666 -8.120 1.00 0.32 S ATOM 45 H CYS A 3 3.460 -1.185 -5.871 1.00 0.57 H ATOM 46 HA CYS A 3 1.343 -0.254 -7.688 1.00 0.43 H ATOM 47 HB2 CYS A 3 3.956 -1.669 -8.313 1.00 0.39 H ATOM 48 HB3 CYS A 3 2.981 -0.776 -9.441 1.00 0.37 H ATOM 49 N CYS A 4 1.757 -3.371 -7.054 1.00 0.28 N ATOM 50 CA CYS A 4 1.209 -4.735 -7.321 1.00 0.28 C ATOM 51 C CYS A 4 0.455 -5.291 -6.123 1.00 0.30 C ATOM 52 O CYS A 4 -0.128 -6.352 -6.214 1.00 0.51 O ATOM 53 CB CYS A 4 2.383 -5.669 -7.627 1.00 0.34 C ATOM 54 SG CYS A 4 3.839 -4.935 -8.403 1.00 0.52 S ATOM 55 H CYS A 4 2.325 -3.212 -6.274 1.00 0.37 H ATOM 56 HA CYS A 4 0.521 -4.693 -8.163 1.00 0.33 H ATOM 57 HB2 CYS A 4 2.699 -6.127 -6.701 1.00 0.50 H ATOM 58 HB3 CYS A 4 2.026 -6.455 -8.276 1.00 0.50 H ATOM 59 N THR A 5 0.482 -4.591 -5.020 1.00 0.34 N ATOM 60 CA THR A 5 -0.250 -5.112 -3.838 1.00 0.36 C ATOM 61 C THR A 5 -1.665 -4.507 -3.834 1.00 0.35 C ATOM 62 O THR A 5 -1.826 -3.345 -4.143 1.00 0.41 O ATOM 63 CB THR A 5 0.473 -4.666 -2.558 1.00 0.46 C ATOM 64 OG1 THR A 5 1.844 -4.600 -2.902 1.00 0.52 O ATOM 65 CG2 THR A 5 0.410 -5.730 -1.443 1.00 0.61 C ATOM 66 H THR A 5 0.971 -3.742 -4.975 1.00 0.51 H ATOM 67 HA THR A 5 -0.285 -6.185 -3.924 1.00 0.40 H ATOM 68 HB THR A 5 0.110 -3.706 -2.227 1.00 0.46 H ATOM 69 HG1 THR A 5 2.314 -5.249 -2.375 1.00 0.97 H ATOM 70 HG21 THR A 5 -0.524 -5.638 -0.899 1.00 0.64 H ATOM 71 HG22 THR A 5 0.484 -6.722 -1.862 1.00 0.61 H ATOM 72 HG23 THR A 5 1.229 -5.579 -0.756 1.00 0.72 H HETATM 73 N HYP A 6 -2.670 -5.285 -3.486 1.00 0.40 N HETATM 74 CA HYP A 6 -4.059 -4.777 -3.458 1.00 0.52 C HETATM 75 C HYP A 6 -4.230 -3.630 -2.435 1.00 0.65 C HETATM 76 O HYP A 6 -3.935 -3.821 -1.273 1.00 0.72 O HETATM 77 CB HYP A 6 -4.891 -5.980 -2.972 1.00 0.61 C HETATM 78 CG HYP A 6 -3.891 -7.081 -2.561 1.00 0.56 C HETATM 79 CD HYP A 6 -2.524 -6.700 -3.095 1.00 0.45 C HETATM 80 OD1 HYP A 6 -4.276 -8.246 -3.280 1.00 0.63 O HETATM 81 HA HYP A 6 -4.344 -4.486 -4.450 1.00 0.53 H HETATM 82 HB2 HYP A 6 -5.497 -5.695 -2.125 1.00 0.72 H HETATM 83 HB3 HYP A 6 -5.528 -6.336 -3.769 1.00 0.68 H HETATM 84 HG HYP A 6 -3.867 -7.247 -1.495 1.00 0.62 H HETATM 85 HD22 HYP A 6 -2.271 -7.304 -3.953 1.00 0.45 H HETATM 86 HD23 HYP A 6 -1.783 -6.800 -2.328 1.00 0.50 H HETATM 87 HD1 HYP A 6 -4.513 -8.922 -2.642 1.00 0.87 H HETATM 88 N HYP A 7 -4.699 -2.452 -2.849 1.00 0.72 N HETATM 89 CA HYP A 7 -5.057 -2.103 -4.252 1.00 0.67 C HETATM 90 C HYP A 7 -3.803 -1.946 -5.112 1.00 0.53 C HETATM 91 O HYP A 7 -2.938 -1.152 -4.797 1.00 0.60 O HETATM 92 CB HYP A 7 -5.746 -0.729 -4.148 1.00 0.81 C HETATM 93 CG HYP A 7 -5.620 -0.262 -2.684 1.00 0.95 C HETATM 94 CD HYP A 7 -4.937 -1.367 -1.875 1.00 0.89 C HETATM 95 OD1 HYP A 7 -6.950 -0.198 -2.192 1.00 1.13 O HETATM 96 HA HYP A 7 -5.730 -2.838 -4.675 1.00 0.70 H HETATM 97 HB2 HYP A 7 -5.260 -0.022 -4.804 1.00 0.76 H HETATM 98 HB3 HYP A 7 -6.786 -0.817 -4.419 1.00 0.89 H HETATM 99 HG HYP A 7 -5.113 0.688 -2.595 1.00 1.02 H HETATM 100 HD22 HYP A 7 -5.583 -1.714 -1.083 1.00 1.15 H HETATM 101 HD23 HYP A 7 -3.998 -1.019 -1.470 1.00 0.97 H HETATM 102 HD1 HYP A 7 -7.140 -1.026 -1.744 1.00 1.43 H ATOM 103 N LYS A 8 -3.714 -2.692 -6.176 1.00 0.48 N ATOM 104 CA LYS A 8 -2.506 -2.564 -7.035 1.00 0.41 C ATOM 105 C LYS A 8 -2.475 -1.195 -7.713 1.00 0.44 C ATOM 106 O LYS A 8 -3.459 -0.484 -7.725 1.00 0.85 O ATOM 107 CB LYS A 8 -2.545 -3.660 -8.108 1.00 0.47 C ATOM 108 CG LYS A 8 -2.771 -5.009 -7.424 1.00 0.70 C ATOM 109 CD LYS A 8 -2.557 -6.138 -8.445 1.00 0.83 C ATOM 110 CE LYS A 8 -2.497 -7.496 -7.731 1.00 1.77 C ATOM 111 NZ LYS A 8 -3.836 -8.153 -7.741 1.00 2.39 N ATOM 112 H LYS A 8 -4.426 -3.325 -6.406 1.00 0.58 H ATOM 113 HA LYS A 8 -1.623 -2.666 -6.412 1.00 0.43 H ATOM 114 HB2 LYS A 8 -3.343 -3.465 -8.801 1.00 0.68 H ATOM 115 HB3 LYS A 8 -1.607 -3.673 -8.643 1.00 0.45 H ATOM 116 HG2 LYS A 8 -2.078 -5.111 -6.607 1.00 0.79 H ATOM 117 HG3 LYS A 8 -3.778 -5.057 -7.038 1.00 0.91 H ATOM 118 HD2 LYS A 8 -3.374 -6.141 -9.151 1.00 1.35 H ATOM 119 HD3 LYS A 8 -1.633 -5.974 -8.980 1.00 1.48 H ATOM 120 HE2 LYS A 8 -1.787 -8.134 -8.237 1.00 2.43 H ATOM 121 HE3 LYS A 8 -2.179 -7.365 -6.709 1.00 2.67 H ATOM 122 HZ1 LYS A 8 -4.579 -7.427 -7.697 1.00 2.60 H ATOM 123 HZ2 LYS A 8 -3.944 -8.707 -8.614 1.00 2.67 H ATOM 124 HZ3 LYS A 8 -3.918 -8.784 -6.918 1.00 3.09 H ATOM 125 N LYS A 9 -1.341 -0.849 -8.263 1.00 0.47 N ATOM 126 CA LYS A 9 -1.228 0.469 -8.942 1.00 0.60 C ATOM 127 C LYS A 9 -0.313 0.370 -10.158 1.00 0.60 C ATOM 128 O LYS A 9 0.868 0.119 -10.026 1.00 1.21 O ATOM 129 CB LYS A 9 -0.617 1.471 -7.953 1.00 0.76 C ATOM 130 CG LYS A 9 -1.519 2.702 -7.849 1.00 1.38 C ATOM 131 CD LYS A 9 -1.413 3.901 -6.903 1.00 1.26 C ATOM 132 CE LYS A 9 -2.782 4.573 -6.781 1.00 2.10 C ATOM 133 NZ LYS A 9 -2.946 5.173 -5.426 1.00 2.73 N ATOM 134 H LYS A 9 -0.573 -1.456 -8.236 1.00 0.73 H ATOM 135 HA LYS A 9 -2.211 0.790 -9.263 1.00 0.66 H ATOM 136 HB2 LYS A 9 -0.522 1.009 -6.982 1.00 1.64 H ATOM 137 HB3 LYS A 9 0.361 1.771 -8.299 1.00 1.62 H ATOM 138 HG2 LYS A 9 -0.607 3.156 -8.208 1.00 2.18 H ATOM 139 HG3 LYS A 9 -1.732 2.224 -6.904 1.00 1.94 H ATOM 140 HD2 LYS A 9 -1.087 3.566 -5.929 1.00 1.92 H ATOM 141 HD3 LYS A 9 -0.696 4.608 -7.293 1.00 1.99 H ATOM 142 HE2 LYS A 9 -2.871 5.352 -7.526 1.00 2.94 H ATOM 143 HE3 LYS A 9 -3.560 3.842 -6.940 1.00 2.94 H ATOM 144 HZ1 LYS A 9 -2.010 5.381 -5.025 1.00 3.13 H ATOM 145 HZ2 LYS A 9 -3.448 4.503 -4.809 1.00 3.40 H ATOM 146 HZ3 LYS A 9 -3.496 6.054 -5.500 1.00 3.20 H ATOM 147 N CYS A 10 -0.881 0.568 -11.316 1.00 0.45 N ATOM 148 CA CYS A 10 -0.066 0.492 -12.560 1.00 0.41 C ATOM 149 C CYS A 10 -0.414 1.632 -13.510 1.00 0.48 C ATOM 150 O CYS A 10 -0.285 1.505 -14.713 1.00 0.78 O ATOM 151 CB CYS A 10 -0.360 -0.847 -13.243 1.00 0.45 C ATOM 152 SG CYS A 10 0.320 -2.326 -12.458 1.00 0.42 S ATOM 153 H CYS A 10 -1.839 0.762 -11.367 1.00 0.91 H ATOM 154 HA CYS A 10 0.983 0.567 -12.301 1.00 0.37 H ATOM 155 HB2 CYS A 10 -1.430 -0.970 -13.307 1.00 0.52 H ATOM 156 HB3 CYS A 10 0.025 -0.803 -14.252 1.00 0.49 H ATOM 157 N LYS A 11 -0.848 2.728 -12.945 1.00 0.44 N ATOM 158 CA LYS A 11 -1.213 3.902 -13.783 1.00 0.46 C ATOM 159 C LYS A 11 -0.112 4.959 -13.726 1.00 0.45 C ATOM 160 O LYS A 11 0.179 5.612 -14.707 1.00 0.66 O ATOM 161 CB LYS A 11 -2.508 4.505 -13.228 1.00 0.56 C ATOM 162 CG LYS A 11 -3.699 3.679 -13.721 1.00 1.18 C ATOM 163 CD LYS A 11 -4.778 3.659 -12.635 1.00 1.78 C ATOM 164 CE LYS A 11 -6.106 3.221 -13.257 1.00 2.84 C ATOM 165 NZ LYS A 11 -6.817 4.389 -13.848 1.00 3.33 N ATOM 166 H LYS A 11 -0.932 2.777 -11.970 1.00 0.62 H ATOM 167 HA LYS A 11 -1.344 3.580 -14.812 1.00 0.48 H ATOM 168 HB2 LYS A 11 -2.480 4.492 -12.148 1.00 0.99 H ATOM 169 HB3 LYS A 11 -2.608 5.525 -13.568 1.00 1.19 H ATOM 170 HG2 LYS A 11 -4.098 4.120 -14.622 1.00 1.77 H ATOM 171 HG3 LYS A 11 -3.378 2.670 -13.932 1.00 1.84 H ATOM 172 HD2 LYS A 11 -4.497 2.967 -11.856 1.00 2.66 H ATOM 173 HD3 LYS A 11 -4.884 4.646 -12.211 1.00 2.13 H ATOM 174 HE2 LYS A 11 -5.921 2.492 -14.032 1.00 3.33 H ATOM 175 HE3 LYS A 11 -6.732 2.775 -12.497 1.00 3.55 H ATOM 176 HZ1 LYS A 11 -7.437 4.065 -14.618 1.00 3.79 H ATOM 177 HZ2 LYS A 11 -7.390 4.853 -13.115 1.00 3.65 H ATOM 178 HZ3 LYS A 11 -6.122 5.065 -14.223 1.00 3.40 H ATOM 179 N ASP A 12 0.478 5.102 -12.569 1.00 0.45 N ATOM 180 CA ASP A 12 1.563 6.108 -12.418 1.00 0.45 C ATOM 181 C ASP A 12 2.796 5.706 -13.220 1.00 0.42 C ATOM 182 O ASP A 12 2.803 4.694 -13.893 1.00 0.72 O ATOM 183 CB ASP A 12 1.944 6.188 -10.935 1.00 0.52 C ATOM 184 CG ASP A 12 0.991 7.148 -10.220 1.00 1.04 C ATOM 185 OD1 ASP A 12 1.182 8.339 -10.407 1.00 1.85 O ATOM 186 OD2 ASP A 12 0.126 6.638 -9.528 1.00 1.64 O ATOM 187 H ASP A 12 0.208 4.551 -11.806 1.00 0.59 H ATOM 188 HA ASP A 12 1.211 7.068 -12.777 1.00 0.53 H ATOM 189 HB2 ASP A 12 1.869 5.210 -10.484 1.00 0.80 H ATOM 190 HB3 ASP A 12 2.957 6.551 -10.835 1.00 1.03 H ATOM 191 N ALA A 13 3.814 6.513 -13.131 1.00 0.35 N ATOM 192 CA ALA A 13 5.062 6.204 -13.879 1.00 0.35 C ATOM 193 C ALA A 13 5.946 5.225 -13.122 1.00 0.29 C ATOM 194 O ALA A 13 6.230 4.146 -13.593 1.00 0.38 O ATOM 195 CB ALA A 13 5.863 7.497 -14.041 1.00 0.47 C ATOM 196 H ALA A 13 3.753 7.320 -12.579 1.00 0.55 H ATOM 197 HA ALA A 13 4.808 5.783 -14.845 1.00 0.39 H ATOM 198 HB1 ALA A 13 5.989 7.722 -15.089 1.00 0.61 H ATOM 199 HB2 ALA A 13 5.347 8.311 -13.558 1.00 0.50 H ATOM 200 HB3 ALA A 13 6.838 7.370 -13.582 1.00 0.48 H ATOM 201 N GLN A 14 6.362 5.627 -11.958 1.00 0.33 N ATOM 202 CA GLN A 14 7.233 4.742 -11.149 1.00 0.41 C ATOM 203 C GLN A 14 6.616 3.358 -10.926 1.00 0.36 C ATOM 204 O GLN A 14 7.226 2.513 -10.301 1.00 0.56 O ATOM 205 CB GLN A 14 7.461 5.409 -9.788 1.00 0.58 C ATOM 206 CG GLN A 14 7.863 6.870 -10.008 1.00 0.99 C ATOM 207 CD GLN A 14 8.749 7.335 -8.850 1.00 1.21 C ATOM 208 OE1 GLN A 14 9.583 6.603 -8.357 1.00 1.92 O ATOM 209 NE2 GLN A 14 8.602 8.547 -8.390 1.00 2.24 N ATOM 210 H GLN A 14 6.103 6.509 -11.618 1.00 0.42 H ATOM 211 HA GLN A 14 8.171 4.628 -11.677 1.00 0.48 H ATOM 212 HB2 GLN A 14 6.553 5.365 -9.205 1.00 0.98 H ATOM 213 HB3 GLN A 14 8.248 4.891 -9.259 1.00 1.21 H ATOM 214 HG2 GLN A 14 8.410 6.962 -10.935 1.00 1.76 H ATOM 215 HG3 GLN A 14 6.980 7.489 -10.053 1.00 1.91 H ATOM 216 HE21 GLN A 14 7.931 9.143 -8.784 1.00 2.81 H ATOM 217 HE22 GLN A 14 9.161 8.862 -7.649 1.00 2.83 H ATOM 218 N CYS A 15 5.426 3.149 -11.437 1.00 0.24 N ATOM 219 CA CYS A 15 4.764 1.821 -11.257 1.00 0.19 C ATOM 220 C CYS A 15 4.596 1.093 -12.594 1.00 0.16 C ATOM 221 O CYS A 15 4.243 -0.068 -12.623 1.00 0.24 O ATOM 222 CB CYS A 15 3.371 2.048 -10.655 1.00 0.24 C ATOM 223 SG CYS A 15 3.238 2.202 -8.854 1.00 0.26 S ATOM 224 H CYS A 15 4.971 3.861 -11.932 1.00 0.34 H ATOM 225 HA CYS A 15 5.367 1.204 -10.599 1.00 0.21 H ATOM 226 HB2 CYS A 15 2.961 2.948 -11.091 1.00 0.33 H ATOM 227 HB3 CYS A 15 2.740 1.226 -10.956 1.00 0.30 H ATOM 228 N LYS A 16 4.847 1.782 -13.675 1.00 0.19 N ATOM 229 CA LYS A 16 4.700 1.124 -15.001 1.00 0.20 C ATOM 230 C LYS A 16 5.802 0.085 -15.262 1.00 0.20 C ATOM 231 O LYS A 16 5.519 -0.997 -15.734 1.00 0.20 O ATOM 232 CB LYS A 16 4.722 2.193 -16.104 1.00 0.27 C ATOM 233 CG LYS A 16 3.392 2.160 -16.863 1.00 0.35 C ATOM 234 CD LYS A 16 3.372 3.288 -17.897 1.00 0.66 C ATOM 235 CE LYS A 16 2.177 4.205 -17.622 1.00 0.68 C ATOM 236 NZ LYS A 16 2.066 5.249 -18.680 1.00 1.43 N ATOM 237 H LYS A 16 5.126 2.719 -13.615 1.00 0.27 H ATOM 238 HA LYS A 16 3.751 0.604 -15.007 1.00 0.21 H ATOM 239 HB2 LYS A 16 4.861 3.169 -15.663 1.00 0.26 H ATOM 240 HB3 LYS A 16 5.534 1.994 -16.787 1.00 0.33 H ATOM 241 HG2 LYS A 16 3.283 1.208 -17.362 1.00 0.57 H ATOM 242 HG3 LYS A 16 2.575 2.291 -16.168 1.00 0.51 H ATOM 243 HD2 LYS A 16 4.288 3.857 -17.831 1.00 0.85 H ATOM 244 HD3 LYS A 16 3.287 2.869 -18.889 1.00 0.91 H ATOM 245 HE2 LYS A 16 1.268 3.620 -17.607 1.00 1.03 H ATOM 246 HE3 LYS A 16 2.302 4.685 -16.663 1.00 0.75 H ATOM 247 HZ1 LYS A 16 2.817 5.956 -18.548 1.00 1.78 H ATOM 248 HZ2 LYS A 16 2.168 4.807 -19.616 1.00 1.68 H ATOM 249 HZ3 LYS A 16 1.138 5.713 -18.614 1.00 1.76 H HETATM 250 N HYP A 17 7.045 0.427 -14.970 1.00 0.23 N HETATM 251 CA HYP A 17 8.169 -0.506 -15.184 1.00 0.27 C HETATM 252 C HYP A 17 8.154 -1.602 -14.111 1.00 0.25 C HETATM 253 O HYP A 17 9.103 -1.791 -13.377 1.00 0.39 O HETATM 254 CB HYP A 17 9.433 0.378 -15.053 1.00 0.33 C HETATM 255 CG HYP A 17 8.965 1.757 -14.541 1.00 0.32 C HETATM 256 CD HYP A 17 7.437 1.755 -14.454 1.00 0.27 C HETATM 257 OD1 HYP A 17 9.285 2.674 -15.576 1.00 0.35 O HETATM 258 HA HYP A 17 8.096 -0.950 -16.170 1.00 0.28 H HETATM 259 HB2 HYP A 17 10.136 -0.054 -14.359 1.00 0.36 H HETATM 260 HB3 HYP A 17 9.905 0.487 -16.019 1.00 0.38 H HETATM 261 HG HYP A 17 9.432 2.030 -13.606 1.00 0.34 H HETATM 262 HD22 HYP A 17 7.024 2.534 -15.067 1.00 0.28 H HETATM 263 HD23 HYP A 17 7.123 1.868 -13.428 1.00 0.28 H HETATM 264 HD1 HYP A 17 10.049 2.334 -16.047 1.00 1.07 H ATOM 265 N GLN A 18 7.062 -2.312 -14.056 1.00 0.18 N ATOM 266 CA GLN A 18 6.927 -3.397 -13.059 1.00 0.21 C ATOM 267 C GLN A 18 6.231 -4.600 -13.684 1.00 0.21 C ATOM 268 O GLN A 18 5.124 -4.491 -14.172 1.00 0.30 O ATOM 269 CB GLN A 18 6.058 -2.873 -11.910 1.00 0.28 C ATOM 270 CG GLN A 18 6.914 -2.684 -10.656 1.00 0.36 C ATOM 271 CD GLN A 18 8.082 -1.747 -10.972 1.00 0.43 C ATOM 272 OE1 GLN A 18 7.899 -0.652 -11.464 1.00 1.17 O ATOM 273 NE2 GLN A 18 9.298 -2.141 -10.706 1.00 1.31 N ATOM 274 H GLN A 18 6.337 -2.144 -14.685 1.00 0.21 H ATOM 275 HA GLN A 18 7.910 -3.691 -12.707 1.00 0.24 H ATOM 276 HB2 GLN A 18 5.617 -1.929 -12.192 1.00 0.30 H ATOM 277 HB3 GLN A 18 5.272 -3.581 -11.706 1.00 0.33 H ATOM 278 HG2 GLN A 18 6.312 -2.249 -9.869 1.00 0.44 H ATOM 279 HG3 GLN A 18 7.297 -3.638 -10.328 1.00 0.38 H ATOM 280 HE21 GLN A 18 9.452 -3.023 -10.310 1.00 2.07 H ATOM 281 HE22 GLN A 18 10.057 -1.552 -10.902 1.00 1.37 H ATOM 282 N ARG A 19 6.902 -5.714 -13.665 1.00 0.24 N ATOM 283 CA ARG A 19 6.306 -6.949 -14.251 1.00 0.26 C ATOM 284 C ARG A 19 4.819 -7.052 -13.916 1.00 0.24 C ATOM 285 O ARG A 19 4.069 -7.712 -14.606 1.00 0.29 O ATOM 286 CB ARG A 19 7.026 -8.176 -13.671 1.00 0.34 C ATOM 287 CG ARG A 19 7.947 -7.745 -12.526 1.00 1.45 C ATOM 288 CD ARG A 19 8.493 -8.993 -11.831 1.00 1.58 C ATOM 289 NE ARG A 19 9.341 -9.750 -12.793 1.00 2.19 N ATOM 290 CZ ARG A 19 9.618 -11.003 -12.555 1.00 2.84 C ATOM 291 NH1 ARG A 19 10.252 -11.311 -11.457 1.00 3.71 N ATOM 292 NH2 ARG A 19 9.253 -11.906 -13.423 1.00 3.16 N ATOM 293 H ARG A 19 7.797 -5.733 -13.276 1.00 0.30 H ATOM 294 HA ARG A 19 6.418 -6.912 -15.331 1.00 0.29 H ATOM 295 HB2 ARG A 19 6.295 -8.880 -13.300 1.00 1.29 H ATOM 296 HB3 ARG A 19 7.610 -8.651 -14.445 1.00 1.26 H ATOM 297 HG2 ARG A 19 8.768 -7.164 -12.917 1.00 2.18 H ATOM 298 HG3 ARG A 19 7.394 -7.149 -11.815 1.00 2.26 H ATOM 299 HD2 ARG A 19 9.088 -8.708 -10.976 1.00 2.36 H ATOM 300 HD3 ARG A 19 7.675 -9.620 -11.505 1.00 2.05 H ATOM 301 HE ARG A 19 9.687 -9.312 -13.598 1.00 2.64 H ATOM 302 HH11 ARG A 19 10.517 -10.592 -10.814 1.00 3.99 H ATOM 303 HH12 ARG A 19 10.473 -12.265 -11.258 1.00 4.32 H ATOM 304 HH21 ARG A 19 8.768 -11.634 -14.254 1.00 3.15 H ATOM 305 HH22 ARG A 19 9.457 -12.871 -13.257 1.00 3.76 H ATOM 306 N CYS A 20 4.424 -6.398 -12.859 1.00 0.30 N ATOM 307 CA CYS A 20 2.991 -6.448 -12.466 1.00 0.37 C ATOM 308 C CYS A 20 2.212 -5.326 -13.145 1.00 0.35 C ATOM 309 O CYS A 20 1.193 -4.886 -12.652 1.00 0.53 O ATOM 310 CB CYS A 20 2.900 -6.256 -10.949 1.00 0.57 C ATOM 311 SG CYS A 20 3.245 -4.603 -10.302 1.00 1.13 S ATOM 312 H CYS A 20 5.064 -5.878 -12.329 1.00 0.36 H ATOM 313 HA CYS A 20 2.573 -7.404 -12.763 1.00 0.40 H ATOM 314 HB2 CYS A 20 1.903 -6.529 -10.633 1.00 0.76 H ATOM 315 HB3 CYS A 20 3.590 -6.942 -10.479 1.00 0.81 H ATOM 316 N CYS A 21 2.711 -4.884 -14.267 1.00 0.25 N ATOM 317 CA CYS A 21 2.016 -3.790 -14.995 1.00 0.33 C ATOM 318 C CYS A 21 2.288 -3.876 -16.495 1.00 0.42 C ATOM 319 O CYS A 21 1.374 -3.963 -17.291 1.00 0.62 O ATOM 320 CB CYS A 21 2.549 -2.455 -14.468 1.00 0.38 C ATOM 321 SG CYS A 21 2.312 -2.122 -12.708 1.00 0.40 S ATOM 322 H CYS A 21 3.536 -5.269 -14.627 1.00 0.24 H ATOM 323 HA CYS A 21 0.946 -3.872 -14.824 1.00 0.36 H ATOM 324 HB2 CYS A 21 3.609 -2.406 -14.672 1.00 0.41 H ATOM 325 HB3 CYS A 21 2.072 -1.659 -15.020 1.00 0.44 H ATOM 326 N ALA A 22 3.543 -3.850 -16.851 1.00 0.50 N ATOM 327 CA ALA A 22 3.892 -3.928 -18.294 1.00 0.61 C ATOM 328 C ALA A 22 3.613 -5.324 -18.844 1.00 0.85 C ATOM 329 O ALA A 22 3.742 -6.319 -18.159 1.00 1.50 O ATOM 330 CB ALA A 22 5.388 -3.628 -18.445 1.00 0.68 C ATOM 331 H ALA A 22 4.248 -3.780 -16.175 1.00 0.60 H ATOM 332 HA ALA A 22 3.295 -3.207 -18.841 1.00 0.77 H ATOM 333 HB1 ALA A 22 5.946 -4.552 -18.460 1.00 1.17 H ATOM 334 HB2 ALA A 22 5.561 -3.093 -19.367 1.00 0.94 H ATOM 335 HB3 ALA A 22 5.723 -3.024 -17.615 1.00 0.72 H HETATM 336 N NH2 A 23 3.226 -5.446 -20.085 1.00 1.71 N HETATM 337 HN1 NH2 A 23 3.119 -4.650 -20.645 1.00 2.38 H HETATM 338 HN2 NH2 A 23 3.042 -6.335 -20.455 1.00 1.96 H TER 339 NH2 A 23 CONECT 44 223 CONECT 54 311 CONECT 61 73 CONECT 73 61 74 79 CONECT 74 73 75 77 81 CONECT 75 74 76 88 CONECT 76 75 CONECT 77 74 78 82 83 CONECT 78 77 79 80 84 CONECT 79 73 78 85 86 CONECT 80 78 87 CONECT 81 74 CONECT 82 77 CONECT 83 77 CONECT 84 78 CONECT 85 79 CONECT 86 79 CONECT 87 80 CONECT 88 75 89 94 CONECT 89 88 90 92 96 CONECT 90 89 91 103 CONECT 91 90 CONECT 92 89 93 97 98 CONECT 93 92 94 95 99 CONECT 94 88 93 100 101 CONECT 95 93 102 CONECT 96 89 CONECT 97 92 CONECT 98 92 CONECT 99 93 CONECT 100 94 CONECT 101 94 CONECT 102 95 CONECT 103 90 CONECT 152 321 CONECT 223 44 CONECT 230 250 CONECT 250 230 251 256 CONECT 251 250 252 254 258 CONECT 252 251 253 265 CONECT 253 252 CONECT 254 251 255 259 260 CONECT 255 254 256 257 261 CONECT 256 250 255 262 263 CONECT 257 255 264 CONECT 258 251 CONECT 259 254 CONECT 260 254 CONECT 261 255 CONECT 262 256 CONECT 263 256 CONECT 264 257 CONECT 265 252 CONECT 311 54 CONECT 321 152 CONECT 328 336 CONECT 336 328 337 338 CONECT 337 336 CONECT 338 336 MASTER 123 2 4 0 0 2 1 6 338 1 59 2 END