USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 176 hydrogens (23 hets) HEADER NEUROTOXIN 12-DEC-92 1TCG 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 D.KOHDA,J.-M.LANCELIN,F.INAGAKI,K.WAKAMATSU REVDAT 3 24-FEB-09 1TCG 1 VERSN REVDAT 2 01-APR-03 1TCG 1 JRNL REVDAT 1 31-JAN-94 1TCG 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 1TCG 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 11 CD - CE - NZ ANGL. DEV. = -30.1 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 LYS A 9 49.05 -151.36 REMARK 500 LYS A 11 29.11 -78.75 REMARK 500 CYS A 15 22.19 -156.97 REMARK 500 CYS A 21 -72.14 -106.00 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 0.30 SIDE_CHAIN REMARK 500 ARG A 13 0.31 SIDE_CHAIN REMARK 500 ARG A 19 0.16 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: 1TCJ RELATED DB: PDB DBREF 1TCG A 1 22 UNP P01523 CXM1_CONGE 1 22 SEQADV 1TCG HYP A 6 UNP P01523 PRO 6 CONFLICT SEQADV 1TCG HYP A 7 UNP P01523 PRO 7 CONFLICT SEQADV 1TCG HYP A 17 UNP P01523 PRO 17 CONFLICT SEQRES 1 A 23 ARG ASP CYS CYS THR HYP HYP LYS LYS CYS LYS ASP ARG SEQRES 2 A 23 GLN CYS LYS HYP GLN ARG CYS CYS ALA NH2 MODRES 1TCG HYP A 6 PRO 4-HYDROXYPROLINE MODRES 1TCG HYP A 7 PRO 4-HYDROXYPROLINE MODRES 1TCG 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 HELIX 1 1 ASP A 12 LYS A 16 5 5 SSBOND *** CYS A 3 CYS A 15 1555 1555 2.02 SSBOND *** CYS A 4 CYS A 20 1555 1555 2.02 SSBOND *** 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 1.31 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 *** AC1 2 CYS A 21 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 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 6 HYP H : A 6 HYP N : A 5 THR C :(H bumps) USER MOD NoAdj-H: A 7 HYP H : A 7 HYP N : A 6 HYP C :(H bumps) USER MOD NoAdj-H: A 17 HYP H : A 17 HYP N : A 16 LYS C :(H bumps) USER MOD Single : A 1 ARG N :NH3+ -167:sc= -0.0142 (180deg=-0.252) USER MOD Single : A 5 THR OG1 : rot -160:sc= -1.7 USER MOD Single : A 6 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 7 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.589!) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.861 K(o=-0.86,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.000 0.000 0.000 1.00 1.98 N ATOM 2 CA ARG A 1 -0.315 0.430 -1.387 1.00 1.39 C ATOM 3 C ARG A 1 0.925 0.311 -2.270 1.00 1.01 C ATOM 4 O ARG A 1 1.958 0.875 -1.970 1.00 1.18 O ATOM 5 CB ARG A 1 -0.772 1.894 -1.387 1.00 1.58 C ATOM 6 CG ARG A 1 -2.090 2.009 -0.618 1.00 1.92 C ATOM 7 CD ARG A 1 -2.634 3.432 -0.764 1.00 2.57 C ATOM 8 NE ARG A 1 -3.459 3.758 0.433 1.00 3.18 N ATOM 9 CZ ARG A 1 -2.868 3.985 1.573 1.00 3.64 C ATOM 10 NH1 ARG A 1 -2.156 5.070 1.708 1.00 4.36 N ATOM 11 NH2 ARG A 1 -3.006 3.119 2.539 1.00 3.77 N ATOM 0 H1 ARG A 1 -0.884 -0.127 0.533 1.00 1.98 H new ATOM 0 H2 ARG A 1 0.521 -0.900 -0.025 1.00 1.98 H new ATOM 0 H3 ARG A 1 0.584 0.725 0.464 1.00 1.98 H new ATOM 0 HA ARG A 1 -1.107 -0.211 -1.774 1.00 1.39 H new ATOM 0 HB2 ARG A 1 -0.012 2.525 -0.926 1.00 1.58 H new ATOM 0 HB3 ARG A 1 -0.902 2.247 -2.410 1.00 1.58 H new ATOM 0 HG2 ARG A 1 -2.813 1.289 -1.002 1.00 1.92 H new ATOM 0 HG3 ARG A 1 -1.933 1.773 0.434 1.00 1.92 H new ATOM 0 HD2 ARG A 1 -1.812 4.142 -0.860 1.00 2.57 H new ATOM 0 HD3 ARG A 1 -3.235 3.515 -1.670 1.00 2.57 H new ATOM 0 HE ARG A 1 -4.475 3.803 0.362 1.00 3.18 H new ATOM 0 HH11 ARG A 1 -2.069 5.723 0.929 1.00 4.36 H new ATOM 0 HH12 ARG A 1 -1.686 5.265 2.592 1.00 4.36 H new ATOM 0 HH21 ARG A 1 -3.569 2.281 2.396 1.00 3.77 H new ATOM 0 HH22 ARG A 1 -2.551 3.280 3.437 1.00 3.77 H new ATOM 27 N ASP A 2 0.799 -0.420 -3.345 1.00 0.80 N ATOM 28 CA ASP A 2 1.963 -0.582 -4.255 1.00 0.56 C ATOM 29 C ASP A 2 1.518 -0.720 -5.698 1.00 0.46 C ATOM 30 O ASP A 2 0.351 -0.890 -5.986 1.00 0.56 O ATOM 31 CB ASP A 2 2.742 -1.836 -3.850 1.00 0.79 C ATOM 32 CG ASP A 2 4.221 -1.481 -3.688 1.00 1.19 C ATOM 33 OD1 ASP A 2 4.557 -1.040 -2.601 1.00 1.55 O ATOM 34 OD2 ASP A 2 4.933 -1.671 -4.661 1.00 1.48 O ATOM 0 H ASP A 2 -0.052 -0.906 -3.628 1.00 0.80 H new ATOM 0 HA ASP A 2 2.591 0.305 -4.172 1.00 0.56 H new ATOM 0 HB2 ASP A 2 2.348 -2.237 -2.916 1.00 0.79 H new ATOM 0 HB3 ASP A 2 2.623 -2.612 -4.606 1.00 0.79 H new ATOM 39 N CYS A 3 2.476 -0.657 -6.572 1.00 0.43 N ATOM 40 CA CYS A 3 2.165 -0.774 -8.012 1.00 0.37 C ATOM 41 C CYS A 3 1.279 -1.967 -8.332 1.00 0.37 C ATOM 42 O CYS A 3 0.522 -1.921 -9.279 1.00 0.53 O ATOM 43 CB CYS A 3 3.481 -0.949 -8.780 1.00 0.34 C ATOM 44 SG CYS A 3 4.912 -0.028 -8.173 1.00 0.34 S ATOM 0 H CYS A 3 3.463 -0.529 -6.348 1.00 0.43 H new ATOM 0 HA CYS A 3 1.629 0.130 -8.302 1.00 0.37 H new ATOM 0 HB2 CYS A 3 3.735 -2.009 -8.780 1.00 0.34 H new ATOM 0 HB3 CYS A 3 3.309 -0.663 -9.817 1.00 0.34 H new ATOM 49 N CYS A 4 1.374 -3.007 -7.548 1.00 0.37 N ATOM 50 CA CYS A 4 0.524 -4.191 -7.840 1.00 0.42 C ATOM 51 C CYS A 4 -0.076 -4.825 -6.587 1.00 0.35 C ATOM 52 O CYS A 4 -0.844 -5.761 -6.689 1.00 0.36 O ATOM 53 CB CYS A 4 1.413 -5.218 -8.539 1.00 0.51 C ATOM 54 SG CYS A 4 3.197 -4.928 -8.529 1.00 0.54 S ATOM 0 H CYS A 4 1.988 -3.087 -6.738 1.00 0.37 H new ATOM 0 HA CYS A 4 -0.315 -3.870 -8.457 1.00 0.42 H new ATOM 0 HB2 CYS A 4 1.228 -6.189 -8.080 1.00 0.51 H new ATOM 0 HB3 CYS A 4 1.090 -5.290 -9.578 1.00 0.51 H new ATOM 59 N THR A 5 0.271 -4.337 -5.430 1.00 0.39 N ATOM 60 CA THR A 5 -0.321 -4.957 -4.218 1.00 0.41 C ATOM 61 C THR A 5 -1.752 -4.411 -4.049 1.00 0.37 C ATOM 62 O THR A 5 -1.977 -3.239 -4.269 1.00 0.42 O ATOM 63 CB THR A 5 0.504 -4.553 -2.987 1.00 0.56 C ATOM 64 OG1 THR A 5 1.836 -4.441 -3.446 1.00 0.62 O ATOM 65 CG2 THR A 5 0.565 -5.663 -1.919 1.00 0.69 C ATOM 0 H THR A 5 0.916 -3.563 -5.274 1.00 0.39 H new ATOM 0 HA THR A 5 -0.329 -6.042 -4.317 1.00 0.41 H new ATOM 0 HB THR A 5 0.062 -3.655 -2.556 1.00 0.56 H new ATOM 0 HG1 THR A 5 2.450 -4.500 -2.685 1.00 0.62 H new ATOM 0 HG21 THR A 5 1.161 -5.321 -1.073 1.00 0.69 H new ATOM 0 HG22 THR A 5 -0.444 -5.898 -1.581 1.00 0.69 H new ATOM 0 HG23 THR A 5 1.021 -6.555 -2.347 1.00 0.69 H new HETATM 73 N HYP A 6 -2.695 -5.244 -3.660 1.00 0.37 N HETATM 74 CA HYP A 6 -4.091 -4.789 -3.479 1.00 0.48 C HETATM 75 C HYP A 6 -4.199 -3.665 -2.423 1.00 0.59 C HETATM 76 O HYP A 6 -3.799 -3.871 -1.295 1.00 0.62 O HETATM 77 CB HYP A 6 -4.828 -6.030 -2.938 1.00 0.51 C HETATM 78 CG HYP A 6 -3.762 -7.120 -2.698 1.00 0.41 C HETATM 79 CD HYP A 6 -2.467 -6.668 -3.350 1.00 0.38 C HETATM 80 OD1 HYP A 6 -4.192 -8.254 -3.435 1.00 0.46 O HETATM 0 HD23 HYP A 6 -2.253 -7.242 -4.251 1.00 0.38 H new HETATM 0 HD22 HYP A 6 -1.617 -6.799 -2.680 1.00 0.38 H new HETATM 0 HG HYP A 6 -3.626 -7.317 -1.635 1.00 0.41 H new HETATM 0 HD1 HYP A 6 -3.547 -8.983 -3.320 1.00 0.46 H new HETATM 0 HB3 HYP A 6 -5.353 -5.794 -2.012 1.00 0.51 H new HETATM 0 HB2 HYP A 6 -5.578 -6.374 -3.650 1.00 0.51 H new HETATM 0 HA HYP A 6 -4.496 -4.395 -4.411 1.00 0.48 H new HETATM 88 N HYP A 7 -4.728 -2.492 -2.770 1.00 0.72 N HETATM 89 CA HYP A 7 -5.215 -2.120 -4.130 1.00 0.76 C HETATM 90 C HYP A 7 -4.046 -1.889 -5.093 1.00 0.61 C HETATM 91 O HYP A 7 -3.168 -1.099 -4.810 1.00 0.66 O HETATM 92 CB HYP A 7 -5.938 -0.774 -3.928 1.00 0.95 C HETATM 93 CG HYP A 7 -5.691 -0.334 -2.471 1.00 1.02 C HETATM 94 CD HYP A 7 -4.912 -1.437 -1.753 1.00 0.88 C HETATM 95 OD1 HYP A 7 -6.972 -0.312 -1.859 1.00 1.18 O HETATM 0 HD23 HYP A 7 -5.462 -1.812 -0.889 1.00 0.88 H new HETATM 0 HD22 HYP A 7 -3.954 -1.070 -1.386 1.00 0.88 H new HETATM 0 HG HYP A 7 -5.160 0.617 -2.428 1.00 1.02 H new HETATM 0 HD1 HYP A 7 -6.882 -0.039 -0.922 1.00 1.18 H new HETATM 0 HB3 HYP A 7 -5.559 -0.026 -4.625 1.00 0.95 H new HETATM 0 HB2 HYP A 7 -7.005 -0.878 -4.122 1.00 0.95 H new HETATM 0 HA HYP A 7 -5.844 -2.905 -4.550 1.00 0.76 H new ATOM 103 N LYS A 8 -4.044 -2.569 -6.207 1.00 0.54 N ATOM 104 CA LYS A 8 -2.921 -2.365 -7.166 1.00 0.41 C ATOM 105 C LYS A 8 -2.738 -0.877 -7.458 1.00 0.47 C ATOM 106 O LYS A 8 -3.623 -0.084 -7.201 1.00 1.03 O ATOM 107 CB LYS A 8 -3.254 -3.083 -8.479 1.00 0.53 C ATOM 108 CG LYS A 8 -3.452 -4.577 -8.200 1.00 0.55 C ATOM 109 CD LYS A 8 -2.949 -5.398 -9.394 1.00 0.73 C ATOM 110 CE LYS A 8 -3.004 -6.882 -9.035 1.00 1.35 C ATOM 111 NZ LYS A 8 -3.603 -7.668 -10.151 1.00 1.73 N ATOM 0 H LYS A 8 -4.755 -3.243 -6.491 1.00 0.54 H new ATOM 0 HA LYS A 8 -2.004 -2.763 -6.730 1.00 0.41 H new ATOM 0 HB2 LYS A 8 -4.157 -2.660 -8.920 1.00 0.53 H new ATOM 0 HB3 LYS A 8 -2.450 -2.939 -9.200 1.00 0.53 H new ATOM 0 HG2 LYS A 8 -2.912 -4.863 -7.297 1.00 0.55 H new ATOM 0 HG3 LYS A 8 -4.507 -4.787 -8.021 1.00 0.55 H new ATOM 0 HD2 LYS A 8 -3.563 -5.200 -10.273 1.00 0.73 H new ATOM 0 HD3 LYS A 8 -1.929 -5.109 -9.647 1.00 0.73 H new ATOM 0 HE2 LYS A 8 -2.000 -7.248 -8.823 1.00 1.35 H new ATOM 0 HE3 LYS A 8 -3.592 -7.021 -8.128 1.00 1.35 H new ATOM 0 HZ1 LYS A 8 -3.633 -8.674 -9.890 1.00 1.73 H new ATOM 0 HZ2 LYS A 8 -4.569 -7.329 -10.335 1.00 1.73 H new ATOM 0 HZ3 LYS A 8 -3.026 -7.549 -11.008 1.00 1.73 H new ATOM 125 N LYS A 9 -1.599 -0.517 -7.989 1.00 0.31 N ATOM 126 CA LYS A 9 -1.375 0.923 -8.291 1.00 0.38 C ATOM 127 C LYS A 9 -0.419 1.120 -9.463 1.00 0.32 C ATOM 128 O LYS A 9 0.515 1.892 -9.376 1.00 0.40 O ATOM 129 CB LYS A 9 -0.784 1.598 -7.046 1.00 0.49 C ATOM 130 CG LYS A 9 -0.789 3.114 -7.248 1.00 0.82 C ATOM 131 CD LYS A 9 -1.788 3.745 -6.277 1.00 0.96 C ATOM 132 CE LYS A 9 -1.804 5.261 -6.483 1.00 1.91 C ATOM 133 NZ LYS A 9 -2.447 5.939 -5.322 1.00 2.59 N ATOM 0 H LYS A 9 -0.830 -1.145 -8.222 1.00 0.31 H new ATOM 0 HA LYS A 9 -2.333 1.366 -8.564 1.00 0.38 H new ATOM 0 HB2 LYS A 9 -1.367 1.334 -6.163 1.00 0.49 H new ATOM 0 HB3 LYS A 9 0.233 1.245 -6.874 1.00 0.49 H new ATOM 0 HG2 LYS A 9 0.208 3.519 -7.078 1.00 0.82 H new ATOM 0 HG3 LYS A 9 -1.060 3.356 -8.276 1.00 0.82 H new ATOM 0 HD2 LYS A 9 -2.784 3.333 -6.443 1.00 0.96 H new ATOM 0 HD3 LYS A 9 -1.513 3.509 -5.249 1.00 0.96 H new ATOM 0 HE2 LYS A 9 -0.785 5.628 -6.607 1.00 1.91 H new ATOM 0 HE3 LYS A 9 -2.344 5.504 -7.398 1.00 1.91 H new ATOM 0 HZ1 LYS A 9 -2.449 6.967 -5.478 1.00 2.59 H new ATOM 0 HZ2 LYS A 9 -3.426 5.602 -5.221 1.00 2.59 H new ATOM 0 HZ3 LYS A 9 -1.915 5.722 -4.455 1.00 2.59 H new ATOM 147 N CYS A 10 -0.663 0.427 -10.542 1.00 0.41 N ATOM 148 CA CYS A 10 0.240 0.586 -11.710 1.00 0.39 C ATOM 149 C CYS A 10 -0.163 1.801 -12.536 1.00 0.40 C ATOM 150 O CYS A 10 0.341 2.016 -13.620 1.00 0.57 O ATOM 151 CB CYS A 10 0.147 -0.653 -12.600 1.00 0.41 C ATOM 152 SG CYS A 10 0.787 -2.209 -11.936 1.00 0.51 S ATOM 0 H CYS A 10 -1.434 -0.230 -10.662 1.00 0.41 H new ATOM 0 HA CYS A 10 1.257 0.717 -11.342 1.00 0.39 H new ATOM 0 HB2 CYS A 10 -0.901 -0.804 -12.858 1.00 0.41 H new ATOM 0 HB3 CYS A 10 0.677 -0.441 -13.529 1.00 0.41 H new ATOM 157 N LYS A 11 -1.068 2.570 -12.006 1.00 0.53 N ATOM 158 CA LYS A 11 -1.522 3.777 -12.741 1.00 0.54 C ATOM 159 C LYS A 11 -0.505 4.899 -12.591 1.00 0.49 C ATOM 160 O LYS A 11 -0.850 6.064 -12.625 1.00 0.55 O ATOM 161 CB LYS A 11 -2.841 4.232 -12.121 1.00 0.65 C ATOM 162 CG LYS A 11 -3.783 4.716 -13.227 1.00 1.14 C ATOM 163 CD LYS A 11 -5.123 5.125 -12.609 1.00 1.38 C ATOM 164 CE LYS A 11 -6.224 4.961 -13.660 1.00 2.28 C ATOM 165 NZ LYS A 11 -7.081 4.925 -12.440 1.00 3.19 N ATOM 0 H LYS A 11 -1.511 2.416 -11.100 1.00 0.53 H new ATOM 0 HA LYS A 11 -1.639 3.542 -13.799 1.00 0.54 H new ATOM 0 HB2 LYS A 11 -3.300 3.410 -11.571 1.00 0.65 H new ATOM 0 HB3 LYS A 11 -2.661 5.034 -11.405 1.00 0.65 H new ATOM 0 HG2 LYS A 11 -3.340 5.561 -13.754 1.00 1.14 H new ATOM 0 HG3 LYS A 11 -3.935 3.926 -13.962 1.00 1.14 H new ATOM 0 HD2 LYS A 11 -5.340 4.508 -11.737 1.00 1.38 H new ATOM 0 HD3 LYS A 11 -5.080 6.159 -12.266 1.00 1.38 H new ATOM 0 HE2 LYS A 11 -6.378 5.796 -14.344 1.00 2.28 H new ATOM 0 HE3 LYS A 11 -6.194 4.055 -14.265 1.00 2.28 H new ATOM 0 HZ1 LYS A 11 -8.036 5.261 -12.677 1.00 3.19 H new ATOM 0 HZ2 LYS A 11 -7.136 3.950 -12.083 1.00 3.19 H new ATOM 0 HZ3 LYS A 11 -6.669 5.539 -11.708 1.00 3.19 H new ATOM 179 N ASP A 12 0.730 4.516 -12.425 1.00 0.41 N ATOM 180 CA ASP A 12 1.804 5.540 -12.266 1.00 0.39 C ATOM 181 C ASP A 12 3.039 5.187 -13.093 1.00 0.30 C ATOM 182 O ASP A 12 3.316 4.030 -13.338 1.00 0.47 O ATOM 183 CB ASP A 12 2.202 5.586 -10.787 1.00 0.48 C ATOM 184 CG ASP A 12 1.717 6.901 -10.173 1.00 0.56 C ATOM 185 OD1 ASP A 12 0.556 6.928 -9.798 1.00 0.95 O ATOM 186 OD2 ASP A 12 2.534 7.805 -10.114 1.00 0.67 O ATOM 0 H ASP A 12 1.043 3.546 -12.392 1.00 0.41 H new ATOM 0 HA ASP A 12 1.426 6.503 -12.610 1.00 0.39 H new ATOM 0 HB2 ASP A 12 1.766 4.740 -10.255 1.00 0.48 H new ATOM 0 HB3 ASP A 12 3.284 5.502 -10.687 1.00 0.48 H new ATOM 191 N ARG A 13 3.760 6.199 -13.502 1.00 0.35 N ATOM 192 CA ARG A 13 4.983 5.950 -14.314 1.00 0.36 C ATOM 193 C ARG A 13 6.066 5.279 -13.472 1.00 0.31 C ATOM 194 O ARG A 13 6.852 4.502 -13.972 1.00 0.38 O ATOM 195 CB ARG A 13 5.513 7.300 -14.814 1.00 0.54 C ATOM 196 CG ARG A 13 6.019 8.115 -13.620 1.00 1.30 C ATOM 197 CD ARG A 13 5.843 9.605 -13.916 1.00 1.54 C ATOM 198 NE ARG A 13 6.399 9.902 -15.266 1.00 1.86 N ATOM 199 CZ ARG A 13 7.220 10.906 -15.413 1.00 2.65 C ATOM 200 NH1 ARG A 13 8.472 10.753 -15.077 1.00 3.20 N ATOM 201 NH2 ARG A 13 6.761 12.031 -15.889 1.00 3.27 N ATOM 0 H ARG A 13 3.555 7.179 -13.309 1.00 0.35 H new ATOM 0 HA ARG A 13 4.731 5.293 -15.147 1.00 0.36 H new ATOM 0 HB2 ARG A 13 6.319 7.145 -15.532 1.00 0.54 H new ATOM 0 HB3 ARG A 13 4.724 7.844 -15.333 1.00 0.54 H new ATOM 0 HG2 ARG A 13 5.468 7.844 -12.720 1.00 1.30 H new ATOM 0 HG3 ARG A 13 7.069 7.891 -13.431 1.00 1.30 H new ATOM 0 HD2 ARG A 13 4.788 9.874 -13.876 1.00 1.54 H new ATOM 0 HD3 ARG A 13 6.353 10.202 -13.160 1.00 1.54 H new ATOM 0 HE ARG A 13 6.141 9.326 -16.067 1.00 1.86 H new ATOM 0 HH11 ARG A 13 8.795 9.859 -14.706 1.00 3.20 H new ATOM 0 HH12 ARG A 13 9.127 11.527 -15.185 1.00 3.20 H new ATOM 0 HH21 ARG A 13 5.776 12.115 -16.139 1.00 3.27 H new ATOM 0 HH22 ARG A 13 7.388 12.827 -16.011 1.00 3.27 H new ATOM 215 N GLN A 14 6.091 5.601 -12.209 1.00 0.33 N ATOM 216 CA GLN A 14 7.112 4.993 -11.315 1.00 0.41 C ATOM 217 C GLN A 14 6.586 3.686 -10.735 1.00 0.36 C ATOM 218 O GLN A 14 7.009 3.246 -9.684 1.00 0.48 O ATOM 219 CB GLN A 14 7.372 5.966 -10.165 1.00 0.58 C ATOM 220 CG GLN A 14 8.880 6.170 -10.006 1.00 1.16 C ATOM 221 CD GLN A 14 9.135 7.205 -8.910 1.00 1.58 C ATOM 222 OE1 GLN A 14 8.252 7.556 -8.153 1.00 2.42 O ATOM 223 NE2 GLN A 14 10.329 7.719 -8.790 1.00 2.41 N ATOM 0 H GLN A 14 5.451 6.256 -11.760 1.00 0.33 H new ATOM 0 HA GLN A 14 8.024 4.795 -11.878 1.00 0.41 H new ATOM 0 HB2 GLN A 14 6.883 6.920 -10.363 1.00 0.58 H new ATOM 0 HB3 GLN A 14 6.947 5.576 -9.240 1.00 0.58 H new ATOM 0 HG2 GLN A 14 9.362 5.226 -9.751 1.00 1.16 H new ATOM 0 HG3 GLN A 14 9.315 6.505 -10.948 1.00 1.16 H new ATOM 0 HE21 GLN A 14 11.075 7.429 -9.422 1.00 2.41 H new ATOM 0 HE22 GLN A 14 10.516 8.411 -8.064 1.00 2.41 H new ATOM 232 N CYS A 15 5.671 3.095 -11.444 1.00 0.22 N ATOM 233 CA CYS A 15 5.079 1.820 -10.987 1.00 0.20 C ATOM 234 C CYS A 15 4.514 1.089 -12.192 1.00 0.21 C ATOM 235 O CYS A 15 3.645 0.256 -12.069 1.00 0.29 O ATOM 236 CB CYS A 15 3.956 2.167 -10.002 1.00 0.27 C ATOM 237 SG CYS A 15 4.294 1.892 -8.246 1.00 0.33 S ATOM 0 H CYS A 15 5.307 3.447 -12.329 1.00 0.22 H new ATOM 0 HA CYS A 15 5.818 1.182 -10.503 1.00 0.20 H new ATOM 0 HB2 CYS A 15 3.698 3.217 -10.137 1.00 0.27 H new ATOM 0 HB3 CYS A 15 3.075 1.585 -10.273 1.00 0.27 H new ATOM 242 N LYS A 16 5.031 1.442 -13.344 1.00 0.23 N ATOM 243 CA LYS A 16 4.567 0.805 -14.602 1.00 0.28 C ATOM 244 C LYS A 16 5.632 -0.095 -15.257 1.00 0.34 C ATOM 245 O LYS A 16 5.312 -1.151 -15.762 1.00 0.40 O ATOM 246 CB LYS A 16 4.188 1.909 -15.596 1.00 0.33 C ATOM 247 CG LYS A 16 2.735 1.708 -16.029 1.00 0.47 C ATOM 248 CD LYS A 16 2.352 2.800 -17.029 1.00 0.52 C ATOM 249 CE LYS A 16 1.280 3.694 -16.404 1.00 0.63 C ATOM 250 NZ LYS A 16 0.919 4.801 -17.333 1.00 0.99 N ATOM 0 H LYS A 16 5.758 2.148 -13.461 1.00 0.23 H new ATOM 0 HA LYS A 16 3.718 0.171 -14.348 1.00 0.28 H new ATOM 0 HB2 LYS A 16 4.312 2.889 -15.136 1.00 0.33 H new ATOM 0 HB3 LYS A 16 4.848 1.878 -16.463 1.00 0.33 H new ATOM 0 HG2 LYS A 16 2.611 0.724 -16.482 1.00 0.47 H new ATOM 0 HG3 LYS A 16 2.076 1.745 -15.162 1.00 0.47 H new ATOM 0 HD2 LYS A 16 3.228 3.392 -17.294 1.00 0.52 H new ATOM 0 HD3 LYS A 16 1.979 2.353 -17.950 1.00 0.52 H new ATOM 0 HE2 LYS A 16 0.394 3.102 -16.172 1.00 0.63 H new ATOM 0 HE3 LYS A 16 1.644 4.105 -15.463 1.00 0.63 H new ATOM 0 HZ1 LYS A 16 0.190 5.399 -16.894 1.00 0.99 H new ATOM 0 HZ2 LYS A 16 1.763 5.375 -17.534 1.00 0.99 H new ATOM 0 HZ3 LYS A 16 0.552 4.403 -18.221 1.00 0.99 H new HETATM 264 N HYP A 17 6.880 0.332 -15.253 1.00 0.37 N HETATM 265 CA HYP A 17 7.966 -0.463 -15.860 1.00 0.49 C HETATM 266 C HYP A 17 8.271 -1.702 -15.021 1.00 0.58 C HETATM 267 O HYP A 17 9.385 -2.188 -14.998 1.00 1.13 O HETATM 268 CB HYP A 17 9.184 0.483 -15.869 1.00 0.60 C HETATM 269 CG HYP A 17 8.738 1.800 -15.197 1.00 0.50 C HETATM 270 CD HYP A 17 7.312 1.614 -14.670 1.00 0.36 C HETATM 271 OD1 HYP A 17 8.639 2.747 -16.250 1.00 0.56 O HETATM 0 HD23 HYP A 17 6.662 2.432 -14.980 1.00 0.36 H new HETATM 0 HD22 HYP A 17 7.290 1.585 -13.581 1.00 0.36 H new HETATM 0 HG HYP A 17 9.420 2.094 -14.399 1.00 0.50 H new HETATM 0 HD1 HYP A 17 8.356 3.612 -15.887 1.00 0.56 H new HETATM 0 HB3 HYP A 17 10.021 0.039 -15.330 1.00 0.60 H new HETATM 0 HB2 HYP A 17 9.523 0.666 -16.889 1.00 0.60 H new HETATM 0 HA HYP A 17 7.701 -0.818 -16.856 1.00 0.49 H new ATOM 279 N GLN A 18 7.264 -2.193 -14.355 1.00 0.49 N ATOM 280 CA GLN A 18 7.443 -3.380 -13.516 1.00 0.63 C ATOM 281 C GLN A 18 7.060 -4.628 -14.287 1.00 0.62 C ATOM 282 O GLN A 18 6.688 -4.577 -15.442 1.00 1.14 O ATOM 283 CB GLN A 18 6.486 -3.251 -12.322 1.00 0.83 C ATOM 284 CG GLN A 18 7.234 -2.702 -11.110 1.00 0.88 C ATOM 285 CD GLN A 18 8.078 -1.495 -11.532 1.00 1.53 C ATOM 286 OE1 GLN A 18 7.615 -0.614 -12.229 1.00 2.34 O ATOM 287 NE2 GLN A 18 9.318 -1.417 -11.133 1.00 2.20 N ATOM 0 H GLN A 18 6.319 -1.809 -14.365 1.00 0.49 H new ATOM 0 HA GLN A 18 8.483 -3.454 -13.199 1.00 0.63 H new ATOM 0 HB2 GLN A 18 5.658 -2.590 -12.579 1.00 0.83 H new ATOM 0 HB3 GLN A 18 6.055 -4.224 -12.084 1.00 0.83 H new ATOM 0 HG2 GLN A 18 6.526 -2.410 -10.334 1.00 0.88 H new ATOM 0 HG3 GLN A 18 7.874 -3.475 -10.684 1.00 0.88 H new ATOM 0 HE21 GLN A 18 9.713 -2.153 -10.548 1.00 2.20 H new ATOM 0 HE22 GLN A 18 9.893 -0.620 -11.406 1.00 2.20 H new ATOM 296 N ARG A 19 7.162 -5.716 -13.613 1.00 0.43 N ATOM 297 CA ARG A 19 6.817 -7.014 -14.239 1.00 0.46 C ATOM 298 C ARG A 19 5.364 -7.343 -13.930 1.00 0.41 C ATOM 299 O ARG A 19 4.755 -8.181 -14.564 1.00 0.53 O ATOM 300 CB ARG A 19 7.712 -8.104 -13.636 1.00 0.61 C ATOM 301 CG ARG A 19 8.484 -8.804 -14.757 1.00 1.35 C ATOM 302 CD ARG A 19 9.339 -9.921 -14.153 1.00 1.75 C ATOM 303 NE ARG A 19 9.915 -10.743 -15.254 1.00 2.25 N ATOM 304 CZ ARG A 19 11.190 -10.653 -15.523 1.00 3.12 C ATOM 305 NH1 ARG A 19 11.801 -9.518 -15.318 1.00 3.91 N ATOM 306 NH2 ARG A 19 11.811 -11.702 -15.989 1.00 3.68 N ATOM 0 H ARG A 19 7.472 -5.772 -12.643 1.00 0.43 H new ATOM 0 HA ARG A 19 6.964 -6.960 -15.318 1.00 0.46 H new ATOM 0 HB2 ARG A 19 8.407 -7.665 -12.920 1.00 0.61 H new ATOM 0 HB3 ARG A 19 7.106 -8.827 -13.090 1.00 0.61 H new ATOM 0 HG2 ARG A 19 7.791 -9.216 -15.491 1.00 1.35 H new ATOM 0 HG3 ARG A 19 9.116 -8.088 -15.282 1.00 1.35 H new ATOM 0 HD2 ARG A 19 10.137 -9.496 -13.544 1.00 1.75 H new ATOM 0 HD3 ARG A 19 8.733 -10.545 -13.495 1.00 1.75 H new ATOM 0 HE ARG A 19 9.319 -11.371 -15.793 1.00 2.25 H new ATOM 0 HH11 ARG A 19 11.283 -8.719 -14.953 1.00 3.91 H new ATOM 0 HH12 ARG A 19 12.796 -9.430 -15.523 1.00 3.91 H new ATOM 0 HH21 ARG A 19 11.301 -12.573 -16.137 1.00 3.68 H new ATOM 0 HH22 ARG A 19 12.807 -11.651 -16.205 1.00 3.68 H new ATOM 320 N CYS A 20 4.842 -6.661 -12.946 1.00 0.37 N ATOM 321 CA CYS A 20 3.429 -6.895 -12.552 1.00 0.50 C ATOM 322 C CYS A 20 2.492 -5.944 -13.294 1.00 0.66 C ATOM 323 O CYS A 20 1.295 -6.149 -13.329 1.00 1.29 O ATOM 324 CB CYS A 20 3.314 -6.622 -11.048 1.00 0.61 C ATOM 325 SG CYS A 20 3.701 -4.943 -10.486 1.00 0.58 S ATOM 0 H CYS A 20 5.335 -5.954 -12.401 1.00 0.37 H new ATOM 0 HA CYS A 20 3.148 -7.919 -12.798 1.00 0.50 H new ATOM 0 HB2 CYS A 20 2.296 -6.857 -10.738 1.00 0.61 H new ATOM 0 HB3 CYS A 20 3.974 -7.315 -10.526 1.00 0.61 H new ATOM 330 N CYS A 21 3.064 -4.923 -13.875 1.00 0.35 N ATOM 331 CA CYS A 21 2.241 -3.932 -14.623 1.00 0.47 C ATOM 332 C CYS A 21 2.407 -4.091 -16.132 1.00 0.62 C ATOM 333 O CYS A 21 1.512 -4.555 -16.811 1.00 0.76 O ATOM 334 CB CYS A 21 2.723 -2.541 -14.215 1.00 0.45 C ATOM 335 SG CYS A 21 2.738 -2.192 -12.444 1.00 0.45 S ATOM 0 H CYS A 21 4.066 -4.734 -13.863 1.00 0.35 H new ATOM 0 HA CYS A 21 1.188 -4.084 -14.386 1.00 0.47 H new ATOM 0 HB2 CYS A 21 3.733 -2.401 -14.601 1.00 0.45 H new ATOM 0 HB3 CYS A 21 2.090 -1.801 -14.705 1.00 0.45 H new ATOM 340 N ALA A 22 3.549 -3.703 -16.631 1.00 0.63 N ATOM 341 CA ALA A 22 3.785 -3.827 -18.093 1.00 0.83 C ATOM 342 C ALA A 22 3.589 -5.268 -18.558 1.00 1.01 C ATOM 343 O ALA A 22 3.429 -5.544 -19.730 1.00 1.75 O ATOM 344 CB ALA A 22 5.230 -3.406 -18.389 1.00 0.90 C ATOM 0 H ALA A 22 4.321 -3.309 -16.093 1.00 0.63 H new ATOM 0 HA ALA A 22 3.074 -3.191 -18.621 1.00 0.83 H new ATOM 0 HB1 ALA A 22 5.422 -3.491 -19.459 1.00 0.90 H new ATOM 0 HB2 ALA A 22 5.380 -2.373 -18.074 1.00 0.90 H new ATOM 0 HB3 ALA A 22 5.917 -4.055 -17.845 1.00 0.90 H new HETATM 350 N NH2 A 23 3.595 -6.223 -17.669 1.00 1.71 N TER 353 NH2 A 23 CONECT 44 237 CONECT 54 325 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 152 335 CONECT 237 44 CONECT 244 264 CONECT 264 244 265 270 CONECT 265 264 266 268 272 CONECT 266 265 267 279 CONECT 267 266 CONECT 268 265 269 273 274 CONECT 269 268 270 271 275 CONECT 270 264 269 276 277 CONECT 271 269 278 CONECT 272 265 CONECT 273 268 CONECT 274 268 CONECT 275 269 CONECT 276 270 CONECT 277 270 CONECT 278 271 CONECT 279 266 CONECT 325 54 CONECT 335 152 CONECT 342 350 CONECT 350 342 351 352 CONECT 351 350 CONECT 352 350 END