USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 245 hydrogens (0 hets) HEADER TRANSFERASE 24-SEP-01 1K18 TITLE MINIMIZED AVERAGE NMR STRUCTURE OF THE ZINC FINGER DOMAIN TITLE 2 OF HUMAN DNA POLYMERASE-ALPHA COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA POLYMERASE ALPHA CATALYTIC SUBUNIT; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: ZINC FINGER DOMAIN (RESIDUES 1347-1377); COMPND 5 EC: 2.7.7.7; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE SEQUENCE OCCURS NATURALLY IN HUMANS. KEYWDS ZINC FINGER PROTEIN, DNA BINDING DOMAIN, POLYMERASE-ALPHA, KEYWDS 2 TRANSFERASE EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR F.EVANICS,L.MAURMANN,W.W.YANG,R.N.BOSE REVDAT 3 24-FEB-09 1K18 1 VERSN REVDAT 2 13-APR-04 1K18 1 JRNL REVDAT 1 24-JUN-03 1K18 0 JRNL AUTH F.EVANICS,L.MAURMANN,W.W.YANG,R.N.BOSE JRNL TITL NUCLEAR MAGNETIC RESONANCE STRUCTURES OF THE ZINC JRNL TITL 2 FINGER DOMAIN OF HUMAN DNA POLYMERASE-ALPHA. JRNL REF BIOCHIM.BIOPHYS.ACTA V.1651 163 2003 JRNL REFN ISSN 0006-3002 JRNL PMID 14499601 JRNL DOI 10.1016/S1570-9639(03)00266-8 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH E.VOLCKOVA,F.EVANICS,W.W.YANG,R.N.BOSE REMARK 1 TITL UNWINDING OF DNA POLYMERASES BY THE ANTITUMOR REMARK 1 TITL 2 DRUG, CIS-DIAMMINEDICHLOROPLATINUM(II) REMARK 1 REF J.CHEM.SOC.,CHEM.COMMUN. V. 10 1128 2003 REMARK 1 REFN ISSN 1359-7345 REMARK 1 DOI 10.1039/B301356A REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DISCOVER 97.0 REMARK 3 AUTHORS : MSI REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: 190 NOE DERIVED DISTANCE RESTRAINTS REMARK 3 AND 4 DIHEDRAL ANGLE RESTRAINTS WERE USED FOR THE CALCULATIONS. REMARK 4 REMARK 4 1K18 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-OCT-01. REMARK 100 THE RCSB ID CODE IS RCSB014432. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 296 REMARK 210 PH : 6.8 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 3MM ZINC FINGER PEPTIDE; 3.6 REMARK 210 MM ZN(II)NITRATE REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, DQF-COSY, TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ, 500 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE, UNITY REMARK 210 SPECTROMETER MANUFACTURER : BRUKER, VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 3.0, CORMA 5.2, REMARK 210 MARDIGRAS 3.2, DGII 97.0 REMARK 210 METHOD USED : SIMULATED ANNEALING FOLLOWED REMARK 210 BY RESTRAINED MOLECULAR REMARK 210 MECHANICS 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: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR EXPERIMENTS. THE NOESY MIXING TIME WAS 200 MS. 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 LENGTHS 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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) 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 RES CSSEQI ATM2 DEVIATION REMARK 500 GLU A 3 CD GLU A 3 OE2 0.108 REMARK 500 GLU A 4 CD GLU A 4 OE2 0.108 REMARK 500 REMARK 500 REMARK: NULL 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 GLU A 4 N - CA - C ANGL. DEV. = 16.8 DEGREES REMARK 500 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 4.2 DEGREES REMARK 500 ARG A 10 NE - CZ - NH1 ANGL. DEV. = 4.1 DEGREES REMARK 500 ARG A 12 NE - CZ - NH1 ANGL. DEV. = 4.5 DEGREES REMARK 500 ARG A 12 NE - CZ - NH2 ANGL. DEV. = -3.1 DEGREES REMARK 500 HIS A 13 ND1 - CE1 - NE2 ANGL. DEV. = 8.4 DEGREES REMARK 500 ARG A 20 NE - CZ - NH1 ANGL. DEV. = 4.2 DEGREES REMARK 500 ARG A 20 NE - CZ - NH2 ANGL. DEV. = -3.0 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 GLU A 4 3.53 -66.40 REMARK 500 PRO A 15 20.86 -66.39 REMARK 500 PRO A 23 69.97 -113.27 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 GLU A 4 PRO A 5 138.79 REMARK 500 THR A 11 ARG A 12 149.47 REMARK 500 LEU A 14 PRO A 15 142.24 REMARK 500 PRO A 15 LEU A 16 129.27 REMARK 500 GLN A 17 PHE A 18 118.38 REMARK 500 SER A 19 ARG A 20 134.59 REMARK 500 LEU A 24 CYS A 25 -56.98 REMARK 500 PRO A 26 ALA A 27 62.89 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 PHE A 18 0.10 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1K0P RELATED DB: PDB REMARK 900 NMR STRUCTURES OF THE ZINC FINGER DOMAIN OF HUMAN DNA REMARK 900 POLYMERASE-ALPHA DBREF 1K18 A 1 31 UNP P09884 DPOA_HUMAN 1347 1377 SEQRES 1 A 31 ILE CYS GLU GLU PRO THR CYS ARG ASN ARG THR ARG HIS SEQRES 2 A 31 LEU PRO LEU GLN PHE SER ARG THR GLY PRO LEU CYS PRO SEQRES 3 A 31 ALA CYS MET LYS ALA HELIX 1 1 GLU A 4 HIS A 13 1 10 CISPEP 1 GLY A 22 PRO A 23 0 0.53 CISPEP 2 CYS A 25 PRO A 26 0 16.95 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 Set 1.1: A 2 CYS SG : rot -133:sc= -0.254 USER MOD Set 1.2: A 7 CYS SG : rot -123:sc= -1.19 USER MOD Set 1.3: A 25 CYS SG : rot 0:sc= -5.78! USER MOD Set 1.4: A 28 CYS SG : rot 38:sc= -0.74 USER MOD Single : A 1 ILE N :NH3+ -171:sc= -0.233 (180deg=-0.29) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0.433 X(o=0.43,f=0) USER MOD Single : A 11 THR OG1 : rot 80:sc= 0.954 USER MOD Single : A 13 HIS : no HD1:sc=-0.00169 K(o=-0.0017,f=-0.75) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 60:sc= -0.148 USER MOD Single : A 21 THR OG1 : rot -12:sc= 0.991 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00925) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 10.087 2.718 4.005 1.00 30.00 N ATOM 2 CA ILE A 1 9.247 1.497 4.152 1.00 30.00 C ATOM 3 C ILE A 1 9.076 0.689 2.819 1.00 30.00 C ATOM 4 O ILE A 1 9.488 -0.471 2.746 1.00 30.00 O ATOM 5 CB ILE A 1 7.957 1.816 4.953 1.00 30.00 C ATOM 6 CG1 ILE A 1 8.174 2.275 6.420 1.00 30.00 C ATOM 7 CG2 ILE A 1 6.832 0.755 4.892 1.00 30.00 C ATOM 8 CD1 ILE A 1 7.191 3.400 6.775 1.00 30.00 C ATOM 0 H1 ILE A 1 10.285 3.118 4.944 1.00 30.00 H new ATOM 0 H2 ILE A 1 10.983 2.469 3.539 1.00 30.00 H new ATOM 0 H3 ILE A 1 9.581 3.420 3.429 1.00 30.00 H new ATOM 0 HA ILE A 1 9.782 0.772 4.766 1.00 30.00 H new ATOM 0 HB ILE A 1 7.603 2.679 4.389 1.00 30.00 H new ATOM 0 HG12 ILE A 1 8.033 1.432 7.097 1.00 30.00 H new ATOM 0 HG13 ILE A 1 9.199 2.622 6.552 1.00 30.00 H new ATOM 0 HG21 ILE A 1 5.984 1.089 5.489 1.00 30.00 H new ATOM 0 HG22 ILE A 1 6.516 0.619 3.858 1.00 30.00 H new ATOM 0 HG23 ILE A 1 7.203 -0.191 5.286 1.00 30.00 H new ATOM 0 HD11 ILE A 1 7.353 3.713 7.806 1.00 30.00 H new ATOM 0 HD12 ILE A 1 7.352 4.248 6.109 1.00 30.00 H new ATOM 0 HD13 ILE A 1 6.169 3.039 6.662 1.00 30.00 H new ATOM 21 N CYS A 2 8.388 1.251 1.811 1.00 30.00 N ATOM 22 CA CYS A 2 7.859 0.479 0.652 1.00 30.00 C ATOM 23 C CYS A 2 8.873 -0.018 -0.449 1.00 30.00 C ATOM 24 O CYS A 2 8.888 0.442 -1.595 1.00 30.00 O ATOM 25 CB CYS A 2 6.710 1.343 0.084 1.00 30.00 C ATOM 26 SG CYS A 2 5.174 1.092 1.026 1.00 30.00 S ATOM 0 H CYS A 2 8.179 2.248 1.768 1.00 30.00 H new ATOM 0 HA CYS A 2 7.534 -0.494 1.019 1.00 30.00 H new ATOM 0 HB2 CYS A 2 6.992 2.395 0.116 1.00 30.00 H new ATOM 0 HB3 CYS A 2 6.544 1.090 -0.963 1.00 30.00 H new ATOM 0 HG CYS A 2 4.186 0.902 0.203 1.00 30.00 H new ATOM 32 N GLU A 3 9.603 -1.099 -0.136 1.00 30.00 N ATOM 33 CA GLU A 3 10.214 -2.005 -1.155 1.00 30.00 C ATOM 34 C GLU A 3 9.203 -3.154 -1.501 1.00 30.00 C ATOM 35 O GLU A 3 8.741 -3.859 -0.605 1.00 30.00 O ATOM 36 CB GLU A 3 11.554 -2.563 -0.602 1.00 30.00 C ATOM 37 CG GLU A 3 12.693 -1.519 -0.453 1.00 30.00 C ATOM 38 CD GLU A 3 14.008 -2.105 0.049 1.00 30.00 C ATOM 39 OE1 GLU A 3 14.340 -2.136 1.227 1.00 30.00 O ATOM 40 OE2 GLU A 3 14.776 -2.592 -0.962 1.00 30.00 O ATOM 0 H GLU A 3 9.794 -1.381 0.826 1.00 30.00 H new ATOM 0 HA GLU A 3 10.428 -1.460 -2.074 1.00 30.00 H new ATOM 0 HB2 GLU A 3 11.367 -3.014 0.372 1.00 30.00 H new ATOM 0 HB3 GLU A 3 11.897 -3.360 -1.262 1.00 30.00 H new ATOM 0 HG2 GLU A 3 12.864 -1.043 -1.418 1.00 30.00 H new ATOM 0 HG3 GLU A 3 12.369 -0.738 0.235 1.00 30.00 H new ATOM 48 N GLU A 4 8.829 -3.348 -2.777 1.00 30.00 N ATOM 49 CA GLU A 4 7.493 -3.924 -3.157 1.00 30.00 C ATOM 50 C GLU A 4 6.960 -5.376 -2.891 1.00 30.00 C ATOM 51 O GLU A 4 5.766 -5.550 -3.161 1.00 30.00 O ATOM 52 CB GLU A 4 7.251 -3.523 -4.639 1.00 30.00 C ATOM 53 CG GLU A 4 8.139 -4.215 -5.710 1.00 30.00 C ATOM 54 CD GLU A 4 7.854 -3.750 -7.133 1.00 30.00 C ATOM 55 OE1 GLU A 4 8.371 -2.763 -7.644 1.00 30.00 O ATOM 56 OE2 GLU A 4 6.959 -4.549 -7.773 1.00 30.00 O ATOM 0 H GLU A 4 9.421 -3.120 -3.575 1.00 30.00 H new ATOM 0 HA GLU A 4 6.897 -3.494 -2.352 1.00 30.00 H new ATOM 0 HB2 GLU A 4 6.208 -3.728 -4.880 1.00 30.00 H new ATOM 0 HB3 GLU A 4 7.392 -2.446 -4.726 1.00 30.00 H new ATOM 0 HG2 GLU A 4 9.187 -4.026 -5.478 1.00 30.00 H new ATOM 0 HG3 GLU A 4 7.989 -5.293 -5.652 1.00 30.00 H new ATOM 64 N PRO A 5 7.585 -6.366 -2.207 1.00 30.00 N ATOM 65 CA PRO A 5 6.805 -7.235 -1.274 1.00 30.00 C ATOM 66 C PRO A 5 6.104 -6.531 -0.048 1.00 30.00 C ATOM 67 O PRO A 5 5.097 -7.029 0.462 1.00 30.00 O ATOM 68 CB PRO A 5 7.856 -8.299 -0.909 1.00 30.00 C ATOM 69 CG PRO A 5 9.211 -7.593 -1.063 1.00 30.00 C ATOM 70 CD PRO A 5 9.031 -6.644 -2.251 1.00 30.00 C ATOM 0 HA PRO A 5 5.902 -7.634 -1.737 1.00 30.00 H new ATOM 0 HB2 PRO A 5 7.714 -8.661 0.109 1.00 30.00 H new ATOM 0 HB3 PRO A 5 7.786 -9.165 -1.568 1.00 30.00 H new ATOM 0 HG2 PRO A 5 9.476 -7.046 -0.158 1.00 30.00 H new ATOM 0 HG3 PRO A 5 10.011 -8.310 -1.248 1.00 30.00 H new ATOM 0 HD2 PRO A 5 9.624 -5.736 -2.141 1.00 30.00 H new ATOM 0 HD3 PRO A 5 9.329 -7.107 -3.192 1.00 30.00 H new ATOM 78 N THR A 6 6.570 -5.336 0.361 1.00 30.00 N ATOM 79 CA THR A 6 5.825 -4.416 1.270 1.00 30.00 C ATOM 80 C THR A 6 4.574 -3.791 0.568 1.00 30.00 C ATOM 81 O THR A 6 3.489 -3.953 1.085 1.00 30.00 O ATOM 82 CB THR A 6 6.794 -3.351 1.869 1.00 30.00 C ATOM 83 OG1 THR A 6 7.923 -3.978 2.466 1.00 30.00 O ATOM 84 CG2 THR A 6 6.187 -2.477 2.975 1.00 30.00 C ATOM 0 H THR A 6 7.478 -4.971 0.074 1.00 30.00 H new ATOM 0 HA THR A 6 5.427 -4.993 2.105 1.00 30.00 H new ATOM 0 HB THR A 6 7.047 -2.724 1.014 1.00 30.00 H new ATOM 0 HG1 THR A 6 8.520 -3.294 2.835 1.00 30.00 H new ATOM 0 HG21 THR A 6 6.935 -1.767 3.329 1.00 30.00 H new ATOM 0 HG22 THR A 6 5.329 -1.933 2.579 1.00 30.00 H new ATOM 0 HG23 THR A 6 5.865 -3.109 3.803 1.00 30.00 H new ATOM 92 N CYS A 7 4.668 -3.123 -0.591 1.00 30.00 N ATOM 93 CA CYS A 7 3.541 -2.825 -1.512 1.00 30.00 C ATOM 94 C CYS A 7 2.518 -3.856 -2.012 1.00 30.00 C ATOM 95 O CYS A 7 1.403 -3.516 -2.397 1.00 30.00 O ATOM 96 CB CYS A 7 4.123 -1.953 -2.658 1.00 30.00 C ATOM 97 SG CYS A 7 5.616 -0.968 -2.222 1.00 30.00 S ATOM 0 H CYS A 7 5.558 -2.759 -0.932 1.00 30.00 H new ATOM 0 HA CYS A 7 2.829 -2.352 -0.836 1.00 30.00 H new ATOM 0 HB2 CYS A 7 4.370 -2.604 -3.497 1.00 30.00 H new ATOM 0 HB3 CYS A 7 3.346 -1.270 -3.002 1.00 30.00 H new ATOM 0 HG CYS A 7 5.387 0.291 -2.450 1.00 30.00 H new ATOM 103 N ARG A 8 2.934 -5.090 -2.088 1.00 30.00 N ATOM 104 CA ARG A 8 1.959 -6.218 -1.999 1.00 30.00 C ATOM 105 C ARG A 8 1.148 -6.298 -0.657 1.00 30.00 C ATOM 106 O ARG A 8 -0.078 -6.173 -0.702 1.00 30.00 O ATOM 107 CB ARG A 8 2.675 -7.499 -2.464 1.00 30.00 C ATOM 108 CG ARG A 8 1.816 -8.783 -2.516 1.00 30.00 C ATOM 109 CD ARG A 8 2.582 -9.969 -3.115 1.00 30.00 C ATOM 110 NE ARG A 8 1.720 -11.180 -3.152 1.00 30.00 N ATOM 111 CZ ARG A 8 0.925 -11.547 -4.151 1.00 30.00 C ATOM 112 NH1 ARG A 8 0.774 -10.878 -5.255 1.00 30.00 N ATOM 113 NH2 ARG A 8 0.261 -12.638 -4.006 1.00 30.00 N ATOM 0 H ARG A 8 3.908 -5.368 -2.208 1.00 30.00 H new ATOM 0 HA ARG A 8 1.127 -6.041 -2.681 1.00 30.00 H new ATOM 0 HB2 ARG A 8 3.084 -7.321 -3.458 1.00 30.00 H new ATOM 0 HB3 ARG A 8 3.520 -7.679 -1.799 1.00 30.00 H new ATOM 0 HG2 ARG A 8 1.485 -9.038 -1.509 1.00 30.00 H new ATOM 0 HG3 ARG A 8 0.920 -8.595 -3.108 1.00 30.00 H new ATOM 0 HD2 ARG A 8 2.916 -9.722 -4.123 1.00 30.00 H new ATOM 0 HD3 ARG A 8 3.475 -10.169 -2.523 1.00 30.00 H new ATOM 0 HE ARG A 8 1.741 -11.787 -2.332 1.00 30.00 H new ATOM 0 HH11 ARG A 8 1.286 -10.007 -5.398 1.00 30.00 H new ATOM 0 HH12 ARG A 8 0.144 -11.224 -5.979 1.00 30.00 H new ATOM 0 HH21 ARG A 8 0.357 -13.183 -3.149 1.00 30.00 H new ATOM 0 HH22 ARG A 8 -0.362 -12.958 -4.748 1.00 30.00 H new ATOM 126 N ASN A 9 1.806 -6.355 0.514 1.00 30.00 N ATOM 127 CA ASN A 9 1.180 -6.008 1.833 1.00 30.00 C ATOM 128 C ASN A 9 0.422 -4.622 1.929 1.00 30.00 C ATOM 129 O ASN A 9 -0.583 -4.544 2.623 1.00 30.00 O ATOM 130 CB ASN A 9 2.205 -6.206 2.980 1.00 30.00 C ATOM 131 CG ASN A 9 2.561 -7.657 3.307 1.00 30.00 C ATOM 132 OD1 ASN A 9 1.845 -8.348 4.016 1.00 30.00 O ATOM 133 ND2 ASN A 9 3.660 -8.176 2.826 1.00 30.00 N ATOM 0 H ASN A 9 2.783 -6.640 0.589 1.00 30.00 H new ATOM 0 HA ASN A 9 0.359 -6.717 1.941 1.00 30.00 H new ATOM 0 HB2 ASN A 9 3.121 -5.676 2.719 1.00 30.00 H new ATOM 0 HB3 ASN A 9 1.810 -5.736 3.881 1.00 30.00 H new ATOM 0 HD21 ASN A 9 3.906 -9.141 3.045 1.00 30.00 H new ATOM 0 HD22 ASN A 9 4.271 -7.616 2.232 1.00 30.00 H new ATOM 140 N ARG A 10 0.887 -3.511 1.344 1.00 30.00 N ATOM 141 CA ARG A 10 0.122 -2.244 1.149 1.00 30.00 C ATOM 142 C ARG A 10 -0.935 -2.048 0.081 1.00 30.00 C ATOM 143 O ARG A 10 -1.647 -1.051 0.098 1.00 30.00 O ATOM 144 CB ARG A 10 0.918 -0.980 1.554 1.00 30.00 C ATOM 145 CG ARG A 10 1.729 -0.993 2.868 1.00 30.00 C ATOM 146 CD ARG A 10 2.201 0.421 3.255 1.00 30.00 C ATOM 147 NE ARG A 10 3.027 0.379 4.488 1.00 30.00 N ATOM 148 CZ ARG A 10 2.566 0.366 5.737 1.00 30.00 C ATOM 149 NH1 ARG A 10 1.305 0.392 6.056 1.00 30.00 N ATOM 150 NH2 ARG A 10 3.427 0.316 6.690 1.00 30.00 N ATOM 0 H ARG A 10 1.837 -3.453 0.976 1.00 30.00 H new ATOM 0 HA ARG A 10 -0.651 -2.473 1.883 1.00 30.00 H new ATOM 0 HB2 ARG A 10 1.610 -0.753 0.743 1.00 30.00 H new ATOM 0 HB3 ARG A 10 0.212 -0.151 1.612 1.00 30.00 H new ATOM 0 HG2 ARG A 10 1.117 -1.406 3.670 1.00 30.00 H new ATOM 0 HG3 ARG A 10 2.593 -1.648 2.757 1.00 30.00 H new ATOM 0 HD2 ARG A 10 2.779 0.853 2.438 1.00 30.00 H new ATOM 0 HD3 ARG A 10 1.338 1.068 3.411 1.00 30.00 H new ATOM 0 HE ARG A 10 4.040 0.358 4.367 1.00 30.00 H new ATOM 0 HH11 ARG A 10 0.595 0.425 5.325 1.00 30.00 H new ATOM 0 HH12 ARG A 10 1.027 0.380 7.037 1.00 30.00 H new ATOM 0 HH21 ARG A 10 4.424 0.288 6.476 1.00 30.00 H new ATOM 0 HH22 ARG A 10 3.113 0.304 7.661 1.00 30.00 H new ATOM 163 N THR A 11 -0.909 -2.806 -0.975 1.00 30.00 N ATOM 164 CA THR A 11 -2.108 -2.995 -1.806 1.00 30.00 C ATOM 165 C THR A 11 -3.194 -3.881 -1.088 1.00 30.00 C ATOM 166 O THR A 11 -4.391 -3.651 -1.063 1.00 30.00 O ATOM 167 CB THR A 11 -1.620 -3.660 -3.104 1.00 30.00 C ATOM 168 OG1 THR A 11 -0.795 -2.792 -3.858 1.00 30.00 O ATOM 169 CG2 THR A 11 -2.719 -4.067 -4.103 1.00 30.00 C ATOM 0 H THR A 11 -0.084 -3.311 -1.298 1.00 30.00 H new ATOM 0 HA THR A 11 -2.596 -2.040 -2.001 1.00 30.00 H new ATOM 0 HB THR A 11 -1.112 -4.546 -2.722 1.00 30.00 H new ATOM 0 HG1 THR A 11 0.112 -2.798 -3.487 1.00 30.00 H new ATOM 0 HG21 THR A 11 -2.262 -4.525 -4.980 1.00 30.00 H new ATOM 0 HG22 THR A 11 -3.394 -4.781 -3.631 1.00 30.00 H new ATOM 0 HG23 THR A 11 -3.280 -3.183 -4.406 1.00 30.00 H new ATOM 177 N ARG A 12 -2.757 -4.916 -0.415 1.00 30.00 N ATOM 178 CA ARG A 12 -3.446 -5.443 0.788 1.00 30.00 C ATOM 179 C ARG A 12 -3.960 -4.468 1.899 1.00 30.00 C ATOM 180 O ARG A 12 -5.118 -4.560 2.304 1.00 30.00 O ATOM 181 CB ARG A 12 -2.557 -6.601 1.206 1.00 30.00 C ATOM 182 CG ARG A 12 -2.860 -7.369 2.524 1.00 30.00 C ATOM 183 CD ARG A 12 -2.349 -6.751 3.832 1.00 30.00 C ATOM 184 NE ARG A 12 -2.946 -7.415 5.020 1.00 30.00 N ATOM 185 CZ ARG A 12 -4.104 -7.091 5.590 1.00 30.00 C ATOM 186 NH1 ARG A 12 -4.898 -6.148 5.173 1.00 30.00 N ATOM 187 NH2 ARG A 12 -4.460 -7.766 6.624 1.00 30.00 N ATOM 0 H ARG A 12 -1.915 -5.433 -0.667 1.00 30.00 H new ATOM 0 HA ARG A 12 -4.463 -5.747 0.543 1.00 30.00 H new ATOM 0 HB2 ARG A 12 -2.568 -7.329 0.395 1.00 30.00 H new ATOM 0 HB3 ARG A 12 -1.538 -6.220 1.278 1.00 30.00 H new ATOM 0 HG2 ARG A 12 -3.941 -7.486 2.606 1.00 30.00 H new ATOM 0 HG3 ARG A 12 -2.437 -8.370 2.436 1.00 30.00 H new ATOM 0 HD2 ARG A 12 -1.263 -6.835 3.875 1.00 30.00 H new ATOM 0 HD3 ARG A 12 -2.588 -5.688 3.850 1.00 30.00 H new ATOM 0 HE ARG A 12 -2.423 -8.186 5.435 1.00 30.00 H new ATOM 0 HH11 ARG A 12 -4.648 -5.596 4.353 1.00 30.00 H new ATOM 0 HH12 ARG A 12 -5.771 -5.961 5.667 1.00 30.00 H new ATOM 0 HH21 ARG A 12 -3.863 -8.515 6.975 1.00 30.00 H new ATOM 0 HH22 ARG A 12 -5.340 -7.553 7.094 1.00 30.00 H new ATOM 200 N HIS A 13 -3.152 -3.491 2.312 1.00 30.00 N ATOM 201 CA HIS A 13 -3.638 -2.195 2.875 1.00 30.00 C ATOM 202 C HIS A 13 -4.455 -1.223 2.016 1.00 30.00 C ATOM 203 O HIS A 13 -5.159 -0.340 2.498 1.00 30.00 O ATOM 204 CB HIS A 13 -2.658 -1.555 3.900 1.00 30.00 C ATOM 205 CG HIS A 13 -2.296 -2.445 5.092 1.00 30.00 C ATOM 206 ND1 HIS A 13 -3.230 -2.880 6.016 1.00 30.00 N ATOM 207 CD2 HIS A 13 -1.064 -3.087 5.302 1.00 30.00 C ATOM 208 CE1 HIS A 13 -2.470 -3.796 6.694 1.00 30.00 C ATOM 209 NE2 HIS A 13 -1.154 -3.969 6.364 1.00 30.00 N ATOM 0 H HIS A 13 -2.135 -3.560 2.272 1.00 30.00 H new ATOM 0 HA HIS A 13 -4.496 -2.557 3.441 1.00 30.00 H new ATOM 0 HB2 HIS A 13 -1.741 -1.280 3.380 1.00 30.00 H new ATOM 0 HB3 HIS A 13 -3.101 -0.632 4.276 1.00 30.00 H new ATOM 0 HD2 HIS A 13 -0.172 -2.916 4.717 1.00 30.00 H new ATOM 0 HE1 HIS A 13 -2.910 -4.381 7.488 1.00 30.00 H new ATOM 0 HE2 HIS A 13 -0.445 -4.573 6.780 1.00 30.00 H new ATOM 217 N LEU A 14 -4.307 -1.327 0.727 1.00 30.00 N ATOM 218 CA LEU A 14 -5.375 -0.942 -0.208 1.00 30.00 C ATOM 219 C LEU A 14 -6.836 -1.452 -0.018 1.00 30.00 C ATOM 220 O LEU A 14 -7.714 -0.598 0.135 1.00 30.00 O ATOM 221 CB LEU A 14 -4.867 -0.777 -1.650 1.00 30.00 C ATOM 222 CG LEU A 14 -5.873 -0.202 -2.658 1.00 30.00 C ATOM 223 CD1 LEU A 14 -6.190 1.275 -2.424 1.00 30.00 C ATOM 224 CD2 LEU A 14 -5.416 -0.482 -4.100 1.00 30.00 C ATOM 0 H LEU A 14 -3.460 -1.675 0.278 1.00 30.00 H new ATOM 0 HA LEU A 14 -5.622 0.052 0.164 1.00 30.00 H new ATOM 0 HB2 LEU A 14 -3.990 -0.130 -1.633 1.00 30.00 H new ATOM 0 HB3 LEU A 14 -4.537 -1.751 -2.011 1.00 30.00 H new ATOM 0 HG LEU A 14 -6.817 -0.722 -2.496 1.00 30.00 H new ATOM 0 HD11 LEU A 14 -6.907 1.616 -3.171 1.00 30.00 H new ATOM 0 HD12 LEU A 14 -6.615 1.403 -1.429 1.00 30.00 H new ATOM 0 HD13 LEU A 14 -5.274 1.861 -2.505 1.00 30.00 H new ATOM 0 HD21 LEU A 14 -6.142 -0.067 -4.799 1.00 30.00 H new ATOM 0 HD22 LEU A 14 -4.444 -0.020 -4.270 1.00 30.00 H new ATOM 0 HD23 LEU A 14 -5.338 -1.558 -4.255 1.00 30.00 H new ATOM 236 N PRO A 15 -7.140 -2.750 0.089 1.00 30.00 N ATOM 237 CA PRO A 15 -8.225 -3.147 1.048 1.00 30.00 C ATOM 238 C PRO A 15 -8.198 -3.033 2.587 1.00 30.00 C ATOM 239 O PRO A 15 -9.077 -3.527 3.300 1.00 30.00 O ATOM 240 CB PRO A 15 -8.315 -4.594 0.673 1.00 30.00 C ATOM 241 CG PRO A 15 -8.476 -4.522 -0.839 1.00 30.00 C ATOM 242 CD PRO A 15 -7.367 -3.526 -1.160 1.00 30.00 C ATOM 0 HA PRO A 15 -9.020 -2.412 0.922 1.00 30.00 H new ATOM 0 HB2 PRO A 15 -7.421 -5.146 0.962 1.00 30.00 H new ATOM 0 HB3 PRO A 15 -9.162 -5.087 1.150 1.00 30.00 H new ATOM 0 HG2 PRO A 15 -8.326 -5.487 -1.323 1.00 30.00 H new ATOM 0 HG3 PRO A 15 -9.461 -4.164 -1.139 1.00 30.00 H new ATOM 0 HD2 PRO A 15 -6.458 -4.041 -1.470 1.00 30.00 H new ATOM 0 HD3 PRO A 15 -7.657 -2.869 -1.980 1.00 30.00 H new ATOM 250 N LEU A 16 -7.331 -2.173 3.049 1.00 30.00 N ATOM 251 CA LEU A 16 -7.704 -1.139 4.020 1.00 30.00 C ATOM 252 C LEU A 16 -8.160 0.215 3.357 1.00 30.00 C ATOM 253 O LEU A 16 -7.497 1.255 3.450 1.00 30.00 O ATOM 254 CB LEU A 16 -6.571 -1.062 5.078 1.00 30.00 C ATOM 255 CG LEU A 16 -7.067 -0.889 6.528 1.00 30.00 C ATOM 256 CD1 LEU A 16 -5.937 -1.149 7.535 1.00 30.00 C ATOM 257 CD2 LEU A 16 -7.669 0.497 6.804 1.00 30.00 C ATOM 0 H LEU A 16 -6.349 -2.156 2.775 1.00 30.00 H new ATOM 0 HA LEU A 16 -8.619 -1.408 4.548 1.00 30.00 H new ATOM 0 HB2 LEU A 16 -5.971 -1.970 5.018 1.00 30.00 H new ATOM 0 HB3 LEU A 16 -5.914 -0.229 4.829 1.00 30.00 H new ATOM 0 HG LEU A 16 -7.859 -1.628 6.653 1.00 30.00 H new ATOM 0 HD11 LEU A 16 -6.316 -1.020 8.549 1.00 30.00 H new ATOM 0 HD12 LEU A 16 -5.568 -2.167 7.413 1.00 30.00 H new ATOM 0 HD13 LEU A 16 -5.124 -0.445 7.359 1.00 30.00 H new ATOM 0 HD21 LEU A 16 -7.998 0.551 7.842 1.00 30.00 H new ATOM 0 HD22 LEU A 16 -6.916 1.264 6.622 1.00 30.00 H new ATOM 0 HD23 LEU A 16 -8.521 0.661 6.145 1.00 30.00 H new ATOM 269 N GLN A 17 -9.344 0.210 2.708 1.00 30.00 N ATOM 270 CA GLN A 17 -9.860 1.388 1.944 1.00 30.00 C ATOM 271 C GLN A 17 -10.601 2.506 2.765 1.00 30.00 C ATOM 272 O GLN A 17 -11.728 2.922 2.488 1.00 30.00 O ATOM 273 CB GLN A 17 -10.635 0.892 0.696 1.00 30.00 C ATOM 274 CG GLN A 17 -11.917 0.041 0.921 1.00 30.00 C ATOM 275 CD GLN A 17 -12.586 -0.437 -0.367 1.00 30.00 C ATOM 276 OE1 GLN A 17 -12.393 -1.554 -0.830 1.00 30.00 O ATOM 277 NE2 GLN A 17 -13.396 0.381 -0.987 1.00 30.00 N ATOM 0 H GLN A 17 -9.969 -0.596 2.693 1.00 30.00 H new ATOM 0 HA GLN A 17 -8.980 1.945 1.624 1.00 30.00 H new ATOM 0 HB2 GLN A 17 -10.914 1.766 0.107 1.00 30.00 H new ATOM 0 HB3 GLN A 17 -9.947 0.304 0.088 1.00 30.00 H new ATOM 0 HG2 GLN A 17 -11.661 -0.827 1.528 1.00 30.00 H new ATOM 0 HG3 GLN A 17 -12.634 0.630 1.493 1.00 30.00 H new ATOM 0 HE21 GLN A 17 -13.565 1.314 -0.611 1.00 30.00 H new ATOM 0 HE22 GLN A 17 -13.859 0.086 -1.847 1.00 30.00 H new ATOM 286 N PHE A 18 -9.833 3.169 3.635 1.00 30.00 N ATOM 287 CA PHE A 18 -9.608 4.637 3.517 1.00 30.00 C ATOM 288 C PHE A 18 -9.080 5.157 2.124 1.00 30.00 C ATOM 289 O PHE A 18 -9.575 6.143 1.577 1.00 30.00 O ATOM 290 CB PHE A 18 -8.564 5.009 4.604 1.00 30.00 C ATOM 291 CG PHE A 18 -9.048 5.168 6.020 1.00 30.00 C ATOM 292 CD1 PHE A 18 -9.482 6.419 6.448 1.00 30.00 C ATOM 293 CD2 PHE A 18 -8.749 4.175 6.945 1.00 30.00 C ATOM 294 CE1 PHE A 18 -9.562 6.694 7.801 1.00 30.00 C ATOM 295 CE2 PHE A 18 -8.828 4.445 8.298 1.00 30.00 C ATOM 296 CZ PHE A 18 -9.238 5.708 8.740 1.00 30.00 C ATOM 0 H PHE A 18 -9.356 2.731 4.423 1.00 30.00 H new ATOM 0 HA PHE A 18 -10.583 5.111 3.635 1.00 30.00 H new ATOM 0 HB2 PHE A 18 -7.789 4.243 4.600 1.00 30.00 H new ATOM 0 HB3 PHE A 18 -8.089 5.944 4.306 1.00 30.00 H new ATOM 0 HD1 PHE A 18 -9.756 7.173 5.725 1.00 30.00 H new ATOM 0 HD2 PHE A 18 -8.455 3.192 6.607 1.00 30.00 H new ATOM 0 HE1 PHE A 18 -9.875 7.672 8.134 1.00 30.00 H new ATOM 0 HE2 PHE A 18 -8.573 3.680 9.016 1.00 30.00 H new ATOM 0 HZ PHE A 18 -9.304 5.920 9.797 1.00 30.00 H new ATOM 306 N SER A 19 -8.050 4.486 1.589 1.00 30.00 N ATOM 307 CA SER A 19 -7.541 4.717 0.221 1.00 30.00 C ATOM 308 C SER A 19 -8.435 4.163 -0.929 1.00 30.00 C ATOM 309 O SER A 19 -8.838 2.999 -0.954 1.00 30.00 O ATOM 310 CB SER A 19 -6.166 4.045 0.097 1.00 30.00 C ATOM 311 OG SER A 19 -5.191 4.689 0.908 1.00 30.00 O ATOM 0 H SER A 19 -7.540 3.761 2.094 1.00 30.00 H new ATOM 0 HA SER A 19 -7.515 5.800 0.099 1.00 30.00 H new ATOM 0 HB2 SER A 19 -6.246 2.997 0.386 1.00 30.00 H new ATOM 0 HB3 SER A 19 -5.844 4.065 -0.944 1.00 30.00 H new ATOM 0 HG SER A 19 -5.470 4.652 1.847 1.00 30.00 H new ATOM 317 N ARG A 20 -8.539 4.967 -1.984 1.00 30.00 N ATOM 318 CA ARG A 20 -8.407 4.450 -3.371 1.00 30.00 C ATOM 319 C ARG A 20 -7.111 5.070 -3.975 1.00 30.00 C ATOM 320 O ARG A 20 -7.095 6.179 -4.515 1.00 30.00 O ATOM 321 CB ARG A 20 -9.712 4.688 -4.170 1.00 30.00 C ATOM 322 CG ARG A 20 -9.764 4.051 -5.582 1.00 30.00 C ATOM 323 CD ARG A 20 -9.525 2.535 -5.599 1.00 30.00 C ATOM 324 NE ARG A 20 -9.859 1.949 -6.923 1.00 30.00 N ATOM 325 CZ ARG A 20 -9.033 1.817 -7.955 1.00 30.00 C ATOM 326 NH1 ARG A 20 -7.796 2.216 -7.964 1.00 30.00 N ATOM 327 NH2 ARG A 20 -9.499 1.259 -9.014 1.00 30.00 N ATOM 0 H ARG A 20 -8.712 5.970 -1.922 1.00 30.00 H new ATOM 0 HA ARG A 20 -8.287 3.367 -3.407 1.00 30.00 H new ATOM 0 HB2 ARG A 20 -10.548 4.302 -3.587 1.00 30.00 H new ATOM 0 HB3 ARG A 20 -9.863 5.763 -4.271 1.00 30.00 H new ATOM 0 HG2 ARG A 20 -10.738 4.259 -6.026 1.00 30.00 H new ATOM 0 HG3 ARG A 20 -9.017 4.532 -6.213 1.00 30.00 H new ATOM 0 HD2 ARG A 20 -8.482 2.327 -5.360 1.00 30.00 H new ATOM 0 HD3 ARG A 20 -10.130 2.061 -4.826 1.00 30.00 H new ATOM 0 HE ARG A 20 -10.814 1.616 -7.052 1.00 30.00 H new ATOM 0 HH11 ARG A 20 -7.399 2.666 -7.139 1.00 30.00 H new ATOM 0 HH12 ARG A 20 -7.222 2.080 -8.796 1.00 30.00 H new ATOM 0 HH21 ARG A 20 -10.467 0.938 -9.038 1.00 30.00 H new ATOM 0 HH22 ARG A 20 -8.901 1.136 -9.831 1.00 30.00 H new ATOM 340 N THR A 21 -5.991 4.364 -3.775 1.00 30.00 N ATOM 341 CA THR A 21 -4.605 4.879 -4.022 1.00 30.00 C ATOM 342 C THR A 21 -4.185 6.197 -3.268 1.00 30.00 C ATOM 343 O THR A 21 -3.569 7.096 -3.844 1.00 30.00 O ATOM 344 CB THR A 21 -4.270 4.848 -5.550 1.00 30.00 C ATOM 345 OG1 THR A 21 -5.037 5.810 -6.269 1.00 30.00 O ATOM 346 CG2 THR A 21 -4.499 3.484 -6.223 1.00 30.00 C ATOM 0 H THR A 21 -6.004 3.403 -3.432 1.00 30.00 H new ATOM 0 HA THR A 21 -3.942 4.172 -3.524 1.00 30.00 H new ATOM 0 HB THR A 21 -3.205 5.075 -5.591 1.00 30.00 H new ATOM 0 HG1 THR A 21 -5.753 6.153 -5.694 1.00 30.00 H new ATOM 0 HG21 THR A 21 -4.242 3.552 -7.280 1.00 30.00 H new ATOM 0 HG22 THR A 21 -3.871 2.732 -5.745 1.00 30.00 H new ATOM 0 HG23 THR A 21 -5.546 3.200 -6.122 1.00 30.00 H new ATOM 354 N GLY A 22 -4.438 6.271 -1.943 1.00 30.00 N ATOM 355 CA GLY A 22 -4.014 7.431 -1.105 1.00 30.00 C ATOM 356 C GLY A 22 -3.374 7.091 0.271 1.00 30.00 C ATOM 357 O GLY A 22 -4.030 7.388 1.273 1.00 30.00 O ATOM 0 H GLY A 22 -4.933 5.545 -1.424 1.00 30.00 H new ATOM 0 HA2 GLY A 22 -3.300 8.023 -1.677 1.00 30.00 H new ATOM 0 HA3 GLY A 22 -4.885 8.063 -0.930 1.00 30.00 H new ATOM 361 N PRO A 23 -2.126 6.543 0.407 1.00 30.00 N ATOM 362 CA PRO A 23 -1.217 6.212 -0.728 1.00 30.00 C ATOM 363 C PRO A 23 -0.951 4.671 -0.928 1.00 30.00 C ATOM 364 O PRO A 23 0.156 4.186 -0.673 1.00 30.00 O ATOM 365 CB PRO A 23 0.007 7.054 -0.284 1.00 30.00 C ATOM 366 CG PRO A 23 -0.073 7.271 1.235 1.00 30.00 C ATOM 367 CD PRO A 23 -1.376 6.613 1.680 1.00 30.00 C ATOM 0 HA PRO A 23 -1.594 6.442 -1.724 1.00 30.00 H new ATOM 0 HB2 PRO A 23 0.933 6.542 -0.545 1.00 30.00 H new ATOM 0 HB3 PRO A 23 0.015 8.012 -0.803 1.00 30.00 H new ATOM 0 HG2 PRO A 23 0.783 6.824 1.740 1.00 30.00 H new ATOM 0 HG3 PRO A 23 -0.068 8.333 1.479 1.00 30.00 H new ATOM 0 HD2 PRO A 23 -1.210 5.626 2.112 1.00 30.00 H new ATOM 0 HD3 PRO A 23 -1.898 7.206 2.431 1.00 30.00 H new ATOM 375 N LEU A 24 -1.952 3.880 -1.378 1.00 30.00 N ATOM 376 CA LEU A 24 -1.915 2.381 -1.226 1.00 30.00 C ATOM 377 C LEU A 24 -2.144 1.572 -2.562 1.00 30.00 C ATOM 378 O LEU A 24 -3.086 1.847 -3.293 1.00 30.00 O ATOM 379 CB LEU A 24 -2.855 1.948 -0.034 1.00 30.00 C ATOM 380 CG LEU A 24 -2.639 2.676 1.336 1.00 30.00 C ATOM 381 CD1 LEU A 24 -3.685 2.313 2.396 1.00 30.00 C ATOM 382 CD2 LEU A 24 -1.256 2.425 1.964 1.00 30.00 C ATOM 0 H LEU A 24 -2.788 4.233 -1.844 1.00 30.00 H new ATOM 0 HA LEU A 24 -0.893 2.103 -0.969 1.00 30.00 H new ATOM 0 HB2 LEU A 24 -3.889 2.104 -0.342 1.00 30.00 H new ATOM 0 HB3 LEU A 24 -2.729 0.877 0.127 1.00 30.00 H new ATOM 0 HG LEU A 24 -2.734 3.727 1.063 1.00 30.00 H new ATOM 0 HD11 LEU A 24 -3.472 2.854 3.318 1.00 30.00 H new ATOM 0 HD12 LEU A 24 -4.677 2.585 2.036 1.00 30.00 H new ATOM 0 HD13 LEU A 24 -3.651 1.241 2.589 1.00 30.00 H new ATOM 0 HD21 LEU A 24 -1.183 2.962 2.910 1.00 30.00 H new ATOM 0 HD22 LEU A 24 -1.126 1.358 2.142 1.00 30.00 H new ATOM 0 HD23 LEU A 24 -0.479 2.777 1.286 1.00 30.00 H new ATOM 394 N CYS A 25 -1.374 0.511 -2.911 1.00 30.00 N ATOM 395 CA CYS A 25 0.089 0.607 -3.045 1.00 30.00 C ATOM 396 C CYS A 25 0.782 0.065 -4.374 1.00 30.00 C ATOM 397 O CYS A 25 1.156 -1.114 -4.379 1.00 30.00 O ATOM 398 CB CYS A 25 0.679 0.048 -1.784 1.00 30.00 C ATOM 399 SG CYS A 25 2.337 0.602 -1.447 1.00 30.00 S ATOM 0 H CYS A 25 -1.749 -0.418 -3.103 1.00 30.00 H new ATOM 0 HA CYS A 25 0.314 1.665 -3.178 1.00 30.00 H new ATOM 0 HB2 CYS A 25 0.039 0.320 -0.945 1.00 30.00 H new ATOM 0 HB3 CYS A 25 0.677 -1.040 -1.846 1.00 30.00 H new ATOM 0 HG CYS A 25 2.725 1.409 -2.389 1.00 30.00 H new ATOM 405 N PRO A 26 1.035 0.797 -5.505 1.00 30.00 N ATOM 406 CA PRO A 26 1.045 2.278 -5.594 1.00 30.00 C ATOM 407 C PRO A 26 -0.234 3.026 -5.122 1.00 30.00 C ATOM 408 O PRO A 26 -1.360 2.684 -5.462 1.00 30.00 O ATOM 409 CB PRO A 26 1.448 2.594 -7.042 1.00 30.00 C ATOM 410 CG PRO A 26 1.327 1.267 -7.766 1.00 30.00 C ATOM 411 CD PRO A 26 1.568 0.178 -6.730 1.00 30.00 C ATOM 0 HA PRO A 26 1.757 2.669 -4.867 1.00 30.00 H new ATOM 0 HB2 PRO A 26 0.794 3.347 -7.481 1.00 30.00 H new ATOM 0 HB3 PRO A 26 2.464 2.984 -7.095 1.00 30.00 H new ATOM 0 HG2 PRO A 26 0.340 1.161 -8.216 1.00 30.00 H new ATOM 0 HG3 PRO A 26 2.055 1.200 -8.574 1.00 30.00 H new ATOM 0 HD2 PRO A 26 1.047 -0.746 -6.980 1.00 30.00 H new ATOM 0 HD3 PRO A 26 2.626 -0.068 -6.636 1.00 30.00 H new ATOM 419 N ALA A 27 -0.111 3.949 -4.178 1.00 30.00 N ATOM 420 CA ALA A 27 0.702 5.179 -4.401 1.00 30.00 C ATOM 421 C ALA A 27 1.709 5.565 -3.267 1.00 30.00 C ATOM 422 O ALA A 27 1.796 6.733 -2.878 1.00 30.00 O ATOM 423 CB ALA A 27 -0.361 6.255 -4.701 1.00 30.00 C ATOM 0 H ALA A 27 -0.548 3.890 -3.258 1.00 30.00 H new ATOM 0 HA ALA A 27 1.411 5.036 -5.216 1.00 30.00 H new ATOM 0 HB1 ALA A 27 0.130 7.211 -4.883 1.00 30.00 H new ATOM 0 HB2 ALA A 27 -0.932 5.967 -5.584 1.00 30.00 H new ATOM 0 HB3 ALA A 27 -1.034 6.349 -3.849 1.00 30.00 H new ATOM 429 N CYS A 28 2.502 4.602 -2.761 1.00 30.00 N ATOM 430 CA CYS A 28 3.338 4.814 -1.545 1.00 30.00 C ATOM 431 C CYS A 28 4.432 5.938 -1.588 1.00 30.00 C ATOM 432 O CYS A 28 5.496 5.790 -2.195 1.00 30.00 O ATOM 433 CB CYS A 28 3.936 3.437 -1.195 1.00 30.00 C ATOM 434 SG CYS A 28 5.166 2.858 -2.429 1.00 30.00 S ATOM 0 H CYS A 28 2.587 3.670 -3.167 1.00 30.00 H new ATOM 0 HA CYS A 28 2.681 5.214 -0.773 1.00 30.00 H new ATOM 0 HB2 CYS A 28 4.410 3.491 -0.215 1.00 30.00 H new ATOM 0 HB3 CYS A 28 3.131 2.705 -1.120 1.00 30.00 H new ATOM 0 HG CYS A 28 5.876 3.866 -2.840 1.00 30.00 H new ATOM 440 N MET A 29 4.206 7.030 -0.840 1.00 30.00 N ATOM 441 CA MET A 29 5.276 8.029 -0.527 1.00 30.00 C ATOM 442 C MET A 29 6.119 7.633 0.743 1.00 30.00 C ATOM 443 O MET A 29 6.193 8.359 1.738 1.00 30.00 O ATOM 444 CB MET A 29 4.612 9.433 -0.437 1.00 30.00 C ATOM 445 CG MET A 29 4.048 10.002 -1.760 1.00 30.00 C ATOM 446 SD MET A 29 3.303 11.624 -1.487 1.00 30.00 S ATOM 447 CE MET A 29 4.744 12.688 -1.670 1.00 30.00 C ATOM 0 H MET A 29 3.298 7.256 -0.435 1.00 30.00 H new ATOM 0 HA MET A 29 6.016 8.049 -1.327 1.00 30.00 H new ATOM 0 HB2 MET A 29 3.801 9.383 0.289 1.00 30.00 H new ATOM 0 HB3 MET A 29 5.347 10.136 -0.046 1.00 30.00 H new ATOM 0 HG2 MET A 29 4.847 10.082 -2.498 1.00 30.00 H new ATOM 0 HG3 MET A 29 3.304 9.318 -2.169 1.00 30.00 H new ATOM 0 HE1 MET A 29 4.449 13.728 -1.529 1.00 30.00 H new ATOM 0 HE2 MET A 29 5.492 12.419 -0.924 1.00 30.00 H new ATOM 0 HE3 MET A 29 5.165 12.562 -2.668 1.00 30.00 H new ATOM 457 N LYS A 30 6.775 6.461 0.679 1.00 30.00 N ATOM 458 CA LYS A 30 7.605 5.895 1.760 1.00 30.00 C ATOM 459 C LYS A 30 8.859 5.200 1.130 1.00 30.00 C ATOM 460 O LYS A 30 8.723 4.143 0.511 1.00 30.00 O ATOM 461 CB LYS A 30 6.837 4.886 2.673 1.00 30.00 C ATOM 462 CG LYS A 30 5.464 5.266 3.291 1.00 30.00 C ATOM 463 CD LYS A 30 4.262 4.820 2.422 1.00 30.00 C ATOM 464 CE LYS A 30 2.866 4.946 3.067 1.00 30.00 C ATOM 465 NZ LYS A 30 2.711 4.029 4.220 1.00 30.00 N ATOM 0 H LYS A 30 6.742 5.864 -0.148 1.00 30.00 H new ATOM 0 HA LYS A 30 7.902 6.722 2.405 1.00 30.00 H new ATOM 0 HB2 LYS A 30 6.687 3.977 2.091 1.00 30.00 H new ATOM 0 HB3 LYS A 30 7.501 4.630 3.499 1.00 30.00 H new ATOM 0 HG2 LYS A 30 5.379 4.812 4.278 1.00 30.00 H new ATOM 0 HG3 LYS A 30 5.422 6.346 3.432 1.00 30.00 H new ATOM 0 HD2 LYS A 30 4.268 5.406 1.503 1.00 30.00 H new ATOM 0 HD3 LYS A 30 4.414 3.779 2.137 1.00 30.00 H new ATOM 0 HE2 LYS A 30 2.708 5.973 3.395 1.00 30.00 H new ATOM 0 HE3 LYS A 30 2.100 4.728 2.323 1.00 30.00 H new ATOM 0 HZ1 LYS A 30 1.744 4.105 4.596 1.00 30.00 H new ATOM 0 HZ2 LYS A 30 2.887 3.051 3.912 1.00 30.00 H new ATOM 0 HZ3 LYS A 30 3.392 4.286 4.962 1.00 30.00 H new ATOM 478 N ALA A 31 10.072 5.770 1.287 1.00 30.00 N ATOM 479 CA ALA A 31 11.341 5.216 0.715 1.00 30.00 C ATOM 480 C ALA A 31 11.373 5.069 -0.843 1.00 30.00 C ATOM 481 O ALA A 31 11.722 5.971 -1.600 1.00 30.00 O ATOM 482 CB ALA A 31 11.767 3.953 1.501 1.00 30.00 C ATOM 0 H ALA A 31 10.211 6.632 1.815 1.00 30.00 H new ATOM 0 HA ALA A 31 12.112 5.972 0.863 1.00 30.00 H new ATOM 0 HB1 ALA A 31 12.690 3.556 1.079 1.00 30.00 H new ATOM 0 HB2 ALA A 31 11.928 4.213 2.547 1.00 30.00 H new ATOM 0 HB3 ALA A 31 10.983 3.199 1.431 1.00 30.00 H new TER 488 ALA A 31 END