USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 300 hydrogens (0 hets) HEADER ANTI-HYPERTENSIVE, ANTI-VIRAL PROTEIN 14-NOV-88 1BDS TITLE DETERMINATION OF THE THREE-DIMENSIONAL SOLUTION STRUCTURE TITLE 2 OF THE ANTIHYPERTENSIVE AND ANTIVIRAL PROTEIN BDS-I FROM TITLE 3 THE SEA ANEMONE ANEMONIA SULCATA. A STUDY USING NUCLEAR TITLE 4 MAGNETIC RESONANCE AND HYBRID DISTANCE GEOMETRY-DYNAMICAL TITLE 5 SIMULATED ANNEALING COMPND MOL_ID: 1; COMPND 2 MOLECULE: BDS-I; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ANEMONIA SULCATA; SOURCE 3 ORGANISM_COMMON: SNAKE-LOCKS SEA ANEMONE; SOURCE 4 ORGANISM_TAXID: 6108 KEYWDS ANTI-HYPERTENSIVE, ANTI-VIRAL PROTEIN EXPDTA SOLUTION NMR AUTHOR G.M.CLORE,P.C.DRISCOLL,A.M.GRONENBORN REVDAT 7 24-FEB-09 1BDS 1 VERSN REVDAT 6 01-APR-03 1BDS 1 JRNL REVDAT 5 31-JAN-94 1BDS 1 REMARK REVDAT 4 15-APR-92 1BDS 1 EXPDTA REVDAT 3 15-OCT-89 1BDS 1 AUTHOR EXPDTA REVDAT 2 12-JUL-89 1BDS 1 JRNL REMARK REVDAT 1 09-JAN-89 1BDS 0 JRNL AUTH P.C.DRISCOLL,A.M.GRONENBORN,L.BERESS,G.M.CLORE JRNL TITL DETERMINATION OF THE THREE-DIMENSIONAL SOLUTION JRNL TITL 2 STRUCTURE OF THE ANTIHYPERTENSIVE AND ANTIVIRAL JRNL TITL 3 PROTEIN BDS-I FROM THE SEA ANEMONE ANEMONIA JRNL TITL 4 SULCATA: A STUDY USING NUCLEAR MAGNETIC RESONANCE JRNL TITL 5 AND HYBRID DISTANCE GEOMETRY-DYNAMICAL SIMULATED JRNL TITL 6 ANNEALING. JRNL REF BIOCHEMISTRY V. 28 2188 1989 JRNL REFN ISSN 0006-2960 JRNL PMID 2566326 JRNL DOI 10.1021/BI00431A033 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH P.C.DRISCOLL,G.M.CLORE,L.BERESS,A.M.GRONENBORN REMARK 1 TITL A PROTON NUCLEAR MAGNETIC RESONANCE STUDY OF THE REMARK 1 TITL 2 ANTIHYPERTENSIVE AND ANTIVIRAL PROTEIN BDS-I FROM REMARK 1 TITL 3 THE SEA ANEMONE ANEMONIA SULCATA. SEQUENTIAL AND REMARK 1 TITL 4 STEREOSPECIFIC RESONANCE ASSIGNMENT AND SECONDARY REMARK 1 TITL 5 STRUCTURE REMARK 1 REF BIOCHEMISTRY V. 28 2178 1989 REMARK 1 REFN ISSN 0006-2960 REMARK 1 REFERENCE 2 REMARK 1 AUTH P.C.DRISCOLL,A.M.GRONENBORN,G.M.CLORE REMARK 1 TITL THE INFLUENCE OF STEREOSPECIFIC ASSIGNMENTS ON THE REMARK 1 TITL 2 DETERMINATION OF THREE-DIMENSIONAL STRUCTURES OF REMARK 1 TITL 3 PROTEINS BY NUCLEAR MAGNETIC RESONANCE REMARK 1 TITL 4 SPECTROSCOPY. APPLICATION TO THE SEA ANEMONE REMARK 1 TITL 5 PROTEIN BDS-I REMARK 1 REF FEBS LETT. V. 243 223 1989 REMARK 1 REFN ISSN 0014-5793 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XPLOR REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REMARK 3 REFINEMENT. THE METHOD USED TO DETERMINE AND REFINE THE REMARK 3 STRUCTURE IS THE HYBRID METRIC MATRIX DISTANCE REMARK 3 GEOMETRY-DYNAMICAL SIMULATED ANNEALING METHOD REMARK 3 (M.NILGES, G.M.CLORE, A.M. GRONENBORN, FEBS LETT. 229, REMARK 3 317-324 (1988)) USING THE PROGRAM XPLOR (A.T. BRUENGER, REMARK 3 YALE UNIVERSITY, CT 06511). REMARK 3 REMARK 3 STRUCTURAL STATISTICS REMARK 3 REMARK 3 RMS DEVIATION FROM EXPERIMENTAL RESTRAINTS *(1)* REMARK 3 REMARK 3 RESTRAINT TYPE NUMBER OF RESTRAINTS RMS (ANGSTROMS) REMARK 3 REMARK 3 ALL 513 0.079 REMARK 3 INTERRESIDUE REMARK 3 SHORT RANGE 150 0.086 REMARK 3 INTERRESIDUE REMARK 3 LONG RANGE 105 0.100 REMARK 3 INTRARESIDUE 234 0.065 REMARK 3 HBOND *(2)* 24 0.043 REMARK 3 REMARK 3 POTENTIAL ENERGY TERMS REMARK 3 REMARK 3 TYPE ENERGY (KCAL/MOL) REMARK 3 REMARK 3 F(NOE) *(3)* 160 REMARK 3 F(TOR) *(4)* 24 REMARK 3 F(REPEL) *(5)* 72 REMARK 3 REMARK 3 LENNARD-JONES VAN DER WAALS ENERGY (E(L-J)) CALCULATED REMARK 3 USING THE *CHARMM* EMPIRICAL ENERGY FUNCTION IS REMARK 3 -117 KCAL/MOL. REMARK 3 REMARK 3 DEVIATIONS FROM IDEALIZED GEOMETRY *(6)* REMARK 3 REMARK 3 TYPE TOTAL NUMBER RMS DEVIATION REMARK 3 REMARK 3 BONDS 646 0.013 (ANGSTROMS) REMARK 3 ANGLES 1157 2.517 (DEGREES) REMARK 3 IMPROPERS 242 0.797 (DEGREES) REMARK 3 REMARK 3 NOTES. REMARK 3 *(1)* THE RMS DEVIATION FROM THE EXPERIMENTAL RESTRAINTS REMARK 3 ARE CALCULATED WITH RESPECT TO THE UPPER AND REMARK 3 LOWER LIMITS OF THE DISTANCE RESTRAINTS. NONE OF REMARK 3 THE STRUCTURES EXHIBITED VIOLATIONS GREATER THAN REMARK 3 0.5 ANGSTROMS. REMARK 3 *(2)* FOR EACH BACKBONE HYDROGEN BOND THERE ARE TWO REMARK 3 RESTRAINTS - R(NH-O) .LT. 2.3 ANGSTROMS AND REMARK 3 R(N-O) .LT. 3.3 ANGSTROMS. THE LOWER LIMITS REMARK 3 ARE GIVEN BY THE SUM OF THE VAN DER WAALS RADII REMARK 3 OF THE RELEVANT ATOMS. REMARK 3 *(3)* THE VALUES OF THE SQUARE-WELL NOE POTENTIAL REMARK 3 F(NOE) ARE CALCULATED WITH A FORCE CONSTANT OF REMARK 3 50 KCAL/MOL/ANGSTROM**2. REMARK 3 *(4)* THE VALUES OF F(PHI) ARE CALCULATED WITH A FORCE REMARK 3 CONSTANT OF 200 KCAL/MOL/RAD**2. F(PHI) IS A REMARK 3 SQUARE-WELL DIHEDRAL POTENTIAL WHICH IS USED TO REMARK 3 RESTRICT THE RANGES OF 23 PHI AND 21 CHI1 TORSION REMARK 3 ANGLES, AND THE OMEGA PEPTIDE BOND TORSION ANGLES REMARK 3 OF THE FIVE PROLINE RESIDUES (PRO 36 AND 42 BEING REMARK 3 RESTRAINED TO THE CIS CONFORMATION AND THE OTHERS REMARK 3 TO TRANS). REMARK 3 *(5)* THE VALUE OF THE VAN DER WAALS REPULSION TERM REMARK 3 F(REPEL) IS CALCULATED WITH A FORCE CONSTANT OF REMARK 3 4 KCAL/MOL/ANGSTROM**4 WITH THE HARD SPHERE REMARK 3 VAN DER WAALS RADII SET TO 0.8 TIMES THE STANDARD REMARK 3 VALUES USED IN THE *CHARMM* EMPIRICAL ENERGY REMARK 3 FUNCTION. REMARK 3 *(6)* THE IMPROPER TERMS SERVE TO MAINTAIN PLANARITY REMARK 3 AND APPROPRIATE CHIRALITY. THEY ALSO MAINTAIN THE REMARK 3 PEPTIDE BONDS OF ALL RESIDUES (WITH THE EXCEPTION REMARK 3 OF PROLINES) IN THE TRANS CONFORMATION. IN THE REMARK 3 DYNAMICAL SIMULATED ANNEALING CALCULATIONS, THE REMARK 3 RESTRAINTS FOR THE DISULFIDE BRIDGES ARE INCLUDED REMARK 3 IN THE BOND AND ANGLE TERMS. REMARK 3 REMARK 3 A TOTAL OF 42 STRUCTURES CONSISTENT WITH THE NMR DATA REMARK 3 WERE CALCULATED. THIS ENTRY REPRESENTS THE COORDINATES REMARK 3 OBTAINED BY AVERAGING THE COORDINATES OF THE INDIVIDUAL REMARK 3 STRUCTURES AND SUBJECTING THE RESULTING COORDINATES TO REMARK 3 FURTHER RESTRAINED MINIMIZATION. THE COORDINATES OF THESE REMARK 3 42 STRUCTURES ARE GIVEN IN THE PDB ENTRY *2BDS*. REMARK 3 REMARK 3 THE THERMAL PARAMETERS GIVEN IN THIS ENTRY REPRESENT THE REMARK 3 ATOMIC RMS DEVIATION OF THE INDIVIDUAL STRUCTURES ABOUT REMARK 3 THE MEAN COORDINATE POSITIONS. REMARK 3 REMARK 3 ALL THE INTERPROTON DISTANCE AND TORSION ANGLE RESTRAINTS REMARK 3 ARE AVAILABLE IN THE PDB NMR RESTRAINT FILE. REMARK 4 REMARK 4 1BDS 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 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 TRP A 16 CG TRP A 16 CD2 -0.129 REMARK 500 TRP A 35 CG TRP A 35 CD2 -0.114 REMARK 500 HIS A 43 CG HIS A 43 ND1 -0.125 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 TRP A 16 CD1 - CG - CD2 ANGL. DEV. = 5.0 DEGREES REMARK 500 TRP A 16 CG - CD1 - NE1 ANGL. DEV. = -7.2 DEGREES REMARK 500 TRP A 16 CD1 - NE1 - CE2 ANGL. DEV. = 5.4 DEGREES REMARK 500 TRP A 16 NE1 - CE2 - CZ2 ANGL. DEV. = 10.1 DEGREES REMARK 500 TRP A 16 NE1 - CE2 - CD2 ANGL. DEV. = -7.4 DEGREES REMARK 500 TRP A 16 CG - CD2 - CE3 ANGL. DEV. = -6.0 DEGREES REMARK 500 TRP A 35 CG - CD1 - NE1 ANGL. DEV. = -6.3 DEGREES REMARK 500 TRP A 35 NE1 - CE2 - CZ2 ANGL. DEV. = 9.4 DEGREES REMARK 500 TRP A 35 NE1 - CE2 - CD2 ANGL. DEV. = -7.1 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 PRO A 3 20.70 -78.66 REMARK 500 PRO A 10 -161.55 -67.48 REMARK 500 ILE A 17 -153.52 -94.78 REMARK 500 LEU A 18 78.73 -67.72 REMARK 500 THR A 29 -38.20 -160.53 REMARK 500 PRO A 36 39.10 -78.66 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 ALA A 1 ALA A 2 -149.71 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 12 0.30 SIDE_CHAIN REMARK 500 ARG A 19 0.20 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 2BDS RELATED DB: PDB DBREF 1BDS A 1 43 UNP P11494 BDS1_ANESU 1 43 SEQRES 1 A 43 ALA ALA PRO CYS PHE CYS SER GLY LYS PRO GLY ARG GLY SEQRES 2 A 43 ASP LEU TRP ILE LEU ARG GLY THR CYS PRO GLY GLY TYR SEQRES 3 A 43 GLY TYR THR SER ASN CYS TYR LYS TRP PRO ASN ILE CYS SEQRES 4 A 43 CYS TYR PRO HIS SHEET 1 A 3 ASP A 14 ILE A 17 0 SHEET 2 A 3 ASN A 37 TYR A 41 -1 SHEET 3 A 3 SER A 30 LYS A 34 -1 SSBOND *** CYS A 4 CYS A 39 1555 1555 2.02 SSBOND *** CYS A 6 CYS A 32 1555 1555 2.03 SSBOND *** CYS A 22 CYS A 40 1555 1555 2.02 CISPEP 1 TRP A 35 PRO A 36 0 -7.56 CISPEP 2 TYR A 41 PRO A 42 0 6.48 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 41 TYR OH : rot -33:sc= 0.728 USER MOD Set 1.2: A 43 HIS : no HE2:sc= -7.01! C(o=-6.3!,f=-17!) USER MOD Set 2.1: A 31 ASN : amide:sc= -1.59! C(o=-1.6!,f=-5.2!) USER MOD Set 2.2: A 33 TYR OH : rot 30:sc= -0.0344 USER MOD Single : A 1 ALA N :NH3+ -106:sc= 0.117 (180deg=0) USER MOD Single : A 7 SER OG : rot -12:sc= 0.784 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 120:sc= 0.156 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= -0.413 USER MOD Single : A 34 LYS NZ :NH3+ -178:sc= 1.35 (180deg=1.33) USER MOD Single : A 37 ASN : amide:sc= -3.94! K(o=-3.9!,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.002 -2.191 -9.789 1.00 1.47 N ATOM 2 CA ALA A 1 0.801 -1.074 -8.822 1.00 1.09 C ATOM 3 C ALA A 1 2.162 -0.491 -8.427 1.00 0.88 C ATOM 4 O ALA A 1 3.196 -1.008 -8.802 1.00 0.94 O ATOM 5 CB ALA A 1 0.080 -1.576 -7.566 1.00 0.82 C ATOM 0 H1 ALA A 1 0.728 -1.878 -10.742 1.00 1.47 H new ATOM 0 H2 ALA A 1 2.003 -2.472 -9.791 1.00 1.47 H new ATOM 0 H3 ALA A 1 0.415 -3.003 -9.509 1.00 1.47 H new ATOM 0 HA ALA A 1 0.191 -0.305 -9.295 1.00 1.09 H new ATOM 0 HB1 ALA A 1 -0.059 -0.748 -6.871 1.00 0.82 H new ATOM 0 HB2 ALA A 1 -0.892 -1.984 -7.843 1.00 0.82 H new ATOM 0 HB3 ALA A 1 0.677 -2.354 -7.090 1.00 0.82 H new ATOM 13 N ALA A 2 2.131 0.578 -7.683 1.00 0.77 N ATOM 14 CA ALA A 2 3.230 1.583 -7.790 1.00 0.57 C ATOM 15 C ALA A 2 4.578 0.955 -7.431 1.00 0.52 C ATOM 16 O ALA A 2 4.626 -0.095 -6.827 1.00 0.71 O ATOM 17 CB ALA A 2 2.977 2.676 -6.775 1.00 0.67 C ATOM 0 H ALA A 2 1.399 0.801 -7.009 1.00 0.77 H new ATOM 0 HA ALA A 2 3.253 1.961 -8.812 1.00 0.57 H new ATOM 0 HB1 ALA A 2 3.770 3.421 -6.837 1.00 0.67 H new ATOM 0 HB2 ALA A 2 2.017 3.149 -6.982 1.00 0.67 H new ATOM 0 HB3 ALA A 2 2.961 2.246 -5.774 1.00 0.67 H new ATOM 23 N PRO A 3 5.665 1.600 -7.824 1.00 0.43 N ATOM 24 CA PRO A 3 6.967 1.245 -7.283 1.00 0.58 C ATOM 25 C PRO A 3 7.169 1.838 -5.884 1.00 0.48 C ATOM 26 O PRO A 3 8.285 1.981 -5.424 1.00 0.55 O ATOM 27 CB PRO A 3 7.984 1.859 -8.249 1.00 0.73 C ATOM 28 CG PRO A 3 7.197 2.794 -9.212 1.00 0.65 C ATOM 29 CD PRO A 3 5.700 2.589 -8.920 1.00 0.42 C ATOM 0 HA PRO A 3 7.071 0.164 -7.188 1.00 0.58 H new ATOM 0 HB2 PRO A 3 8.743 2.420 -7.703 1.00 0.73 H new ATOM 0 HB3 PRO A 3 8.503 1.080 -8.808 1.00 0.73 H new ATOM 0 HG2 PRO A 3 7.481 3.835 -9.056 1.00 0.65 H new ATOM 0 HG3 PRO A 3 7.423 2.555 -10.251 1.00 0.65 H new ATOM 0 HD2 PRO A 3 5.222 3.523 -8.626 1.00 0.42 H new ATOM 0 HD3 PRO A 3 5.171 2.224 -9.800 1.00 0.42 H new ATOM 37 N CYS A 4 6.088 2.172 -5.237 1.00 0.39 N ATOM 38 CA CYS A 4 6.176 3.243 -4.173 1.00 0.33 C ATOM 39 C CYS A 4 6.711 2.605 -2.890 1.00 0.34 C ATOM 40 O CYS A 4 6.153 1.640 -2.415 1.00 0.34 O ATOM 41 CB CYS A 4 4.795 3.811 -3.828 1.00 0.34 C ATOM 42 SG CYS A 4 4.377 3.845 -2.059 1.00 0.78 S ATOM 0 H CYS A 4 5.163 1.769 -5.384 1.00 0.39 H new ATOM 0 HA CYS A 4 6.818 4.038 -4.553 1.00 0.33 H new ATOM 0 HB2 CYS A 4 4.733 4.827 -4.217 1.00 0.34 H new ATOM 0 HB3 CYS A 4 4.040 3.223 -4.350 1.00 0.34 H new ATOM 47 N PHE A 5 7.747 3.143 -2.330 1.00 0.41 N ATOM 48 CA PHE A 5 8.388 2.429 -1.219 1.00 0.45 C ATOM 49 C PHE A 5 7.574 2.610 0.068 1.00 0.50 C ATOM 50 O PHE A 5 6.739 3.490 0.153 1.00 0.56 O ATOM 51 CB PHE A 5 9.766 3.023 -1.022 1.00 0.54 C ATOM 52 CG PHE A 5 10.314 3.503 -2.368 1.00 0.58 C ATOM 53 CD1 PHE A 5 10.023 4.778 -2.829 1.00 0.80 C ATOM 54 CD2 PHE A 5 11.114 2.674 -3.140 1.00 0.75 C ATOM 55 CE1 PHE A 5 10.523 5.212 -4.037 1.00 0.93 C ATOM 56 CE2 PHE A 5 11.612 3.115 -4.348 1.00 0.88 C ATOM 57 CZ PHE A 5 11.316 4.381 -4.795 1.00 0.88 C ATOM 0 H PHE A 5 8.169 4.034 -2.592 1.00 0.41 H new ATOM 0 HA PHE A 5 8.449 1.365 -1.446 1.00 0.45 H new ATOM 0 HB2 PHE A 5 9.718 3.855 -0.320 1.00 0.54 H new ATOM 0 HB3 PHE A 5 10.435 2.279 -0.589 1.00 0.54 H new ATOM 0 HD1 PHE A 5 9.401 5.434 -2.238 1.00 0.80 H new ATOM 0 HD2 PHE A 5 11.348 1.678 -2.793 1.00 0.75 H new ATOM 0 HE1 PHE A 5 10.292 6.206 -4.390 1.00 0.93 H new ATOM 0 HE2 PHE A 5 12.235 2.465 -4.944 1.00 0.88 H new ATOM 0 HZ PHE A 5 11.706 4.724 -5.742 1.00 0.88 H new ATOM 67 N CYS A 6 7.837 1.771 1.046 1.00 0.55 N ATOM 68 CA CYS A 6 7.175 1.943 2.373 1.00 0.64 C ATOM 69 C CYS A 6 8.224 2.256 3.428 1.00 0.58 C ATOM 70 O CYS A 6 9.401 2.348 3.139 1.00 0.53 O ATOM 71 CB CYS A 6 6.480 0.640 2.768 1.00 0.68 C ATOM 72 SG CYS A 6 4.673 0.511 2.580 1.00 1.04 S ATOM 0 H CYS A 6 8.478 0.981 0.979 1.00 0.55 H new ATOM 0 HA CYS A 6 6.451 2.755 2.305 1.00 0.64 H new ATOM 0 HB2 CYS A 6 6.930 -0.163 2.184 1.00 0.68 H new ATOM 0 HB3 CYS A 6 6.717 0.445 3.814 1.00 0.68 H new ATOM 77 N SER A 7 7.782 2.384 4.631 1.00 0.67 N ATOM 78 CA SER A 7 8.664 2.983 5.660 1.00 0.70 C ATOM 79 C SER A 7 9.458 1.896 6.367 1.00 0.66 C ATOM 80 O SER A 7 8.911 1.100 7.105 1.00 0.76 O ATOM 81 CB SER A 7 7.810 3.741 6.681 1.00 0.88 C ATOM 82 OG SER A 7 7.226 2.718 7.476 1.00 1.50 O ATOM 0 H SER A 7 6.855 2.104 4.952 1.00 0.67 H new ATOM 0 HA SER A 7 9.359 3.671 5.178 1.00 0.70 H new ATOM 0 HB2 SER A 7 8.417 4.417 7.284 1.00 0.88 H new ATOM 0 HB3 SER A 7 7.049 4.348 6.191 1.00 0.88 H new ATOM 0 HG SER A 7 7.362 1.849 7.043 1.00 1.50 H new ATOM 88 N GLY A 8 10.735 1.884 6.116 1.00 0.75 N ATOM 89 CA GLY A 8 11.551 0.707 6.513 1.00 0.90 C ATOM 90 C GLY A 8 11.823 -0.192 5.306 1.00 0.76 C ATOM 91 O GLY A 8 12.837 -0.861 5.258 1.00 0.87 O ATOM 0 H GLY A 8 11.248 2.636 5.655 1.00 0.75 H new ATOM 0 HA2 GLY A 8 12.495 1.041 6.944 1.00 0.90 H new ATOM 0 HA3 GLY A 8 11.030 0.141 7.285 1.00 0.90 H new ATOM 95 N LYS A 9 10.913 -0.198 4.350 1.00 0.56 N ATOM 96 CA LYS A 9 11.025 -1.189 3.256 1.00 0.48 C ATOM 97 C LYS A 9 11.449 -0.486 1.937 1.00 0.39 C ATOM 98 O LYS A 9 10.695 0.315 1.406 1.00 0.38 O ATOM 99 CB LYS A 9 9.674 -1.828 3.035 1.00 0.53 C ATOM 100 CG LYS A 9 9.377 -2.820 4.175 1.00 0.64 C ATOM 101 CD LYS A 9 7.970 -2.564 4.723 1.00 0.66 C ATOM 102 CE LYS A 9 7.716 -3.510 5.900 1.00 0.79 C ATOM 103 NZ LYS A 9 6.272 -3.873 5.978 1.00 1.10 N ATOM 0 H LYS A 9 10.115 0.435 4.292 1.00 0.56 H new ATOM 0 HA LYS A 9 11.770 -1.936 3.530 1.00 0.48 H new ATOM 0 HB2 LYS A 9 8.900 -1.061 2.996 1.00 0.53 H new ATOM 0 HB3 LYS A 9 9.658 -2.346 2.076 1.00 0.53 H new ATOM 0 HG2 LYS A 9 9.456 -3.844 3.810 1.00 0.64 H new ATOM 0 HG3 LYS A 9 10.114 -2.708 4.970 1.00 0.64 H new ATOM 0 HD2 LYS A 9 7.874 -1.527 5.045 1.00 0.66 H new ATOM 0 HD3 LYS A 9 7.226 -2.725 3.943 1.00 0.66 H new ATOM 0 HE2 LYS A 9 8.318 -4.412 5.786 1.00 0.79 H new ATOM 0 HE3 LYS A 9 8.028 -3.035 6.830 1.00 0.79 H new ATOM 0 HZ1 LYS A 9 6.118 -4.515 6.782 1.00 1.10 H new ATOM 0 HZ2 LYS A 9 5.704 -3.012 6.109 1.00 1.10 H new ATOM 0 HZ3 LYS A 9 5.985 -4.346 5.097 1.00 1.10 H new ATOM 117 N PRO A 10 12.642 -0.794 1.415 1.00 0.51 N ATOM 118 CA PRO A 10 13.054 -0.263 0.116 1.00 0.53 C ATOM 119 C PRO A 10 12.194 -0.854 -0.997 1.00 0.53 C ATOM 120 O PRO A 10 11.123 -1.371 -0.746 1.00 0.77 O ATOM 121 CB PRO A 10 14.522 -0.705 -0.054 1.00 0.83 C ATOM 122 CG PRO A 10 14.898 -1.551 1.194 1.00 0.96 C ATOM 123 CD PRO A 10 13.639 -1.659 2.067 1.00 0.74 C ATOM 0 HA PRO A 10 12.943 0.820 0.065 1.00 0.53 H new ATOM 0 HB2 PRO A 10 14.644 -1.290 -0.966 1.00 0.83 H new ATOM 0 HB3 PRO A 10 15.177 0.162 -0.142 1.00 0.83 H new ATOM 0 HG2 PRO A 10 15.246 -2.540 0.897 1.00 0.96 H new ATOM 0 HG3 PRO A 10 15.710 -1.080 1.747 1.00 0.96 H new ATOM 0 HD2 PRO A 10 13.288 -2.689 2.126 1.00 0.74 H new ATOM 0 HD3 PRO A 10 13.838 -1.331 3.087 1.00 0.74 H new ATOM 131 N GLY A 11 12.673 -0.767 -2.199 1.00 0.60 N ATOM 132 CA GLY A 11 12.033 -1.544 -3.289 1.00 0.82 C ATOM 133 C GLY A 11 10.734 -0.868 -3.721 1.00 0.62 C ATOM 134 O GLY A 11 10.752 0.116 -4.433 1.00 0.62 O ATOM 0 H GLY A 11 13.473 -0.197 -2.474 1.00 0.60 H new ATOM 0 HA2 GLY A 11 12.712 -1.621 -4.138 1.00 0.82 H new ATOM 0 HA3 GLY A 11 11.829 -2.560 -2.951 1.00 0.82 H new ATOM 138 N ARG A 12 9.631 -1.409 -3.288 1.00 0.54 N ATOM 139 CA ARG A 12 8.344 -0.923 -3.806 1.00 0.41 C ATOM 140 C ARG A 12 7.184 -1.298 -2.872 1.00 0.37 C ATOM 141 O ARG A 12 7.326 -2.129 -1.996 1.00 0.45 O ATOM 142 CB ARG A 12 8.142 -1.549 -5.164 1.00 0.52 C ATOM 143 CG ARG A 12 8.258 -3.073 -5.053 1.00 0.83 C ATOM 144 CD ARG A 12 7.329 -3.714 -6.068 1.00 0.74 C ATOM 145 NE ARG A 12 5.962 -3.233 -5.777 1.00 1.14 N ATOM 146 CZ ARG A 12 4.962 -3.658 -6.502 1.00 1.74 C ATOM 147 NH1 ARG A 12 4.823 -3.195 -7.714 1.00 2.48 N ATOM 148 NH2 ARG A 12 4.141 -4.535 -5.995 1.00 2.17 N ATOM 0 H ARG A 12 9.574 -2.162 -2.602 1.00 0.54 H new ATOM 0 HA ARG A 12 8.359 0.165 -3.873 1.00 0.41 H new ATOM 0 HB2 ARG A 12 7.163 -1.277 -5.558 1.00 0.52 H new ATOM 0 HB3 ARG A 12 8.885 -1.168 -5.865 1.00 0.52 H new ATOM 0 HG2 ARG A 12 9.286 -3.387 -5.233 1.00 0.83 H new ATOM 0 HG3 ARG A 12 7.997 -3.398 -4.046 1.00 0.83 H new ATOM 0 HD2 ARG A 12 7.623 -3.445 -7.082 1.00 0.74 H new ATOM 0 HD3 ARG A 12 7.377 -4.801 -6.000 1.00 0.74 H new ATOM 0 HE ARG A 12 5.801 -2.574 -5.015 1.00 1.14 H new ATOM 0 HH11 ARG A 12 5.489 -2.514 -8.079 1.00 2.48 H new ATOM 0 HH12 ARG A 12 4.049 -3.514 -8.296 1.00 2.48 H new ATOM 0 HH21 ARG A 12 4.285 -4.879 -5.046 1.00 2.17 H new ATOM 0 HH22 ARG A 12 3.355 -4.877 -6.548 1.00 2.17 H new ATOM 162 N GLY A 13 6.064 -0.669 -3.085 1.00 0.33 N ATOM 163 CA GLY A 13 4.772 -1.313 -2.717 1.00 0.37 C ATOM 164 C GLY A 13 3.680 -0.919 -3.712 1.00 0.32 C ATOM 165 O GLY A 13 3.908 -0.137 -4.608 1.00 0.37 O ATOM 0 H GLY A 13 5.986 0.261 -3.497 1.00 0.33 H new ATOM 0 HA2 GLY A 13 4.889 -2.397 -2.705 1.00 0.37 H new ATOM 0 HA3 GLY A 13 4.482 -1.012 -1.710 1.00 0.37 H new ATOM 169 N ASP A 14 2.510 -1.457 -3.520 1.00 0.30 N ATOM 170 CA ASP A 14 1.372 -1.059 -4.369 1.00 0.31 C ATOM 171 C ASP A 14 0.828 0.265 -3.898 1.00 0.27 C ATOM 172 O ASP A 14 0.467 0.362 -2.775 1.00 0.30 O ATOM 173 CB ASP A 14 0.282 -2.104 -4.161 1.00 0.37 C ATOM 174 CG ASP A 14 0.746 -3.449 -4.724 1.00 0.48 C ATOM 175 OD1 ASP A 14 1.810 -3.872 -4.304 1.00 1.10 O ATOM 176 OD2 ASP A 14 0.011 -3.977 -5.542 1.00 1.28 O ATOM 0 H ASP A 14 2.299 -2.156 -2.808 1.00 0.30 H new ATOM 0 HA ASP A 14 1.682 -0.981 -5.411 1.00 0.31 H new ATOM 0 HB2 ASP A 14 0.056 -2.201 -3.099 1.00 0.37 H new ATOM 0 HB3 ASP A 14 -0.637 -1.789 -4.655 1.00 0.37 H new ATOM 181 N LEU A 15 0.750 1.266 -4.755 1.00 0.28 N ATOM 182 CA LEU A 15 0.005 2.485 -4.323 1.00 0.27 C ATOM 183 C LEU A 15 -1.471 2.259 -4.453 1.00 0.32 C ATOM 184 O LEU A 15 -2.022 2.148 -5.530 1.00 0.55 O ATOM 185 CB LEU A 15 0.423 3.731 -5.136 1.00 0.34 C ATOM 186 CG LEU A 15 -0.381 4.984 -4.687 1.00 0.51 C ATOM 187 CD1 LEU A 15 0.173 5.530 -3.369 1.00 0.76 C ATOM 188 CD2 LEU A 15 -0.227 6.061 -5.751 1.00 0.87 C ATOM 0 H LEU A 15 1.153 1.288 -5.692 1.00 0.28 H new ATOM 0 HA LEU A 15 0.254 2.672 -3.278 1.00 0.27 H new ATOM 0 HB2 LEU A 15 1.490 3.913 -5.006 1.00 0.34 H new ATOM 0 HB3 LEU A 15 0.257 3.549 -6.198 1.00 0.34 H new ATOM 0 HG LEU A 15 -1.427 4.708 -4.552 1.00 0.51 H new ATOM 0 HD11 LEU A 15 -0.401 6.407 -3.069 1.00 0.76 H new ATOM 0 HD12 LEU A 15 0.096 4.764 -2.597 1.00 0.76 H new ATOM 0 HD13 LEU A 15 1.219 5.808 -3.501 1.00 0.76 H new ATOM 0 HD21 LEU A 15 -0.785 6.949 -5.453 1.00 0.87 H new ATOM 0 HD22 LEU A 15 0.827 6.315 -5.862 1.00 0.87 H new ATOM 0 HD23 LEU A 15 -0.613 5.692 -6.701 1.00 0.87 H new ATOM 200 N TRP A 16 -2.058 2.202 -3.330 1.00 0.22 N ATOM 201 CA TRP A 16 -3.506 2.290 -3.229 1.00 0.25 C ATOM 202 C TRP A 16 -3.939 3.740 -2.984 1.00 0.30 C ATOM 203 O TRP A 16 -3.164 4.554 -2.527 1.00 0.40 O ATOM 204 CB TRP A 16 -3.850 1.417 -2.063 1.00 0.29 C ATOM 205 CG TRP A 16 -3.794 -0.023 -2.548 1.00 0.30 C ATOM 206 CD1 TRP A 16 -2.682 -0.768 -2.570 1.00 0.30 C ATOM 207 CD2 TRP A 16 -4.821 -0.692 -2.991 1.00 0.33 C ATOM 208 NE1 TRP A 16 -3.122 -1.950 -3.051 1.00 0.33 N ATOM 209 CE2 TRP A 16 -4.473 -1.980 -3.345 1.00 0.35 C ATOM 210 CE3 TRP A 16 -6.113 -0.247 -3.154 1.00 0.35 C ATOM 211 CZ2 TRP A 16 -5.435 -2.831 -3.854 1.00 0.40 C ATOM 212 CZ3 TRP A 16 -7.074 -1.095 -3.664 1.00 0.40 C ATOM 213 CH2 TRP A 16 -6.736 -2.388 -4.012 1.00 0.42 C ATOM 0 H TRP A 16 -1.576 2.093 -2.437 1.00 0.22 H new ATOM 0 HA TRP A 16 -4.013 1.973 -4.141 1.00 0.25 H new ATOM 0 HB2 TRP A 16 -3.148 1.575 -1.244 1.00 0.29 H new ATOM 0 HB3 TRP A 16 -4.843 1.657 -1.683 1.00 0.29 H new ATOM 0 HD1 TRP A 16 -1.680 -0.492 -2.276 1.00 0.30 H new ATOM 0 HE1 TRP A 16 -2.509 -2.754 -3.186 1.00 0.33 H new ATOM 0 HE3 TRP A 16 -6.374 0.765 -2.883 1.00 0.35 H new ATOM 0 HZ2 TRP A 16 -5.171 -3.842 -4.128 1.00 0.40 H new ATOM 0 HZ3 TRP A 16 -8.089 -0.748 -3.791 1.00 0.40 H new ATOM 0 HH2 TRP A 16 -7.488 -3.054 -4.408 1.00 0.42 H new ATOM 224 N ILE A 17 -5.155 4.035 -3.308 1.00 0.65 N ATOM 225 CA ILE A 17 -5.628 5.444 -3.175 1.00 0.84 C ATOM 226 C ILE A 17 -6.317 5.613 -1.828 1.00 0.94 C ATOM 227 O ILE A 17 -6.004 4.908 -0.900 1.00 1.74 O ATOM 228 CB ILE A 17 -6.583 5.795 -4.333 1.00 1.34 C ATOM 229 CG1 ILE A 17 -6.415 4.795 -5.511 1.00 1.83 C ATOM 230 CG2 ILE A 17 -6.237 7.212 -4.830 1.00 1.28 C ATOM 231 CD1 ILE A 17 -7.519 5.018 -6.558 1.00 2.16 C ATOM 0 H ILE A 17 -5.846 3.372 -3.658 1.00 0.65 H new ATOM 0 HA ILE A 17 -4.779 6.125 -3.225 1.00 0.84 H new ATOM 0 HB ILE A 17 -7.612 5.743 -3.977 1.00 1.34 H new ATOM 0 HG12 ILE A 17 -5.436 4.925 -5.971 1.00 1.83 H new ATOM 0 HG13 ILE A 17 -6.459 3.772 -5.138 1.00 1.83 H new ATOM 0 HG21 ILE A 17 -6.901 7.482 -5.651 1.00 1.28 H new ATOM 0 HG22 ILE A 17 -6.361 7.924 -4.014 1.00 1.28 H new ATOM 0 HG23 ILE A 17 -5.204 7.234 -5.177 1.00 1.28 H new ATOM 0 HD11 ILE A 17 -7.391 4.312 -7.378 1.00 2.16 H new ATOM 0 HD12 ILE A 17 -8.494 4.865 -6.096 1.00 2.16 H new ATOM 0 HD13 ILE A 17 -7.455 6.036 -6.943 1.00 2.16 H new ATOM 243 N LEU A 18 -7.224 6.550 -1.747 1.00 0.73 N ATOM 244 CA LEU A 18 -7.785 6.961 -0.419 1.00 0.98 C ATOM 245 C LEU A 18 -8.593 5.816 0.120 1.00 0.81 C ATOM 246 O LEU A 18 -9.807 5.754 0.049 1.00 1.16 O ATOM 247 CB LEU A 18 -8.691 8.218 -0.563 1.00 1.65 C ATOM 248 CG LEU A 18 -8.767 8.668 -2.025 1.00 1.12 C ATOM 249 CD1 LEU A 18 -9.548 7.635 -2.844 1.00 1.51 C ATOM 250 CD2 LEU A 18 -9.507 10.006 -2.088 1.00 1.07 C ATOM 0 H LEU A 18 -7.605 7.054 -2.548 1.00 0.73 H new ATOM 0 HA LEU A 18 -6.969 7.212 0.259 1.00 0.98 H new ATOM 0 HB2 LEU A 18 -9.692 7.995 -0.194 1.00 1.65 H new ATOM 0 HB3 LEU A 18 -8.298 9.028 0.052 1.00 1.65 H new ATOM 0 HG LEU A 18 -7.760 8.768 -2.429 1.00 1.12 H new ATOM 0 HD11 LEU A 18 -9.600 7.959 -3.884 1.00 1.51 H new ATOM 0 HD12 LEU A 18 -9.043 6.670 -2.789 1.00 1.51 H new ATOM 0 HD13 LEU A 18 -10.557 7.540 -2.443 1.00 1.51 H new ATOM 0 HD21 LEU A 18 -9.569 10.339 -3.124 1.00 1.07 H new ATOM 0 HD22 LEU A 18 -10.513 9.885 -1.685 1.00 1.07 H new ATOM 0 HD23 LEU A 18 -8.967 10.748 -1.500 1.00 1.07 H new ATOM 262 N ARG A 19 -7.849 4.917 0.628 1.00 0.42 N ATOM 263 CA ARG A 19 -8.430 3.822 1.449 1.00 0.39 C ATOM 264 C ARG A 19 -7.815 3.834 2.849 1.00 0.54 C ATOM 265 O ARG A 19 -6.614 3.941 3.000 1.00 0.93 O ATOM 266 CB ARG A 19 -8.116 2.485 0.776 1.00 0.41 C ATOM 267 CG ARG A 19 -9.098 2.248 -0.372 1.00 0.79 C ATOM 268 CD ARG A 19 -8.774 0.909 -1.042 1.00 0.69 C ATOM 269 NE ARG A 19 -9.821 -0.082 -0.671 1.00 1.12 N ATOM 270 CZ ARG A 19 -10.911 -0.167 -1.393 1.00 1.29 C ATOM 271 NH1 ARG A 19 -10.817 -0.073 -2.691 1.00 1.91 N ATOM 272 NH2 ARG A 19 -12.051 -0.350 -0.790 1.00 1.83 N ATOM 0 H ARG A 19 -6.836 4.877 0.517 1.00 0.42 H new ATOM 0 HA ARG A 19 -9.508 3.962 1.532 1.00 0.39 H new ATOM 0 HB2 ARG A 19 -7.093 2.487 0.399 1.00 0.41 H new ATOM 0 HB3 ARG A 19 -8.187 1.675 1.502 1.00 0.41 H new ATOM 0 HG2 ARG A 19 -10.121 2.242 0.004 1.00 0.79 H new ATOM 0 HG3 ARG A 19 -9.030 3.058 -1.098 1.00 0.79 H new ATOM 0 HD2 ARG A 19 -8.735 1.029 -2.125 1.00 0.69 H new ATOM 0 HD3 ARG A 19 -7.792 0.557 -0.725 1.00 0.69 H new ATOM 0 HE ARG A 19 -9.691 -0.689 0.138 1.00 1.12 H new ATOM 0 HH11 ARG A 19 -9.906 0.064 -3.128 1.00 1.91 H new ATOM 0 HH12 ARG A 19 -11.655 -0.137 -3.269 1.00 1.91 H new ATOM 0 HH21 ARG A 19 -12.084 -0.425 0.227 1.00 1.83 H new ATOM 0 HH22 ARG A 19 -12.911 -0.419 -1.335 1.00 1.83 H new ATOM 286 N GLY A 20 -8.650 3.726 3.846 1.00 0.51 N ATOM 287 CA GLY A 20 -8.116 3.600 5.232 1.00 0.62 C ATOM 288 C GLY A 20 -7.614 2.177 5.482 1.00 0.48 C ATOM 289 O GLY A 20 -6.812 1.945 6.366 1.00 0.48 O ATOM 0 H GLY A 20 -9.667 3.719 3.764 1.00 0.51 H new ATOM 0 HA2 GLY A 20 -7.303 4.311 5.382 1.00 0.62 H new ATOM 0 HA3 GLY A 20 -8.895 3.850 5.953 1.00 0.62 H new ATOM 293 N THR A 21 -8.095 1.252 4.694 1.00 0.42 N ATOM 294 CA THR A 21 -7.593 -0.147 4.814 1.00 0.37 C ATOM 295 C THR A 21 -7.483 -0.794 3.444 1.00 0.36 C ATOM 296 O THR A 21 -8.166 -0.416 2.514 1.00 0.41 O ATOM 297 CB THR A 21 -8.570 -0.958 5.660 1.00 0.51 C ATOM 298 OG1 THR A 21 -9.844 -0.379 5.412 1.00 0.63 O ATOM 299 CG2 THR A 21 -8.323 -0.750 7.155 1.00 0.60 C ATOM 0 H THR A 21 -8.807 1.403 3.979 1.00 0.42 H new ATOM 0 HA THR A 21 -6.608 -0.126 5.280 1.00 0.37 H new ATOM 0 HB THR A 21 -8.477 -2.016 5.415 1.00 0.51 H new ATOM 0 HG1 THR A 21 -10.527 -0.857 5.928 1.00 0.63 H new ATOM 0 HG21 THR A 21 -9.037 -1.342 7.728 1.00 0.60 H new ATOM 0 HG22 THR A 21 -7.309 -1.064 7.403 1.00 0.60 H new ATOM 0 HG23 THR A 21 -8.447 0.305 7.401 1.00 0.60 H new ATOM 307 N CYS A 22 -6.628 -1.763 3.352 1.00 0.34 N ATOM 308 CA CYS A 22 -6.454 -2.459 2.056 1.00 0.35 C ATOM 309 C CYS A 22 -7.484 -3.610 1.951 1.00 0.42 C ATOM 310 O CYS A 22 -7.935 -4.120 2.957 1.00 0.51 O ATOM 311 CB CYS A 22 -5.033 -3.028 2.006 1.00 0.36 C ATOM 312 SG CYS A 22 -3.986 -2.559 0.599 1.00 0.31 S ATOM 0 H CYS A 22 -6.043 -2.104 4.115 1.00 0.34 H new ATOM 0 HA CYS A 22 -6.609 -1.768 1.227 1.00 0.35 H new ATOM 0 HB2 CYS A 22 -4.520 -2.730 2.920 1.00 0.36 H new ATOM 0 HB3 CYS A 22 -5.106 -4.115 2.022 1.00 0.36 H new ATOM 317 N PRO A 23 -7.844 -4.003 0.733 1.00 0.40 N ATOM 318 CA PRO A 23 -8.804 -5.095 0.544 1.00 0.51 C ATOM 319 C PRO A 23 -8.327 -6.374 1.234 1.00 0.58 C ATOM 320 O PRO A 23 -7.153 -6.684 1.227 1.00 0.84 O ATOM 321 CB PRO A 23 -8.872 -5.313 -0.976 1.00 0.49 C ATOM 322 CG PRO A 23 -7.899 -4.293 -1.638 1.00 0.43 C ATOM 323 CD PRO A 23 -7.322 -3.415 -0.515 1.00 0.38 C ATOM 0 HA PRO A 23 -9.775 -4.849 0.974 1.00 0.51 H new ATOM 0 HB2 PRO A 23 -8.588 -6.334 -1.230 1.00 0.49 H new ATOM 0 HB3 PRO A 23 -9.889 -5.165 -1.340 1.00 0.49 H new ATOM 0 HG2 PRO A 23 -7.101 -4.812 -2.168 1.00 0.43 H new ATOM 0 HG3 PRO A 23 -8.424 -3.682 -2.372 1.00 0.43 H new ATOM 0 HD2 PRO A 23 -6.232 -3.421 -0.529 1.00 0.38 H new ATOM 0 HD3 PRO A 23 -7.636 -2.377 -0.624 1.00 0.38 H new ATOM 331 N GLY A 24 -9.251 -7.088 1.818 1.00 0.85 N ATOM 332 CA GLY A 24 -8.856 -8.286 2.612 1.00 1.04 C ATOM 333 C GLY A 24 -8.725 -9.509 1.702 1.00 1.03 C ATOM 334 O GLY A 24 -8.231 -10.541 2.112 1.00 1.45 O ATOM 0 H GLY A 24 -10.252 -6.896 1.781 1.00 0.85 H new ATOM 0 HA2 GLY A 24 -7.909 -8.099 3.119 1.00 1.04 H new ATOM 0 HA3 GLY A 24 -9.599 -8.478 3.386 1.00 1.04 H new ATOM 338 N GLY A 25 -9.172 -9.368 0.484 1.00 1.03 N ATOM 339 CA GLY A 25 -9.215 -10.549 -0.420 1.00 1.28 C ATOM 340 C GLY A 25 -7.941 -10.621 -1.264 1.00 1.08 C ATOM 341 O GLY A 25 -7.732 -11.566 -1.998 1.00 1.21 O ATOM 0 H GLY A 25 -9.506 -8.493 0.079 1.00 1.03 H new ATOM 0 HA2 GLY A 25 -9.322 -11.461 0.167 1.00 1.28 H new ATOM 0 HA3 GLY A 25 -10.087 -10.485 -1.071 1.00 1.28 H new ATOM 345 N TYR A 26 -7.115 -9.616 -1.143 1.00 0.89 N ATOM 346 CA TYR A 26 -5.952 -9.515 -2.059 1.00 0.87 C ATOM 347 C TYR A 26 -4.817 -10.393 -1.569 1.00 0.79 C ATOM 348 O TYR A 26 -4.311 -11.230 -2.292 1.00 1.46 O ATOM 349 CB TYR A 26 -5.484 -8.068 -2.099 1.00 0.87 C ATOM 350 CG TYR A 26 -5.897 -7.443 -3.433 1.00 1.25 C ATOM 351 CD1 TYR A 26 -7.231 -7.305 -3.757 1.00 1.57 C ATOM 352 CD2 TYR A 26 -4.941 -7.015 -4.333 1.00 1.48 C ATOM 353 CE1 TYR A 26 -7.605 -6.749 -4.962 1.00 1.95 C ATOM 354 CE2 TYR A 26 -5.315 -6.457 -5.539 1.00 1.88 C ATOM 355 CZ TYR A 26 -6.650 -6.321 -5.863 1.00 2.06 C ATOM 356 OH TYR A 26 -7.024 -5.764 -7.068 1.00 2.49 O ATOM 0 H TYR A 26 -7.197 -8.868 -0.454 1.00 0.89 H new ATOM 0 HA TYR A 26 -6.249 -9.846 -3.054 1.00 0.87 H new ATOM 0 HB2 TYR A 26 -5.920 -7.509 -1.271 1.00 0.87 H new ATOM 0 HB3 TYR A 26 -4.402 -8.020 -1.981 1.00 0.87 H new ATOM 0 HD1 TYR A 26 -7.988 -7.635 -3.061 1.00 1.57 H new ATOM 0 HD2 TYR A 26 -3.893 -7.118 -4.092 1.00 1.48 H new ATOM 0 HE1 TYR A 26 -8.653 -6.647 -5.203 1.00 1.95 H new ATOM 0 HE2 TYR A 26 -4.558 -6.125 -6.234 1.00 1.88 H new ATOM 0 HH TYR A 26 -6.224 -5.518 -7.577 1.00 2.49 H new ATOM 366 N GLY A 27 -4.447 -10.178 -0.351 1.00 0.53 N ATOM 367 CA GLY A 27 -3.398 -11.032 0.264 1.00 0.71 C ATOM 368 C GLY A 27 -2.460 -10.194 1.131 1.00 0.62 C ATOM 369 O GLY A 27 -1.522 -10.712 1.704 1.00 0.75 O ATOM 0 H GLY A 27 -4.823 -9.447 0.253 1.00 0.53 H new ATOM 0 HA2 GLY A 27 -3.864 -11.809 0.870 1.00 0.71 H new ATOM 0 HA3 GLY A 27 -2.827 -11.535 -0.517 1.00 0.71 H new ATOM 373 N TYR A 28 -2.721 -8.912 1.218 1.00 0.46 N ATOM 374 CA TYR A 28 -1.892 -8.079 2.094 1.00 0.40 C ATOM 375 C TYR A 28 -2.054 -8.462 3.537 1.00 0.42 C ATOM 376 O TYR A 28 -2.893 -9.256 3.915 1.00 0.49 O ATOM 377 CB TYR A 28 -2.299 -6.624 1.970 1.00 0.37 C ATOM 378 CG TYR A 28 -2.106 -6.073 0.535 1.00 0.33 C ATOM 379 CD1 TYR A 28 -0.875 -6.127 -0.103 1.00 0.32 C ATOM 380 CD2 TYR A 28 -3.137 -5.388 -0.084 1.00 0.33 C ATOM 381 CE1 TYR A 28 -0.681 -5.500 -1.306 1.00 0.32 C ATOM 382 CE2 TYR A 28 -2.937 -4.763 -1.292 1.00 0.33 C ATOM 383 CZ TYR A 28 -1.707 -4.816 -1.915 1.00 0.32 C ATOM 384 OH TYR A 28 -1.511 -4.199 -3.132 1.00 0.35 O ATOM 0 H TYR A 28 -3.467 -8.426 0.720 1.00 0.46 H new ATOM 0 HA TYR A 28 -0.858 -8.229 1.785 1.00 0.40 H new ATOM 0 HB2 TYR A 28 -3.345 -6.517 2.259 1.00 0.37 H new ATOM 0 HB3 TYR A 28 -1.713 -6.026 2.667 1.00 0.37 H new ATOM 0 HD1 TYR A 28 -0.060 -6.669 0.354 1.00 0.32 H new ATOM 0 HD2 TYR A 28 -4.108 -5.344 0.387 1.00 0.33 H new ATOM 0 HE1 TYR A 28 0.288 -5.543 -1.781 1.00 0.32 H new ATOM 0 HE2 TYR A 28 -3.750 -4.226 -1.758 1.00 0.33 H new ATOM 0 HH TYR A 28 -2.126 -4.578 -3.794 1.00 0.35 H new ATOM 394 N THR A 29 -1.224 -7.866 4.292 1.00 0.39 N ATOM 395 CA THR A 29 -1.386 -7.836 5.752 1.00 0.42 C ATOM 396 C THR A 29 -0.553 -6.688 6.272 1.00 0.39 C ATOM 397 O THR A 29 -0.926 -5.980 7.187 1.00 0.42 O ATOM 398 CB THR A 29 -0.851 -9.147 6.338 1.00 0.46 C ATOM 399 OG1 THR A 29 0.252 -9.487 5.510 1.00 0.46 O ATOM 400 CG2 THR A 29 -1.838 -10.307 6.163 1.00 0.51 C ATOM 0 H THR A 29 -0.399 -7.373 3.951 1.00 0.39 H new ATOM 0 HA THR A 29 -2.433 -7.716 6.029 1.00 0.42 H new ATOM 0 HB THR A 29 -0.638 -9.009 7.398 1.00 0.46 H new ATOM 0 HG1 THR A 29 0.653 -10.323 5.826 1.00 0.46 H new ATOM 0 HG21 THR A 29 -1.414 -11.214 6.594 1.00 0.51 H new ATOM 0 HG22 THR A 29 -2.774 -10.068 6.669 1.00 0.51 H new ATOM 0 HG23 THR A 29 -2.029 -10.465 5.102 1.00 0.51 H new ATOM 408 N SER A 30 0.572 -6.546 5.653 1.00 0.35 N ATOM 409 CA SER A 30 1.496 -5.424 6.010 1.00 0.34 C ATOM 410 C SER A 30 1.252 -4.249 5.071 1.00 0.31 C ATOM 411 O SER A 30 1.264 -4.418 3.890 1.00 0.34 O ATOM 412 CB SER A 30 2.941 -5.903 5.867 1.00 0.38 C ATOM 413 OG SER A 30 2.937 -6.666 4.669 1.00 0.57 O ATOM 0 H SER A 30 0.904 -7.158 4.908 1.00 0.35 H new ATOM 0 HA SER A 30 1.314 -5.108 7.037 1.00 0.34 H new ATOM 0 HB2 SER A 30 3.634 -5.064 5.803 1.00 0.38 H new ATOM 0 HB3 SER A 30 3.248 -6.505 6.722 1.00 0.38 H new ATOM 0 HG SER A 30 3.837 -7.014 4.500 1.00 0.57 H new ATOM 419 N ASN A 31 1.020 -3.091 5.591 1.00 0.32 N ATOM 420 CA ASN A 31 0.871 -1.950 4.697 1.00 0.28 C ATOM 421 C ASN A 31 1.316 -0.652 5.355 1.00 0.30 C ATOM 422 O ASN A 31 1.374 -0.552 6.565 1.00 0.36 O ATOM 423 CB ASN A 31 -0.579 -1.881 4.337 1.00 0.27 C ATOM 424 CG ASN A 31 -1.417 -2.652 5.370 1.00 0.34 C ATOM 425 OD1 ASN A 31 -1.104 -2.693 6.547 1.00 1.11 O ATOM 426 ND2 ASN A 31 -2.493 -3.277 4.966 1.00 1.12 N ATOM 0 H ASN A 31 0.929 -2.894 6.588 1.00 0.32 H new ATOM 0 HA ASN A 31 1.500 -2.077 3.816 1.00 0.28 H new ATOM 0 HB2 ASN A 31 -0.903 -0.841 4.298 1.00 0.27 H new ATOM 0 HB3 ASN A 31 -0.735 -2.301 3.344 1.00 0.27 H new ATOM 0 HD21 ASN A 31 -3.064 -3.794 5.635 1.00 1.12 H new ATOM 0 HD22 ASN A 31 -2.761 -3.247 3.982 1.00 1.12 H new ATOM 433 N CYS A 32 1.628 0.322 4.527 1.00 0.28 N ATOM 434 CA CYS A 32 1.899 1.693 5.070 1.00 0.30 C ATOM 435 C CYS A 32 1.024 2.727 4.415 1.00 0.23 C ATOM 436 O CYS A 32 0.701 2.649 3.245 1.00 0.27 O ATOM 437 CB CYS A 32 3.351 2.100 4.846 1.00 0.38 C ATOM 438 SG CYS A 32 3.938 2.315 3.136 1.00 0.82 S ATOM 0 H CYS A 32 1.706 0.228 3.514 1.00 0.28 H new ATOM 0 HA CYS A 32 1.684 1.648 6.138 1.00 0.30 H new ATOM 0 HB2 CYS A 32 3.518 3.039 5.374 1.00 0.38 H new ATOM 0 HB3 CYS A 32 3.983 1.350 5.322 1.00 0.38 H new ATOM 443 N TYR A 33 0.711 3.697 5.184 1.00 0.26 N ATOM 444 CA TYR A 33 -0.571 4.436 4.971 1.00 0.27 C ATOM 445 C TYR A 33 -0.299 5.934 4.863 1.00 0.32 C ATOM 446 O TYR A 33 0.352 6.508 5.713 1.00 0.40 O ATOM 447 CB TYR A 33 -1.509 4.190 6.160 1.00 0.32 C ATOM 448 CG TYR A 33 -2.168 2.820 6.036 1.00 0.33 C ATOM 449 CD1 TYR A 33 -1.498 1.685 6.434 1.00 0.38 C ATOM 450 CD2 TYR A 33 -3.446 2.701 5.533 1.00 0.38 C ATOM 451 CE1 TYR A 33 -2.094 0.451 6.332 1.00 0.46 C ATOM 452 CE2 TYR A 33 -4.044 1.465 5.430 1.00 0.47 C ATOM 453 CZ TYR A 33 -3.374 0.329 5.832 1.00 0.50 C ATOM 454 OH TYR A 33 -3.974 -0.911 5.739 1.00 0.62 O ATOM 0 H TYR A 33 1.279 4.029 5.964 1.00 0.26 H new ATOM 0 HA TYR A 33 -1.033 4.080 4.050 1.00 0.27 H new ATOM 0 HB2 TYR A 33 -0.949 4.249 7.093 1.00 0.32 H new ATOM 0 HB3 TYR A 33 -2.273 4.967 6.197 1.00 0.32 H new ATOM 0 HD1 TYR A 33 -0.496 1.765 6.829 1.00 0.38 H new ATOM 0 HD2 TYR A 33 -3.982 3.584 5.217 1.00 0.38 H new ATOM 0 HE1 TYR A 33 -1.556 -0.431 6.646 1.00 0.46 H new ATOM 0 HE2 TYR A 33 -5.045 1.385 5.032 1.00 0.47 H new ATOM 0 HH TYR A 33 -3.630 -1.495 6.447 1.00 0.62 H new ATOM 464 N LYS A 34 -0.803 6.536 3.821 1.00 0.37 N ATOM 465 CA LYS A 34 -0.366 7.924 3.494 1.00 0.48 C ATOM 466 C LYS A 34 -1.547 8.736 2.972 1.00 0.42 C ATOM 467 O LYS A 34 -1.598 9.078 1.806 1.00 0.47 O ATOM 468 CB LYS A 34 0.717 7.861 2.411 1.00 0.65 C ATOM 469 CG LYS A 34 2.061 7.502 3.052 1.00 0.89 C ATOM 470 CD LYS A 34 2.804 6.524 2.139 1.00 0.89 C ATOM 471 CE LYS A 34 4.281 6.489 2.536 1.00 1.04 C ATOM 472 NZ LYS A 34 4.860 5.142 2.275 1.00 1.00 N ATOM 0 H LYS A 34 -1.492 6.132 3.187 1.00 0.37 H new ATOM 0 HA LYS A 34 0.025 8.400 4.393 1.00 0.48 H new ATOM 0 HB2 LYS A 34 0.451 7.118 1.659 1.00 0.65 H new ATOM 0 HB3 LYS A 34 0.791 8.821 1.899 1.00 0.65 H new ATOM 0 HG2 LYS A 34 2.657 8.402 3.205 1.00 0.89 H new ATOM 0 HG3 LYS A 34 1.902 7.054 4.033 1.00 0.89 H new ATOM 0 HD2 LYS A 34 2.369 5.528 2.222 1.00 0.89 H new ATOM 0 HD3 LYS A 34 2.702 6.830 1.098 1.00 0.89 H new ATOM 0 HE2 LYS A 34 4.832 7.243 1.975 1.00 1.04 H new ATOM 0 HE3 LYS A 34 4.386 6.738 3.592 1.00 1.04 H new ATOM 0 HZ1 LYS A 34 5.854 5.126 2.582 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 4.323 4.425 2.803 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 4.808 4.933 1.258 1.00 1.00 H new ATOM 486 N TRP A 35 -2.476 9.034 3.840 1.00 0.42 N ATOM 487 CA TRP A 35 -3.728 9.648 3.368 1.00 0.51 C ATOM 488 C TRP A 35 -3.391 10.880 2.491 1.00 0.58 C ATOM 489 O TRP A 35 -2.321 11.439 2.616 1.00 0.61 O ATOM 490 CB TRP A 35 -4.508 10.105 4.597 1.00 0.64 C ATOM 491 CG TRP A 35 -5.930 9.495 4.593 1.00 0.89 C ATOM 492 CD1 TRP A 35 -6.195 8.207 4.393 1.00 1.61 C ATOM 493 CD2 TRP A 35 -7.043 10.173 4.787 1.00 0.83 C ATOM 494 NE1 TRP A 35 -7.534 8.139 4.481 1.00 1.79 N ATOM 495 CE2 TRP A 35 -8.148 9.342 4.729 1.00 1.19 C ATOM 496 CE3 TRP A 35 -7.212 11.519 5.013 1.00 1.22 C ATOM 497 CZ2 TRP A 35 -9.413 9.863 4.902 1.00 1.16 C ATOM 498 CZ3 TRP A 35 -8.477 12.041 5.186 1.00 1.56 C ATOM 499 CH2 TRP A 35 -9.577 11.213 5.130 1.00 1.25 C ATOM 0 H TRP A 35 -2.414 8.877 4.846 1.00 0.42 H new ATOM 0 HA TRP A 35 -4.311 8.938 2.781 1.00 0.51 H new ATOM 0 HB2 TRP A 35 -3.980 9.806 5.502 1.00 0.64 H new ATOM 0 HB3 TRP A 35 -4.572 11.193 4.610 1.00 0.64 H new ATOM 0 HD1 TRP A 35 -5.498 7.404 4.204 1.00 1.61 H new ATOM 0 HE1 TRP A 35 -8.051 7.267 4.373 1.00 1.79 H new ATOM 0 HE3 TRP A 35 -6.351 12.170 5.055 1.00 1.22 H new ATOM 0 HZ2 TRP A 35 -10.275 9.214 4.859 1.00 1.16 H new ATOM 0 HZ3 TRP A 35 -8.605 13.098 5.365 1.00 1.56 H new ATOM 0 HH2 TRP A 35 -10.568 11.621 5.265 1.00 1.25 H new ATOM 510 N PRO A 36 -4.305 11.289 1.614 1.00 0.67 N ATOM 511 CA PRO A 36 -5.553 10.563 1.301 1.00 0.71 C ATOM 512 C PRO A 36 -5.279 9.381 0.342 1.00 0.64 C ATOM 513 O PRO A 36 -6.043 9.122 -0.565 1.00 1.00 O ATOM 514 CB PRO A 36 -6.435 11.612 0.590 1.00 0.86 C ATOM 515 CG PRO A 36 -5.522 12.830 0.259 1.00 0.89 C ATOM 516 CD PRO A 36 -4.157 12.571 0.917 1.00 0.78 C ATOM 0 HA PRO A 36 -6.017 10.145 2.195 1.00 0.71 H new ATOM 0 HB2 PRO A 36 -6.869 11.197 -0.320 1.00 0.86 H new ATOM 0 HB3 PRO A 36 -7.264 11.915 1.229 1.00 0.86 H new ATOM 0 HG2 PRO A 36 -5.413 12.946 -0.819 1.00 0.89 H new ATOM 0 HG3 PRO A 36 -5.961 13.753 0.636 1.00 0.89 H new ATOM 0 HD2 PRO A 36 -3.363 12.525 0.172 1.00 0.78 H new ATOM 0 HD3 PRO A 36 -3.897 13.370 1.612 1.00 0.78 H new ATOM 524 N ASN A 37 -4.186 8.705 0.546 1.00 0.34 N ATOM 525 CA ASN A 37 -3.962 7.448 -0.201 1.00 0.25 C ATOM 526 C ASN A 37 -3.326 6.381 0.700 1.00 0.25 C ATOM 527 O ASN A 37 -3.333 6.485 1.910 1.00 0.39 O ATOM 528 CB ASN A 37 -3.002 7.757 -1.342 1.00 0.29 C ATOM 529 CG ASN A 37 -3.489 8.996 -2.089 1.00 0.34 C ATOM 530 OD1 ASN A 37 -3.956 8.918 -3.210 1.00 0.59 O ATOM 531 ND2 ASN A 37 -3.398 10.162 -1.506 1.00 0.50 N ATOM 0 H ASN A 37 -3.444 8.969 1.194 1.00 0.34 H new ATOM 0 HA ASN A 37 -4.915 7.067 -0.567 1.00 0.25 H new ATOM 0 HB2 ASN A 37 -1.998 7.924 -0.953 1.00 0.29 H new ATOM 0 HB3 ASN A 37 -2.942 6.908 -2.023 1.00 0.29 H new ATOM 0 HD21 ASN A 37 -3.718 11.001 -1.990 1.00 0.50 H new ATOM 0 HD22 ASN A 37 -3.007 10.233 -0.566 1.00 0.50 H new ATOM 538 N ILE A 38 -2.784 5.384 0.068 1.00 0.24 N ATOM 539 CA ILE A 38 -1.965 4.374 0.797 1.00 0.24 C ATOM 540 C ILE A 38 -1.068 3.656 -0.212 1.00 0.25 C ATOM 541 O ILE A 38 -1.442 3.533 -1.355 1.00 0.29 O ATOM 542 CB ILE A 38 -2.911 3.352 1.478 1.00 0.23 C ATOM 543 CG1 ILE A 38 -2.167 2.022 1.668 1.00 0.21 C ATOM 544 CG2 ILE A 38 -4.168 3.104 0.605 1.00 0.24 C ATOM 545 CD1 ILE A 38 -2.886 1.179 2.714 1.00 0.24 C ATOM 0 H ILE A 38 -2.873 5.221 -0.935 1.00 0.24 H new ATOM 0 HA ILE A 38 -1.351 4.857 1.557 1.00 0.24 H new ATOM 0 HB ILE A 38 -3.222 3.754 2.442 1.00 0.23 H new ATOM 0 HG12 ILE A 38 -2.119 1.482 0.722 1.00 0.21 H new ATOM 0 HG13 ILE A 38 -1.140 2.210 1.981 1.00 0.21 H new ATOM 0 HG21 ILE A 38 -4.819 2.384 1.101 1.00 0.24 H new ATOM 0 HG22 ILE A 38 -4.705 4.042 0.465 1.00 0.24 H new ATOM 0 HG23 ILE A 38 -3.865 2.711 -0.366 1.00 0.24 H new ATOM 0 HD11 ILE A 38 -2.357 0.236 2.848 1.00 0.24 H new ATOM 0 HD12 ILE A 38 -2.911 1.718 3.661 1.00 0.24 H new ATOM 0 HD13 ILE A 38 -3.905 0.979 2.383 1.00 0.24 H new ATOM 557 N CYS A 39 0.090 3.171 0.212 1.00 0.26 N ATOM 558 CA CYS A 39 0.644 1.990 -0.517 1.00 0.29 C ATOM 559 C CYS A 39 0.765 0.784 0.403 1.00 0.27 C ATOM 560 O CYS A 39 0.923 0.920 1.600 1.00 0.38 O ATOM 561 CB CYS A 39 2.039 2.270 -1.140 1.00 0.37 C ATOM 562 SG CYS A 39 2.363 3.836 -1.948 1.00 0.41 S ATOM 0 H CYS A 39 0.644 3.526 0.991 1.00 0.26 H new ATOM 0 HA CYS A 39 -0.062 1.783 -1.321 1.00 0.29 H new ATOM 0 HB2 CYS A 39 2.777 2.156 -0.346 1.00 0.37 H new ATOM 0 HB3 CYS A 39 2.232 1.483 -1.869 1.00 0.37 H new ATOM 567 N CYS A 40 0.691 -0.380 -0.189 1.00 0.24 N ATOM 568 CA CYS A 40 0.300 -1.577 0.594 1.00 0.23 C ATOM 569 C CYS A 40 1.345 -2.714 0.445 1.00 0.22 C ATOM 570 O CYS A 40 1.904 -2.917 -0.622 1.00 0.30 O ATOM 571 CB CYS A 40 -1.042 -2.042 0.076 1.00 0.24 C ATOM 572 SG CYS A 40 -2.103 -2.972 1.212 1.00 0.27 S ATOM 0 H CYS A 40 0.884 -0.548 -1.176 1.00 0.24 H new ATOM 0 HA CYS A 40 0.246 -1.322 1.652 1.00 0.23 H new ATOM 0 HB2 CYS A 40 -1.595 -1.164 -0.258 1.00 0.24 H new ATOM 0 HB3 CYS A 40 -0.866 -2.662 -0.803 1.00 0.24 H new ATOM 577 N TYR A 41 1.576 -3.421 1.534 1.00 0.24 N ATOM 578 CA TYR A 41 2.592 -4.530 1.542 1.00 0.24 C ATOM 579 C TYR A 41 1.861 -5.887 1.852 1.00 0.27 C ATOM 580 O TYR A 41 0.722 -5.879 2.275 1.00 0.33 O ATOM 581 CB TYR A 41 3.624 -4.167 2.636 1.00 0.24 C ATOM 582 CG TYR A 41 4.911 -3.637 1.976 1.00 0.28 C ATOM 583 CD1 TYR A 41 4.866 -2.488 1.209 1.00 0.34 C ATOM 584 CD2 TYR A 41 6.131 -4.275 2.149 1.00 0.37 C ATOM 585 CE1 TYR A 41 6.007 -1.986 0.627 1.00 0.43 C ATOM 586 CE2 TYR A 41 7.273 -3.765 1.558 1.00 0.44 C ATOM 587 CZ TYR A 41 7.216 -2.617 0.795 1.00 0.46 C ATOM 588 OH TYR A 41 8.354 -2.107 0.203 1.00 0.58 O ATOM 0 H TYR A 41 1.099 -3.275 2.424 1.00 0.24 H new ATOM 0 HA TYR A 41 3.097 -4.646 0.583 1.00 0.24 H new ATOM 0 HB2 TYR A 41 3.210 -3.413 3.306 1.00 0.24 H new ATOM 0 HB3 TYR A 41 3.849 -5.044 3.243 1.00 0.24 H new ATOM 0 HD1 TYR A 41 3.925 -1.979 1.065 1.00 0.34 H new ATOM 0 HD2 TYR A 41 6.189 -5.173 2.747 1.00 0.37 H new ATOM 0 HE1 TYR A 41 5.952 -1.086 0.032 1.00 0.43 H new ATOM 0 HE2 TYR A 41 8.218 -4.270 1.695 1.00 0.44 H new ATOM 0 HH TYR A 41 8.118 -1.684 -0.649 1.00 0.58 H new ATOM 598 N PRO A 42 2.521 -7.028 1.637 1.00 0.29 N ATOM 599 CA PRO A 42 3.924 -7.113 1.260 1.00 0.41 C ATOM 600 C PRO A 42 4.157 -6.811 -0.195 1.00 0.63 C ATOM 601 O PRO A 42 3.269 -6.862 -1.024 1.00 1.70 O ATOM 602 CB PRO A 42 4.323 -8.559 1.521 1.00 0.40 C ATOM 603 CG PRO A 42 3.016 -9.352 1.808 1.00 0.41 C ATOM 604 CD PRO A 42 1.866 -8.333 1.799 1.00 0.33 C ATOM 0 HA PRO A 42 4.502 -6.383 1.827 1.00 0.41 H new ATOM 0 HB2 PRO A 42 4.845 -8.976 0.659 1.00 0.40 H new ATOM 0 HB3 PRO A 42 5.006 -8.623 2.368 1.00 0.40 H new ATOM 0 HG2 PRO A 42 2.857 -10.121 1.052 1.00 0.41 H new ATOM 0 HG3 PRO A 42 3.075 -9.859 2.771 1.00 0.41 H new ATOM 0 HD2 PRO A 42 1.170 -8.530 0.984 1.00 0.33 H new ATOM 0 HD3 PRO A 42 1.293 -8.375 2.725 1.00 0.33 H new ATOM 612 N HIS A 43 5.362 -6.506 -0.440 1.00 0.57 N ATOM 613 CA HIS A 43 5.904 -6.494 -1.783 1.00 0.49 C ATOM 614 C HIS A 43 7.070 -7.474 -1.889 1.00 0.48 C ATOM 615 O HIS A 43 7.792 -7.566 -0.911 1.00 1.11 O ATOM 616 CB HIS A 43 6.337 -5.063 -2.025 1.00 0.54 C ATOM 617 CG HIS A 43 7.840 -4.955 -2.114 1.00 0.53 C ATOM 618 ND1 HIS A 43 8.515 -4.214 -1.378 1.00 0.62 N ATOM 619 CD2 HIS A 43 8.732 -5.547 -2.966 1.00 0.56 C ATOM 620 CE1 HIS A 43 9.732 -4.259 -1.660 1.00 0.65 C ATOM 621 NE2 HIS A 43 9.985 -5.094 -2.676 1.00 0.63 N ATOM 622 OXT HIS A 43 7.171 -8.080 -2.944 1.00 1.14 O ATOM 0 H HIS A 43 6.035 -6.248 0.281 1.00 0.57 H new ATOM 0 HA HIS A 43 5.179 -6.810 -2.533 1.00 0.49 H new ATOM 0 HB2 HIS A 43 5.888 -4.696 -2.948 1.00 0.54 H new ATOM 0 HB3 HIS A 43 5.971 -4.428 -1.218 1.00 0.54 H new ATOM 0 HD1 HIS A 43 8.122 -3.638 -0.633 1.00 0.62 H new ATOM 0 HD2 HIS A 43 8.484 -6.257 -3.741 1.00 0.56 H new ATOM 0 HE1 HIS A 43 10.491 -3.690 -1.144 1.00 0.65 H new TER 630 HIS A 43 CONECT 42 562 CONECT 72 438 CONECT 312 572 CONECT 438 72 CONECT 562 42 CONECT 572 312 END