USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 285 hydrogens (0 hets) HEADER PANCREATIC HORMONE 10-MAR-92 1BBA TITLE SEQUENCE-SPECIFIC 1H NMR ASSIGNMENTS AND SOLUTION STRUCTURE TITLE 2 OF BOVINE PANCREATIC POLYPEPTIDE COMPND MOL_ID: 1; COMPND 2 MOLECULE: BOVINE PANCREATIC POLYPEPTIDE; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; SOURCE 3 ORGANISM_COMMON: CATTLE; SOURCE 4 ORGANISM_TAXID: 9913 KEYWDS PANCREATIC HORMONE EXPDTA SOLUTION NMR AUTHOR X.LI,M.J.SUTCLIFFE,T.W.SCHWARTZ,C.M.DOBSON REVDAT 3 24-FEB-09 1BBA 1 VERSN REVDAT 2 01-APR-03 1BBA 1 JRNL REVDAT 1 31-OCT-93 1BBA 0 JRNL AUTH X.A.LI,M.J.SUTCLIFFE,T.W.SCHWARTZ,C.M.DOBSON JRNL TITL SEQUENCE-SPECIFIC 1H NMR ASSIGNMENTS AND SOLUTION JRNL TITL 2 STRUCTURE OF BOVINE PANCREATIC POLYPEPTIDE. JRNL REF BIOCHEMISTRY V. 31 1245 1992 JRNL REFN ISSN 0006-2960 JRNL PMID 1734969 JRNL DOI 10.1021/BI00119A038 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NULL REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1BBA 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 ALA A 1 CA ALA A 1 C 0.160 REMARK 500 PRO A 2 CA PRO A 2 CB -0.175 REMARK 500 LEU A 3 CA LEU A 3 CB -0.337 REMARK 500 GLU A 4 N GLU A 4 CA -0.267 REMARK 500 GLU A 4 CB GLU A 4 CG 0.154 REMARK 500 GLU A 4 CG GLU A 4 CD 0.110 REMARK 500 GLU A 4 CA GLU A 4 C -0.164 REMARK 500 PRO A 5 N PRO A 5 CA -0.143 REMARK 500 PRO A 5 CA PRO A 5 CB -0.171 REMARK 500 GLU A 6 CA GLU A 6 CB -0.217 REMARK 500 GLU A 6 CA GLU A 6 C -0.156 REMARK 500 TYR A 7 CA TYR A 7 CB -0.242 REMARK 500 GLY A 9 CA GLY A 9 C -0.096 REMARK 500 ASP A 10 CA ASP A 10 C -0.164 REMARK 500 ASN A 11 CA ASN A 11 C -0.167 REMARK 500 ALA A 12 CA ALA A 12 CB -0.220 REMARK 500 GLU A 15 CA GLU A 15 CB -0.166 REMARK 500 GLN A 16 CA GLN A 16 CB -0.153 REMARK 500 GLN A 16 CB GLN A 16 CG -0.219 REMARK 500 MET A 17 CA MET A 17 CB -0.267 REMARK 500 ARG A 25 CA ARG A 25 CB -0.258 REMARK 500 ARG A 25 CG ARG A 25 CD -0.213 REMARK 500 ARG A 25 NE ARG A 25 CZ -0.095 REMARK 500 ARG A 26 CA ARG A 26 CB -0.206 REMARK 500 TYR A 27 CD1 TYR A 27 CE1 -0.092 REMARK 500 ARG A 33 CA ARG A 33 CB -0.228 REMARK 500 ARG A 33 CB ARG A 33 CG -0.289 REMARK 500 ARG A 33 CG ARG A 33 CD -0.160 REMARK 500 ARG A 33 NE ARG A 33 CZ -0.117 REMARK 500 ARG A 33 CZ ARG A 33 NH1 -0.098 REMARK 500 ARG A 33 CA ARG A 33 C -0.170 REMARK 500 PRO A 34 N PRO A 34 CA -0.264 REMARK 500 PRO A 34 CA PRO A 34 CB -0.274 REMARK 500 PRO A 34 CG PRO A 34 CD -0.224 REMARK 500 ARG A 35 N ARG A 35 CA -0.304 REMARK 500 ARG A 35 NE ARG A 35 CZ -0.111 REMARK 500 ARG A 35 CZ ARG A 35 NH1 -0.108 REMARK 500 PRO A 34 C ARG A 35 N -0.138 REMARK 500 TYR A 36 CA TYR A 36 CB -0.139 REMARK 500 TYR A 36 CB TYR A 36 CG 0.097 REMARK 500 TYR A 36 CG TYR A 36 CD2 0.120 REMARK 500 TYR A 36 CG TYR A 36 CD1 0.228 REMARK 500 TYR A 36 CE1 TYR A 36 CZ 0.273 REMARK 500 TYR A 36 CZ TYR A 36 OH 0.167 REMARK 500 TYR A 36 CZ TYR A 36 CE2 0.161 REMARK 500 TYR A 36 CE2 TYR A 36 CD2 0.142 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 ALA A 1 N - CA - C ANGL. DEV. = -20.1 DEGREES REMARK 500 PRO A 2 N - CA - C ANGL. DEV. = -36.6 DEGREES REMARK 500 PRO A 2 CA - C - O ANGL. DEV. = 16.3 DEGREES REMARK 500 LEU A 3 CB - CA - C ANGL. DEV. = -25.8 DEGREES REMARK 500 LEU A 3 N - CA - CB ANGL. DEV. = 12.1 DEGREES REMARK 500 LEU A 3 CD1 - CG - CD2 ANGL. DEV. = -33.8 DEGREES REMARK 500 LEU A 3 CB - CG - CD1 ANGL. DEV. = -13.3 DEGREES REMARK 500 LEU A 3 CB - CG - CD2 ANGL. DEV. = 26.6 DEGREES REMARK 500 LEU A 3 N - CA - C ANGL. DEV. = -35.0 DEGREES REMARK 500 LEU A 3 CA - C - O ANGL. DEV. = 13.7 DEGREES REMARK 500 PRO A 2 CA - C - N ANGL. DEV. = -29.0 DEGREES REMARK 500 PRO A 2 O - C - N ANGL. DEV. = 12.3 DEGREES REMARK 500 LEU A 3 C - N - CA ANGL. DEV. = -16.1 DEGREES REMARK 500 GLU A 4 N - CA - CB ANGL. DEV. = -11.2 DEGREES REMARK 500 GLU A 4 CB - CG - CD ANGL. DEV. = -30.2 DEGREES REMARK 500 GLU A 4 OE1 - CD - OE2 ANGL. DEV. = -37.2 DEGREES REMARK 500 GLU A 4 CG - CD - OE1 ANGL. DEV. = 54.7 DEGREES REMARK 500 GLU A 4 CG - CD - OE2 ANGL. DEV. = -24.2 DEGREES REMARK 500 GLU A 4 CA - C - O ANGL. DEV. = 14.6 DEGREES REMARK 500 LEU A 3 CA - C - N ANGL. DEV. = -30.7 DEGREES REMARK 500 LEU A 3 O - C - N ANGL. DEV. = 15.5 DEGREES REMARK 500 GLU A 4 C - N - CA ANGL. DEV. = 16.2 DEGREES REMARK 500 GLU A 4 CA - C - N ANGL. DEV. = -20.1 DEGREES REMARK 500 GLU A 6 OE1 - CD - OE2 ANGL. DEV. = 9.9 DEGREES REMARK 500 PRO A 5 CA - C - N ANGL. DEV. = -19.7 DEGREES REMARK 500 TYR A 7 CG - CD2 - CE2 ANGL. DEV. = -5.0 DEGREES REMARK 500 ASP A 10 OD1 - CG - OD2 ANGL. DEV. = 20.8 DEGREES REMARK 500 ASP A 10 CB - CG - OD1 ANGL. DEV. = -9.1 DEGREES REMARK 500 ASP A 10 CB - CG - OD2 ANGL. DEV. = -11.5 DEGREES REMARK 500 ASN A 11 N - CA - CB ANGL. DEV. = 11.1 DEGREES REMARK 500 ALA A 12 N - CA - CB ANGL. DEV. = -9.7 DEGREES REMARK 500 ASN A 11 CA - C - N ANGL. DEV. = -20.1 DEGREES REMARK 500 ASN A 11 O - C - N ANGL. DEV. = 10.7 DEGREES REMARK 500 GLN A 16 CB - CA - C ANGL. DEV. = -14.8 DEGREES REMARK 500 GLN A 16 CB - CG - CD ANGL. DEV. = 24.6 DEGREES REMARK 500 MET A 17 CA - CB - CG ANGL. DEV. = 15.9 DEGREES REMARK 500 MET A 17 CB - CG - SD ANGL. DEV. = -25.6 DEGREES REMARK 500 GLN A 19 CB - CG - CD ANGL. DEV. = 22.1 DEGREES REMARK 500 TYR A 20 CA - CB - CG ANGL. DEV. = -13.0 DEGREES REMARK 500 TYR A 20 CB - CG - CD1 ANGL. DEV. = -5.5 DEGREES REMARK 500 TYR A 20 CG - CD1 - CE1 ANGL. DEV. = -4.8 DEGREES REMARK 500 ARG A 25 CG - CD - NE ANGL. DEV. = -13.7 DEGREES REMARK 500 ARG A 25 CD - NE - CZ ANGL. DEV. = -15.2 DEGREES REMARK 500 ARG A 25 NH1 - CZ - NH2 ANGL. DEV. = -31.4 DEGREES REMARK 500 ARG A 25 NE - CZ - NH1 ANGL. DEV. = -45.0 DEGREES REMARK 500 ARG A 25 NE - CZ - NH2 ANGL. DEV. = 42.9 DEGREES REMARK 500 ARG A 26 CB - CG - CD ANGL. DEV. = -15.9 DEGREES REMARK 500 ARG A 26 CG - CD - NE ANGL. DEV. = -18.5 DEGREES REMARK 500 ARG A 26 CD - NE - CZ ANGL. DEV. = -15.9 DEGREES REMARK 500 ARG A 26 NH1 - CZ - NH2 ANGL. DEV. = -33.9 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 93 ANGLE DEVIATIONS. 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 4 166.95 -4.23 REMARK 500 PRO A 5 -174.91 -68.99 REMARK 500 PRO A 8 -82.88 -46.49 REMARK 500 ASP A 10 -56.44 -170.07 REMARK 500 ASN A 11 87.62 178.14 REMARK 500 ALA A 12 -75.14 -56.01 REMARK 500 PRO A 14 44.63 -70.41 REMARK 500 GLU A 15 -26.44 -170.34 REMARK 500 ARG A 33 107.21 152.77 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 PRO A 2 140.98 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 25 0.23 SIDE_CHAIN REMARK 500 ARG A 26 0.19 SIDE_CHAIN REMARK 500 ARG A 35 0.27 SIDE_CHAIN REMARK 500 TYR A 36 0.09 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 1BBA A 1 36 UNP P01302 PAHO_BOVIN 30 65 SEQRES 1 A 36 ALA PRO LEU GLU PRO GLU TYR PRO GLY ASP ASN ALA THR SEQRES 2 A 36 PRO GLU GLN MET ALA GLN TYR ALA ALA GLU LEU ARG ARG SEQRES 3 A 36 TYR ILE ASN MET LEU THR ARG PRO ARG TYR HELIX 1 H1 GLU A 15 THR A 32 1 18 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 13 THR OG1 : rot 170:sc= -0.237 USER MOD Set 1.2: A 16 GLN : amide:sc= -0.124 X(o=-0.36,f=-0.51) USER MOD Single : A 1 ALA N :NH3+ 144:sc= -8.53! (180deg=-14.1!) USER MOD Single : A 7 TYR OH : rot 150:sc= -0.0978 USER MOD Single : A 11 ASN : amide:sc= -3.6! C(o=-3.6!,f=-5.4!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.108 USER MOD Single : A 29 ASN : amide:sc= -0.125 K(o=-0.12,f=-1.2!) USER MOD Single : A 30 MET CE :methyl -173:sc= -0.0284 (180deg=-0.208) USER MOD Single : A 32 THR OG1 : rot -58:sc= 0.619 USER MOD Single : A 36 TYR OH : rot 100:sc= 0.555 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.622 -1.117 9.138 1.00 0.00 N ATOM 2 CA ALA A 1 6.802 -0.894 10.250 1.00 0.00 C ATOM 3 C ALA A 1 6.246 0.551 9.585 1.00 0.00 C ATOM 4 O ALA A 1 5.922 1.603 10.130 1.00 0.00 O ATOM 5 CB ALA A 1 7.638 -0.619 11.503 1.00 0.00 C ATOM 0 H1 ALA A 1 8.508 -1.566 9.445 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.132 -1.741 8.465 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.835 -0.210 8.676 1.00 0.00 H new ATOM 0 HA ALA A 1 6.100 -1.662 10.575 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.976 -0.449 12.352 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.279 -1.477 11.708 1.00 0.00 H new ATOM 0 HB3 ALA A 1 8.255 0.265 11.342 1.00 0.00 H new ATOM 13 N PRO A 2 6.075 0.403 8.239 1.00 0.00 N ATOM 14 CA PRO A 2 4.959 1.035 7.727 1.00 0.00 C ATOM 15 C PRO A 2 4.432 -0.322 8.248 1.00 0.00 C ATOM 16 O PRO A 2 4.827 -1.504 8.253 1.00 0.00 O ATOM 17 CB PRO A 2 5.059 1.089 6.376 1.00 0.00 C ATOM 18 CG PRO A 2 5.624 -0.119 6.130 1.00 0.00 C ATOM 19 CD PRO A 2 6.760 -0.309 7.047 1.00 0.00 C ATOM 0 HA PRO A 2 4.548 2.020 7.947 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.089 1.201 5.891 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.682 1.917 6.038 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.891 -0.913 6.268 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.962 -0.174 5.095 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.001 -1.355 7.238 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.679 0.174 6.715 1.00 0.00 H new ATOM 27 N LEU A 3 3.516 0.279 8.771 1.00 0.00 N ATOM 28 CA LEU A 3 2.757 -0.663 9.367 1.00 0.00 C ATOM 29 C LEU A 3 1.804 0.134 8.617 1.00 0.00 C ATOM 30 O LEU A 3 1.313 1.271 8.776 1.00 0.00 O ATOM 31 CB LEU A 3 2.048 -0.422 10.300 1.00 0.00 C ATOM 32 CG LEU A 3 2.658 0.344 11.470 1.00 0.00 C ATOM 33 CD1 LEU A 3 2.582 -0.733 12.471 1.00 0.00 C ATOM 34 CD2 LEU A 3 4.187 0.442 12.277 1.00 0.00 C ATOM 0 H LEU A 3 3.280 1.271 8.811 1.00 0.00 H new ATOM 0 HA LEU A 3 3.221 -1.642 9.488 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.193 0.147 9.935 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.662 -1.367 10.682 1.00 0.00 H new ATOM 0 HG LEU A 3 2.299 1.324 11.155 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.985 -0.377 13.419 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.542 -1.030 12.607 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.163 -1.590 12.129 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.123 1.164 13.091 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.449 -0.536 12.680 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.952 0.760 11.569 1.00 0.00 H new ATOM 46 N GLU A 4 1.949 -0.706 7.688 1.00 0.00 N ATOM 47 CA GLU A 4 1.446 -0.957 6.637 1.00 0.00 C ATOM 48 C GLU A 4 0.401 -0.090 6.542 1.00 0.00 C ATOM 49 O GLU A 4 -0.246 0.581 7.351 1.00 0.00 O ATOM 50 CB GLU A 4 1.211 -2.391 6.822 1.00 0.00 C ATOM 51 CG GLU A 4 2.393 -3.553 6.612 1.00 0.00 C ATOM 52 CD GLU A 4 1.943 -4.034 8.097 1.00 0.00 C ATOM 53 OE1 GLU A 4 1.563 -4.253 9.234 1.00 0.00 O ATOM 54 OE2 GLU A 4 3.011 -3.834 8.578 1.00 0.00 O ATOM 0 H GLU A 4 2.696 -1.388 7.824 1.00 0.00 H new ATOM 0 HA GLU A 4 1.960 -0.824 5.685 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.838 -2.512 7.839 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.395 -2.658 6.150 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.229 -4.266 5.804 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.415 -3.188 6.513 1.00 0.00 H new ATOM 61 N PRO A 5 0.167 -0.266 5.341 1.00 0.00 N ATOM 62 CA PRO A 5 -0.906 0.417 4.970 1.00 0.00 C ATOM 63 C PRO A 5 -1.970 -0.353 5.710 1.00 0.00 C ATOM 64 O PRO A 5 -1.896 -1.269 6.528 1.00 0.00 O ATOM 65 CB PRO A 5 -0.839 0.274 3.619 1.00 0.00 C ATOM 66 CG PRO A 5 0.473 -0.282 3.239 1.00 0.00 C ATOM 67 CD PRO A 5 0.831 -1.071 4.253 1.00 0.00 C ATOM 0 HA PRO A 5 -1.050 1.477 5.178 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.637 -0.384 3.274 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.989 1.239 3.134 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.406 -0.845 2.308 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.204 0.510 3.081 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.442 -2.086 4.168 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.911 -1.153 4.375 1.00 0.00 H new ATOM 75 N GLU A 6 -2.947 0.244 5.254 1.00 0.00 N ATOM 76 CA GLU A 6 -4.225 -0.108 5.689 1.00 0.00 C ATOM 77 C GLU A 6 -5.060 -0.192 4.608 1.00 0.00 C ATOM 78 O GLU A 6 -5.063 0.675 3.761 1.00 0.00 O ATOM 79 CB GLU A 6 -4.618 0.914 6.423 1.00 0.00 C ATOM 80 CG GLU A 6 -4.647 0.846 7.856 1.00 0.00 C ATOM 81 CD GLU A 6 -5.815 1.266 8.606 1.00 0.00 C ATOM 82 OE1 GLU A 6 -6.928 0.823 8.292 1.00 0.00 O ATOM 83 OE2 GLU A 6 -5.441 2.041 9.457 1.00 0.00 O ATOM 0 H GLU A 6 -2.908 0.996 4.566 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.233 -1.057 6.224 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.978 1.756 6.160 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.627 1.166 6.098 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.450 -0.191 8.129 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.806 1.437 8.219 1.00 0.00 H new ATOM 90 N TYR A 7 -5.773 -1.221 4.765 1.00 0.00 N ATOM 91 CA TYR A 7 -6.696 -1.494 3.750 1.00 0.00 C ATOM 92 C TYR A 7 -7.938 -1.739 4.456 1.00 0.00 C ATOM 93 O TYR A 7 -7.949 -2.505 5.404 1.00 0.00 O ATOM 94 CB TYR A 7 -6.197 -2.558 3.211 1.00 0.00 C ATOM 95 CG TYR A 7 -7.029 -3.084 2.069 1.00 0.00 C ATOM 96 CD1 TYR A 7 -6.911 -2.551 0.778 1.00 0.00 C ATOM 97 CD2 TYR A 7 -7.809 -4.181 2.282 1.00 0.00 C ATOM 98 CE1 TYR A 7 -7.556 -3.157 -0.316 1.00 0.00 C ATOM 99 CE2 TYR A 7 -8.454 -4.690 1.184 1.00 0.00 C ATOM 100 CZ TYR A 7 -8.324 -4.196 -0.070 1.00 0.00 C ATOM 101 OH TYR A 7 -8.941 -4.757 -1.163 1.00 0.00 O ATOM 0 H TYR A 7 -5.744 -1.869 5.552 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.876 -0.733 2.990 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.192 -2.339 2.851 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -6.101 -3.333 3.971 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.317 -1.663 0.621 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -7.913 -4.625 3.261 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.425 -2.783 -1.321 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -9.107 -5.538 1.329 1.00 0.00 H new ATOM 0 HH TYR A 7 -9.071 -5.716 -1.009 1.00 0.00 H new ATOM 111 N PRO A 8 -8.960 -1.097 4.030 1.00 0.00 N ATOM 112 CA PRO A 8 -10.257 -1.473 4.520 1.00 0.00 C ATOM 113 C PRO A 8 -10.440 -2.931 4.486 1.00 0.00 C ATOM 114 O PRO A 8 -10.251 -3.654 5.443 1.00 0.00 O ATOM 115 CB PRO A 8 -11.214 -0.707 3.659 1.00 0.00 C ATOM 116 CG PRO A 8 -10.450 0.486 3.312 1.00 0.00 C ATOM 117 CD PRO A 8 -9.021 0.043 3.095 1.00 0.00 C ATOM 0 HA PRO A 8 -10.413 -1.228 5.571 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -11.505 -1.273 2.774 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -12.131 -0.459 4.194 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.851 0.953 2.412 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.508 1.227 4.109 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.829 -0.253 2.064 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.301 0.823 3.342 1.00 0.00 H new ATOM 125 N GLY A 9 -10.796 -3.335 3.339 1.00 0.00 N ATOM 126 CA GLY A 9 -11.019 -4.749 3.306 1.00 0.00 C ATOM 127 C GLY A 9 -11.403 -5.033 1.971 1.00 0.00 C ATOM 128 O GLY A 9 -11.353 -6.196 1.631 1.00 0.00 O ATOM 0 H GLY A 9 -10.933 -2.794 2.485 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.118 -5.296 3.582 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.798 -5.042 4.011 1.00 0.00 H new ATOM 132 N ASP A 10 -11.787 -4.029 1.230 1.00 0.00 N ATOM 133 CA ASP A 10 -12.147 -4.490 -0.084 1.00 0.00 C ATOM 134 C ASP A 10 -12.375 -3.563 -1.054 1.00 0.00 C ATOM 135 O ASP A 10 -11.810 -3.447 -2.125 1.00 0.00 O ATOM 136 CB ASP A 10 -13.459 -5.251 0.049 1.00 0.00 C ATOM 137 CG ASP A 10 -13.320 -6.619 -0.232 1.00 0.00 C ATOM 138 OD1 ASP A 10 -12.898 -6.758 -1.408 1.00 0.00 O ATOM 139 OD2 ASP A 10 -13.660 -7.235 0.799 1.00 0.00 O ATOM 0 H ASP A 10 -11.855 -3.037 1.457 1.00 0.00 H new ATOM 0 HA ASP A 10 -11.272 -5.054 -0.408 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.845 -5.129 1.061 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.196 -4.818 -0.627 1.00 0.00 H new ATOM 144 N ASN A 11 -13.267 -2.831 -0.593 1.00 0.00 N ATOM 145 CA ASN A 11 -13.652 -1.839 -1.549 1.00 0.00 C ATOM 146 C ASN A 11 -14.650 -1.130 -0.962 1.00 0.00 C ATOM 147 O ASN A 11 -15.856 -1.327 -0.978 1.00 0.00 O ATOM 148 CB ASN A 11 -14.268 -2.201 -2.828 1.00 0.00 C ATOM 149 CG ASN A 11 -15.006 -3.498 -2.661 1.00 0.00 C ATOM 150 OD1 ASN A 11 -14.373 -4.526 -2.726 1.00 0.00 O ATOM 151 ND2 ASN A 11 -16.287 -3.543 -2.438 1.00 0.00 N ATOM 0 H ASN A 11 -13.721 -2.855 0.320 1.00 0.00 H new ATOM 0 HA ASN A 11 -12.692 -1.386 -1.796 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -14.952 -1.417 -3.153 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.505 -2.298 -3.600 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -16.753 -4.443 -2.319 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -16.826 -2.679 -2.382 1.00 0.00 H new ATOM 158 N ALA A 12 -13.937 -0.311 -0.388 1.00 0.00 N ATOM 159 CA ALA A 12 -14.622 0.672 0.348 1.00 0.00 C ATOM 160 C ALA A 12 -15.542 1.296 -0.691 1.00 0.00 C ATOM 161 O ALA A 12 -16.720 1.022 -0.696 1.00 0.00 O ATOM 162 CB ALA A 12 -13.630 1.437 0.697 1.00 0.00 C ATOM 0 H ALA A 12 -12.918 -0.271 -0.390 1.00 0.00 H new ATOM 0 HA ALA A 12 -15.220 0.395 1.216 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -14.005 2.271 1.291 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.917 0.862 1.288 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -13.135 1.821 -0.195 1.00 0.00 H new ATOM 168 N THR A 13 -15.020 2.091 -1.553 1.00 0.00 N ATOM 169 CA THR A 13 -15.870 2.707 -2.569 1.00 0.00 C ATOM 170 C THR A 13 -14.946 2.509 -3.775 1.00 0.00 C ATOM 171 O THR A 13 -13.856 1.986 -3.613 1.00 0.00 O ATOM 172 CB THR A 13 -16.068 4.093 -1.968 1.00 0.00 C ATOM 173 OG1 THR A 13 -14.740 4.583 -1.795 1.00 0.00 O ATOM 174 CG2 THR A 13 -16.747 4.043 -0.546 1.00 0.00 C ATOM 0 H THR A 13 -14.032 2.342 -1.597 1.00 0.00 H new ATOM 0 HA THR A 13 -16.866 2.368 -2.855 1.00 0.00 H new ATOM 0 HB THR A 13 -16.709 4.701 -2.607 1.00 0.00 H new ATOM 0 HG1 THR A 13 -14.770 5.534 -1.562 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.865 5.057 -0.163 1.00 0.00 H new ATOM 0 HG22 THR A 13 -17.725 3.570 -0.626 1.00 0.00 H new ATOM 0 HG23 THR A 13 -16.121 3.468 0.136 1.00 0.00 H new ATOM 182 N PRO A 14 -15.403 2.912 -4.937 1.00 0.00 N ATOM 183 CA PRO A 14 -14.691 2.696 -6.237 1.00 0.00 C ATOM 184 C PRO A 14 -13.448 3.492 -6.442 1.00 0.00 C ATOM 185 O PRO A 14 -13.184 4.045 -7.494 1.00 0.00 O ATOM 186 CB PRO A 14 -15.691 3.047 -7.267 1.00 0.00 C ATOM 187 CG PRO A 14 -16.858 3.691 -6.585 1.00 0.00 C ATOM 188 CD PRO A 14 -16.698 3.628 -5.137 1.00 0.00 C ATOM 0 HA PRO A 14 -14.334 1.667 -6.275 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -15.258 3.726 -8.002 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.010 2.155 -7.806 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -16.945 4.730 -6.903 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -17.781 3.190 -6.878 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.673 4.625 -4.696 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -17.524 3.093 -4.669 1.00 0.00 H new ATOM 196 N GLU A 15 -12.682 3.514 -5.425 1.00 0.00 N ATOM 197 CA GLU A 15 -11.456 4.300 -5.544 1.00 0.00 C ATOM 198 C GLU A 15 -10.567 4.109 -4.482 1.00 0.00 C ATOM 199 O GLU A 15 -9.381 4.322 -4.538 1.00 0.00 O ATOM 200 CB GLU A 15 -11.807 5.623 -5.517 1.00 0.00 C ATOM 201 CG GLU A 15 -12.891 5.834 -4.348 1.00 0.00 C ATOM 202 CD GLU A 15 -13.578 7.095 -4.774 1.00 0.00 C ATOM 203 OE1 GLU A 15 -12.903 7.996 -5.253 1.00 0.00 O ATOM 204 OE2 GLU A 15 -14.778 7.063 -4.587 1.00 0.00 O ATOM 0 H GLU A 15 -12.839 3.038 -4.536 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.964 3.988 -6.465 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -10.930 6.245 -5.338 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.222 5.926 -6.479 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -13.585 4.996 -4.280 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -12.420 5.938 -3.370 1.00 0.00 H new ATOM 211 N GLN A 16 -11.204 3.761 -3.448 1.00 0.00 N ATOM 212 CA GLN A 16 -10.361 3.566 -2.333 1.00 0.00 C ATOM 213 C GLN A 16 -9.240 2.723 -2.507 1.00 0.00 C ATOM 214 O GLN A 16 -8.181 2.890 -1.962 1.00 0.00 O ATOM 215 CB GLN A 16 -10.962 2.791 -1.359 1.00 0.00 C ATOM 216 CG GLN A 16 -11.915 3.243 -0.596 1.00 0.00 C ATOM 217 CD GLN A 16 -12.013 4.157 0.567 1.00 0.00 C ATOM 218 OE1 GLN A 16 -11.203 4.239 1.363 1.00 0.00 O ATOM 219 NE2 GLN A 16 -12.984 4.971 0.773 1.00 0.00 N ATOM 0 H GLN A 16 -12.207 3.613 -3.337 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.117 4.607 -2.120 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -11.357 1.909 -1.862 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -10.166 2.451 -0.696 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -12.607 3.687 -1.311 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -12.382 2.330 -0.226 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -13.774 4.995 0.129 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -12.965 5.593 1.581 1.00 0.00 H new ATOM 228 N MET A 17 -9.656 1.788 -3.255 1.00 0.00 N ATOM 229 CA MET A 17 -8.661 0.837 -3.571 1.00 0.00 C ATOM 230 C MET A 17 -7.460 1.568 -4.188 1.00 0.00 C ATOM 231 O MET A 17 -6.342 1.256 -3.909 1.00 0.00 O ATOM 232 CB MET A 17 -8.971 0.074 -4.535 1.00 0.00 C ATOM 233 CG MET A 17 -10.110 -0.628 -4.737 1.00 0.00 C ATOM 234 SD MET A 17 -9.809 -0.412 -6.513 1.00 0.00 S ATOM 235 CE MET A 17 -10.105 -2.057 -6.943 1.00 0.00 C ATOM 0 H MET A 17 -10.592 1.655 -3.637 1.00 0.00 H new ATOM 0 HA MET A 17 -8.496 0.294 -2.641 1.00 0.00 H new ATOM 0 HB2 MET A 17 -8.864 0.693 -5.426 1.00 0.00 H new ATOM 0 HB3 MET A 17 -8.176 -0.671 -4.567 1.00 0.00 H new ATOM 0 HG2 MET A 17 -10.098 -1.658 -4.379 1.00 0.00 H new ATOM 0 HG3 MET A 17 -11.021 -0.168 -4.354 1.00 0.00 H new ATOM 0 HE1 MET A 17 -9.978 -2.180 -8.019 1.00 0.00 H new ATOM 0 HE2 MET A 17 -9.401 -2.703 -6.418 1.00 0.00 H new ATOM 0 HE3 MET A 17 -11.123 -2.328 -6.664 1.00 0.00 H new ATOM 245 N ALA A 18 -7.817 2.487 -5.067 1.00 0.00 N ATOM 246 CA ALA A 18 -6.766 3.226 -5.765 1.00 0.00 C ATOM 247 C ALA A 18 -5.888 3.839 -4.742 1.00 0.00 C ATOM 248 O ALA A 18 -4.703 3.606 -4.668 1.00 0.00 O ATOM 249 CB ALA A 18 -7.425 4.254 -6.673 1.00 0.00 C ATOM 0 H ALA A 18 -8.776 2.736 -5.311 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.151 2.583 -6.394 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.657 4.817 -7.203 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.065 3.745 -7.394 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.026 4.937 -6.073 1.00 0.00 H new ATOM 255 N GLN A 19 -6.529 4.626 -3.964 1.00 0.00 N ATOM 256 CA GLN A 19 -5.812 5.304 -2.887 1.00 0.00 C ATOM 257 C GLN A 19 -4.904 4.443 -2.113 1.00 0.00 C ATOM 258 O GLN A 19 -3.733 4.640 -1.871 1.00 0.00 O ATOM 259 CB GLN A 19 -6.832 5.863 -1.931 1.00 0.00 C ATOM 260 CG GLN A 19 -7.115 7.154 -2.331 1.00 0.00 C ATOM 261 CD GLN A 19 -7.079 8.441 -1.663 1.00 0.00 C ATOM 262 OE1 GLN A 19 -7.379 9.382 -2.364 1.00 0.00 O ATOM 263 NE2 GLN A 19 -6.738 8.590 -0.405 1.00 0.00 N ATOM 0 H GLN A 19 -7.526 4.832 -4.027 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.193 6.065 -3.363 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.736 5.254 -1.936 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.447 5.854 -0.911 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.471 7.299 -3.198 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -8.138 7.088 -2.701 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.491 7.775 0.156 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.720 9.521 0.012 1.00 0.00 H new ATOM 272 N TYR A 20 -5.586 3.450 -1.714 1.00 0.00 N ATOM 273 CA TYR A 20 -4.933 2.468 -0.934 1.00 0.00 C ATOM 274 C TYR A 20 -3.686 1.915 -1.629 1.00 0.00 C ATOM 275 O TYR A 20 -2.628 1.824 -1.043 1.00 0.00 O ATOM 276 CB TYR A 20 -5.936 1.455 -0.711 1.00 0.00 C ATOM 277 CG TYR A 20 -5.092 0.360 -0.152 1.00 0.00 C ATOM 278 CD1 TYR A 20 -4.704 0.522 1.154 1.00 0.00 C ATOM 279 CD2 TYR A 20 -4.720 -0.760 -0.916 1.00 0.00 C ATOM 280 CE1 TYR A 20 -3.931 -0.493 1.700 1.00 0.00 C ATOM 281 CE2 TYR A 20 -3.969 -1.754 -0.321 1.00 0.00 C ATOM 282 CZ TYR A 20 -3.578 -1.604 0.978 1.00 0.00 C ATOM 283 OH TYR A 20 -2.876 -2.630 1.575 1.00 0.00 O ATOM 0 H TYR A 20 -6.575 3.289 -1.904 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.555 2.875 0.004 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.708 1.781 -0.014 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.441 1.161 -1.631 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.985 1.393 1.727 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.017 -0.841 -1.951 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.598 -0.405 2.724 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.694 -2.639 -0.876 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.711 -3.338 0.918 1.00 0.00 H new ATOM 293 N ALA A 21 -3.863 1.544 -2.859 1.00 0.00 N ATOM 294 CA ALA A 21 -2.713 0.993 -3.601 1.00 0.00 C ATOM 295 C ALA A 21 -1.589 2.024 -3.543 1.00 0.00 C ATOM 296 O ALA A 21 -0.452 1.685 -3.306 1.00 0.00 O ATOM 297 CB ALA A 21 -3.144 0.714 -5.027 1.00 0.00 C ATOM 0 H ALA A 21 -4.742 1.598 -3.374 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.359 0.057 -3.168 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.303 0.306 -5.588 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.963 -0.006 -5.025 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.476 1.641 -5.495 1.00 0.00 H new ATOM 303 N ALA A 22 -1.940 3.264 -3.758 1.00 0.00 N ATOM 304 CA ALA A 22 -0.909 4.344 -3.711 1.00 0.00 C ATOM 305 C ALA A 22 -0.177 4.312 -2.360 1.00 0.00 C ATOM 306 O ALA A 22 1.012 4.546 -2.268 1.00 0.00 O ATOM 307 CB ALA A 22 -1.583 5.713 -3.931 1.00 0.00 C ATOM 0 H ALA A 22 -2.889 3.575 -3.963 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.178 4.182 -4.503 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.829 6.499 -3.896 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.075 5.724 -4.904 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.322 5.884 -3.149 1.00 0.00 H new ATOM 313 N GLU A 23 -0.900 4.028 -1.318 1.00 0.00 N ATOM 314 CA GLU A 23 -0.223 3.980 0.002 1.00 0.00 C ATOM 315 C GLU A 23 0.781 2.898 0.058 1.00 0.00 C ATOM 316 O GLU A 23 1.861 3.158 0.559 1.00 0.00 O ATOM 317 CB GLU A 23 -1.229 3.754 1.072 1.00 0.00 C ATOM 318 CG GLU A 23 -2.135 4.968 0.973 1.00 0.00 C ATOM 319 CD GLU A 23 -2.207 5.713 2.287 1.00 0.00 C ATOM 320 OE1 GLU A 23 -1.195 5.858 2.963 1.00 0.00 O ATOM 321 OE2 GLU A 23 -3.335 6.107 2.513 1.00 0.00 O ATOM 0 H GLU A 23 -1.901 3.832 -1.319 1.00 0.00 H new ATOM 0 HA GLU A 23 0.284 4.934 0.149 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.781 2.828 0.914 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.761 3.682 2.054 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.767 5.636 0.194 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.136 4.654 0.676 1.00 0.00 H new ATOM 328 N LEU A 24 0.468 1.723 -0.425 1.00 0.00 N ATOM 329 CA LEU A 24 1.619 0.805 -0.264 1.00 0.00 C ATOM 330 C LEU A 24 2.659 1.090 -1.262 1.00 0.00 C ATOM 331 O LEU A 24 3.823 0.872 -1.042 1.00 0.00 O ATOM 332 CB LEU A 24 1.413 -0.623 -0.463 1.00 0.00 C ATOM 333 CG LEU A 24 0.309 -1.091 -1.368 1.00 0.00 C ATOM 334 CD1 LEU A 24 0.871 -2.018 -2.409 1.00 0.00 C ATOM 335 CD2 LEU A 24 -0.677 -1.850 -0.472 1.00 0.00 C ATOM 0 H LEU A 24 -0.395 1.396 -0.859 1.00 0.00 H new ATOM 0 HA LEU A 24 1.858 0.994 0.783 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.346 -1.038 -0.844 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.243 -1.068 0.517 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.175 -0.260 -1.881 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.069 -2.357 -3.065 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.623 -1.492 -2.997 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.329 -2.878 -1.921 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.507 -2.218 -1.075 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.168 -2.692 -0.003 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.057 -1.180 0.300 1.00 0.00 H new ATOM 347 N ARG A 25 2.262 1.550 -2.380 1.00 0.00 N ATOM 348 CA ARG A 25 3.312 1.826 -3.339 1.00 0.00 C ATOM 349 C ARG A 25 4.452 2.653 -2.758 1.00 0.00 C ATOM 350 O ARG A 25 5.627 2.533 -3.047 1.00 0.00 O ATOM 351 CB ARG A 25 2.646 2.459 -4.226 1.00 0.00 C ATOM 352 CG ARG A 25 3.616 2.601 -5.257 1.00 0.00 C ATOM 353 CD ARG A 25 2.918 3.408 -6.004 1.00 0.00 C ATOM 354 NE ARG A 25 3.886 3.679 -6.958 1.00 0.00 N ATOM 355 CZ ARG A 25 3.322 3.989 -8.007 1.00 0.00 C ATOM 356 NH1 ARG A 25 4.212 3.058 -8.362 1.00 0.00 N ATOM 357 NH2 ARG A 25 2.994 4.075 -9.225 1.00 0.00 N ATOM 0 H ARG A 25 1.301 1.740 -2.665 1.00 0.00 H new ATOM 0 HA ARG A 25 3.832 0.940 -3.703 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.771 1.900 -4.559 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.289 3.423 -3.862 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.554 3.035 -4.911 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.863 1.661 -5.750 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.029 2.937 -6.423 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.585 4.299 -5.471 1.00 0.00 H new ATOM 0 HE ARG A 25 4.895 3.630 -6.815 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.816 2.634 -7.657 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.288 2.771 -9.338 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.502 3.540 -9.929 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.221 4.680 -9.504 1.00 0.00 H new ATOM 371 N ARG A 26 3.994 3.499 -1.932 1.00 0.00 N ATOM 372 CA ARG A 26 4.920 4.359 -1.270 1.00 0.00 C ATOM 373 C ARG A 26 5.706 3.532 -0.337 1.00 0.00 C ATOM 374 O ARG A 26 6.898 3.690 -0.188 1.00 0.00 O ATOM 375 CB ARG A 26 4.097 5.206 -0.661 1.00 0.00 C ATOM 376 CG ARG A 26 4.764 5.825 0.404 1.00 0.00 C ATOM 377 CD ARG A 26 3.674 6.577 0.832 1.00 0.00 C ATOM 378 NE ARG A 26 4.451 7.413 1.599 1.00 0.00 N ATOM 379 CZ ARG A 26 3.695 7.992 2.417 1.00 0.00 C ATOM 380 NH1 ARG A 26 4.521 8.956 2.020 1.00 0.00 N ATOM 381 NH2 ARG A 26 3.168 8.886 3.158 1.00 0.00 N ATOM 0 H ARG A 26 3.011 3.626 -1.691 1.00 0.00 H new ATOM 0 HA ARG A 26 5.648 4.880 -1.891 1.00 0.00 H new ATOM 0 HB2 ARG A 26 3.743 5.957 -1.368 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.219 4.675 -0.294 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.130 5.124 1.154 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.615 6.431 0.091 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.138 7.081 0.028 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.937 6.009 1.400 1.00 0.00 H new ATOM 0 HE ARG A 26 5.460 7.540 1.518 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.253 8.752 1.339 1.00 0.00 H new ATOM 0 HH12 ARG A 26 4.423 9.899 2.396 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.554 9.830 3.172 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.360 8.657 3.737 1.00 0.00 H new ATOM 395 N TYR A 27 4.947 2.671 0.258 1.00 0.00 N ATOM 396 CA TYR A 27 5.559 1.805 1.217 1.00 0.00 C ATOM 397 C TYR A 27 6.775 1.063 0.661 1.00 0.00 C ATOM 398 O TYR A 27 7.881 1.181 1.144 1.00 0.00 O ATOM 399 CB TYR A 27 4.403 0.827 1.749 1.00 0.00 C ATOM 400 CG TYR A 27 4.935 -0.336 2.544 1.00 0.00 C ATOM 401 CD1 TYR A 27 6.010 0.048 3.268 1.00 0.00 C ATOM 402 CD2 TYR A 27 4.479 -1.696 2.583 1.00 0.00 C ATOM 403 CE1 TYR A 27 6.678 -0.824 3.957 1.00 0.00 C ATOM 404 CE2 TYR A 27 5.209 -2.602 3.381 1.00 0.00 C ATOM 405 CZ TYR A 27 6.312 -2.153 4.049 1.00 0.00 C ATOM 406 OH TYR A 27 6.997 -3.047 4.838 1.00 0.00 O ATOM 0 H TYR A 27 3.945 2.548 0.109 1.00 0.00 H new ATOM 0 HA TYR A 27 5.975 2.380 2.044 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.710 1.396 2.368 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.835 0.449 0.899 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.313 1.084 3.273 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.611 -2.013 2.024 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.562 -0.496 4.484 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.900 -3.634 3.462 1.00 0.00 H new ATOM 0 HH TYR A 27 6.581 -3.932 4.767 1.00 0.00 H new ATOM 416 N ILE A 28 6.515 0.311 -0.360 1.00 0.00 N ATOM 417 CA ILE A 28 7.603 -0.461 -0.988 1.00 0.00 C ATOM 418 C ILE A 28 8.760 0.418 -1.290 1.00 0.00 C ATOM 419 O ILE A 28 9.887 0.130 -0.963 1.00 0.00 O ATOM 420 CB ILE A 28 7.082 -1.130 -2.241 1.00 0.00 C ATOM 421 CG1 ILE A 28 6.248 -2.409 -1.959 1.00 0.00 C ATOM 422 CG2 ILE A 28 8.184 -1.394 -3.303 1.00 0.00 C ATOM 423 CD1 ILE A 28 4.967 -2.158 -1.219 1.00 0.00 C ATOM 0 H ILE A 28 5.595 0.198 -0.786 1.00 0.00 H new ATOM 0 HA ILE A 28 7.948 -1.230 -0.297 1.00 0.00 H new ATOM 0 HB ILE A 28 6.398 -0.400 -2.673 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.017 -2.895 -2.907 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.857 -3.106 -1.383 1.00 0.00 H new ATOM 0 HG21 ILE A 28 7.741 -1.875 -4.175 1.00 0.00 H new ATOM 0 HG22 ILE A 28 8.636 -0.448 -3.601 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.949 -2.044 -2.879 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.446 -3.103 -1.063 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.188 -1.702 -0.254 1.00 0.00 H new ATOM 0 HD13 ILE A 28 4.336 -1.487 -1.802 1.00 0.00 H new ATOM 435 N ASN A 29 8.402 1.489 -1.910 1.00 0.00 N ATOM 436 CA ASN A 29 9.405 2.476 -2.305 1.00 0.00 C ATOM 437 C ASN A 29 10.402 2.729 -1.226 1.00 0.00 C ATOM 438 O ASN A 29 11.604 2.763 -1.388 1.00 0.00 O ATOM 439 CB ASN A 29 8.731 3.697 -2.558 1.00 0.00 C ATOM 440 CG ASN A 29 9.578 4.483 -3.481 1.00 0.00 C ATOM 441 OD1 ASN A 29 10.785 4.349 -3.585 1.00 0.00 O ATOM 442 ND2 ASN A 29 8.881 5.331 -4.160 1.00 0.00 N ATOM 0 H ASN A 29 7.441 1.722 -2.162 1.00 0.00 H new ATOM 0 HA ASN A 29 9.933 2.095 -3.179 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.752 3.511 -2.999 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.564 4.244 -1.630 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.339 5.943 -4.835 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.872 5.389 -4.021 1.00 0.00 H new ATOM 449 N MET A 30 9.768 2.910 -0.128 1.00 0.00 N ATOM 450 CA MET A 30 10.497 3.181 1.063 1.00 0.00 C ATOM 451 C MET A 30 11.430 2.050 1.487 1.00 0.00 C ATOM 452 O MET A 30 12.591 2.264 1.739 1.00 0.00 O ATOM 453 CB MET A 30 9.462 3.438 2.057 1.00 0.00 C ATOM 454 CG MET A 30 10.114 4.036 3.171 1.00 0.00 C ATOM 455 SD MET A 30 9.265 5.074 4.347 1.00 0.00 S ATOM 456 CE MET A 30 10.659 6.192 4.204 1.00 0.00 C ATOM 0 H MET A 30 8.754 2.877 -0.024 1.00 0.00 H new ATOM 0 HA MET A 30 11.177 4.022 0.927 1.00 0.00 H new ATOM 0 HB2 MET A 30 8.694 4.099 1.656 1.00 0.00 H new ATOM 0 HB3 MET A 30 8.965 2.513 2.349 1.00 0.00 H new ATOM 0 HG2 MET A 30 10.561 3.222 3.742 1.00 0.00 H new ATOM 0 HG3 MET A 30 10.934 4.631 2.768 1.00 0.00 H new ATOM 0 HE1 MET A 30 10.561 6.992 4.938 1.00 0.00 H new ATOM 0 HE2 MET A 30 11.584 5.645 4.385 1.00 0.00 H new ATOM 0 HE3 MET A 30 10.681 6.620 3.202 1.00 0.00 H new ATOM 466 N LEU A 31 10.869 0.881 1.566 1.00 0.00 N ATOM 467 CA LEU A 31 11.700 -0.304 1.983 1.00 0.00 C ATOM 468 C LEU A 31 12.798 -0.818 1.053 1.00 0.00 C ATOM 469 O LEU A 31 13.851 -1.213 1.516 1.00 0.00 O ATOM 470 CB LEU A 31 11.094 -1.578 2.082 1.00 0.00 C ATOM 471 CG LEU A 31 9.750 -1.744 2.372 1.00 0.00 C ATOM 472 CD1 LEU A 31 9.428 -3.226 1.946 1.00 0.00 C ATOM 473 CD2 LEU A 31 9.577 -1.361 3.777 1.00 0.00 C ATOM 0 H LEU A 31 9.888 0.684 1.366 1.00 0.00 H new ATOM 0 HA LEU A 31 11.995 0.203 2.902 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.272 -2.082 1.132 1.00 0.00 H new ATOM 0 HB3 LEU A 31 11.647 -2.128 2.844 1.00 0.00 H new ATOM 0 HG LEU A 31 9.030 -1.122 1.841 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.378 -3.441 2.143 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.630 -3.351 0.882 1.00 0.00 H new ATOM 0 HD13 LEU A 31 10.053 -3.913 2.517 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.530 -1.474 4.059 1.00 0.00 H new ATOM 0 HD22 LEU A 31 10.193 -2.002 4.407 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.879 -0.322 3.911 1.00 0.00 H new ATOM 485 N THR A 32 12.395 -0.870 -0.207 1.00 0.00 N ATOM 486 CA THR A 32 13.205 -1.266 -1.390 1.00 0.00 C ATOM 487 C THR A 32 13.892 -0.055 -1.303 1.00 0.00 C ATOM 488 O THR A 32 13.439 0.965 -0.802 1.00 0.00 O ATOM 489 CB THR A 32 12.844 -0.935 -2.864 1.00 0.00 C ATOM 490 OG1 THR A 32 12.011 0.222 -2.753 1.00 0.00 O ATOM 491 CG2 THR A 32 11.898 -1.856 -3.205 1.00 0.00 C ATOM 0 H THR A 32 11.439 -0.626 -0.466 1.00 0.00 H new ATOM 0 HA THR A 32 13.430 -2.330 -1.318 1.00 0.00 H new ATOM 0 HB THR A 32 13.717 -0.869 -3.513 1.00 0.00 H new ATOM 0 HG1 THR A 32 11.235 0.014 -2.192 1.00 0.00 H new ATOM 0 HG21 THR A 32 11.586 -1.693 -4.237 1.00 0.00 H new ATOM 0 HG22 THR A 32 12.314 -2.859 -3.106 1.00 0.00 H new ATOM 0 HG23 THR A 32 11.036 -1.754 -2.545 1.00 0.00 H new ATOM 499 N ARG A 33 14.935 -0.191 -1.959 1.00 0.00 N ATOM 500 CA ARG A 33 15.695 0.971 -1.957 1.00 0.00 C ATOM 501 C ARG A 33 16.606 -0.017 -2.129 1.00 0.00 C ATOM 502 O ARG A 33 17.122 -0.906 -1.395 1.00 0.00 O ATOM 503 CB ARG A 33 16.524 1.392 -1.038 1.00 0.00 C ATOM 504 CG ARG A 33 15.586 1.648 -0.281 1.00 0.00 C ATOM 505 CD ARG A 33 15.521 1.719 1.071 1.00 0.00 C ATOM 506 NE ARG A 33 16.511 2.706 0.897 1.00 0.00 N ATOM 507 CZ ARG A 33 16.691 3.569 1.724 1.00 0.00 C ATOM 508 NH1 ARG A 33 17.192 4.477 2.382 1.00 0.00 N ATOM 509 NH2 ARG A 33 17.768 3.779 0.933 1.00 0.00 N ATOM 0 H ARG A 33 15.275 -1.008 -2.467 1.00 0.00 H new ATOM 0 HA ARG A 33 15.167 1.837 -2.357 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.214 0.634 -0.667 1.00 0.00 H new ATOM 0 HB3 ARG A 33 17.124 2.255 -1.327 1.00 0.00 H new ATOM 0 HG2 ARG A 33 15.229 2.622 -0.617 1.00 0.00 H new ATOM 0 HG3 ARG A 33 14.821 0.919 -0.547 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.573 2.052 1.494 1.00 0.00 H new ATOM 0 HD3 ARG A 33 15.818 0.825 1.619 1.00 0.00 H new ATOM 0 HE ARG A 33 17.088 2.692 0.056 1.00 0.00 H new ATOM 0 HH11 ARG A 33 18.118 4.831 2.141 1.00 0.00 H new ATOM 0 HH12 ARG A 33 16.682 4.877 3.170 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.919 3.194 0.111 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.429 4.522 1.159 1.00 0.00 H new ATOM 523 N PRO A 34 16.780 0.277 -3.309 1.00 0.00 N ATOM 524 CA PRO A 34 17.676 -0.367 -3.791 1.00 0.00 C ATOM 525 C PRO A 34 18.599 0.685 -3.285 1.00 0.00 C ATOM 526 O PRO A 34 18.578 1.846 -2.836 1.00 0.00 O ATOM 527 CB PRO A 34 17.613 -0.209 -5.036 1.00 0.00 C ATOM 528 CG PRO A 34 16.872 0.953 -5.352 1.00 0.00 C ATOM 529 CD PRO A 34 16.213 1.246 -4.297 1.00 0.00 C ATOM 0 HA PRO A 34 17.811 -1.431 -3.596 1.00 0.00 H new ATOM 0 HB2 PRO A 34 18.618 -0.130 -5.450 1.00 0.00 H new ATOM 0 HB3 PRO A 34 17.147 -1.081 -5.496 1.00 0.00 H new ATOM 0 HG2 PRO A 34 17.532 1.771 -5.640 1.00 0.00 H new ATOM 0 HG3 PRO A 34 16.203 0.773 -6.193 1.00 0.00 H new ATOM 0 HD2 PRO A 34 16.368 2.281 -3.991 1.00 0.00 H new ATOM 0 HD3 PRO A 34 15.140 1.111 -4.434 1.00 0.00 H new ATOM 537 N ARG A 35 19.389 -0.212 -3.362 1.00 0.00 N ATOM 538 CA ARG A 35 20.480 0.106 -3.158 1.00 0.00 C ATOM 539 C ARG A 35 20.794 -0.851 -4.140 1.00 0.00 C ATOM 540 O ARG A 35 20.519 -2.098 -4.177 1.00 0.00 O ATOM 541 CB ARG A 35 20.658 -0.084 -1.725 1.00 0.00 C ATOM 542 CG ARG A 35 21.317 1.440 -1.463 1.00 0.00 C ATOM 543 CD ARG A 35 22.874 1.412 -1.187 1.00 0.00 C ATOM 544 NE ARG A 35 23.383 0.098 -1.707 1.00 0.00 N ATOM 545 CZ ARG A 35 24.475 -0.311 -2.050 1.00 0.00 C ATOM 546 NH1 ARG A 35 25.550 -0.423 -2.611 1.00 0.00 N ATOM 547 NH2 ARG A 35 23.757 -0.333 -3.216 1.00 0.00 N ATOM 0 H ARG A 35 19.207 -1.191 -3.581 1.00 0.00 H new ATOM 0 HA ARG A 35 21.005 1.057 -3.253 1.00 0.00 H new ATOM 0 HB2 ARG A 35 19.727 -0.258 -1.186 1.00 0.00 H new ATOM 0 HB3 ARG A 35 21.331 -0.903 -1.471 1.00 0.00 H new ATOM 0 HG2 ARG A 35 21.121 2.067 -2.333 1.00 0.00 H new ATOM 0 HG3 ARG A 35 20.814 1.905 -0.615 1.00 0.00 H new ATOM 0 HD2 ARG A 35 23.370 2.244 -1.687 1.00 0.00 H new ATOM 0 HD3 ARG A 35 23.080 1.512 -0.121 1.00 0.00 H new ATOM 0 HE ARG A 35 22.650 -0.607 -1.791 1.00 0.00 H new ATOM 0 HH11 ARG A 35 25.835 0.263 -3.310 1.00 0.00 H new ATOM 0 HH12 ARG A 35 26.166 -1.203 -2.382 1.00 0.00 H new ATOM 0 HH21 ARG A 35 22.782 -0.033 -3.220 1.00 0.00 H new ATOM 0 HH22 ARG A 35 24.197 -0.650 -4.080 1.00 0.00 H new ATOM 561 N TYR A 36 21.345 0.044 -4.978 1.00 0.00 N ATOM 562 CA TYR A 36 21.858 -0.487 -6.165 1.00 0.00 C ATOM 563 C TYR A 36 20.618 -0.756 -7.109 1.00 0.00 C ATOM 564 O TYR A 36 20.652 -0.974 -8.299 1.00 0.00 O ATOM 565 CB TYR A 36 22.556 -1.567 -5.622 1.00 0.00 C ATOM 566 CG TYR A 36 23.723 -1.877 -6.685 1.00 0.00 C ATOM 567 CD1 TYR A 36 23.604 -3.138 -7.687 1.00 0.00 C ATOM 568 CD2 TYR A 36 25.132 -1.931 -7.217 1.00 0.00 C ATOM 569 CE1 TYR A 36 24.865 -2.677 -7.759 1.00 0.00 C ATOM 570 CE2 TYR A 36 23.698 -2.442 -7.382 1.00 0.00 C ATOM 571 CZ TYR A 36 24.646 -1.483 -6.635 1.00 0.00 C ATOM 572 OH TYR A 36 25.010 -0.242 -5.798 1.00 0.00 O ATOM 573 OXT TYR A 36 19.568 -0.777 -6.567 1.00 0.00 O ATOM 0 H TYR A 36 21.426 1.051 -4.840 1.00 0.00 H new ATOM 0 HA TYR A 36 22.519 0.085 -6.816 1.00 0.00 H new ATOM 0 HB2 TYR A 36 22.968 -1.320 -4.643 1.00 0.00 H new ATOM 0 HB3 TYR A 36 21.905 -2.431 -5.486 1.00 0.00 H new ATOM 0 HD1 TYR A 36 22.927 -3.890 -8.066 1.00 0.00 H new ATOM 0 HD2 TYR A 36 26.190 -1.763 -7.356 1.00 0.00 H new ATOM 0 HE1 TYR A 36 25.720 -2.980 -8.345 1.00 0.00 H new ATOM 0 HE2 TYR A 36 22.824 -2.981 -7.716 1.00 0.00 H new ATOM 0 HH TYR A 36 24.587 0.551 -6.188 1.00 0.00 H new TER 583 TYR A 36 END