USER MOD reduce.3.24.130724 H: found=0, std=0, add=634, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 637 hydrogens (0 hets) HEADER TOXIN/PEPTIDE 05-APR-01 1HAA TITLE A BETA-HAIRPIN STRUCTURE IN A 13-MER PEPTIDE THAT BINDS TITLE 2 A-BUNGAROTOXIN WITH HIGH AFFINITY AND NEUTRALIZES ITS TITLE 3 TOXICITY COMPND MOL_ID: 1; COMPND 2 MOLECULE: ALPHA-BUNGAROTOXIN; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: LONG NEUROTOXIN 1, BGTX, ALPHA-BTX, A-BTX; COMPND 5 OTHER_DETAILS: ALPHA-NEUROTOXIN; COMPND 6 MOL_ID: 2; COMPND 7 MOLECULE: PEPTIDE; COMPND 8 CHAIN: B; COMPND 9 SYNONYM: HIGH AFFINITY PEPTIDE; COMPND 0 OTHER_DETAILS: A CHEMICALLY SYNTHESIZED PEPTIDE THAT COMPND 1 INHIBITS A-BTX BINDING TO ACHR WITH AN IC50 OF 2 NM SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BUNGARUS MULTICINCTUS; SOURCE 3 ORGANISM_COMMON: MANY-BANDED KRAIT; SOURCE 4 ORGANISM_TAXID: 8616; SOURCE 5 SECRETION: VENOM; SOURCE 6 MOL_ID: 2; SOURCE 7 SYNTHETIC: YES; SOURCE 8 OTHER_DETAILS: MIMOTOPE OF THE NICOTINIC ACETYLCHOLINE SOURCE 9 RECEPTOR KEYWDS TOXIN/PEPTIDE, COMPLEX (TOXIN/PEPTIDE), ACETYLCHOLINE KEYWDS 2 RECEPTOR MIMITOPE, ALPHA-BUNGAROTOXIN, PROTEIN-PEPTIDE KEYWDS 3 COMPLEX, TOXIN, BETA-HAIRPIN EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR T.SCHERF,R.KASHER,M.BALASS,M.FRIDKIN,S.FUCHS, AUTHOR 2 E.KATCHALSKI-KATZIR REVDAT 3 24-FEB-09 1HAA 1 VERSN REVDAT 2 16-AUG-01 1HAA 1 SHEET REVDAT 1 25-MAY-01 1HAA 0 JRNL AUTH T.SCHERF,R.KASHER,M.BALASS,M.FRIDKIN,S.FUCHS, JRNL AUTH 2 E.KATCHALSKI-KATZIR JRNL TITL A BETA-HAIRPIN STRUCTURE IN A 13-MER PEPTIDE THAT JRNL TITL 2 BINDS ALPHA-BUNGAROTOXIN WITH HIGH AFFINITY AND JRNL TITL 3 NEUTRALIZES ITS TOXICITY JRNL REF PROC.NATL.ACAD.SCI.USA V. 98 6629 2001 JRNL REFN ISSN 0027-8424 JRNL PMID 11381118 JRNL DOI 10.1073/PNAS.111164298 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH R.KASHER,M.BALASS,T.SCHERF,M.FRIDKIN,S.FUCHS, REMARK 1 AUTH 2 E.KATCHALSKI-KATZIR REMARK 1 TITL DESIGN AND SYNTHESIS OF PEPTIDES THAT BIND REMARK 1 TITL 2 A-BUNGAROTOXIN WITH HIGH AFFINITY REMARK 1 REF CHEM.BIOL. V. 8 147 2001 REMARK 1 REFN ISSN 1074-5521 REMARK 1 PMID 11251289 REMARK 1 DOI 10.1016/S1074-5521(00)90063-2 REMARK 1 REFERENCE 2 REMARK 1 AUTH T.SCHERF,M.BALASS,M.FRIDKIN,S.FUCHS, REMARK 1 AUTH 2 E.KATCHALSKI-KATZIR,J.ANGLISTER REMARK 1 TITL THREE-DIMENSIONAL SOLUTION STRUCTURE OF THE REMARK 1 TITL 2 COMPLEX OF A-BUNGAROTOXIN WITH A LIBRARY-DERIVED REMARK 1 TITL 3 PEPTIDE REMARK 1 REF PROC.NATL.ACAD.SCI.USA V. 94 6059 1997 REMARK 1 REFN ISSN 0027-8424 REMARK 1 PMID 9177168 REMARK 1 DOI 10.1073/PNAS.94.12.6059 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS 0.9 REMARK 3 AUTHORS : BRUNGER, ADAMS, CLORE, DELANO, GROS ET AL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: RMS DEVIATIONS FROM IDEAL VALUES: REMARK 3 BOND LENGTH (A) 0.0033, ANGLES (DEG) 0.52 IMPROPERS (DEG) 0.45 REMARK 4 REMARK 4 1HAA COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 05-APR-01. REMARK 100 THE PDBE ID CODE IS EBI-6057. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303 REMARK 210 PH : 6 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 1MM COMPLEX IN 90% WATER,10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, HOHAHA, DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500; 800 REMARK 210 SPECTROMETER MODEL : DMX500; DRX800 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR, AURELIA, CNS REMARK 210 METHOD USED : DISTANCE GEOMETRY, REMARK 210 DYNAMICAL SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NO RESTRAINT VIOLATION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: MINIMIZED AVERAGE STRUCTURE. THE STRUCTURE WAS REMARK 210 DETERMINED USING STANDARD 2D 1H-NMR SPECTROSCOPY. 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 400 REMARK 400 COMPOUND REMARK 400 THE PEPTIDE BINDS ALPHA-BUNGAROTOXIN AND THUS INHIBITS THE REMARK 400 BINDING OF THE TOXIN TO THE NICOTINIC RECEPTORS. REMARK 400 THE OBSERVED QUATERNARY STATE IS MONOMERIC IN SOLUTION WHILE REMARK 400 IN THE CRYSTAL STRUCTURES IT IS OBSERVED TO BE DIMERIC REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 O TRP A 28 - H VAL A 39 1.58 REMARK 500 O ASP A 30 - N PHE A 32 2.02 REMARK 500 O ASP A 30 - H PHE A 32 1.38 REMARK 500 H ASP A 30 - O GLY A 37 1.58 REMARK 500 HB3 PHE A 32 - H ARG A 36 1.58 REMARK 500 H VAL A 40 - O TYR B 77 1.60 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 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 THR A 8 -168.50 -69.83 REMARK 500 TRP A 28 121.22 -170.58 REMARK 500 ALA A 31 56.57 -36.15 REMARK 500 PHE A 32 29.12 -172.92 REMARK 500 SER A 35 -79.66 -97.10 REMARK 500 LYS A 38 107.03 -39.56 REMARK 500 PRO A 49 -179.38 -68.05 REMARK 500 SER A 50 -174.99 -58.95 REMARK 500 TYR A 54 -75.71 -91.88 REMARK 500 SER A 61 55.63 -114.92 REMARK 500 LYS A 64 41.42 34.90 REMARK 500 ASN A 66 57.89 -113.23 REMARK 500 REMARK 500 REMARK: NULL REMARK 700 REMARK 700 SHEET REMARK 700 DETERMINATION METHOD: KABSCH AND SANDER ALGORITHM REMARK 700 STRAND: S1A 1; STRANDS S2D & S2E FORM B-HAIRPIN WITHIN THE REMARK 700 BOUND PEPTIDE, THAT COMBINES TO S2A-S2C TO FORM REMARK 700 INTERMOLECULAR 5-STRANDED BETA-SHEET. REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1ABT RELATED DB: PDB REMARK 900 ALPHA-BUNGAROTOXIN COMPLEXED WITH THE 185 - REMARK 900 196 FRAGMENT OF THE ALPHA-SUBUNIT OF THE REMARK 900 TORPEDO NICOTINIC ACETYLCHOLINE RECEPTOR (NMR, REMARK 900 4 STRUCTURES) REMARK 900 RELATED ID: 1BXP RELATED DB: PDB REMARK 900 SOLUTION NMR STRUCTURE OF THE COMPLEX OF REMARK 900 ALPHA-BUNGAROTOXIN WITH A LIBRARY DERIVED REMARK 900 PEPTIDE, 20 STRUCTURES REMARK 900 RELATED ID: 1HN7 RELATED DB: PDB REMARK 900 NMR STRUCTURE OF THE COMPLEX BETWEEN A- REMARK 900 BUNGAROTOXIN AND AMIMOTOPE OF THE NICOTINIC REMARK 900 ACETILCHOLINE RECEPTOR REMARK 900 RELATED ID: 1HOY RELATED DB: PDB REMARK 900 NMR STRUCTURE OF THE COMPLEX BETWEEN A- REMARK 900 BUNGAROTOXIN AND AMIMOTOPE OF THE NICOTINIC REMARK 900 ACETILCHOLINE RECEPTOR REMARK 900 RELATED ID: 2BTX RELATED DB: PDB REMARK 900 SOLUTION NMR STRUCTURE OF THE COMPLEX OF REMARK 900 ALPHA-BUNGAROTOXIN WITH A LIBRARY DERIVED REMARK 900 PEPTIDE, NMR, MINIMIZED AVERAGE STRUCTURE REMARK 900 RELATED ID: 1HAJ RELATED DB: PDB REMARK 900 A BETA-HAIRPIN STRUCTURE IN A 13-MER REMARK 900 PEPTIDE THAT BINDS A-BUNGAROTOXIN WITH HIGH REMARK 900 AFFINITY AND NEUTRALIZES ITS TOXICITY DBREF 1HAA A 1 74 UNP P01378 NXL1_BUNMU 1 74 DBREF 1HAA B 75 87 PDB 1HAA 1HAA 75 87 SEQRES 1 A 74 ILE VAL CYS HIS THR THR ALA THR SER PRO ILE SER ALA SEQRES 2 A 74 VAL THR CYS PRO PRO GLY GLU ASN LEU CYS TYR ARG LYS SEQRES 3 A 74 MET TRP CYS ASP ALA PHE CYS SER SER ARG GLY LYS VAL SEQRES 4 A 74 VAL GLU LEU GLY CYS ALA ALA THR CYS PRO SER LYS LYS SEQRES 5 A 74 PRO TYR GLU GLU VAL THR CYS CYS SER THR ASP LYS CYS SEQRES 6 A 74 ASN PRO HIS PRO LYS GLN ARG PRO GLY SEQRES 1 B 13 TRP ARG TYR TYR GLU SER SER LEU GLU PRO TYR PRO ASP SHEET 1 S1A 2 VAL A 2 THR A 5 0 SHEET 2 S1A 2 SER A 12 THR A 15 -1 O SER A 12 N THR A 5 SHEET 1 S2B 4 GLU A 56 CYS A 60 0 SHEET 2 S2B 4 LEU A 22 ASP A 30 -1 O CYS A 23 N CYS A 60 SHEET 3 S2B 4 GLY A 37 ALA A 45 -1 O GLY A 37 N ASP A 30 SHEET 4 S2B 4 ARG B 76 TYR B 78 -1 O TYR B 77 N VAL A 40 SHEET 1 S3C 1 PRO B 84 TYR B 85 0 SSBOND *** CYS A 3 CYS A 23 1555 1555 2.03 SSBOND *** CYS A 16 CYS A 44 1555 1555 2.03 SSBOND *** CYS A 29 CYS A 33 1555 1555 2.04 SSBOND *** CYS A 48 CYS A 59 1555 1555 2.03 SSBOND *** CYS A 60 CYS A 65 1555 1555 2.03 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 Single : A 1 ILE N :NH3+ -133:sc= 0.0648 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -10.1! C(o=-10!,f=-15!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 130:sc= -2.11 USER MOD Single : A 8 THR OG1 : rot -61:sc= -1.17! USER MOD Single : A 9 SER OG : rot 180:sc= -0.787 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= -2.46! USER MOD Single : A 21 ASN : amide:sc= -0.329 K(o=-0.33,f=-3.2!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 159:sc= 0.357 (180deg=0.131) USER MOD Single : A 27 MET CE :methyl 148:sc= -0.137 (180deg=-0.866) USER MOD Single : A 34 SER OG : rot 180:sc= 0.0266 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.0187) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.027 USER MOD Single : A 61 SER OG : rot 65:sc= 1.15 USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.214 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 ASN : amide:sc= -3.21! C(o=-3.2!,f=-12!) USER MOD Single : A 68 HIS : no HE2:sc= -15.3! C(o=-15!,f=-19!) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : B 77 TYR OH : rot -124:sc= 0.187 USER MOD Single : B 78 TYR OH : rot 180:sc= 0 USER MOD Single : B 80 SER OG : rot 170:sc= 0 USER MOD Single : B 81 SER OG : rot 180:sc= 0 USER MOD Single : B 85 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -16.965 4.129 0.039 1.00 0.80 N ATOM 2 CA ILE A 1 -15.938 4.569 1.018 1.00 0.56 C ATOM 3 C ILE A 1 -14.730 5.171 0.310 1.00 0.49 C ATOM 4 O ILE A 1 -14.707 5.283 -0.916 1.00 0.51 O ATOM 5 CB ILE A 1 -15.484 3.394 1.916 1.00 0.63 C ATOM 6 CG1 ILE A 1 -15.282 3.872 3.355 1.00 0.85 C ATOM 7 CG2 ILE A 1 -14.213 2.740 1.385 1.00 1.14 C ATOM 8 CD1 ILE A 1 -15.561 2.805 4.390 1.00 1.13 C ATOM 0 H1 ILE A 1 -17.901 4.467 0.342 1.00 0.80 H new ATOM 0 H2 ILE A 1 -16.742 4.521 -0.898 1.00 0.80 H new ATOM 0 H3 ILE A 1 -16.973 3.090 -0.013 1.00 0.80 H new ATOM 0 HA ILE A 1 -16.395 5.334 1.646 1.00 0.56 H new ATOM 0 HB ILE A 1 -16.271 2.640 1.902 1.00 0.63 H new ATOM 0 HG12 ILE A 1 -14.256 4.222 3.473 1.00 0.85 H new ATOM 0 HG13 ILE A 1 -15.933 4.726 3.541 1.00 0.85 H new ATOM 0 HG21 ILE A 1 -13.925 1.919 2.042 1.00 1.14 H new ATOM 0 HG22 ILE A 1 -14.394 2.356 0.381 1.00 1.14 H new ATOM 0 HG23 ILE A 1 -13.411 3.477 1.352 1.00 1.14 H new ATOM 0 HD11 ILE A 1 -15.398 3.214 5.387 1.00 1.13 H new ATOM 0 HD12 ILE A 1 -16.595 2.472 4.299 1.00 1.13 H new ATOM 0 HD13 ILE A 1 -14.892 1.960 4.230 1.00 1.13 H new ATOM 22 N VAL A 2 -13.725 5.548 1.090 1.00 0.48 N ATOM 23 CA VAL A 2 -12.512 6.129 0.538 1.00 0.44 C ATOM 24 C VAL A 2 -11.283 5.360 1.004 1.00 0.41 C ATOM 25 O VAL A 2 -11.124 5.083 2.193 1.00 0.51 O ATOM 26 CB VAL A 2 -12.364 7.612 0.936 1.00 0.51 C ATOM 27 CG1 VAL A 2 -11.116 8.224 0.314 1.00 0.51 C ATOM 28 CG2 VAL A 2 -13.603 8.394 0.537 1.00 0.58 C ATOM 0 H VAL A 2 -13.728 5.461 2.106 1.00 0.48 H new ATOM 0 HA VAL A 2 -12.591 6.064 -0.547 1.00 0.44 H new ATOM 0 HB VAL A 2 -12.256 7.664 2.019 1.00 0.51 H new ATOM 0 HG11 VAL A 2 -11.037 9.270 0.611 1.00 0.51 H new ATOM 0 HG12 VAL A 2 -10.235 7.681 0.657 1.00 0.51 H new ATOM 0 HG13 VAL A 2 -11.182 8.160 -0.772 1.00 0.51 H new ATOM 0 HG21 VAL A 2 -13.482 9.438 0.825 1.00 0.58 H new ATOM 0 HG22 VAL A 2 -13.743 8.329 -0.542 1.00 0.58 H new ATOM 0 HG23 VAL A 2 -14.475 7.977 1.041 1.00 0.58 H new ATOM 38 N CYS A 3 -10.416 5.020 0.060 1.00 0.34 N ATOM 39 CA CYS A 3 -9.197 4.282 0.374 1.00 0.32 C ATOM 40 C CYS A 3 -7.969 5.007 -0.159 1.00 0.30 C ATOM 41 O CYS A 3 -8.079 5.938 -0.957 1.00 0.33 O ATOM 42 CB CYS A 3 -9.260 2.869 -0.214 1.00 0.31 C ATOM 43 SG CYS A 3 -10.647 1.862 0.404 1.00 0.34 S ATOM 0 H CYS A 3 -10.533 5.242 -0.929 1.00 0.34 H new ATOM 0 HA CYS A 3 -9.117 4.214 1.459 1.00 0.32 H new ATOM 0 HB2 CYS A 3 -9.335 2.942 -1.299 1.00 0.31 H new ATOM 0 HB3 CYS A 3 -8.325 2.354 0.007 1.00 0.31 H new ATOM 48 N HIS A 4 -6.798 4.568 0.288 1.00 0.31 N ATOM 49 CA HIS A 4 -5.542 5.166 -0.141 1.00 0.30 C ATOM 50 C HIS A 4 -4.951 4.394 -1.313 1.00 0.31 C ATOM 51 O HIS A 4 -4.941 3.163 -1.315 1.00 0.38 O ATOM 52 CB HIS A 4 -4.548 5.195 1.019 1.00 0.31 C ATOM 53 CG HIS A 4 -5.088 5.854 2.249 1.00 0.35 C ATOM 54 ND1 HIS A 4 -5.512 7.164 2.272 1.00 0.42 N ATOM 55 CD2 HIS A 4 -5.274 5.380 3.505 1.00 0.38 C ATOM 56 CE1 HIS A 4 -5.933 7.467 3.485 1.00 0.46 C ATOM 57 NE2 HIS A 4 -5.797 6.403 4.254 1.00 0.44 N ATOM 0 H HIS A 4 -6.694 3.798 0.949 1.00 0.31 H new ATOM 0 HA HIS A 4 -5.742 6.188 -0.464 1.00 0.30 H new ATOM 0 HB2 HIS A 4 -4.255 4.174 1.262 1.00 0.31 H new ATOM 0 HB3 HIS A 4 -3.646 5.718 0.702 1.00 0.31 H new ATOM 0 HD2 HIS A 4 -5.052 4.382 3.852 1.00 0.38 H new ATOM 0 HE1 HIS A 4 -6.323 8.425 3.796 1.00 0.46 H new ATOM 0 HE2 HIS A 4 -6.041 6.350 5.243 1.00 0.44 H new ATOM 66 N THR A 5 -4.458 5.122 -2.308 1.00 0.33 N ATOM 67 CA THR A 5 -3.867 4.497 -3.483 1.00 0.36 C ATOM 68 C THR A 5 -2.427 4.951 -3.684 1.00 0.35 C ATOM 69 O THR A 5 -2.034 6.040 -3.259 1.00 0.37 O ATOM 70 CB THR A 5 -4.695 4.804 -4.736 1.00 0.44 C ATOM 71 OG1 THR A 5 -4.807 3.653 -5.554 1.00 0.51 O ATOM 72 CG2 THR A 5 -4.123 5.918 -5.593 1.00 0.47 C ATOM 0 H THR A 5 -4.456 6.142 -2.324 1.00 0.33 H new ATOM 0 HA THR A 5 -3.866 3.420 -3.318 1.00 0.36 H new ATOM 0 HB THR A 5 -5.666 5.127 -4.360 1.00 0.44 H new ATOM 0 HG1 THR A 5 -5.340 3.867 -6.348 1.00 0.51 H new ATOM 0 HG21 THR A 5 -4.764 6.076 -6.460 1.00 0.47 H new ATOM 0 HG22 THR A 5 -4.070 6.836 -5.008 1.00 0.47 H new ATOM 0 HG23 THR A 5 -3.123 5.643 -5.927 1.00 0.47 H new ATOM 80 N THR A 6 -1.659 4.108 -4.353 1.00 0.38 N ATOM 81 CA THR A 6 -0.262 4.399 -4.644 1.00 0.40 C ATOM 82 C THR A 6 0.051 4.153 -6.123 1.00 0.43 C ATOM 83 O THR A 6 1.211 3.989 -6.500 1.00 0.56 O ATOM 84 CB THR A 6 0.645 3.529 -3.780 1.00 0.49 C ATOM 85 OG1 THR A 6 0.109 2.226 -3.645 1.00 0.62 O ATOM 86 CG2 THR A 6 0.868 4.086 -2.391 1.00 0.57 C ATOM 0 H THR A 6 -1.982 3.208 -4.708 1.00 0.38 H new ATOM 0 HA THR A 6 -0.081 5.450 -4.419 1.00 0.40 H new ATOM 0 HB THR A 6 1.604 3.508 -4.299 1.00 0.49 H new ATOM 0 HG1 THR A 6 0.801 1.564 -3.855 1.00 0.62 H new ATOM 0 HG21 THR A 6 1.522 3.417 -1.831 1.00 0.57 H new ATOM 0 HG22 THR A 6 1.332 5.070 -2.464 1.00 0.57 H new ATOM 0 HG23 THR A 6 -0.089 4.173 -1.876 1.00 0.57 H new ATOM 94 N ALA A 7 -0.990 4.118 -6.954 1.00 0.54 N ATOM 95 CA ALA A 7 -0.822 3.879 -8.386 1.00 0.62 C ATOM 96 C ALA A 7 -0.396 5.146 -9.120 1.00 0.68 C ATOM 97 O ALA A 7 0.382 5.092 -10.072 1.00 1.08 O ATOM 98 CB ALA A 7 -2.111 3.334 -8.982 1.00 0.66 C ATOM 0 H ALA A 7 -1.958 4.252 -6.660 1.00 0.54 H new ATOM 0 HA ALA A 7 -0.029 3.141 -8.510 1.00 0.62 H new ATOM 0 HB1 ALA A 7 -1.973 3.160 -10.049 1.00 0.66 H new ATOM 0 HB2 ALA A 7 -2.370 2.396 -8.492 1.00 0.66 H new ATOM 0 HB3 ALA A 7 -2.914 4.055 -8.833 1.00 0.66 H new ATOM 104 N THR A 8 -0.906 6.284 -8.667 1.00 0.73 N ATOM 105 CA THR A 8 -0.575 7.571 -9.278 1.00 0.77 C ATOM 106 C THR A 8 0.877 7.927 -8.977 1.00 0.76 C ATOM 107 O THR A 8 1.627 7.096 -8.465 1.00 0.74 O ATOM 108 CB THR A 8 -1.505 8.679 -8.751 1.00 0.75 C ATOM 109 OG1 THR A 8 -0.869 9.429 -7.730 1.00 0.69 O ATOM 110 CG2 THR A 8 -2.813 8.169 -8.178 1.00 0.72 C ATOM 0 H THR A 8 -1.551 6.345 -7.879 1.00 0.73 H new ATOM 0 HA THR A 8 -0.712 7.489 -10.356 1.00 0.77 H new ATOM 0 HB THR A 8 -1.725 9.289 -9.627 1.00 0.75 H new ATOM 0 HG1 THR A 8 -0.647 8.838 -6.980 1.00 0.69 H new ATOM 0 HG21 THR A 8 -3.410 9.011 -7.829 1.00 0.72 H new ATOM 0 HG22 THR A 8 -3.362 7.630 -8.950 1.00 0.72 H new ATOM 0 HG23 THR A 8 -2.608 7.499 -7.343 1.00 0.72 H new ATOM 118 N SER A 9 1.270 9.169 -9.258 1.00 0.81 N ATOM 119 CA SER A 9 2.631 9.592 -8.962 1.00 0.85 C ATOM 120 C SER A 9 2.773 9.662 -7.446 1.00 0.77 C ATOM 121 O SER A 9 3.447 8.824 -6.851 1.00 0.76 O ATOM 122 CB SER A 9 2.957 10.933 -9.630 1.00 0.95 C ATOM 123 OG SER A 9 3.763 11.745 -8.792 1.00 1.46 O ATOM 0 H SER A 9 0.677 9.883 -9.681 1.00 0.81 H new ATOM 0 HA SER A 9 3.346 8.876 -9.366 1.00 0.85 H new ATOM 0 HB2 SER A 9 3.473 10.755 -10.573 1.00 0.95 H new ATOM 0 HB3 SER A 9 2.032 11.458 -9.867 1.00 0.95 H new ATOM 0 HG SER A 9 3.956 12.592 -9.245 1.00 1.46 H new ATOM 129 N PRO A 10 2.091 10.620 -6.783 1.00 0.76 N ATOM 130 CA PRO A 10 2.106 10.715 -5.334 1.00 0.73 C ATOM 131 C PRO A 10 1.010 9.836 -4.753 1.00 0.62 C ATOM 132 O PRO A 10 0.156 9.343 -5.489 1.00 0.68 O ATOM 133 CB PRO A 10 1.790 12.180 -5.085 1.00 0.81 C ATOM 134 CG PRO A 10 0.888 12.566 -6.213 1.00 0.85 C ATOM 135 CD PRO A 10 1.208 11.647 -7.373 1.00 0.80 C ATOM 0 HA PRO A 10 3.045 10.394 -4.882 1.00 0.73 H new ATOM 0 HB2 PRO A 10 1.302 12.322 -4.121 1.00 0.81 H new ATOM 0 HB3 PRO A 10 2.696 12.786 -5.077 1.00 0.81 H new ATOM 0 HG2 PRO A 10 -0.158 12.468 -5.921 1.00 0.85 H new ATOM 0 HG3 PRO A 10 1.045 13.608 -6.492 1.00 0.85 H new ATOM 0 HD2 PRO A 10 0.305 11.204 -7.792 1.00 0.80 H new ATOM 0 HD3 PRO A 10 1.704 12.183 -8.182 1.00 0.80 H new ATOM 143 N ILE A 11 1.016 9.639 -3.447 1.00 0.62 N ATOM 144 CA ILE A 11 -0.004 8.819 -2.823 1.00 0.55 C ATOM 145 C ILE A 11 -1.202 9.657 -2.401 1.00 0.56 C ATOM 146 O ILE A 11 -1.052 10.704 -1.770 1.00 0.80 O ATOM 147 CB ILE A 11 0.538 8.061 -1.609 1.00 0.74 C ATOM 148 CG1 ILE A 11 1.058 9.030 -0.554 1.00 0.86 C ATOM 149 CG2 ILE A 11 1.629 7.091 -2.030 1.00 1.62 C ATOM 150 CD1 ILE A 11 1.596 8.327 0.666 1.00 0.92 C ATOM 0 H ILE A 11 1.706 10.030 -2.806 1.00 0.62 H new ATOM 0 HA ILE A 11 -0.320 8.093 -3.572 1.00 0.55 H new ATOM 0 HB ILE A 11 -0.280 7.489 -1.170 1.00 0.74 H new ATOM 0 HG12 ILE A 11 1.844 9.647 -0.989 1.00 0.86 H new ATOM 0 HG13 ILE A 11 0.253 9.702 -0.256 1.00 0.86 H new ATOM 0 HG21 ILE A 11 2.003 6.561 -1.154 1.00 1.62 H new ATOM 0 HG22 ILE A 11 1.223 6.373 -2.742 1.00 1.62 H new ATOM 0 HG23 ILE A 11 2.446 7.642 -2.496 1.00 1.62 H new ATOM 0 HD11 ILE A 11 1.953 9.066 1.384 1.00 0.92 H new ATOM 0 HD12 ILE A 11 0.805 7.731 1.121 1.00 0.92 H new ATOM 0 HD13 ILE A 11 2.420 7.675 0.376 1.00 0.92 H new ATOM 162 N SER A 12 -2.390 9.189 -2.756 1.00 0.46 N ATOM 163 CA SER A 12 -3.621 9.893 -2.419 1.00 0.57 C ATOM 164 C SER A 12 -4.731 8.905 -2.083 1.00 0.48 C ATOM 165 O SER A 12 -4.504 7.697 -2.032 1.00 0.53 O ATOM 166 CB SER A 12 -4.054 10.792 -3.579 1.00 0.73 C ATOM 167 OG SER A 12 -3.561 10.304 -4.815 1.00 0.75 O ATOM 0 H SER A 12 -2.529 8.324 -3.278 1.00 0.46 H new ATOM 0 HA SER A 12 -3.431 10.513 -1.543 1.00 0.57 H new ATOM 0 HB2 SER A 12 -5.142 10.847 -3.614 1.00 0.73 H new ATOM 0 HB3 SER A 12 -3.689 11.806 -3.413 1.00 0.73 H new ATOM 0 HG SER A 12 -3.853 10.895 -5.540 1.00 0.75 H new ATOM 173 N ALA A 13 -5.932 9.424 -1.856 1.00 0.48 N ATOM 174 CA ALA A 13 -7.073 8.581 -1.527 1.00 0.44 C ATOM 175 C ALA A 13 -8.329 9.053 -2.249 1.00 0.54 C ATOM 176 O ALA A 13 -8.634 10.245 -2.272 1.00 0.64 O ATOM 177 CB ALA A 13 -7.299 8.562 -0.022 1.00 0.45 C ATOM 0 H ALA A 13 -6.140 10.422 -1.894 1.00 0.48 H new ATOM 0 HA ALA A 13 -6.854 7.567 -1.862 1.00 0.44 H new ATOM 0 HB1 ALA A 13 -8.155 7.928 0.209 1.00 0.45 H new ATOM 0 HB2 ALA A 13 -6.412 8.169 0.474 1.00 0.45 H new ATOM 0 HB3 ALA A 13 -7.492 9.575 0.330 1.00 0.45 H new ATOM 183 N VAL A 14 -9.054 8.109 -2.838 1.00 0.59 N ATOM 184 CA VAL A 14 -10.278 8.425 -3.561 1.00 0.73 C ATOM 185 C VAL A 14 -11.455 7.629 -3.015 1.00 0.58 C ATOM 186 O VAL A 14 -11.327 6.907 -2.029 1.00 0.50 O ATOM 187 CB VAL A 14 -10.134 8.133 -5.071 1.00 0.95 C ATOM 188 CG1 VAL A 14 -10.463 6.677 -5.380 1.00 0.91 C ATOM 189 CG2 VAL A 14 -11.012 9.068 -5.888 1.00 1.21 C ATOM 0 H VAL A 14 -8.814 7.118 -2.828 1.00 0.59 H new ATOM 0 HA VAL A 14 -10.462 9.490 -3.421 1.00 0.73 H new ATOM 0 HB VAL A 14 -9.095 8.310 -5.349 1.00 0.95 H new ATOM 0 HG11 VAL A 14 -10.354 6.498 -6.450 1.00 0.91 H new ATOM 0 HG12 VAL A 14 -9.782 6.026 -4.832 1.00 0.91 H new ATOM 0 HG13 VAL A 14 -11.489 6.464 -5.080 1.00 0.91 H new ATOM 0 HG21 VAL A 14 -10.894 8.844 -6.948 1.00 1.21 H new ATOM 0 HG22 VAL A 14 -12.055 8.931 -5.602 1.00 1.21 H new ATOM 0 HG23 VAL A 14 -10.717 10.100 -5.700 1.00 1.21 H new ATOM 199 N THR A 15 -12.592 7.754 -3.681 1.00 0.74 N ATOM 200 CA THR A 15 -13.791 7.044 -3.291 1.00 0.65 C ATOM 201 C THR A 15 -14.060 5.900 -4.265 1.00 0.60 C ATOM 202 O THR A 15 -14.384 6.127 -5.431 1.00 0.81 O ATOM 203 CB THR A 15 -14.974 8.010 -3.260 1.00 0.78 C ATOM 204 OG1 THR A 15 -14.932 8.821 -2.099 1.00 1.09 O ATOM 205 CG2 THR A 15 -16.313 7.316 -3.288 1.00 0.96 C ATOM 0 H THR A 15 -12.706 8.348 -4.502 1.00 0.74 H new ATOM 0 HA THR A 15 -13.654 6.624 -2.294 1.00 0.65 H new ATOM 0 HB THR A 15 -14.877 8.612 -4.164 1.00 0.78 H new ATOM 0 HG1 THR A 15 -15.697 9.433 -2.100 1.00 1.09 H new ATOM 0 HG21 THR A 15 -17.109 8.060 -3.264 1.00 0.96 H new ATOM 0 HG22 THR A 15 -16.397 6.724 -4.199 1.00 0.96 H new ATOM 0 HG23 THR A 15 -16.402 6.661 -2.421 1.00 0.96 H new ATOM 213 N CYS A 16 -13.918 4.672 -3.782 1.00 0.51 N ATOM 214 CA CYS A 16 -14.141 3.494 -4.614 1.00 0.58 C ATOM 215 C CYS A 16 -15.548 3.509 -5.208 1.00 0.69 C ATOM 216 O CYS A 16 -16.525 3.759 -4.502 1.00 0.78 O ATOM 217 CB CYS A 16 -13.924 2.203 -3.815 1.00 0.61 C ATOM 218 SG CYS A 16 -12.618 2.307 -2.541 1.00 0.87 S ATOM 0 H CYS A 16 -13.650 4.465 -2.820 1.00 0.51 H new ATOM 0 HA CYS A 16 -13.415 3.523 -5.427 1.00 0.58 H new ATOM 0 HB2 CYS A 16 -14.862 1.927 -3.333 1.00 0.61 H new ATOM 0 HB3 CYS A 16 -13.674 1.400 -4.508 1.00 0.61 H new ATOM 223 N PRO A 17 -15.671 3.235 -6.519 1.00 0.94 N ATOM 224 CA PRO A 17 -16.968 3.216 -7.202 1.00 1.18 C ATOM 225 C PRO A 17 -17.876 2.120 -6.658 1.00 1.19 C ATOM 226 O PRO A 17 -17.458 1.334 -5.810 1.00 1.47 O ATOM 227 CB PRO A 17 -16.604 2.937 -8.665 1.00 1.58 C ATOM 228 CG PRO A 17 -15.253 2.312 -8.618 1.00 1.60 C ATOM 229 CD PRO A 17 -14.559 2.917 -7.432 1.00 1.18 C ATOM 0 HA PRO A 17 -17.519 4.146 -7.065 1.00 1.18 H new ATOM 0 HB2 PRO A 17 -17.330 2.271 -9.131 1.00 1.58 H new ATOM 0 HB3 PRO A 17 -16.593 3.856 -9.250 1.00 1.58 H new ATOM 0 HG2 PRO A 17 -15.327 1.229 -8.516 1.00 1.60 H new ATOM 0 HG3 PRO A 17 -14.700 2.509 -9.536 1.00 1.60 H new ATOM 0 HD2 PRO A 17 -13.853 2.220 -6.980 1.00 1.18 H new ATOM 0 HD3 PRO A 17 -13.995 3.809 -7.707 1.00 1.18 H new ATOM 237 N PRO A 18 -19.134 2.051 -7.134 1.00 1.45 N ATOM 238 CA PRO A 18 -20.090 1.035 -6.681 1.00 1.69 C ATOM 239 C PRO A 18 -19.602 -0.379 -6.980 1.00 1.40 C ATOM 240 O PRO A 18 -20.159 -1.077 -7.827 1.00 1.98 O ATOM 241 CB PRO A 18 -21.364 1.346 -7.478 1.00 2.28 C ATOM 242 CG PRO A 18 -20.910 2.172 -8.633 1.00 2.50 C ATOM 243 CD PRO A 18 -19.723 2.949 -8.142 1.00 2.02 C ATOM 0 HA PRO A 18 -20.239 1.068 -5.602 1.00 1.69 H new ATOM 0 HB2 PRO A 18 -21.851 0.431 -7.815 1.00 2.28 H new ATOM 0 HB3 PRO A 18 -22.088 1.886 -6.868 1.00 2.28 H new ATOM 0 HG2 PRO A 18 -20.641 1.543 -9.481 1.00 2.50 H new ATOM 0 HG3 PRO A 18 -21.702 2.841 -8.970 1.00 2.50 H new ATOM 0 HD2 PRO A 18 -19.022 3.167 -8.948 1.00 2.02 H new ATOM 0 HD3 PRO A 18 -20.017 3.905 -7.708 1.00 2.02 H new ATOM 251 N GLY A 19 -18.552 -0.790 -6.277 1.00 1.16 N ATOM 252 CA GLY A 19 -17.992 -2.112 -6.474 1.00 1.36 C ATOM 253 C GLY A 19 -17.065 -2.519 -5.346 1.00 1.17 C ATOM 254 O GLY A 19 -17.090 -3.666 -4.899 1.00 1.25 O ATOM 0 H GLY A 19 -18.078 -0.227 -5.571 1.00 1.16 H new ATOM 0 HA2 GLY A 19 -18.801 -2.838 -6.556 1.00 1.36 H new ATOM 0 HA3 GLY A 19 -17.445 -2.136 -7.417 1.00 1.36 H new ATOM 258 N GLU A 20 -16.243 -1.579 -4.879 1.00 0.95 N ATOM 259 CA GLU A 20 -15.311 -1.858 -3.794 1.00 0.78 C ATOM 260 C GLU A 20 -15.661 -1.044 -2.559 1.00 0.71 C ATOM 261 O GLU A 20 -15.971 0.144 -2.644 1.00 0.77 O ATOM 262 CB GLU A 20 -13.877 -1.554 -4.223 1.00 0.73 C ATOM 263 CG GLU A 20 -13.591 -1.871 -5.683 1.00 0.92 C ATOM 264 CD GLU A 20 -13.401 -0.625 -6.525 1.00 1.59 C ATOM 265 OE1 GLU A 20 -14.414 0.023 -6.863 1.00 2.30 O ATOM 266 OE2 GLU A 20 -12.240 -0.296 -6.846 1.00 2.27 O ATOM 0 H GLU A 20 -16.206 -0.624 -5.235 1.00 0.95 H new ATOM 0 HA GLU A 20 -15.390 -2.917 -3.550 1.00 0.78 H new ATOM 0 HB2 GLU A 20 -13.670 -0.499 -4.043 1.00 0.73 H new ATOM 0 HB3 GLU A 20 -13.192 -2.125 -3.596 1.00 0.73 H new ATOM 0 HG2 GLU A 20 -12.695 -2.489 -5.748 1.00 0.92 H new ATOM 0 HG3 GLU A 20 -14.413 -2.459 -6.091 1.00 0.92 H new ATOM 273 N ASN A 21 -15.607 -1.701 -1.413 1.00 0.66 N ATOM 274 CA ASN A 21 -15.913 -1.062 -0.142 1.00 0.69 C ATOM 275 C ASN A 21 -14.742 -1.187 0.827 1.00 0.59 C ATOM 276 O ASN A 21 -14.655 -0.450 1.809 1.00 0.67 O ATOM 277 CB ASN A 21 -17.162 -1.681 0.469 1.00 0.85 C ATOM 278 CG ASN A 21 -18.311 -0.706 0.568 1.00 1.01 C ATOM 279 OD1 ASN A 21 -18.198 0.456 0.179 1.00 1.02 O ATOM 280 ND2 ASN A 21 -19.429 -1.181 1.094 1.00 1.17 N ATOM 0 H ASN A 21 -15.352 -2.686 -1.336 1.00 0.66 H new ATOM 0 HA ASN A 21 -16.093 -0.003 -0.328 1.00 0.69 H new ATOM 0 HB2 ASN A 21 -17.469 -2.537 -0.132 1.00 0.85 H new ATOM 0 HB3 ASN A 21 -16.925 -2.059 1.464 1.00 0.85 H new ATOM 0 HD21 ASN A 21 -20.244 -0.576 1.191 1.00 1.17 H new ATOM 0 HD22 ASN A 21 -19.475 -2.152 1.403 1.00 1.17 H new ATOM 287 N LEU A 22 -13.848 -2.133 0.552 1.00 0.49 N ATOM 288 CA LEU A 22 -12.696 -2.363 1.401 1.00 0.45 C ATOM 289 C LEU A 22 -11.419 -1.835 0.757 1.00 0.39 C ATOM 290 O LEU A 22 -11.363 -1.621 -0.452 1.00 0.44 O ATOM 291 CB LEU A 22 -12.554 -3.855 1.673 1.00 0.47 C ATOM 292 CG LEU A 22 -13.826 -4.550 2.160 1.00 0.61 C ATOM 293 CD1 LEU A 22 -13.793 -6.027 1.804 1.00 1.11 C ATOM 294 CD2 LEU A 22 -13.992 -4.366 3.660 1.00 1.21 C ATOM 0 H LEU A 22 -13.905 -2.752 -0.257 1.00 0.49 H new ATOM 0 HA LEU A 22 -12.850 -1.827 2.338 1.00 0.45 H new ATOM 0 HB2 LEU A 22 -12.218 -4.345 0.759 1.00 0.47 H new ATOM 0 HB3 LEU A 22 -11.772 -4.000 2.418 1.00 0.47 H new ATOM 0 HG LEU A 22 -14.682 -4.094 1.661 1.00 0.61 H new ATOM 0 HD11 LEU A 22 -14.705 -6.507 2.158 1.00 1.11 H new ATOM 0 HD12 LEU A 22 -13.720 -6.139 0.722 1.00 1.11 H new ATOM 0 HD13 LEU A 22 -12.930 -6.496 2.276 1.00 1.11 H new ATOM 0 HD21 LEU A 22 -14.902 -4.867 3.989 1.00 1.21 H new ATOM 0 HD22 LEU A 22 -13.134 -4.796 4.176 1.00 1.21 H new ATOM 0 HD23 LEU A 22 -14.059 -3.303 3.891 1.00 1.21 H new ATOM 306 N CYS A 23 -10.394 -1.643 1.577 1.00 0.38 N ATOM 307 CA CYS A 23 -9.106 -1.156 1.099 1.00 0.38 C ATOM 308 C CYS A 23 -8.054 -2.249 1.238 1.00 0.39 C ATOM 309 O CYS A 23 -8.302 -3.270 1.877 1.00 0.45 O ATOM 310 CB CYS A 23 -8.678 0.082 1.890 1.00 0.40 C ATOM 311 SG CYS A 23 -10.028 1.257 2.241 1.00 0.39 S ATOM 0 H CYS A 23 -10.430 -1.818 2.581 1.00 0.38 H new ATOM 0 HA CYS A 23 -9.203 -0.884 0.048 1.00 0.38 H new ATOM 0 HB2 CYS A 23 -8.238 -0.239 2.834 1.00 0.40 H new ATOM 0 HB3 CYS A 23 -7.897 0.601 1.334 1.00 0.40 H new ATOM 316 N TYR A 24 -6.880 -2.040 0.649 1.00 0.40 N ATOM 317 CA TYR A 24 -5.815 -3.032 0.739 1.00 0.42 C ATOM 318 C TYR A 24 -4.437 -2.386 0.804 1.00 0.41 C ATOM 319 O TYR A 24 -4.188 -1.344 0.192 1.00 0.43 O ATOM 320 CB TYR A 24 -5.889 -4.027 -0.430 1.00 0.45 C ATOM 321 CG TYR A 24 -5.289 -3.537 -1.740 1.00 0.45 C ATOM 322 CD1 TYR A 24 -3.918 -3.312 -1.877 1.00 0.86 C ATOM 323 CD2 TYR A 24 -6.097 -3.320 -2.849 1.00 0.89 C ATOM 324 CE1 TYR A 24 -3.381 -2.886 -3.076 1.00 0.88 C ATOM 325 CE2 TYR A 24 -5.565 -2.891 -4.050 1.00 0.92 C ATOM 326 CZ TYR A 24 -4.207 -2.676 -4.158 1.00 0.53 C ATOM 327 OH TYR A 24 -3.675 -2.252 -5.354 1.00 0.59 O ATOM 0 H TYR A 24 -6.644 -1.205 0.112 1.00 0.40 H new ATOM 0 HA TYR A 24 -5.966 -3.578 1.670 1.00 0.42 H new ATOM 0 HB2 TYR A 24 -5.380 -4.945 -0.137 1.00 0.45 H new ATOM 0 HB3 TYR A 24 -6.934 -4.283 -0.602 1.00 0.45 H new ATOM 0 HD1 TYR A 24 -3.266 -3.474 -1.031 1.00 0.86 H new ATOM 0 HD2 TYR A 24 -7.161 -3.490 -2.771 1.00 0.89 H new ATOM 0 HE1 TYR A 24 -2.318 -2.718 -3.165 1.00 0.88 H new ATOM 0 HE2 TYR A 24 -6.210 -2.725 -4.900 1.00 0.92 H new ATOM 0 HH TYR A 24 -4.392 -2.153 -6.014 1.00 0.59 H new ATOM 337 N ARG A 25 -3.545 -3.037 1.543 1.00 0.42 N ATOM 338 CA ARG A 25 -2.173 -2.575 1.704 1.00 0.43 C ATOM 339 C ARG A 25 -1.217 -3.753 1.552 1.00 0.45 C ATOM 340 O ARG A 25 -1.171 -4.637 2.408 1.00 0.50 O ATOM 341 CB ARG A 25 -1.991 -1.922 3.077 1.00 0.49 C ATOM 342 CG ARG A 25 -1.164 -0.648 3.044 1.00 0.92 C ATOM 343 CD ARG A 25 -0.448 -0.416 4.365 1.00 1.08 C ATOM 344 NE ARG A 25 -1.351 -0.542 5.506 1.00 1.37 N ATOM 345 CZ ARG A 25 -1.042 -0.159 6.743 1.00 1.82 C ATOM 346 NH1 ARG A 25 0.143 0.379 7.002 1.00 2.25 N ATOM 347 NH2 ARG A 25 -1.922 -0.312 7.723 1.00 2.62 N ATOM 0 H ARG A 25 -3.754 -3.899 2.047 1.00 0.42 H new ATOM 0 HA ARG A 25 -1.954 -1.833 0.936 1.00 0.43 H new ATOM 0 HB2 ARG A 25 -2.972 -1.697 3.495 1.00 0.49 H new ATOM 0 HB3 ARG A 25 -1.515 -2.636 3.749 1.00 0.49 H new ATOM 0 HG2 ARG A 25 -0.433 -0.708 2.238 1.00 0.92 H new ATOM 0 HG3 ARG A 25 -1.811 0.202 2.825 1.00 0.92 H new ATOM 0 HD2 ARG A 25 0.367 -1.133 4.467 1.00 1.08 H new ATOM 0 HD3 ARG A 25 -0.000 0.578 4.365 1.00 1.08 H new ATOM 0 HE ARG A 25 -2.273 -0.947 5.346 1.00 1.37 H new ATOM 0 HH11 ARG A 25 0.823 0.501 6.251 1.00 2.25 H new ATOM 0 HH12 ARG A 25 0.374 0.671 7.952 1.00 2.25 H new ATOM 0 HH21 ARG A 25 -2.835 -0.723 7.529 1.00 2.62 H new ATOM 0 HH22 ARG A 25 -1.686 -0.019 8.671 1.00 2.62 H new ATOM 361 N LYS A 26 -0.466 -3.775 0.457 1.00 0.43 N ATOM 362 CA LYS A 26 0.470 -4.869 0.206 1.00 0.47 C ATOM 363 C LYS A 26 1.840 -4.574 0.795 1.00 0.45 C ATOM 364 O LYS A 26 2.278 -3.424 0.834 1.00 0.44 O ATOM 365 CB LYS A 26 0.601 -5.133 -1.293 1.00 0.52 C ATOM 366 CG LYS A 26 1.358 -6.409 -1.620 1.00 0.58 C ATOM 367 CD LYS A 26 2.073 -6.305 -2.957 1.00 1.04 C ATOM 368 CE LYS A 26 2.120 -7.646 -3.669 1.00 1.70 C ATOM 369 NZ LYS A 26 1.074 -7.753 -4.723 1.00 2.29 N ATOM 0 H LYS A 26 -0.485 -3.056 -0.266 1.00 0.43 H new ATOM 0 HA LYS A 26 0.070 -5.758 0.693 1.00 0.47 H new ATOM 0 HB2 LYS A 26 -0.395 -5.188 -1.733 1.00 0.52 H new ATOM 0 HB3 LYS A 26 1.109 -4.289 -1.759 1.00 0.52 H new ATOM 0 HG2 LYS A 26 2.084 -6.615 -0.833 1.00 0.58 H new ATOM 0 HG3 LYS A 26 0.664 -7.250 -1.641 1.00 0.58 H new ATOM 0 HD2 LYS A 26 1.565 -5.575 -3.587 1.00 1.04 H new ATOM 0 HD3 LYS A 26 3.088 -5.939 -2.801 1.00 1.04 H new ATOM 0 HE2 LYS A 26 3.103 -7.784 -4.118 1.00 1.70 H new ATOM 0 HE3 LYS A 26 1.986 -8.447 -2.942 1.00 1.70 H new ATOM 0 HZ1 LYS A 26 1.344 -8.489 -5.406 1.00 2.29 H new ATOM 0 HZ2 LYS A 26 0.164 -8.003 -4.285 1.00 2.29 H new ATOM 0 HZ3 LYS A 26 0.982 -6.841 -5.215 1.00 2.29 H new ATOM 383 N MET A 27 2.514 -5.624 1.250 1.00 0.48 N ATOM 384 CA MET A 27 3.838 -5.478 1.835 1.00 0.48 C ATOM 385 C MET A 27 4.712 -6.698 1.562 1.00 0.52 C ATOM 386 O MET A 27 4.293 -7.839 1.756 1.00 0.58 O ATOM 387 CB MET A 27 3.733 -5.245 3.338 1.00 0.52 C ATOM 388 CG MET A 27 3.203 -3.868 3.704 1.00 0.53 C ATOM 389 SD MET A 27 1.496 -3.910 4.287 1.00 1.14 S ATOM 390 CE MET A 27 1.727 -3.596 6.035 1.00 1.80 C ATOM 0 H MET A 27 2.165 -6.582 1.225 1.00 0.48 H new ATOM 0 HA MET A 27 4.308 -4.613 1.367 1.00 0.48 H new ATOM 0 HB2 MET A 27 3.080 -6.003 3.770 1.00 0.52 H new ATOM 0 HB3 MET A 27 4.717 -5.378 3.788 1.00 0.52 H new ATOM 0 HG2 MET A 27 3.836 -3.434 4.478 1.00 0.53 H new ATOM 0 HG3 MET A 27 3.269 -3.215 2.834 1.00 0.53 H new ATOM 0 HE1 MET A 27 0.869 -3.047 6.423 1.00 1.80 H new ATOM 0 HE2 MET A 27 1.822 -4.543 6.565 1.00 1.80 H new ATOM 0 HE3 MET A 27 2.632 -3.006 6.182 1.00 1.80 H new ATOM 400 N TRP A 28 5.936 -6.435 1.124 1.00 0.52 N ATOM 401 CA TRP A 28 6.909 -7.500 0.831 1.00 0.57 C ATOM 402 C TRP A 28 8.281 -6.889 0.575 1.00 0.58 C ATOM 403 O TRP A 28 8.429 -6.034 -0.296 1.00 0.98 O ATOM 404 CB TRP A 28 6.467 -8.345 -0.369 1.00 0.62 C ATOM 405 CG TRP A 28 6.407 -7.584 -1.652 1.00 0.65 C ATOM 406 CD1 TRP A 28 6.035 -6.290 -1.804 1.00 0.72 C ATOM 407 CD2 TRP A 28 6.730 -8.069 -2.962 1.00 0.87 C ATOM 408 NE1 TRP A 28 6.096 -5.931 -3.129 1.00 0.77 N ATOM 409 CE2 TRP A 28 6.523 -7.005 -3.859 1.00 0.86 C ATOM 410 CE3 TRP A 28 7.173 -9.296 -3.465 1.00 1.24 C ATOM 411 CZ2 TRP A 28 6.743 -7.127 -5.227 1.00 1.11 C ATOM 412 CZ3 TRP A 28 7.391 -9.418 -4.825 1.00 1.54 C ATOM 413 CH2 TRP A 28 7.177 -8.338 -5.692 1.00 1.45 C ATOM 0 H TRP A 28 6.288 -5.492 0.961 1.00 0.52 H new ATOM 0 HA TRP A 28 6.965 -8.160 1.697 1.00 0.57 H new ATOM 0 HB2 TRP A 28 7.156 -9.182 -0.486 1.00 0.62 H new ATOM 0 HB3 TRP A 28 5.484 -8.768 -0.162 1.00 0.62 H new ATOM 0 HD1 TRP A 28 5.734 -5.635 -1.000 1.00 0.72 H new ATOM 0 HE1 TRP A 28 5.861 -5.013 -3.506 1.00 0.77 H new ATOM 0 HE3 TRP A 28 7.342 -10.133 -2.804 1.00 1.24 H new ATOM 0 HZ2 TRP A 28 6.577 -6.296 -5.897 1.00 1.11 H new ATOM 0 HZ3 TRP A 28 7.732 -10.361 -5.226 1.00 1.54 H new ATOM 0 HH2 TRP A 28 7.358 -8.464 -6.749 1.00 1.45 H new ATOM 424 N CYS A 29 9.274 -7.282 1.369 1.00 0.44 N ATOM 425 CA CYS A 29 10.604 -6.703 1.243 1.00 0.42 C ATOM 426 C CYS A 29 11.187 -6.802 -0.152 1.00 0.56 C ATOM 427 O CYS A 29 11.571 -7.880 -0.607 1.00 0.74 O ATOM 428 CB CYS A 29 11.613 -7.312 2.222 1.00 0.50 C ATOM 429 SG CYS A 29 11.249 -7.024 3.984 1.00 0.66 S ATOM 0 H CYS A 29 9.183 -7.990 2.097 1.00 0.44 H new ATOM 0 HA CYS A 29 10.445 -5.651 1.482 1.00 0.42 H new ATOM 0 HB2 CYS A 29 11.662 -8.387 2.048 1.00 0.50 H new ATOM 0 HB3 CYS A 29 12.601 -6.908 2.000 1.00 0.50 H new ATOM 434 N ASP A 30 11.349 -5.647 -0.783 1.00 0.61 N ATOM 435 CA ASP A 30 12.001 -5.589 -2.073 1.00 0.82 C ATOM 436 C ASP A 30 13.466 -5.810 -1.781 1.00 0.76 C ATOM 437 O ASP A 30 13.931 -5.402 -0.701 1.00 0.61 O ATOM 438 CB ASP A 30 11.781 -4.247 -2.778 1.00 0.96 C ATOM 439 CG ASP A 30 11.886 -3.067 -1.837 1.00 0.98 C ATOM 440 OD1 ASP A 30 12.841 -3.033 -1.037 1.00 1.47 O ATOM 441 OD2 ASP A 30 11.011 -2.180 -1.898 1.00 1.56 O ATOM 0 H ASP A 30 11.038 -4.746 -0.421 1.00 0.61 H new ATOM 0 HA ASP A 30 11.593 -6.338 -2.752 1.00 0.82 H new ATOM 0 HB2 ASP A 30 12.515 -4.136 -3.576 1.00 0.96 H new ATOM 0 HB3 ASP A 30 10.797 -4.245 -3.248 1.00 0.96 H new ATOM 446 N ALA A 31 14.164 -6.487 -2.696 1.00 0.96 N ATOM 447 CA ALA A 31 15.574 -6.859 -2.515 1.00 1.03 C ATOM 448 C ALA A 31 16.401 -5.811 -1.775 1.00 0.90 C ATOM 449 O ALA A 31 17.435 -5.359 -2.263 1.00 1.01 O ATOM 450 CB ALA A 31 16.204 -7.156 -3.868 1.00 1.29 C ATOM 0 H ALA A 31 13.769 -6.794 -3.585 1.00 0.96 H new ATOM 0 HA ALA A 31 15.578 -7.748 -1.885 1.00 1.03 H new ATOM 0 HB1 ALA A 31 17.250 -7.431 -3.730 1.00 1.29 H new ATOM 0 HB2 ALA A 31 15.672 -7.979 -4.344 1.00 1.29 H new ATOM 0 HB3 ALA A 31 16.143 -6.270 -4.500 1.00 1.29 H new ATOM 456 N PHE A 32 15.944 -5.473 -0.571 1.00 0.75 N ATOM 457 CA PHE A 32 16.617 -4.538 0.299 1.00 0.76 C ATOM 458 C PHE A 32 15.933 -4.500 1.673 1.00 0.75 C ATOM 459 O PHE A 32 15.953 -3.470 2.344 1.00 1.01 O ATOM 460 CB PHE A 32 16.670 -3.144 -0.319 1.00 0.78 C ATOM 461 CG PHE A 32 18.076 -2.675 -0.624 1.00 0.97 C ATOM 462 CD1 PHE A 32 19.059 -3.576 -1.008 1.00 1.73 C ATOM 463 CD2 PHE A 32 18.414 -1.335 -0.530 1.00 1.44 C ATOM 464 CE1 PHE A 32 20.342 -3.150 -1.292 1.00 1.91 C ATOM 465 CE2 PHE A 32 19.696 -0.903 -0.812 1.00 1.56 C ATOM 466 CZ PHE A 32 20.661 -1.811 -1.194 1.00 1.39 C ATOM 0 H PHE A 32 15.083 -5.852 -0.176 1.00 0.75 H new ATOM 0 HA PHE A 32 17.644 -4.878 0.431 1.00 0.76 H new ATOM 0 HB2 PHE A 32 16.086 -3.140 -1.239 1.00 0.78 H new ATOM 0 HB3 PHE A 32 16.198 -2.435 0.361 1.00 0.78 H new ATOM 0 HD1 PHE A 32 18.817 -4.626 -1.086 1.00 1.73 H new ATOM 0 HD2 PHE A 32 17.664 -0.617 -0.232 1.00 1.44 H new ATOM 0 HE1 PHE A 32 21.095 -3.864 -1.591 1.00 1.91 H new ATOM 0 HE2 PHE A 32 19.942 0.146 -0.733 1.00 1.56 H new ATOM 0 HZ PHE A 32 21.663 -1.475 -1.416 1.00 1.39 H new ATOM 476 N CYS A 33 15.316 -5.625 2.086 1.00 0.63 N ATOM 477 CA CYS A 33 14.623 -5.704 3.380 1.00 0.65 C ATOM 478 C CYS A 33 15.415 -5.001 4.488 1.00 0.83 C ATOM 479 O CYS A 33 14.838 -4.537 5.470 1.00 1.08 O ATOM 480 CB CYS A 33 14.339 -7.165 3.744 1.00 0.72 C ATOM 481 SG CYS A 33 12.999 -7.398 4.969 1.00 0.84 S ATOM 0 H CYS A 33 15.285 -6.487 1.542 1.00 0.63 H new ATOM 0 HA CYS A 33 13.671 -5.181 3.285 1.00 0.65 H new ATOM 0 HB2 CYS A 33 14.081 -7.709 2.835 1.00 0.72 H new ATOM 0 HB3 CYS A 33 15.253 -7.613 4.135 1.00 0.72 H new ATOM 486 N SER A 34 16.732 -4.897 4.310 1.00 0.85 N ATOM 487 CA SER A 34 17.581 -4.216 5.281 1.00 1.04 C ATOM 488 C SER A 34 17.443 -2.700 5.125 1.00 1.07 C ATOM 489 O SER A 34 17.229 -1.981 6.101 1.00 1.25 O ATOM 490 CB SER A 34 19.043 -4.632 5.097 1.00 1.21 C ATOM 491 OG SER A 34 19.140 -5.883 4.439 1.00 1.93 O ATOM 0 H SER A 34 17.231 -5.275 3.504 1.00 0.85 H new ATOM 0 HA SER A 34 17.262 -4.501 6.284 1.00 1.04 H new ATOM 0 HB2 SER A 34 19.570 -3.872 4.520 1.00 1.21 H new ATOM 0 HB3 SER A 34 19.533 -4.690 6.069 1.00 1.21 H new ATOM 0 HG SER A 34 20.084 -6.124 4.333 1.00 1.93 H new ATOM 497 N SER A 35 17.552 -2.226 3.883 1.00 0.99 N ATOM 498 CA SER A 35 17.423 -0.800 3.580 1.00 1.03 C ATOM 499 C SER A 35 16.001 -0.491 3.113 1.00 0.91 C ATOM 500 O SER A 35 15.171 -0.025 3.894 1.00 1.04 O ATOM 501 CB SER A 35 18.434 -0.389 2.508 1.00 1.10 C ATOM 502 OG SER A 35 19.616 0.131 3.093 1.00 1.58 O ATOM 0 H SER A 35 17.730 -2.812 3.067 1.00 0.99 H new ATOM 0 HA SER A 35 17.629 -0.229 4.486 1.00 1.03 H new ATOM 0 HB2 SER A 35 18.680 -1.250 1.887 1.00 1.10 H new ATOM 0 HB3 SER A 35 17.989 0.360 1.852 1.00 1.10 H new ATOM 0 HG SER A 35 20.246 0.385 2.387 1.00 1.58 H new ATOM 508 N ARG A 36 15.714 -0.784 1.844 1.00 0.76 N ATOM 509 CA ARG A 36 14.382 -0.567 1.297 1.00 0.68 C ATOM 510 C ARG A 36 13.432 -1.565 1.944 1.00 0.63 C ATOM 511 O ARG A 36 12.785 -1.237 2.940 1.00 0.79 O ATOM 512 CB ARG A 36 14.396 -0.716 -0.226 1.00 0.65 C ATOM 513 CG ARG A 36 15.552 0.016 -0.890 1.00 0.86 C ATOM 514 CD ARG A 36 15.099 1.290 -1.583 1.00 1.47 C ATOM 515 NE ARG A 36 16.206 2.222 -1.789 1.00 1.99 N ATOM 516 CZ ARG A 36 17.107 2.100 -2.760 1.00 2.53 C ATOM 517 NH1 ARG A 36 17.034 1.092 -3.621 1.00 2.87 N ATOM 518 NH2 ARG A 36 18.085 2.988 -2.873 1.00 3.28 N ATOM 0 H ARG A 36 16.386 -1.171 1.181 1.00 0.76 H new ATOM 0 HA ARG A 36 14.045 0.446 1.516 1.00 0.68 H new ATOM 0 HB2 ARG A 36 14.451 -1.774 -0.480 1.00 0.65 H new ATOM 0 HB3 ARG A 36 13.456 -0.339 -0.630 1.00 0.65 H new ATOM 0 HG2 ARG A 36 16.305 0.260 -0.140 1.00 0.86 H new ATOM 0 HG3 ARG A 36 16.028 -0.642 -1.617 1.00 0.86 H new ATOM 0 HD2 ARG A 36 14.651 1.040 -2.545 1.00 1.47 H new ATOM 0 HD3 ARG A 36 14.325 1.772 -0.986 1.00 1.47 H new ATOM 0 HE ARG A 36 16.293 3.013 -1.150 1.00 1.99 H new ATOM 0 HH11 ARG A 36 16.284 0.406 -3.540 1.00 2.87 H new ATOM 0 HH12 ARG A 36 17.728 1.004 -4.363 1.00 2.87 H new ATOM 0 HH21 ARG A 36 18.147 3.765 -2.215 1.00 3.28 H new ATOM 0 HH22 ARG A 36 18.776 2.894 -3.618 1.00 3.28 H new ATOM 532 N GLY A 37 13.381 -2.802 1.440 1.00 0.56 N ATOM 533 CA GLY A 37 12.545 -3.783 2.081 1.00 0.70 C ATOM 534 C GLY A 37 11.096 -3.768 1.675 1.00 0.56 C ATOM 535 O GLY A 37 10.759 -3.534 0.517 1.00 0.69 O ATOM 0 H GLY A 37 13.894 -3.126 0.620 1.00 0.56 H new ATOM 0 HA2 GLY A 37 12.952 -4.773 1.873 1.00 0.70 H new ATOM 0 HA3 GLY A 37 12.603 -3.635 3.159 1.00 0.70 H new ATOM 539 N LYS A 38 10.240 -4.102 2.637 1.00 0.59 N ATOM 540 CA LYS A 38 8.815 -4.225 2.404 1.00 0.53 C ATOM 541 C LYS A 38 8.258 -3.161 1.480 1.00 0.47 C ATOM 542 O LYS A 38 8.077 -2.007 1.866 1.00 0.50 O ATOM 543 CB LYS A 38 8.036 -4.236 3.713 1.00 0.58 C ATOM 544 CG LYS A 38 8.882 -4.394 4.970 1.00 0.77 C ATOM 545 CD LYS A 38 8.020 -4.448 6.221 1.00 1.22 C ATOM 546 CE LYS A 38 7.810 -5.879 6.692 1.00 1.63 C ATOM 547 NZ LYS A 38 9.028 -6.435 7.343 1.00 2.26 N ATOM 0 H LYS A 38 10.521 -4.294 3.599 1.00 0.59 H new ATOM 0 HA LYS A 38 8.687 -5.183 1.900 1.00 0.53 H new ATOM 0 HB2 LYS A 38 7.471 -3.307 3.789 1.00 0.58 H new ATOM 0 HB3 LYS A 38 7.310 -5.048 3.678 1.00 0.58 H new ATOM 0 HG2 LYS A 38 9.476 -5.305 4.897 1.00 0.77 H new ATOM 0 HG3 LYS A 38 9.582 -3.562 5.045 1.00 0.77 H new ATOM 0 HD2 LYS A 38 8.492 -3.868 7.014 1.00 1.22 H new ATOM 0 HD3 LYS A 38 7.054 -3.985 6.019 1.00 1.22 H new ATOM 0 HE2 LYS A 38 6.977 -5.911 7.394 1.00 1.63 H new ATOM 0 HE3 LYS A 38 7.535 -6.504 5.842 1.00 1.63 H new ATOM 0 HZ1 LYS A 38 9.036 -7.470 7.238 1.00 2.26 H new ATOM 0 HZ2 LYS A 38 9.876 -6.035 6.893 1.00 2.26 H new ATOM 0 HZ3 LYS A 38 9.024 -6.189 8.354 1.00 2.26 H new ATOM 561 N VAL A 39 7.938 -3.586 0.267 1.00 0.48 N ATOM 562 CA VAL A 39 7.339 -2.704 -0.709 1.00 0.48 C ATOM 563 C VAL A 39 5.923 -2.418 -0.262 1.00 0.47 C ATOM 564 O VAL A 39 5.209 -3.337 0.148 1.00 0.58 O ATOM 565 CB VAL A 39 7.297 -3.326 -2.118 1.00 0.59 C ATOM 566 CG1 VAL A 39 7.194 -2.248 -3.183 1.00 0.91 C ATOM 567 CG2 VAL A 39 8.509 -4.212 -2.366 1.00 0.70 C ATOM 0 H VAL A 39 8.086 -4.541 -0.061 1.00 0.48 H new ATOM 0 HA VAL A 39 7.942 -1.798 -0.771 1.00 0.48 H new ATOM 0 HB VAL A 39 6.406 -3.952 -2.177 1.00 0.59 H new ATOM 0 HG11 VAL A 39 7.166 -2.712 -4.169 1.00 0.91 H new ATOM 0 HG12 VAL A 39 6.283 -1.669 -3.028 1.00 0.91 H new ATOM 0 HG13 VAL A 39 8.059 -1.588 -3.117 1.00 0.91 H new ATOM 0 HG21 VAL A 39 8.451 -4.636 -3.368 1.00 0.70 H new ATOM 0 HG22 VAL A 39 9.418 -3.618 -2.276 1.00 0.70 H new ATOM 0 HG23 VAL A 39 8.527 -5.017 -1.632 1.00 0.70 H new ATOM 577 N VAL A 40 5.531 -1.156 -0.309 1.00 0.40 N ATOM 578 CA VAL A 40 4.204 -0.756 0.122 1.00 0.39 C ATOM 579 C VAL A 40 3.294 -0.437 -1.059 1.00 0.39 C ATOM 580 O VAL A 40 3.584 0.454 -1.869 1.00 0.40 O ATOM 581 CB VAL A 40 4.273 0.470 1.051 1.00 0.39 C ATOM 582 CG1 VAL A 40 2.948 0.681 1.763 1.00 0.51 C ATOM 583 CG2 VAL A 40 5.401 0.315 2.060 1.00 0.42 C ATOM 0 H VAL A 40 6.115 -0.389 -0.642 1.00 0.40 H new ATOM 0 HA VAL A 40 3.784 -1.603 0.665 1.00 0.39 H new ATOM 0 HB VAL A 40 4.476 1.349 0.439 1.00 0.39 H new ATOM 0 HG11 VAL A 40 3.019 1.552 2.414 1.00 0.51 H new ATOM 0 HG12 VAL A 40 2.161 0.842 1.026 1.00 0.51 H new ATOM 0 HG13 VAL A 40 2.712 -0.200 2.360 1.00 0.51 H new ATOM 0 HG21 VAL A 40 5.433 1.191 2.707 1.00 0.42 H new ATOM 0 HG22 VAL A 40 5.229 -0.576 2.664 1.00 0.42 H new ATOM 0 HG23 VAL A 40 6.350 0.218 1.533 1.00 0.42 H new ATOM 593 N GLU A 41 2.181 -1.164 -1.133 1.00 0.41 N ATOM 594 CA GLU A 41 1.194 -0.966 -2.186 1.00 0.42 C ATOM 595 C GLU A 41 -0.108 -0.462 -1.576 1.00 0.39 C ATOM 596 O GLU A 41 -0.375 -0.688 -0.394 1.00 0.43 O ATOM 597 CB GLU A 41 0.951 -2.263 -2.959 1.00 0.51 C ATOM 598 CG GLU A 41 0.625 -2.043 -4.427 1.00 0.59 C ATOM 599 CD GLU A 41 1.722 -2.535 -5.350 1.00 1.25 C ATOM 600 OE1 GLU A 41 2.017 -3.748 -5.328 1.00 1.98 O ATOM 601 OE2 GLU A 41 2.287 -1.707 -6.095 1.00 2.00 O ATOM 0 H GLU A 41 1.941 -1.901 -0.469 1.00 0.41 H new ATOM 0 HA GLU A 41 1.576 -0.224 -2.888 1.00 0.42 H new ATOM 0 HB2 GLU A 41 1.837 -2.893 -2.882 1.00 0.51 H new ATOM 0 HB3 GLU A 41 0.131 -2.807 -2.491 1.00 0.51 H new ATOM 0 HG2 GLU A 41 -0.305 -2.557 -4.669 1.00 0.59 H new ATOM 0 HG3 GLU A 41 0.458 -0.980 -4.602 1.00 0.59 H new ATOM 608 N LEU A 42 -0.905 0.235 -2.374 1.00 0.41 N ATOM 609 CA LEU A 42 -2.163 0.793 -1.897 1.00 0.46 C ATOM 610 C LEU A 42 -3.254 0.690 -2.957 1.00 0.46 C ATOM 611 O LEU A 42 -3.008 0.925 -4.140 1.00 0.61 O ATOM 612 CB LEU A 42 -1.954 2.260 -1.507 1.00 0.67 C ATOM 613 CG LEU A 42 -2.199 2.591 -0.037 1.00 0.58 C ATOM 614 CD1 LEU A 42 -1.468 1.606 0.859 1.00 1.10 C ATOM 615 CD2 LEU A 42 -1.762 4.016 0.267 1.00 1.20 C ATOM 0 H LEU A 42 -0.703 0.428 -3.355 1.00 0.41 H new ATOM 0 HA LEU A 42 -2.485 0.220 -1.028 1.00 0.46 H new ATOM 0 HB2 LEU A 42 -0.932 2.543 -1.760 1.00 0.67 H new ATOM 0 HB3 LEU A 42 -2.615 2.877 -2.115 1.00 0.67 H new ATOM 0 HG LEU A 42 -3.267 2.509 0.162 1.00 0.58 H new ATOM 0 HD11 LEU A 42 -1.654 1.857 1.903 1.00 1.10 H new ATOM 0 HD12 LEU A 42 -1.827 0.596 0.659 1.00 1.10 H new ATOM 0 HD13 LEU A 42 -0.398 1.657 0.659 1.00 1.10 H new ATOM 0 HD21 LEU A 42 -1.944 4.236 1.319 1.00 1.20 H new ATOM 0 HD22 LEU A 42 -0.699 4.124 0.052 1.00 1.20 H new ATOM 0 HD23 LEU A 42 -2.330 4.711 -0.352 1.00 1.20 H new ATOM 627 N GLY A 43 -4.463 0.349 -2.523 1.00 0.39 N ATOM 628 CA GLY A 43 -5.574 0.235 -3.450 1.00 0.48 C ATOM 629 C GLY A 43 -6.852 -0.227 -2.781 1.00 0.39 C ATOM 630 O GLY A 43 -6.832 -0.701 -1.645 1.00 0.49 O ATOM 0 H GLY A 43 -4.693 0.150 -1.549 1.00 0.39 H new ATOM 0 HA2 GLY A 43 -5.746 1.201 -3.924 1.00 0.48 H new ATOM 0 HA3 GLY A 43 -5.310 -0.466 -4.242 1.00 0.48 H new ATOM 634 N CYS A 44 -7.967 -0.087 -3.490 1.00 0.44 N ATOM 635 CA CYS A 44 -9.266 -0.491 -2.967 1.00 0.38 C ATOM 636 C CYS A 44 -9.620 -1.902 -3.427 1.00 0.50 C ATOM 637 O CYS A 44 -9.039 -2.417 -4.383 1.00 0.80 O ATOM 638 CB CYS A 44 -10.346 0.494 -3.418 1.00 0.56 C ATOM 639 SG CYS A 44 -11.878 0.421 -2.434 1.00 1.05 S ATOM 0 H CYS A 44 -7.996 0.305 -4.431 1.00 0.44 H new ATOM 0 HA CYS A 44 -9.213 -0.487 -1.878 1.00 0.38 H new ATOM 0 HB2 CYS A 44 -9.943 1.506 -3.369 1.00 0.56 H new ATOM 0 HB3 CYS A 44 -10.588 0.298 -4.462 1.00 0.56 H new ATOM 644 N ALA A 45 -10.574 -2.523 -2.743 1.00 0.44 N ATOM 645 CA ALA A 45 -11.003 -3.874 -3.084 1.00 0.63 C ATOM 646 C ALA A 45 -12.363 -4.190 -2.472 1.00 0.55 C ATOM 647 O ALA A 45 -12.726 -3.648 -1.428 1.00 0.57 O ATOM 648 CB ALA A 45 -9.966 -4.888 -2.623 1.00 0.87 C ATOM 0 H ALA A 45 -11.065 -2.112 -1.949 1.00 0.44 H new ATOM 0 HA ALA A 45 -11.100 -3.935 -4.168 1.00 0.63 H new ATOM 0 HB1 ALA A 45 -10.299 -5.893 -2.884 1.00 0.87 H new ATOM 0 HB2 ALA A 45 -9.014 -4.683 -3.112 1.00 0.87 H new ATOM 0 HB3 ALA A 45 -9.842 -4.816 -1.542 1.00 0.87 H new ATOM 654 N ALA A 46 -13.111 -5.070 -3.128 1.00 0.64 N ATOM 655 CA ALA A 46 -14.432 -5.458 -2.649 1.00 0.68 C ATOM 656 C ALA A 46 -14.329 -6.474 -1.517 1.00 0.69 C ATOM 657 O ALA A 46 -15.105 -6.436 -0.563 1.00 0.74 O ATOM 658 CB ALA A 46 -15.263 -6.021 -3.792 1.00 0.91 C ATOM 0 H ALA A 46 -12.825 -5.528 -3.993 1.00 0.64 H new ATOM 0 HA ALA A 46 -14.926 -4.568 -2.259 1.00 0.68 H new ATOM 0 HB1 ALA A 46 -16.247 -6.307 -3.420 1.00 0.91 H new ATOM 0 HB2 ALA A 46 -15.374 -5.264 -4.568 1.00 0.91 H new ATOM 0 HB3 ALA A 46 -14.764 -6.896 -4.208 1.00 0.91 H new ATOM 664 N THR A 47 -13.368 -7.384 -1.633 1.00 0.79 N ATOM 665 CA THR A 47 -13.164 -8.413 -0.623 1.00 0.92 C ATOM 666 C THR A 47 -11.676 -8.654 -0.383 1.00 0.85 C ATOM 667 O THR A 47 -10.825 -8.068 -1.052 1.00 1.34 O ATOM 668 CB THR A 47 -13.841 -9.714 -1.051 1.00 1.20 C ATOM 669 OG1 THR A 47 -14.145 -9.692 -2.435 1.00 1.81 O ATOM 670 CG2 THR A 47 -15.126 -9.995 -0.303 1.00 1.76 C ATOM 0 H THR A 47 -12.718 -7.429 -2.418 1.00 0.79 H new ATOM 0 HA THR A 47 -13.611 -8.067 0.309 1.00 0.92 H new ATOM 0 HB THR A 47 -13.124 -10.501 -0.817 1.00 1.20 H new ATOM 0 HG1 THR A 47 -14.576 -10.535 -2.689 1.00 1.81 H new ATOM 0 HG21 THR A 47 -15.555 -10.933 -0.656 1.00 1.76 H new ATOM 0 HG22 THR A 47 -14.917 -10.070 0.764 1.00 1.76 H new ATOM 0 HG23 THR A 47 -15.834 -9.184 -0.478 1.00 1.76 H new ATOM 678 N CYS A 48 -11.371 -9.524 0.575 1.00 1.00 N ATOM 679 CA CYS A 48 -9.988 -9.849 0.904 1.00 1.01 C ATOM 680 C CYS A 48 -9.594 -11.204 0.321 1.00 1.10 C ATOM 681 O CYS A 48 -9.804 -12.242 0.949 1.00 1.64 O ATOM 682 CB CYS A 48 -9.790 -9.856 2.415 1.00 1.58 C ATOM 683 SG CYS A 48 -8.061 -9.627 2.944 1.00 1.97 S ATOM 0 H CYS A 48 -12.064 -10.017 1.138 1.00 1.00 H new ATOM 0 HA CYS A 48 -9.347 -9.084 0.465 1.00 1.01 H new ATOM 0 HB2 CYS A 48 -10.400 -9.066 2.854 1.00 1.58 H new ATOM 0 HB3 CYS A 48 -10.158 -10.801 2.814 1.00 1.58 H new ATOM 688 N PRO A 49 -9.016 -11.215 -0.894 1.00 1.16 N ATOM 689 CA PRO A 49 -8.595 -12.454 -1.557 1.00 1.68 C ATOM 690 C PRO A 49 -7.423 -13.123 -0.848 1.00 1.58 C ATOM 691 O PRO A 49 -6.938 -12.632 0.171 1.00 1.50 O ATOM 692 CB PRO A 49 -8.181 -11.990 -2.955 1.00 2.20 C ATOM 693 CG PRO A 49 -7.819 -10.556 -2.788 1.00 2.06 C ATOM 694 CD PRO A 49 -8.727 -10.024 -1.715 1.00 1.39 C ATOM 0 HA PRO A 49 -9.388 -13.202 -1.561 1.00 1.68 H new ATOM 0 HB2 PRO A 49 -7.338 -12.570 -3.331 1.00 2.20 H new ATOM 0 HB3 PRO A 49 -8.995 -12.112 -3.669 1.00 2.20 H new ATOM 0 HG2 PRO A 49 -6.772 -10.448 -2.503 1.00 2.06 H new ATOM 0 HG3 PRO A 49 -7.954 -10.008 -3.721 1.00 2.06 H new ATOM 0 HD2 PRO A 49 -8.244 -9.241 -1.131 1.00 1.39 H new ATOM 0 HD3 PRO A 49 -9.637 -9.594 -2.134 1.00 1.39 H new ATOM 702 N SER A 50 -6.972 -14.248 -1.395 1.00 1.94 N ATOM 703 CA SER A 50 -5.856 -14.987 -0.816 1.00 2.05 C ATOM 704 C SER A 50 -4.604 -14.119 -0.746 1.00 1.75 C ATOM 705 O SER A 50 -4.643 -12.930 -1.062 1.00 2.10 O ATOM 706 CB SER A 50 -5.572 -16.247 -1.636 1.00 2.79 C ATOM 707 OG SER A 50 -6.722 -17.071 -1.721 1.00 3.40 O ATOM 0 H SER A 50 -7.363 -14.667 -2.239 1.00 1.94 H new ATOM 0 HA SER A 50 -6.132 -15.275 0.198 1.00 2.05 H new ATOM 0 HB2 SER A 50 -5.247 -15.967 -2.638 1.00 2.79 H new ATOM 0 HB3 SER A 50 -4.754 -16.805 -1.180 1.00 2.79 H new ATOM 0 HG SER A 50 -6.515 -17.868 -2.251 1.00 3.40 H new ATOM 713 N LYS A 51 -3.495 -14.721 -0.330 1.00 1.87 N ATOM 714 CA LYS A 51 -2.231 -14.003 -0.219 1.00 2.09 C ATOM 715 C LYS A 51 -1.074 -14.963 0.033 1.00 1.94 C ATOM 716 O LYS A 51 -1.179 -15.876 0.852 1.00 2.53 O ATOM 717 CB LYS A 51 -2.306 -12.975 0.899 1.00 3.11 C ATOM 718 CG LYS A 51 -2.580 -13.608 2.235 1.00 3.94 C ATOM 719 CD LYS A 51 -2.660 -12.576 3.348 1.00 4.85 C ATOM 720 CE LYS A 51 -2.481 -13.213 4.717 1.00 5.61 C ATOM 721 NZ LYS A 51 -3.622 -12.908 5.625 1.00 6.20 N ATOM 0 H LYS A 51 -3.446 -15.705 -0.064 1.00 1.87 H new ATOM 0 HA LYS A 51 -2.051 -13.491 -1.164 1.00 2.09 H new ATOM 0 HB2 LYS A 51 -1.367 -12.423 0.946 1.00 3.11 H new ATOM 0 HB3 LYS A 51 -3.090 -12.252 0.674 1.00 3.11 H new ATOM 0 HG2 LYS A 51 -3.517 -14.164 2.188 1.00 3.94 H new ATOM 0 HG3 LYS A 51 -1.794 -14.327 2.463 1.00 3.94 H new ATOM 0 HD2 LYS A 51 -1.893 -11.817 3.196 1.00 4.85 H new ATOM 0 HD3 LYS A 51 -3.624 -12.068 3.306 1.00 4.85 H new ATOM 0 HE2 LYS A 51 -2.385 -14.293 4.605 1.00 5.61 H new ATOM 0 HE3 LYS A 51 -1.554 -12.855 5.166 1.00 5.61 H new ATOM 0 HZ1 LYS A 51 -3.462 -13.360 6.548 1.00 6.20 H new ATOM 0 HZ2 LYS A 51 -3.699 -11.879 5.752 1.00 6.20 H new ATOM 0 HZ3 LYS A 51 -4.503 -13.272 5.209 1.00 6.20 H new ATOM 735 N LYS A 52 0.030 -14.751 -0.677 1.00 1.70 N ATOM 736 CA LYS A 52 1.207 -15.598 -0.529 1.00 1.91 C ATOM 737 C LYS A 52 2.029 -15.180 0.687 1.00 1.82 C ATOM 738 O LYS A 52 2.005 -14.018 1.094 1.00 1.80 O ATOM 739 CB LYS A 52 2.071 -15.531 -1.790 1.00 2.44 C ATOM 740 CG LYS A 52 1.290 -15.757 -3.075 1.00 3.27 C ATOM 741 CD LYS A 52 1.897 -14.991 -4.238 1.00 3.95 C ATOM 742 CE LYS A 52 1.068 -15.150 -5.503 1.00 4.81 C ATOM 743 NZ LYS A 52 1.277 -16.480 -6.140 1.00 5.50 N ATOM 0 H LYS A 52 0.133 -14.000 -1.360 1.00 1.70 H new ATOM 0 HA LYS A 52 0.869 -16.624 -0.382 1.00 1.91 H new ATOM 0 HB2 LYS A 52 2.557 -14.556 -1.836 1.00 2.44 H new ATOM 0 HB3 LYS A 52 2.862 -16.278 -1.719 1.00 2.44 H new ATOM 0 HG2 LYS A 52 1.272 -16.821 -3.309 1.00 3.27 H new ATOM 0 HG3 LYS A 52 0.255 -15.445 -2.933 1.00 3.27 H new ATOM 0 HD2 LYS A 52 1.971 -13.934 -3.980 1.00 3.95 H new ATOM 0 HD3 LYS A 52 2.911 -15.346 -4.419 1.00 3.95 H new ATOM 0 HE2 LYS A 52 0.012 -15.024 -5.263 1.00 4.81 H new ATOM 0 HE3 LYS A 52 1.330 -14.363 -6.210 1.00 4.81 H new ATOM 0 HZ1 LYS A 52 0.695 -16.549 -6.999 1.00 5.50 H new ATOM 0 HZ2 LYS A 52 2.280 -16.590 -6.392 1.00 5.50 H new ATOM 0 HZ3 LYS A 52 1.003 -17.231 -5.475 1.00 5.50 H new ATOM 757 N PRO A 53 2.772 -16.127 1.286 1.00 2.40 N ATOM 758 CA PRO A 53 3.605 -15.853 2.461 1.00 2.86 C ATOM 759 C PRO A 53 4.468 -14.608 2.285 1.00 2.63 C ATOM 760 O PRO A 53 4.778 -13.913 3.252 1.00 3.23 O ATOM 761 CB PRO A 53 4.482 -17.101 2.568 1.00 3.69 C ATOM 762 CG PRO A 53 3.667 -18.187 1.955 1.00 3.90 C ATOM 763 CD PRO A 53 2.859 -17.538 0.863 1.00 3.09 C ATOM 0 HA PRO A 53 3.005 -15.657 3.350 1.00 2.86 H new ATOM 0 HB2 PRO A 53 5.426 -16.968 2.040 1.00 3.69 H new ATOM 0 HB3 PRO A 53 4.726 -17.326 3.606 1.00 3.69 H new ATOM 0 HG2 PRO A 53 4.306 -18.973 1.552 1.00 3.90 H new ATOM 0 HG3 PRO A 53 3.017 -18.652 2.696 1.00 3.90 H new ATOM 0 HD2 PRO A 53 3.345 -17.636 -0.108 1.00 3.09 H new ATOM 0 HD3 PRO A 53 1.872 -17.991 0.772 1.00 3.09 H new ATOM 771 N TYR A 54 4.851 -14.331 1.043 1.00 2.18 N ATOM 772 CA TYR A 54 5.676 -13.168 0.739 1.00 2.20 C ATOM 773 C TYR A 54 4.813 -11.961 0.393 1.00 1.69 C ATOM 774 O TYR A 54 4.650 -11.048 1.203 1.00 1.86 O ATOM 775 CB TYR A 54 6.624 -13.480 -0.408 1.00 2.66 C ATOM 776 CG TYR A 54 7.793 -14.355 -0.013 1.00 3.23 C ATOM 777 CD1 TYR A 54 8.493 -14.125 1.165 1.00 3.64 C ATOM 778 CD2 TYR A 54 8.194 -15.413 -0.818 1.00 3.94 C ATOM 779 CE1 TYR A 54 9.560 -14.924 1.529 1.00 4.44 C ATOM 780 CE2 TYR A 54 9.260 -16.218 -0.461 1.00 4.74 C ATOM 781 CZ TYR A 54 9.939 -15.969 0.713 1.00 4.89 C ATOM 782 OH TYR A 54 11.001 -16.767 1.072 1.00 5.84 O ATOM 0 H TYR A 54 4.603 -14.896 0.231 1.00 2.18 H new ATOM 0 HA TYR A 54 6.260 -12.926 1.627 1.00 2.20 H new ATOM 0 HB2 TYR A 54 6.066 -13.973 -1.204 1.00 2.66 H new ATOM 0 HB3 TYR A 54 7.005 -12.544 -0.817 1.00 2.66 H new ATOM 0 HD1 TYR A 54 8.198 -13.308 1.807 1.00 3.64 H new ATOM 0 HD2 TYR A 54 7.664 -15.610 -1.738 1.00 3.94 H new ATOM 0 HE1 TYR A 54 10.094 -14.731 2.448 1.00 4.44 H new ATOM 0 HE2 TYR A 54 9.559 -17.037 -1.098 1.00 4.74 H new ATOM 0 HH TYR A 54 11.137 -17.457 0.390 1.00 5.84 H new ATOM 792 N GLU A 55 4.259 -11.965 -0.814 1.00 1.34 N ATOM 793 CA GLU A 55 3.408 -10.873 -1.270 1.00 1.06 C ATOM 794 C GLU A 55 2.051 -10.920 -0.575 1.00 0.92 C ATOM 795 O GLU A 55 1.084 -11.456 -1.116 1.00 1.22 O ATOM 796 CB GLU A 55 3.218 -10.944 -2.786 1.00 1.52 C ATOM 797 CG GLU A 55 4.360 -10.321 -3.572 1.00 1.91 C ATOM 798 CD GLU A 55 4.077 -10.259 -5.061 1.00 2.61 C ATOM 799 OE1 GLU A 55 3.039 -9.681 -5.444 1.00 2.92 O ATOM 800 OE2 GLU A 55 4.894 -10.790 -5.843 1.00 3.33 O ATOM 0 H GLU A 55 4.384 -12.714 -1.495 1.00 1.34 H new ATOM 0 HA GLU A 55 3.897 -9.933 -1.017 1.00 1.06 H new ATOM 0 HB2 GLU A 55 3.111 -11.988 -3.082 1.00 1.52 H new ATOM 0 HB3 GLU A 55 2.288 -10.441 -3.051 1.00 1.52 H new ATOM 0 HG2 GLU A 55 4.546 -9.314 -3.199 1.00 1.91 H new ATOM 0 HG3 GLU A 55 5.270 -10.897 -3.402 1.00 1.91 H new ATOM 807 N GLU A 56 1.987 -10.358 0.628 1.00 0.80 N ATOM 808 CA GLU A 56 0.749 -10.341 1.396 1.00 1.13 C ATOM 809 C GLU A 56 0.058 -8.986 1.291 1.00 0.90 C ATOM 810 O GLU A 56 0.703 -7.962 1.064 1.00 0.78 O ATOM 811 CB GLU A 56 1.031 -10.666 2.863 1.00 1.64 C ATOM 812 CG GLU A 56 1.023 -12.155 3.169 1.00 2.45 C ATOM 813 CD GLU A 56 0.851 -12.444 4.648 1.00 3.40 C ATOM 814 OE1 GLU A 56 0.350 -11.558 5.372 1.00 4.00 O ATOM 815 OE2 GLU A 56 1.216 -13.557 5.081 1.00 3.98 O ATOM 0 H GLU A 56 2.777 -9.909 1.091 1.00 0.80 H new ATOM 0 HA GLU A 56 0.086 -11.100 0.981 1.00 1.13 H new ATOM 0 HB2 GLU A 56 2.001 -10.252 3.138 1.00 1.64 H new ATOM 0 HB3 GLU A 56 0.285 -10.172 3.486 1.00 1.64 H new ATOM 0 HG2 GLU A 56 0.216 -12.632 2.613 1.00 2.45 H new ATOM 0 HG3 GLU A 56 1.956 -12.599 2.822 1.00 2.45 H new ATOM 822 N VAL A 57 -1.258 -8.992 1.461 1.00 0.99 N ATOM 823 CA VAL A 57 -2.047 -7.770 1.389 1.00 0.81 C ATOM 824 C VAL A 57 -3.066 -7.716 2.521 1.00 0.91 C ATOM 825 O VAL A 57 -3.884 -8.624 2.673 1.00 1.13 O ATOM 826 CB VAL A 57 -2.795 -7.644 0.045 1.00 0.80 C ATOM 827 CG1 VAL A 57 -2.139 -6.599 -0.840 1.00 1.33 C ATOM 828 CG2 VAL A 57 -2.870 -8.985 -0.671 1.00 1.51 C ATOM 0 H VAL A 57 -1.803 -9.833 1.650 1.00 0.99 H new ATOM 0 HA VAL A 57 -1.345 -6.941 1.479 1.00 0.81 H new ATOM 0 HB VAL A 57 -3.814 -7.322 0.259 1.00 0.80 H new ATOM 0 HG11 VAL A 57 -2.683 -6.527 -1.782 1.00 1.33 H new ATOM 0 HG12 VAL A 57 -2.156 -5.633 -0.336 1.00 1.33 H new ATOM 0 HG13 VAL A 57 -1.106 -6.886 -1.038 1.00 1.33 H new ATOM 0 HG21 VAL A 57 -3.402 -8.864 -1.614 1.00 1.51 H new ATOM 0 HG22 VAL A 57 -1.862 -9.349 -0.867 1.00 1.51 H new ATOM 0 HG23 VAL A 57 -3.400 -9.703 -0.045 1.00 1.51 H new ATOM 838 N THR A 58 -3.020 -6.648 3.307 1.00 0.83 N ATOM 839 CA THR A 58 -3.948 -6.484 4.415 1.00 0.97 C ATOM 840 C THR A 58 -5.165 -5.678 3.981 1.00 0.81 C ATOM 841 O THR A 58 -5.054 -4.504 3.628 1.00 0.77 O ATOM 842 CB THR A 58 -3.264 -5.795 5.590 1.00 1.14 C ATOM 843 OG1 THR A 58 -2.368 -4.796 5.136 1.00 1.41 O ATOM 844 CG2 THR A 58 -2.486 -6.746 6.474 1.00 1.36 C ATOM 0 H THR A 58 -2.352 -5.885 3.197 1.00 0.83 H new ATOM 0 HA THR A 58 -4.276 -7.475 4.730 1.00 0.97 H new ATOM 0 HB THR A 58 -4.072 -5.360 6.178 1.00 1.14 H new ATOM 0 HG1 THR A 58 -1.941 -4.365 5.906 1.00 1.41 H new ATOM 0 HG21 THR A 58 -2.025 -6.189 7.290 1.00 1.36 H new ATOM 0 HG22 THR A 58 -3.161 -7.497 6.883 1.00 1.36 H new ATOM 0 HG23 THR A 58 -1.711 -7.237 5.886 1.00 1.36 H new ATOM 852 N CYS A 59 -6.325 -6.319 4.006 1.00 0.76 N ATOM 853 CA CYS A 59 -7.566 -5.675 3.613 1.00 0.64 C ATOM 854 C CYS A 59 -8.369 -5.256 4.842 1.00 0.65 C ATOM 855 O CYS A 59 -8.460 -6.002 5.817 1.00 0.81 O ATOM 856 CB CYS A 59 -8.402 -6.616 2.740 1.00 0.73 C ATOM 857 SG CYS A 59 -7.460 -7.963 1.948 1.00 1.39 S ATOM 0 H CYS A 59 -6.430 -7.291 4.297 1.00 0.76 H new ATOM 0 HA CYS A 59 -7.319 -4.783 3.037 1.00 0.64 H new ATOM 0 HB2 CYS A 59 -9.190 -7.054 3.353 1.00 0.73 H new ATOM 0 HB3 CYS A 59 -8.892 -6.029 1.963 1.00 0.73 H new ATOM 862 N CYS A 60 -8.951 -4.062 4.790 1.00 0.56 N ATOM 863 CA CYS A 60 -9.746 -3.552 5.903 1.00 0.59 C ATOM 864 C CYS A 60 -11.098 -3.037 5.415 1.00 0.55 C ATOM 865 O CYS A 60 -11.286 -2.796 4.223 1.00 0.58 O ATOM 866 CB CYS A 60 -8.993 -2.438 6.636 1.00 0.68 C ATOM 867 SG CYS A 60 -7.981 -1.376 5.554 1.00 1.24 S ATOM 0 H CYS A 60 -8.888 -3.431 3.991 1.00 0.56 H new ATOM 0 HA CYS A 60 -9.919 -4.375 6.597 1.00 0.59 H new ATOM 0 HB2 CYS A 60 -9.715 -1.815 7.164 1.00 0.68 H new ATOM 0 HB3 CYS A 60 -8.347 -2.888 7.390 1.00 0.68 H new ATOM 872 N SER A 61 -12.038 -2.878 6.342 1.00 0.68 N ATOM 873 CA SER A 61 -13.375 -2.401 6.000 1.00 0.70 C ATOM 874 C SER A 61 -13.657 -1.039 6.630 1.00 0.73 C ATOM 875 O SER A 61 -14.643 -0.869 7.348 1.00 0.97 O ATOM 876 CB SER A 61 -14.429 -3.413 6.452 1.00 0.81 C ATOM 877 OG SER A 61 -14.669 -3.312 7.845 1.00 1.03 O ATOM 0 H SER A 61 -11.900 -3.072 7.334 1.00 0.68 H new ATOM 0 HA SER A 61 -13.423 -2.290 4.917 1.00 0.70 H new ATOM 0 HB2 SER A 61 -15.357 -3.244 5.907 1.00 0.81 H new ATOM 0 HB3 SER A 61 -14.096 -4.422 6.209 1.00 0.81 H new ATOM 0 HG SER A 61 -15.059 -2.436 8.047 1.00 1.03 H new ATOM 883 N THR A 62 -12.792 -0.071 6.353 1.00 0.71 N ATOM 884 CA THR A 62 -12.956 1.275 6.888 1.00 0.85 C ATOM 885 C THR A 62 -12.290 2.302 5.981 1.00 0.92 C ATOM 886 O THR A 62 -11.461 1.955 5.141 1.00 1.73 O ATOM 887 CB THR A 62 -12.366 1.362 8.297 1.00 0.91 C ATOM 888 OG1 THR A 62 -12.897 0.344 9.126 1.00 1.48 O ATOM 889 CG2 THR A 62 -12.629 2.689 8.974 1.00 1.68 C ATOM 0 H THR A 62 -11.970 -0.193 5.761 1.00 0.71 H new ATOM 0 HA THR A 62 -14.023 1.494 6.935 1.00 0.85 H new ATOM 0 HB THR A 62 -11.290 1.245 8.168 1.00 0.91 H new ATOM 0 HG1 THR A 62 -12.507 0.415 10.022 1.00 1.48 H new ATOM 0 HG21 THR A 62 -12.184 2.684 9.969 1.00 1.68 H new ATOM 0 HG22 THR A 62 -12.189 3.492 8.383 1.00 1.68 H new ATOM 0 HG23 THR A 62 -13.704 2.848 9.058 1.00 1.68 H new ATOM 897 N ASP A 63 -12.652 3.568 6.153 1.00 0.79 N ATOM 898 CA ASP A 63 -12.076 4.635 5.345 1.00 0.73 C ATOM 899 C ASP A 63 -10.629 4.881 5.741 1.00 0.71 C ATOM 900 O ASP A 63 -10.243 4.648 6.887 1.00 0.87 O ATOM 901 CB ASP A 63 -12.881 5.924 5.498 1.00 0.85 C ATOM 902 CG ASP A 63 -12.710 6.857 4.316 1.00 0.90 C ATOM 903 OD1 ASP A 63 -11.578 7.335 4.096 1.00 1.67 O ATOM 904 OD2 ASP A 63 -13.710 7.111 3.611 1.00 0.91 O ATOM 0 H ASP A 63 -13.338 3.879 6.841 1.00 0.79 H new ATOM 0 HA ASP A 63 -12.110 4.323 4.301 1.00 0.73 H new ATOM 0 HB2 ASP A 63 -13.937 5.678 5.613 1.00 0.85 H new ATOM 0 HB3 ASP A 63 -12.572 6.436 6.409 1.00 0.85 H new ATOM 909 N LYS A 64 -9.835 5.356 4.785 1.00 0.61 N ATOM 910 CA LYS A 64 -8.413 5.642 5.019 1.00 0.60 C ATOM 911 C LYS A 64 -7.804 4.635 5.997 1.00 0.56 C ATOM 912 O LYS A 64 -7.044 5.001 6.894 1.00 0.62 O ATOM 913 CB LYS A 64 -8.237 7.068 5.556 1.00 0.74 C ATOM 914 CG LYS A 64 -9.387 7.546 6.430 1.00 1.28 C ATOM 915 CD LYS A 64 -9.304 9.041 6.692 1.00 1.80 C ATOM 916 CE LYS A 64 -8.016 9.413 7.408 1.00 2.36 C ATOM 917 NZ LYS A 64 -8.206 10.570 8.327 1.00 2.89 N ATOM 0 H LYS A 64 -10.150 5.553 3.835 1.00 0.61 H new ATOM 0 HA LYS A 64 -7.891 5.554 4.066 1.00 0.60 H new ATOM 0 HB2 LYS A 64 -7.312 7.117 6.131 1.00 0.74 H new ATOM 0 HB3 LYS A 64 -8.126 7.751 4.714 1.00 0.74 H new ATOM 0 HG2 LYS A 64 -10.335 7.313 5.945 1.00 1.28 H new ATOM 0 HG3 LYS A 64 -9.373 7.008 7.378 1.00 1.28 H new ATOM 0 HD2 LYS A 64 -9.364 9.580 5.747 1.00 1.80 H new ATOM 0 HD3 LYS A 64 -10.158 9.354 7.293 1.00 1.80 H new ATOM 0 HE2 LYS A 64 -7.655 8.555 7.975 1.00 2.36 H new ATOM 0 HE3 LYS A 64 -7.249 9.655 6.673 1.00 2.36 H new ATOM 0 HZ1 LYS A 64 -7.305 10.792 8.796 1.00 2.89 H new ATOM 0 HZ2 LYS A 64 -8.526 11.396 7.783 1.00 2.89 H new ATOM 0 HZ3 LYS A 64 -8.920 10.330 9.044 1.00 2.89 H new ATOM 931 N CYS A 65 -8.173 3.371 5.827 1.00 0.53 N ATOM 932 CA CYS A 65 -7.706 2.298 6.693 1.00 0.59 C ATOM 933 C CYS A 65 -6.426 1.642 6.179 1.00 0.56 C ATOM 934 O CYS A 65 -5.795 0.864 6.894 1.00 0.64 O ATOM 935 CB CYS A 65 -8.807 1.247 6.831 1.00 0.68 C ATOM 936 SG CYS A 65 -9.117 0.287 5.314 1.00 1.08 S ATOM 0 H CYS A 65 -8.803 3.063 5.086 1.00 0.53 H new ATOM 0 HA CYS A 65 -7.472 2.736 7.663 1.00 0.59 H new ATOM 0 HB2 CYS A 65 -8.540 0.560 7.634 1.00 0.68 H new ATOM 0 HB3 CYS A 65 -9.731 1.742 7.130 1.00 0.68 H new ATOM 941 N ASN A 66 -6.052 1.932 4.936 1.00 0.48 N ATOM 942 CA ASN A 66 -4.865 1.337 4.347 1.00 0.48 C ATOM 943 C ASN A 66 -3.763 2.366 4.083 1.00 0.46 C ATOM 944 O ASN A 66 -3.310 2.521 2.948 1.00 0.49 O ATOM 945 CB ASN A 66 -5.251 0.644 3.051 1.00 0.50 C ATOM 946 CG ASN A 66 -5.835 1.603 2.040 1.00 0.43 C ATOM 947 OD1 ASN A 66 -6.821 2.289 2.309 1.00 0.52 O ATOM 948 ND2 ASN A 66 -5.222 1.654 0.870 1.00 0.49 N ATOM 0 H ASN A 66 -6.554 2.573 4.322 1.00 0.48 H new ATOM 0 HA ASN A 66 -4.461 0.618 5.060 1.00 0.48 H new ATOM 0 HB2 ASN A 66 -4.372 0.160 2.624 1.00 0.50 H new ATOM 0 HB3 ASN A 66 -5.976 -0.142 3.264 1.00 0.50 H new ATOM 0 HD21 ASN A 66 -5.563 2.282 0.142 1.00 0.49 H new ATOM 0 HD22 ASN A 66 -4.408 1.065 0.695 1.00 0.49 H new ATOM 955 N PRO A 67 -3.305 3.082 5.127 1.00 0.47 N ATOM 956 CA PRO A 67 -2.249 4.085 4.994 1.00 0.51 C ATOM 957 C PRO A 67 -0.858 3.464 5.056 1.00 0.47 C ATOM 958 O PRO A 67 -0.686 2.354 5.559 1.00 0.65 O ATOM 959 CB PRO A 67 -2.487 4.973 6.209 1.00 0.58 C ATOM 960 CG PRO A 67 -2.984 4.032 7.252 1.00 0.56 C ATOM 961 CD PRO A 67 -3.774 2.972 6.523 1.00 0.50 C ATOM 0 HA PRO A 67 -2.284 4.610 4.039 1.00 0.51 H new ATOM 0 HB2 PRO A 67 -1.570 5.471 6.525 1.00 0.58 H new ATOM 0 HB3 PRO A 67 -3.217 5.754 5.996 1.00 0.58 H new ATOM 0 HG2 PRO A 67 -2.155 3.589 7.803 1.00 0.56 H new ATOM 0 HG3 PRO A 67 -3.608 4.551 7.979 1.00 0.56 H new ATOM 0 HD2 PRO A 67 -3.584 1.980 6.932 1.00 0.50 H new ATOM 0 HD3 PRO A 67 -4.847 3.149 6.600 1.00 0.50 H new ATOM 969 N HIS A 68 0.135 4.187 4.549 1.00 0.32 N ATOM 970 CA HIS A 68 1.514 3.700 4.559 1.00 0.31 C ATOM 971 C HIS A 68 1.964 3.388 5.987 1.00 0.38 C ATOM 972 O HIS A 68 1.739 4.182 6.900 1.00 0.47 O ATOM 973 CB HIS A 68 2.458 4.734 3.940 1.00 0.35 C ATOM 974 CG HIS A 68 3.716 4.139 3.383 1.00 0.32 C ATOM 975 ND1 HIS A 68 4.933 4.216 4.027 1.00 0.41 N ATOM 976 CD2 HIS A 68 3.944 3.458 2.235 1.00 0.39 C ATOM 977 CE1 HIS A 68 5.853 3.609 3.300 1.00 0.47 C ATOM 978 NE2 HIS A 68 5.279 3.141 2.207 1.00 0.45 N ATOM 0 H HIS A 68 0.014 5.108 4.128 1.00 0.32 H new ATOM 0 HA HIS A 68 1.550 2.786 3.966 1.00 0.31 H new ATOM 0 HB2 HIS A 68 1.933 5.263 3.145 1.00 0.35 H new ATOM 0 HB3 HIS A 68 2.720 5.474 4.696 1.00 0.35 H new ATOM 0 HD1 HIS A 68 5.097 4.671 4.925 1.00 0.41 H new ATOM 0 HD2 HIS A 68 3.211 3.210 1.481 1.00 0.39 H new ATOM 0 HE1 HIS A 68 6.898 3.512 3.556 1.00 0.47 H new ATOM 987 N PRO A 69 2.612 2.228 6.203 1.00 0.46 N ATOM 988 CA PRO A 69 3.091 1.836 7.533 1.00 0.58 C ATOM 989 C PRO A 69 4.002 2.894 8.145 1.00 0.60 C ATOM 990 O PRO A 69 4.111 3.005 9.366 1.00 0.93 O ATOM 991 CB PRO A 69 3.874 0.546 7.272 1.00 0.70 C ATOM 992 CG PRO A 69 3.327 0.016 5.992 1.00 0.79 C ATOM 993 CD PRO A 69 2.933 1.218 5.180 1.00 0.55 C ATOM 0 HA PRO A 69 2.271 1.711 8.241 1.00 0.58 H new ATOM 0 HB2 PRO A 69 4.943 0.742 7.193 1.00 0.70 H new ATOM 0 HB3 PRO A 69 3.740 -0.168 8.084 1.00 0.70 H new ATOM 0 HG2 PRO A 69 4.072 -0.582 5.467 1.00 0.79 H new ATOM 0 HG3 PRO A 69 2.469 -0.631 6.173 1.00 0.79 H new ATOM 0 HD2 PRO A 69 3.744 1.547 4.530 1.00 0.55 H new ATOM 0 HD3 PRO A 69 2.076 1.008 4.540 1.00 0.55 H new ATOM 1001 N LYS A 70 4.655 3.668 7.285 1.00 0.61 N ATOM 1002 CA LYS A 70 5.562 4.719 7.731 1.00 0.68 C ATOM 1003 C LYS A 70 5.112 6.086 7.222 1.00 0.70 C ATOM 1004 O LYS A 70 5.925 6.998 7.070 1.00 0.88 O ATOM 1005 CB LYS A 70 6.984 4.429 7.247 1.00 0.77 C ATOM 1006 CG LYS A 70 7.874 3.808 8.311 1.00 1.18 C ATOM 1007 CD LYS A 70 8.602 4.871 9.117 1.00 1.67 C ATOM 1008 CE LYS A 70 9.761 4.280 9.904 1.00 2.45 C ATOM 1009 NZ LYS A 70 11.073 4.577 9.267 1.00 3.09 N ATOM 0 H LYS A 70 4.572 3.587 6.272 1.00 0.61 H new ATOM 0 HA LYS A 70 5.548 4.736 8.821 1.00 0.68 H new ATOM 0 HB2 LYS A 70 6.937 3.759 6.388 1.00 0.77 H new ATOM 0 HB3 LYS A 70 7.438 5.358 6.902 1.00 0.77 H new ATOM 0 HG2 LYS A 70 7.270 3.193 8.979 1.00 1.18 H new ATOM 0 HG3 LYS A 70 8.600 3.147 7.839 1.00 1.18 H new ATOM 0 HD2 LYS A 70 8.974 5.646 8.447 1.00 1.67 H new ATOM 0 HD3 LYS A 70 7.903 5.351 9.802 1.00 1.67 H new ATOM 0 HE2 LYS A 70 9.752 4.678 10.919 1.00 2.45 H new ATOM 0 HE3 LYS A 70 9.632 3.201 9.984 1.00 2.45 H new ATOM 0 HZ1 LYS A 70 11.837 4.157 9.834 1.00 3.09 H new ATOM 0 HZ2 LYS A 70 11.092 4.175 8.308 1.00 3.09 H new ATOM 0 HZ3 LYS A 70 11.208 5.607 9.213 1.00 3.09 H new ATOM 1023 N GLN A 71 3.816 6.226 6.958 1.00 0.74 N ATOM 1024 CA GLN A 71 3.275 7.487 6.465 1.00 0.84 C ATOM 1025 C GLN A 71 3.352 8.568 7.540 1.00 1.03 C ATOM 1026 O GLN A 71 3.104 8.305 8.717 1.00 1.30 O ATOM 1027 CB GLN A 71 1.826 7.306 6.005 1.00 0.94 C ATOM 1028 CG GLN A 71 1.609 7.626 4.534 1.00 1.05 C ATOM 1029 CD GLN A 71 1.076 9.028 4.315 1.00 1.08 C ATOM 1030 OE1 GLN A 71 1.693 10.011 4.728 1.00 1.82 O ATOM 1031 NE2 GLN A 71 -0.076 9.128 3.663 1.00 1.07 N ATOM 0 H GLN A 71 3.125 5.485 7.077 1.00 0.74 H new ATOM 0 HA GLN A 71 3.878 7.803 5.613 1.00 0.84 H new ATOM 0 HB2 GLN A 71 1.520 6.277 6.193 1.00 0.94 H new ATOM 0 HB3 GLN A 71 1.180 7.946 6.606 1.00 0.94 H new ATOM 0 HG2 GLN A 71 2.551 7.512 3.998 1.00 1.05 H new ATOM 0 HG3 GLN A 71 0.911 6.905 4.108 1.00 1.05 H new ATOM 0 HE21 GLN A 71 -0.553 8.287 3.339 1.00 1.07 H new ATOM 0 HE22 GLN A 71 -0.484 10.046 3.486 1.00 1.07 H new ATOM 1040 N ARG A 72 3.699 9.782 7.127 1.00 1.41 N ATOM 1041 CA ARG A 72 3.810 10.902 8.055 1.00 1.76 C ATOM 1042 C ARG A 72 2.439 11.292 8.605 1.00 1.71 C ATOM 1043 O ARG A 72 1.493 11.494 7.842 1.00 1.97 O ATOM 1044 CB ARG A 72 4.454 12.103 7.361 1.00 2.48 C ATOM 1045 CG ARG A 72 5.257 12.990 8.300 1.00 3.13 C ATOM 1046 CD ARG A 72 4.419 14.139 8.838 1.00 4.02 C ATOM 1047 NE ARG A 72 5.036 15.437 8.574 1.00 4.60 N ATOM 1048 CZ ARG A 72 4.951 16.076 7.409 1.00 5.39 C ATOM 1049 NH1 ARG A 72 4.278 15.541 6.397 1.00 5.71 N ATOM 1050 NH2 ARG A 72 5.542 17.253 7.254 1.00 6.19 N ATOM 0 H ARG A 72 3.908 10.016 6.156 1.00 1.41 H new ATOM 0 HA ARG A 72 4.440 10.591 8.888 1.00 1.76 H new ATOM 0 HB2 ARG A 72 5.107 11.745 6.565 1.00 2.48 H new ATOM 0 HB3 ARG A 72 3.674 12.700 6.889 1.00 2.48 H new ATOM 0 HG2 ARG A 72 5.634 12.394 9.131 1.00 3.13 H new ATOM 0 HG3 ARG A 72 6.125 13.387 7.773 1.00 3.13 H new ATOM 0 HD2 ARG A 72 3.429 14.109 8.384 1.00 4.02 H new ATOM 0 HD3 ARG A 72 4.281 14.015 9.912 1.00 4.02 H new ATOM 0 HE ARG A 72 5.563 15.880 9.327 1.00 4.60 H new ATOM 0 HH11 ARG A 72 3.822 14.635 6.510 1.00 5.71 H new ATOM 0 HH12 ARG A 72 4.217 16.036 5.507 1.00 5.71 H new ATOM 0 HH21 ARG A 72 6.062 17.669 8.027 1.00 6.19 H new ATOM 0 HH22 ARG A 72 5.477 17.743 6.362 1.00 6.19 H new ATOM 1064 N PRO A 73 2.309 11.407 9.939 1.00 2.06 N ATOM 1065 CA PRO A 73 1.042 11.776 10.578 1.00 2.57 C ATOM 1066 C PRO A 73 0.715 13.255 10.401 1.00 2.90 C ATOM 1067 O PRO A 73 1.578 14.052 10.033 1.00 2.95 O ATOM 1068 CB PRO A 73 1.285 11.454 12.051 1.00 3.17 C ATOM 1069 CG PRO A 73 2.755 11.609 12.231 1.00 3.16 C ATOM 1070 CD PRO A 73 3.382 11.186 10.930 1.00 2.53 C ATOM 0 HA PRO A 73 0.194 11.244 10.146 1.00 2.57 H new ATOM 0 HB2 PRO A 73 0.732 12.132 12.702 1.00 3.17 H new ATOM 0 HB3 PRO A 73 0.960 10.442 12.295 1.00 3.17 H new ATOM 0 HG2 PRO A 73 3.012 12.641 12.470 1.00 3.16 H new ATOM 0 HG3 PRO A 73 3.114 10.992 13.055 1.00 3.16 H new ATOM 0 HD2 PRO A 73 4.268 11.778 10.701 1.00 2.53 H new ATOM 0 HD3 PRO A 73 3.695 10.142 10.956 1.00 2.53 H new ATOM 1078 N GLY A 74 -0.537 13.615 10.667 1.00 3.49 N ATOM 1079 CA GLY A 74 -0.955 14.998 10.532 1.00 4.06 C ATOM 1080 C GLY A 74 -2.346 15.130 9.945 1.00 4.89 C ATOM 1081 O GLY A 74 -3.265 15.545 10.682 1.00 5.31 O ATOM 1082 OXT GLY A 74 -2.518 14.818 8.748 1.00 5.49 O ATOM 0 H GLY A 74 -1.269 12.974 10.973 1.00 3.49 H new ATOM 0 HA2 GLY A 74 -0.930 15.479 11.510 1.00 4.06 H new ATOM 0 HA3 GLY A 74 -0.245 15.528 9.898 1.00 4.06 H new TER 1086 GLY A 74 ATOM 1087 N TRP B 75 4.501 1.187 -10.901 1.00 1.06 N ATOM 1088 CA TRP B 75 5.424 1.628 -9.822 1.00 0.79 C ATOM 1089 C TRP B 75 4.708 1.699 -8.479 1.00 0.69 C ATOM 1090 O TRP B 75 3.484 1.816 -8.423 1.00 0.72 O ATOM 1091 CB TRP B 75 5.987 3.001 -10.194 1.00 1.11 C ATOM 1092 CG TRP B 75 4.941 4.070 -10.303 1.00 0.87 C ATOM 1093 CD1 TRP B 75 4.133 4.532 -9.305 1.00 0.78 C ATOM 1094 CD2 TRP B 75 4.593 4.811 -11.478 1.00 1.02 C ATOM 1095 NE1 TRP B 75 3.304 5.517 -9.787 1.00 0.98 N ATOM 1096 CE2 TRP B 75 3.567 5.706 -11.119 1.00 1.13 C ATOM 1097 CE3 TRP B 75 5.050 4.807 -12.799 1.00 1.25 C ATOM 1098 CZ2 TRP B 75 2.992 6.585 -12.032 1.00 1.49 C ATOM 1099 CZ3 TRP B 75 4.478 5.680 -13.705 1.00 1.50 C ATOM 1100 CH2 TRP B 75 3.459 6.559 -13.318 1.00 1.64 C ATOM 0 HA TRP B 75 6.233 0.904 -9.724 1.00 0.79 H new ATOM 0 HB2 TRP B 75 6.721 3.298 -9.445 1.00 1.11 H new ATOM 0 HB3 TRP B 75 6.515 2.923 -11.145 1.00 1.11 H new ATOM 0 HD1 TRP B 75 4.143 4.176 -8.285 1.00 0.78 H new ATOM 0 HE1 TRP B 75 2.607 6.025 -9.242 1.00 0.98 H new ATOM 0 HE3 TRP B 75 5.836 4.133 -13.106 1.00 1.25 H new ATOM 0 HZ2 TRP B 75 2.205 7.263 -11.736 1.00 1.49 H new ATOM 0 HZ3 TRP B 75 4.823 5.684 -14.729 1.00 1.50 H new ATOM 0 HH2 TRP B 75 3.033 7.230 -14.049 1.00 1.64 H new ATOM 1113 N ARG B 76 5.477 1.634 -7.396 1.00 0.61 N ATOM 1114 CA ARG B 76 4.910 1.698 -6.055 1.00 0.56 C ATOM 1115 C ARG B 76 5.907 2.327 -5.097 1.00 0.51 C ATOM 1116 O ARG B 76 6.906 2.900 -5.524 1.00 0.57 O ATOM 1117 CB ARG B 76 4.503 0.303 -5.572 1.00 0.62 C ATOM 1118 CG ARG B 76 5.674 -0.617 -5.269 1.00 0.98 C ATOM 1119 CD ARG B 76 6.187 -1.303 -6.524 1.00 1.22 C ATOM 1120 NE ARG B 76 7.530 -1.842 -6.337 1.00 1.11 N ATOM 1121 CZ ARG B 76 8.196 -2.520 -7.270 1.00 1.55 C ATOM 1122 NH1 ARG B 76 7.646 -2.742 -8.457 1.00 2.00 N ATOM 1123 NH2 ARG B 76 9.414 -2.976 -7.014 1.00 1.83 N ATOM 0 H ARG B 76 6.492 1.537 -7.422 1.00 0.61 H new ATOM 0 HA ARG B 76 4.015 2.319 -6.085 1.00 0.56 H new ATOM 0 HB2 ARG B 76 3.894 0.405 -4.674 1.00 0.62 H new ATOM 0 HB3 ARG B 76 3.876 -0.164 -6.332 1.00 0.62 H new ATOM 0 HG2 ARG B 76 6.480 -0.042 -4.813 1.00 0.98 H new ATOM 0 HG3 ARG B 76 5.368 -1.369 -4.542 1.00 0.98 H new ATOM 0 HD2 ARG B 76 5.507 -2.109 -6.801 1.00 1.22 H new ATOM 0 HD3 ARG B 76 6.193 -0.592 -7.350 1.00 1.22 H new ATOM 0 HE ARG B 76 7.986 -1.690 -5.437 1.00 1.11 H new ATOM 0 HH11 ARG B 76 6.709 -2.393 -8.658 1.00 2.00 H new ATOM 0 HH12 ARG B 76 8.160 -3.262 -9.168 1.00 2.00 H new ATOM 0 HH21 ARG B 76 9.841 -2.808 -6.103 1.00 1.83 H new ATOM 0 HH22 ARG B 76 9.925 -3.495 -7.728 1.00 1.83 H new ATOM 1137 N TYR B 77 5.640 2.222 -3.804 1.00 0.46 N ATOM 1138 CA TYR B 77 6.537 2.793 -2.810 1.00 0.48 C ATOM 1139 C TYR B 77 7.072 1.712 -1.888 1.00 0.50 C ATOM 1140 O TYR B 77 6.432 0.684 -1.692 1.00 0.65 O ATOM 1141 CB TYR B 77 5.822 3.853 -1.972 1.00 0.62 C ATOM 1142 CG TYR B 77 5.012 4.847 -2.777 1.00 0.67 C ATOM 1143 CD1 TYR B 77 3.956 4.437 -3.582 1.00 1.41 C ATOM 1144 CD2 TYR B 77 5.306 6.203 -2.724 1.00 1.39 C ATOM 1145 CE1 TYR B 77 3.219 5.352 -4.310 1.00 1.52 C ATOM 1146 CE2 TYR B 77 4.574 7.122 -3.450 1.00 1.48 C ATOM 1147 CZ TYR B 77 3.532 6.690 -4.240 1.00 1.01 C ATOM 1148 OH TYR B 77 2.794 7.601 -4.958 1.00 1.23 O ATOM 0 H TYR B 77 4.819 1.752 -3.421 1.00 0.46 H new ATOM 0 HA TYR B 77 7.365 3.258 -3.345 1.00 0.48 H new ATOM 0 HB2 TYR B 77 5.161 3.353 -1.264 1.00 0.62 H new ATOM 0 HB3 TYR B 77 6.564 4.397 -1.387 1.00 0.62 H new ATOM 0 HD1 TYR B 77 3.707 3.388 -3.640 1.00 1.41 H new ATOM 0 HD2 TYR B 77 6.122 6.545 -2.104 1.00 1.39 H new ATOM 0 HE1 TYR B 77 2.401 5.018 -4.931 1.00 1.52 H new ATOM 0 HE2 TYR B 77 4.817 8.173 -3.398 1.00 1.48 H new ATOM 0 HH TYR B 77 3.390 8.121 -5.537 1.00 1.23 H new ATOM 1158 N TYR B 78 8.237 1.959 -1.310 1.00 0.51 N ATOM 1159 CA TYR B 78 8.844 1.021 -0.387 1.00 0.57 C ATOM 1160 C TYR B 78 8.538 1.457 1.041 1.00 0.71 C ATOM 1161 O TYR B 78 8.141 2.597 1.275 1.00 1.35 O ATOM 1162 CB TYR B 78 10.354 0.939 -0.626 1.00 0.54 C ATOM 1163 CG TYR B 78 10.731 0.509 -2.032 1.00 0.60 C ATOM 1164 CD1 TYR B 78 9.775 0.062 -2.938 1.00 1.24 C ATOM 1165 CD2 TYR B 78 12.054 0.538 -2.444 1.00 1.38 C ATOM 1166 CE1 TYR B 78 10.132 -0.342 -4.210 1.00 1.31 C ATOM 1167 CE2 TYR B 78 12.418 0.137 -3.715 1.00 1.47 C ATOM 1168 CZ TYR B 78 11.454 -0.302 -4.593 1.00 0.89 C ATOM 1169 OH TYR B 78 11.813 -0.703 -5.860 1.00 1.06 O ATOM 0 H TYR B 78 8.782 2.807 -1.467 1.00 0.51 H new ATOM 0 HA TYR B 78 8.429 0.026 -0.550 1.00 0.57 H new ATOM 0 HB2 TYR B 78 10.798 1.914 -0.423 1.00 0.54 H new ATOM 0 HB3 TYR B 78 10.787 0.237 0.087 1.00 0.54 H new ATOM 0 HD1 TYR B 78 8.737 0.030 -2.642 1.00 1.24 H new ATOM 0 HD2 TYR B 78 12.815 0.881 -1.758 1.00 1.38 H new ATOM 0 HE1 TYR B 78 9.377 -0.688 -4.901 1.00 1.31 H new ATOM 0 HE2 TYR B 78 13.454 0.168 -4.018 1.00 1.47 H new ATOM 0 HH TYR B 78 12.783 -0.612 -5.970 1.00 1.06 H new ATOM 1179 N GLU B 79 8.703 0.549 1.987 1.00 0.47 N ATOM 1180 CA GLU B 79 8.418 0.854 3.387 1.00 0.49 C ATOM 1181 C GLU B 79 9.445 1.825 3.961 1.00 0.46 C ATOM 1182 O GLU B 79 9.154 2.575 4.893 1.00 0.55 O ATOM 1183 CB GLU B 79 8.402 -0.429 4.217 1.00 0.60 C ATOM 1184 CG GLU B 79 8.062 -0.202 5.681 1.00 0.85 C ATOM 1185 CD GLU B 79 8.289 -1.437 6.531 1.00 1.37 C ATOM 1186 OE1 GLU B 79 9.449 -1.889 6.622 1.00 2.06 O ATOM 1187 OE2 GLU B 79 7.306 -1.952 7.104 1.00 2.10 O ATOM 0 H GLU B 79 9.031 -0.402 1.818 1.00 0.47 H new ATOM 0 HA GLU B 79 7.436 1.325 3.432 1.00 0.49 H new ATOM 0 HB2 GLU B 79 7.677 -1.121 3.787 1.00 0.60 H new ATOM 0 HB3 GLU B 79 9.379 -0.908 4.149 1.00 0.60 H new ATOM 0 HG2 GLU B 79 8.668 0.617 6.068 1.00 0.85 H new ATOM 0 HG3 GLU B 79 7.020 0.105 5.765 1.00 0.85 H new ATOM 1194 N SER B 80 10.651 1.790 3.409 1.00 0.47 N ATOM 1195 CA SER B 80 11.734 2.649 3.871 1.00 0.55 C ATOM 1196 C SER B 80 11.469 4.127 3.576 1.00 0.58 C ATOM 1197 O SER B 80 12.153 4.999 4.113 1.00 0.94 O ATOM 1198 CB SER B 80 13.051 2.218 3.223 1.00 0.89 C ATOM 1199 OG SER B 80 13.234 2.843 1.964 1.00 1.79 O ATOM 0 H SER B 80 10.905 1.173 2.637 1.00 0.47 H new ATOM 0 HA SER B 80 11.798 2.539 4.954 1.00 0.55 H new ATOM 0 HB2 SER B 80 13.882 2.471 3.881 1.00 0.89 H new ATOM 0 HB3 SER B 80 13.060 1.135 3.099 1.00 0.89 H new ATOM 0 HG SER B 80 14.147 2.679 1.647 1.00 1.79 H new ATOM 1205 N SER B 81 10.489 4.414 2.722 1.00 0.65 N ATOM 1206 CA SER B 81 10.176 5.799 2.380 1.00 0.85 C ATOM 1207 C SER B 81 8.737 5.959 1.897 1.00 0.69 C ATOM 1208 O SER B 81 7.981 4.992 1.821 1.00 0.69 O ATOM 1209 CB SER B 81 11.140 6.306 1.317 1.00 1.25 C ATOM 1210 OG SER B 81 11.870 7.428 1.781 1.00 2.25 O ATOM 0 H SER B 81 9.905 3.717 2.260 1.00 0.65 H new ATOM 0 HA SER B 81 10.287 6.392 3.288 1.00 0.85 H new ATOM 0 HB2 SER B 81 11.830 5.510 1.039 1.00 1.25 H new ATOM 0 HB3 SER B 81 10.585 6.576 0.418 1.00 1.25 H new ATOM 0 HG SER B 81 12.483 7.732 1.079 1.00 2.25 H new ATOM 1216 N LEU B 82 8.373 7.197 1.568 1.00 0.74 N ATOM 1217 CA LEU B 82 7.031 7.507 1.084 1.00 0.73 C ATOM 1218 C LEU B 82 7.067 8.011 -0.359 1.00 0.66 C ATOM 1219 O LEU B 82 6.044 8.424 -0.904 1.00 0.69 O ATOM 1220 CB LEU B 82 6.377 8.569 1.973 1.00 0.96 C ATOM 1221 CG LEU B 82 5.775 8.059 3.285 1.00 0.82 C ATOM 1222 CD1 LEU B 82 5.004 9.170 3.982 1.00 1.42 C ATOM 1223 CD2 LEU B 82 4.869 6.864 3.034 1.00 1.17 C ATOM 0 H LEU B 82 8.993 8.005 1.629 1.00 0.74 H new ATOM 0 HA LEU B 82 6.446 6.588 1.120 1.00 0.73 H new ATOM 0 HB2 LEU B 82 7.123 9.329 2.208 1.00 0.96 H new ATOM 0 HB3 LEU B 82 5.590 9.061 1.401 1.00 0.96 H new ATOM 0 HG LEU B 82 6.591 7.740 3.934 1.00 0.82 H new ATOM 0 HD11 LEU B 82 4.582 8.791 4.913 1.00 1.42 H new ATOM 0 HD12 LEU B 82 5.677 9.999 4.199 1.00 1.42 H new ATOM 0 HD13 LEU B 82 4.199 9.517 3.334 1.00 1.42 H new ATOM 0 HD21 LEU B 82 4.452 6.518 3.980 1.00 1.17 H new ATOM 0 HD22 LEU B 82 4.059 7.156 2.366 1.00 1.17 H new ATOM 0 HD23 LEU B 82 5.445 6.060 2.576 1.00 1.17 H new ATOM 1235 N GLU B 83 8.249 7.987 -0.973 1.00 0.65 N ATOM 1236 CA GLU B 83 8.405 8.454 -2.346 1.00 0.65 C ATOM 1237 C GLU B 83 8.068 7.351 -3.348 1.00 0.61 C ATOM 1238 O GLU B 83 8.090 6.167 -3.013 1.00 0.58 O ATOM 1239 CB GLU B 83 9.834 8.949 -2.577 1.00 0.71 C ATOM 1240 CG GLU B 83 10.021 10.426 -2.271 1.00 1.01 C ATOM 1241 CD GLU B 83 11.366 10.724 -1.636 1.00 1.41 C ATOM 1242 OE1 GLU B 83 11.544 10.399 -0.444 1.00 2.05 O ATOM 1243 OE2 GLU B 83 12.239 11.283 -2.332 1.00 2.14 O ATOM 0 H GLU B 83 9.109 7.650 -0.541 1.00 0.65 H new ATOM 0 HA GLU B 83 7.709 9.279 -2.500 1.00 0.65 H new ATOM 0 HB2 GLU B 83 10.516 8.368 -1.956 1.00 0.71 H new ATOM 0 HB3 GLU B 83 10.111 8.763 -3.615 1.00 0.71 H new ATOM 0 HG2 GLU B 83 9.923 10.999 -3.193 1.00 1.01 H new ATOM 0 HG3 GLU B 83 9.226 10.758 -1.603 1.00 1.01 H new ATOM 1250 N PRO B 84 7.756 7.732 -4.601 1.00 0.64 N ATOM 1251 CA PRO B 84 7.416 6.782 -5.660 1.00 0.65 C ATOM 1252 C PRO B 84 8.634 5.991 -6.105 1.00 0.60 C ATOM 1253 O PRO B 84 9.747 6.516 -6.143 1.00 0.76 O ATOM 1254 CB PRO B 84 6.896 7.668 -6.805 1.00 0.79 C ATOM 1255 CG PRO B 84 6.727 9.029 -6.212 1.00 0.89 C ATOM 1256 CD PRO B 84 7.713 9.112 -5.085 1.00 0.73 C ATOM 0 HA PRO B 84 6.686 6.043 -5.331 1.00 0.65 H new ATOM 0 HB2 PRO B 84 7.600 7.687 -7.637 1.00 0.79 H new ATOM 0 HB3 PRO B 84 5.951 7.290 -7.196 1.00 0.79 H new ATOM 0 HG2 PRO B 84 6.916 9.805 -6.954 1.00 0.89 H new ATOM 0 HG3 PRO B 84 5.709 9.174 -5.851 1.00 0.89 H new ATOM 0 HD2 PRO B 84 8.691 9.454 -5.425 1.00 0.73 H new ATOM 0 HD3 PRO B 84 7.386 9.804 -4.309 1.00 0.73 H new ATOM 1264 N TYR B 85 8.426 4.721 -6.416 1.00 0.54 N ATOM 1265 CA TYR B 85 9.520 3.857 -6.827 1.00 0.56 C ATOM 1266 C TYR B 85 9.146 3.019 -8.049 1.00 0.64 C ATOM 1267 O TYR B 85 8.401 2.045 -7.938 1.00 0.76 O ATOM 1268 CB TYR B 85 9.909 2.948 -5.664 1.00 0.54 C ATOM 1269 CG TYR B 85 10.950 3.554 -4.744 1.00 0.53 C ATOM 1270 CD1 TYR B 85 10.691 4.732 -4.044 1.00 1.26 C ATOM 1271 CD2 TYR B 85 12.191 2.953 -4.572 1.00 1.27 C ATOM 1272 CE1 TYR B 85 11.639 5.285 -3.204 1.00 1.28 C ATOM 1273 CE2 TYR B 85 13.142 3.503 -3.733 1.00 1.32 C ATOM 1274 CZ TYR B 85 12.861 4.667 -3.052 1.00 0.65 C ATOM 1275 OH TYR B 85 13.806 5.216 -2.216 1.00 0.75 O ATOM 0 H TYR B 85 7.513 4.267 -6.392 1.00 0.54 H new ATOM 0 HA TYR B 85 10.367 4.484 -7.106 1.00 0.56 H new ATOM 0 HB2 TYR B 85 9.017 2.712 -5.084 1.00 0.54 H new ATOM 0 HB3 TYR B 85 10.290 2.007 -6.061 1.00 0.54 H new ATOM 0 HD1 TYR B 85 9.734 5.220 -4.160 1.00 1.26 H new ATOM 0 HD2 TYR B 85 12.417 2.040 -5.103 1.00 1.27 H new ATOM 0 HE1 TYR B 85 11.423 6.198 -2.669 1.00 1.28 H new ATOM 0 HE2 TYR B 85 14.101 3.022 -3.612 1.00 1.32 H new ATOM 0 HH TYR B 85 14.611 4.657 -2.221 1.00 0.75 H new ATOM 1285 N PRO B 86 9.665 3.384 -9.237 1.00 0.83 N ATOM 1286 CA PRO B 86 9.384 2.657 -10.477 1.00 0.96 C ATOM 1287 C PRO B 86 10.188 1.366 -10.584 1.00 1.14 C ATOM 1288 O PRO B 86 11.056 1.092 -9.755 1.00 1.66 O ATOM 1289 CB PRO B 86 9.811 3.645 -11.560 1.00 1.36 C ATOM 1290 CG PRO B 86 10.902 4.440 -10.930 1.00 1.52 C ATOM 1291 CD PRO B 86 10.566 4.532 -9.464 1.00 1.11 C ATOM 0 HA PRO B 86 8.341 2.347 -10.547 1.00 0.96 H new ATOM 0 HB2 PRO B 86 10.162 3.128 -12.453 1.00 1.36 H new ATOM 0 HB3 PRO B 86 8.981 4.282 -11.866 1.00 1.36 H new ATOM 0 HG2 PRO B 86 11.869 3.959 -11.078 1.00 1.52 H new ATOM 0 HG3 PRO B 86 10.968 5.432 -11.377 1.00 1.52 H new ATOM 0 HD2 PRO B 86 11.460 4.468 -8.844 1.00 1.11 H new ATOM 0 HD3 PRO B 86 10.079 5.477 -9.224 1.00 1.11 H new ATOM 1299 N ASP B 87 9.893 0.575 -11.611 1.00 1.22 N ATOM 1300 CA ASP B 87 10.588 -0.688 -11.827 1.00 1.57 C ATOM 1301 C ASP B 87 10.666 -1.020 -13.313 1.00 2.10 C ATOM 1302 O ASP B 87 11.372 -1.987 -13.667 1.00 2.57 O ATOM 1303 CB ASP B 87 9.881 -1.818 -11.076 1.00 1.92 C ATOM 1304 CG ASP B 87 8.429 -1.963 -11.486 1.00 2.42 C ATOM 1305 OD1 ASP B 87 7.866 -0.991 -12.032 1.00 2.98 O ATOM 1306 OD2 ASP B 87 7.854 -3.049 -11.260 1.00 3.00 O ATOM 1307 OXT ASP B 87 10.018 -0.310 -14.111 1.00 2.69 O ATOM 0 H ASP B 87 9.177 0.787 -12.306 1.00 1.22 H new ATOM 0 HA ASP B 87 11.603 -0.585 -11.443 1.00 1.57 H new ATOM 0 HB2 ASP B 87 10.404 -2.756 -11.261 1.00 1.92 H new ATOM 0 HB3 ASP B 87 9.936 -1.629 -10.004 1.00 1.92 H new TER 1312 ASP B 87 CONECT 43 311 CONECT 218 639 CONECT 311 43 CONECT 429 481 CONECT 481 429 CONECT 639 218 CONECT 683 857 CONECT 857 683 CONECT 867 936 CONECT 936 867 END