USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 495 hydrogens (0 hets) HEADER TOXIN 30-MAR-99 1CHV TITLE ELUCIDATION OF THE SOLUTION STRUCTURE OF CARDIOTOXIN TITLE 2 ANALOGUE V FROM THE TAIWAN COBRA (NAJA NAJA ATRA) VENOM COMPND MOL_ID: 1; COMPND 2 MOLECULE: PROTEIN (CARDIOTOXIN ANALOGUE V); COMPND 3 CHAIN: S SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NAJA ATRA; SOURCE 3 ORGANISM_COMMON: CHINESE COBRA; SOURCE 4 ORGANISM_TAXID: 8656; SOURCE 5 OTHER_DETAILS: CTX V OBTAINED FROM THE SNAKE (NAJA NAJA SOURCE 6 ATRA) VENOM KEYWDS CARDIOTOXINS, CYTOTOXINS EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR G.JAYARAMAN,T.K.S.KUMAR,C.C.TSAI,C.YU REVDAT 3 24-FEB-09 1CHV 1 VERSN REVDAT 2 29-MAR-05 1CHV 1 JRNL REVDAT 1 30-MAR-00 1CHV 0 JRNL AUTH G.JAYARAMAN,T.K.S.KUMAR,C.C.TSAI,S.H.CHOU,C.L.HO, JRNL AUTH 2 C.YU JRNL TITL ELUCIDATION OF THE SOLUTION STRUCTURE OF JRNL TITL 2 CARDIOTOXIN ANALOGUE V FROM THE TAIWAN COBRA (NAJA JRNL TITL 3 NAJA ATRA)--IDENTIFICATION OF STRUCTURAL FEATURES JRNL TITL 4 IMPORTANT FOR THE LETHAL ACTION OF SNAKE VENOM JRNL TITL 5 CARDIOTOXINS JRNL REF PROTEIN SCI. V. 9 637 2000 JRNL REFN ISSN 0961-8368 JRNL PMID 10794406 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH T.SIVARAMAN,T.K.S.KUMAR,P.W.YANG,C.YU REMARK 1 TITL CARDIOTOXIN-LIKE BASIC PROTEIN (CLBP) FROM NAJA REMARK 1 TITL 2 NAJA ATRA IS NOT A CARDIOTOXIN REMARK 1 REF TOXICON V. 35 1367 1997 REMARK 1 REFN ISSN 0041-0101 REMARK 1 DOI 10.1016/S0041-0101(96)00205-X REMARK 1 REFERENCE 2 REMARK 1 AUTH T.K.S.KUMAR,G.JAYARAMAN,C.S.LEE,A.I.ARUNKUMAR, REMARK 1 AUTH 2 T.SIVARAMAN,D.SAMUEL,C.YU REMARK 1 TITL SNAKE VENOM CARDIOTOXINS-STRUCTURE, DYNAMICS, REMARK 1 TITL 2 FUNCTION AND FOLDING REMARK 1 REF J.BIOMOL.STRUCT.DYN. V. 15 431 1997 REMARK 1 REFN ISSN 0739-1102 REMARK 1 REFERENCE 3 REMARK 1 AUTH S.H.CHIOU,C.C.HUANG,H.C.HUANG,S.T.CHEN,K.T.WANG, REMARK 1 AUTH 2 C.C.YANG REMARK 1 TITL SEQUENCE COMPARISON AND COMPUTER MODELLING OF REMARK 1 TITL 2 CARDIOTOXINS AND COBROTOXIN ISOLATED FROM TAIWAN REMARK 1 TITL 3 COBRA REMARK 1 REF BIOCHEM.BIOPHYS.RES.COMMUN. V. 206 22 1995 REMARK 1 REFN ISSN 0006-291X REMARK 1 DOI 10.1006/BBRC.1995.1004 REMARK 1 REFERENCE 4 REMARK 1 AUTH M.TAKECHI,Y.TANAKA,K.HAYASHI REMARK 1 TITL AMINO ACID SEQUENCE OF A CARDIOTOXIN-LIKE BASIC REMARK 1 TITL 2 POLYPEPTIDE (CLBP) WITH LOW CYTOTOXIC ACTIVITY REMARK 1 TITL 3 ISOLATED FROM THE VENOM OF FORMOSAN COBRA (NAJA REMARK 1 TITL 4 NAJA ATRA) REMARK 1 REF BIOCHEM.INT. V. 11 795 1985 REMARK 1 REFN ISSN 0158-5231 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR REMARK 3 AUTHORS : NILGES,KUSEWSKI,BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REFINE.INP REMARK 4 REMARK 4 1CHV COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 31-MAR-99. REMARK 100 THE RCSB ID CODE IS RCSB000756. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 293 REMARK 210 PH : 3.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : 90% H2O AND 10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY, TOCSY, NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : DMX600 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: MEAN STRUCTURE. NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 TYR S 11 CB - CG - CD1 ANGL. DEV. = 5.5 DEGREES REMARK 500 ALA S 16 CB - CA - C ANGL. DEV. = 10.0 DEGREES REMARK 500 TYR S 22 CB - CG - CD2 ANGL. DEV. = 3.9 DEGREES REMARK 500 ARG S 36 NH1 - CZ - NH2 ANGL. DEV. = 6.9 DEGREES REMARK 500 ARG S 36 NE - CZ - NH1 ANGL. DEV. = -4.0 DEGREES REMARK 500 VAL S 41 CB - CA - C ANGL. DEV. = 12.3 DEGREES REMARK 500 LYS S 50 CB - CA - C ANGL. DEV. = 13.7 DEGREES REMARK 500 TYR S 51 CB - CG - CD2 ANGL. DEV. = -3.9 DEGREES REMARK 500 ASP S 57 CB - CG - OD2 ANGL. DEV. = 5.6 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 LEU S 6 -138.31 64.24 REMARK 500 VAL S 7 -60.55 -132.41 REMARK 500 TYR S 11 110.57 45.11 REMARK 500 ALA S 16 -144.04 80.60 REMARK 500 ASN S 19 -65.43 -107.53 REMARK 500 LYS S 23 139.39 -177.42 REMARK 500 MET S 24 99.35 -67.09 REMARK 500 MET S 31 99.11 -66.13 REMARK 500 PRO S 33 106.97 -52.71 REMARK 500 VAL S 34 -107.54 -63.50 REMARK 500 ILE S 39 -102.79 -178.92 REMARK 500 ASP S 40 -32.35 -179.25 REMARK 500 CYS S 42 -59.97 -129.62 REMARK 500 PRO S 43 -128.07 -87.69 REMARK 500 LYS S 44 -158.12 50.55 REMARK 500 SER S 46 -83.79 -85.91 REMARK 500 LEU S 47 -88.07 -175.18 REMARK 500 VAL S 49 87.22 -151.98 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 LYS S 2 CYS S 3 -147.46 REMARK 500 LYS S 5 LEU S 6 -147.30 REMARK 500 LYS S 18 ASN S 19 -137.49 REMARK 500 VAL S 49 LYS S 50 149.62 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 TYR S 22 0.09 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 1CHV S 1 60 UNP P07525 CX5T_NAJAT 1 60 SEQRES 1 S 60 LEU LYS CYS ASN LYS LEU VAL PRO LEU PHE TYR LYS THR SEQRES 2 S 60 CYS PRO ALA GLY LYS ASN LEU CYS TYR LYS MET PHE MET SEQRES 3 S 60 VAL SER ASN LYS MET VAL PRO VAL LYS ARG GLY CYS ILE SEQRES 4 S 60 ASP VAL CYS PRO LYS SER SER LEU LEU VAL LYS TYR VAL SEQRES 5 S 60 CYS CYS ASN THR ASP ARG CYS ASN SHEET 1 A 3 VAL S 32 CYS S 38 0 SHEET 2 A 3 CYS S 21 MET S 26 -1 O TYR S 22 N GLY S 37 SHEET 3 A 3 LYS S 50 TYR S 51 -1 O LYS S 50 N PHE S 25 SSBOND *** CYS S 3 CYS S 21 1555 1555 2.12 SSBOND *** CYS S 14 CYS S 38 1555 1555 2.11 SSBOND *** CYS S 42 CYS S 53 1555 1555 2.04 SSBOND *** CYS S 54 CYS S 59 1555 1555 2.01 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: S 55 ASN : amide:sc= 0.451! C(o=0.63!,f=-7.2!) USER MOD Set 1.2: S 56 THR OG1 : rot 62:sc= 0.178 USER MOD Single : S 1 LEU N :NH3+ -159:sc= -2.24! (180deg=-2.64!) USER MOD Single : S 2 LYS NZ :NH3+ 128:sc= 1.25 (180deg=0.694) USER MOD Single : S 4 ASN : amide:sc= -0.22 K(o=-0.22,f=-4.4!) USER MOD Single : S 5 LYS NZ :NH3+ 149:sc= -0.0133 (180deg=-0.905) USER MOD Single : S 11 TYR OH : rot 180:sc= 0 USER MOD Single : S 12 LYS NZ :NH3+ -135:sc= -0.642! (180deg=-1.21!) USER MOD Single : S 13 THR OG1 : rot 180:sc= 0.116 USER MOD Single : S 18 LYS NZ :NH3+ -119:sc= 0.543 (180deg=-4.1!) USER MOD Single : S 19 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : S 22 TYR OH : rot 180:sc= 0 USER MOD Single : S 23 LYS NZ :NH3+ -125:sc= 1.59 (180deg=-0.745!) USER MOD Single : S 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : S 26 MET CE :methyl -117:sc= -0.492 (180deg=-1.28) USER MOD Single : S 28 SER OG : rot 180:sc= 0.07 USER MOD Single : S 29 ASN : amide:sc= -0.736 K(o=-0.74,f=-8.1!) USER MOD Single : S 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 31 MET CE :methyl 158:sc= -0.0639 (180deg=-0.483) USER MOD Single : S 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 45 SER OG : rot 25:sc= 1.08 USER MOD Single : S 46 SER OG : rot -63:sc= 1.52 USER MOD Single : S 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 51 TYR OH : rot 180:sc= 0 USER MOD Single : S 60 ASN : amide:sc= -1.8! K(o=-1.8!,f=-2.7) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU S 1 18.232 55.526 22.545 1.00 1.52 N ATOM 2 CA LEU S 1 18.114 56.568 23.429 1.00 0.88 C ATOM 3 C LEU S 1 16.644 56.949 23.777 1.00 0.62 C ATOM 4 O LEU S 1 16.134 56.857 24.927 1.00 0.72 O ATOM 5 CB LEU S 1 18.876 57.765 22.941 1.00 1.31 C ATOM 6 CG LEU S 1 19.186 58.761 24.025 1.00 1.82 C ATOM 7 CD1 LEU S 1 17.918 59.377 24.665 1.00 2.47 C ATOM 8 CD2 LEU S 1 20.218 58.216 25.028 1.00 2.67 C ATOM 0 H1 LEU S 1 19.178 55.103 22.631 1.00 1.52 H new ATOM 0 H2 LEU S 1 17.511 54.807 22.757 1.00 1.52 H new ATOM 0 H3 LEU S 1 18.096 55.876 21.575 1.00 1.52 H new ATOM 0 HA LEU S 1 18.551 56.215 24.363 1.00 0.88 H new ATOM 0 HB2 LEU S 1 19.809 57.432 22.487 1.00 1.31 H new ATOM 0 HB3 LEU S 1 18.300 58.259 22.159 1.00 1.31 H new ATOM 0 HG LEU S 1 19.674 59.612 23.551 1.00 1.82 H new ATOM 0 HD11 LEU S 1 18.209 60.087 25.439 1.00 2.47 H new ATOM 0 HD12 LEU S 1 17.338 59.893 23.900 1.00 2.47 H new ATOM 0 HD13 LEU S 1 17.313 58.586 25.107 1.00 2.47 H new ATOM 0 HD21 LEU S 1 20.413 58.967 25.794 1.00 2.67 H new ATOM 0 HD22 LEU S 1 19.828 57.313 25.497 1.00 2.67 H new ATOM 0 HD23 LEU S 1 21.145 57.982 24.505 1.00 2.67 H new ATOM 22 N LYS S 2 15.914 57.445 22.663 1.00 0.46 N ATOM 23 CA LYS S 2 14.459 57.655 22.967 1.00 0.41 C ATOM 24 C LYS S 2 13.849 56.258 23.021 1.00 0.34 C ATOM 25 O LYS S 2 13.628 55.623 22.003 1.00 0.43 O ATOM 26 CB LYS S 2 13.715 58.559 21.929 1.00 0.63 C ATOM 27 CG LYS S 2 14.409 59.741 21.324 1.00 0.73 C ATOM 28 CD LYS S 2 15.539 59.344 20.273 1.00 0.82 C ATOM 29 CE LYS S 2 15.644 60.366 19.164 1.00 1.26 C ATOM 30 NZ LYS S 2 16.831 60.073 18.246 1.00 1.98 N ATOM 0 H LYS S 2 16.254 57.663 21.726 1.00 0.46 H new ATOM 0 HA LYS S 2 14.353 58.196 23.907 1.00 0.41 H new ATOM 0 HB2 LYS S 2 13.399 57.915 21.108 1.00 0.63 H new ATOM 0 HB3 LYS S 2 12.810 58.928 22.412 1.00 0.63 H new ATOM 0 HG2 LYS S 2 13.670 60.373 20.830 1.00 0.73 H new ATOM 0 HG3 LYS S 2 14.857 60.336 22.120 1.00 0.73 H new ATOM 0 HD2 LYS S 2 16.499 59.258 20.783 1.00 0.82 H new ATOM 0 HD3 LYS S 2 15.315 58.365 19.848 1.00 0.82 H new ATOM 0 HE2 LYS S 2 14.723 60.368 18.581 1.00 1.26 H new ATOM 0 HE3 LYS S 2 15.752 61.362 19.594 1.00 1.26 H new ATOM 0 HZ1 LYS S 2 16.508 60.052 17.257 1.00 1.98 H new ATOM 0 HZ2 LYS S 2 17.550 60.816 18.360 1.00 1.98 H new ATOM 0 HZ3 LYS S 2 17.243 59.151 18.495 1.00 1.98 H new ATOM 44 N CYS S 3 13.609 55.656 24.270 1.00 0.33 N ATOM 45 CA CYS S 3 13.731 54.184 24.383 1.00 0.32 C ATOM 46 C CYS S 3 12.866 53.639 25.515 1.00 0.30 C ATOM 47 O CYS S 3 12.443 54.371 26.355 1.00 0.32 O ATOM 48 CB CYS S 3 15.213 53.709 24.674 1.00 0.44 C ATOM 49 SG CYS S 3 16.315 53.793 23.215 1.00 0.32 S ATOM 0 H CYS S 3 13.353 56.148 25.126 1.00 0.33 H new ATOM 0 HA CYS S 3 13.405 53.801 23.416 1.00 0.32 H new ATOM 0 HB2 CYS S 3 15.632 54.324 25.470 1.00 0.44 H new ATOM 0 HB3 CYS S 3 15.190 52.683 25.042 1.00 0.44 H new ATOM 54 N ASN S 4 12.517 52.348 25.379 1.00 0.31 N ATOM 55 CA ASN S 4 11.530 51.658 26.232 1.00 0.34 C ATOM 56 C ASN S 4 12.099 51.387 27.563 1.00 0.35 C ATOM 57 O ASN S 4 12.816 50.384 27.686 1.00 0.40 O ATOM 58 CB ASN S 4 11.079 50.393 25.558 1.00 0.42 C ATOM 59 CG ASN S 4 10.375 50.653 24.250 1.00 1.20 C ATOM 60 OD1 ASN S 4 10.723 51.537 23.460 1.00 1.83 O ATOM 61 ND2 ASN S 4 9.418 49.736 23.964 1.00 2.02 N ATOM 0 H ASN S 4 12.919 51.744 24.662 1.00 0.31 H new ATOM 0 HA ASN S 4 10.661 52.301 26.373 1.00 0.34 H new ATOM 0 HB2 ASN S 4 11.943 49.752 25.381 1.00 0.42 H new ATOM 0 HB3 ASN S 4 10.410 49.849 26.225 1.00 0.42 H new ATOM 0 HD21 ASN S 4 8.947 49.755 23.059 1.00 2.02 H new ATOM 0 HD22 ASN S 4 9.169 49.027 24.654 1.00 2.02 H new ATOM 68 N LYS S 5 11.760 52.273 28.516 1.00 0.35 N ATOM 69 CA LYS S 5 12.213 52.298 29.913 1.00 0.40 C ATOM 70 C LYS S 5 11.111 51.643 30.701 1.00 0.47 C ATOM 71 O LYS S 5 10.047 52.213 30.849 1.00 1.02 O ATOM 72 CB LYS S 5 12.463 53.818 30.364 1.00 0.44 C ATOM 73 CG LYS S 5 12.594 54.235 31.843 1.00 1.24 C ATOM 74 CD LYS S 5 12.985 55.734 32.026 1.00 1.75 C ATOM 75 CE LYS S 5 13.283 56.609 30.722 1.00 2.32 C ATOM 76 NZ LYS S 5 12.194 56.992 29.776 1.00 2.82 N ATOM 0 H LYS S 5 11.119 53.041 28.314 1.00 0.35 H new ATOM 0 HA LYS S 5 13.155 51.772 30.069 1.00 0.40 H new ATOM 0 HB2 LYS S 5 13.376 54.144 29.866 1.00 0.44 H new ATOM 0 HB3 LYS S 5 11.645 54.405 29.946 1.00 0.44 H new ATOM 0 HG2 LYS S 5 11.648 54.048 32.352 1.00 1.24 H new ATOM 0 HG3 LYS S 5 13.345 53.609 32.325 1.00 1.24 H new ATOM 0 HD2 LYS S 5 12.180 56.222 32.576 1.00 1.75 H new ATOM 0 HD3 LYS S 5 13.871 55.770 32.659 1.00 1.75 H new ATOM 0 HE2 LYS S 5 13.749 57.534 31.061 1.00 2.32 H new ATOM 0 HE3 LYS S 5 14.032 56.069 30.142 1.00 2.32 H new ATOM 0 HZ1 LYS S 5 12.418 57.911 29.343 1.00 2.82 H new ATOM 0 HZ2 LYS S 5 12.110 56.270 29.032 1.00 2.82 H new ATOM 0 HZ3 LYS S 5 11.294 57.063 30.293 1.00 2.82 H new ATOM 90 N LEU S 6 11.453 50.348 31.066 1.00 0.82 N ATOM 91 CA LEU S 6 10.396 49.288 31.172 1.00 0.87 C ATOM 92 C LEU S 6 9.803 49.076 29.745 1.00 0.77 C ATOM 93 O LEU S 6 10.590 49.126 28.784 1.00 0.82 O ATOM 94 CB LEU S 6 9.397 49.613 32.336 1.00 0.98 C ATOM 95 CG LEU S 6 8.689 48.369 32.958 1.00 1.26 C ATOM 96 CD1 LEU S 6 9.673 47.761 34.016 1.00 1.75 C ATOM 97 CD2 LEU S 6 7.338 48.755 33.592 1.00 1.94 C ATOM 0 H LEU S 6 12.401 50.036 31.279 1.00 0.82 H new ATOM 0 HA LEU S 6 10.787 48.317 31.476 1.00 0.87 H new ATOM 0 HB2 LEU S 6 9.938 50.137 33.124 1.00 0.98 H new ATOM 0 HB3 LEU S 6 8.636 50.297 31.962 1.00 0.98 H new ATOM 0 HG LEU S 6 8.460 47.631 32.189 1.00 1.26 H new ATOM 0 HD11 LEU S 6 9.216 46.885 34.477 1.00 1.75 H new ATOM 0 HD12 LEU S 6 10.601 47.469 33.524 1.00 1.75 H new ATOM 0 HD13 LEU S 6 9.887 48.505 34.783 1.00 1.75 H new ATOM 0 HD21 LEU S 6 6.869 47.868 34.017 1.00 1.94 H new ATOM 0 HD22 LEU S 6 7.503 49.491 34.379 1.00 1.94 H new ATOM 0 HD23 LEU S 6 6.686 49.180 32.829 1.00 1.94 H new ATOM 109 N VAL S 7 8.452 48.925 29.628 1.00 0.74 N ATOM 110 CA VAL S 7 7.932 48.585 28.294 1.00 0.75 C ATOM 111 C VAL S 7 6.760 49.443 27.889 1.00 0.82 C ATOM 112 O VAL S 7 6.827 50.028 26.813 1.00 1.07 O ATOM 113 CB VAL S 7 7.572 47.016 28.139 1.00 0.79 C ATOM 114 CG1 VAL S 7 7.086 46.698 26.735 1.00 0.83 C ATOM 115 CG2 VAL S 7 8.791 46.141 28.429 1.00 0.81 C ATOM 0 H VAL S 7 7.765 49.025 30.375 1.00 0.74 H new ATOM 0 HA VAL S 7 8.751 48.800 27.607 1.00 0.75 H new ATOM 0 HB VAL S 7 6.782 46.804 28.859 1.00 0.79 H new ATOM 0 HG11 VAL S 7 6.852 45.636 26.663 1.00 0.83 H new ATOM 0 HG12 VAL S 7 6.191 47.282 26.519 1.00 0.83 H new ATOM 0 HG13 VAL S 7 7.865 46.948 26.015 1.00 0.83 H new ATOM 0 HG21 VAL S 7 8.520 45.091 28.317 1.00 0.81 H new ATOM 0 HG22 VAL S 7 9.590 46.386 27.729 1.00 0.81 H new ATOM 0 HG23 VAL S 7 9.134 46.321 29.448 1.00 0.81 H new ATOM 125 N PRO S 8 5.635 49.425 28.639 1.00 0.85 N ATOM 126 CA PRO S 8 4.449 50.017 27.956 1.00 0.96 C ATOM 127 C PRO S 8 4.448 51.547 27.724 1.00 0.71 C ATOM 128 O PRO S 8 3.603 52.097 27.041 1.00 1.14 O ATOM 129 CB PRO S 8 3.355 49.598 28.970 1.00 1.34 C ATOM 130 CG PRO S 8 4.040 49.390 30.296 1.00 1.45 C ATOM 131 CD PRO S 8 5.394 48.822 29.960 1.00 1.11 C ATOM 0 HA PRO S 8 4.354 49.673 26.926 1.00 0.96 H new ATOM 0 HB2 PRO S 8 2.587 50.368 29.049 1.00 1.34 H new ATOM 0 HB3 PRO S 8 2.858 48.684 28.645 1.00 1.34 H new ATOM 0 HG2 PRO S 8 4.132 50.329 30.843 1.00 1.45 H new ATOM 0 HG3 PRO S 8 3.473 48.707 30.929 1.00 1.45 H new ATOM 0 HD2 PRO S 8 6.153 49.108 30.688 1.00 1.11 H new ATOM 0 HD3 PRO S 8 5.385 47.733 29.920 1.00 1.11 H new ATOM 139 N LEU S 9 5.436 52.239 28.357 1.00 0.63 N ATOM 140 CA LEU S 9 5.748 53.598 27.999 1.00 0.82 C ATOM 141 C LEU S 9 6.670 53.615 26.867 1.00 0.75 C ATOM 142 O LEU S 9 7.788 54.187 26.900 1.00 0.95 O ATOM 143 CB LEU S 9 6.446 54.307 29.279 1.00 1.20 C ATOM 144 CG LEU S 9 5.772 54.115 30.680 1.00 1.55 C ATOM 145 CD1 LEU S 9 6.744 54.762 31.757 1.00 2.05 C ATOM 146 CD2 LEU S 9 4.430 54.875 30.718 1.00 2.23 C ATOM 0 H LEU S 9 6.010 51.857 29.108 1.00 0.63 H new ATOM 0 HA LEU S 9 4.840 54.130 27.716 1.00 0.82 H new ATOM 0 HB2 LEU S 9 7.470 53.940 29.347 1.00 1.20 H new ATOM 0 HB3 LEU S 9 6.503 55.377 29.079 1.00 1.20 H new ATOM 0 HG LEU S 9 5.594 53.058 30.878 1.00 1.55 H new ATOM 0 HD11 LEU S 9 6.311 54.650 32.751 1.00 2.05 H new ATOM 0 HD12 LEU S 9 7.711 54.259 31.723 1.00 2.05 H new ATOM 0 HD13 LEU S 9 6.878 55.821 31.537 1.00 2.05 H new ATOM 0 HD21 LEU S 9 3.963 54.740 31.694 1.00 2.23 H new ATOM 0 HD22 LEU S 9 4.608 55.936 30.545 1.00 2.23 H new ATOM 0 HD23 LEU S 9 3.770 54.486 29.943 1.00 2.23 H new ATOM 158 N PHE S 10 6.223 53.106 25.762 1.00 0.58 N ATOM 159 CA PHE S 10 7.193 52.779 24.719 1.00 0.54 C ATOM 160 C PHE S 10 7.781 53.939 23.998 1.00 0.44 C ATOM 161 O PHE S 10 7.011 54.868 23.586 1.00 0.48 O ATOM 162 CB PHE S 10 6.575 51.881 23.635 1.00 0.63 C ATOM 163 CG PHE S 10 5.135 51.500 23.920 1.00 0.78 C ATOM 164 CD1 PHE S 10 4.085 52.424 23.808 1.00 1.70 C ATOM 165 CD2 PHE S 10 4.810 50.185 24.144 1.00 1.24 C ATOM 166 CE1 PHE S 10 2.759 52.014 24.036 1.00 1.94 C ATOM 167 CE2 PHE S 10 3.504 49.755 24.281 1.00 1.40 C ATOM 168 CZ PHE S 10 2.475 50.652 24.275 1.00 1.38 C ATOM 0 H PHE S 10 5.246 52.909 25.547 1.00 0.58 H new ATOM 0 HA PHE S 10 7.984 52.283 25.281 1.00 0.54 H new ATOM 0 HB2 PHE S 10 6.624 52.396 22.675 1.00 0.63 H new ATOM 0 HB3 PHE S 10 7.172 50.974 23.541 1.00 0.63 H new ATOM 0 HD1 PHE S 10 4.295 53.451 23.547 1.00 1.70 H new ATOM 0 HD2 PHE S 10 5.606 49.459 24.216 1.00 1.24 H new ATOM 0 HE1 PHE S 10 1.959 52.740 24.028 1.00 1.94 H new ATOM 0 HE2 PHE S 10 3.296 48.701 24.394 1.00 1.40 H new ATOM 0 HZ PHE S 10 1.461 50.325 24.450 1.00 1.38 H new ATOM 178 N TYR S 11 9.124 53.905 23.971 1.00 0.38 N ATOM 179 CA TYR S 11 10.039 54.951 23.477 1.00 0.33 C ATOM 180 C TYR S 11 9.680 56.413 23.952 1.00 0.35 C ATOM 181 O TYR S 11 8.739 57.041 23.530 1.00 0.38 O ATOM 182 CB TYR S 11 10.279 54.728 21.889 1.00 0.33 C ATOM 183 CG TYR S 11 9.141 54.923 20.934 1.00 0.40 C ATOM 184 CD1 TYR S 11 8.010 54.021 20.735 1.00 1.22 C ATOM 185 CD2 TYR S 11 9.133 56.069 20.170 1.00 1.36 C ATOM 186 CE1 TYR S 11 6.920 54.338 19.886 1.00 1.26 C ATOM 187 CE2 TYR S 11 8.086 56.358 19.269 1.00 1.42 C ATOM 188 CZ TYR S 11 7.009 55.530 19.199 1.00 0.65 C ATOM 189 OH TYR S 11 5.955 55.928 18.425 1.00 0.80 O ATOM 0 H TYR S 11 9.634 53.092 24.317 1.00 0.38 H new ATOM 0 HA TYR S 11 11.012 54.841 23.955 1.00 0.33 H new ATOM 0 HB2 TYR S 11 11.081 55.400 21.583 1.00 0.33 H new ATOM 0 HB3 TYR S 11 10.647 53.711 21.754 1.00 0.33 H new ATOM 0 HD1 TYR S 11 8.004 53.075 21.255 1.00 1.22 H new ATOM 0 HD2 TYR S 11 9.952 56.767 20.263 1.00 1.36 H new ATOM 0 HE1 TYR S 11 6.068 53.683 19.783 1.00 1.26 H new ATOM 0 HE2 TYR S 11 8.140 57.233 18.638 1.00 1.42 H new ATOM 0 HH TYR S 11 6.165 56.788 18.004 1.00 0.80 H new ATOM 199 N LYS S 12 10.574 56.926 24.837 1.00 0.43 N ATOM 200 CA LYS S 12 10.750 58.371 24.945 1.00 0.51 C ATOM 201 C LYS S 12 12.174 58.655 25.618 1.00 0.49 C ATOM 202 O LYS S 12 12.935 57.726 25.991 1.00 0.46 O ATOM 203 CB LYS S 12 9.598 59.140 25.712 1.00 0.57 C ATOM 204 CG LYS S 12 8.255 59.296 24.981 1.00 1.33 C ATOM 205 CD LYS S 12 7.163 58.418 25.580 1.00 2.08 C ATOM 206 CE LYS S 12 5.964 58.287 24.623 1.00 2.67 C ATOM 207 NZ LYS S 12 6.090 57.017 23.925 1.00 3.11 N ATOM 0 H LYS S 12 11.159 56.370 25.460 1.00 0.43 H new ATOM 0 HA LYS S 12 10.699 58.769 23.932 1.00 0.51 H new ATOM 0 HB2 LYS S 12 9.413 58.622 26.653 1.00 0.57 H new ATOM 0 HB3 LYS S 12 9.964 60.135 25.963 1.00 0.57 H new ATOM 0 HG2 LYS S 12 7.942 60.339 25.021 1.00 1.33 H new ATOM 0 HG3 LYS S 12 8.385 59.042 23.929 1.00 1.33 H new ATOM 0 HD2 LYS S 12 7.567 57.429 25.798 1.00 2.08 H new ATOM 0 HD3 LYS S 12 6.831 58.843 26.527 1.00 2.08 H new ATOM 0 HE2 LYS S 12 5.026 58.327 25.177 1.00 2.67 H new ATOM 0 HE3 LYS S 12 5.950 59.114 23.913 1.00 2.67 H new ATOM 0 HZ1 LYS S 12 5.899 57.157 22.912 1.00 3.11 H new ATOM 0 HZ2 LYS S 12 7.054 56.647 24.048 1.00 3.11 H new ATOM 0 HZ3 LYS S 12 5.406 56.337 24.315 1.00 3.11 H new ATOM 221 N THR S 13 12.550 59.944 25.672 1.00 0.58 N ATOM 222 CA THR S 13 13.979 60.357 25.971 1.00 0.60 C ATOM 223 C THR S 13 14.484 59.860 27.377 1.00 0.56 C ATOM 224 O THR S 13 13.658 59.451 28.191 1.00 0.79 O ATOM 225 CB THR S 13 14.094 61.842 25.610 1.00 0.71 C ATOM 226 OG1 THR S 13 13.023 62.038 24.687 1.00 1.66 O ATOM 227 CG2 THR S 13 15.481 62.028 24.910 1.00 1.35 C ATOM 0 H THR S 13 11.913 60.726 25.519 1.00 0.58 H new ATOM 0 HA THR S 13 14.714 59.844 25.351 1.00 0.60 H new ATOM 0 HB THR S 13 14.034 62.537 26.447 1.00 0.71 H new ATOM 0 HG1 THR S 13 13.011 62.973 24.394 1.00 1.66 H new ATOM 0 HG21 THR S 13 15.611 63.074 24.632 1.00 1.35 H new ATOM 0 HG22 THR S 13 16.276 61.733 25.594 1.00 1.35 H new ATOM 0 HG23 THR S 13 15.523 61.407 24.015 1.00 1.35 H new ATOM 235 N CYS S 14 15.817 60.022 27.674 1.00 0.52 N ATOM 236 CA CYS S 14 16.611 59.353 28.816 1.00 0.52 C ATOM 237 C CYS S 14 17.597 60.470 29.310 1.00 0.58 C ATOM 238 O CYS S 14 17.948 61.324 28.482 1.00 1.15 O ATOM 239 CB CYS S 14 17.458 58.160 28.370 1.00 0.73 C ATOM 240 SG CYS S 14 16.309 56.779 28.049 1.00 1.00 S ATOM 0 H CYS S 14 16.407 60.640 27.117 1.00 0.52 H new ATOM 0 HA CYS S 14 15.915 58.972 29.563 1.00 0.52 H new ATOM 0 HB2 CYS S 14 18.027 58.405 27.473 1.00 0.73 H new ATOM 0 HB3 CYS S 14 18.180 57.890 29.141 1.00 0.73 H new ATOM 245 N PRO S 15 17.980 60.510 30.631 1.00 0.91 N ATOM 246 CA PRO S 15 18.723 61.650 31.217 1.00 1.13 C ATOM 247 C PRO S 15 20.220 61.469 31.063 1.00 1.03 C ATOM 248 O PRO S 15 20.778 60.549 31.683 1.00 1.86 O ATOM 249 CB PRO S 15 18.297 61.664 32.699 1.00 2.05 C ATOM 250 CG PRO S 15 17.929 60.110 32.953 1.00 2.43 C ATOM 251 CD PRO S 15 17.394 59.610 31.591 1.00 1.71 C ATOM 0 HA PRO S 15 18.498 62.593 30.720 1.00 1.13 H new ATOM 0 HB2 PRO S 15 19.100 62.006 33.352 1.00 2.05 H new ATOM 0 HB3 PRO S 15 17.444 62.320 32.873 1.00 2.05 H new ATOM 0 HG2 PRO S 15 18.804 59.542 33.268 1.00 2.43 H new ATOM 0 HG3 PRO S 15 17.180 60.003 33.737 1.00 2.43 H new ATOM 0 HD2 PRO S 15 17.689 58.578 31.402 1.00 1.71 H new ATOM 0 HD3 PRO S 15 16.305 59.642 31.554 1.00 1.71 H new ATOM 259 N ALA S 16 20.728 62.504 30.380 1.00 1.10 N ATOM 260 CA ALA S 16 22.074 62.892 30.536 1.00 1.54 C ATOM 261 C ALA S 16 22.895 61.887 29.629 1.00 1.03 C ATOM 262 O ALA S 16 22.450 61.347 28.646 1.00 1.30 O ATOM 263 CB ALA S 16 22.470 63.102 32.009 1.00 2.56 C ATOM 0 H ALA S 16 20.197 63.070 29.718 1.00 1.10 H new ATOM 0 HA ALA S 16 22.307 63.896 30.181 1.00 1.54 H new ATOM 0 HB1 ALA S 16 23.517 63.399 32.065 1.00 2.56 H new ATOM 0 HB2 ALA S 16 21.847 63.883 32.446 1.00 2.56 H new ATOM 0 HB3 ALA S 16 22.327 62.173 32.560 1.00 2.56 H new ATOM 269 N GLY S 17 24.108 61.567 30.202 1.00 0.89 N ATOM 270 CA GLY S 17 25.006 60.580 29.563 1.00 1.02 C ATOM 271 C GLY S 17 24.724 59.195 30.090 1.00 0.91 C ATOM 272 O GLY S 17 25.409 58.533 30.869 1.00 1.23 O ATOM 0 H GLY S 17 24.460 61.969 31.071 1.00 0.89 H new ATOM 0 HA2 GLY S 17 24.868 60.600 28.482 1.00 1.02 H new ATOM 0 HA3 GLY S 17 26.045 60.845 29.757 1.00 1.02 H new ATOM 276 N LYS S 18 23.516 58.809 29.690 1.00 0.70 N ATOM 277 CA LYS S 18 23.041 57.382 29.916 1.00 0.65 C ATOM 278 C LYS S 18 22.751 56.941 28.514 1.00 0.63 C ATOM 279 O LYS S 18 21.768 57.459 27.959 1.00 0.88 O ATOM 280 CB LYS S 18 21.757 57.346 30.777 1.00 0.83 C ATOM 281 CG LYS S 18 21.940 58.124 32.120 1.00 1.35 C ATOM 282 CD LYS S 18 22.738 57.094 33.049 1.00 1.73 C ATOM 283 CE LYS S 18 24.268 57.359 33.244 1.00 2.28 C ATOM 284 NZ LYS S 18 25.199 56.545 32.514 1.00 2.89 N ATOM 0 H LYS S 18 22.843 59.415 29.220 1.00 0.70 H new ATOM 0 HA LYS S 18 23.758 56.757 30.448 1.00 0.65 H new ATOM 0 HB2 LYS S 18 20.930 57.779 30.215 1.00 0.83 H new ATOM 0 HB3 LYS S 18 21.490 56.311 30.990 1.00 0.83 H new ATOM 0 HG2 LYS S 18 22.499 59.048 31.974 1.00 1.35 H new ATOM 0 HG3 LYS S 18 20.980 58.398 32.558 1.00 1.35 H new ATOM 0 HD2 LYS S 18 22.266 57.087 34.032 1.00 1.73 H new ATOM 0 HD3 LYS S 18 22.617 56.095 32.630 1.00 1.73 H new ATOM 0 HE2 LYS S 18 24.461 58.400 32.983 1.00 2.28 H new ATOM 0 HE3 LYS S 18 24.492 57.249 34.305 1.00 2.28 H new ATOM 0 HZ1 LYS S 18 25.801 56.022 33.182 1.00 2.89 H new ATOM 0 HZ2 LYS S 18 24.678 55.872 31.917 1.00 2.89 H new ATOM 0 HZ3 LYS S 18 25.794 57.151 31.914 1.00 2.89 H new ATOM 298 N ASN S 19 23.548 55.952 27.944 1.00 0.59 N ATOM 299 CA ASN S 19 23.945 56.175 26.558 1.00 0.74 C ATOM 300 C ASN S 19 23.147 55.193 25.695 1.00 0.63 C ATOM 301 O ASN S 19 22.336 55.522 24.868 1.00 0.89 O ATOM 302 CB ASN S 19 25.435 56.044 26.383 1.00 1.07 C ATOM 303 CG ASN S 19 26.019 57.215 27.200 1.00 1.40 C ATOM 304 OD1 ASN S 19 25.893 58.389 26.854 1.00 1.31 O ATOM 305 ND2 ASN S 19 26.812 56.800 28.220 1.00 2.35 N ATOM 0 H ASN S 19 23.879 55.097 28.392 1.00 0.59 H new ATOM 0 HA ASN S 19 23.718 57.194 26.245 1.00 0.74 H new ATOM 0 HB2 ASN S 19 25.796 55.083 26.751 1.00 1.07 H new ATOM 0 HB3 ASN S 19 25.720 56.111 25.333 1.00 1.07 H new ATOM 0 HD21 ASN S 19 27.352 57.480 28.755 1.00 2.35 H new ATOM 0 HD22 ASN S 19 26.868 55.808 28.452 1.00 2.35 H new ATOM 312 N LEU S 20 23.499 53.907 25.969 1.00 0.48 N ATOM 313 CA LEU S 20 22.871 52.820 25.138 1.00 0.62 C ATOM 314 C LEU S 20 21.597 52.304 25.811 1.00 0.64 C ATOM 315 O LEU S 20 21.468 52.374 27.065 1.00 1.18 O ATOM 316 CB LEU S 20 23.845 51.695 24.867 1.00 0.79 C ATOM 317 CG LEU S 20 24.730 52.023 23.641 1.00 0.74 C ATOM 318 CD1 LEU S 20 25.797 53.178 23.785 1.00 1.31 C ATOM 319 CD2 LEU S 20 25.283 50.576 23.225 1.00 1.40 C ATOM 0 H LEU S 20 24.154 53.604 26.690 1.00 0.48 H new ATOM 0 HA LEU S 20 22.599 53.247 24.172 1.00 0.62 H new ATOM 0 HB2 LEU S 20 24.473 51.532 25.743 1.00 0.79 H new ATOM 0 HB3 LEU S 20 23.299 50.769 24.690 1.00 0.79 H new ATOM 0 HG LEU S 20 24.161 52.509 22.849 1.00 0.74 H new ATOM 0 HD11 LEU S 20 26.339 53.291 22.846 1.00 1.31 H new ATOM 0 HD12 LEU S 20 25.291 54.113 24.027 1.00 1.31 H new ATOM 0 HD13 LEU S 20 26.498 52.928 24.581 1.00 1.31 H new ATOM 0 HD21 LEU S 20 25.933 50.671 22.355 1.00 1.40 H new ATOM 0 HD22 LEU S 20 25.847 50.150 24.055 1.00 1.40 H new ATOM 0 HD23 LEU S 20 24.445 49.922 22.982 1.00 1.40 H new ATOM 331 N CYS S 21 20.637 51.839 24.940 1.00 0.28 N ATOM 332 CA CYS S 21 19.397 51.286 25.468 1.00 0.31 C ATOM 333 C CYS S 21 19.392 49.690 25.550 1.00 0.31 C ATOM 334 O CYS S 21 19.191 48.960 24.563 1.00 0.37 O ATOM 335 CB CYS S 21 18.375 51.763 24.471 1.00 0.36 C ATOM 336 SG CYS S 21 18.099 53.491 24.315 1.00 0.37 S ATOM 0 H CYS S 21 20.716 51.846 23.923 1.00 0.28 H new ATOM 0 HA CYS S 21 19.219 51.605 26.495 1.00 0.31 H new ATOM 0 HB2 CYS S 21 18.666 51.384 23.491 1.00 0.36 H new ATOM 0 HB3 CYS S 21 17.423 51.297 24.724 1.00 0.36 H new ATOM 341 N TYR S 22 19.614 49.347 26.843 1.00 0.30 N ATOM 342 CA TYR S 22 19.842 48.054 27.462 1.00 0.33 C ATOM 343 C TYR S 22 18.582 47.238 27.409 1.00 0.29 C ATOM 344 O TYR S 22 17.536 47.768 27.099 1.00 0.36 O ATOM 345 CB TYR S 22 20.577 48.035 28.883 1.00 0.39 C ATOM 346 CG TYR S 22 19.886 47.330 30.045 1.00 0.38 C ATOM 347 CD1 TYR S 22 18.583 47.619 30.329 1.00 1.23 C ATOM 348 CD2 TYR S 22 20.499 46.400 30.897 1.00 1.20 C ATOM 349 CE1 TYR S 22 17.944 47.200 31.510 1.00 1.29 C ATOM 350 CE2 TYR S 22 19.848 45.916 32.081 1.00 1.23 C ATOM 351 CZ TYR S 22 18.597 46.366 32.425 1.00 0.60 C ATOM 352 OH TYR S 22 17.876 46.065 33.568 1.00 0.75 O ATOM 0 H TYR S 22 19.637 50.080 27.552 1.00 0.30 H new ATOM 0 HA TYR S 22 20.608 47.575 26.853 1.00 0.33 H new ATOM 0 HB2 TYR S 22 21.554 47.571 28.746 1.00 0.39 H new ATOM 0 HB3 TYR S 22 20.754 49.069 29.179 1.00 0.39 H new ATOM 0 HD1 TYR S 22 18.016 48.196 29.614 1.00 1.23 H new ATOM 0 HD2 TYR S 22 21.488 46.038 30.656 1.00 1.20 H new ATOM 0 HE1 TYR S 22 16.935 47.527 31.714 1.00 1.29 H new ATOM 0 HE2 TYR S 22 20.347 45.191 32.707 1.00 1.23 H new ATOM 0 HH TYR S 22 18.408 45.479 34.146 1.00 0.75 H new ATOM 362 N LYS S 23 18.749 45.975 27.790 1.00 0.32 N ATOM 363 CA LYS S 23 17.646 45.080 28.082 1.00 0.35 C ATOM 364 C LYS S 23 18.151 43.724 28.552 1.00 0.30 C ATOM 365 O LYS S 23 19.017 43.216 27.944 1.00 0.32 O ATOM 366 CB LYS S 23 16.703 44.847 26.869 1.00 0.48 C ATOM 367 CG LYS S 23 17.528 44.213 25.671 1.00 0.90 C ATOM 368 CD LYS S 23 17.075 44.480 24.263 1.00 1.34 C ATOM 369 CE LYS S 23 17.055 46.013 23.985 1.00 1.59 C ATOM 370 NZ LYS S 23 18.390 46.684 24.001 1.00 1.96 N ATOM 0 H LYS S 23 19.666 45.544 27.904 1.00 0.32 H new ATOM 0 HA LYS S 23 17.078 45.576 28.869 1.00 0.35 H new ATOM 0 HB2 LYS S 23 15.886 44.184 27.152 1.00 0.48 H new ATOM 0 HB3 LYS S 23 16.255 45.790 26.557 1.00 0.48 H new ATOM 0 HG2 LYS S 23 18.558 44.560 25.759 1.00 0.90 H new ATOM 0 HG3 LYS S 23 17.542 43.133 25.815 1.00 0.90 H new ATOM 0 HD2 LYS S 23 17.743 43.984 23.558 1.00 1.34 H new ATOM 0 HD3 LYS S 23 16.080 44.062 24.108 1.00 1.34 H new ATOM 0 HE2 LYS S 23 16.593 46.183 23.012 1.00 1.59 H new ATOM 0 HE3 LYS S 23 16.418 46.492 24.728 1.00 1.59 H new ATOM 0 HZ1 LYS S 23 18.373 47.474 24.677 1.00 1.96 H new ATOM 0 HZ2 LYS S 23 19.119 45.999 24.286 1.00 1.96 H new ATOM 0 HZ3 LYS S 23 18.608 47.046 23.051 1.00 1.96 H new ATOM 384 N MET S 24 17.466 43.149 29.581 1.00 0.30 N ATOM 385 CA MET S 24 17.706 41.851 30.214 1.00 0.28 C ATOM 386 C MET S 24 17.413 40.757 29.263 1.00 0.27 C ATOM 387 O MET S 24 16.251 40.466 29.065 1.00 0.38 O ATOM 388 CB MET S 24 16.637 41.658 31.402 1.00 0.35 C ATOM 389 CG MET S 24 16.766 42.776 32.486 1.00 0.71 C ATOM 390 SD MET S 24 16.007 42.570 34.090 1.00 1.28 S ATOM 391 CE MET S 24 17.179 41.609 34.904 1.00 1.27 C ATOM 0 H MET S 24 16.675 43.630 30.010 1.00 0.30 H new ATOM 0 HA MET S 24 18.741 41.824 30.554 1.00 0.28 H new ATOM 0 HB2 MET S 24 15.629 41.667 30.989 1.00 0.35 H new ATOM 0 HB3 MET S 24 16.782 40.683 31.867 1.00 0.35 H new ATOM 0 HG2 MET S 24 17.830 42.943 32.652 1.00 0.71 H new ATOM 0 HG3 MET S 24 16.363 43.692 32.054 1.00 0.71 H new ATOM 0 HE1 MET S 24 16.839 41.402 35.919 1.00 1.27 H new ATOM 0 HE2 MET S 24 17.315 40.670 34.368 1.00 1.27 H new ATOM 0 HE3 MET S 24 18.127 42.146 34.942 1.00 1.27 H new ATOM 401 N PHE S 25 18.404 40.187 28.628 1.00 0.29 N ATOM 402 CA PHE S 25 18.160 39.288 27.413 1.00 0.30 C ATOM 403 C PHE S 25 17.925 37.786 27.867 1.00 0.27 C ATOM 404 O PHE S 25 18.751 36.963 27.675 1.00 0.30 O ATOM 405 CB PHE S 25 19.399 39.488 26.512 1.00 0.42 C ATOM 406 CG PHE S 25 19.076 38.897 25.209 1.00 0.50 C ATOM 407 CD1 PHE S 25 18.066 39.476 24.438 1.00 1.51 C ATOM 408 CD2 PHE S 25 19.768 37.758 24.718 1.00 1.11 C ATOM 409 CE1 PHE S 25 17.790 39.019 23.151 1.00 1.59 C ATOM 410 CE2 PHE S 25 19.486 37.254 23.463 1.00 1.11 C ATOM 411 CZ PHE S 25 18.479 37.874 22.721 1.00 0.70 C ATOM 0 H PHE S 25 19.385 40.294 28.885 1.00 0.29 H new ATOM 0 HA PHE S 25 17.256 39.544 26.861 1.00 0.30 H new ATOM 0 HB2 PHE S 25 19.634 40.547 26.408 1.00 0.42 H new ATOM 0 HB3 PHE S 25 20.275 39.008 26.948 1.00 0.42 H new ATOM 0 HD1 PHE S 25 17.489 40.292 24.846 1.00 1.51 H new ATOM 0 HD2 PHE S 25 20.520 37.282 25.330 1.00 1.11 H new ATOM 0 HE1 PHE S 25 17.079 39.523 22.513 1.00 1.59 H new ATOM 0 HE2 PHE S 25 20.028 36.407 23.068 1.00 1.11 H new ATOM 0 HZ PHE S 25 18.216 37.449 21.764 1.00 0.70 H new ATOM 421 N MET S 26 16.683 37.506 28.394 1.00 0.28 N ATOM 422 CA MET S 26 16.410 36.123 28.683 1.00 0.30 C ATOM 423 C MET S 26 16.057 35.391 27.386 1.00 0.36 C ATOM 424 O MET S 26 15.205 35.859 26.610 1.00 0.52 O ATOM 425 CB MET S 26 15.198 36.012 29.606 1.00 0.39 C ATOM 426 CG MET S 26 15.401 36.373 31.103 1.00 0.88 C ATOM 427 SD MET S 26 13.829 36.145 32.052 1.00 1.15 S ATOM 428 CE MET S 26 14.173 36.383 33.810 1.00 1.63 C ATOM 0 H MET S 26 15.942 38.176 28.599 1.00 0.28 H new ATOM 0 HA MET S 26 17.293 35.689 29.153 1.00 0.30 H new ATOM 0 HB2 MET S 26 14.413 36.655 29.209 1.00 0.39 H new ATOM 0 HB3 MET S 26 14.828 34.988 29.554 1.00 0.39 H new ATOM 0 HG2 MET S 26 16.183 35.746 31.530 1.00 0.88 H new ATOM 0 HG3 MET S 26 15.737 37.406 31.190 1.00 0.88 H new ATOM 0 HE1 MET S 26 13.975 35.456 34.348 1.00 1.63 H new ATOM 0 HE2 MET S 26 15.218 36.663 33.942 1.00 1.63 H new ATOM 0 HE3 MET S 26 13.534 37.174 34.202 1.00 1.63 H new ATOM 438 N VAL S 27 16.689 34.272 27.092 1.00 0.43 N ATOM 439 CA VAL S 27 16.433 33.477 25.907 1.00 0.54 C ATOM 440 C VAL S 27 15.318 32.443 26.184 1.00 0.55 C ATOM 441 O VAL S 27 14.584 32.112 25.270 1.00 0.76 O ATOM 442 CB VAL S 27 17.769 32.756 25.612 1.00 0.68 C ATOM 443 CG1 VAL S 27 17.880 32.208 24.171 1.00 1.05 C ATOM 444 CG2 VAL S 27 19.033 33.482 26.019 1.00 1.31 C ATOM 0 H VAL S 27 17.417 33.879 27.689 1.00 0.43 H new ATOM 0 HA VAL S 27 16.101 34.088 25.068 1.00 0.54 H new ATOM 0 HB VAL S 27 17.707 31.906 26.291 1.00 0.68 H new ATOM 0 HG11 VAL S 27 18.844 31.717 24.042 1.00 1.05 H new ATOM 0 HG12 VAL S 27 17.080 31.490 23.992 1.00 1.05 H new ATOM 0 HG13 VAL S 27 17.794 33.031 23.461 1.00 1.05 H new ATOM 0 HG21 VAL S 27 19.901 32.875 25.760 1.00 1.31 H new ATOM 0 HG22 VAL S 27 19.089 34.437 25.496 1.00 1.31 H new ATOM 0 HG23 VAL S 27 19.021 33.658 27.095 1.00 1.31 H new ATOM 454 N SER S 28 15.266 31.921 27.448 1.00 0.55 N ATOM 455 CA SER S 28 14.735 30.599 27.653 1.00 0.65 C ATOM 456 C SER S 28 13.295 30.408 27.143 1.00 0.66 C ATOM 457 O SER S 28 13.174 29.527 26.319 1.00 0.72 O ATOM 458 CB SER S 28 14.919 30.290 29.174 1.00 0.71 C ATOM 459 OG SER S 28 16.213 30.812 29.453 1.00 1.54 O ATOM 0 H SER S 28 15.581 32.400 28.291 1.00 0.55 H new ATOM 0 HA SER S 28 15.279 29.875 27.047 1.00 0.65 H new ATOM 0 HB2 SER S 28 14.151 30.771 29.779 1.00 0.71 H new ATOM 0 HB3 SER S 28 14.863 29.221 29.378 1.00 0.71 H new ATOM 0 HG SER S 28 16.427 30.668 30.398 1.00 1.54 H new ATOM 465 N ASN S 29 12.299 31.096 27.650 1.00 0.65 N ATOM 466 CA ASN S 29 10.908 30.686 27.411 1.00 0.75 C ATOM 467 C ASN S 29 10.424 31.035 25.997 1.00 0.76 C ATOM 468 O ASN S 29 9.505 30.407 25.520 1.00 0.91 O ATOM 469 CB ASN S 29 9.985 31.251 28.532 1.00 0.85 C ATOM 470 CG ASN S 29 10.117 32.779 28.589 1.00 0.86 C ATOM 471 OD1 ASN S 29 11.109 33.372 28.163 1.00 0.99 O ATOM 472 ND2 ASN S 29 9.060 33.323 29.139 1.00 0.87 N ATOM 0 H ASN S 29 12.408 31.932 28.224 1.00 0.65 H new ATOM 0 HA ASN S 29 10.860 29.598 27.460 1.00 0.75 H new ATOM 0 HB2 ASN S 29 8.949 30.973 28.338 1.00 0.85 H new ATOM 0 HB3 ASN S 29 10.257 30.817 29.494 1.00 0.85 H new ATOM 0 HD21 ASN S 29 9.006 34.336 29.248 1.00 0.87 H new ATOM 0 HD22 ASN S 29 8.291 32.734 29.459 1.00 0.87 H new ATOM 479 N LYS S 30 10.957 32.135 25.474 1.00 0.85 N ATOM 480 CA LYS S 30 10.827 32.853 24.221 1.00 0.91 C ATOM 481 C LYS S 30 12.024 33.854 24.401 1.00 0.92 C ATOM 482 O LYS S 30 12.565 33.939 25.472 1.00 1.45 O ATOM 483 CB LYS S 30 9.391 33.459 24.037 1.00 1.05 C ATOM 484 CG LYS S 30 8.293 32.510 23.411 1.00 1.52 C ATOM 485 CD LYS S 30 6.843 32.952 23.575 1.00 1.99 C ATOM 486 CE LYS S 30 5.787 31.900 23.253 1.00 2.49 C ATOM 487 NZ LYS S 30 4.467 32.286 23.714 1.00 3.16 N ATOM 0 H LYS S 30 11.630 32.638 26.052 1.00 0.85 H new ATOM 0 HA LYS S 30 10.895 32.284 23.294 1.00 0.91 H new ATOM 0 HB2 LYS S 30 9.036 33.793 25.012 1.00 1.05 H new ATOM 0 HB3 LYS S 30 9.474 34.345 23.407 1.00 1.05 H new ATOM 0 HG2 LYS S 30 8.500 32.404 22.346 1.00 1.52 H new ATOM 0 HG3 LYS S 30 8.401 31.521 23.857 1.00 1.52 H new ATOM 0 HD2 LYS S 30 6.698 33.282 24.604 1.00 1.99 H new ATOM 0 HD3 LYS S 30 6.673 33.818 22.935 1.00 1.99 H new ATOM 0 HE2 LYS S 30 5.759 31.734 22.176 1.00 2.49 H new ATOM 0 HE3 LYS S 30 6.068 30.953 23.714 1.00 2.49 H new ATOM 0 HZ1 LYS S 30 3.783 31.540 23.473 1.00 3.16 H new ATOM 0 HZ2 LYS S 30 4.485 32.419 24.745 1.00 3.16 H new ATOM 0 HZ3 LYS S 30 4.185 33.176 23.255 1.00 3.16 H new ATOM 501 N MET S 31 12.389 34.586 23.315 1.00 0.58 N ATOM 502 CA MET S 31 13.246 35.754 23.572 1.00 0.59 C ATOM 503 C MET S 31 12.437 36.787 24.388 1.00 0.60 C ATOM 504 O MET S 31 11.663 37.539 23.799 1.00 0.75 O ATOM 505 CB MET S 31 13.628 36.282 22.197 1.00 0.73 C ATOM 506 CG MET S 31 14.377 35.215 21.330 1.00 1.51 C ATOM 507 SD MET S 31 15.952 34.692 22.075 1.00 2.08 S ATOM 508 CE MET S 31 16.246 33.181 21.146 1.00 2.77 C ATOM 0 H MET S 31 12.130 34.408 22.345 1.00 0.58 H new ATOM 0 HA MET S 31 14.142 35.522 24.148 1.00 0.59 H new ATOM 0 HB2 MET S 31 12.728 36.604 21.673 1.00 0.73 H new ATOM 0 HB3 MET S 31 14.262 37.161 22.313 1.00 0.73 H new ATOM 0 HG2 MET S 31 13.735 34.344 21.197 1.00 1.51 H new ATOM 0 HG3 MET S 31 14.567 35.626 20.338 1.00 1.51 H new ATOM 0 HE1 MET S 31 17.308 32.938 21.174 1.00 2.77 H new ATOM 0 HE2 MET S 31 15.675 32.365 21.589 1.00 2.77 H new ATOM 0 HE3 MET S 31 15.933 33.323 20.112 1.00 2.77 H new ATOM 518 N VAL S 32 12.623 36.831 25.685 1.00 0.52 N ATOM 519 CA VAL S 32 11.916 37.768 26.559 1.00 0.59 C ATOM 520 C VAL S 32 12.926 38.775 27.095 1.00 0.47 C ATOM 521 O VAL S 32 13.423 38.641 28.191 1.00 0.38 O ATOM 522 CB VAL S 32 11.227 36.890 27.653 1.00 0.74 C ATOM 523 CG1 VAL S 32 11.015 37.559 28.981 1.00 1.22 C ATOM 524 CG2 VAL S 32 9.930 36.191 27.249 1.00 1.43 C ATOM 0 H VAL S 32 13.272 36.218 26.178 1.00 0.52 H new ATOM 0 HA VAL S 32 11.146 38.359 26.063 1.00 0.59 H new ATOM 0 HB VAL S 32 11.993 36.123 27.765 1.00 0.74 H new ATOM 0 HG11 VAL S 32 10.531 36.863 29.666 1.00 1.22 H new ATOM 0 HG12 VAL S 32 11.977 37.863 29.393 1.00 1.22 H new ATOM 0 HG13 VAL S 32 10.383 38.437 28.849 1.00 1.22 H new ATOM 0 HG21 VAL S 32 9.550 35.614 28.092 1.00 1.43 H new ATOM 0 HG22 VAL S 32 9.191 36.937 26.957 1.00 1.43 H new ATOM 0 HG23 VAL S 32 10.123 35.523 26.410 1.00 1.43 H new ATOM 534 N PRO S 33 13.135 39.934 26.316 1.00 0.55 N ATOM 535 CA PRO S 33 13.672 41.114 26.993 1.00 0.51 C ATOM 536 C PRO S 33 12.789 41.456 28.266 1.00 0.50 C ATOM 537 O PRO S 33 11.677 41.883 28.065 1.00 0.73 O ATOM 538 CB PRO S 33 13.479 42.179 25.851 1.00 0.70 C ATOM 539 CG PRO S 33 13.316 41.482 24.492 1.00 0.86 C ATOM 540 CD PRO S 33 12.831 40.096 24.929 1.00 0.78 C ATOM 0 HA PRO S 33 14.692 41.031 27.369 1.00 0.51 H new ATOM 0 HB2 PRO S 33 12.602 42.791 26.060 1.00 0.70 H new ATOM 0 HB3 PRO S 33 14.337 42.850 25.822 1.00 0.70 H new ATOM 0 HG2 PRO S 33 12.593 41.989 23.853 1.00 0.86 H new ATOM 0 HG3 PRO S 33 14.253 41.435 23.938 1.00 0.86 H new ATOM 0 HD2 PRO S 33 11.759 39.998 24.761 1.00 0.78 H new ATOM 0 HD3 PRO S 33 13.318 39.319 24.340 1.00 0.78 H new ATOM 548 N VAL S 34 13.358 41.173 29.452 1.00 0.37 N ATOM 549 CA VAL S 34 12.837 41.421 30.761 1.00 0.47 C ATOM 550 C VAL S 34 12.729 42.920 30.870 1.00 0.55 C ATOM 551 O VAL S 34 11.893 43.503 30.183 1.00 0.83 O ATOM 552 CB VAL S 34 13.436 40.654 31.945 1.00 0.52 C ATOM 553 CG1 VAL S 34 12.277 40.595 33.000 1.00 1.01 C ATOM 554 CG2 VAL S 34 13.796 39.157 31.695 1.00 0.64 C ATOM 0 H VAL S 34 14.274 40.726 29.495 1.00 0.37 H new ATOM 0 HA VAL S 34 11.855 40.960 30.862 1.00 0.47 H new ATOM 0 HB VAL S 34 14.361 41.165 32.213 1.00 0.52 H new ATOM 0 HG11 VAL S 34 12.619 40.060 33.886 1.00 1.01 H new ATOM 0 HG12 VAL S 34 11.985 41.608 33.277 1.00 1.01 H new ATOM 0 HG13 VAL S 34 11.420 40.076 32.571 1.00 1.01 H new ATOM 0 HG21 VAL S 34 14.210 38.725 32.606 1.00 0.64 H new ATOM 0 HG22 VAL S 34 12.898 38.609 31.410 1.00 0.64 H new ATOM 0 HG23 VAL S 34 14.532 39.089 30.894 1.00 0.64 H new ATOM 564 N LYS S 35 13.598 43.511 31.643 1.00 0.44 N ATOM 565 CA LYS S 35 13.659 44.921 31.715 1.00 0.54 C ATOM 566 C LYS S 35 14.376 45.407 30.395 1.00 0.41 C ATOM 567 O LYS S 35 15.448 44.899 30.083 1.00 0.41 O ATOM 568 CB LYS S 35 14.286 45.356 33.034 1.00 0.72 C ATOM 569 CG LYS S 35 13.489 44.928 34.311 1.00 1.27 C ATOM 570 CD LYS S 35 14.275 45.426 35.507 1.00 1.47 C ATOM 571 CE LYS S 35 13.568 44.934 36.768 1.00 2.00 C ATOM 572 NZ LYS S 35 14.477 45.218 37.907 1.00 2.62 N ATOM 0 H LYS S 35 14.273 43.022 32.231 1.00 0.44 H new ATOM 0 HA LYS S 35 12.681 45.402 31.740 1.00 0.54 H new ATOM 0 HB2 LYS S 35 15.293 44.943 33.096 1.00 0.72 H new ATOM 0 HB3 LYS S 35 14.386 46.441 33.032 1.00 0.72 H new ATOM 0 HG2 LYS S 35 12.487 45.356 34.302 1.00 1.27 H new ATOM 0 HG3 LYS S 35 13.373 43.845 34.349 1.00 1.27 H new ATOM 0 HD2 LYS S 35 15.299 45.054 35.473 1.00 1.47 H new ATOM 0 HD3 LYS S 35 14.331 46.515 35.501 1.00 1.47 H new ATOM 0 HE2 LYS S 35 12.613 45.443 36.899 1.00 2.00 H new ATOM 0 HE3 LYS S 35 13.354 43.867 36.700 1.00 2.00 H new ATOM 0 HZ1 LYS S 35 14.035 44.898 38.792 1.00 2.62 H new ATOM 0 HZ2 LYS S 35 15.376 44.714 37.767 1.00 2.62 H new ATOM 0 HZ3 LYS S 35 14.658 46.241 37.960 1.00 2.62 H new ATOM 586 N ARG S 36 13.776 46.406 29.635 1.00 0.43 N ATOM 587 CA ARG S 36 14.454 47.311 28.635 1.00 0.34 C ATOM 588 C ARG S 36 14.734 48.597 29.302 1.00 0.32 C ATOM 589 O ARG S 36 14.094 48.877 30.384 1.00 0.41 O ATOM 590 CB ARG S 36 13.586 47.612 27.343 1.00 0.43 C ATOM 591 CG ARG S 36 13.787 46.549 26.263 1.00 0.94 C ATOM 592 CD ARG S 36 12.541 46.336 25.419 1.00 0.68 C ATOM 593 NE ARG S 36 11.584 45.448 26.096 1.00 1.06 N ATOM 594 CZ ARG S 36 10.632 44.794 25.413 1.00 1.03 C ATOM 595 NH1 ARG S 36 10.529 45.090 24.101 1.00 1.74 N ATOM 596 NH2 ARG S 36 9.889 43.898 26.088 1.00 1.46 N ATOM 0 H ARG S 36 12.778 46.602 29.711 1.00 0.43 H new ATOM 0 HA ARG S 36 15.354 46.796 28.301 1.00 0.34 H new ATOM 0 HB2 ARG S 36 12.532 47.658 27.616 1.00 0.43 H new ATOM 0 HB3 ARG S 36 13.855 48.590 26.944 1.00 0.43 H new ATOM 0 HG2 ARG S 36 14.614 46.844 25.617 1.00 0.94 H new ATOM 0 HG3 ARG S 36 14.070 45.607 26.733 1.00 0.94 H new ATOM 0 HD2 ARG S 36 12.068 47.297 25.216 1.00 0.68 H new ATOM 0 HD3 ARG S 36 12.820 45.908 24.456 1.00 0.68 H new ATOM 0 HE ARG S 36 11.645 45.327 27.107 1.00 1.06 H new ATOM 0 HH11 ARG S 36 11.156 45.778 23.683 1.00 1.74 H new ATOM 0 HH12 ARG S 36 9.825 44.626 23.527 1.00 1.74 H new ATOM 0 HH21 ARG S 36 10.060 43.738 27.081 1.00 1.46 H new ATOM 0 HH22 ARG S 36 9.155 43.379 25.607 1.00 1.46 H new ATOM 610 N GLY S 37 15.666 49.302 28.708 1.00 0.31 N ATOM 611 CA GLY S 37 15.746 50.704 29.034 1.00 0.34 C ATOM 612 C GLY S 37 17.120 51.185 29.333 1.00 0.33 C ATOM 613 O GLY S 37 18.024 50.456 29.682 1.00 0.48 O ATOM 0 H GLY S 37 16.346 48.953 28.032 1.00 0.31 H new ATOM 0 HA2 GLY S 37 15.344 51.282 28.202 1.00 0.34 H new ATOM 0 HA3 GLY S 37 15.109 50.902 29.896 1.00 0.34 H new ATOM 617 N CYS S 38 17.203 52.508 29.140 1.00 0.37 N ATOM 618 CA CYS S 38 18.363 53.288 29.474 1.00 0.37 C ATOM 619 C CYS S 38 18.812 53.145 30.912 1.00 0.40 C ATOM 620 O CYS S 38 17.977 53.177 31.830 1.00 0.48 O ATOM 621 CB CYS S 38 18.233 54.788 29.245 1.00 0.42 C ATOM 622 SG CYS S 38 17.575 55.132 27.682 1.00 0.60 S ATOM 0 H CYS S 38 16.444 53.059 28.740 1.00 0.37 H new ATOM 0 HA CYS S 38 19.090 52.864 28.781 1.00 0.37 H new ATOM 0 HB2 CYS S 38 17.594 55.221 30.014 1.00 0.42 H new ATOM 0 HB3 CYS S 38 19.211 55.259 29.341 1.00 0.42 H new ATOM 627 N ILE S 39 20.127 53.140 31.029 1.00 0.40 N ATOM 628 CA ILE S 39 20.907 52.970 32.331 1.00 0.46 C ATOM 629 C ILE S 39 22.478 53.048 32.060 1.00 0.55 C ATOM 630 O ILE S 39 22.956 54.158 31.827 1.00 0.59 O ATOM 631 CB ILE S 39 20.698 51.709 33.257 1.00 0.41 C ATOM 632 CG1 ILE S 39 20.662 50.335 32.587 1.00 0.80 C ATOM 633 CG2 ILE S 39 19.415 51.855 34.083 1.00 0.95 C ATOM 634 CD1 ILE S 39 21.086 49.147 33.509 1.00 1.08 C ATOM 0 H ILE S 39 20.739 53.255 30.221 1.00 0.40 H new ATOM 0 HA ILE S 39 20.467 53.794 32.893 1.00 0.46 H new ATOM 0 HB ILE S 39 21.605 51.714 33.862 1.00 0.41 H new ATOM 0 HG12 ILE S 39 19.652 50.151 32.221 1.00 0.80 H new ATOM 0 HG13 ILE S 39 21.318 50.353 31.716 1.00 0.80 H new ATOM 0 HG21 ILE S 39 19.287 50.976 34.715 1.00 0.95 H new ATOM 0 HG22 ILE S 39 19.484 52.745 34.708 1.00 0.95 H new ATOM 0 HG23 ILE S 39 18.560 51.947 33.414 1.00 0.95 H new ATOM 0 HD11 ILE S 39 21.030 48.214 32.949 1.00 1.08 H new ATOM 0 HD12 ILE S 39 22.108 49.302 33.855 1.00 1.08 H new ATOM 0 HD13 ILE S 39 20.416 49.096 34.368 1.00 1.08 H new ATOM 646 N ASP S 40 23.255 51.920 32.027 1.00 0.67 N ATOM 647 CA ASP S 40 24.638 52.006 31.432 1.00 0.77 C ATOM 648 C ASP S 40 25.413 50.660 31.435 1.00 0.76 C ATOM 649 O ASP S 40 26.050 50.257 30.483 1.00 1.07 O ATOM 650 CB ASP S 40 25.486 53.183 31.889 1.00 0.93 C ATOM 651 CG ASP S 40 25.959 54.053 30.640 1.00 1.40 C ATOM 652 OD1 ASP S 40 26.891 53.613 29.972 1.00 2.12 O ATOM 653 OD2 ASP S 40 25.401 55.096 30.388 1.00 2.01 O ATOM 0 H ASP S 40 22.979 51.002 32.376 1.00 0.67 H new ATOM 0 HA ASP S 40 24.429 52.231 30.386 1.00 0.77 H new ATOM 0 HB2 ASP S 40 24.913 53.805 32.576 1.00 0.93 H new ATOM 0 HB3 ASP S 40 26.356 52.820 32.437 1.00 0.93 H new ATOM 658 N VAL S 41 25.060 49.917 32.519 1.00 0.65 N ATOM 659 CA VAL S 41 25.463 48.504 32.542 1.00 0.66 C ATOM 660 C VAL S 41 24.879 47.926 31.258 1.00 0.65 C ATOM 661 O VAL S 41 23.646 47.924 30.988 1.00 0.99 O ATOM 662 CB VAL S 41 25.228 47.885 33.957 1.00 0.77 C ATOM 663 CG1 VAL S 41 25.527 46.345 34.000 1.00 1.13 C ATOM 664 CG2 VAL S 41 26.129 48.659 34.979 1.00 1.34 C ATOM 0 H VAL S 41 24.536 50.250 33.328 1.00 0.65 H new ATOM 0 HA VAL S 41 26.523 48.260 32.479 1.00 0.66 H new ATOM 0 HB VAL S 41 24.175 47.990 34.217 1.00 0.77 H new ATOM 0 HG11 VAL S 41 25.347 45.967 35.007 1.00 1.13 H new ATOM 0 HG12 VAL S 41 24.874 45.828 33.297 1.00 1.13 H new ATOM 0 HG13 VAL S 41 26.567 46.169 33.727 1.00 1.13 H new ATOM 0 HG21 VAL S 41 25.984 48.246 35.977 1.00 1.34 H new ATOM 0 HG22 VAL S 41 27.176 48.556 34.692 1.00 1.34 H new ATOM 0 HG23 VAL S 41 25.855 49.714 34.979 1.00 1.34 H new ATOM 674 N CYS S 42 25.831 47.465 30.454 1.00 0.62 N ATOM 675 CA CYS S 42 25.538 47.075 29.074 1.00 0.68 C ATOM 676 C CYS S 42 26.076 45.684 28.735 1.00 0.72 C ATOM 677 O CYS S 42 25.348 44.802 28.371 1.00 1.41 O ATOM 678 CB CYS S 42 25.948 48.161 28.039 1.00 0.86 C ATOM 679 SG CYS S 42 26.195 47.729 26.380 1.00 1.05 S ATOM 0 H CYS S 42 26.807 47.352 30.729 1.00 0.62 H new ATOM 0 HA CYS S 42 24.453 47.001 29.000 1.00 0.68 H new ATOM 0 HB2 CYS S 42 25.181 48.935 28.061 1.00 0.86 H new ATOM 0 HB3 CYS S 42 26.872 48.616 28.396 1.00 0.86 H new ATOM 684 N PRO S 43 27.419 45.475 28.842 1.00 1.18 N ATOM 685 CA PRO S 43 28.013 44.356 28.070 1.00 1.31 C ATOM 686 C PRO S 43 27.904 43.100 28.957 1.00 1.17 C ATOM 687 O PRO S 43 26.825 42.798 29.420 1.00 1.93 O ATOM 688 CB PRO S 43 29.403 44.861 27.700 1.00 2.59 C ATOM 689 CG PRO S 43 29.791 45.806 28.875 1.00 3.19 C ATOM 690 CD PRO S 43 28.454 46.292 29.472 1.00 2.29 C ATOM 0 HA PRO S 43 27.531 44.060 27.138 1.00 1.31 H new ATOM 0 HB2 PRO S 43 30.112 44.039 27.599 1.00 2.59 H new ATOM 0 HB3 PRO S 43 29.394 45.392 26.748 1.00 2.59 H new ATOM 0 HG2 PRO S 43 30.386 45.280 29.622 1.00 3.19 H new ATOM 0 HG3 PRO S 43 30.391 46.645 28.522 1.00 3.19 H new ATOM 0 HD2 PRO S 43 28.442 46.172 30.555 1.00 2.29 H new ATOM 0 HD3 PRO S 43 28.296 47.351 29.267 1.00 2.29 H new ATOM 698 N LYS S 44 29.058 42.423 29.125 1.00 1.36 N ATOM 699 CA LYS S 44 29.280 41.074 29.767 1.00 2.36 C ATOM 700 C LYS S 44 28.330 39.897 29.233 1.00 2.24 C ATOM 701 O LYS S 44 27.805 40.035 28.130 1.00 2.90 O ATOM 702 CB LYS S 44 29.206 41.200 31.321 1.00 3.30 C ATOM 703 CG LYS S 44 30.246 42.143 31.951 1.00 4.04 C ATOM 704 CD LYS S 44 31.769 41.663 31.919 1.00 5.07 C ATOM 705 CE LYS S 44 32.968 42.675 32.223 1.00 5.92 C ATOM 706 NZ LYS S 44 32.589 43.722 33.192 1.00 6.78 N ATOM 0 H LYS S 44 29.938 42.820 28.796 1.00 1.36 H new ATOM 0 HA LYS S 44 30.282 40.768 29.464 1.00 2.36 H new ATOM 0 HB2 LYS S 44 28.210 41.548 31.594 1.00 3.30 H new ATOM 0 HB3 LYS S 44 29.327 40.208 31.756 1.00 3.30 H new ATOM 0 HG2 LYS S 44 30.183 43.105 31.443 1.00 4.04 H new ATOM 0 HG3 LYS S 44 29.965 42.312 32.991 1.00 4.04 H new ATOM 0 HD2 LYS S 44 31.858 40.843 32.631 1.00 5.07 H new ATOM 0 HD3 LYS S 44 31.949 41.246 30.928 1.00 5.07 H new ATOM 0 HE2 LYS S 44 33.821 42.118 32.610 1.00 5.92 H new ATOM 0 HE3 LYS S 44 33.289 43.144 31.293 1.00 5.92 H new ATOM 0 HZ1 LYS S 44 33.399 44.353 33.356 1.00 6.78 H new ATOM 0 HZ2 LYS S 44 31.792 44.273 32.814 1.00 6.78 H new ATOM 0 HZ3 LYS S 44 32.308 43.279 34.090 1.00 6.78 H new ATOM 720 N SER S 45 28.094 38.821 29.935 1.00 1.57 N ATOM 721 CA SER S 45 27.095 37.775 29.777 1.00 1.63 C ATOM 722 C SER S 45 27.123 37.120 31.126 1.00 1.36 C ATOM 723 O SER S 45 28.202 36.832 31.685 1.00 1.70 O ATOM 724 CB SER S 45 27.305 36.843 28.533 1.00 1.88 C ATOM 725 OG SER S 45 27.166 37.479 27.287 1.00 2.12 O ATOM 0 H SER S 45 28.677 38.623 30.748 1.00 1.57 H new ATOM 0 HA SER S 45 26.102 38.144 29.523 1.00 1.63 H new ATOM 0 HB2 SER S 45 28.301 36.403 28.591 1.00 1.88 H new ATOM 0 HB3 SER S 45 26.590 36.022 28.587 1.00 1.88 H new ATOM 0 HG SER S 45 27.359 38.435 27.384 1.00 2.12 H new ATOM 731 N SER S 46 25.931 36.949 31.696 1.00 0.90 N ATOM 732 CA SER S 46 25.895 35.927 32.739 1.00 0.97 C ATOM 733 C SER S 46 25.656 34.578 32.097 1.00 0.89 C ATOM 734 O SER S 46 26.536 33.752 31.857 1.00 1.05 O ATOM 735 CB SER S 46 24.888 36.250 33.932 1.00 1.18 C ATOM 736 OG SER S 46 23.579 36.580 33.445 1.00 1.95 O ATOM 0 H SER S 46 25.064 37.444 31.486 1.00 0.90 H new ATOM 0 HA SER S 46 26.866 35.913 33.234 1.00 0.97 H new ATOM 0 HB2 SER S 46 24.823 35.389 34.597 1.00 1.18 H new ATOM 0 HB3 SER S 46 25.277 37.080 34.522 1.00 1.18 H new ATOM 0 HG SER S 46 23.626 37.400 32.911 1.00 1.95 H new ATOM 742 N LEU S 47 24.379 34.437 31.921 1.00 0.86 N ATOM 743 CA LEU S 47 23.817 33.156 31.612 1.00 1.13 C ATOM 744 C LEU S 47 22.300 33.502 31.368 1.00 0.95 C ATOM 745 O LEU S 47 21.924 33.648 30.225 1.00 1.09 O ATOM 746 CB LEU S 47 24.041 32.067 32.682 1.00 1.53 C ATOM 747 CG LEU S 47 24.010 30.667 32.084 1.00 2.05 C ATOM 748 CD1 LEU S 47 24.865 30.386 30.835 1.00 2.76 C ATOM 749 CD2 LEU S 47 24.331 29.611 33.229 1.00 2.52 C ATOM 0 H LEU S 47 23.702 35.197 31.986 1.00 0.86 H new ATOM 0 HA LEU S 47 24.302 32.691 30.753 1.00 1.13 H new ATOM 0 HB2 LEU S 47 25.001 32.231 33.171 1.00 1.53 H new ATOM 0 HB3 LEU S 47 23.273 32.150 33.451 1.00 1.53 H new ATOM 0 HG LEU S 47 22.998 30.572 31.692 1.00 2.05 H new ATOM 0 HD11 LEU S 47 24.735 29.347 30.531 1.00 2.76 H new ATOM 0 HD12 LEU S 47 24.551 31.043 30.024 1.00 2.76 H new ATOM 0 HD13 LEU S 47 25.915 30.568 31.064 1.00 2.76 H new ATOM 0 HD21 LEU S 47 24.311 28.604 32.811 1.00 2.52 H new ATOM 0 HD22 LEU S 47 25.319 29.813 33.644 1.00 2.52 H new ATOM 0 HD23 LEU S 47 23.583 29.691 34.018 1.00 2.52 H new ATOM 761 N LEU S 48 21.453 33.500 32.459 1.00 0.77 N ATOM 762 CA LEU S 48 20.078 33.982 32.205 1.00 0.69 C ATOM 763 C LEU S 48 19.937 35.445 31.636 1.00 0.59 C ATOM 764 O LEU S 48 18.867 35.836 31.207 1.00 0.79 O ATOM 765 CB LEU S 48 19.065 33.747 33.329 1.00 0.80 C ATOM 766 CG LEU S 48 19.155 32.323 33.929 1.00 1.48 C ATOM 767 CD1 LEU S 48 18.228 32.300 35.196 1.00 2.36 C ATOM 768 CD2 LEU S 48 19.051 31.099 32.920 1.00 1.92 C ATOM 0 H LEU S 48 21.676 33.204 33.409 1.00 0.77 H new ATOM 0 HA LEU S 48 19.811 33.310 31.390 1.00 0.69 H new ATOM 0 HB2 LEU S 48 19.229 34.480 34.119 1.00 0.80 H new ATOM 0 HB3 LEU S 48 18.058 33.912 32.945 1.00 0.80 H new ATOM 0 HG LEU S 48 20.182 32.128 34.239 1.00 1.48 H new ATOM 0 HD11 LEU S 48 18.261 31.311 35.653 1.00 2.36 H new ATOM 0 HD12 LEU S 48 18.575 33.043 35.914 1.00 2.36 H new ATOM 0 HD13 LEU S 48 17.204 32.530 34.902 1.00 2.36 H new ATOM 0 HD21 LEU S 48 19.129 30.163 33.474 1.00 1.92 H new ATOM 0 HD22 LEU S 48 18.093 31.135 32.402 1.00 1.92 H new ATOM 0 HD23 LEU S 48 19.860 31.158 32.192 1.00 1.92 H new ATOM 780 N VAL S 49 21.047 36.209 31.712 1.00 0.43 N ATOM 781 CA VAL S 49 21.038 37.561 31.363 1.00 0.38 C ATOM 782 C VAL S 49 22.374 38.083 30.866 1.00 0.32 C ATOM 783 O VAL S 49 23.273 38.585 31.596 1.00 0.40 O ATOM 784 CB VAL S 49 20.634 38.371 32.650 1.00 0.44 C ATOM 785 CG1 VAL S 49 19.833 39.643 32.381 1.00 0.78 C ATOM 786 CG2 VAL S 49 19.846 37.577 33.707 1.00 0.84 C ATOM 0 H VAL S 49 21.954 35.862 32.023 1.00 0.43 H new ATOM 0 HA VAL S 49 20.336 37.683 30.538 1.00 0.38 H new ATOM 0 HB VAL S 49 21.621 38.621 33.039 1.00 0.44 H new ATOM 0 HG11 VAL S 49 19.601 40.133 33.326 1.00 0.78 H new ATOM 0 HG12 VAL S 49 20.420 40.317 31.757 1.00 0.78 H new ATOM 0 HG13 VAL S 49 18.906 39.388 31.867 1.00 0.78 H new ATOM 0 HG21 VAL S 49 19.617 38.225 34.553 1.00 0.84 H new ATOM 0 HG22 VAL S 49 18.918 37.210 33.269 1.00 0.84 H new ATOM 0 HG23 VAL S 49 20.445 36.733 34.049 1.00 0.84 H new ATOM 796 N LYS S 50 22.551 37.909 29.539 1.00 0.28 N ATOM 797 CA LYS S 50 23.337 38.776 28.667 1.00 0.30 C ATOM 798 C LYS S 50 22.443 39.997 28.485 1.00 0.31 C ATOM 799 O LYS S 50 21.288 40.059 28.982 1.00 0.55 O ATOM 800 CB LYS S 50 23.873 37.903 27.492 1.00 0.38 C ATOM 801 CG LYS S 50 22.832 37.275 26.572 1.00 1.29 C ATOM 802 CD LYS S 50 23.318 35.935 25.956 1.00 1.15 C ATOM 803 CE LYS S 50 24.213 36.148 24.652 1.00 1.54 C ATOM 804 NZ LYS S 50 24.684 34.877 23.981 1.00 2.17 N ATOM 0 H LYS S 50 22.130 37.128 29.037 1.00 0.28 H new ATOM 0 HA LYS S 50 24.283 39.203 29.001 1.00 0.30 H new ATOM 0 HB2 LYS S 50 24.535 38.520 26.885 1.00 0.38 H new ATOM 0 HB3 LYS S 50 24.481 37.103 27.913 1.00 0.38 H new ATOM 0 HG2 LYS S 50 21.913 37.102 27.132 1.00 1.29 H new ATOM 0 HG3 LYS S 50 22.590 37.974 25.771 1.00 1.29 H new ATOM 0 HD2 LYS S 50 23.893 35.384 26.701 1.00 1.15 H new ATOM 0 HD3 LYS S 50 22.454 35.321 25.703 1.00 1.15 H new ATOM 0 HE2 LYS S 50 23.642 36.731 23.930 1.00 1.54 H new ATOM 0 HE3 LYS S 50 25.086 36.742 24.923 1.00 1.54 H new ATOM 0 HZ1 LYS S 50 25.256 35.117 23.146 1.00 2.17 H new ATOM 0 HZ2 LYS S 50 25.260 34.325 24.648 1.00 2.17 H new ATOM 0 HZ3 LYS S 50 23.861 34.314 23.686 1.00 2.17 H new ATOM 818 N TYR S 51 23.028 40.975 27.791 1.00 0.28 N ATOM 819 CA TYR S 51 22.195 42.095 27.458 1.00 0.32 C ATOM 820 C TYR S 51 22.504 42.482 26.015 1.00 0.34 C ATOM 821 O TYR S 51 23.648 42.327 25.534 1.00 0.47 O ATOM 822 CB TYR S 51 22.376 43.268 28.500 1.00 0.39 C ATOM 823 CG TYR S 51 22.519 42.863 29.942 1.00 0.35 C ATOM 824 CD1 TYR S 51 23.774 42.613 30.450 1.00 1.31 C ATOM 825 CD2 TYR S 51 21.395 42.761 30.662 1.00 1.14 C ATOM 826 CE1 TYR S 51 23.896 42.267 31.826 1.00 1.36 C ATOM 827 CE2 TYR S 51 21.445 42.366 32.028 1.00 1.17 C ATOM 828 CZ TYR S 51 22.735 42.076 32.572 1.00 0.57 C ATOM 829 OH TYR S 51 22.847 41.764 33.887 1.00 0.75 O ATOM 0 H TYR S 51 23.998 41.007 27.476 1.00 0.28 H new ATOM 0 HA TYR S 51 21.137 41.841 27.522 1.00 0.32 H new ATOM 0 HB2 TYR S 51 23.257 43.844 28.217 1.00 0.39 H new ATOM 0 HB3 TYR S 51 21.519 43.936 28.416 1.00 0.39 H new ATOM 0 HD1 TYR S 51 24.648 42.678 29.818 1.00 1.31 H new ATOM 0 HD2 TYR S 51 20.443 42.980 30.202 1.00 1.14 H new ATOM 0 HE1 TYR S 51 24.869 42.155 32.282 1.00 1.36 H new ATOM 0 HE2 TYR S 51 20.549 42.289 32.627 1.00 1.17 H new ATOM 0 HH TYR S 51 21.953 41.662 34.276 1.00 0.75 H new ATOM 839 N VAL S 52 21.434 42.929 25.299 1.00 0.36 N ATOM 840 CA VAL S 52 21.631 43.262 23.887 1.00 0.40 C ATOM 841 C VAL S 52 21.484 44.768 23.860 1.00 0.46 C ATOM 842 O VAL S 52 20.370 45.277 23.861 1.00 0.69 O ATOM 843 CB VAL S 52 20.522 42.588 23.051 1.00 0.43 C ATOM 844 CG1 VAL S 52 20.141 43.415 21.759 1.00 0.54 C ATOM 845 CG2 VAL S 52 20.883 41.124 22.738 1.00 0.44 C ATOM 0 H VAL S 52 20.489 43.057 25.660 1.00 0.36 H new ATOM 0 HA VAL S 52 22.586 42.929 23.480 1.00 0.40 H new ATOM 0 HB VAL S 52 19.618 42.576 23.660 1.00 0.43 H new ATOM 0 HG11 VAL S 52 19.357 42.893 21.211 1.00 0.54 H new ATOM 0 HG12 VAL S 52 19.784 44.402 22.051 1.00 0.54 H new ATOM 0 HG13 VAL S 52 21.020 43.521 21.123 1.00 0.54 H new ATOM 0 HG21 VAL S 52 20.086 40.671 22.148 1.00 0.44 H new ATOM 0 HG22 VAL S 52 21.815 41.092 22.174 1.00 0.44 H new ATOM 0 HG23 VAL S 52 21.003 40.572 23.670 1.00 0.44 H new ATOM 855 N CYS S 53 22.633 45.522 23.926 1.00 0.45 N ATOM 856 CA CYS S 53 22.648 46.970 23.950 1.00 0.54 C ATOM 857 C CYS S 53 22.294 47.368 22.530 1.00 0.41 C ATOM 858 O CYS S 53 22.441 46.565 21.672 1.00 0.43 O ATOM 859 CB CYS S 53 24.081 47.487 24.316 1.00 0.72 C ATOM 860 SG CYS S 53 24.670 46.566 25.680 1.00 1.35 S ATOM 0 H CYS S 53 23.564 45.108 23.963 1.00 0.45 H new ATOM 0 HA CYS S 53 21.961 47.387 24.686 1.00 0.54 H new ATOM 0 HB2 CYS S 53 24.753 47.376 23.465 1.00 0.72 H new ATOM 0 HB3 CYS S 53 24.050 48.549 24.561 1.00 0.72 H new ATOM 865 N CYS S 54 21.804 48.598 22.360 1.00 0.37 N ATOM 866 CA CYS S 54 21.546 49.141 21.043 1.00 0.35 C ATOM 867 C CYS S 54 21.446 50.638 21.148 1.00 0.31 C ATOM 868 O CYS S 54 20.705 51.231 21.952 1.00 0.33 O ATOM 869 CB CYS S 54 20.287 48.535 20.410 1.00 0.49 C ATOM 870 SG CYS S 54 18.577 48.919 21.157 1.00 0.65 S ATOM 0 H CYS S 54 21.580 49.232 23.127 1.00 0.37 H new ATOM 0 HA CYS S 54 22.372 48.879 20.382 1.00 0.35 H new ATOM 0 HB2 CYS S 54 20.264 48.848 19.366 1.00 0.49 H new ATOM 0 HB3 CYS S 54 20.409 47.452 20.415 1.00 0.49 H new ATOM 875 N ASN S 55 22.253 51.169 20.200 1.00 0.34 N ATOM 876 CA ASN S 55 22.601 52.578 20.131 1.00 0.37 C ATOM 877 C ASN S 55 21.663 53.376 19.148 1.00 0.36 C ATOM 878 O ASN S 55 21.332 54.511 19.363 1.00 0.61 O ATOM 879 CB ASN S 55 24.013 52.578 19.663 1.00 0.49 C ATOM 880 CG ASN S 55 24.185 52.422 18.171 1.00 0.58 C ATOM 881 OD1 ASN S 55 23.469 51.684 17.519 1.00 0.93 O ATOM 882 ND2 ASN S 55 25.055 53.348 17.627 1.00 1.29 N ATOM 0 H ASN S 55 22.678 50.611 19.460 1.00 0.34 H new ATOM 0 HA ASN S 55 22.478 53.078 21.092 1.00 0.37 H new ATOM 0 HB2 ASN S 55 24.484 53.511 19.973 1.00 0.49 H new ATOM 0 HB3 ASN S 55 24.547 51.770 20.163 1.00 0.49 H new ATOM 0 HD21 ASN S 55 25.127 53.446 16.614 1.00 1.29 H new ATOM 0 HD22 ASN S 55 25.625 53.933 18.238 1.00 1.29 H new ATOM 889 N THR S 56 21.297 52.771 18.056 1.00 0.39 N ATOM 890 CA THR S 56 20.169 53.141 17.265 1.00 0.47 C ATOM 891 C THR S 56 18.933 52.797 18.116 1.00 0.55 C ATOM 892 O THR S 56 18.912 51.695 18.715 1.00 1.28 O ATOM 893 CB THR S 56 20.281 52.265 16.044 1.00 0.54 C ATOM 894 OG1 THR S 56 21.514 52.252 15.365 1.00 1.19 O ATOM 895 CG2 THR S 56 19.219 52.482 15.050 1.00 1.48 C ATOM 0 H THR S 56 21.803 51.970 17.679 1.00 0.39 H new ATOM 0 HA THR S 56 20.108 54.189 16.972 1.00 0.47 H new ATOM 0 HB THR S 56 20.173 51.289 16.516 1.00 0.54 H new ATOM 0 HG1 THR S 56 22.214 51.916 15.964 1.00 1.19 H new ATOM 0 HG21 THR S 56 19.372 51.814 14.203 1.00 1.48 H new ATOM 0 HG22 THR S 56 18.249 52.277 15.503 1.00 1.48 H new ATOM 0 HG23 THR S 56 19.248 53.516 14.706 1.00 1.48 H new ATOM 903 N ASP S 57 18.073 53.878 18.195 1.00 0.51 N ATOM 904 CA ASP S 57 17.103 54.050 19.242 1.00 0.45 C ATOM 905 C ASP S 57 16.149 52.863 19.231 1.00 0.40 C ATOM 906 O ASP S 57 15.549 52.588 20.300 1.00 0.42 O ATOM 907 CB ASP S 57 16.292 55.398 19.250 1.00 0.49 C ATOM 908 CG ASP S 57 17.097 56.726 19.319 1.00 1.13 C ATOM 909 OD1 ASP S 57 17.672 57.062 20.288 1.00 1.87 O ATOM 910 OD2 ASP S 57 17.217 57.475 18.407 1.00 1.78 O ATOM 0 H ASP S 57 18.068 54.633 17.510 1.00 0.51 H new ATOM 0 HA ASP S 57 17.690 54.103 20.159 1.00 0.45 H new ATOM 0 HB2 ASP S 57 15.678 55.425 18.350 1.00 0.49 H new ATOM 0 HB3 ASP S 57 15.611 55.374 20.101 1.00 0.49 H new ATOM 915 N ARG S 58 16.019 52.183 18.076 1.00 0.39 N ATOM 916 CA ARG S 58 15.071 51.095 17.912 1.00 0.38 C ATOM 917 C ARG S 58 15.703 49.715 17.855 1.00 0.43 C ATOM 918 O ARG S 58 16.100 49.232 16.781 1.00 0.56 O ATOM 919 CB ARG S 58 14.199 51.359 16.735 1.00 0.40 C ATOM 920 CG ARG S 58 14.969 51.611 15.436 1.00 0.47 C ATOM 921 CD ARG S 58 14.184 51.156 14.156 1.00 0.59 C ATOM 922 NE ARG S 58 14.566 49.821 13.821 1.00 1.04 N ATOM 923 CZ ARG S 58 14.092 49.087 12.809 1.00 1.42 C ATOM 924 NH1 ARG S 58 13.071 49.542 12.075 1.00 2.38 N ATOM 925 NH2 ARG S 58 14.726 47.993 12.452 1.00 1.77 N ATOM 0 H ARG S 58 16.571 52.381 17.242 1.00 0.39 H new ATOM 0 HA ARG S 58 14.461 51.072 18.815 1.00 0.38 H new ATOM 0 HB2 ARG S 58 13.532 50.509 16.591 1.00 0.40 H new ATOM 0 HB3 ARG S 58 13.571 52.224 16.947 1.00 0.40 H new ATOM 0 HG2 ARG S 58 15.197 52.674 15.356 1.00 0.47 H new ATOM 0 HG3 ARG S 58 15.922 51.083 15.477 1.00 0.47 H new ATOM 0 HD2 ARG S 58 13.110 51.205 14.337 1.00 0.59 H new ATOM 0 HD3 ARG S 58 14.399 51.828 13.325 1.00 0.59 H new ATOM 0 HE ARG S 58 15.272 49.384 14.414 1.00 1.04 H new ATOM 0 HH11 ARG S 58 12.654 50.448 12.287 1.00 2.38 H new ATOM 0 HH12 ARG S 58 12.709 48.983 11.303 1.00 2.38 H new ATOM 0 HH21 ARG S 58 15.572 47.710 12.946 1.00 1.77 H new ATOM 0 HH22 ARG S 58 14.372 47.427 11.681 1.00 1.77 H new ATOM 939 N CYS S 59 15.756 49.014 18.960 1.00 0.43 N ATOM 940 CA CYS S 59 15.799 47.512 18.926 1.00 0.53 C ATOM 941 C CYS S 59 14.870 46.811 19.981 1.00 0.83 C ATOM 942 O CYS S 59 14.783 45.600 20.229 1.00 1.20 O ATOM 943 CB CYS S 59 17.253 47.100 19.111 1.00 0.66 C ATOM 944 SG CYS S 59 17.619 47.179 20.880 1.00 1.31 S ATOM 0 H CYS S 59 15.772 49.419 19.896 1.00 0.43 H new ATOM 0 HA CYS S 59 15.405 47.180 17.966 1.00 0.53 H new ATOM 0 HB2 CYS S 59 17.417 46.092 18.730 1.00 0.66 H new ATOM 0 HB3 CYS S 59 17.914 47.763 18.553 1.00 0.66 H new ATOM 949 N ASN S 60 14.107 47.695 20.606 1.00 0.81 N ATOM 950 CA ASN S 60 13.535 47.495 21.902 1.00 1.18 C ATOM 951 C ASN S 60 12.076 47.024 21.865 1.00 1.27 C ATOM 952 O ASN S 60 11.704 46.192 21.050 1.00 1.81 O ATOM 953 CB ASN S 60 13.653 48.769 22.726 1.00 1.24 C ATOM 954 CG ASN S 60 14.877 49.708 22.609 1.00 0.86 C ATOM 955 OD1 ASN S 60 14.784 50.882 22.887 1.00 0.75 O ATOM 956 ND2 ASN S 60 16.017 49.135 22.236 1.00 1.07 N ATOM 957 OXT ASN S 60 11.259 47.556 22.661 1.00 1.65 O ATOM 0 H ASN S 60 13.869 48.599 20.199 1.00 0.81 H new ATOM 0 HA ASN S 60 14.104 46.691 22.368 1.00 1.18 H new ATOM 0 HB2 ASN S 60 12.772 49.371 22.503 1.00 1.24 H new ATOM 0 HB3 ASN S 60 13.581 48.475 23.773 1.00 1.24 H new ATOM 0 HD21 ASN S 60 16.870 49.690 22.173 1.00 1.07 H new ATOM 0 HD22 ASN S 60 16.039 48.140 22.013 1.00 1.07 H new TER 964 ASN S 60 CONECT 49 336 CONECT 240 622 CONECT 336 49 CONECT 622 240 CONECT 679 860 CONECT 860 679 CONECT 870 944 CONECT 944 870 END