USER MOD reduce.3.24.130724 H: found=0, std=0, add=964, rem=0, adj=31 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 hets) HEADER GLYCOPROTEIN 13-JUN-96 1HFX TITLE ALPHA-LACTALBUMIN COMPND MOL_ID: 1; COMPND 2 MOLECULE: ALPHA-LACTALBUMIN; COMPND 3 CHAIN: A; COMPND 4 EC: 2.4.1.22 SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CAVIA PORCELLUS; SOURCE 3 ORGANISM_COMMON: DOMESTIC GUINEA PIG; SOURCE 4 ORGANISM_TAXID: 10141; SOURCE 5 SECRETION: MILK KEYWDS LACTOSE SYNTHASE COMPONENT, CALCIUM BINDING METALLOPROTEIN, KEYWDS 2 LACTOSE, GLYCOPROTEIN EXPDTA X-RAY DIFFRACTION AUTHOR A.C.W.PIKE,K.BREW,K.R.ACHARYA REVDAT 2 24-FEB-09 1HFX 1 VERSN REVDAT 1 07-JUL-97 1HFX 0 JRNL AUTH A.C.PIKE,K.BREW,K.R.ACHARYA JRNL TITL CRYSTAL STRUCTURES OF GUINEA-PIG, GOAT AND BOVINE JRNL TITL 2 ALPHA-LACTALBUMIN HIGHLIGHT THE ENHANCED JRNL TITL 3 CONFORMATIONAL FLEXIBILITY OF REGIONS THAT ARE JRNL TITL 4 SIGNIFICANT FOR ITS ACTION IN LACTOSE SYNTHASE. JRNL REF STRUCTURE V. 4 691 1996 JRNL REFN ISSN 0969-2126 JRNL PMID 8805552 JRNL DOI 10.1016/S0969-2126(96)00075-5 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH K.R.ACHARYA,J.S.REN,D.I.STUART,D.C.PHILLIPS, REMARK 1 AUTH 2 R.E.FENNA REMARK 1 TITL CRYSTAL STRUCTURE OF HUMAN ALPHA-LACTALBUMIN AT REMARK 1 TITL 2 1.7 A RESOLUTION REMARK 1 REF J.MOL.BIOL. V. 221 571 1991 REMARK 1 REFN ISSN 0022-2836 REMARK 1 REFERENCE 2 REMARK 1 AUTH K.R.ACHARYA,D.I.STUART,N.P.WALKER,M.LEWIS, REMARK 1 AUTH 2 D.C.PHILLIPS REMARK 1 TITL REFINED STRUCTURE OF BABOON ALPHA-LACTALBUMIN AT REMARK 1 TITL 2 1.7 A RESOLUTION. COMPARISON WITH C-TYPE LYSOZYME REMARK 1 REF J.MOL.BIOL. V. 208 99 1989 REMARK 1 REFN ISSN 0022-2836 REMARK 2 REMARK 2 RESOLUTION. 1.90 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 8.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL REMARK 3 COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 NUMBER OF REFLECTIONS : 7694 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : NULL REMARK 3 FREE R VALUE TEST SET SELECTION : NULL REMARK 3 R VALUE (WORKING SET) : 0.179 REMARK 3 FREE R VALUE : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : NULL REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL REMARK 3 BIN R VALUE (WORKING SET) : NULL REMARK 3 BIN FREE R VALUE : NULL REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 995 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 1 REMARK 3 SOLVENT ATOMS : 73 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 20.08 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM SIGMAA (A) : 0.19 REMARK 3 LOW RESOLUTION CUTOFF (A) : 5.00 REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM C-V SIGMAA (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.009 REMARK 3 BOND ANGLES (DEGREES) : 1.52 REMARK 3 DIHEDRAL ANGLES (DEGREES) : 22.95 REMARK 3 IMPROPER ANGLES (DEGREES) : 1.32 REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : 1.500 ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : 2.000 ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : 1.500 ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : 2.000 ; NULL REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : PARHCSDX.PRO REMARK 3 PARAMETER FILE 2 : NULL REMARK 3 PARAMETER FILE 3 : NULL REMARK 3 TOPOLOGY FILE 1 : TOPHCSDX.PRO REMARK 3 TOPOLOGY FILE 2 : NULL REMARK 3 TOPOLOGY FILE 3 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1HFX COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 01-FEB-92 REMARK 200 TEMPERATURE (KELVIN) : 298 REMARK 200 PH : 4.6 REMARK 200 NUMBER OF CRYSTALS USED : 2 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : NULL REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : NULL REMARK 200 DETECTOR MANUFACTURER : SIEMENS REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XENGEN REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 8003 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.900 REMARK 200 RESOLUTION RANGE LOW (A) : 39.100 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 88.0 REMARK 200 DATA REDUNDANCY : 6.000 REMARK 200 R MERGE (I) : 0.08300 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: NULL REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: X-PLOR 3.1 REMARK 200 STARTING MODEL: HUMAN ALPHA-LACTALBUMIN REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 32.00 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.82 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2M AMMONIUM SULFATE, 20-25% (W/V) REMARK 280 PEG 4000, 0.1M SODIUM ACETATE PH4.6, 20MG/ML PROTEIN 20 REMARK 280 DEGREES C, TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X+1/2,-Y,Z+1/2 REMARK 290 3555 -X,Y+1/2,-Z+1/2 REMARK 290 4555 X+1/2,-Y+1/2,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 16.29500 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 24.50000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 32.43500 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 24.50000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 16.29500 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 32.43500 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 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 HIS A 47 171.08 167.62 REMARK 500 GLU A 121 -68.44 -162.51 REMARK 500 ALA A 122 -73.23 -88.37 REMARK 500 REMARK 500 REMARK: NULL REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CA A 124 CA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 LYS A 79 O REMARK 620 2 ASP A 84 O 173.3 REMARK 620 3 ASP A 88 OD1 96.4 90.0 REMARK 620 4 ASP A 87 OD1 93.5 90.2 73.1 REMARK 620 5 ASP A 82 OD1 87.8 85.8 144.8 141.7 REMARK 620 6 HOH A 144 O 86.9 89.0 145.4 72.3 69.5 REMARK 620 7 HOH A 131 O 86.6 93.7 70.0 142.9 75.5 144.6 REMARK 620 N 1 2 3 4 5 6 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 124 DBREF 1HFX A 1 123 UNP P00713 LALBA_CAVPO 20 142 SEQRES 1 A 123 LYS GLN LEU THR LYS CYS ALA LEU SER HIS GLU LEU ASN SEQRES 2 A 123 ASP LEU ALA GLY TYR ARG ASP ILE THR LEU PRO GLU TRP SEQRES 3 A 123 LEU CYS ILE ILE PHE HIS ILE SER GLY TYR ASP THR GLN SEQRES 4 A 123 ALA ILE VAL LYS ASN SER ASP HIS LYS GLU TYR GLY LEU SEQRES 5 A 123 PHE GLN ILE ASN ASP LYS ASP PHE CYS GLU SER SER THR SEQRES 6 A 123 THR VAL GLN SER ARG ASN ILE CYS ASP ILE SER CYS ASP SEQRES 7 A 123 LYS LEU LEU ASP ASP ASP LEU THR ASP ASP ILE MET CYS SEQRES 8 A 123 VAL LYS LYS ILE LEU ASP ILE LYS GLY ILE ASP TYR TRP SEQRES 9 A 123 LEU ALA HIS LYS PRO LEU CYS SER ASP LYS LEU GLU GLN SEQRES 10 A 123 TRP TYR CYS GLU ALA GLN HET CA A 124 1 HETNAM CA CALCIUM ION FORMUL 2 CA CA 2+ FORMUL 3 HOH *73(H2 O) HELIX 1 1 LYS A 5 GLU A 11 1 7 HELIX 2 2 TYR A 18 ASP A 20 5 3 HELIX 3 3 LEU A 23 SER A 34 1 12 HELIX 4 4 CYS A 77 LEU A 80 5 4 HELIX 5 5 THR A 86 ILE A 98 1 13 HELIX 6 6 ILE A 101 LEU A 105 5 5 HELIX 7 7 LEU A 115 TRP A 118 5 4 SHEET 1 A 2 ILE A 41 ASN A 44 0 SHEET 2 A 2 HIS A 47 TYR A 50 -1 N GLU A 49 O VAL A 42 SSBOND *** CYS A 6 CYS A 120 1555 1555 2.03 SSBOND *** CYS A 28 CYS A 111 1555 1555 2.02 SSBOND *** CYS A 61 CYS A 77 1555 1555 2.03 SSBOND *** CYS A 73 CYS A 91 1555 1555 2.01 LINK CA CA A 124 O LYS A 79 1555 1555 2.24 LINK CA CA A 124 O ASP A 84 1555 1555 2.16 LINK CA CA A 124 OD1 ASP A 88 1555 1555 2.33 LINK CA CA A 124 OD1 ASP A 87 1555 1555 2.44 LINK CA CA A 124 OD1 ASP A 82 1555 1555 2.42 LINK CA CA A 124 O HOH A 144 1555 1555 2.44 LINK CA CA A 124 O HOH A 131 1555 1555 2.33 SITE *** AC1 7 LYS A 79 ASP A 82 ASP A 84 ASP A 87 SITE *** AC1 7 ASP A 88 HOH A 131 HOH A 144 CRYST1 32.590 64.870 49.000 90.00 90.00 90.00 P 21 21 21 4 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 0.030684 0.000000 0.000000 0.00000 SCALE2 0.000000 0.015415 0.000000 0.00000 SCALE3 0.000000 0.000000 0.020408 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 114 LYS NZ :NH3+ -132:sc= -0.0779 (180deg=0) USER MOD Set 1.2: A 117 GLN : amide:sc= -0.728 K(o=-0.81,f=-0.12) USER MOD Set 2.1: A 56 ASN : amide:sc= 0.113 K(o=1.3,f=-7.7!) USER MOD Set 2.2: A 103 TYR OH : rot -166:sc= 1.16 USER MOD Set 3.1: A 63 SER OG : rot -136:sc= 3.38 USER MOD Set 3.2: A 65 THR OG1 : rot -95:sc= 1.36 USER MOD Set 4.1: A 44 ASN : amide:sc= -3.82 K(o=-6.4,f=-13!) USER MOD Set 4.2: A 47 HIS : no HD1:sc= -2.55 K(o=-6.4,f=-7.7!) USER MOD Set 5.1: A 1 LYS N :NH3+ -160:sc= 1.17 (180deg=0) USER MOD Set 5.2: A 38 THR OG1 : rot 123:sc= 1.12 USER MOD Set 5.3: A 39 GLN : amide:sc= 1.13 K(o=3.4,f=-4.4!) USER MOD Set 6.1: A 9 SER OG : rot -37:sc= 0.852 USER MOD Set 6.2: A 10 HIS : no HE2:sc= 0.282 K(o=1.1,f=-2!) USER MOD Single : A 1 LYS NZ :NH3+ 149:sc= 0.0846 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0.543 K(o=0.54,f=-0.052) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.164 USER MOD Single : A 5 LYS NZ :NH3+ 136:sc= 0.0402 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0.488 X(o=0.49,f=0.092) USER MOD Single : A 18 TYR OH : rot 157:sc= 0.156 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HE2:sc= 0.224 K(o=0.22,f=-1.4) USER MOD Single : A 34 SER OG : rot -35:sc= 0.326 USER MOD Single : A 36 TYR OH : rot 28:sc= 0.394 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -162:sc= 0.296 (180deg=-0.984!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 1.07 K(o=1.1,f=-0.76) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= -0.0644 (180deg=-0.0644) USER MOD Single : A 64 SER OG : rot 85:sc= 1.41 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0.0281 USER MOD Single : A 68 GLN : amide:sc= -0.0617 X(o=-0.062,f=0) USER MOD Single : A 69 SER OG : rot 169:sc= 1.26 USER MOD Single : A 71 ASN : amide:sc= -4.75! K(o=-4.7!,f=-0.18) USER MOD Single : A 76 SER OG : rot 78:sc= 0.471 USER MOD Single : A 79 LYS NZ :NH3+ 168:sc= -0.0273 (180deg=-0.158) USER MOD Single : A 86 THR OG1 : rot 84:sc= 1.26 USER MOD Single : A 90 MET CE :methyl -141:sc= -0.418 (180deg=-1.82!) USER MOD Single : A 93 LYS NZ :NH3+ -97:sc= 0.578 (180deg=0.208) USER MOD Single : A 94 LYS NZ :NH3+ 164:sc= 0.0218 (180deg=-0.00976) USER MOD Single : A 99 LYS NZ :NH3+ 165:sc= 0.439 (180deg=0.355) USER MOD Single : A 107 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 112 SER OG : rot -97:sc= 0.324 USER MOD Single : A 119 TYR OH : rot 180:sc= 0 USER MOD Single : A 123 GLN : amide:sc= -0.0625 K(o=-0.062,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 17.734 9.449 17.430 1.00 25.52 N ATOM 2 CA LYS A 1 17.168 8.415 16.528 1.00 25.07 C ATOM 3 C LYS A 1 17.070 8.996 15.133 1.00 23.54 C ATOM 4 O LYS A 1 16.581 10.093 14.968 1.00 17.55 O ATOM 5 CB LYS A 1 15.759 8.014 17.001 1.00 25.50 C ATOM 6 CG LYS A 1 15.068 6.970 16.129 1.00 29.13 C ATOM 7 CD LYS A 1 15.501 5.556 16.491 1.00 34.11 C ATOM 8 CE LYS A 1 15.458 4.587 15.300 1.00 37.38 C ATOM 9 NZ LYS A 1 16.712 4.632 14.455 1.00 39.54 N ATOM 0 H1 LYS A 1 18.065 9.059 18.158 1.00 25.52 H new ATOM 0 H2 LYS A 1 18.383 9.888 17.008 1.00 25.52 H new ATOM 0 H3 LYS A 1 17.094 10.021 17.665 1.00 25.52 H new ATOM 0 HA LYS A 1 17.740 7.632 16.534 1.00 25.07 H new ATOM 0 HB2 LYS A 1 15.820 7.672 17.907 1.00 25.50 H new ATOM 0 HB3 LYS A 1 15.204 8.809 17.035 1.00 25.50 H new ATOM 0 HG2 LYS A 1 14.107 7.050 16.229 1.00 29.13 H new ATOM 0 HG3 LYS A 1 15.271 7.142 15.196 1.00 29.13 H new ATOM 0 HD2 LYS A 1 16.403 5.581 16.848 1.00 34.11 H new ATOM 0 HD3 LYS A 1 14.927 5.219 17.196 1.00 34.11 H new ATOM 0 HE2 LYS A 1 15.328 3.684 15.629 1.00 37.38 H new ATOM 0 HE3 LYS A 1 14.692 4.799 14.744 1.00 37.38 H new ATOM 0 HZ1 LYS A 1 16.859 3.830 14.099 1.00 39.54 H new ATOM 0 HZ2 LYS A 1 16.610 5.231 13.804 1.00 39.54 H new ATOM 0 HZ3 LYS A 1 17.405 4.862 14.964 1.00 39.54 H new ATOM 10 N GLN A 2 17.595 8.286 14.145 1.00 26.85 N ATOM 11 CA GLN A 2 17.506 8.716 12.757 1.00 27.10 C ATOM 12 C GLN A 2 16.236 8.041 12.224 1.00 26.14 C ATOM 13 O GLN A 2 16.132 6.814 12.207 1.00 27.20 O ATOM 14 CB GLN A 2 18.728 8.237 11.978 1.00 25.59 C ATOM 15 CG GLN A 2 18.617 8.397 10.478 1.00 27.84 C ATOM 16 CD GLN A 2 18.652 9.838 10.023 1.00 28.81 C ATOM 17 OE1 GLN A 2 19.547 10.598 10.396 1.00 32.55 O ATOM 18 NE2 GLN A 2 17.705 10.210 9.179 1.00 29.83 N ATOM 0 H GLN A 2 18.012 7.543 14.259 1.00 26.85 H new ATOM 0 HA GLN A 2 17.475 9.682 12.669 1.00 27.10 H new ATOM 0 HB2 GLN A 2 19.507 8.726 12.287 1.00 25.59 H new ATOM 0 HB3 GLN A 2 18.881 7.301 12.182 1.00 25.59 H new ATOM 0 HG2 GLN A 2 19.343 7.913 10.053 1.00 27.84 H new ATOM 0 HG3 GLN A 2 17.790 7.990 10.176 1.00 27.84 H new ATOM 0 HE21 GLN A 2 17.096 9.651 8.942 1.00 29.83 H new ATOM 0 HE22 GLN A 2 17.697 11.011 8.867 1.00 29.83 H new ATOM 19 N LEU A 3 15.252 8.840 11.850 1.00 14.14 N ATOM 20 CA LEU A 3 13.991 8.314 11.355 1.00 12.51 C ATOM 21 C LEU A 3 13.967 8.278 9.841 1.00 12.43 C ATOM 22 O LEU A 3 14.848 8.811 9.174 1.00 14.26 O ATOM 23 CB LEU A 3 12.833 9.163 11.889 1.00 12.61 C ATOM 24 CG LEU A 3 12.697 9.230 13.423 1.00 12.69 C ATOM 25 CD1 LEU A 3 11.693 10.282 13.815 1.00 14.91 C ATOM 26 CD2 LEU A 3 12.261 7.892 13.982 1.00 15.68 C ATOM 0 H LEU A 3 15.294 9.699 11.875 1.00 14.14 H new ATOM 0 HA LEU A 3 13.893 7.403 11.672 1.00 12.51 H new ATOM 0 HB2 LEU A 3 12.935 10.067 11.551 1.00 12.61 H new ATOM 0 HB3 LEU A 3 12.005 8.815 11.523 1.00 12.61 H new ATOM 0 HG LEU A 3 13.565 9.459 13.790 1.00 12.69 H new ATOM 0 HD11 LEU A 3 11.617 10.313 14.782 1.00 14.91 H new ATOM 0 HD12 LEU A 3 11.985 11.147 13.486 1.00 14.91 H new ATOM 0 HD13 LEU A 3 10.829 10.065 13.431 1.00 14.91 H new ATOM 0 HD21 LEU A 3 12.181 7.955 14.947 1.00 15.68 H new ATOM 0 HD22 LEU A 3 11.403 7.647 13.602 1.00 15.68 H new ATOM 0 HD23 LEU A 3 12.919 7.216 13.756 1.00 15.68 H new ATOM 27 N THR A 4 12.973 7.598 9.294 1.00 20.68 N ATOM 28 CA THR A 4 12.833 7.512 7.849 1.00 20.70 C ATOM 29 C THR A 4 11.601 8.309 7.475 1.00 17.66 C ATOM 30 O THR A 4 10.734 8.575 8.311 1.00 14.79 O ATOM 31 CB THR A 4 12.627 6.044 7.361 1.00 23.12 C ATOM 32 OG1 THR A 4 11.465 5.474 7.990 1.00 26.33 O ATOM 33 CG2 THR A 4 13.855 5.182 7.671 1.00 25.64 C ATOM 0 H THR A 4 12.369 7.179 9.740 1.00 20.68 H new ATOM 0 HA THR A 4 13.642 7.851 7.435 1.00 20.70 H new ATOM 0 HB THR A 4 12.500 6.062 6.400 1.00 23.12 H new ATOM 0 HG1 THR A 4 11.360 4.685 7.722 1.00 26.33 H new ATOM 0 HG21 THR A 4 13.702 4.276 7.359 1.00 25.64 H new ATOM 0 HG22 THR A 4 14.632 5.552 7.222 1.00 25.64 H new ATOM 0 HG23 THR A 4 14.010 5.171 8.629 1.00 25.64 H new ATOM 34 N LYS A 5 11.510 8.668 6.207 1.00 15.28 N ATOM 35 CA LYS A 5 10.360 9.404 5.734 1.00 13.25 C ATOM 36 C LYS A 5 9.103 8.629 6.105 1.00 14.38 C ATOM 37 O LYS A 5 8.167 9.183 6.673 1.00 13.98 O ATOM 38 CB LYS A 5 10.446 9.581 4.220 1.00 16.85 C ATOM 39 CG LYS A 5 9.371 10.494 3.648 1.00 14.85 C ATOM 40 CD LYS A 5 9.643 10.841 2.215 1.00 17.31 C ATOM 41 CE LYS A 5 9.575 9.617 1.345 1.00 19.80 C ATOM 42 NZ LYS A 5 9.660 10.002 -0.087 1.00 22.04 N ATOM 0 H LYS A 5 12.102 8.495 5.608 1.00 15.28 H new ATOM 0 HA LYS A 5 10.334 10.283 6.144 1.00 13.25 H new ATOM 0 HB2 LYS A 5 11.318 9.940 3.994 1.00 16.85 H new ATOM 0 HB3 LYS A 5 10.379 8.711 3.796 1.00 16.85 H new ATOM 0 HG2 LYS A 5 8.507 10.060 3.718 1.00 14.85 H new ATOM 0 HG3 LYS A 5 9.323 11.307 4.175 1.00 14.85 H new ATOM 0 HD2 LYS A 5 8.997 11.497 1.909 1.00 17.31 H new ATOM 0 HD3 LYS A 5 10.520 11.249 2.138 1.00 17.31 H new ATOM 0 HE2 LYS A 5 10.300 9.012 1.568 1.00 19.80 H new ATOM 0 HE3 LYS A 5 8.747 9.140 1.510 1.00 19.80 H new ATOM 0 HZ1 LYS A 5 10.216 9.451 -0.510 1.00 22.04 H new ATOM 0 HZ2 LYS A 5 8.852 9.950 -0.457 1.00 22.04 H new ATOM 0 HZ3 LYS A 5 9.963 10.836 -0.153 1.00 22.04 H new ATOM 43 N CYS A 6 9.124 7.319 5.858 1.00 15.58 N ATOM 44 CA CYS A 6 7.977 6.460 6.142 1.00 15.50 C ATOM 45 C CYS A 6 7.558 6.278 7.604 1.00 15.29 C ATOM 46 O CYS A 6 6.367 6.305 7.891 1.00 14.75 O ATOM 47 CB CYS A 6 8.149 5.119 5.436 1.00 17.79 C ATOM 48 SG CYS A 6 7.996 5.286 3.626 1.00 20.10 S ATOM 0 H CYS A 6 9.800 6.906 5.523 1.00 15.58 H new ATOM 0 HA CYS A 6 7.224 6.955 5.783 1.00 15.50 H new ATOM 0 HB2 CYS A 6 9.018 4.747 5.655 1.00 17.79 H new ATOM 0 HB3 CYS A 6 7.482 4.494 5.761 1.00 17.79 H new ATOM 49 N ALA A 7 8.503 6.096 8.526 1.00 14.84 N ATOM 50 CA ALA A 7 8.143 5.952 9.948 1.00 16.68 C ATOM 51 C ALA A 7 7.682 7.319 10.483 1.00 16.53 C ATOM 52 O ALA A 7 6.728 7.429 11.262 1.00 17.14 O ATOM 53 CB ALA A 7 9.339 5.434 10.759 1.00 14.99 C ATOM 0 H ALA A 7 9.345 6.053 8.359 1.00 14.84 H new ATOM 0 HA ALA A 7 7.424 5.307 10.036 1.00 16.68 H new ATOM 0 HB1 ALA A 7 9.084 5.345 11.691 1.00 14.99 H new ATOM 0 HB2 ALA A 7 9.613 4.569 10.416 1.00 14.99 H new ATOM 0 HB3 ALA A 7 10.076 6.060 10.684 1.00 14.99 H new ATOM 54 N LEU A 8 8.344 8.366 10.009 1.00 15.31 N ATOM 55 CA LEU A 8 8.021 9.722 10.397 1.00 13.60 C ATOM 56 C LEU A 8 6.623 10.111 9.919 1.00 12.67 C ATOM 57 O LEU A 8 5.858 10.691 10.674 1.00 16.34 O ATOM 58 CB LEU A 8 9.070 10.667 9.831 1.00 14.29 C ATOM 59 CG LEU A 8 9.014 12.069 10.397 1.00 16.61 C ATOM 60 CD1 LEU A 8 9.070 11.975 11.916 1.00 16.94 C ATOM 61 CD2 LEU A 8 10.148 12.900 9.845 1.00 15.90 C ATOM 0 H LEU A 8 8.996 8.305 9.451 1.00 15.31 H new ATOM 0 HA LEU A 8 8.023 9.784 11.365 1.00 13.60 H new ATOM 0 HB2 LEU A 8 9.950 10.296 10.001 1.00 14.29 H new ATOM 0 HB3 LEU A 8 8.963 10.714 8.868 1.00 14.29 H new ATOM 0 HG LEU A 8 8.188 12.508 10.139 1.00 16.61 H new ATOM 0 HD11 LEU A 8 9.035 12.866 12.297 1.00 16.94 H new ATOM 0 HD12 LEU A 8 8.315 11.457 12.236 1.00 16.94 H new ATOM 0 HD13 LEU A 8 9.896 11.542 12.183 1.00 16.94 H new ATOM 0 HD21 LEU A 8 10.102 13.796 10.214 1.00 15.90 H new ATOM 0 HD22 LEU A 8 10.995 12.494 10.087 1.00 15.90 H new ATOM 0 HD23 LEU A 8 10.076 12.945 8.879 1.00 15.90 H new ATOM 62 N SER A 9 6.273 9.749 8.687 1.00 14.60 N ATOM 63 CA SER A 9 4.945 10.053 8.162 1.00 16.67 C ATOM 64 C SER A 9 3.871 9.431 9.053 1.00 16.57 C ATOM 65 O SER A 9 2.793 9.991 9.226 1.00 24.18 O ATOM 66 CB SER A 9 4.780 9.548 6.735 1.00 19.67 C ATOM 67 OG SER A 9 4.931 8.146 6.692 1.00 28.64 O ATOM 0 H SER A 9 6.788 9.328 8.141 1.00 14.60 H new ATOM 0 HA SER A 9 4.845 11.018 8.156 1.00 16.67 H new ATOM 0 HB2 SER A 9 3.905 9.796 6.396 1.00 19.67 H new ATOM 0 HB3 SER A 9 5.437 9.968 6.158 1.00 19.67 H new ATOM 0 HG SER A 9 5.523 7.911 7.239 1.00 28.64 H new ATOM 68 N HIS A 10 4.178 8.281 9.644 1.00 16.12 N ATOM 69 CA HIS A 10 3.224 7.611 10.527 1.00 18.58 C ATOM 70 C HIS A 10 3.112 8.355 11.854 1.00 17.47 C ATOM 71 O HIS A 10 2.007 8.634 12.323 1.00 25.18 O ATOM 72 CB HIS A 10 3.630 6.144 10.775 1.00 31.55 C ATOM 73 CG HIS A 10 3.380 5.227 9.607 1.00 39.09 C ATOM 74 ND1 HIS A 10 3.892 5.452 8.344 1.00 42.61 N ATOM 75 CD2 HIS A 10 2.675 4.073 9.519 1.00 42.17 C ATOM 76 CE1 HIS A 10 3.515 4.482 7.532 1.00 42.93 C ATOM 77 NE2 HIS A 10 2.775 3.631 8.221 1.00 44.09 N ATOM 0 H HIS A 10 4.929 7.872 9.549 1.00 16.12 H new ATOM 0 HA HIS A 10 2.359 7.617 10.088 1.00 18.58 H new ATOM 0 HB2 HIS A 10 4.573 6.114 11.001 1.00 31.55 H new ATOM 0 HB3 HIS A 10 3.143 5.810 11.545 1.00 31.55 H new ATOM 0 HD1 HIS A 10 4.382 6.122 8.121 1.00 42.61 H new ATOM 0 HD2 HIS A 10 2.210 3.657 10.209 1.00 42.17 H new ATOM 0 HE1 HIS A 10 3.733 4.410 6.631 1.00 42.93 H new ATOM 78 N GLU A 11 4.262 8.737 12.411 1.00 18.87 N ATOM 79 CA GLU A 11 4.326 9.433 13.702 1.00 19.57 C ATOM 80 C GLU A 11 3.814 10.866 13.708 1.00 18.02 C ATOM 81 O GLU A 11 3.542 11.422 14.770 1.00 19.28 O ATOM 82 CB GLU A 11 5.754 9.389 14.261 1.00 21.23 C ATOM 83 CG GLU A 11 6.197 7.991 14.630 1.00 26.27 C ATOM 84 CD GLU A 11 7.580 7.941 15.246 1.00 29.50 C ATOM 85 OE1 GLU A 11 8.003 8.955 15.837 1.00 31.43 O ATOM 86 OE2 GLU A 11 8.239 6.878 15.144 1.00 32.83 O ATOM 0 H GLU A 11 5.031 8.600 12.051 1.00 18.87 H new ATOM 0 HA GLU A 11 3.712 8.944 14.272 1.00 19.57 H new ATOM 0 HB2 GLU A 11 6.366 9.754 13.603 1.00 21.23 H new ATOM 0 HB3 GLU A 11 5.808 9.958 15.045 1.00 21.23 H new ATOM 0 HG2 GLU A 11 5.559 7.611 15.253 1.00 26.27 H new ATOM 0 HG3 GLU A 11 6.184 7.434 13.836 1.00 26.27 H new ATOM 87 N LEU A 12 3.681 11.452 12.523 1.00 14.85 N ATOM 88 CA LEU A 12 3.209 12.821 12.382 1.00 15.93 C ATOM 89 C LEU A 12 1.729 12.895 12.036 1.00 16.04 C ATOM 90 O LEU A 12 1.224 13.967 11.710 1.00 19.73 O ATOM 91 CB LEU A 12 4.017 13.539 11.297 1.00 16.14 C ATOM 92 CG LEU A 12 5.168 14.439 11.740 1.00 20.84 C ATOM 93 CD1 LEU A 12 5.829 13.931 13.023 1.00 18.44 C ATOM 94 CD2 LEU A 12 6.145 14.532 10.592 1.00 19.04 C ATOM 0 H LEU A 12 3.863 11.065 11.777 1.00 14.85 H new ATOM 0 HA LEU A 12 3.332 13.255 13.241 1.00 15.93 H new ATOM 0 HB2 LEU A 12 4.379 12.865 10.701 1.00 16.14 H new ATOM 0 HB3 LEU A 12 3.402 14.078 10.776 1.00 16.14 H new ATOM 0 HG LEU A 12 4.834 15.323 11.958 1.00 20.84 H new ATOM 0 HD11 LEU A 12 6.553 14.527 13.272 1.00 18.44 H new ATOM 0 HD12 LEU A 12 5.173 13.904 13.737 1.00 18.44 H new ATOM 0 HD13 LEU A 12 6.181 13.039 12.875 1.00 18.44 H new ATOM 0 HD21 LEU A 12 6.890 15.100 10.846 1.00 19.04 H new ATOM 0 HD22 LEU A 12 6.474 13.646 10.374 1.00 19.04 H new ATOM 0 HD23 LEU A 12 5.700 14.910 9.818 1.00 19.04 H new ATOM 95 N ASN A 13 1.039 11.764 12.132 1.00 16.23 N ATOM 96 CA ASN A 13 -0.384 11.703 11.811 1.00 20.38 C ATOM 97 C ASN A 13 -1.260 12.755 12.509 1.00 19.39 C ATOM 98 O ASN A 13 -2.196 13.268 11.896 1.00 30.29 O ATOM 99 CB ASN A 13 -0.950 10.275 12.004 1.00 33.85 C ATOM 100 CG ASN A 13 -1.080 9.858 13.482 1.00 39.32 C ATOM 101 OD1 ASN A 13 -2.190 9.801 14.025 1.00 41.95 O ATOM 102 ND2 ASN A 13 0.045 9.524 14.118 1.00 39.90 N ATOM 0 H ASN A 13 1.379 11.015 12.383 1.00 16.23 H new ATOM 0 HA ASN A 13 -0.430 11.934 10.870 1.00 20.38 H new ATOM 0 HB2 ASN A 13 -1.822 10.221 11.583 1.00 33.85 H new ATOM 0 HB3 ASN A 13 -0.374 9.642 11.547 1.00 33.85 H new ATOM 0 HD21 ASN A 13 0.014 9.258 14.935 1.00 39.90 H new ATOM 0 HD22 ASN A 13 0.801 9.575 13.711 1.00 39.90 H new ATOM 103 N ASP A 14 -0.935 13.123 13.750 1.00 26.07 N ATOM 104 CA ASP A 14 -1.739 14.128 14.447 1.00 26.57 C ATOM 105 C ASP A 14 -1.262 15.554 14.207 1.00 26.64 C ATOM 106 O ASP A 14 -1.902 16.511 14.665 1.00 27.54 O ATOM 107 CB ASP A 14 -1.837 13.863 15.958 1.00 24.39 C ATOM 108 CG ASP A 14 -2.973 14.657 16.615 1.00 26.07 C ATOM 109 OD1 ASP A 14 -4.111 14.606 16.101 1.00 30.40 O ATOM 110 OD2 ASP A 14 -2.753 15.346 17.631 1.00 24.09 O ATOM 0 H ASP A 14 -0.269 12.811 14.197 1.00 26.07 H new ATOM 0 HA ASP A 14 -2.624 14.042 14.060 1.00 26.57 H new ATOM 0 HB2 ASP A 14 -1.978 12.915 16.110 1.00 24.39 H new ATOM 0 HB3 ASP A 14 -0.996 14.096 16.381 1.00 24.39 H new ATOM 111 N LEU A 15 -0.119 15.713 13.548 1.00 14.28 N ATOM 112 CA LEU A 15 0.350 17.064 13.276 1.00 11.17 C ATOM 113 C LEU A 15 -0.155 17.538 11.916 1.00 10.84 C ATOM 114 O LEU A 15 -0.571 18.685 11.761 1.00 14.25 O ATOM 115 CB LEU A 15 1.872 17.134 13.329 1.00 13.39 C ATOM 116 CG LEU A 15 2.555 18.464 13.019 1.00 10.89 C ATOM 117 CD1 LEU A 15 2.092 19.555 13.966 1.00 9.55 C ATOM 118 CD2 LEU A 15 4.057 18.278 13.083 1.00 12.75 C ATOM 0 H LEU A 15 0.383 15.077 13.259 1.00 14.28 H new ATOM 0 HA LEU A 15 -0.004 17.650 13.963 1.00 11.17 H new ATOM 0 HB2 LEU A 15 2.148 16.861 14.218 1.00 13.39 H new ATOM 0 HB3 LEU A 15 2.219 16.473 12.709 1.00 13.39 H new ATOM 0 HG LEU A 15 2.309 18.747 12.124 1.00 10.89 H new ATOM 0 HD11 LEU A 15 2.541 20.386 13.746 1.00 9.55 H new ATOM 0 HD12 LEU A 15 1.133 19.673 13.880 1.00 9.55 H new ATOM 0 HD13 LEU A 15 2.306 19.304 14.878 1.00 9.55 H new ATOM 0 HD21 LEU A 15 4.496 19.120 12.887 1.00 12.75 H new ATOM 0 HD22 LEU A 15 4.309 17.982 13.972 1.00 12.75 H new ATOM 0 HD23 LEU A 15 4.329 17.613 12.432 1.00 12.75 H new ATOM 119 N ALA A 16 -0.118 16.647 10.936 1.00 13.95 N ATOM 120 CA ALA A 16 -0.537 16.987 9.585 1.00 15.59 C ATOM 121 C ALA A 16 -1.910 17.638 9.593 1.00 15.90 C ATOM 122 O ALA A 16 -2.813 17.165 10.282 1.00 25.03 O ATOM 123 CB ALA A 16 -0.545 15.739 8.709 1.00 18.12 C ATOM 0 H ALA A 16 0.148 15.835 11.033 1.00 13.95 H new ATOM 0 HA ALA A 16 0.096 17.623 9.218 1.00 15.59 H new ATOM 0 HB1 ALA A 16 -0.825 15.976 7.811 1.00 18.12 H new ATOM 0 HB2 ALA A 16 0.347 15.359 8.679 1.00 18.12 H new ATOM 0 HB3 ALA A 16 -1.162 15.088 9.079 1.00 18.12 H new ATOM 124 N GLY A 17 -2.041 18.762 8.902 1.00 15.04 N ATOM 125 CA GLY A 17 -3.326 19.441 8.830 1.00 15.88 C ATOM 126 C GLY A 17 -3.505 20.599 9.790 1.00 16.76 C ATOM 127 O GLY A 17 -4.337 21.478 9.547 1.00 20.17 O ATOM 0 H GLY A 17 -1.404 19.146 8.471 1.00 15.04 H new ATOM 0 HA2 GLY A 17 -3.451 19.768 7.926 1.00 15.88 H new ATOM 0 HA3 GLY A 17 -4.027 18.792 8.996 1.00 15.88 H new ATOM 128 N TYR A 18 -2.741 20.601 10.882 1.00 15.82 N ATOM 129 CA TYR A 18 -2.826 21.665 11.875 1.00 15.00 C ATOM 130 C TYR A 18 -2.303 22.948 11.224 1.00 16.17 C ATOM 131 O TYR A 18 -1.210 22.960 10.666 1.00 13.11 O ATOM 132 CB TYR A 18 -1.982 21.305 13.100 1.00 14.06 C ATOM 133 CG TYR A 18 -2.278 22.157 14.307 1.00 14.79 C ATOM 134 CD1 TYR A 18 -3.347 21.842 15.138 1.00 15.34 C ATOM 135 CD2 TYR A 18 -1.480 23.266 14.635 1.00 14.49 C ATOM 136 CE1 TYR A 18 -3.621 22.597 16.265 1.00 15.08 C ATOM 137 CE2 TYR A 18 -1.753 24.034 15.769 1.00 15.63 C ATOM 138 CZ TYR A 18 -2.831 23.678 16.576 1.00 15.08 C ATOM 139 OH TYR A 18 -3.151 24.372 17.701 1.00 19.47 O ATOM 0 H TYR A 18 -2.164 19.990 11.065 1.00 15.82 H new ATOM 0 HA TYR A 18 -3.742 21.787 12.170 1.00 15.00 H new ATOM 0 HB2 TYR A 18 -2.133 20.374 13.326 1.00 14.06 H new ATOM 0 HB3 TYR A 18 -1.043 21.393 12.874 1.00 14.06 H new ATOM 0 HD1 TYR A 18 -3.886 21.113 14.933 1.00 15.34 H new ATOM 0 HD2 TYR A 18 -0.761 23.491 14.090 1.00 14.49 H new ATOM 0 HE1 TYR A 18 -4.339 22.373 16.812 1.00 15.08 H new ATOM 0 HE2 TYR A 18 -1.225 24.769 15.981 1.00 15.63 H new ATOM 0 HH TYR A 18 -2.474 24.785 17.978 1.00 19.47 H new ATOM 140 N ARG A 19 -3.082 24.026 11.313 1.00 7.48 N ATOM 141 CA ARG A 19 -2.743 25.306 10.700 1.00 9.34 C ATOM 142 C ARG A 19 -2.520 25.122 9.190 1.00 10.53 C ATOM 143 O ARG A 19 -1.736 25.836 8.560 1.00 23.24 O ATOM 144 CB ARG A 19 -1.541 25.973 11.380 1.00 25.93 C ATOM 145 CG ARG A 19 -1.832 26.569 12.752 1.00 30.11 C ATOM 146 CD ARG A 19 -2.745 27.790 12.689 1.00 37.94 C ATOM 147 NE ARG A 19 -3.070 28.327 14.020 1.00 45.10 N ATOM 148 CZ ARG A 19 -3.967 29.288 14.259 1.00 47.54 C ATOM 149 NH1 ARG A 19 -4.663 29.826 13.264 1.00 49.34 N ATOM 150 NH2 ARG A 19 -4.182 29.709 15.502 1.00 48.19 N ATOM 0 H ARG A 19 -3.831 24.033 11.736 1.00 7.48 H new ATOM 0 HA ARG A 19 -3.491 25.910 10.828 1.00 9.34 H new ATOM 0 HB2 ARG A 19 -0.832 25.318 11.470 1.00 25.93 H new ATOM 0 HB3 ARG A 19 -1.206 26.675 10.801 1.00 25.93 H new ATOM 0 HG2 ARG A 19 -2.243 25.892 13.313 1.00 30.11 H new ATOM 0 HG3 ARG A 19 -0.995 26.818 13.175 1.00 30.11 H new ATOM 0 HD2 ARG A 19 -2.317 28.482 12.161 1.00 37.94 H new ATOM 0 HD3 ARG A 19 -3.566 27.551 12.231 1.00 37.94 H new ATOM 0 HE ARG A 19 -2.651 27.997 14.695 1.00 45.10 H new ATOM 0 HH11 ARG A 19 -4.538 29.556 12.457 1.00 49.34 H new ATOM 0 HH12 ARG A 19 -5.238 30.444 13.427 1.00 49.34 H new ATOM 0 HH21 ARG A 19 -3.743 29.363 16.155 1.00 48.19 H new ATOM 0 HH22 ARG A 19 -4.760 30.328 15.652 1.00 48.19 H new ATOM 151 N ASP A 20 -3.228 24.144 8.621 1.00 17.71 N ATOM 152 CA ASP A 20 -3.175 23.831 7.197 1.00 18.58 C ATOM 153 C ASP A 20 -1.817 23.453 6.621 1.00 17.57 C ATOM 154 O ASP A 20 -1.579 23.622 5.419 1.00 21.81 O ATOM 155 CB ASP A 20 -3.791 24.972 6.372 1.00 28.55 C ATOM 156 CG ASP A 20 -5.225 25.280 6.778 1.00 32.36 C ATOM 157 OD1 ASP A 20 -5.957 24.344 7.164 1.00 32.25 O ATOM 158 OD2 ASP A 20 -5.616 26.466 6.720 1.00 37.47 O ATOM 0 H ASP A 20 -3.762 23.636 9.063 1.00 17.71 H new ATOM 0 HA ASP A 20 -3.697 23.017 7.127 1.00 18.58 H new ATOM 0 HB2 ASP A 20 -3.250 25.771 6.477 1.00 28.55 H new ATOM 0 HB3 ASP A 20 -3.768 24.735 5.432 1.00 28.55 H new ATOM 159 N ILE A 21 -0.925 22.936 7.459 1.00 11.93 N ATOM 160 CA ILE A 21 0.391 22.502 6.979 1.00 9.34 C ATOM 161 C ILE A 21 0.247 21.018 6.722 1.00 8.39 C ATOM 162 O ILE A 21 -0.045 20.242 7.629 1.00 12.29 O ATOM 163 CB ILE A 21 1.498 22.729 8.013 1.00 14.52 C ATOM 164 CG1 ILE A 21 1.418 24.159 8.545 1.00 14.97 C ATOM 165 CG2 ILE A 21 2.857 22.512 7.361 1.00 13.58 C ATOM 166 CD1 ILE A 21 1.409 25.189 7.451 1.00 19.18 C ATOM 0 H ILE A 21 -1.056 22.827 8.302 1.00 11.93 H new ATOM 0 HA ILE A 21 0.646 23.009 6.192 1.00 9.34 H new ATOM 0 HB ILE A 21 1.384 22.103 8.745 1.00 14.52 H new ATOM 0 HG12 ILE A 21 0.615 24.256 9.081 1.00 14.97 H new ATOM 0 HG13 ILE A 21 2.172 24.324 9.132 1.00 14.97 H new ATOM 0 HG21 ILE A 21 3.557 22.656 8.017 1.00 13.58 H new ATOM 0 HG22 ILE A 21 2.913 21.605 7.023 1.00 13.58 H new ATOM 0 HG23 ILE A 21 2.968 23.137 6.628 1.00 13.58 H new ATOM 0 HD11 ILE A 21 1.357 26.075 7.841 1.00 19.18 H new ATOM 0 HD12 ILE A 21 2.223 25.113 6.928 1.00 19.18 H new ATOM 0 HD13 ILE A 21 0.641 25.044 6.876 1.00 19.18 H new ATOM 167 N THR A 22 0.436 20.635 5.471 1.00 8.16 N ATOM 168 CA THR A 22 0.288 19.253 5.052 1.00 8.55 C ATOM 169 C THR A 22 1.425 18.329 5.450 1.00 6.84 C ATOM 170 O THR A 22 2.527 18.783 5.760 1.00 7.37 O ATOM 171 CB THR A 22 0.082 19.182 3.527 1.00 11.66 C ATOM 172 OG1 THR A 22 1.269 19.639 2.857 1.00 13.66 O ATOM 173 CG2 THR A 22 -1.112 20.052 3.116 1.00 13.94 C ATOM 0 H THR A 22 0.655 21.173 4.837 1.00 8.16 H new ATOM 0 HA THR A 22 -0.492 18.930 5.530 1.00 8.55 H new ATOM 0 HB THR A 22 -0.096 18.263 3.274 1.00 11.66 H new ATOM 0 HG1 THR A 22 1.155 19.598 2.026 1.00 13.66 H new ATOM 0 HG21 THR A 22 -1.234 20.001 2.155 1.00 13.94 H new ATOM 0 HG22 THR A 22 -1.913 19.733 3.561 1.00 13.94 H new ATOM 0 HG23 THR A 22 -0.945 20.973 3.372 1.00 13.94 H new ATOM 174 N LEU A 23 1.151 17.027 5.399 1.00 7.67 N ATOM 175 CA LEU A 23 2.133 16.018 5.747 1.00 8.15 C ATOM 176 C LEU A 23 3.398 16.098 4.849 1.00 10.45 C ATOM 177 O LEU A 23 4.517 16.145 5.370 1.00 9.61 O ATOM 178 CB LEU A 23 1.486 14.631 5.703 1.00 10.88 C ATOM 179 CG LEU A 23 2.075 13.400 6.416 1.00 12.44 C ATOM 180 CD1 LEU A 23 2.406 12.340 5.419 1.00 13.76 C ATOM 181 CD2 LEU A 23 3.272 13.738 7.275 1.00 10.76 C ATOM 0 H LEU A 23 0.388 16.709 5.161 1.00 7.67 H new ATOM 0 HA LEU A 23 2.438 16.188 6.652 1.00 8.15 H new ATOM 0 HB2 LEU A 23 0.584 14.739 6.043 1.00 10.88 H new ATOM 0 HB3 LEU A 23 1.410 14.394 4.766 1.00 10.88 H new ATOM 0 HG LEU A 23 1.396 13.063 7.022 1.00 12.44 H new ATOM 0 HD11 LEU A 23 2.776 11.569 5.877 1.00 13.76 H new ATOM 0 HD12 LEU A 23 1.601 12.078 4.945 1.00 13.76 H new ATOM 0 HD13 LEU A 23 3.056 12.683 4.786 1.00 13.76 H new ATOM 0 HD21 LEU A 23 3.604 12.932 7.700 1.00 10.76 H new ATOM 0 HD22 LEU A 23 3.970 14.122 6.721 1.00 10.76 H new ATOM 0 HD23 LEU A 23 3.012 14.378 7.956 1.00 10.76 H new ATOM 182 N PRO A 24 3.243 16.157 3.511 1.00 10.35 N ATOM 183 CA PRO A 24 4.453 16.232 2.682 1.00 11.13 C ATOM 184 C PRO A 24 5.285 17.494 2.922 1.00 11.87 C ATOM 185 O PRO A 24 6.514 17.473 2.825 1.00 10.35 O ATOM 186 CB PRO A 24 3.907 16.152 1.259 1.00 12.71 C ATOM 187 CG PRO A 24 2.504 16.642 1.378 1.00 13.82 C ATOM 188 CD PRO A 24 2.038 16.050 2.662 1.00 12.87 C ATOM 0 HA PRO A 24 5.081 15.522 2.890 1.00 11.13 H new ATOM 0 HB2 PRO A 24 4.424 16.702 0.650 1.00 12.71 H new ATOM 0 HB3 PRO A 24 3.938 15.244 0.918 1.00 12.71 H new ATOM 0 HG2 PRO A 24 2.464 17.611 1.396 1.00 13.82 H new ATOM 0 HG3 PRO A 24 1.959 16.350 0.631 1.00 13.82 H new ATOM 0 HD2 PRO A 24 1.288 16.539 3.035 1.00 12.87 H new ATOM 0 HD3 PRO A 24 1.752 15.130 2.554 1.00 12.87 H new ATOM 189 N GLU A 25 4.606 18.587 3.256 1.00 9.35 N ATOM 190 CA GLU A 25 5.278 19.831 3.551 1.00 9.78 C ATOM 191 C GLU A 25 6.108 19.650 4.828 1.00 6.78 C ATOM 192 O GLU A 25 7.264 20.064 4.900 1.00 6.18 O ATOM 193 CB GLU A 25 4.262 20.946 3.710 1.00 12.25 C ATOM 194 CG GLU A 25 4.918 22.297 3.765 1.00 17.43 C ATOM 195 CD GLU A 25 3.937 23.442 3.695 1.00 20.34 C ATOM 196 OE1 GLU A 25 2.761 23.237 3.308 1.00 23.57 O ATOM 197 OE2 GLU A 25 4.368 24.557 4.024 1.00 21.20 O ATOM 0 H GLU A 25 3.749 18.622 3.316 1.00 9.35 H new ATOM 0 HA GLU A 25 5.869 20.074 2.821 1.00 9.78 H new ATOM 0 HB2 GLU A 25 3.636 20.921 2.970 1.00 12.25 H new ATOM 0 HB3 GLU A 25 3.749 20.803 4.521 1.00 12.25 H new ATOM 0 HG2 GLU A 25 5.430 22.368 4.586 1.00 17.43 H new ATOM 0 HG3 GLU A 25 5.548 22.374 3.031 1.00 17.43 H new ATOM 198 N TRP A 26 5.534 18.994 5.824 1.00 9.75 N ATOM 199 CA TRP A 26 6.276 18.738 7.055 1.00 9.90 C ATOM 200 C TRP A 26 7.472 17.816 6.825 1.00 9.22 C ATOM 201 O TRP A 26 8.544 18.048 7.378 1.00 8.95 O ATOM 202 CB TRP A 26 5.385 18.105 8.124 1.00 7.20 C ATOM 203 CG TRP A 26 4.758 19.109 8.999 1.00 8.99 C ATOM 204 CD1 TRP A 26 3.421 19.263 9.251 1.00 8.73 C ATOM 205 CD2 TRP A 26 5.428 20.122 9.754 1.00 8.62 C ATOM 206 NE1 TRP A 26 3.227 20.306 10.114 1.00 10.36 N ATOM 207 CE2 TRP A 26 4.441 20.851 10.445 1.00 10.59 C ATOM 208 CE3 TRP A 26 6.786 20.480 9.916 1.00 8.86 C ATOM 209 CZ2 TRP A 26 4.758 21.926 11.293 1.00 10.20 C ATOM 210 CZ3 TRP A 26 7.099 21.544 10.756 1.00 9.79 C ATOM 211 CH2 TRP A 26 6.088 22.255 11.437 1.00 9.16 C ATOM 0 H TRP A 26 4.729 18.691 5.813 1.00 9.75 H new ATOM 0 HA TRP A 26 6.593 19.603 7.358 1.00 9.90 H new ATOM 0 HB2 TRP A 26 4.694 17.577 7.694 1.00 7.20 H new ATOM 0 HB3 TRP A 26 5.914 17.495 8.662 1.00 7.20 H new ATOM 0 HD1 TRP A 26 2.745 18.737 8.889 1.00 8.73 H new ATOM 0 HE1 TRP A 26 2.464 20.577 10.403 1.00 10.36 H new ATOM 0 HE3 TRP A 26 7.456 20.014 9.470 1.00 8.86 H new ATOM 0 HZ2 TRP A 26 4.094 22.398 11.741 1.00 10.20 H new ATOM 0 HZ3 TRP A 26 7.988 21.791 10.870 1.00 9.79 H new ATOM 0 HH2 TRP A 26 6.325 22.961 11.995 1.00 9.16 H new ATOM 212 N LEU A 27 7.298 16.769 6.026 1.00 3.10 N ATOM 213 CA LEU A 27 8.399 15.847 5.781 1.00 4.54 C ATOM 214 C LEU A 27 9.523 16.588 5.065 1.00 5.18 C ATOM 215 O LEU A 27 10.711 16.385 5.349 1.00 7.80 O ATOM 216 CB LEU A 27 7.906 14.643 4.984 1.00 6.94 C ATOM 217 CG LEU A 27 6.843 13.778 5.677 1.00 8.99 C ATOM 218 CD1 LEU A 27 6.225 12.798 4.694 1.00 10.62 C ATOM 219 CD2 LEU A 27 7.470 13.033 6.841 1.00 10.09 C ATOM 0 H LEU A 27 6.563 16.577 5.622 1.00 3.10 H new ATOM 0 HA LEU A 27 8.748 15.511 6.621 1.00 4.54 H new ATOM 0 HB2 LEU A 27 7.543 14.959 4.142 1.00 6.94 H new ATOM 0 HB3 LEU A 27 8.668 14.082 4.772 1.00 6.94 H new ATOM 0 HG LEU A 27 6.139 14.355 6.011 1.00 8.99 H new ATOM 0 HD11 LEU A 27 5.557 12.261 5.149 1.00 10.62 H new ATOM 0 HD12 LEU A 27 5.807 13.287 3.969 1.00 10.62 H new ATOM 0 HD13 LEU A 27 6.916 12.219 4.336 1.00 10.62 H new ATOM 0 HD21 LEU A 27 6.797 12.488 7.277 1.00 10.09 H new ATOM 0 HD22 LEU A 27 8.184 12.464 6.514 1.00 10.09 H new ATOM 0 HD23 LEU A 27 7.830 13.671 7.477 1.00 10.09 H new ATOM 220 N CYS A 28 9.141 17.476 4.157 1.00 6.43 N ATOM 221 CA CYS A 28 10.119 18.269 3.430 1.00 7.70 C ATOM 222 C CYS A 28 10.865 19.210 4.392 1.00 8.56 C ATOM 223 O CYS A 28 12.093 19.206 4.447 1.00 6.05 O ATOM 224 CB CYS A 28 9.433 19.067 2.320 1.00 5.97 C ATOM 225 SG CYS A 28 10.558 20.114 1.353 1.00 8.17 S ATOM 0 H CYS A 28 8.322 17.634 3.948 1.00 6.43 H new ATOM 0 HA CYS A 28 10.766 17.671 3.024 1.00 7.70 H new ATOM 0 HB2 CYS A 28 8.986 18.449 1.720 1.00 5.97 H new ATOM 0 HB3 CYS A 28 8.746 19.626 2.715 1.00 5.97 H new ATOM 226 N ILE A 29 10.115 19.967 5.187 1.00 8.10 N ATOM 227 CA ILE A 29 10.706 20.906 6.131 1.00 8.46 C ATOM 228 C ILE A 29 11.645 20.201 7.118 1.00 7.02 C ATOM 229 O ILE A 29 12.794 20.599 7.277 1.00 6.78 O ATOM 230 CB ILE A 29 9.606 21.677 6.907 1.00 7.47 C ATOM 231 CG1 ILE A 29 8.834 22.607 5.952 1.00 10.61 C ATOM 232 CG2 ILE A 29 10.224 22.461 8.051 1.00 10.13 C ATOM 233 CD1 ILE A 29 7.498 23.154 6.508 1.00 8.33 C ATOM 0 H ILE A 29 9.255 19.951 5.194 1.00 8.10 H new ATOM 0 HA ILE A 29 11.230 21.539 5.615 1.00 8.46 H new ATOM 0 HB ILE A 29 8.978 21.040 7.282 1.00 7.47 H new ATOM 0 HG12 ILE A 29 9.404 23.357 5.722 1.00 10.61 H new ATOM 0 HG13 ILE A 29 8.653 22.126 5.130 1.00 10.61 H new ATOM 0 HG21 ILE A 29 9.528 22.939 8.529 1.00 10.13 H new ATOM 0 HG22 ILE A 29 10.672 21.850 8.657 1.00 10.13 H new ATOM 0 HG23 ILE A 29 10.868 23.095 7.698 1.00 10.13 H new ATOM 0 HD11 ILE A 29 7.082 23.727 5.845 1.00 8.33 H new ATOM 0 HD12 ILE A 29 6.905 22.414 6.713 1.00 8.33 H new ATOM 0 HD13 ILE A 29 7.668 23.665 7.315 1.00 8.33 H new ATOM 234 N ILE A 30 11.153 19.144 7.759 1.00 5.91 N ATOM 235 CA ILE A 30 11.935 18.400 8.740 1.00 7.88 C ATOM 236 C ILE A 30 13.212 17.802 8.129 1.00 8.69 C ATOM 237 O ILE A 30 14.286 17.847 8.743 1.00 7.66 O ATOM 238 CB ILE A 30 11.071 17.315 9.432 1.00 6.18 C ATOM 239 CG1 ILE A 30 9.920 17.986 10.190 1.00 4.81 C ATOM 240 CG2 ILE A 30 11.913 16.513 10.423 1.00 7.74 C ATOM 241 CD1 ILE A 30 8.855 17.009 10.692 1.00 8.32 C ATOM 0 H ILE A 30 10.358 18.839 7.637 1.00 5.91 H new ATOM 0 HA ILE A 30 12.221 19.031 9.419 1.00 7.88 H new ATOM 0 HB ILE A 30 10.722 16.717 8.752 1.00 6.18 H new ATOM 0 HG12 ILE A 30 10.283 18.472 10.947 1.00 4.81 H new ATOM 0 HG13 ILE A 30 9.499 18.639 9.609 1.00 4.81 H new ATOM 0 HG21 ILE A 30 11.359 15.839 10.847 1.00 7.74 H new ATOM 0 HG22 ILE A 30 12.643 16.081 9.952 1.00 7.74 H new ATOM 0 HG23 ILE A 30 12.272 17.109 11.099 1.00 7.74 H new ATOM 0 HD11 ILE A 30 8.161 17.499 11.160 1.00 8.32 H new ATOM 0 HD12 ILE A 30 8.466 16.539 9.938 1.00 8.32 H new ATOM 0 HD13 ILE A 30 9.262 16.369 11.297 1.00 8.32 H new ATOM 242 N PHE A 31 13.122 17.276 6.910 1.00 8.08 N ATOM 243 CA PHE A 31 14.319 16.719 6.301 1.00 8.75 C ATOM 244 C PHE A 31 15.348 17.819 6.148 1.00 6.54 C ATOM 245 O PHE A 31 16.517 17.633 6.461 1.00 5.86 O ATOM 246 CB PHE A 31 14.033 16.078 4.949 1.00 6.25 C ATOM 247 CG PHE A 31 15.243 15.425 4.349 1.00 9.94 C ATOM 248 CD1 PHE A 31 15.801 14.310 4.958 1.00 9.69 C ATOM 249 CD2 PHE A 31 15.870 15.969 3.222 1.00 11.09 C ATOM 250 CE1 PHE A 31 16.966 13.739 4.473 1.00 11.54 C ATOM 251 CE2 PHE A 31 17.052 15.404 2.713 1.00 12.68 C ATOM 252 CZ PHE A 31 17.597 14.286 3.350 1.00 13.99 C ATOM 0 H PHE A 31 12.406 17.233 6.436 1.00 8.08 H new ATOM 0 HA PHE A 31 14.656 16.018 6.881 1.00 8.75 H new ATOM 0 HB2 PHE A 31 13.331 15.417 5.051 1.00 6.25 H new ATOM 0 HB3 PHE A 31 13.699 16.754 4.339 1.00 6.25 H new ATOM 0 HD1 PHE A 31 15.386 13.940 5.704 1.00 9.69 H new ATOM 0 HD2 PHE A 31 15.500 16.713 2.805 1.00 11.09 H new ATOM 0 HE1 PHE A 31 17.329 12.993 4.893 1.00 11.54 H new ATOM 0 HE2 PHE A 31 17.465 15.769 1.964 1.00 12.68 H new ATOM 0 HZ PHE A 31 18.381 13.904 3.027 1.00 13.99 H new ATOM 253 N HIS A 32 14.895 18.980 5.702 1.00 8.57 N ATOM 254 CA HIS A 32 15.779 20.116 5.514 1.00 11.36 C ATOM 255 C HIS A 32 16.415 20.638 6.800 1.00 11.29 C ATOM 256 O HIS A 32 17.588 20.983 6.817 1.00 11.32 O ATOM 257 CB HIS A 32 15.031 21.277 4.856 1.00 11.39 C ATOM 258 CG HIS A 32 14.988 21.209 3.359 1.00 11.16 C ATOM 259 ND1 HIS A 32 14.116 20.394 2.676 1.00 13.11 N ATOM 260 CD2 HIS A 32 15.673 21.907 2.425 1.00 9.44 C ATOM 261 CE1 HIS A 32 14.260 20.592 1.376 1.00 9.69 C ATOM 262 NE2 HIS A 32 15.193 21.506 1.202 1.00 11.72 N ATOM 0 H HIS A 32 14.073 19.131 5.501 1.00 8.57 H new ATOM 0 HA HIS A 32 16.492 19.783 4.947 1.00 11.36 H new ATOM 0 HB2 HIS A 32 14.122 21.297 5.195 1.00 11.39 H new ATOM 0 HB3 HIS A 32 15.451 22.111 5.120 1.00 11.39 H new ATOM 0 HD1 HIS A 32 13.564 19.842 3.037 1.00 13.11 H new ATOM 0 HD2 HIS A 32 16.340 22.536 2.581 1.00 9.44 H new ATOM 0 HE1 HIS A 32 13.785 20.161 0.702 1.00 9.69 H new ATOM 263 N ILE A 33 15.643 20.721 7.870 1.00 5.09 N ATOM 264 CA ILE A 33 16.198 21.264 9.100 1.00 8.48 C ATOM 265 C ILE A 33 16.851 20.290 10.077 1.00 9.02 C ATOM 266 O ILE A 33 17.641 20.710 10.922 1.00 11.37 O ATOM 267 CB ILE A 33 15.160 22.126 9.847 1.00 10.15 C ATOM 268 CG1 ILE A 33 14.063 21.235 10.447 1.00 10.42 C ATOM 269 CG2 ILE A 33 14.582 23.172 8.895 1.00 12.97 C ATOM 270 CD1 ILE A 33 13.101 21.967 11.353 1.00 9.99 C ATOM 0 H ILE A 33 14.819 20.477 7.909 1.00 5.09 H new ATOM 0 HA ILE A 33 16.938 21.798 8.771 1.00 8.48 H new ATOM 0 HB ILE A 33 15.590 22.592 10.581 1.00 10.15 H new ATOM 0 HG12 ILE A 33 13.563 20.824 9.725 1.00 10.42 H new ATOM 0 HG13 ILE A 33 14.481 20.517 10.948 1.00 10.42 H new ATOM 0 HG21 ILE A 33 13.929 23.713 9.366 1.00 12.97 H new ATOM 0 HG22 ILE A 33 15.296 23.740 8.566 1.00 12.97 H new ATOM 0 HG23 ILE A 33 14.153 22.727 8.147 1.00 12.97 H new ATOM 0 HD11 ILE A 33 12.439 21.345 11.693 1.00 9.99 H new ATOM 0 HD12 ILE A 33 13.589 22.358 12.095 1.00 9.99 H new ATOM 0 HD13 ILE A 33 12.656 22.669 10.853 1.00 9.99 H new ATOM 271 N SER A 34 16.550 18.998 9.972 1.00 9.10 N ATOM 272 CA SER A 34 17.126 18.044 10.918 1.00 8.35 C ATOM 273 C SER A 34 17.566 16.737 10.285 1.00 7.62 C ATOM 274 O SER A 34 18.134 15.876 10.962 1.00 11.13 O ATOM 275 CB SER A 34 16.111 17.735 12.030 1.00 11.19 C ATOM 276 OG SER A 34 14.994 17.004 11.522 1.00 11.61 O ATOM 0 H SER A 34 16.029 18.659 9.378 1.00 9.10 H new ATOM 0 HA SER A 34 17.922 18.471 11.273 1.00 8.35 H new ATOM 0 HB2 SER A 34 16.543 17.224 12.732 1.00 11.19 H new ATOM 0 HB3 SER A 34 15.804 18.563 12.430 1.00 11.19 H new ATOM 0 HG SER A 34 14.820 17.264 10.742 1.00 11.61 H new ATOM 277 N GLY A 35 17.273 16.564 9.002 1.00 9.26 N ATOM 278 CA GLY A 35 17.630 15.327 8.338 1.00 10.30 C ATOM 279 C GLY A 35 16.967 14.115 8.971 1.00 11.07 C ATOM 280 O GLY A 35 17.483 13.012 8.850 1.00 14.45 O ATOM 0 H GLY A 35 16.874 17.143 8.507 1.00 9.26 H new ATOM 0 HA2 GLY A 35 17.376 15.380 7.403 1.00 10.30 H new ATOM 0 HA3 GLY A 35 18.593 15.216 8.364 1.00 10.30 H new ATOM 281 N TYR A 36 15.829 14.326 9.636 1.00 7.62 N ATOM 282 CA TYR A 36 15.054 13.271 10.301 1.00 6.08 C ATOM 283 C TYR A 36 15.729 12.694 11.532 1.00 5.39 C ATOM 284 O TYR A 36 15.403 11.602 11.980 1.00 8.41 O ATOM 285 CB TYR A 36 14.719 12.140 9.334 1.00 6.10 C ATOM 286 CG TYR A 36 13.863 12.544 8.161 1.00 7.61 C ATOM 287 CD1 TYR A 36 12.943 13.587 8.265 1.00 7.69 C ATOM 288 CD2 TYR A 36 13.945 11.853 6.955 1.00 7.05 C ATOM 289 CE1 TYR A 36 12.118 13.930 7.203 1.00 11.28 C ATOM 290 CE2 TYR A 36 13.116 12.187 5.880 1.00 11.11 C ATOM 291 CZ TYR A 36 12.208 13.225 6.015 1.00 9.96 C ATOM 292 OH TYR A 36 11.379 13.533 4.975 1.00 10.95 O ATOM 0 H TYR A 36 15.476 15.106 9.716 1.00 7.62 H new ATOM 0 HA TYR A 36 14.240 13.707 10.599 1.00 6.08 H new ATOM 0 HB2 TYR A 36 15.547 11.762 8.999 1.00 6.10 H new ATOM 0 HB3 TYR A 36 14.264 11.437 9.823 1.00 6.10 H new ATOM 0 HD1 TYR A 36 12.881 14.062 9.062 1.00 7.69 H new ATOM 0 HD2 TYR A 36 14.559 11.161 6.863 1.00 7.05 H new ATOM 0 HE1 TYR A 36 11.509 14.628 7.289 1.00 11.28 H new ATOM 0 HE2 TYR A 36 13.173 11.716 5.080 1.00 11.11 H new ATOM 0 HH TYR A 36 11.160 14.343 5.021 1.00 10.95 H new ATOM 293 N ASP A 37 16.622 13.467 12.120 1.00 8.85 N ATOM 294 CA ASP A 37 17.356 13.054 13.305 1.00 9.22 C ATOM 295 C ASP A 37 16.696 13.712 14.508 1.00 8.68 C ATOM 296 O ASP A 37 16.721 14.929 14.630 1.00 10.22 O ATOM 297 CB ASP A 37 18.799 13.536 13.163 1.00 10.56 C ATOM 298 CG ASP A 37 19.682 13.087 14.290 1.00 16.32 C ATOM 299 OD1 ASP A 37 19.226 12.317 15.163 1.00 16.41 O ATOM 300 OD2 ASP A 37 20.848 13.530 14.304 1.00 20.55 O ATOM 0 H ASP A 37 16.823 14.255 11.842 1.00 8.85 H new ATOM 0 HA ASP A 37 17.351 12.090 13.415 1.00 9.22 H new ATOM 0 HB2 ASP A 37 19.162 13.210 12.325 1.00 10.56 H new ATOM 0 HB3 ASP A 37 18.808 14.505 13.118 1.00 10.56 H new ATOM 301 N THR A 38 16.117 12.908 15.395 1.00 7.31 N ATOM 302 CA THR A 38 15.449 13.424 16.592 1.00 9.76 C ATOM 303 C THR A 38 16.446 14.096 17.516 1.00 11.02 C ATOM 304 O THR A 38 16.071 14.896 18.372 1.00 14.47 O ATOM 305 CB THR A 38 14.748 12.312 17.413 1.00 11.41 C ATOM 306 OG1 THR A 38 15.715 11.328 17.801 1.00 15.78 O ATOM 307 CG2 THR A 38 13.626 11.663 16.622 1.00 12.22 C ATOM 0 H THR A 38 16.099 12.051 15.323 1.00 7.31 H new ATOM 0 HA THR A 38 14.785 14.053 16.269 1.00 9.76 H new ATOM 0 HB THR A 38 14.355 12.714 18.203 1.00 11.41 H new ATOM 0 HG1 THR A 38 15.711 11.246 18.637 1.00 15.78 H new ATOM 0 HG21 THR A 38 13.207 10.973 17.160 1.00 12.22 H new ATOM 0 HG22 THR A 38 12.966 12.334 16.386 1.00 12.22 H new ATOM 0 HG23 THR A 38 13.987 11.267 15.813 1.00 12.22 H new ATOM 308 N GLN A 39 17.721 13.780 17.339 1.00 10.39 N ATOM 309 CA GLN A 39 18.751 14.351 18.190 1.00 11.49 C ATOM 310 C GLN A 39 19.510 15.522 17.597 1.00 9.68 C ATOM 311 O GLN A 39 20.546 15.886 18.121 1.00 11.76 O ATOM 312 CB GLN A 39 19.714 13.256 18.634 1.00 9.56 C ATOM 313 CG GLN A 39 19.089 12.352 19.667 1.00 15.06 C ATOM 314 CD GLN A 39 19.847 11.070 19.863 1.00 18.06 C ATOM 315 OE1 GLN A 39 19.321 9.983 19.620 1.00 24.49 O ATOM 316 NE2 GLN A 39 21.083 11.180 20.299 1.00 18.67 N ATOM 0 H GLN A 39 18.009 13.240 16.735 1.00 10.39 H new ATOM 0 HA GLN A 39 18.281 14.727 18.951 1.00 11.49 H new ATOM 0 HB2 GLN A 39 19.985 12.731 17.865 1.00 9.56 H new ATOM 0 HB3 GLN A 39 20.517 13.659 18.999 1.00 9.56 H new ATOM 0 HG2 GLN A 39 19.037 12.824 20.513 1.00 15.06 H new ATOM 0 HG3 GLN A 39 18.179 12.146 19.401 1.00 15.06 H new ATOM 0 HE21 GLN A 39 21.415 11.957 20.458 1.00 18.67 H new ATOM 0 HE22 GLN A 39 21.559 10.475 20.425 1.00 18.67 H new ATOM 317 N ALA A 40 18.981 16.149 16.546 1.00 5.36 N ATOM 318 CA ALA A 40 19.686 17.281 15.949 1.00 6.76 C ATOM 319 C ALA A 40 19.742 18.512 16.854 1.00 7.92 C ATOM 320 O ALA A 40 18.753 18.884 17.483 1.00 11.48 O ATOM 321 CB ALA A 40 19.070 17.658 14.595 1.00 7.65 C ATOM 0 H ALA A 40 18.235 15.941 16.172 1.00 5.36 H new ATOM 0 HA ALA A 40 20.600 16.983 15.821 1.00 6.76 H new ATOM 0 HB1 ALA A 40 19.553 18.410 14.218 1.00 7.65 H new ATOM 0 HB2 ALA A 40 19.128 16.901 13.991 1.00 7.65 H new ATOM 0 HB3 ALA A 40 18.139 17.901 14.719 1.00 7.65 H new ATOM 322 N ILE A 41 20.910 19.136 16.926 1.00 12.07 N ATOM 323 CA ILE A 41 21.091 20.358 17.702 1.00 14.36 C ATOM 324 C ILE A 41 21.944 21.289 16.840 1.00 16.53 C ATOM 325 O ILE A 41 23.011 20.902 16.363 1.00 15.80 O ATOM 326 CB ILE A 41 21.853 20.138 19.038 1.00 12.34 C ATOM 327 CG1 ILE A 41 21.154 19.074 19.900 1.00 13.53 C ATOM 328 CG2 ILE A 41 21.947 21.477 19.784 1.00 14.89 C ATOM 329 CD1 ILE A 41 21.883 18.775 21.196 1.00 10.75 C ATOM 0 H ILE A 41 21.621 18.864 16.527 1.00 12.07 H new ATOM 0 HA ILE A 41 20.215 20.709 17.926 1.00 14.36 H new ATOM 0 HB ILE A 41 22.747 19.813 18.849 1.00 12.34 H new ATOM 0 HG12 ILE A 41 20.254 19.373 20.104 1.00 13.53 H new ATOM 0 HG13 ILE A 41 21.071 18.255 19.387 1.00 13.53 H new ATOM 0 HG21 ILE A 41 22.422 21.349 20.620 1.00 14.89 H new ATOM 0 HG22 ILE A 41 22.425 22.120 19.237 1.00 14.89 H new ATOM 0 HG23 ILE A 41 21.054 21.809 19.967 1.00 14.89 H new ATOM 0 HD11 ILE A 41 21.396 18.100 21.693 1.00 10.75 H new ATOM 0 HD12 ILE A 41 22.775 18.449 20.998 1.00 10.75 H new ATOM 0 HD13 ILE A 41 21.945 19.585 21.727 1.00 10.75 H new ATOM 330 N VAL A 42 21.441 22.490 16.603 1.00 11.48 N ATOM 331 CA VAL A 42 22.147 23.468 15.804 1.00 13.90 C ATOM 332 C VAL A 42 22.336 24.690 16.663 1.00 14.91 C ATOM 333 O VAL A 42 21.388 25.190 17.268 1.00 14.64 O ATOM 334 CB VAL A 42 21.340 23.846 14.529 1.00 17.74 C ATOM 335 CG1 VAL A 42 22.007 25.010 13.803 1.00 17.82 C ATOM 336 CG2 VAL A 42 21.236 22.638 13.604 1.00 17.17 C ATOM 0 H VAL A 42 20.681 22.759 16.902 1.00 11.48 H new ATOM 0 HA VAL A 42 22.997 23.103 15.512 1.00 13.90 H new ATOM 0 HB VAL A 42 20.448 24.119 14.793 1.00 17.74 H new ATOM 0 HG11 VAL A 42 21.494 25.235 13.011 1.00 17.82 H new ATOM 0 HG12 VAL A 42 22.045 25.780 14.392 1.00 17.82 H new ATOM 0 HG13 VAL A 42 22.907 24.757 13.544 1.00 17.82 H new ATOM 0 HG21 VAL A 42 20.732 22.880 12.811 1.00 17.17 H new ATOM 0 HG22 VAL A 42 22.126 22.350 13.346 1.00 17.17 H new ATOM 0 HG23 VAL A 42 20.784 21.915 14.066 1.00 17.17 H new ATOM 337 N LYS A 43 23.581 25.136 16.751 1.00 21.24 N ATOM 338 CA LYS A 43 23.932 26.305 17.541 1.00 27.13 C ATOM 339 C LYS A 43 23.837 27.524 16.654 1.00 30.58 C ATOM 340 O LYS A 43 24.342 27.528 15.528 1.00 37.20 O ATOM 341 CB LYS A 43 25.347 26.167 18.095 1.00 35.29 C ATOM 342 CG LYS A 43 25.698 27.195 19.141 1.00 37.43 C ATOM 343 CD LYS A 43 26.771 26.650 20.059 1.00 39.75 C ATOM 344 CE LYS A 43 27.093 27.633 21.170 1.00 43.57 C ATOM 345 NZ LYS A 43 28.126 27.091 22.104 1.00 47.30 N ATOM 0 H LYS A 43 24.248 24.768 16.353 1.00 21.24 H new ATOM 0 HA LYS A 43 23.323 26.391 18.291 1.00 27.13 H new ATOM 0 HB2 LYS A 43 25.450 25.282 18.477 1.00 35.29 H new ATOM 0 HB3 LYS A 43 25.979 26.235 17.363 1.00 35.29 H new ATOM 0 HG2 LYS A 43 26.009 28.009 18.715 1.00 37.43 H new ATOM 0 HG3 LYS A 43 24.909 27.428 19.655 1.00 37.43 H new ATOM 0 HD2 LYS A 43 26.476 25.809 20.443 1.00 39.75 H new ATOM 0 HD3 LYS A 43 27.573 26.462 19.547 1.00 39.75 H new ATOM 0 HE2 LYS A 43 27.409 28.465 20.785 1.00 43.57 H new ATOM 0 HE3 LYS A 43 26.285 27.839 21.665 1.00 43.57 H new ATOM 0 HZ1 LYS A 43 28.292 27.689 22.742 1.00 47.30 H new ATOM 0 HZ2 LYS A 43 27.827 26.339 22.474 1.00 47.30 H new ATOM 0 HZ3 LYS A 43 28.875 26.922 21.653 1.00 47.30 H new ATOM 346 N ASN A 44 23.115 28.521 17.136 1.00 34.09 N ATOM 347 CA ASN A 44 22.929 29.762 16.403 1.00 39.22 C ATOM 348 C ASN A 44 23.622 30.870 17.201 1.00 40.48 C ATOM 349 O ASN A 44 24.279 30.598 18.209 1.00 62.30 O ATOM 350 CB ASN A 44 21.433 30.058 16.222 1.00 65.37 C ATOM 351 CG ASN A 44 20.612 28.795 15.969 1.00 70.50 C ATOM 352 OD1 ASN A 44 19.552 28.611 16.567 1.00 72.02 O ATOM 353 ND2 ASN A 44 21.093 27.926 15.091 1.00 73.30 N ATOM 0 H ASN A 44 22.718 28.498 17.898 1.00 34.09 H new ATOM 0 HA ASN A 44 23.314 29.701 15.515 1.00 39.22 H new ATOM 0 HB2 ASN A 44 21.097 30.505 17.014 1.00 65.37 H new ATOM 0 HB3 ASN A 44 21.315 30.671 15.479 1.00 65.37 H new ATOM 0 HD21 ASN A 44 20.661 27.202 14.922 1.00 73.30 H new ATOM 0 HD22 ASN A 44 21.837 28.086 14.691 1.00 73.30 H new ATOM 354 N SER A 45 23.449 32.118 16.774 1.00 67.37 N ATOM 355 CA SER A 45 24.097 33.243 17.441 1.00 68.57 C ATOM 356 C SER A 45 23.872 33.323 18.952 1.00 68.70 C ATOM 357 O SER A 45 24.808 33.175 19.741 1.00 54.46 O ATOM 358 CB SER A 45 23.694 34.564 16.768 1.00 51.38 C ATOM 359 OG SER A 45 22.288 34.673 16.614 1.00 51.87 O ATOM 0 H SER A 45 22.961 32.334 16.100 1.00 67.37 H new ATOM 0 HA SER A 45 25.049 33.085 17.338 1.00 68.57 H new ATOM 0 HB2 SER A 45 24.019 35.309 17.298 1.00 51.38 H new ATOM 0 HB3 SER A 45 24.120 34.627 15.899 1.00 51.38 H new ATOM 0 HG SER A 45 22.102 35.405 16.246 1.00 51.87 H new ATOM 360 N ASP A 46 22.620 33.520 19.348 1.00 56.52 N ATOM 361 CA ASP A 46 22.261 33.647 20.756 1.00 54.03 C ATOM 362 C ASP A 46 21.249 32.593 21.215 1.00 50.50 C ATOM 363 O ASP A 46 20.280 32.920 21.905 1.00 57.59 O ATOM 364 CB ASP A 46 21.723 35.067 21.029 1.00 63.22 C ATOM 365 CG ASP A 46 20.595 35.484 20.073 1.00 64.62 C ATOM 366 OD1 ASP A 46 20.469 34.932 18.960 1.00 65.30 O ATOM 367 OD2 ASP A 46 19.824 36.392 20.442 1.00 68.27 O ATOM 0 H ASP A 46 21.954 33.584 18.808 1.00 56.52 H new ATOM 0 HA ASP A 46 23.068 33.494 21.272 1.00 54.03 H new ATOM 0 HB2 ASP A 46 21.398 35.113 21.942 1.00 63.22 H new ATOM 0 HB3 ASP A 46 22.452 35.702 20.955 1.00 63.22 H new ATOM 368 N HIS A 47 21.474 31.331 20.843 1.00 30.39 N ATOM 369 CA HIS A 47 20.572 30.236 21.216 1.00 23.14 C ATOM 370 C HIS A 47 20.865 28.963 20.437 1.00 18.63 C ATOM 371 O HIS A 47 21.656 28.961 19.493 1.00 18.11 O ATOM 372 CB HIS A 47 19.117 30.632 20.960 1.00 24.78 C ATOM 373 CG HIS A 47 18.774 30.777 19.503 1.00 27.15 C ATOM 374 ND1 HIS A 47 19.033 31.921 18.787 1.00 30.63 N ATOM 375 CD2 HIS A 47 18.184 29.915 18.641 1.00 29.35 C ATOM 376 CE1 HIS A 47 18.620 31.761 17.537 1.00 30.41 C ATOM 377 NE2 HIS A 47 18.102 30.553 17.427 1.00 30.61 N ATOM 0 H HIS A 47 22.149 31.086 20.370 1.00 30.39 H new ATOM 0 HA HIS A 47 20.717 30.066 22.160 1.00 23.14 H new ATOM 0 HB2 HIS A 47 18.535 29.965 21.356 1.00 24.78 H new ATOM 0 HB3 HIS A 47 18.935 31.471 21.411 1.00 24.78 H new ATOM 0 HD2 HIS A 47 17.890 29.054 18.834 1.00 29.35 H new ATOM 0 HE1 HIS A 47 18.684 32.391 16.856 1.00 30.41 H new ATOM 0 HE2 HIS A 47 17.766 30.218 16.710 1.00 30.61 H new ATOM 378 N LYS A 48 20.217 27.879 20.846 1.00 14.76 N ATOM 379 CA LYS A 48 20.346 26.591 20.176 1.00 12.47 C ATOM 380 C LYS A 48 18.952 26.097 19.822 1.00 11.87 C ATOM 381 O LYS A 48 17.967 26.534 20.422 1.00 12.09 O ATOM 382 CB LYS A 48 21.055 25.580 21.068 1.00 12.76 C ATOM 383 CG LYS A 48 22.491 25.960 21.280 1.00 17.96 C ATOM 384 CD LYS A 48 23.410 24.772 21.276 1.00 23.63 C ATOM 385 CE LYS A 48 23.763 24.376 22.677 1.00 29.99 C ATOM 386 NZ LYS A 48 23.904 25.558 23.606 1.00 33.50 N ATOM 0 H LYS A 48 19.687 27.870 21.523 1.00 14.76 H new ATOM 0 HA LYS A 48 20.880 26.695 19.373 1.00 12.47 H new ATOM 0 HB2 LYS A 48 20.602 25.526 21.924 1.00 12.76 H new ATOM 0 HB3 LYS A 48 21.007 24.699 20.665 1.00 12.76 H new ATOM 0 HG2 LYS A 48 22.764 26.578 20.584 1.00 17.96 H new ATOM 0 HG3 LYS A 48 22.577 26.428 22.125 1.00 17.96 H new ATOM 0 HD2 LYS A 48 22.984 24.028 20.822 1.00 23.63 H new ATOM 0 HD3 LYS A 48 24.217 24.982 20.781 1.00 23.63 H new ATOM 0 HE2 LYS A 48 23.080 23.780 23.021 1.00 29.99 H new ATOM 0 HE3 LYS A 48 24.595 23.878 22.667 1.00 29.99 H new ATOM 0 HZ1 LYS A 48 24.356 25.313 24.332 1.00 33.50 H new ATOM 0 HZ2 LYS A 48 24.342 26.212 23.191 1.00 33.50 H new ATOM 0 HZ3 LYS A 48 23.096 25.847 23.844 1.00 33.50 H new ATOM 387 N GLU A 49 18.882 25.258 18.792 1.00 14.01 N ATOM 388 CA GLU A 49 17.641 24.674 18.309 1.00 12.46 C ATOM 389 C GLU A 49 17.753 23.200 18.500 1.00 11.88 C ATOM 390 O GLU A 49 18.770 22.593 18.147 1.00 13.03 O ATOM 391 CB GLU A 49 17.431 25.037 16.863 1.00 15.06 C ATOM 392 CG GLU A 49 17.215 26.518 16.763 1.00 23.68 C ATOM 393 CD GLU A 49 17.152 26.975 15.361 1.00 30.34 C ATOM 394 OE1 GLU A 49 18.181 26.838 14.668 1.00 35.40 O ATOM 395 OE2 GLU A 49 16.078 27.453 14.950 1.00 36.43 O ATOM 0 H GLU A 49 19.573 25.008 18.346 1.00 14.01 H new ATOM 0 HA GLU A 49 16.873 25.011 18.796 1.00 12.46 H new ATOM 0 HB2 GLU A 49 18.201 24.774 16.335 1.00 15.06 H new ATOM 0 HB3 GLU A 49 16.665 24.561 16.505 1.00 15.06 H new ATOM 0 HG2 GLU A 49 16.391 26.755 17.217 1.00 23.68 H new ATOM 0 HG3 GLU A 49 17.934 26.980 17.221 1.00 23.68 H new ATOM 396 N TYR A 50 16.688 22.620 19.037 1.00 8.16 N ATOM 397 CA TYR A 50 16.698 21.220 19.384 1.00 7.51 C ATOM 398 C TYR A 50 15.719 20.301 18.717 1.00 6.58 C ATOM 399 O TYR A 50 14.555 20.639 18.509 1.00 9.57 O ATOM 400 CB TYR A 50 16.465 21.093 20.892 1.00 7.33 C ATOM 401 CG TYR A 50 17.524 21.730 21.748 1.00 8.70 C ATOM 402 CD1 TYR A 50 17.478 23.093 22.072 1.00 6.64 C ATOM 403 CD2 TYR A 50 18.582 20.965 22.234 1.00 8.93 C ATOM 404 CE1 TYR A 50 18.466 23.673 22.847 1.00 5.41 C ATOM 405 CE2 TYR A 50 19.569 21.531 23.011 1.00 9.44 C ATOM 406 CZ TYR A 50 19.508 22.875 23.315 1.00 8.55 C ATOM 407 OH TYR A 50 20.502 23.384 24.089 1.00 10.57 O ATOM 0 H TYR A 50 15.950 23.027 19.207 1.00 8.16 H new ATOM 0 HA TYR A 50 17.565 20.927 19.064 1.00 7.51 H new ATOM 0 HB2 TYR A 50 15.608 21.492 21.109 1.00 7.33 H new ATOM 0 HB3 TYR A 50 16.406 20.152 21.119 1.00 7.33 H new ATOM 0 HD1 TYR A 50 16.773 23.615 21.762 1.00 6.64 H new ATOM 0 HD2 TYR A 50 18.623 20.058 22.031 1.00 8.93 H new ATOM 0 HE1 TYR A 50 18.435 24.580 23.052 1.00 5.41 H new ATOM 0 HE2 TYR A 50 20.271 21.011 23.328 1.00 9.44 H new ATOM 0 HH TYR A 50 21.046 22.774 24.284 1.00 10.57 H new ATOM 408 N GLY A 51 16.209 19.098 18.471 1.00 4.97 N ATOM 409 CA GLY A 51 15.413 18.023 17.931 1.00 4.70 C ATOM 410 C GLY A 51 14.947 18.085 16.506 1.00 6.17 C ATOM 411 O GLY A 51 15.313 18.952 15.712 1.00 9.31 O ATOM 0 H GLY A 51 17.029 18.883 18.617 1.00 4.97 H new ATOM 0 HA2 GLY A 51 15.924 17.205 18.033 1.00 4.70 H new ATOM 0 HA3 GLY A 51 14.625 17.937 18.490 1.00 4.70 H new ATOM 412 N LEU A 52 14.063 17.150 16.220 1.00 7.02 N ATOM 413 CA LEU A 52 13.497 16.996 14.908 1.00 9.03 C ATOM 414 C LEU A 52 12.920 18.312 14.372 1.00 7.65 C ATOM 415 O LEU A 52 13.126 18.685 13.210 1.00 7.56 O ATOM 416 CB LEU A 52 12.426 15.901 14.987 1.00 9.83 C ATOM 417 CG LEU A 52 12.071 15.204 13.683 1.00 12.85 C ATOM 418 CD1 LEU A 52 13.259 14.370 13.265 1.00 9.10 C ATOM 419 CD2 LEU A 52 10.798 14.373 13.831 1.00 11.58 C ATOM 0 H LEU A 52 13.773 16.580 16.795 1.00 7.02 H new ATOM 0 HA LEU A 52 14.191 16.740 14.281 1.00 9.03 H new ATOM 0 HB2 LEU A 52 12.725 15.229 15.619 1.00 9.83 H new ATOM 0 HB3 LEU A 52 11.617 16.293 15.352 1.00 9.83 H new ATOM 0 HG LEU A 52 11.880 15.856 12.990 1.00 12.85 H new ATOM 0 HD11 LEU A 52 13.058 13.914 12.433 1.00 9.10 H new ATOM 0 HD12 LEU A 52 14.030 14.945 13.139 1.00 9.10 H new ATOM 0 HD13 LEU A 52 13.453 13.715 13.954 1.00 9.10 H new ATOM 0 HD21 LEU A 52 10.594 13.940 12.987 1.00 11.58 H new ATOM 0 HD22 LEU A 52 10.929 13.699 14.516 1.00 11.58 H new ATOM 0 HD23 LEU A 52 10.061 14.951 14.083 1.00 11.58 H new ATOM 420 N PHE A 53 12.273 19.062 15.254 1.00 6.93 N ATOM 421 CA PHE A 53 11.638 20.318 14.875 1.00 5.93 C ATOM 422 C PHE A 53 12.461 21.569 15.099 1.00 5.74 C ATOM 423 O PHE A 53 11.975 22.670 14.902 1.00 8.41 O ATOM 424 CB PHE A 53 10.299 20.433 15.581 1.00 9.06 C ATOM 425 CG PHE A 53 9.318 19.402 15.144 1.00 6.80 C ATOM 426 CD1 PHE A 53 8.635 19.556 13.936 1.00 7.61 C ATOM 427 CD2 PHE A 53 9.078 18.287 15.921 1.00 6.60 C ATOM 428 CE1 PHE A 53 7.713 18.612 13.509 1.00 9.38 C ATOM 429 CE2 PHE A 53 8.149 17.323 15.507 1.00 9.79 C ATOM 430 CZ PHE A 53 7.464 17.497 14.288 1.00 11.21 C ATOM 0 H PHE A 53 12.189 18.859 16.086 1.00 6.93 H new ATOM 0 HA PHE A 53 11.531 20.274 13.912 1.00 5.93 H new ATOM 0 HB2 PHE A 53 10.436 20.356 16.538 1.00 9.06 H new ATOM 0 HB3 PHE A 53 9.928 21.314 15.418 1.00 9.06 H new ATOM 0 HD1 PHE A 53 8.801 20.304 13.409 1.00 7.61 H new ATOM 0 HD2 PHE A 53 9.535 18.175 16.723 1.00 6.60 H new ATOM 0 HE1 PHE A 53 7.264 18.728 12.703 1.00 9.38 H new ATOM 0 HE2 PHE A 53 7.986 16.574 16.033 1.00 9.79 H new ATOM 0 HZ PHE A 53 6.845 16.862 14.008 1.00 11.21 H new ATOM 431 N GLN A 54 13.689 21.396 15.567 1.00 5.84 N ATOM 432 CA GLN A 54 14.571 22.523 15.782 1.00 6.60 C ATOM 433 C GLN A 54 13.905 23.668 16.559 1.00 7.11 C ATOM 434 O GLN A 54 13.858 24.821 16.128 1.00 8.44 O ATOM 435 CB GLN A 54 15.133 22.961 14.428 1.00 8.24 C ATOM 436 CG GLN A 54 16.062 21.903 13.839 1.00 7.95 C ATOM 437 CD GLN A 54 17.365 21.817 14.610 1.00 8.42 C ATOM 438 OE1 GLN A 54 18.263 22.602 14.380 1.00 11.18 O ATOM 439 NE2 GLN A 54 17.450 20.890 15.557 1.00 8.38 N ATOM 0 H GLN A 54 14.028 20.631 15.766 1.00 5.84 H new ATOM 0 HA GLN A 54 15.304 22.248 16.354 1.00 6.60 H new ATOM 0 HB2 GLN A 54 14.402 23.130 13.813 1.00 8.24 H new ATOM 0 HB3 GLN A 54 15.616 23.796 14.532 1.00 8.24 H new ATOM 0 HG2 GLN A 54 15.620 21.040 13.851 1.00 7.95 H new ATOM 0 HG3 GLN A 54 16.247 22.114 12.911 1.00 7.95 H new ATOM 0 HE21 GLN A 54 16.793 20.351 15.691 1.00 8.38 H new ATOM 0 HE22 GLN A 54 18.162 20.829 16.036 1.00 8.38 H new ATOM 440 N ILE A 55 13.387 23.307 17.726 1.00 8.05 N ATOM 441 CA ILE A 55 12.730 24.226 18.645 1.00 7.32 C ATOM 442 C ILE A 55 13.815 24.945 19.455 1.00 8.13 C ATOM 443 O ILE A 55 14.693 24.293 20.018 1.00 8.83 O ATOM 444 CB ILE A 55 11.802 23.418 19.559 1.00 8.30 C ATOM 445 CG1 ILE A 55 10.703 22.776 18.683 1.00 9.27 C ATOM 446 CG2 ILE A 55 11.304 24.301 20.706 1.00 8.77 C ATOM 447 CD1 ILE A 55 9.799 21.816 19.380 1.00 9.76 C ATOM 0 H ILE A 55 13.409 22.497 18.013 1.00 8.05 H new ATOM 0 HA ILE A 55 12.200 24.886 18.172 1.00 7.32 H new ATOM 0 HB ILE A 55 12.261 22.686 19.999 1.00 8.30 H new ATOM 0 HG12 ILE A 55 10.162 23.485 18.301 1.00 9.27 H new ATOM 0 HG13 ILE A 55 11.130 22.315 17.944 1.00 9.27 H new ATOM 0 HG21 ILE A 55 10.717 23.785 21.281 1.00 8.77 H new ATOM 0 HG22 ILE A 55 12.061 24.621 21.221 1.00 8.77 H new ATOM 0 HG23 ILE A 55 10.817 25.058 20.344 1.00 8.77 H new ATOM 0 HD11 ILE A 55 9.148 21.469 18.750 1.00 9.76 H new ATOM 0 HD12 ILE A 55 10.322 21.083 19.741 1.00 9.76 H new ATOM 0 HD13 ILE A 55 9.339 22.271 20.103 1.00 9.76 H new ATOM 448 N ASN A 56 13.801 26.277 19.456 1.00 4.26 N ATOM 449 CA ASN A 56 14.835 27.025 20.161 1.00 6.77 C ATOM 450 C ASN A 56 14.651 27.190 21.660 1.00 6.95 C ATOM 451 O ASN A 56 13.535 27.095 22.182 1.00 11.52 O ATOM 452 CB ASN A 56 15.149 28.361 19.454 1.00 9.33 C ATOM 453 CG ASN A 56 14.132 29.432 19.725 1.00 13.00 C ATOM 454 OD1 ASN A 56 13.831 29.757 20.871 1.00 15.22 O ATOM 455 ND2 ASN A 56 13.618 30.017 18.671 1.00 14.95 N ATOM 0 H ASN A 56 13.209 26.759 19.060 1.00 4.26 H new ATOM 0 HA ASN A 56 15.615 26.451 20.105 1.00 6.77 H new ATOM 0 HB2 ASN A 56 16.022 28.673 19.740 1.00 9.33 H new ATOM 0 HB3 ASN A 56 15.201 28.209 18.497 1.00 9.33 H new ATOM 0 HD21 ASN A 56 13.048 30.653 18.768 1.00 14.95 H new ATOM 0 HD22 ASN A 56 13.851 29.764 17.883 1.00 14.95 H new ATOM 456 N ASP A 57 15.763 27.389 22.356 1.00 9.47 N ATOM 457 CA ASP A 57 15.746 27.563 23.807 1.00 11.33 C ATOM 458 C ASP A 57 15.743 29.011 24.258 1.00 12.31 C ATOM 459 O ASP A 57 15.994 29.318 25.426 1.00 16.41 O ATOM 460 CB ASP A 57 16.911 26.817 24.459 1.00 11.00 C ATOM 461 CG ASP A 57 18.254 27.333 24.025 1.00 12.89 C ATOM 462 OD1 ASP A 57 18.355 27.976 22.969 1.00 12.82 O ATOM 463 OD2 ASP A 57 19.230 27.077 24.749 1.00 15.44 O ATOM 0 H ASP A 57 16.547 27.427 22.005 1.00 9.47 H new ATOM 0 HA ASP A 57 14.903 27.183 24.101 1.00 11.33 H new ATOM 0 HB2 ASP A 57 16.837 26.892 25.423 1.00 11.00 H new ATOM 0 HB3 ASP A 57 16.847 25.874 24.242 1.00 11.00 H new ATOM 464 N LYS A 58 15.495 29.898 23.310 1.00 10.64 N ATOM 465 CA LYS A 58 15.427 31.318 23.566 1.00 11.26 C ATOM 466 C LYS A 58 13.981 31.614 23.983 1.00 11.07 C ATOM 467 O LYS A 58 13.712 32.277 24.992 1.00 13.90 O ATOM 468 CB LYS A 58 15.762 32.060 22.265 1.00 19.46 C ATOM 469 CG LYS A 58 15.879 33.565 22.386 1.00 25.45 C ATOM 470 CD LYS A 58 15.387 34.234 21.122 1.00 31.16 C ATOM 471 CE LYS A 58 15.578 35.736 21.170 1.00 36.55 C ATOM 472 NZ LYS A 58 17.000 36.123 20.910 1.00 41.92 N ATOM 0 H LYS A 58 15.360 29.686 22.488 1.00 10.64 H new ATOM 0 HA LYS A 58 16.048 31.599 24.256 1.00 11.26 H new ATOM 0 HB2 LYS A 58 16.599 31.713 21.919 1.00 19.46 H new ATOM 0 HB3 LYS A 58 15.077 31.856 21.609 1.00 19.46 H new ATOM 0 HG2 LYS A 58 15.362 33.876 23.146 1.00 25.45 H new ATOM 0 HG3 LYS A 58 16.802 33.811 22.551 1.00 25.45 H new ATOM 0 HD2 LYS A 58 15.862 33.872 20.358 1.00 31.16 H new ATOM 0 HD3 LYS A 58 14.447 34.031 20.993 1.00 31.16 H new ATOM 0 HE2 LYS A 58 15.003 36.157 20.512 1.00 36.55 H new ATOM 0 HE3 LYS A 58 15.306 36.069 22.039 1.00 36.55 H new ATOM 0 HZ1 LYS A 58 17.078 37.009 20.945 1.00 41.92 H new ATOM 0 HZ2 LYS A 58 17.526 35.755 21.526 1.00 41.92 H new ATOM 0 HZ3 LYS A 58 17.243 35.836 20.103 1.00 41.92 H new ATOM 473 N ASP A 59 13.045 31.100 23.199 1.00 13.51 N ATOM 474 CA ASP A 59 11.642 31.357 23.458 1.00 15.06 C ATOM 475 C ASP A 59 10.801 30.147 23.774 1.00 13.41 C ATOM 476 O ASP A 59 9.798 30.266 24.466 1.00 16.56 O ATOM 477 CB ASP A 59 10.973 31.995 22.237 1.00 19.47 C ATOM 478 CG ASP A 59 11.634 33.251 21.794 1.00 21.68 C ATOM 479 OD1 ASP A 59 11.753 34.198 22.597 1.00 22.39 O ATOM 480 OD2 ASP A 59 12.000 33.292 20.606 1.00 26.88 O ATOM 0 H ASP A 59 13.202 30.602 22.515 1.00 13.51 H new ATOM 0 HA ASP A 59 11.670 31.931 24.239 1.00 15.06 H new ATOM 0 HB2 ASP A 59 10.977 31.359 21.505 1.00 19.47 H new ATOM 0 HB3 ASP A 59 10.044 32.182 22.445 1.00 19.47 H new ATOM 481 N PHE A 60 11.183 28.989 23.258 1.00 9.87 N ATOM 482 CA PHE A 60 10.334 27.821 23.410 1.00 7.61 C ATOM 483 C PHE A 60 10.611 26.737 24.434 1.00 8.19 C ATOM 484 O PHE A 60 9.676 26.269 25.092 1.00 13.81 O ATOM 485 CB PHE A 60 10.038 27.259 22.017 1.00 12.10 C ATOM 486 CG PHE A 60 9.390 28.275 21.110 1.00 12.52 C ATOM 487 CD1 PHE A 60 8.075 28.679 21.324 1.00 14.61 C ATOM 488 CD2 PHE A 60 10.125 28.910 20.122 1.00 13.70 C ATOM 489 CE1 PHE A 60 7.506 29.715 20.571 1.00 14.28 C ATOM 490 CE2 PHE A 60 9.566 29.940 19.371 1.00 15.69 C ATOM 491 CZ PHE A 60 8.254 30.342 19.602 1.00 14.77 C ATOM 0 H PHE A 60 11.915 28.859 22.825 1.00 9.87 H new ATOM 0 HA PHE A 60 9.563 28.193 23.866 1.00 7.61 H new ATOM 0 HB2 PHE A 60 10.864 26.950 21.614 1.00 12.10 H new ATOM 0 HB3 PHE A 60 9.457 26.487 22.100 1.00 12.10 H new ATOM 0 HD1 PHE A 60 7.566 28.255 21.977 1.00 14.61 H new ATOM 0 HD2 PHE A 60 11.001 28.645 19.959 1.00 13.70 H new ATOM 0 HE1 PHE A 60 6.627 29.977 20.726 1.00 14.28 H new ATOM 0 HE2 PHE A 60 10.071 30.361 18.713 1.00 15.69 H new ATOM 0 HZ PHE A 60 7.884 31.033 19.102 1.00 14.77 H new ATOM 492 N CYS A 61 11.857 26.306 24.574 1.00 8.86 N ATOM 493 CA CYS A 61 12.148 25.289 25.572 1.00 9.25 C ATOM 494 C CYS A 61 13.267 25.788 26.446 1.00 10.12 C ATOM 495 O CYS A 61 13.963 26.727 26.087 1.00 9.27 O ATOM 496 CB CYS A 61 12.485 23.934 24.946 1.00 10.19 C ATOM 497 SG CYS A 61 13.985 23.889 23.915 1.00 9.69 S ATOM 0 H CYS A 61 12.531 26.580 24.116 1.00 8.86 H new ATOM 0 HA CYS A 61 11.353 25.138 26.107 1.00 9.25 H new ATOM 0 HB2 CYS A 61 12.583 23.283 25.658 1.00 10.19 H new ATOM 0 HB3 CYS A 61 11.732 23.651 24.404 1.00 10.19 H new ATOM 498 N GLU A 62 13.353 25.229 27.644 1.00 9.29 N ATOM 499 CA GLU A 62 14.368 25.623 28.604 1.00 11.06 C ATOM 500 C GLU A 62 15.483 24.591 28.495 1.00 9.80 C ATOM 501 O GLU A 62 15.252 23.395 28.685 1.00 10.72 O ATOM 502 CB GLU A 62 13.772 25.606 30.007 1.00 15.83 C ATOM 503 CG GLU A 62 14.758 25.987 31.080 1.00 26.56 C ATOM 504 CD GLU A 62 14.252 25.684 32.482 1.00 30.81 C ATOM 505 OE1 GLU A 62 13.852 24.523 32.739 1.00 34.33 O ATOM 506 OE2 GLU A 62 14.272 26.607 33.326 1.00 34.72 O ATOM 0 H GLU A 62 12.824 24.611 27.922 1.00 9.29 H new ATOM 0 HA GLU A 62 14.702 26.517 28.429 1.00 11.06 H new ATOM 0 HB2 GLU A 62 13.018 26.216 30.038 1.00 15.83 H new ATOM 0 HB3 GLU A 62 13.427 24.719 30.194 1.00 15.83 H new ATOM 0 HG2 GLU A 62 15.590 25.512 30.932 1.00 26.56 H new ATOM 0 HG3 GLU A 62 14.956 26.934 31.010 1.00 26.56 H new ATOM 507 N SER A 63 16.674 25.037 28.125 1.00 8.18 N ATOM 508 CA SER A 63 17.791 24.125 27.965 1.00 9.07 C ATOM 509 C SER A 63 18.528 24.001 29.267 1.00 12.22 C ATOM 510 O SER A 63 18.418 24.874 30.133 1.00 16.22 O ATOM 511 CB SER A 63 18.726 24.615 26.864 1.00 7.61 C ATOM 512 OG SER A 63 19.101 25.963 27.086 1.00 8.41 O ATOM 0 H SER A 63 16.855 25.862 27.962 1.00 8.18 H new ATOM 0 HA SER A 63 17.455 23.252 27.708 1.00 9.07 H new ATOM 0 HB2 SER A 63 19.518 24.055 26.833 1.00 7.61 H new ATOM 0 HB3 SER A 63 18.288 24.534 26.002 1.00 7.61 H new ATOM 0 HG SER A 63 19.063 26.387 26.362 1.00 8.41 H new ATOM 513 N SER A 64 19.279 22.914 29.409 1.00 21.59 N ATOM 514 CA SER A 64 20.069 22.681 30.611 1.00 24.34 C ATOM 515 C SER A 64 21.370 23.429 30.408 1.00 26.33 C ATOM 516 O SER A 64 22.433 22.826 30.248 1.00 23.11 O ATOM 517 CB SER A 64 20.327 21.191 30.790 1.00 23.17 C ATOM 518 OG SER A 64 19.097 20.490 30.823 1.00 27.29 O ATOM 0 H SER A 64 19.345 22.295 28.816 1.00 21.59 H new ATOM 0 HA SER A 64 19.609 22.988 31.408 1.00 24.34 H new ATOM 0 HB2 SER A 64 20.878 20.860 30.063 1.00 23.17 H new ATOM 0 HB3 SER A 64 20.819 21.036 31.612 1.00 23.17 H new ATOM 0 HG SER A 64 18.845 20.328 30.038 1.00 27.29 H new ATOM 519 N THR A 65 21.241 24.752 30.347 1.00 30.19 N ATOM 520 CA THR A 65 22.348 25.678 30.146 1.00 34.19 C ATOM 521 C THR A 65 22.067 26.916 30.999 1.00 37.63 C ATOM 522 O THR A 65 21.164 26.920 31.852 1.00 40.84 O ATOM 523 CB THR A 65 22.404 26.177 28.697 1.00 36.99 C ATOM 524 OG1 THR A 65 21.176 26.852 28.388 1.00 38.04 O ATOM 525 CG2 THR A 65 22.619 25.039 27.736 1.00 36.72 C ATOM 0 H THR A 65 20.481 25.147 30.424 1.00 30.19 H new ATOM 0 HA THR A 65 23.174 25.223 30.373 1.00 34.19 H new ATOM 0 HB THR A 65 23.152 26.787 28.606 1.00 36.99 H new ATOM 0 HG1 THR A 65 20.647 26.316 28.016 1.00 38.04 H new ATOM 0 HG21 THR A 65 22.650 25.382 26.829 1.00 36.72 H new ATOM 0 HG22 THR A 65 23.456 24.595 27.942 1.00 36.72 H new ATOM 0 HG23 THR A 65 21.889 24.405 27.816 1.00 36.72 H new ATOM 526 N THR A 66 22.816 27.977 30.716 1.00 65.24 N ATOM 527 CA THR A 66 22.690 29.246 31.413 1.00 67.89 C ATOM 528 C THR A 66 21.839 30.212 30.587 1.00 68.44 C ATOM 529 O THR A 66 21.879 31.425 30.814 1.00 55.99 O ATOM 530 CB THR A 66 24.085 29.871 31.613 1.00 53.87 C ATOM 531 OG1 THR A 66 24.826 29.776 30.386 1.00 53.46 O ATOM 532 CG2 THR A 66 24.843 29.157 32.726 1.00 53.77 C ATOM 0 H THR A 66 23.420 27.977 30.104 1.00 65.24 H new ATOM 0 HA THR A 66 22.270 29.088 32.273 1.00 67.89 H new ATOM 0 HB THR A 66 23.978 30.802 31.864 1.00 53.87 H new ATOM 0 HG1 THR A 66 25.587 30.117 30.491 1.00 53.46 H new ATOM 0 HG21 THR A 66 25.716 29.564 32.836 1.00 53.77 H new ATOM 0 HG22 THR A 66 24.346 29.231 33.555 1.00 53.77 H new ATOM 0 HG23 THR A 66 24.950 28.221 32.496 1.00 53.77 H new ATOM 533 N VAL A 67 21.097 29.679 29.614 1.00 36.65 N ATOM 534 CA VAL A 67 20.262 30.511 28.749 1.00 35.36 C ATOM 535 C VAL A 67 18.944 30.791 29.433 1.00 34.61 C ATOM 536 O VAL A 67 18.323 29.880 29.979 1.00 37.92 O ATOM 537 CB VAL A 67 20.003 29.833 27.372 1.00 36.63 C ATOM 538 CG1 VAL A 67 19.114 30.710 26.500 1.00 36.02 C ATOM 539 CG2 VAL A 67 21.325 29.583 26.665 1.00 36.87 C ATOM 0 H VAL A 67 21.064 28.838 29.439 1.00 36.65 H new ATOM 0 HA VAL A 67 20.736 31.342 28.587 1.00 35.36 H new ATOM 0 HB VAL A 67 19.552 28.988 27.525 1.00 36.63 H new ATOM 0 HG11 VAL A 67 18.964 30.272 25.648 1.00 36.02 H new ATOM 0 HG12 VAL A 67 18.264 30.852 26.944 1.00 36.02 H new ATOM 0 HG13 VAL A 67 19.548 31.565 26.352 1.00 36.02 H new ATOM 0 HG21 VAL A 67 21.159 29.161 25.808 1.00 36.87 H new ATOM 0 HG22 VAL A 67 21.782 30.427 26.526 1.00 36.87 H new ATOM 0 HG23 VAL A 67 21.879 29.002 27.210 1.00 36.87 H new ATOM 540 N GLN A 68 18.580 32.068 29.488 1.00 40.05 N ATOM 541 CA GLN A 68 17.320 32.490 30.094 1.00 39.86 C ATOM 542 C GLN A 68 16.245 32.320 29.028 1.00 38.14 C ATOM 543 O GLN A 68 16.176 33.103 28.075 1.00 54.89 O ATOM 544 CB GLN A 68 17.377 33.965 30.519 1.00 57.88 C ATOM 545 CG GLN A 68 18.380 34.294 31.618 1.00 63.13 C ATOM 546 CD GLN A 68 18.290 35.750 32.072 1.00 66.70 C ATOM 547 OE1 GLN A 68 18.166 36.034 33.264 1.00 69.41 O ATOM 548 NE2 GLN A 68 18.338 36.676 31.121 1.00 67.02 N ATOM 0 H GLN A 68 19.055 32.714 29.176 1.00 40.05 H new ATOM 0 HA GLN A 68 17.136 31.961 30.886 1.00 39.86 H new ATOM 0 HB2 GLN A 68 17.588 34.502 29.739 1.00 57.88 H new ATOM 0 HB3 GLN A 68 16.494 34.233 30.818 1.00 57.88 H new ATOM 0 HG2 GLN A 68 18.226 33.711 32.378 1.00 63.13 H new ATOM 0 HG3 GLN A 68 19.278 34.112 31.298 1.00 63.13 H new ATOM 0 HE21 GLN A 68 18.425 36.443 30.298 1.00 67.02 H new ATOM 0 HE22 GLN A 68 18.282 37.509 31.328 1.00 67.02 H new ATOM 549 N SER A 69 15.420 31.292 29.174 1.00 31.06 N ATOM 550 CA SER A 69 14.372 31.039 28.202 1.00 27.31 C ATOM 551 C SER A 69 13.000 31.531 28.665 1.00 26.02 C ATOM 552 O SER A 69 12.672 31.497 29.859 1.00 26.87 O ATOM 553 CB SER A 69 14.312 29.535 27.873 1.00 26.40 C ATOM 554 OG SER A 69 13.444 29.264 26.773 1.00 21.92 O ATOM 0 H SER A 69 15.451 30.732 29.826 1.00 31.06 H new ATOM 0 HA SER A 69 14.597 31.544 27.405 1.00 27.31 H new ATOM 0 HB2 SER A 69 15.204 29.214 27.667 1.00 26.40 H new ATOM 0 HB3 SER A 69 14.007 29.046 28.653 1.00 26.40 H new ATOM 0 HG SER A 69 13.553 28.471 26.519 1.00 21.92 H new ATOM 555 N ARG A 70 12.232 32.044 27.708 1.00 20.32 N ATOM 556 CA ARG A 70 10.855 32.483 27.942 1.00 17.67 C ATOM 557 C ARG A 70 10.037 31.169 28.134 1.00 14.83 C ATOM 558 O ARG A 70 8.984 31.142 28.774 1.00 17.88 O ATOM 559 CB ARG A 70 10.395 33.269 26.729 1.00 22.44 C ATOM 560 CG ARG A 70 8.950 33.657 26.707 1.00 26.18 C ATOM 561 CD ARG A 70 8.697 34.383 25.408 1.00 28.58 C ATOM 562 NE ARG A 70 9.368 35.685 25.385 1.00 27.66 N ATOM 563 CZ ARG A 70 8.747 36.821 25.674 1.00 26.04 C ATOM 564 NH1 ARG A 70 7.460 36.792 25.994 1.00 20.75 N ATOM 565 NH2 ARG A 70 9.403 37.974 25.638 1.00 25.61 N ATOM 0 H ARG A 70 12.496 32.149 26.896 1.00 20.32 H new ATOM 0 HA ARG A 70 10.751 33.060 28.715 1.00 17.67 H new ATOM 0 HB2 ARG A 70 10.929 34.076 26.667 1.00 22.44 H new ATOM 0 HB3 ARG A 70 10.582 32.744 25.935 1.00 22.44 H new ATOM 0 HG2 ARG A 70 8.384 32.872 26.775 1.00 26.18 H new ATOM 0 HG3 ARG A 70 8.738 34.226 27.463 1.00 26.18 H new ATOM 0 HD2 ARG A 70 9.011 33.842 24.667 1.00 28.58 H new ATOM 0 HD3 ARG A 70 7.743 34.507 25.285 1.00 28.58 H new ATOM 0 HE ARG A 70 10.201 35.714 25.175 1.00 27.66 H new ATOM 0 HH11 ARG A 70 7.038 36.043 26.012 1.00 20.75 H new ATOM 0 HH12 ARG A 70 7.047 37.522 26.183 1.00 20.75 H new ATOM 0 HH21 ARG A 70 10.236 37.988 25.426 1.00 25.61 H new ATOM 0 HH22 ARG A 70 8.995 38.707 25.826 1.00 25.61 H new ATOM 566 N ASN A 71 10.533 30.090 27.524 1.00 14.59 N ATOM 567 CA ASN A 71 9.981 28.746 27.661 1.00 11.84 C ATOM 568 C ASN A 71 8.476 28.654 27.435 1.00 11.09 C ATOM 569 O ASN A 71 7.727 28.109 28.250 1.00 11.00 O ATOM 570 CB ASN A 71 10.379 28.216 29.052 1.00 11.45 C ATOM 571 CG ASN A 71 10.126 26.740 29.223 1.00 11.44 C ATOM 572 OD1 ASN A 71 10.024 26.259 30.340 1.00 15.39 O ATOM 573 ND2 ASN A 71 10.018 26.016 28.135 1.00 10.87 N ATOM 0 H ASN A 71 11.218 30.124 27.006 1.00 14.59 H new ATOM 0 HA ASN A 71 10.355 28.195 26.956 1.00 11.84 H new ATOM 0 HB2 ASN A 71 11.320 28.396 29.202 1.00 11.45 H new ATOM 0 HB3 ASN A 71 9.885 28.703 29.730 1.00 11.45 H new ATOM 0 HD21 ASN A 71 9.870 25.171 28.194 1.00 10.87 H new ATOM 0 HD22 ASN A 71 10.095 26.386 27.363 1.00 10.87 H new ATOM 574 N ILE A 72 8.044 29.144 26.289 1.00 12.64 N ATOM 575 CA ILE A 72 6.629 29.136 25.934 1.00 11.80 C ATOM 576 C ILE A 72 6.016 27.731 25.946 1.00 11.03 C ATOM 577 O ILE A 72 4.900 27.538 26.421 1.00 13.87 O ATOM 578 CB ILE A 72 6.426 29.857 24.584 1.00 14.02 C ATOM 579 CG1 ILE A 72 6.731 31.350 24.773 1.00 12.88 C ATOM 580 CG2 ILE A 72 5.013 29.638 24.050 1.00 14.47 C ATOM 581 CD1 ILE A 72 6.947 32.083 23.495 1.00 15.39 C ATOM 0 H ILE A 72 8.557 29.491 25.692 1.00 12.64 H new ATOM 0 HA ILE A 72 6.147 29.624 26.619 1.00 11.80 H new ATOM 0 HB ILE A 72 7.033 29.488 23.924 1.00 14.02 H new ATOM 0 HG12 ILE A 72 5.997 31.764 25.254 1.00 12.88 H new ATOM 0 HG13 ILE A 72 7.521 31.443 25.328 1.00 12.88 H new ATOM 0 HG21 ILE A 72 4.912 30.100 23.203 1.00 14.47 H new ATOM 0 HG22 ILE A 72 4.859 28.689 23.920 1.00 14.47 H new ATOM 0 HG23 ILE A 72 4.369 29.985 24.687 1.00 14.47 H new ATOM 0 HD11 ILE A 72 7.134 33.016 23.684 1.00 15.39 H new ATOM 0 HD12 ILE A 72 7.698 31.693 23.021 1.00 15.39 H new ATOM 0 HD13 ILE A 72 6.150 32.019 22.946 1.00 15.39 H new ATOM 582 N CYS A 73 6.752 26.733 25.471 1.00 9.53 N ATOM 583 CA CYS A 73 6.221 25.371 25.481 1.00 8.39 C ATOM 584 C CYS A 73 6.252 24.753 26.860 1.00 9.92 C ATOM 585 O CYS A 73 5.766 23.652 27.051 1.00 12.65 O ATOM 586 CB CYS A 73 6.982 24.493 24.508 1.00 8.84 C ATOM 587 SG CYS A 73 6.574 24.927 22.790 1.00 10.27 S ATOM 0 H CYS A 73 7.543 26.817 25.145 1.00 9.53 H new ATOM 0 HA CYS A 73 5.293 25.430 25.205 1.00 8.39 H new ATOM 0 HB2 CYS A 73 7.936 24.593 24.653 1.00 8.84 H new ATOM 0 HB3 CYS A 73 6.767 23.561 24.670 1.00 8.84 H new ATOM 588 N ASP A 74 6.864 25.460 27.806 1.00 10.33 N ATOM 589 CA ASP A 74 6.978 24.998 29.176 1.00 10.23 C ATOM 590 C ASP A 74 7.513 23.582 29.157 1.00 11.34 C ATOM 591 O ASP A 74 6.917 22.664 29.722 1.00 12.64 O ATOM 592 CB ASP A 74 5.613 25.047 29.860 1.00 14.53 C ATOM 593 CG ASP A 74 5.709 24.909 31.360 1.00 17.94 C ATOM 594 OD1 ASP A 74 6.815 25.023 31.929 1.00 16.89 O ATOM 595 OD2 ASP A 74 4.660 24.689 31.977 1.00 19.28 O ATOM 0 H ASP A 74 7.226 26.227 27.665 1.00 10.33 H new ATOM 0 HA ASP A 74 7.583 25.570 29.674 1.00 10.23 H new ATOM 0 HB2 ASP A 74 5.177 25.886 29.643 1.00 14.53 H new ATOM 0 HB3 ASP A 74 5.053 24.337 29.509 1.00 14.53 H new ATOM 596 N ILE A 75 8.660 23.411 28.518 1.00 6.75 N ATOM 597 CA ILE A 75 9.252 22.094 28.390 1.00 8.32 C ATOM 598 C ILE A 75 10.765 22.209 28.364 1.00 6.60 C ATOM 599 O ILE A 75 11.304 23.199 27.875 1.00 12.25 O ATOM 600 CB ILE A 75 8.736 21.413 27.074 1.00 12.35 C ATOM 601 CG1 ILE A 75 8.994 19.899 27.105 1.00 15.60 C ATOM 602 CG2 ILE A 75 9.366 22.071 25.829 1.00 13.35 C ATOM 603 CD1 ILE A 75 8.403 19.135 25.915 1.00 13.34 C ATOM 0 H ILE A 75 9.110 24.046 28.152 1.00 6.75 H new ATOM 0 HA ILE A 75 8.995 21.549 29.150 1.00 8.32 H new ATOM 0 HB ILE A 75 7.777 21.546 27.019 1.00 12.35 H new ATOM 0 HG12 ILE A 75 9.951 19.745 27.132 1.00 15.60 H new ATOM 0 HG13 ILE A 75 8.625 19.535 27.925 1.00 15.60 H new ATOM 0 HG21 ILE A 75 9.033 21.635 25.029 1.00 13.35 H new ATOM 0 HG22 ILE A 75 9.130 23.012 25.806 1.00 13.35 H new ATOM 0 HG23 ILE A 75 10.331 21.981 25.868 1.00 13.35 H new ATOM 0 HD11 ILE A 75 8.606 18.191 26.004 1.00 13.34 H new ATOM 0 HD12 ILE A 75 7.441 19.259 25.896 1.00 13.34 H new ATOM 0 HD13 ILE A 75 8.788 19.472 25.091 1.00 13.34 H new ATOM 604 N SER A 76 11.442 21.269 29.010 1.00 5.86 N ATOM 605 CA SER A 76 12.896 21.264 29.001 1.00 8.91 C ATOM 606 C SER A 76 13.294 20.753 27.618 1.00 8.27 C ATOM 607 O SER A 76 12.640 19.861 27.076 1.00 13.34 O ATOM 608 CB SER A 76 13.410 20.342 30.091 1.00 16.05 C ATOM 609 OG SER A 76 12.949 20.797 31.346 1.00 27.37 O ATOM 0 H SER A 76 11.081 20.629 29.457 1.00 5.86 H new ATOM 0 HA SER A 76 13.271 22.142 29.170 1.00 8.91 H new ATOM 0 HB2 SER A 76 13.104 19.435 29.932 1.00 16.05 H new ATOM 0 HB3 SER A 76 14.380 20.321 30.080 1.00 16.05 H new ATOM 0 HG SER A 76 12.144 20.578 31.445 1.00 27.37 H new ATOM 610 N CYS A 77 14.345 21.323 27.038 1.00 7.90 N ATOM 611 CA CYS A 77 14.769 20.925 25.699 1.00 8.17 C ATOM 612 C CYS A 77 15.208 19.481 25.559 1.00 7.85 C ATOM 613 O CYS A 77 15.129 18.920 24.473 1.00 7.08 O ATOM 614 CB CYS A 77 15.879 21.843 25.186 1.00 6.72 C ATOM 615 SG CYS A 77 15.484 23.613 25.255 1.00 7.98 S ATOM 0 H CYS A 77 14.824 21.939 27.400 1.00 7.90 H new ATOM 0 HA CYS A 77 13.968 21.013 25.159 1.00 8.17 H new ATOM 0 HB2 CYS A 77 16.682 21.682 25.706 1.00 6.72 H new ATOM 0 HB3 CYS A 77 16.082 21.604 24.268 1.00 6.72 H new ATOM 616 N ASP A 78 15.647 18.856 26.649 1.00 7.96 N ATOM 617 CA ASP A 78 16.096 17.469 26.555 1.00 8.23 C ATOM 618 C ASP A 78 14.960 16.520 26.154 1.00 7.28 C ATOM 619 O ASP A 78 15.189 15.476 25.546 1.00 8.39 O ATOM 620 CB ASP A 78 16.777 17.021 27.850 1.00 9.47 C ATOM 621 CG ASP A 78 15.810 16.856 28.974 1.00 10.88 C ATOM 622 OD1 ASP A 78 15.459 17.865 29.609 1.00 17.48 O ATOM 623 OD2 ASP A 78 15.382 15.710 29.213 1.00 12.54 O ATOM 0 H ASP A 78 15.693 19.206 27.433 1.00 7.96 H new ATOM 0 HA ASP A 78 16.756 17.428 25.845 1.00 8.23 H new ATOM 0 HB2 ASP A 78 17.237 16.181 27.697 1.00 9.47 H new ATOM 0 HB3 ASP A 78 17.451 17.672 28.100 1.00 9.47 H new ATOM 624 N LYS A 79 13.725 16.908 26.453 1.00 8.14 N ATOM 625 CA LYS A 79 12.566 16.102 26.085 1.00 7.03 C ATOM 626 C LYS A 79 12.300 16.169 24.572 1.00 7.19 C ATOM 627 O LYS A 79 11.489 15.405 24.037 1.00 10.78 O ATOM 628 CB LYS A 79 11.348 16.556 26.877 1.00 10.39 C ATOM 629 CG LYS A 79 11.489 16.268 28.358 1.00 15.86 C ATOM 630 CD LYS A 79 10.236 16.610 29.143 1.00 25.38 C ATOM 631 CE LYS A 79 9.052 15.733 28.736 1.00 30.09 C ATOM 632 NZ LYS A 79 9.325 14.257 28.833 1.00 34.51 N ATOM 0 H LYS A 79 13.536 17.636 26.870 1.00 8.14 H new ATOM 0 HA LYS A 79 12.751 15.175 26.304 1.00 7.03 H new ATOM 0 HB2 LYS A 79 11.215 17.508 26.745 1.00 10.39 H new ATOM 0 HB3 LYS A 79 10.557 16.109 26.536 1.00 10.39 H new ATOM 0 HG2 LYS A 79 11.698 15.329 28.483 1.00 15.86 H new ATOM 0 HG3 LYS A 79 12.237 16.774 28.712 1.00 15.86 H new ATOM 0 HD2 LYS A 79 10.409 16.500 30.091 1.00 25.38 H new ATOM 0 HD3 LYS A 79 10.011 17.543 29.002 1.00 25.38 H new ATOM 0 HE2 LYS A 79 8.292 15.950 29.298 1.00 30.09 H new ATOM 0 HE3 LYS A 79 8.801 15.947 27.824 1.00 30.09 H new ATOM 0 HZ1 LYS A 79 8.561 13.808 28.755 1.00 34.51 H new ATOM 0 HZ2 LYS A 79 9.880 14.014 28.181 1.00 34.51 H new ATOM 0 HZ3 LYS A 79 9.696 14.075 29.621 1.00 34.51 H new ATOM 633 N LEU A 80 12.972 17.093 23.893 1.00 9.17 N ATOM 634 CA LEU A 80 12.848 17.260 22.447 1.00 8.46 C ATOM 635 C LEU A 80 13.980 16.515 21.730 1.00 9.91 C ATOM 636 O LEU A 80 14.138 16.631 20.525 1.00 11.37 O ATOM 637 CB LEU A 80 12.891 18.749 22.080 1.00 9.38 C ATOM 638 CG LEU A 80 11.810 19.624 22.726 1.00 9.75 C ATOM 639 CD1 LEU A 80 12.100 21.106 22.487 1.00 11.61 C ATOM 640 CD2 LEU A 80 10.436 19.229 22.193 1.00 10.18 C ATOM 0 H LEU A 80 13.518 17.646 24.261 1.00 9.17 H new ATOM 0 HA LEU A 80 11.997 16.890 22.164 1.00 8.46 H new ATOM 0 HB2 LEU A 80 13.760 19.101 22.328 1.00 9.38 H new ATOM 0 HB3 LEU A 80 12.816 18.830 21.116 1.00 9.38 H new ATOM 0 HG LEU A 80 11.816 19.479 23.685 1.00 9.75 H new ATOM 0 HD11 LEU A 80 11.407 21.643 22.902 1.00 11.61 H new ATOM 0 HD12 LEU A 80 12.960 21.334 22.874 1.00 11.61 H new ATOM 0 HD13 LEU A 80 12.118 21.283 21.533 1.00 11.61 H new ATOM 0 HD21 LEU A 80 9.757 19.786 22.605 1.00 10.18 H new ATOM 0 HD22 LEU A 80 10.414 19.352 21.231 1.00 10.18 H new ATOM 0 HD23 LEU A 80 10.262 18.298 22.404 1.00 10.18 H new ATOM 641 N LEU A 81 14.745 15.728 22.474 1.00 7.77 N ATOM 642 CA LEU A 81 15.840 14.979 21.882 1.00 9.92 C ATOM 643 C LEU A 81 15.627 13.460 21.909 1.00 11.97 C ATOM 644 O LEU A 81 16.418 12.707 21.347 1.00 15.79 O ATOM 645 CB LEU A 81 17.162 15.345 22.564 1.00 11.05 C ATOM 646 CG LEU A 81 17.633 16.789 22.444 1.00 8.61 C ATOM 647 CD1 LEU A 81 18.898 16.956 23.230 1.00 7.73 C ATOM 648 CD2 LEU A 81 17.832 17.160 20.976 1.00 7.74 C ATOM 0 H LEU A 81 14.646 15.615 23.321 1.00 7.77 H new ATOM 0 HA LEU A 81 15.872 15.232 20.946 1.00 9.92 H new ATOM 0 HB2 LEU A 81 17.082 15.133 23.507 1.00 11.05 H new ATOM 0 HB3 LEU A 81 17.856 14.772 22.202 1.00 11.05 H new ATOM 0 HG LEU A 81 16.961 17.388 22.805 1.00 8.61 H new ATOM 0 HD11 LEU A 81 19.205 17.873 23.159 1.00 7.73 H new ATOM 0 HD12 LEU A 81 18.731 16.743 24.161 1.00 7.73 H new ATOM 0 HD13 LEU A 81 19.578 16.360 22.879 1.00 7.73 H new ATOM 0 HD21 LEU A 81 18.131 18.080 20.912 1.00 7.74 H new ATOM 0 HD22 LEU A 81 18.498 16.576 20.582 1.00 7.74 H new ATOM 0 HD23 LEU A 81 16.993 17.060 20.500 1.00 7.74 H new ATOM 649 N ASP A 82 14.575 12.999 22.570 1.00 11.99 N ATOM 650 CA ASP A 82 14.302 11.563 22.618 1.00 12.99 C ATOM 651 C ASP A 82 13.462 11.111 21.406 1.00 12.75 C ATOM 652 O ASP A 82 13.167 11.915 20.515 1.00 12.11 O ATOM 653 CB ASP A 82 13.655 11.169 23.964 1.00 13.98 C ATOM 654 CG ASP A 82 12.393 11.948 24.262 1.00 13.72 C ATOM 655 OD1 ASP A 82 11.666 12.259 23.309 1.00 12.10 O ATOM 656 OD2 ASP A 82 12.148 12.286 25.435 1.00 12.53 O ATOM 0 H ASP A 82 14.011 13.491 22.994 1.00 11.99 H new ATOM 0 HA ASP A 82 15.147 11.091 22.561 1.00 12.99 H new ATOM 0 HB2 ASP A 82 13.449 10.221 23.953 1.00 13.98 H new ATOM 0 HB3 ASP A 82 14.294 11.313 24.679 1.00 13.98 H new ATOM 657 N ASP A 83 13.072 9.838 21.381 1.00 10.65 N ATOM 658 CA ASP A 83 12.303 9.280 20.262 1.00 14.03 C ATOM 659 C ASP A 83 10.771 9.368 20.401 1.00 11.50 C ATOM 660 O ASP A 83 10.034 8.816 19.584 1.00 29.96 O ATOM 661 CB ASP A 83 12.736 7.835 19.975 1.00 38.57 C ATOM 662 CG ASP A 83 12.249 6.854 21.032 1.00 46.90 C ATOM 663 OD1 ASP A 83 12.580 7.052 22.226 1.00 51.76 O ATOM 664 OD2 ASP A 83 11.523 5.893 20.672 1.00 52.72 O ATOM 0 H ASP A 83 13.243 9.274 22.007 1.00 10.65 H new ATOM 0 HA ASP A 83 12.517 9.851 19.508 1.00 14.03 H new ATOM 0 HB2 ASP A 83 12.395 7.566 19.108 1.00 38.57 H new ATOM 0 HB3 ASP A 83 13.704 7.796 19.924 1.00 38.57 H new ATOM 665 N ASP A 84 10.306 10.020 21.464 1.00 14.90 N ATOM 666 CA ASP A 84 8.875 10.216 21.653 1.00 11.56 C ATOM 667 C ASP A 84 8.575 11.625 21.167 1.00 10.23 C ATOM 668 O ASP A 84 8.943 12.607 21.813 1.00 10.25 O ATOM 669 CB ASP A 84 8.473 10.043 23.119 1.00 9.62 C ATOM 670 CG ASP A 84 6.987 10.206 23.322 1.00 9.80 C ATOM 671 OD1 ASP A 84 6.266 10.366 22.325 1.00 11.50 O ATOM 672 OD2 ASP A 84 6.526 10.173 24.469 1.00 12.03 O ATOM 0 H ASP A 84 10.801 10.354 22.083 1.00 14.90 H new ATOM 0 HA ASP A 84 8.367 9.555 21.158 1.00 11.56 H new ATOM 0 HB2 ASP A 84 8.746 9.164 23.427 1.00 9.62 H new ATOM 0 HB3 ASP A 84 8.946 10.693 23.662 1.00 9.62 H new ATOM 673 N LEU A 85 7.912 11.730 20.029 1.00 2.73 N ATOM 674 CA LEU A 85 7.602 13.020 19.457 1.00 3.42 C ATOM 675 C LEU A 85 6.323 13.625 20.024 1.00 2.94 C ATOM 676 O LEU A 85 5.957 14.730 19.672 1.00 9.97 O ATOM 677 CB LEU A 85 7.482 12.866 17.948 1.00 12.23 C ATOM 678 CG LEU A 85 8.740 12.991 17.071 1.00 17.52 C ATOM 679 CD1 LEU A 85 9.984 12.448 17.727 1.00 16.55 C ATOM 680 CD2 LEU A 85 8.456 12.307 15.745 1.00 16.66 C ATOM 0 H LEU A 85 7.631 11.059 19.570 1.00 2.73 H new ATOM 0 HA LEU A 85 8.321 13.630 19.686 1.00 3.42 H new ATOM 0 HB2 LEU A 85 7.092 11.995 17.775 1.00 12.23 H new ATOM 0 HB3 LEU A 85 6.845 13.528 17.638 1.00 12.23 H new ATOM 0 HG LEU A 85 8.929 13.932 16.932 1.00 17.52 H new ATOM 0 HD11 LEU A 85 10.739 12.555 17.128 1.00 16.55 H new ATOM 0 HD12 LEU A 85 10.154 12.932 18.550 1.00 16.55 H new ATOM 0 HD13 LEU A 85 9.861 11.507 17.926 1.00 16.55 H new ATOM 0 HD21 LEU A 85 9.237 12.373 15.173 1.00 16.66 H new ATOM 0 HD22 LEU A 85 8.248 11.373 15.901 1.00 16.66 H new ATOM 0 HD23 LEU A 85 7.702 12.738 15.313 1.00 16.66 H new ATOM 681 N THR A 86 5.667 12.921 20.937 1.00 7.07 N ATOM 682 CA THR A 86 4.413 13.406 21.531 1.00 7.91 C ATOM 683 C THR A 86 4.492 14.832 22.086 1.00 7.14 C ATOM 684 O THR A 86 3.680 15.686 21.730 1.00 5.45 O ATOM 685 CB THR A 86 3.907 12.398 22.624 1.00 10.01 C ATOM 686 OG1 THR A 86 3.761 11.095 22.026 1.00 9.45 O ATOM 687 CG2 THR A 86 2.568 12.823 23.203 1.00 9.01 C ATOM 0 H THR A 86 5.927 12.156 21.232 1.00 7.07 H new ATOM 0 HA THR A 86 3.769 13.451 20.807 1.00 7.91 H new ATOM 0 HB THR A 86 4.558 12.381 23.343 1.00 10.01 H new ATOM 0 HG1 THR A 86 4.504 10.703 22.022 1.00 9.45 H new ATOM 0 HG21 THR A 86 2.286 12.180 23.873 1.00 9.01 H new ATOM 0 HG22 THR A 86 2.655 13.698 23.612 1.00 9.01 H new ATOM 0 HG23 THR A 86 1.907 12.862 22.494 1.00 9.01 H new ATOM 688 N ASP A 87 5.443 15.079 22.986 1.00 8.06 N ATOM 689 CA ASP A 87 5.605 16.415 23.553 1.00 7.72 C ATOM 690 C ASP A 87 6.156 17.409 22.541 1.00 6.22 C ATOM 691 O ASP A 87 5.808 18.578 22.576 1.00 9.01 O ATOM 692 CB ASP A 87 6.425 16.417 24.859 1.00 5.41 C ATOM 693 CG ASP A 87 7.688 15.586 24.780 1.00 10.02 C ATOM 694 OD1 ASP A 87 8.109 15.135 23.697 1.00 10.12 O ATOM 695 OD2 ASP A 87 8.276 15.360 25.849 1.00 13.93 O ATOM 0 H ASP A 87 5.999 14.492 23.279 1.00 8.06 H new ATOM 0 HA ASP A 87 4.712 16.712 23.788 1.00 7.72 H new ATOM 0 HB2 ASP A 87 6.661 17.331 25.083 1.00 5.41 H new ATOM 0 HB3 ASP A 87 5.871 16.082 25.581 1.00 5.41 H new ATOM 696 N ASP A 88 7.001 16.935 21.629 1.00 6.54 N ATOM 697 CA ASP A 88 7.544 17.796 20.579 1.00 4.55 C ATOM 698 C ASP A 88 6.371 18.373 19.789 1.00 5.05 C ATOM 699 O ASP A 88 6.290 19.570 19.566 1.00 7.55 O ATOM 700 CB ASP A 88 8.397 16.993 19.599 1.00 9.30 C ATOM 701 CG ASP A 88 9.625 16.362 20.247 1.00 10.22 C ATOM 702 OD1 ASP A 88 9.502 15.691 21.282 1.00 10.83 O ATOM 703 OD2 ASP A 88 10.720 16.507 19.689 1.00 13.34 O ATOM 0 H ASP A 88 7.273 16.120 21.600 1.00 6.54 H new ATOM 0 HA ASP A 88 8.087 18.485 20.992 1.00 4.55 H new ATOM 0 HB2 ASP A 88 7.853 16.294 19.203 1.00 9.30 H new ATOM 0 HB3 ASP A 88 8.682 17.574 18.877 1.00 9.30 H new ATOM 704 N ILE A 89 5.484 17.499 19.329 1.00 5.59 N ATOM 705 CA ILE A 89 4.326 17.921 18.554 1.00 6.34 C ATOM 706 C ILE A 89 3.451 18.884 19.357 1.00 6.02 C ATOM 707 O ILE A 89 2.936 19.867 18.812 1.00 7.25 O ATOM 708 CB ILE A 89 3.562 16.700 18.026 1.00 8.15 C ATOM 709 CG1 ILE A 89 4.398 16.046 16.929 1.00 7.14 C ATOM 710 CG2 ILE A 89 2.159 17.095 17.497 1.00 11.56 C ATOM 711 CD1 ILE A 89 3.953 14.665 16.580 1.00 9.29 C ATOM 0 H ILE A 89 5.536 16.650 19.456 1.00 5.59 H new ATOM 0 HA ILE A 89 4.626 18.418 17.777 1.00 6.34 H new ATOM 0 HB ILE A 89 3.419 16.070 18.750 1.00 8.15 H new ATOM 0 HG12 ILE A 89 4.363 16.599 16.133 1.00 7.14 H new ATOM 0 HG13 ILE A 89 5.325 16.017 17.214 1.00 7.14 H new ATOM 0 HG21 ILE A 89 1.702 16.304 17.171 1.00 11.56 H new ATOM 0 HG22 ILE A 89 1.643 17.494 18.215 1.00 11.56 H new ATOM 0 HG23 ILE A 89 2.254 17.734 16.774 1.00 11.56 H new ATOM 0 HD11 ILE A 89 4.523 14.308 15.881 1.00 9.29 H new ATOM 0 HD12 ILE A 89 4.012 14.098 17.365 1.00 9.29 H new ATOM 0 HD13 ILE A 89 3.035 14.690 16.268 1.00 9.29 H new ATOM 712 N MET A 90 3.342 18.643 20.662 1.00 6.71 N ATOM 713 CA MET A 90 2.560 19.525 21.523 1.00 8.38 C ATOM 714 C MET A 90 3.140 20.937 21.424 1.00 7.85 C ATOM 715 O MET A 90 2.426 21.925 21.231 1.00 8.68 O ATOM 716 CB MET A 90 2.599 19.003 22.967 1.00 10.00 C ATOM 717 CG MET A 90 1.958 19.899 24.025 1.00 15.92 C ATOM 718 SD MET A 90 3.011 21.239 24.608 1.00 21.38 S ATOM 719 CE MET A 90 4.465 20.311 25.143 1.00 19.09 C ATOM 0 H MET A 90 3.710 17.979 21.065 1.00 6.71 H new ATOM 0 HA MET A 90 1.632 19.546 21.241 1.00 8.38 H new ATOM 0 HB2 MET A 90 2.158 18.139 22.991 1.00 10.00 H new ATOM 0 HB3 MET A 90 3.526 18.855 23.213 1.00 10.00 H new ATOM 0 HG2 MET A 90 1.143 20.279 23.660 1.00 15.92 H new ATOM 0 HG3 MET A 90 1.701 19.352 24.783 1.00 15.92 H new ATOM 0 HE1 MET A 90 4.815 20.700 25.960 1.00 19.09 H new ATOM 0 HE2 MET A 90 4.218 19.387 25.305 1.00 19.09 H new ATOM 0 HE3 MET A 90 5.145 20.347 24.452 1.00 19.09 H new ATOM 720 N CYS A 91 4.459 21.018 21.484 1.00 5.75 N ATOM 721 CA CYS A 91 5.142 22.304 21.403 1.00 4.55 C ATOM 722 C CYS A 91 5.043 22.903 20.001 1.00 3.98 C ATOM 723 O CYS A 91 4.862 24.106 19.853 1.00 5.63 O ATOM 724 CB CYS A 91 6.603 22.103 21.797 1.00 4.97 C ATOM 725 SG CYS A 91 7.635 23.578 21.739 1.00 8.23 S ATOM 0 H CYS A 91 4.981 20.340 21.572 1.00 5.75 H new ATOM 0 HA CYS A 91 4.716 22.929 22.010 1.00 4.55 H new ATOM 0 HB2 CYS A 91 6.632 21.743 22.697 1.00 4.97 H new ATOM 0 HB3 CYS A 91 6.990 21.434 21.211 1.00 4.97 H new ATOM 726 N VAL A 92 5.150 22.050 18.980 1.00 6.49 N ATOM 727 CA VAL A 92 5.089 22.479 17.586 1.00 6.53 C ATOM 728 C VAL A 92 3.767 23.175 17.348 1.00 7.12 C ATOM 729 O VAL A 92 3.710 24.203 16.685 1.00 10.55 O ATOM 730 CB VAL A 92 5.229 21.277 16.605 1.00 8.07 C ATOM 731 CG1 VAL A 92 4.855 21.707 15.171 1.00 11.97 C ATOM 732 CG2 VAL A 92 6.658 20.728 16.630 1.00 4.51 C ATOM 0 H VAL A 92 5.260 21.203 19.080 1.00 6.49 H new ATOM 0 HA VAL A 92 5.829 23.083 17.419 1.00 6.53 H new ATOM 0 HB VAL A 92 4.621 20.578 16.891 1.00 8.07 H new ATOM 0 HG11 VAL A 92 4.947 20.950 14.572 1.00 11.97 H new ATOM 0 HG12 VAL A 92 3.938 22.021 15.156 1.00 11.97 H new ATOM 0 HG13 VAL A 92 5.446 22.420 14.882 1.00 11.97 H new ATOM 0 HG21 VAL A 92 6.729 19.981 16.015 1.00 4.51 H new ATOM 0 HG22 VAL A 92 7.277 21.425 16.364 1.00 4.51 H new ATOM 0 HG23 VAL A 92 6.874 20.429 17.527 1.00 4.51 H new ATOM 733 N LYS A 93 2.704 22.593 17.876 1.00 9.10 N ATOM 734 CA LYS A 93 1.388 23.178 17.756 1.00 8.34 C ATOM 735 C LYS A 93 1.350 24.555 18.434 1.00 10.36 C ATOM 736 O LYS A 93 0.772 25.499 17.886 1.00 10.78 O ATOM 737 CB LYS A 93 0.347 22.227 18.334 1.00 5.86 C ATOM 738 CG LYS A 93 0.035 21.086 17.389 1.00 7.18 C ATOM 739 CD LYS A 93 -0.952 20.116 17.963 1.00 9.44 C ATOM 740 CE LYS A 93 -1.239 19.043 16.953 1.00 11.43 C ATOM 741 NZ LYS A 93 -2.285 18.086 17.416 1.00 14.06 N ATOM 0 H LYS A 93 2.727 21.852 18.311 1.00 9.10 H new ATOM 0 HA LYS A 93 1.178 23.315 16.819 1.00 8.34 H new ATOM 0 HB2 LYS A 93 0.669 21.870 19.176 1.00 5.86 H new ATOM 0 HB3 LYS A 93 -0.467 22.718 18.527 1.00 5.86 H new ATOM 0 HG2 LYS A 93 -0.315 21.445 16.558 1.00 7.18 H new ATOM 0 HG3 LYS A 93 0.856 20.617 17.172 1.00 7.18 H new ATOM 0 HD2 LYS A 93 -0.599 19.723 18.776 1.00 9.44 H new ATOM 0 HD3 LYS A 93 -1.771 20.576 18.203 1.00 9.44 H new ATOM 0 HE2 LYS A 93 -1.526 19.454 16.122 1.00 11.43 H new ATOM 0 HE3 LYS A 93 -0.422 18.556 16.762 1.00 11.43 H new ATOM 0 HZ1 LYS A 93 -1.895 17.365 17.762 1.00 14.06 H new ATOM 0 HZ2 LYS A 93 -2.791 18.476 18.036 1.00 14.06 H new ATOM 0 HZ3 LYS A 93 -2.794 17.846 16.727 1.00 14.06 H new ATOM 742 N LYS A 94 1.982 24.695 19.601 1.00 9.31 N ATOM 743 CA LYS A 94 2.005 25.994 20.274 1.00 8.64 C ATOM 744 C LYS A 94 2.726 27.010 19.401 1.00 7.28 C ATOM 745 O LYS A 94 2.309 28.165 19.282 1.00 7.72 O ATOM 746 CB LYS A 94 2.722 25.927 21.623 1.00 12.83 C ATOM 747 CG LYS A 94 2.040 25.076 22.671 1.00 18.83 C ATOM 748 CD LYS A 94 2.624 25.335 24.067 1.00 23.88 C ATOM 749 CE LYS A 94 2.114 24.324 25.100 1.00 24.87 C ATOM 750 NZ LYS A 94 2.713 24.548 26.450 1.00 26.05 N ATOM 0 H LYS A 94 2.396 24.063 20.013 1.00 9.31 H new ATOM 0 HA LYS A 94 1.083 26.256 20.425 1.00 8.64 H new ATOM 0 HB2 LYS A 94 3.618 25.584 21.481 1.00 12.83 H new ATOM 0 HB3 LYS A 94 2.815 26.828 21.969 1.00 12.83 H new ATOM 0 HG2 LYS A 94 1.089 25.266 22.676 1.00 18.83 H new ATOM 0 HG3 LYS A 94 2.141 24.138 22.445 1.00 18.83 H new ATOM 0 HD2 LYS A 94 3.592 25.292 24.025 1.00 23.88 H new ATOM 0 HD3 LYS A 94 2.392 26.233 24.352 1.00 23.88 H new ATOM 0 HE2 LYS A 94 1.148 24.386 25.162 1.00 24.87 H new ATOM 0 HE3 LYS A 94 2.322 23.425 24.801 1.00 24.87 H new ATOM 0 HZ1 LYS A 94 2.237 24.112 27.062 1.00 26.05 H new ATOM 0 HZ2 LYS A 94 3.551 24.248 26.457 1.00 26.05 H new ATOM 0 HZ3 LYS A 94 2.709 25.418 26.636 1.00 26.05 H new ATOM 751 N ILE A 95 3.823 26.582 18.792 1.00 6.74 N ATOM 752 CA ILE A 95 4.588 27.486 17.942 1.00 9.34 C ATOM 753 C ILE A 95 3.734 27.861 16.728 1.00 8.31 C ATOM 754 O ILE A 95 3.705 29.028 16.329 1.00 7.30 O ATOM 755 CB ILE A 95 5.936 26.859 17.481 1.00 6.80 C ATOM 756 CG1 ILE A 95 6.823 26.579 18.695 1.00 7.83 C ATOM 757 CG2 ILE A 95 6.671 27.796 16.524 1.00 5.22 C ATOM 758 CD1 ILE A 95 8.079 25.757 18.368 1.00 9.41 C ATOM 0 H ILE A 95 4.139 25.785 18.855 1.00 6.74 H new ATOM 0 HA ILE A 95 4.808 28.278 18.457 1.00 9.34 H new ATOM 0 HB ILE A 95 5.742 26.029 17.019 1.00 6.80 H new ATOM 0 HG12 ILE A 95 7.093 27.423 19.090 1.00 7.83 H new ATOM 0 HG13 ILE A 95 6.302 26.107 19.363 1.00 7.83 H new ATOM 0 HG21 ILE A 95 7.507 27.388 16.249 1.00 5.22 H new ATOM 0 HG22 ILE A 95 6.119 27.959 15.743 1.00 5.22 H new ATOM 0 HG23 ILE A 95 6.854 28.637 16.971 1.00 5.22 H new ATOM 0 HD11 ILE A 95 8.594 25.616 19.178 1.00 9.41 H new ATOM 0 HD12 ILE A 95 7.817 24.899 17.999 1.00 9.41 H new ATOM 0 HD13 ILE A 95 8.620 26.236 17.721 1.00 9.41 H new ATOM 759 N LEU A 96 3.017 26.894 16.160 1.00 7.26 N ATOM 760 CA LEU A 96 2.168 27.182 14.998 1.00 9.29 C ATOM 761 C LEU A 96 1.100 28.239 15.331 1.00 10.95 C ATOM 762 O LEU A 96 0.835 29.145 14.542 1.00 12.27 O ATOM 763 CB LEU A 96 1.533 25.901 14.463 1.00 7.26 C ATOM 764 CG LEU A 96 2.463 25.040 13.600 1.00 9.27 C ATOM 765 CD1 LEU A 96 1.879 23.634 13.353 1.00 10.06 C ATOM 766 CD2 LEU A 96 2.768 25.779 12.294 1.00 9.73 C ATOM 0 H LEU A 96 3.005 26.076 16.425 1.00 7.26 H new ATOM 0 HA LEU A 96 2.732 27.552 14.300 1.00 9.29 H new ATOM 0 HB2 LEU A 96 1.223 25.370 15.213 1.00 7.26 H new ATOM 0 HB3 LEU A 96 0.751 26.136 13.940 1.00 7.26 H new ATOM 0 HG LEU A 96 3.296 24.900 14.077 1.00 9.27 H new ATOM 0 HD11 LEU A 96 2.493 23.120 12.805 1.00 10.06 H new ATOM 0 HD12 LEU A 96 1.749 23.184 14.202 1.00 10.06 H new ATOM 0 HD13 LEU A 96 1.027 23.713 12.896 1.00 10.06 H new ATOM 0 HD21 LEU A 96 3.356 25.237 11.745 1.00 9.73 H new ATOM 0 HD22 LEU A 96 1.941 25.944 11.815 1.00 9.73 H new ATOM 0 HD23 LEU A 96 3.200 26.624 12.494 1.00 9.73 H new ATOM 767 N ASP A 97 0.557 28.162 16.537 1.00 13.87 N ATOM 768 CA ASP A 97 -0.450 29.103 16.975 1.00 15.01 C ATOM 769 C ASP A 97 0.115 30.494 17.194 1.00 16.42 C ATOM 770 O ASP A 97 -0.552 31.500 16.952 1.00 19.06 O ATOM 771 CB ASP A 97 -1.067 28.617 18.270 1.00 13.85 C ATOM 772 CG ASP A 97 -1.852 27.361 18.089 1.00 16.33 C ATOM 773 OD1 ASP A 97 -2.259 27.069 16.947 1.00 20.73 O ATOM 774 OD2 ASP A 97 -2.058 26.652 19.092 1.00 20.60 O ATOM 0 H ASP A 97 0.763 27.564 17.120 1.00 13.87 H new ATOM 0 HA ASP A 97 -1.117 29.158 16.273 1.00 15.01 H new ATOM 0 HB2 ASP A 97 -0.366 28.466 18.923 1.00 13.85 H new ATOM 0 HB3 ASP A 97 -1.645 29.308 18.629 1.00 13.85 H new ATOM 775 N ILE A 98 1.350 30.538 17.666 1.00 15.33 N ATOM 776 CA ILE A 98 2.013 31.790 17.961 1.00 17.05 C ATOM 777 C ILE A 98 2.725 32.421 16.757 1.00 19.28 C ATOM 778 O ILE A 98 2.383 33.530 16.331 1.00 22.34 O ATOM 779 CB ILE A 98 2.999 31.574 19.143 1.00 18.80 C ATOM 780 CG1 ILE A 98 2.209 31.228 20.414 1.00 18.56 C ATOM 781 CG2 ILE A 98 3.874 32.795 19.346 1.00 19.96 C ATOM 782 CD1 ILE A 98 3.064 30.934 21.615 1.00 14.28 C ATOM 0 H ILE A 98 1.827 29.840 17.824 1.00 15.33 H new ATOM 0 HA ILE A 98 1.324 32.428 18.206 1.00 17.05 H new ATOM 0 HB ILE A 98 3.588 30.832 18.936 1.00 18.80 H new ATOM 0 HG12 ILE A 98 1.617 31.967 20.625 1.00 18.56 H new ATOM 0 HG13 ILE A 98 1.648 30.458 20.233 1.00 18.56 H new ATOM 0 HG21 ILE A 98 4.480 32.639 20.087 1.00 19.96 H new ATOM 0 HG22 ILE A 98 4.386 32.964 18.540 1.00 19.96 H new ATOM 0 HG23 ILE A 98 3.316 33.564 19.542 1.00 19.96 H new ATOM 0 HD11 ILE A 98 2.496 30.726 22.373 1.00 14.28 H new ATOM 0 HD12 ILE A 98 3.640 30.177 21.425 1.00 14.28 H new ATOM 0 HD13 ILE A 98 3.608 31.710 21.823 1.00 14.28 H new ATOM 783 N LYS A 99 3.704 31.696 16.220 1.00 20.87 N ATOM 784 CA LYS A 99 4.524 32.130 15.094 1.00 18.88 C ATOM 785 C LYS A 99 4.051 31.664 13.725 1.00 18.77 C ATOM 786 O LYS A 99 4.326 32.308 12.705 1.00 22.05 O ATOM 787 CB LYS A 99 5.945 31.610 15.289 1.00 22.59 C ATOM 788 CG LYS A 99 6.718 32.293 16.369 1.00 26.64 C ATOM 789 CD LYS A 99 6.937 33.726 15.985 1.00 31.82 C ATOM 790 CE LYS A 99 7.798 34.451 16.980 1.00 36.49 C ATOM 791 NZ LYS A 99 7.943 35.879 16.562 1.00 39.61 N ATOM 0 H LYS A 99 3.915 30.914 16.511 1.00 20.87 H new ATOM 0 HA LYS A 99 4.464 33.098 15.094 1.00 18.88 H new ATOM 0 HB2 LYS A 99 5.905 30.661 15.488 1.00 22.59 H new ATOM 0 HB3 LYS A 99 6.428 31.704 14.453 1.00 22.59 H new ATOM 0 HG2 LYS A 99 6.236 32.242 17.209 1.00 26.64 H new ATOM 0 HG3 LYS A 99 7.570 31.849 16.503 1.00 26.64 H new ATOM 0 HD2 LYS A 99 7.353 33.765 15.110 1.00 31.82 H new ATOM 0 HD3 LYS A 99 6.080 34.175 15.912 1.00 31.82 H new ATOM 0 HE2 LYS A 99 7.401 34.401 17.864 1.00 36.49 H new ATOM 0 HE3 LYS A 99 8.670 34.030 17.036 1.00 36.49 H new ATOM 0 HZ1 LYS A 99 8.260 36.357 17.243 1.00 39.61 H new ATOM 0 HZ2 LYS A 99 8.507 35.932 15.875 1.00 39.61 H new ATOM 0 HZ3 LYS A 99 7.149 36.200 16.319 1.00 39.61 H new ATOM 792 N GLY A 100 3.392 30.515 13.683 1.00 14.60 N ATOM 793 CA GLY A 100 2.970 29.985 12.401 1.00 12.43 C ATOM 794 C GLY A 100 4.118 29.200 11.773 1.00 14.01 C ATOM 795 O GLY A 100 5.229 29.110 12.329 1.00 10.06 O ATOM 0 H GLY A 100 3.184 30.038 14.368 1.00 14.60 H new ATOM 0 HA2 GLY A 100 2.197 29.410 12.516 1.00 12.43 H new ATOM 0 HA3 GLY A 100 2.701 30.708 11.814 1.00 12.43 H new ATOM 796 N ILE A 101 3.865 28.623 10.603 1.00 22.19 N ATOM 797 CA ILE A 101 4.884 27.845 9.897 1.00 22.12 C ATOM 798 C ILE A 101 6.104 28.722 9.591 1.00 20.72 C ATOM 799 O ILE A 101 7.209 28.237 9.358 1.00 13.18 O ATOM 800 CB ILE A 101 4.314 27.266 8.585 1.00 16.67 C ATOM 801 CG1 ILE A 101 5.268 26.214 8.012 1.00 15.11 C ATOM 802 CG2 ILE A 101 4.024 28.388 7.593 1.00 15.84 C ATOM 803 CD1 ILE A 101 5.579 25.087 8.985 1.00 16.57 C ATOM 0 H ILE A 101 3.108 28.669 10.198 1.00 22.19 H new ATOM 0 HA ILE A 101 5.156 27.111 10.469 1.00 22.12 H new ATOM 0 HB ILE A 101 3.472 26.821 8.768 1.00 16.67 H new ATOM 0 HG12 ILE A 101 4.879 25.839 7.207 1.00 15.11 H new ATOM 0 HG13 ILE A 101 6.097 26.646 7.752 1.00 15.11 H new ATOM 0 HG21 ILE A 101 3.667 28.011 6.774 1.00 15.84 H new ATOM 0 HG22 ILE A 101 3.376 29.000 7.976 1.00 15.84 H new ATOM 0 HG23 ILE A 101 4.844 28.867 7.397 1.00 15.84 H new ATOM 0 HD11 ILE A 101 6.185 24.456 8.566 1.00 16.57 H new ATOM 0 HD12 ILE A 101 5.994 25.453 9.782 1.00 16.57 H new ATOM 0 HD13 ILE A 101 4.757 24.633 9.228 1.00 16.57 H new ATOM 804 N ASP A 102 5.898 30.027 9.650 1.00 13.34 N ATOM 805 CA ASP A 102 6.949 30.997 9.407 1.00 14.53 C ATOM 806 C ASP A 102 8.168 30.744 10.305 1.00 12.90 C ATOM 807 O ASP A 102 9.292 31.038 9.902 1.00 19.30 O ATOM 808 CB ASP A 102 6.378 32.388 9.603 1.00 30.35 C ATOM 809 CG ASP A 102 5.153 32.624 8.737 1.00 37.22 C ATOM 810 OD1 ASP A 102 5.335 32.821 7.515 1.00 40.10 O ATOM 811 OD2 ASP A 102 4.014 32.577 9.265 1.00 40.75 O ATOM 0 H ASP A 102 5.135 30.378 9.834 1.00 13.34 H new ATOM 0 HA ASP A 102 7.267 30.910 8.495 1.00 14.53 H new ATOM 0 HB2 ASP A 102 6.143 32.512 10.536 1.00 30.35 H new ATOM 0 HB3 ASP A 102 7.056 33.048 9.391 1.00 30.35 H new ATOM 812 N TYR A 103 7.947 30.137 11.476 1.00 10.53 N ATOM 813 CA TYR A 103 9.044 29.795 12.394 1.00 10.66 C ATOM 814 C TYR A 103 10.077 28.892 11.698 1.00 10.15 C ATOM 815 O TYR A 103 11.279 29.037 11.886 1.00 11.40 O ATOM 816 CB TYR A 103 8.515 29.047 13.622 1.00 11.05 C ATOM 817 CG TYR A 103 9.617 28.539 14.534 1.00 13.52 C ATOM 818 CD1 TYR A 103 10.205 29.379 15.481 1.00 14.04 C ATOM 819 CD2 TYR A 103 10.094 27.226 14.432 1.00 12.48 C ATOM 820 CE1 TYR A 103 11.241 28.924 16.300 1.00 15.00 C ATOM 821 CE2 TYR A 103 11.127 26.767 15.243 1.00 12.89 C ATOM 822 CZ TYR A 103 11.698 27.621 16.171 1.00 13.14 C ATOM 823 OH TYR A 103 12.757 27.213 16.945 1.00 13.89 O ATOM 0 H TYR A 103 7.166 29.914 11.759 1.00 10.53 H new ATOM 0 HA TYR A 103 9.459 30.628 12.666 1.00 10.66 H new ATOM 0 HB2 TYR A 103 7.932 29.636 14.126 1.00 11.05 H new ATOM 0 HB3 TYR A 103 7.975 28.297 13.328 1.00 11.05 H new ATOM 0 HD1 TYR A 103 9.903 30.254 15.568 1.00 14.04 H new ATOM 0 HD2 TYR A 103 9.713 26.650 13.810 1.00 12.48 H new ATOM 0 HE1 TYR A 103 11.623 29.493 16.929 1.00 15.00 H new ATOM 0 HE2 TYR A 103 11.432 25.892 15.162 1.00 12.89 H new ATOM 0 HH TYR A 103 13.062 26.490 16.645 1.00 13.89 H new ATOM 824 N TRP A 104 9.594 27.942 10.911 1.00 12.39 N ATOM 825 CA TRP A 104 10.476 27.028 10.210 1.00 12.62 C ATOM 826 C TRP A 104 10.931 27.543 8.847 1.00 13.20 C ATOM 827 O TRP A 104 12.109 27.459 8.511 1.00 14.42 O ATOM 828 CB TRP A 104 9.796 25.667 10.056 1.00 9.73 C ATOM 829 CG TRP A 104 9.594 24.978 11.346 1.00 10.23 C ATOM 830 CD1 TRP A 104 10.484 24.164 11.983 1.00 10.81 C ATOM 831 CD2 TRP A 104 8.466 25.096 12.222 1.00 11.67 C ATOM 832 NE1 TRP A 104 9.987 23.777 13.203 1.00 11.84 N ATOM 833 CE2 TRP A 104 8.748 24.341 13.382 1.00 11.99 C ATOM 834 CE3 TRP A 104 7.243 25.788 12.144 1.00 11.15 C ATOM 835 CZ2 TRP A 104 7.861 24.245 14.463 1.00 12.82 C ATOM 836 CZ3 TRP A 104 6.360 25.697 13.221 1.00 11.92 C ATOM 837 CH2 TRP A 104 6.677 24.931 14.365 1.00 9.55 C ATOM 0 H TRP A 104 8.756 27.811 10.770 1.00 12.39 H new ATOM 0 HA TRP A 104 11.277 26.946 10.752 1.00 12.62 H new ATOM 0 HB2 TRP A 104 8.938 25.787 9.620 1.00 9.73 H new ATOM 0 HB3 TRP A 104 10.333 25.106 9.475 1.00 9.73 H new ATOM 0 HD1 TRP A 104 11.310 23.908 11.640 1.00 10.81 H new ATOM 0 HE1 TRP A 104 10.387 23.264 13.765 1.00 11.84 H new ATOM 0 HE3 TRP A 104 7.029 26.293 11.393 1.00 11.15 H new ATOM 0 HZ2 TRP A 104 8.066 23.738 15.215 1.00 12.82 H new ATOM 0 HZ3 TRP A 104 5.548 26.149 13.185 1.00 11.92 H new ATOM 0 HH2 TRP A 104 6.069 24.891 15.068 1.00 9.55 H new ATOM 838 N LEU A 105 10.010 28.098 8.072 1.00 14.18 N ATOM 839 CA LEU A 105 10.360 28.574 6.743 1.00 14.00 C ATOM 840 C LEU A 105 11.302 29.771 6.761 1.00 16.12 C ATOM 841 O LEU A 105 12.172 29.889 5.898 1.00 18.45 O ATOM 842 CB LEU A 105 9.098 28.869 5.942 1.00 15.17 C ATOM 843 CG LEU A 105 8.176 27.664 5.730 1.00 15.05 C ATOM 844 CD1 LEU A 105 6.931 28.097 4.983 1.00 19.02 C ATOM 845 CD2 LEU A 105 8.899 26.559 4.969 1.00 16.07 C ATOM 0 H LEU A 105 9.186 28.208 8.293 1.00 14.18 H new ATOM 0 HA LEU A 105 10.852 27.861 6.306 1.00 14.00 H new ATOM 0 HB2 LEU A 105 8.599 29.567 6.394 1.00 15.17 H new ATOM 0 HB3 LEU A 105 9.355 29.220 5.075 1.00 15.17 H new ATOM 0 HG LEU A 105 7.918 27.312 6.596 1.00 15.05 H new ATOM 0 HD11 LEU A 105 6.350 27.332 4.851 1.00 19.02 H new ATOM 0 HD12 LEU A 105 6.463 28.773 5.498 1.00 19.02 H new ATOM 0 HD13 LEU A 105 7.182 28.465 4.121 1.00 19.02 H new ATOM 0 HD21 LEU A 105 8.300 25.806 4.845 1.00 16.07 H new ATOM 0 HD22 LEU A 105 9.181 26.893 4.103 1.00 16.07 H new ATOM 0 HD23 LEU A 105 9.676 26.273 5.474 1.00 16.07 H new ATOM 846 N ALA A 106 11.115 30.667 7.729 1.00 14.26 N ATOM 847 CA ALA A 106 11.954 31.847 7.871 1.00 13.97 C ATOM 848 C ALA A 106 12.108 32.636 6.578 1.00 13.86 C ATOM 849 O ALA A 106 13.209 33.026 6.211 1.00 14.06 O ATOM 850 CB ALA A 106 13.332 31.463 8.427 1.00 13.31 C ATOM 0 H ALA A 106 10.495 30.604 8.322 1.00 14.26 H new ATOM 0 HA ALA A 106 11.500 32.431 8.499 1.00 13.97 H new ATOM 0 HB1 ALA A 106 13.879 32.259 8.516 1.00 13.31 H new ATOM 0 HB2 ALA A 106 13.226 31.046 9.296 1.00 13.31 H new ATOM 0 HB3 ALA A 106 13.764 30.841 7.821 1.00 13.31 H new ATOM 851 N HIS A 107 10.993 32.871 5.887 1.00 12.83 N ATOM 852 CA HIS A 107 10.980 33.645 4.643 1.00 12.66 C ATOM 853 C HIS A 107 11.816 33.056 3.516 1.00 14.39 C ATOM 854 O HIS A 107 12.246 33.778 2.619 1.00 19.49 O ATOM 855 CB HIS A 107 11.415 35.096 4.897 1.00 15.29 C ATOM 856 CG HIS A 107 10.741 35.724 6.076 1.00 14.25 C ATOM 857 ND1 HIS A 107 9.412 36.080 6.070 1.00 18.12 N ATOM 858 CD2 HIS A 107 11.200 36.017 7.317 1.00 15.63 C ATOM 859 CE1 HIS A 107 9.077 36.565 7.252 1.00 17.57 C ATOM 860 NE2 HIS A 107 10.146 36.537 8.028 1.00 17.41 N ATOM 0 H HIS A 107 10.218 32.585 6.127 1.00 12.83 H new ATOM 0 HA HIS A 107 10.058 33.613 4.343 1.00 12.66 H new ATOM 0 HB2 HIS A 107 12.375 35.119 5.032 1.00 15.29 H new ATOM 0 HB3 HIS A 107 11.227 35.625 4.106 1.00 15.29 H new ATOM 0 HD2 HIS A 107 12.067 35.890 7.629 1.00 15.63 H new ATOM 0 HE1 HIS A 107 8.234 36.873 7.496 1.00 17.57 H new ATOM 0 HE2 HIS A 107 10.177 36.801 8.846 1.00 17.41 H new ATOM 861 N LYS A 108 12.054 31.751 3.555 1.00 16.67 N ATOM 862 CA LYS A 108 12.825 31.088 2.506 1.00 16.39 C ATOM 863 C LYS A 108 11.854 30.352 1.601 1.00 15.83 C ATOM 864 O LYS A 108 10.711 30.114 1.982 1.00 19.05 O ATOM 865 CB LYS A 108 13.816 30.096 3.097 1.00 24.96 C ATOM 866 CG LYS A 108 14.836 30.711 4.013 1.00 32.10 C ATOM 867 CD LYS A 108 15.859 29.667 4.407 1.00 39.93 C ATOM 868 CE LYS A 108 16.750 30.143 5.537 1.00 44.68 C ATOM 869 NZ LYS A 108 17.807 29.126 5.832 1.00 51.26 N ATOM 0 H LYS A 108 11.778 31.229 4.180 1.00 16.67 H new ATOM 0 HA LYS A 108 13.327 31.753 2.009 1.00 16.39 H new ATOM 0 HB2 LYS A 108 13.325 29.417 3.586 1.00 24.96 H new ATOM 0 HB3 LYS A 108 14.277 29.645 2.372 1.00 24.96 H new ATOM 0 HG2 LYS A 108 15.274 31.456 3.571 1.00 32.10 H new ATOM 0 HG3 LYS A 108 14.401 31.066 4.804 1.00 32.10 H new ATOM 0 HD2 LYS A 108 15.403 28.854 4.676 1.00 39.93 H new ATOM 0 HD3 LYS A 108 16.406 29.444 3.637 1.00 39.93 H new ATOM 0 HE2 LYS A 108 17.163 30.987 5.297 1.00 44.68 H new ATOM 0 HE3 LYS A 108 16.217 30.304 6.331 1.00 44.68 H new ATOM 0 HZ1 LYS A 108 18.323 29.417 6.496 1.00 51.26 H new ATOM 0 HZ2 LYS A 108 17.423 28.359 6.069 1.00 51.26 H new ATOM 0 HZ3 LYS A 108 18.305 28.996 5.106 1.00 51.26 H new ATOM 870 N PRO A 109 12.310 29.961 0.400 1.00 16.27 N ATOM 871 CA PRO A 109 11.462 29.250 -0.562 1.00 17.74 C ATOM 872 C PRO A 109 11.459 27.726 -0.493 1.00 16.62 C ATOM 873 O PRO A 109 10.890 27.062 -1.366 1.00 20.49 O ATOM 874 CB PRO A 109 12.022 29.733 -1.898 1.00 18.40 C ATOM 875 CG PRO A 109 13.483 29.802 -1.616 1.00 17.26 C ATOM 876 CD PRO A 109 13.549 30.435 -0.249 1.00 17.63 C ATOM 0 HA PRO A 109 10.528 29.446 -0.390 1.00 17.74 H new ATOM 0 HB2 PRO A 109 11.820 29.117 -2.620 1.00 18.40 H new ATOM 0 HB3 PRO A 109 11.660 30.596 -2.152 1.00 18.40 H new ATOM 0 HG2 PRO A 109 13.890 28.921 -1.622 1.00 17.26 H new ATOM 0 HG3 PRO A 109 13.950 30.334 -2.279 1.00 17.26 H new ATOM 0 HD2 PRO A 109 14.339 30.154 0.238 1.00 17.63 H new ATOM 0 HD3 PRO A 109 13.578 31.403 -0.303 1.00 17.63 H new ATOM 877 N LEU A 110 12.100 27.153 0.512 1.00 16.50 N ATOM 878 CA LEU A 110 12.154 25.694 0.592 1.00 14.24 C ATOM 879 C LEU A 110 10.776 25.056 0.749 1.00 12.40 C ATOM 880 O LEU A 110 9.859 25.653 1.302 1.00 10.69 O ATOM 881 CB LEU A 110 13.051 25.228 1.745 1.00 17.78 C ATOM 882 CG LEU A 110 12.432 25.194 3.148 1.00 16.72 C ATOM 883 CD1 LEU A 110 13.242 24.295 4.033 1.00 19.44 C ATOM 884 CD2 LEU A 110 12.314 26.594 3.728 1.00 19.76 C ATOM 0 H LEU A 110 12.502 27.573 1.145 1.00 16.50 H new ATOM 0 HA LEU A 110 12.529 25.402 -0.254 1.00 14.24 H new ATOM 0 HB2 LEU A 110 13.370 24.336 1.536 1.00 17.78 H new ATOM 0 HB3 LEU A 110 13.828 25.808 1.774 1.00 17.78 H new ATOM 0 HG LEU A 110 11.532 24.837 3.089 1.00 16.72 H new ATOM 0 HD11 LEU A 110 12.850 24.274 4.920 1.00 19.44 H new ATOM 0 HD12 LEU A 110 13.251 23.398 3.663 1.00 19.44 H new ATOM 0 HD13 LEU A 110 14.151 24.630 4.090 1.00 19.44 H new ATOM 0 HD21 LEU A 110 11.921 26.546 4.613 1.00 19.76 H new ATOM 0 HD22 LEU A 110 13.195 26.995 3.788 1.00 19.76 H new ATOM 0 HD23 LEU A 110 11.751 27.136 3.154 1.00 19.76 H new ATOM 885 N CYS A 111 10.639 23.850 0.213 1.00 13.48 N ATOM 886 CA CYS A 111 9.405 23.087 0.324 1.00 14.09 C ATOM 887 C CYS A 111 8.169 23.769 -0.241 1.00 16.60 C ATOM 888 O CYS A 111 7.094 23.691 0.350 1.00 15.98 O ATOM 889 CB CYS A 111 9.185 22.716 1.792 1.00 11.53 C ATOM 890 SG CYS A 111 10.616 21.809 2.444 1.00 8.59 S ATOM 0 H CYS A 111 11.261 23.450 -0.226 1.00 13.48 H new ATOM 0 HA CYS A 111 9.522 22.298 -0.228 1.00 14.09 H new ATOM 0 HB2 CYS A 111 9.039 23.520 2.315 1.00 11.53 H new ATOM 0 HB3 CYS A 111 8.386 22.173 1.877 1.00 11.53 H new ATOM 891 N SER A 112 8.309 24.382 -1.413 1.00 19.99 N ATOM 892 CA SER A 112 7.185 25.066 -2.046 1.00 23.53 C ATOM 893 C SER A 112 6.696 24.337 -3.291 1.00 23.77 C ATOM 894 O SER A 112 5.528 24.440 -3.646 1.00 31.48 O ATOM 895 CB SER A 112 7.556 26.504 -2.403 1.00 27.32 C ATOM 896 OG SER A 112 8.671 26.526 -3.271 1.00 31.70 O ATOM 0 H SER A 112 9.045 24.414 -1.857 1.00 19.99 H new ATOM 0 HA SER A 112 6.461 25.072 -1.400 1.00 23.53 H new ATOM 0 HB2 SER A 112 6.801 26.943 -2.826 1.00 27.32 H new ATOM 0 HB3 SER A 112 7.758 27.002 -1.595 1.00 27.32 H new ATOM 0 HG SER A 112 9.370 26.661 -2.826 1.00 31.70 H new ATOM 897 N ASP A 113 7.576 23.567 -3.919 1.00 20.43 N ATOM 898 CA ASP A 113 7.231 22.844 -5.141 1.00 21.27 C ATOM 899 C ASP A 113 7.446 21.330 -5.056 1.00 19.87 C ATOM 900 O ASP A 113 8.228 20.836 -4.239 1.00 28.02 O ATOM 901 CB ASP A 113 8.034 23.392 -6.333 1.00 36.64 C ATOM 902 CG ASP A 113 7.770 24.869 -6.595 1.00 41.64 C ATOM 903 OD1 ASP A 113 6.618 25.226 -6.939 1.00 44.35 O ATOM 904 OD2 ASP A 113 8.723 25.673 -6.460 1.00 46.13 O ATOM 0 H ASP A 113 8.385 23.448 -3.653 1.00 20.43 H new ATOM 0 HA ASP A 113 6.280 22.989 -5.265 1.00 21.27 H new ATOM 0 HB2 ASP A 113 8.981 23.262 -6.167 1.00 36.64 H new ATOM 0 HB3 ASP A 113 7.813 22.882 -7.128 1.00 36.64 H new ATOM 905 N LYS A 114 6.745 20.610 -5.931 1.00 16.90 N ATOM 906 CA LYS A 114 6.817 19.157 -6.028 1.00 18.08 C ATOM 907 C LYS A 114 6.720 18.420 -4.695 1.00 14.28 C ATOM 908 O LYS A 114 7.306 17.353 -4.502 1.00 17.80 O ATOM 909 CB LYS A 114 8.067 18.736 -6.802 1.00 27.61 C ATOM 910 CG LYS A 114 8.071 19.253 -8.236 1.00 35.22 C ATOM 911 CD LYS A 114 8.800 18.308 -9.165 1.00 42.79 C ATOM 912 CE LYS A 114 8.054 16.973 -9.286 1.00 46.53 C ATOM 913 NZ LYS A 114 8.927 15.892 -9.855 1.00 51.73 N ATOM 0 H LYS A 114 6.202 20.963 -6.497 1.00 16.90 H new ATOM 0 HA LYS A 114 6.023 18.888 -6.517 1.00 18.08 H new ATOM 0 HB2 LYS A 114 8.855 19.065 -6.341 1.00 27.61 H new ATOM 0 HB3 LYS A 114 8.127 17.768 -6.811 1.00 27.61 H new ATOM 0 HG2 LYS A 114 7.158 19.369 -8.542 1.00 35.22 H new ATOM 0 HG3 LYS A 114 8.493 20.126 -8.265 1.00 35.22 H new ATOM 0 HD2 LYS A 114 8.888 18.714 -10.042 1.00 42.79 H new ATOM 0 HD3 LYS A 114 9.698 18.152 -8.834 1.00 42.79 H new ATOM 0 HE2 LYS A 114 7.733 16.702 -8.412 1.00 46.53 H new ATOM 0 HE3 LYS A 114 7.274 17.089 -9.851 1.00 46.53 H new ATOM 0 HZ1 LYS A 114 8.490 15.469 -10.505 1.00 51.73 H new ATOM 0 HZ2 LYS A 114 9.671 16.253 -10.184 1.00 51.73 H new ATOM 0 HZ3 LYS A 114 9.138 15.312 -9.214 1.00 51.73 H new ATOM 914 N LEU A 115 5.900 18.959 -3.805 1.00 12.90 N ATOM 915 CA LEU A 115 5.708 18.371 -2.497 1.00 11.68 C ATOM 916 C LEU A 115 5.211 16.944 -2.518 1.00 10.82 C ATOM 917 O LEU A 115 5.411 16.224 -1.555 1.00 12.02 O ATOM 918 CB LEU A 115 4.759 19.232 -1.673 1.00 15.31 C ATOM 919 CG LEU A 115 5.371 20.556 -1.230 1.00 16.16 C ATOM 920 CD1 LEU A 115 4.435 21.255 -0.277 1.00 17.81 C ATOM 921 CD2 LEU A 115 6.703 20.287 -0.549 1.00 17.20 C ATOM 0 H LEU A 115 5.442 19.673 -3.944 1.00 12.90 H new ATOM 0 HA LEU A 115 6.589 18.342 -2.092 1.00 11.68 H new ATOM 0 HB2 LEU A 115 3.961 19.411 -2.194 1.00 15.31 H new ATOM 0 HB3 LEU A 115 4.480 18.734 -0.889 1.00 15.31 H new ATOM 0 HG LEU A 115 5.514 21.125 -2.002 1.00 16.16 H new ATOM 0 HD11 LEU A 115 4.827 22.097 0.003 1.00 17.81 H new ATOM 0 HD12 LEU A 115 3.589 21.424 -0.720 1.00 17.81 H new ATOM 0 HD13 LEU A 115 4.286 20.694 0.500 1.00 17.81 H new ATOM 0 HD21 LEU A 115 7.097 21.127 -0.265 1.00 17.20 H new ATOM 0 HD22 LEU A 115 6.562 19.718 0.224 1.00 17.20 H new ATOM 0 HD23 LEU A 115 7.301 19.844 -1.171 1.00 17.20 H new ATOM 922 N GLU A 116 4.583 16.514 -3.615 1.00 9.76 N ATOM 923 CA GLU A 116 4.084 15.148 -3.683 1.00 11.64 C ATOM 924 C GLU A 116 5.238 14.141 -3.699 1.00 12.53 C ATOM 925 O GLU A 116 5.049 12.955 -3.414 1.00 15.61 O ATOM 926 CB GLU A 116 3.115 14.938 -4.854 1.00 15.65 C ATOM 927 CG GLU A 116 3.747 14.790 -6.227 1.00 17.94 C ATOM 928 CD GLU A 116 4.237 16.089 -6.834 1.00 20.53 C ATOM 929 OE1 GLU A 116 4.021 17.172 -6.255 1.00 20.39 O ATOM 930 OE2 GLU A 116 4.837 16.019 -7.923 1.00 27.06 O ATOM 0 H GLU A 116 4.440 16.991 -4.316 1.00 9.76 H new ATOM 0 HA GLU A 116 3.569 14.988 -2.877 1.00 11.64 H new ATOM 0 HB2 GLU A 116 2.586 14.145 -4.674 1.00 15.65 H new ATOM 0 HB3 GLU A 116 2.501 15.688 -4.880 1.00 15.65 H new ATOM 0 HG2 GLU A 116 4.493 14.174 -6.163 1.00 17.94 H new ATOM 0 HG3 GLU A 116 3.099 14.389 -6.828 1.00 17.94 H new ATOM 931 N GLN A 117 6.442 14.636 -3.971 1.00 14.04 N ATOM 932 CA GLN A 117 7.642 13.791 -3.954 1.00 16.92 C ATOM 933 C GLN A 117 7.931 13.282 -2.521 1.00 15.55 C ATOM 934 O GLN A 117 8.620 12.277 -2.332 1.00 22.92 O ATOM 935 CB GLN A 117 8.864 14.601 -4.420 1.00 26.80 C ATOM 936 CG GLN A 117 9.135 14.655 -5.931 1.00 34.69 C ATOM 937 CD GLN A 117 10.533 15.242 -6.255 1.00 39.47 C ATOM 938 OE1 GLN A 117 11.553 14.856 -5.656 1.00 41.74 O ATOM 939 NE2 GLN A 117 10.577 16.173 -7.197 1.00 39.90 N ATOM 0 H GLN A 117 6.590 15.460 -4.169 1.00 14.04 H new ATOM 0 HA GLN A 117 7.483 13.040 -4.547 1.00 16.92 H new ATOM 0 HB2 GLN A 117 8.761 15.511 -4.100 1.00 26.80 H new ATOM 0 HB3 GLN A 117 9.651 14.235 -3.986 1.00 26.80 H new ATOM 0 HG2 GLN A 117 9.067 13.761 -6.302 1.00 34.69 H new ATOM 0 HG3 GLN A 117 8.452 15.193 -6.361 1.00 34.69 H new ATOM 0 HE21 GLN A 117 9.854 16.419 -7.593 1.00 39.90 H new ATOM 0 HE22 GLN A 117 11.328 16.532 -7.412 1.00 39.90 H new ATOM 940 N TRP A 118 7.391 13.978 -1.521 1.00 8.68 N ATOM 941 CA TRP A 118 7.639 13.634 -0.132 1.00 9.76 C ATOM 942 C TRP A 118 6.748 12.606 0.535 1.00 11.01 C ATOM 943 O TRP A 118 6.951 12.277 1.705 1.00 19.04 O ATOM 944 CB TRP A 118 7.676 14.902 0.711 1.00 14.00 C ATOM 945 CG TRP A 118 8.779 15.810 0.321 1.00 12.50 C ATOM 946 CD1 TRP A 118 8.716 16.840 -0.573 1.00 8.59 C ATOM 947 CD2 TRP A 118 10.136 15.755 0.777 1.00 10.81 C ATOM 948 NE1 TRP A 118 9.953 17.420 -0.708 1.00 9.53 N ATOM 949 CE2 TRP A 118 10.843 16.779 0.107 1.00 11.69 C ATOM 950 CE3 TRP A 118 10.819 14.931 1.691 1.00 11.32 C ATOM 951 CZ2 TRP A 118 12.210 17.008 0.315 1.00 11.56 C ATOM 952 CZ3 TRP A 118 12.177 15.161 1.902 1.00 9.47 C ATOM 953 CH2 TRP A 118 12.857 16.196 1.215 1.00 11.86 C ATOM 0 H TRP A 118 6.875 14.657 -1.632 1.00 8.68 H new ATOM 0 HA TRP A 118 8.494 13.179 -0.175 1.00 9.76 H new ATOM 0 HB2 TRP A 118 6.830 15.369 0.624 1.00 14.00 H new ATOM 0 HB3 TRP A 118 7.773 14.663 1.646 1.00 14.00 H new ATOM 0 HD1 TRP A 118 7.948 17.109 -1.024 1.00 8.59 H new ATOM 0 HE1 TRP A 118 10.139 18.082 -1.224 1.00 9.53 H new ATOM 0 HE3 TRP A 118 10.375 14.250 2.143 1.00 11.32 H new ATOM 0 HZ2 TRP A 118 12.661 17.683 -0.138 1.00 11.56 H new ATOM 0 HZ3 TRP A 118 12.644 14.627 2.503 1.00 9.47 H new ATOM 0 HH2 TRP A 118 13.763 16.329 1.377 1.00 11.86 H new ATOM 954 N TYR A 119 5.745 12.116 -0.172 1.00 13.08 N ATOM 955 CA TYR A 119 4.882 11.093 0.403 1.00 14.37 C ATOM 956 C TYR A 119 5.653 9.792 0.596 1.00 17.20 C ATOM 957 O TYR A 119 6.570 9.493 -0.168 1.00 18.21 O ATOM 958 CB TYR A 119 3.691 10.842 -0.506 1.00 13.68 C ATOM 959 CG TYR A 119 2.615 11.880 -0.370 1.00 12.95 C ATOM 960 CD1 TYR A 119 1.968 12.077 0.855 1.00 13.11 C ATOM 961 CD2 TYR A 119 2.213 12.647 -1.471 1.00 11.44 C ATOM 962 CE1 TYR A 119 0.937 13.004 0.974 1.00 12.75 C ATOM 963 CE2 TYR A 119 1.181 13.576 -1.357 1.00 10.75 C ATOM 964 CZ TYR A 119 0.553 13.742 -0.139 1.00 10.90 C ATOM 965 OH TYR A 119 -0.510 14.590 -0.044 1.00 13.10 O ATOM 0 H TYR A 119 5.546 12.355 -0.974 1.00 13.08 H new ATOM 0 HA TYR A 119 4.569 11.408 1.266 1.00 14.37 H new ATOM 0 HB2 TYR A 119 3.994 10.817 -1.427 1.00 13.68 H new ATOM 0 HB3 TYR A 119 3.318 9.969 -0.307 1.00 13.68 H new ATOM 0 HD1 TYR A 119 2.230 11.583 1.598 1.00 13.11 H new ATOM 0 HD2 TYR A 119 2.641 12.535 -2.289 1.00 11.44 H new ATOM 0 HE1 TYR A 119 0.509 13.128 1.790 1.00 12.75 H new ATOM 0 HE2 TYR A 119 0.918 14.079 -2.094 1.00 10.75 H new ATOM 0 HH TYR A 119 -0.632 14.971 -0.783 1.00 13.10 H new ATOM 966 N CYS A 120 5.276 9.009 1.602 1.00 19.19 N ATOM 967 CA CYS A 120 5.950 7.743 1.855 1.00 24.92 C ATOM 968 C CYS A 120 5.580 6.771 0.755 1.00 31.33 C ATOM 969 O CYS A 120 6.443 6.093 0.186 1.00 40.58 O ATOM 970 CB CYS A 120 5.577 7.172 3.222 1.00 26.57 C ATOM 971 SG CYS A 120 5.988 5.409 3.371 1.00 23.93 S ATOM 0 H CYS A 120 4.636 9.192 2.146 1.00 19.19 H new ATOM 0 HA CYS A 120 6.909 7.891 1.861 1.00 24.92 H new ATOM 0 HB2 CYS A 120 6.040 7.669 3.915 1.00 26.57 H new ATOM 0 HB3 CYS A 120 4.626 7.294 3.372 1.00 26.57 H new ATOM 972 N GLU A 121 4.293 6.700 0.454 1.00 29.06 N ATOM 973 CA GLU A 121 3.806 5.831 -0.613 1.00 37.92 C ATOM 974 C GLU A 121 2.427 6.384 -0.897 1.00 41.47 C ATOM 975 O GLU A 121 2.175 6.976 -1.950 1.00 87.43 O ATOM 976 CB GLU A 121 3.712 4.370 -0.152 1.00 83.40 C ATOM 977 CG GLU A 121 4.451 3.383 -1.047 1.00 88.11 C ATOM 978 CD GLU A 121 5.887 3.156 -0.606 1.00 90.43 C ATOM 979 OE1 GLU A 121 6.081 2.433 0.391 1.00 92.57 O ATOM 980 OE2 GLU A 121 6.818 3.694 -1.245 1.00 91.59 O ATOM 0 H GLU A 121 3.679 7.148 0.856 1.00 29.06 H new ATOM 0 HA GLU A 121 4.392 5.823 -1.386 1.00 37.92 H new ATOM 0 HB2 GLU A 121 4.066 4.302 0.748 1.00 83.40 H new ATOM 0 HB3 GLU A 121 2.777 4.115 -0.109 1.00 83.40 H new ATOM 0 HG2 GLU A 121 3.979 2.536 -1.047 1.00 88.11 H new ATOM 0 HG3 GLU A 121 4.445 3.712 -1.960 1.00 88.11 H new ATOM 981 N ALA A 122 1.544 6.199 0.079 1.00 89.42 N ATOM 982 CA ALA A 122 0.188 6.709 0.004 1.00 90.70 C ATOM 983 C ALA A 122 0.352 8.099 0.589 1.00 91.08 C ATOM 984 O ALA A 122 0.413 9.091 -0.141 1.00 61.78 O ATOM 985 CB ALA A 122 -0.756 5.863 0.871 1.00 60.68 C ATOM 0 H ALA A 122 1.719 5.772 0.805 1.00 89.42 H new ATOM 0 HA ALA A 122 -0.193 6.697 -0.888 1.00 90.70 H new ATOM 0 HB1 ALA A 122 -1.657 6.217 0.809 1.00 60.68 H new ATOM 0 HB2 ALA A 122 -0.748 4.945 0.558 1.00 60.68 H new ATOM 0 HB3 ALA A 122 -0.460 5.892 1.794 1.00 60.68 H new ATOM 986 N GLN A 123 0.537 8.151 1.901 1.00 86.88 N ATOM 987 CA GLN A 123 0.727 9.406 2.612 1.00 85.87 C ATOM 988 C GLN A 123 1.902 9.169 3.586 1.00 87.14 C ATOM 989 O GLN A 123 3.007 9.704 3.337 1.00 52.55 O ATOM 990 CB GLN A 123 -0.580 9.801 3.342 1.00 50.00 C ATOM 991 CG GLN A 123 -1.251 11.125 2.857 1.00 44.58 C ATOM 992 CD GLN A 123 -2.561 10.979 2.024 1.00 40.55 C ATOM 993 OE1 GLN A 123 -3.032 9.879 1.697 1.00 35.44 O ATOM 994 NE2 GLN A 123 -3.133 12.120 1.671 1.00 36.13 N ATOM 995 OXT GLN A 123 1.738 8.359 4.525 1.00 55.65 O ATOM 0 H GLN A 123 0.556 7.455 2.406 1.00 86.88 H new ATOM 0 HA GLN A 123 0.934 10.144 2.017 1.00 85.87 H new ATOM 0 HB2 GLN A 123 -1.219 9.078 3.241 1.00 50.00 H new ATOM 0 HB3 GLN A 123 -0.390 9.882 4.290 1.00 50.00 H new ATOM 0 HG2 GLN A 123 -1.446 11.669 3.636 1.00 44.58 H new ATOM 0 HG3 GLN A 123 -0.605 11.614 2.324 1.00 44.58 H new ATOM 0 HE21 GLN A 123 -2.784 12.868 1.912 1.00 36.13 H new ATOM 0 HE22 GLN A 123 -3.853 12.113 1.201 1.00 36.13 H new TER 996 GLN A 123 HETATM 997 CA CA A 124 10.134 14.080 22.848 1.00 8.31 CA HETATM 998 O HOH A 125 13.536 11.435 2.072 1.00 45.47 O HETATM 999 O HOH A 126 13.696 7.926 4.056 1.00 28.43 O HETATM 1000 O HOH A 127 0.951 12.226 15.751 1.00 21.93 O HETATM 1001 O HOH A 128 1.224 29.219 9.733 1.00 35.64 O HETATM 1002 O HOH A 129 -1.518 16.275 4.901 1.00 21.62 O HETATM 1003 O HOH A 130 13.018 15.486 18.173 1.00 11.78 O HETATM 1004 O HOH A 131 11.724 14.209 21.149 1.00 8.64 O HETATM 1005 O HOH A 132 15.415 25.634 11.268 1.00 35.40 O HETATM 1006 O HOH A 133 11.905 18.920 18.129 1.00 6.91 O HETATM 1007 O HOH A 134 16.871 28.228 12.332 1.00 43.13 O HETATM 1008 O HOH A 135 17.091 27.894 27.791 1.00 16.94 O HETATM 1009 O HOH A 136 12.408 5.111 11.535 1.00 33.75 O HETATM 1010 O HOH A 137 17.237 7.537 19.643 1.00 44.82 O HETATM 1011 O HOH A 138 20.166 20.768 8.392 1.00 47.31 O HETATM 1012 O HOH A 139 16.581 10.162 20.372 1.00 25.77 O HETATM 1013 O HOH A 140 15.308 29.929 16.273 1.00 41.66 O HETATM 1014 O HOH A 141 17.228 20.200 29.175 1.00 24.05 O HETATM 1015 O HOH A 142 8.046 32.517 31.044 1.00 19.48 O HETATM 1016 O HOH A 143 15.122 13.321 27.374 1.00 17.63 O HETATM 1017 O HOH A 144 9.563 12.996 24.956 1.00 21.76 O HETATM 1018 O HOH A 145 0.709 21.236 11.082 1.00 17.17 O HETATM 1019 O HOH A 146 21.825 26.969 24.785 1.00 39.29 O HETATM 1020 O HOH A 147 3.652 19.711 -7.179 1.00 22.47 O HETATM 1021 O HOH A 148 8.923 6.963 -0.432 1.00 47.74 O HETATM 1022 O HOH A 149 19.165 23.544 10.149 1.00 40.35 O HETATM 1023 O HOH A 150 18.008 24.768 12.341 1.00 30.54 O HETATM 1024 O HOH A 151 27.830 30.613 30.400 1.00 64.42 O HETATM 1025 O HOH A 152 15.467 33.527 1.040 1.00 52.06 O HETATM 1026 O HOH A 153 5.301 22.165 -7.868 1.00 30.81 O HETATM 1027 O HOH A 154 13.028 11.568 27.824 1.00 44.69 O HETATM 1028 O HOH A 155 10.010 19.543 31.046 1.00 18.65 O HETATM 1029 O HOH A 156 7.013 19.420 30.468 1.00 21.77 O HETATM 1030 O HOH A 157 20.664 34.166 28.281 1.00 39.20 O HETATM 1031 O HOH A 158 15.635 22.046 32.131 1.00 27.11 O HETATM 1032 O HOH A 159 19.195 26.590 34.112 1.00 41.21 O HETATM 1033 O HOH A 160 10.115 23.664 31.983 1.00 26.28 O HETATM 1034 O HOH A 161 0.579 27.734 24.201 1.00 52.93 O HETATM 1035 O HOH A 162 -0.621 31.124 13.377 1.00 50.61 O HETATM 1036 O HOH A 163 1.465 34.084 13.428 1.00 44.82 O HETATM 1037 O HOH A 164 5.106 36.389 15.904 1.00 38.97 O HETATM 1038 O HOH A 165 13.398 30.696 13.237 1.00 53.13 O HETATM 1039 O HOH A 166 9.904 19.719 -2.379 1.00 27.68 O HETATM 1040 O HOH A 167 11.103 17.549 -4.293 1.00 44.14 O HETATM 1041 O HOH A 168 13.694 3.721 19.121 1.00 60.16 O HETATM 1042 O HOH A 169 25.822 23.819 15.561 1.00 36.98 O HETATM 1043 O HOH A 170 9.075 35.179 21.066 1.00 48.33 O HETATM 1044 O HOH A 171 -4.249 19.690 18.880 1.00 25.72 O HETATM 1045 O HOH A 172 -1.620 26.400 21.821 1.00 46.63 O HETATM 1046 O HOH A 173 12.948 26.017 -3.490 1.00 44.69 O HETATM 1047 O HOH A 174 10.726 23.683 -2.822 1.00 46.61 O HETATM 1048 O HOH A 175 10.999 6.096 3.952 1.00 21.52 O HETATM 1049 O HOH A 176 -3.982 18.119 13.138 1.00 41.40 O HETATM 1050 O HOH A 177 20.721 19.906 11.890 1.00 54.91 O HETATM 1051 O HOH A 178 20.966 14.873 10.313 1.00 37.41 O HETATM 1052 O HOH A 179 18.788 5.076 18.229 1.00 35.16 O HETATM 1053 O HOH A 180 -5.864 23.449 12.478 1.00 46.44 O HETATM 1054 O HOH A 181 23.444 32.221 13.964 1.00 52.51 O HETATM 1055 O HOH A 182 -0.396 28.777 21.509 1.00 52.85 O HETATM 1056 O HOH A 183 -2.335 28.070 25.295 1.00 55.53 O HETATM 1057 O HOH A 184 9.573 37.110 11.094 1.00 52.74 O HETATM 1058 O HOH A 185 3.845 20.812 -4.411 1.00 22.09 O HETATM 1059 O HOH A 186 -0.167 22.267 21.837 1.00 23.09 O HETATM 1060 O HOH A 187 4.522 25.703 34.547 1.00 35.14 O HETATM 1061 O HOH A 188 8.331 39.330 13.579 1.00 59.18 O HETATM 1062 O HOH A 189 -4.700 29.881 24.862 1.00 67.01 O HETATM 1063 O HOH A 190 22.160 31.477 23.745 1.00 38.59 O HETATM 1064 O HOH A 191 21.408 10.257 13.026 1.00 47.47 O HETATM 1065 O HOH A 192 1.754 2.075 6.085 1.00 53.22 O HETATM 1066 O HOH A 193 17.710 34.289 26.217 1.00 31.42 O HETATM 1067 O HOH A 194 8.348 11.092 26.371 1.00 26.73 O HETATM 1068 O HOH A 195 3.787 26.476 -4.374 1.00 48.01 O HETATM 1069 O HOH A 196 3.545 10.673 -4.656 1.00 40.57 O HETATM 1070 O HOH A 197 12.057 35.878 25.142 1.00 20.00 O CONECT 48 971 CONECT 225 890 CONECT 497 615 CONECT 587 725 CONECT 615 497 CONECT 627 997 CONECT 655 997 CONECT 668 997 CONECT 694 997 CONECT 702 997 CONECT 725 587 CONECT 890 225 CONECT 971 48 CONECT 997 627 655 668 694 CONECT 997 702 1004 1017 CONECT 1004 997 CONECT 1017 997 END