HEADER PLANT PROTEIN 10-SEP-01 1JXY TITLE CRAMBIN MIXED SEQUENCE FORM AT 220 K. PROTEIN/WATER TITLE 2 SUBSTATES COMPND MOL_ID: 1; COMPND 2 MOLECULE: CRAMBIN; COMPND 3 CHAIN: A SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CRAMBE HISPANICA SUBSP. ABYSSINICA; SOURCE 3 ORGANISM_TAXID: 3721; SOURCE 4 STRAIN: SUBSP. ABYSSINICA KEYWDS WATER, SUBSTATE, FUNCTION, PLANT PROTEIN EXPDTA X-RAY DIFFRACTION AUTHOR M.M.TEETER,A.YAMANO,B.STEC,U.MOHANTY REVDAT 2 24-FEB-09 1JXY 1 VERSN REVDAT 1 31-OCT-01 1JXY 0 JRNL AUTH M.M.TEETER,A.YAMANO,B.STEC,U.MOHANTY JRNL TITL ON THE NATURE OF A GLASSY STATE OF MATTER IN A JRNL TITL 2 HYDRATED PROTEIN: RELATION TO PROTEIN FUNCTION. JRNL REF PROC.NATL.ACAD.SCI.USA V. 98 11242 2001 JRNL REFN ISSN 0027-8424 JRNL PMID 11572978 JRNL DOI 10.1073/PNAS.201404398 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 0.89 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PROLSQ REMARK 3 AUTHORS : KONNERT,HENDRICKSON REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 0.89 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 17.67 REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 96.6 REMARK 3 NUMBER OF REFLECTIONS : 22753 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : DIFFERENCE DENSITY PEAKS REMARK 3 FREE R VALUE TEST SET SELECTION : NULL REMARK 3 R VALUE (WORKING + TEST SET) : 0.145 REMARK 3 R VALUE (WORKING SET) : 0.145 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 REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA. REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL REMARK 3 FREE R VALUE (NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 785 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 6 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 4.09 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 5.04 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) : 0.06 REMARK 3 ESD FROM SIGMAA (A) : NULL REMARK 3 LOW RESOLUTION CUTOFF (A) : 17.67 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA REMARK 3 BOND LENGTH (A) : 0.011 ; 0.020 REMARK 3 ANGLE DISTANCE (A) : 0.032 ; 0.040 REMARK 3 INTRAPLANAR 1-4 DISTANCE (A) : 0.054 ; 0.050 REMARK 3 H-BOND OR METAL COORDINATION (A) : 0.005 ; 0.010 REMARK 3 REMARK 3 PLANE RESTRAINT (A) : 0.009 ; 0.020 REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : 0.055 ; 0.050 REMARK 3 REMARK 3 NON-BONDED CONTACT RESTRAINTS. REMARK 3 SINGLE TORSION (A) : 0.148 ; 0.500 REMARK 3 MULTIPLE TORSION (A) : NULL ; NULL REMARK 3 H-BOND (X...Y) (A) : 0.129 ; 0.500 REMARK 3 H-BOND (X-H...Y) (A) : 0.072 ; 0.500 REMARK 3 REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINTS. REMARK 3 SPECIFIED (DEGREES) : 0.000 ; 15.000 REMARK 3 PLANAR (DEGREES) : 5.000 ; 3.000 REMARK 3 STAGGERED (DEGREES) : 9.500 ; 15.000 REMARK 3 TRANSVERSE (DEGREES) : 14.400; 20.000 REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : 0.118 ; 1.000 REMARK 3 MAIN-CHAIN ANGLE (A**2) : 0.121 ; 1.500 REMARK 3 SIDE-CHAIN BOND (A**2) : 0.145 ; 1.000 REMARK 3 SIDE-CHAIN ANGLE (A**2) : 0.148 ; 1.500 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: OVERALL WEIGHT WAS 1/(SIGDEL) AND REMARK 3 SIGDEL=8-10(SINTH/L-0.166667). WITH PROLSQ, NO RFREE WAS REMARK 3 CALCULATED. ********* STEREOCHEMISTRY REMARKS: BECAUSE REMARK 3 DISCRETELY DISORDERED (MULTIPLE SUBSTATE) PROTEIN RESIDUES REMARK 3 EACH HAVE OCCUPANCY LESS THAN ONE, THEY ARE DIFFICULT TO REMARK 3 ACCURATELY REFINE. THE GEOMETRY CAN BE DISTORTED (IS POORLY REMARK 3 DETERMINED). IN THE CASE OF THR39, THE BACKBONE IS CLEARLY REMARK 3 DISORDERED, WITH VERY SMALL DEVIATIONS BETWEEN SUBSTATES (~0.1 REMARK 3 A), AND THAT WAS NOT INCLUDED IN THE MODEL. HENCE THERE MAY BE REMARK 3 LARGE ERRORS INVOLVING CA. REMARK 4 REMARK 4 1JXY COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-SEP-01. REMARK 100 THE RCSB ID CODE IS RCSB014314. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 21-DEC-90 REMARK 200 TEMPERATURE (KELVIN) : 220.0 REMARK 200 PH : 7.00 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : ROTATING ANODE REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : RIGAKU RU200 REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 REMARK 200 MONOCHROMATOR : MO REMARK 200 OPTICS : COLLIMATOR REMARK 200 REMARK 200 DETECTOR TYPE : DIFFRACTOMETER REMARK 200 DETECTOR MANUFACTURER : RIGAKU AFC-5R REMARK 200 INTENSITY-INTEGRATION SOFTWARE : LEHMANN-LARSEN REMARK 200 DATA SCALING SOFTWARE : TEXSAN REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 27080 REMARK 200 RESOLUTION RANGE HIGH (A) : 0.890 REMARK 200 RESOLUTION RANGE LOW (A) : 17.670 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 74.7 REMARK 200 DATA REDUNDANCY : 1.000 REMARK 200 R MERGE (I) : 0.07900 REMARK 200 R SYM (I) : 0.07900 REMARK 200 FOR THE DATA SET : 7.7000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 0.89 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 0.91 REMARK 200 COMPLETENESS FOR SHELL (%) : 45.0 REMARK 200 DATA REDUNDANCY IN SHELL : 1.00 REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 1.800 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL REMARK 200 SOFTWARE USED: NULL REMARK 200 STARTING MODEL: 1JXX, CRAMBIN MIXED FORM AT 200 K. REMARK 200 REMARK 200 REMARK: VALUES OF F/SIGF ARE GIVEN ABOVE RATHER THAN I/SIGI. REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 30.00 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.40 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: ETHANOL, PH 7.00, VAPOR DIFFUSION, REMARK 280 SITTING DROP, TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,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 0.00000 REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 9.28000 REMARK 290 SMTRY3 2 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 300 REMARK: NOT KNOWN BUT MAY BE MONOMER 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: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 THR A 2 CA THR A 2 CB 0.170 REMARK 500 VAL A 8 N VAL A 8 CA 0.160 REMARK 500 VAL A 8 CA VAL A 8 C -0.174 REMARK 500 SER A 22 CB SER A 22 OG 0.113 REMARK 500 SER A 22 CB SER A 22 OG -0.240 REMARK 500 THR A 30 N THR A 30 CA 0.171 REMARK 500 THR A 30 CA THR A 30 CB 0.173 REMARK 500 THR A 30 CA THR A 30 C -0.197 REMARK 500 ILE A 34 CB ILE A 34 CG1 0.320 REMARK 500 THR A 39 CA THR A 39 CB 0.159 REMARK 500 THR A 39 CA THR A 39 C 0.284 REMARK 500 ASP A 43 N ASP A 43 CA 0.183 REMARK 500 ASP A 43 CA ASP A 43 CB 0.234 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 THR A 2 CA - CB - CG2 ANGL. DEV. = -12.6 DEGREES REMARK 500 VAL A 8 CB - CA - C ANGL. DEV. = 22.6 DEGREES REMARK 500 SER A 22 N - CA - CB ANGL. DEV. = -12.6 DEGREES REMARK 500 SER A 22 CA - CB - OG ANGL. DEV. = -18.0 DEGREES REMARK 500 THR A 30 CB - CA - C ANGL. DEV. = 18.4 DEGREES REMARK 500 THR A 30 N - CA - CB ANGL. DEV. = -12.5 DEGREES REMARK 500 THR A 30 CA - CB - OG1 ANGL. DEV. = -13.8 DEGREES REMARK 500 THR A 30 CA - CB - CG2 ANGL. DEV. = 12.7 DEGREES REMARK 500 THR A 39 N - CA - CB ANGL. DEV. = -15.1 DEGREES REMARK 500 THR A 39 CA - CB - CG2 ANGL. DEV. = -12.5 DEGREES REMARK 500 THR A 39 CA - C - O ANGL. DEV. = 14.4 DEGREES REMARK 500 THR A 39 C - N - CA ANGL. DEV. = -21.4 DEGREES REMARK 500 THR A 39 CA - C - N ANGL. DEV. = -17.4 DEGREES REMARK 500 ASP A 43 N - CA - CB ANGL. DEV. = -21.1 DEGREES REMARK 500 ASP A 43 CB - CG - OD2 ANGL. DEV. = -6.0 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EOH A 66 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1CRN RELATED DB: PDB REMARK 900 CRAMBIN MIXED SEQUENCE ISOFORM AT 293 K REMARK 900 RELATED ID: 1AB1 RELATED DB: PDB REMARK 900 CRAMBIN PURE SER22/ILE25 ISOFORM AT 150 K REMARK 900 RELATED ID: 1CNR RELATED DB: PDB REMARK 900 CRAMBIN PURE PRO22/LEU25 ISOFORM AT 150 K REMARK 900 RELATED ID: 1CBN RELATED DB: PDB REMARK 900 CRAMBIN MIXED SEQUENCE ISOFORM AT 130 K AND 0.83 A REMARK 900 RELATED ID: 1EJG RELATED DB: PDB REMARK 900 CRAMBIN MIXED SEQUENCE ISOFORM AT 100 K AND 0.54 A REMARK 900 RELATED ID: 1JXT RELATED DB: PDB REMARK 900 1JXT IS MIXED SEQUENCE ISOFORM OF CRAMBIN AT 160 K, THE REMARK 900 SAME CRYSTAL. REMARK 900 RELATED ID: 1JXU RELATED DB: PDB REMARK 900 1JXU IS MIXED SEQUENCE ISOFORM OF CRAMBIN AT 240 K, THE REMARK 900 SAME CRYSTAL. REMARK 900 RELATED ID: 1JXW RELATED DB: PDB REMARK 900 1JXW IS MIXED SEQUENCE ISOFORM OF CRAMBIN AT 180 K, THE REMARK 900 SAME CRYSTAL. REMARK 900 RELATED ID: 1JXX RELATED DB: PDB REMARK 900 1JXX IS MIXED SEQUENCE ISOFORM OF CRAMBIN AT 200 K, THE REMARK 900 SAME CRYSTAL. REMARK 999 REMARK 999 SEQUENCE REMARK 999 PRO/SER22:LEU/ILE25 SEQUENCE ISOFORMS ARE MODELLED REMARK 999 AS ALTERNATE CONFORMERS IN COORDINATE RECORDS. REMARK 999 ONLY THE PRO22/LEU25 ISOFORM IS REPRESENTED IN THE REMARK 999 SEQUENCE RECORDS. DBREF 1JXY A 1 46 UNP P01542 CRAM_CRAAB 1 46 SEQADV 1JXY SER A 22 UNP P01542 PRO 22 MICROHETEROGENEITY SEQADV 1JXY ILE A 25 UNP P01542 LEU 25 MICROHETEROGENEITY SEQRES 1 A 46 THR THR CYS CYS PRO SER ILE VAL ALA ARG SER ASN PHE SEQRES 2 A 46 ASN VAL CYS ARG LEU PRO GLY THR SER GLU ALA ILE CYS SEQRES 3 A 46 ALA THR TYR THR GLY CYS ILE ILE ILE PRO GLY ALA THR SEQRES 4 A 46 CYS PRO GLY ASP TYR ALA ASN HET EOH A 66 6 HETNAM EOH ETHANOL FORMUL 2 EOH C2 H6 O HELIX 1 1 SER A 6 LEU A 18 1 13 HELIX 2 2 SER A 22 GLY A 31 1 10 SHEET 1 A 2 THR A 2 CYS A 3 0 SHEET 2 A 2 ILE A 33 ILE A 34 -1 O ILE A 33 N CYS A 3 SSBOND 1 CYS A 3 CYS A 40 1555 1555 2.05 SSBOND 2 CYS A 4 CYS A 32 1555 1555 2.05 SSBOND 3 CYS A 16 CYS A 26 1555 1555 2.06 SITE 1 AC1 2 ILE A 7 ASN A 46 CRYST1 40.880 18.560 22.410 90.00 90.67 90.00 P 1 21 1 2 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 0.024462 0.000000 0.000286 0.00000 SCALE2 0.000000 0.053879 0.000000 0.00000 SCALE3 0.000000 0.000000 0.044626 0.00000 ATOM 1 N THR A 1 16.858 14.053 3.518 1.00 8.84 N ATOM 2 CA THR A 1 16.901 12.798 4.316 1.00 6.25 C ATOM 3 C THR A 1 15.614 12.736 5.075 1.00 5.60 C ATOM 4 O THR A 1 15.139 13.784 5.543 1.00 7.89 O ATOM 5 CB THR A 1 18.071 12.793 5.272 1.00 7.53 C ATOM 6 OG1 THR A 1 19.242 12.891 4.481 1.00 10.79 O ATOM 7 CG2 THR A 1 18.159 11.531 6.124 1.00 10.28 C ATOM 8 H1 THR A 1 17.272 13.943 2.691 1.00 10.25 H ATOM 9 H2 THR A 1 15.955 14.297 3.365 1.00 15.73 H ATOM 10 H3 THR A 1 17.267 14.736 4.004 1.00 32.57 H ATOM 11 HA THR A 1 16.964 12.048 3.663 1.00 6.20 H ATOM 12 HB THR A 1 18.011 13.601 5.879 1.00 8.94 H ATOM 13 HG21 THR A 1 17.438 11.525 6.831 1.00 3.55 H ATOM 14 HG22 THR A 1 17.990 10.743 5.540 1.00 8.85 H ATOM 15 HG23 THR A 1 19.030 11.445 6.549 1.00 9.96 H ATOM 16 N THR A 2 15.046 11.539 5.178 1.00 5.06 N ATOM 17 CA ATHR A 2 13.824 11.392 5.952 0.50 5.41 C ATOM 18 CA BTHR A 2 13.832 11.154 5.974 0.50 5.41 C ATOM 19 C THR A 2 14.140 10.687 7.279 1.00 4.06 C ATOM 20 O THR A 2 14.977 9.784 7.370 1.00 5.61 O ATOM 21 CB ATHR A 2 12.756 10.647 5.139 0.50 6.40 C ATOM 22 CB BTHR A 2 12.943 9.934 5.195 0.50 7.03 C ATOM 23 OG1ATHR A 2 13.366 9.404 4.821 0.50 7.15 O ATOM 24 OG1BTHR A 2 12.727 10.554 3.855 0.50 8.00 O ATOM 25 CG2ATHR A 2 12.338 11.387 3.884 0.50 7.99 C ATOM 26 CG2BTHR A 2 11.573 10.108 5.910 0.50 9.99 C ATOM 27 H ATHR A 2 15.484 10.790 4.920 1.00 6.07 H ATOM 28 HA ATHR A 2 13.448 12.273 6.153 1.00 3.23 H ATOM 29 HB ATHR A 2 11.962 10.487 5.736 0.50 12.37 H ATOM 30 HB BTHR A 2 12.977 8.917 4.945 0.50 7.76 H ATOM 31 HG21ATHR A 2 11.861 12.251 4.109 0.50 3.85 H ATOM 32 HG21BTHR A 2 11.552 9.530 6.729 0.50 2.93 H ATOM 33 HG22ATHR A 2 13.152 11.642 3.369 0.50 4.28 H ATOM 34 HG22BTHR A 2 11.513 11.050 6.198 0.50 4.65 H ATOM 35 HG23ATHR A 2 11.757 10.843 3.316 0.50 14.76 H ATOM 36 HG23BTHR A 2 10.854 9.879 5.305 0.50 4.72 H ATOM 37 N CYS A 3 13.446 11.144 8.312 1.00 3.80 N ATOM 38 CA CYS A 3 13.600 10.648 9.696 1.00 4.52 C ATOM 39 C CYS A 3 12.218 10.394 10.222 1.00 3.84 C ATOM 40 O CYS A 3 11.351 11.253 10.049 1.00 4.99 O ATOM 41 CB CYS A 3 14.315 11.649 10.599 1.00 4.84 C ATOM 42 SG CYS A 3 15.831 12.370 9.910 1.00 5.83 S ATOM 43 H CYS A 3 12.828 11.813 8.221 1.00 4.97 H ATOM 44 HA CYS A 3 14.143 9.850 9.695 1.00 2.53 H ATOM 45 HB2 CYS A 3 13.725 12.401 10.791 1.00 4.35 H ATOM 46 HB3 CYS A 3 14.571 11.233 11.444 1.00 2.53 H ATOM 47 N CYS A 4 12.023 9.272 10.893 1.00 3.26 N ATOM 48 CA CYS A 4 10.683 8.920 11.344 1.00 3.56 C ATOM 49 C CYS A 4 10.682 8.696 12.859 1.00 3.20 C ATOM 50 O CYS A 4 11.648 8.232 13.439 1.00 4.19 O ATOM 51 CB CYS A 4 10.152 7.687 10.620 1.00 3.60 C ATOM 52 SG CYS A 4 9.807 7.958 8.872 1.00 4.03 S ATOM 53 H CYS A 4 12.692 8.666 11.002 1.00 5.51 H ATOM 54 HA CYS A 4 10.058 9.636 11.129 1.00 2.50 H ATOM 55 HB2 CYS A 4 10.807 6.966 10.672 1.00 2.40 H ATOM 56 HB3 CYS A 4 9.321 7.376 11.030 1.00 1.18 H ATOM 57 N PRO A 5 9.554 9.032 13.500 1.00 3.08 N ATOM 58 CA PRO A 5 9.474 8.992 14.958 1.00 3.54 C ATOM 59 C PRO A 5 9.339 7.612 15.565 1.00 3.77 C ATOM 60 O PRO A 5 9.601 7.466 16.771 1.00 5.58 O ATOM 61 CB PRO A 5 8.267 9.875 15.294 1.00 4.37 C ATOM 62 CG PRO A 5 7.371 9.687 14.081 1.00 4.44 C ATOM 63 CD PRO A 5 8.356 9.704 12.907 1.00 3.69 C ATOM 64 HA PRO A 5 10.286 9.358 15.348 1.00 7.15 H ATOM 65 HB2 PRO A 5 7.844 9.686 16.056 1.00 4.27 H ATOM 66 HB3 PRO A 5 8.532 10.788 15.393 1.00 9.46 H ATOM 67 HG2 PRO A 5 6.985 8.948 14.113 1.00 1.43 H ATOM 68 HG3 PRO A 5 6.724 10.403 13.972 1.00 3.18 H ATOM 69 HD2 PRO A 5 8.001 9.207 12.153 1.00 1.16 H ATOM 70 HD3 PRO A 5 8.616 10.583 12.574 1.00 5.45 H ATOM 71 N SER A 6 8.918 6.641 14.769 1.00 3.57 N ATOM 72 CA SER A 6 8.715 5.283 15.243 1.00 3.25 C ATOM 73 C SER A 6 8.781 4.363 14.033 1.00 3.30 C ATOM 74 O SER A 6 8.708 4.809 12.875 1.00 3.95 O ATOM 75 CB SER A 6 7.388 5.121 15.955 1.00 3.47 C ATOM 76 OG SER A 6 6.325 5.218 15.002 1.00 4.41 O ATOM 77 H SER A 6 8.744 6.814 13.889 1.00 5.73 H ATOM 78 HA SER A 6 9.398 5.036 15.888 1.00 5.36 H ATOM 79 HB2 SER A 6 7.344 4.227 16.363 1.00 1.03 H ATOM 80 HB3 SER A 6 7.275 5.807 16.659 1.00 4.00 H ATOM 81 N ILE A 7 8.860 3.082 14.332 1.00 4.04 N ATOM 82 CA AILE A 7 8.888 2.104 13.236 0.50 3.72 C ATOM 83 CA BILE A 7 8.866 2.004 13.243 0.50 5.79 C ATOM 84 C ILE A 7 7.597 2.102 12.422 1.00 4.53 C ATOM 85 O ILE A 7 7.688 2.037 11.198 1.00 6.31 O ATOM 86 CB AILE A 7 9.304 0.768 13.881 0.50 3.68 C ATOM 87 CB BILE A 7 8.838 0.571 13.865 0.50 5.39 C ATOM 88 CG1AILE A 7 10.736 0.821 14.346 0.50 5.85 C ATOM 89 CG1BILE A 7 10.242 0.322 14.403 0.50 10.26 C ATOM 90 CG2AILE A 7 9.095 -0.334 12.871 0.50 6.99 C ATOM 91 CG2BILE A 7 8.393 -0.562 12.957 0.50 5.44 C ATOM 92 CD1AILE A 7 11.256 -0.477 14.969 0.50 9.39 C ATOM 93 CD1BILE A 7 11.376 0.302 13.379 0.50 11.65 C ATOM 94 H AILE A 7 8.968 2.772 15.170 1.00 1.77 H ATOM 95 HA AILE A 7 9.632 2.342 12.632 1.00 6.38 H ATOM 96 HB AILE A 7 8.695 0.636 14.645 0.50 7.10 H ATOM 97 HB BILE A 7 8.207 0.629 14.626 0.50 1.99 H ATOM 98 HG12AILE A 7 11.301 1.028 13.561 0.50 5.15 H ATOM 99 HG12BILE A 7 10.427 1.043 15.053 0.50 6.40 H ATOM 100 HG13AILE A 7 10.842 1.532 15.028 0.50 10.22 H ATOM 101 HG13BILE A 7 10.251 -0.554 14.866 0.50 11.74 H ATOM 102 HG21AILE A 7 9.833 -0.326 12.203 0.50 4.26 H ATOM 103 HG21BILE A 7 8.911 -0.532 12.111 0.50 5.49 H ATOM 104 HG22AILE A 7 9.073 -1.208 13.345 0.50 6.52 H ATOM 105 HG22BILE A 7 8.544 -1.422 13.428 0.50 7.50 H ATOM 106 HG23AILE A 7 8.232 -0.201 12.398 0.50 6.08 H ATOM 107 HG23BILE A 7 7.428 -0.462 12.754 0.50 2.86 H ATOM 108 HD11AILE A 7 10.498 -0.888 15.461 0.50 14.77 H ATOM 109 HD11BILE A 7 11.195 -0.453 12.757 0.50 4.45 H ATOM 110 HD12AILE A 7 11.593 -1.083 14.249 0.50 15.52 H ATOM 111 HD12BILE A 7 11.408 1.172 12.889 0.50 5.16 H ATOM 112 HD13AILE A 7 11.972 -0.241 15.616 0.50 4.66 H ATOM 113 HD13BILE A 7 12.226 0.123 13.863 0.50 8.64 H ATOM 114 N VAL A 8 6.453 2.154 13.086 1.00 4.21 N ATOM 115 CA AVAL A 8 5.142 2.239 12.442 0.33 7.21 C ATOM 116 CA BVAL A 8 5.404 1.941 12.179 0.33 1.55 C ATOM 117 CA CVAL A 8 5.062 2.371 12.286 0.33 1.93 C ATOM 118 C VAL A 8 5.115 3.396 11.408 1.00 4.19 C ATOM 119 O VAL A 8 4.638 3.272 10.266 1.00 4.53 O ATOM 120 CB AVAL A 8 3.908 2.387 13.379 0.33 4.62 C ATOM 121 CB BVAL A 8 4.121 1.560 12.897 0.33 5.91 C ATOM 122 CB CVAL A 8 3.979 1.809 13.186 0.33 5.12 C ATOM 123 CG1AVAL A 8 2.647 2.979 12.763 0.33 5.71 C ATOM 124 CG1BVAL A 8 3.461 2.714 13.644 0.33 4.99 C ATOM 125 CG1CVAL A 8 2.617 1.921 12.507 0.33 10.97 C ATOM 126 CG2AVAL A 8 3.543 1.053 14.026 0.33 7.30 C ATOM 127 CG2BVAL A 8 3.116 0.950 11.918 0.33 6.17 C ATOM 128 CG2CVAL A 8 4.202 0.359 13.615 0.33 8.94 C ATOM 129 H AVAL A 8 6.462 2.105 14.013 1.00 2.94 H ATOM 130 HA AVAL A 8 4.957 1.412 11.961 1.00 13.07 H ATOM 131 HB AVAL A 8 4.217 3.019 14.078 0.33 1.54 H ATOM 132 HB BVAL A 8 4.354 0.873 13.584 0.33 14.58 H ATOM 133 HB CVAL A 8 3.935 2.381 14.003 0.33 11.61 H ATOM 134 HG11AVAL A 8 2.426 2.537 11.919 0.33 1.86 H ATOM 135 HG11BVAL A 8 3.153 3.403 13.023 0.33 4.29 H ATOM 136 HG11CVAL A 8 2.517 1.244 11.810 0.33 8.33 H ATOM 137 HG12AVAL A 8 1.882 2.867 13.363 0.33 3.91 H ATOM 138 HG12BVAL A 8 2.681 2.400 14.146 0.33 4.20 H ATOM 139 HG12CVAL A 8 1.897 1.786 13.156 0.33 12.12 H ATOM 140 HG13AVAL A 8 2.741 3.936 12.586 0.33 10.05 H ATOM 141 HG13BVAL A 8 4.072 3.131 14.282 0.33 8.83 H ATOM 142 HG13CVAL A 8 2.484 2.800 12.101 0.33 9.95 H ATOM 143 HG21AVAL A 8 3.040 0.493 13.401 0.33 8.50 H ATOM 144 HG21BVAL A 8 2.452 0.417 12.397 0.33 6.55 H ATOM 145 HG21CVAL A 8 4.674 0.322 14.469 0.33 11.06 H ATOM 146 HG22AVAL A 8 4.312 0.544 14.331 0.33 2.56 H ATOM 147 HG22BVAL A 8 2.645 1.611 11.386 0.33 3.68 H ATOM 148 HG22CVAL A 8 3.379 -0.149 13.702 0.33 6.08 H ATOM 149 HG23AVAL A 8 2.949 1.181 14.786 0.33 2.42 H ATOM 150 HG23BVAL A 8 3.552 0.329 11.311 0.33 2.11 H ATOM 151 HG23CVAL A 8 4.777 -0.108 12.985 0.33 6.58 H ATOM 152 N ALA A 9 5.611 4.522 11.871 1.00 3.97 N ATOM 153 CA ALA A 9 5.599 5.720 11.016 1.00 3.44 C ATOM 154 C ALA A 9 6.442 5.504 9.761 1.00 3.51 C ATOM 155 O ALA A 9 6.034 5.882 8.657 1.00 4.02 O ATOM 156 CB ALA A 9 6.034 6.940 11.815 1.00 4.16 C ATOM 157 H ALA A 9 6.043 4.589 12.662 1.00 5.32 H ATOM 158 HA ALA A 9 4.670 5.889 10.738 1.00 4.53 H ATOM 159 HB1 ALA A 9 5.420 7.095 12.568 1.00 4.78 H ATOM 160 HB2 ALA A 9 6.938 6.809 12.176 1.00 1.94 H ATOM 161 HB3 ALA A 9 6.044 7.743 11.245 1.00 7.74 H ATOM 162 N ARG A 10 7.617 4.906 9.943 1.00 3.44 N ATOM 163 CA ARG A 10 8.468 4.557 8.793 1.00 3.05 C ATOM 164 C ARG A 10 7.789 3.584 7.848 1.00 3.07 C ATOM 165 O ARG A 10 7.823 3.761 6.610 1.00 3.45 O ATOM 166 CB ARG A 10 9.814 3.980 9.240 1.00 3.56 C ATOM 167 CG ARG A 10 10.720 3.561 8.089 1.00 4.01 C ATOM 168 CD AARG A 10 11.171 4.687 7.203 0.50 3.38 C ATOM 169 CD BARG A 10 11.430 4.591 7.262 0.50 6.95 C ATOM 170 NE AARG A 10 12.035 5.611 7.916 0.50 4.08 N ATOM 171 NE BARG A 10 12.342 5.361 8.087 0.50 3.26 N ATOM 172 CZ AARG A 10 12.628 6.662 7.352 0.50 4.65 C ATOM 173 CZ BARG A 10 13.049 6.382 7.598 0.50 2.66 C ATOM 174 NH1AARG A 10 12.434 6.970 6.074 0.50 5.83 N ATOM 175 NH1BARG A 10 13.162 6.577 6.283 0.50 5.52 N ATOM 176 NH2AARG A 10 13.413 7.432 8.097 0.50 6.06 N ATOM 177 NH2BARG A 10 13.914 7.009 8.406 0.50 5.52 N ATOM 178 H AARG A 10 7.877 4.624 10.762 1.00 3.23 H ATOM 179 HA AARG A 10 8.679 5.385 8.308 1.00 3.26 H ATOM 180 HB2AARG A 10 10.245 4.654 9.817 1.00 1.20 H ATOM 181 HB3AARG A 10 9.623 3.221 9.822 1.00 1.22 H ATOM 182 HG2AARG A 10 11.520 3.123 8.443 1.00 3.05 H ATOM 183 HG3AARG A 10 10.306 2.894 7.546 1.00 8.25 H ATOM 184 HD2AARG A 10 11.678 4.270 6.481 1.00 2.05 H ATOM 185 HD3AARG A 10 10.437 5.118 6.777 1.00 3.92 H ATOM 186 HE AARG A 10 12.391 5.340 8.731 0.50 1.67 H ATOM 187 HE BARG A 10 12.244 5.346 9.005 0.50 3.68 H ATOM 188 HH11AARG A 10 11.913 6.472 5.513 0.50 9.40 H ATOM 189 HH11BARG A 10 12.570 6.225 5.682 0.50 3.68 H ATOM 190 HH12AARG A 10 12.861 7.708 5.719 0.50 11.14 H ATOM 191 HH12BARG A 10 13.732 7.240 5.981 0.50 3.72 H ATOM 192 HH21AARG A 10 13.807 8.167 7.710 0.50 15.79 H ATOM 193 HH21BARG A 10 14.764 7.151 8.089 0.50 9.41 H ATOM 194 HH22AARG A 10 13.561 7.275 8.978 0.50 5.37 H ATOM 195 HH22BARG A 10 13.793 7.006 9.310 0.50 1.84 H ATOM 196 N SER A 11 7.177 2.545 8.405 1.00 3.55 N ATOM 197 CA SER A 11 6.493 1.561 7.562 1.00 3.20 C ATOM 198 C SER A 11 5.368 2.227 6.750 1.00 3.49 C ATOM 199 O SER A 11 5.182 1.955 5.539 1.00 3.72 O ATOM 200 CB SER A 11 5.967 0.418 8.380 1.00 3.92 C ATOM 201 OG SER A 11 7.040 -0.244 9.035 1.00 5.87 O ATOM 202 H SER A 11 7.135 2.453 9.302 1.00 4.77 H ATOM 203 HA SER A 11 7.136 1.177 6.932 1.00 1.23 H ATOM 204 HB2 SER A 11 5.348 0.751 9.073 1.00 1.09 H ATOM 205 HB3 SER A 11 5.465 -0.234 7.811 1.00 2.54 H ATOM 206 N ASN A 12 4.611 3.098 7.424 1.00 3.49 N ATOM 207 CA AASN A 12 3.562 3.885 6.772 0.50 2.55 C ATOM 208 CA BASN A 12 3.534 3.705 6.643 0.50 3.93 C ATOM 209 C ASN A 12 4.097 4.791 5.656 1.00 3.39 C ATOM 210 O ASN A 12 3.484 4.964 4.591 1.00 4.02 O ATOM 211 CB AASN A 12 2.784 4.707 7.802 0.50 4.08 C ATOM 212 CB BASN A 12 2.585 4.460 7.674 0.50 2.93 C ATOM 213 CG AASN A 12 1.886 3.855 8.667 0.50 4.38 C ATOM 214 CG BASN A 12 1.762 3.395 8.491 0.50 3.84 C ATOM 215 OD1AASN A 12 1.594 2.694 8.324 0.50 6.84 O ATOM 216 OD1BASN A 12 1.607 2.263 8.066 0.50 4.97 O ATOM 217 ND2AASN A 12 1.436 4.406 9.797 0.50 4.46 N ATOM 218 ND2BASN A 12 1.322 3.827 9.679 0.50 4.92 N ATOM 219 H AASN A 12 4.803 3.296 8.287 1.00 7.67 H ATOM 220 HA AASN A 12 2.876 3.304 6.415 1.00 4.91 H ATOM 221 HB2AASN A 12 3.417 5.194 8.380 0.50 2.40 H ATOM 222 HB2BASN A 12 3.057 4.979 8.388 0.50 3.79 H ATOM 223 HB3AASN A 12 2.242 5.398 7.343 0.50 1.00 H ATOM 224 HB3BASN A 12 1.884 5.105 7.348 0.50 2.54 H ATOM 225 HD21AASN A 12 0.877 3.922 10.355 0.50 24.18 H ATOM 226 HD21BASN A 12 0.732 3.290 10.160 0.50 4.90 H ATOM 227 HD22AASN A 12 1.665 5.262 10.013 0.50 2.00 H ATOM 228 HD22BASN A 12 1.400 4.710 9.901 0.50 2.77 H ATOM 229 N PHE A 13 5.224 5.420 5.972 1.00 3.26 N ATOM 230 CA PHE A 13 5.909 6.311 5.016 1.00 3.41 C ATOM 231 C PHE A 13 6.269 5.548 3.745 1.00 3.14 C ATOM 232 O PHE A 13 6.049 6.043 2.632 1.00 3.39 O ATOM 233 CB APHE A 13 7.103 6.977 5.675 0.50 4.13 C ATOM 234 CB BPHE A 13 7.172 6.936 5.765 0.50 4.59 C ATOM 235 CG APHE A 13 7.766 8.044 4.864 0.50 3.40 C ATOM 236 CG BPHE A 13 7.901 7.837 4.818 0.50 2.31 C ATOM 237 CD1APHE A 13 8.713 7.709 3.896 0.50 4.90 C ATOM 238 CD1BPHE A 13 9.050 7.396 4.167 0.50 3.31 C ATOM 239 CD2APHE A 13 7.445 9.391 5.068 0.50 5.42 C ATOM 240 CD2BPHE A 13 7.604 9.202 4.775 0.50 3.27 C ATOM 241 CE1APHE A 13 9.359 8.688 3.150 0.50 5.21 C ATOM 242 CE1BPHE A 13 9.723 8.216 3.264 0.50 4.58 C ATOM 243 CE2APHE A 13 8.071 10.391 4.318 0.50 5.87 C ATOM 244 CE2BPHE A 13 8.277 10.068 3.897 0.50 4.30 C ATOM 245 CZ APHE A 13 9.026 10.029 3.354 0.50 5.19 C ATOM 246 CZ BPHE A 13 9.342 9.550 3.136 0.50 4.54 C ATOM 247 H APHE A 13 5.596 5.368 6.795 1.00 1.00 H ATOM 248 HA APHE A 13 5.340 7.062 4.805 1.00 1.21 H ATOM 249 HB2APHE A 13 6.796 7.335 6.537 1.00 3.65 H ATOM 250 HB3APHE A 13 7.752 6.258 5.903 1.00 4.15 H ATOM 251 HD1APHE A 13 8.927 6.803 3.778 0.50 3.01 H ATOM 252 HD1BPHE A 13 9.415 6.566 4.409 0.50 6.50 H ATOM 253 HD2APHE A 13 6.784 9.615 5.739 0.50 2.58 H ATOM 254 HD2BPHE A 13 6.846 9.526 5.286 0.50 10.36 H ATOM 255 HE1APHE A 13 9.998 8.446 2.490 0.50 3.22 H ATOM 256 HE1BPHE A 13 10.376 7.843 2.680 0.50 1.17 H ATOM 257 HE2APHE A 13 7.872 11.286 4.432 0.50 3.77 H ATOM 258 HE2BPHE A 13 7.928 10.891 3.666 0.50 4.56 H ATOM 259 HZ APHE A 13 9.460 10.704 2.830 0.50 15.79 H ATOM 260 HZ BPHE A 13 9.739 10.089 2.448 0.50 15.16 H ATOM 261 N ASN A 14 6.820 4.357 3.944 1.00 3.22 N ATOM 262 CA ASN A 14 7.265 3.594 2.780 1.00 3.64 C ATOM 263 C ASN A 14 6.099 3.164 1.907 1.00 2.98 C ATOM 264 O ASN A 14 6.221 3.119 0.669 1.00 4.11 O ATOM 265 CB ASN A 14 8.149 2.425 3.218 1.00 4.02 C ATOM 266 CG ASN A 14 9.514 2.882 3.698 1.00 4.75 C ATOM 267 OD1 ASN A 14 10.016 3.946 3.289 1.00 5.45 O ATOM 268 ND2 ASN A 14 10.154 2.052 4.519 1.00 5.18 N ATOM 269 H ASN A 14 7.126 4.106 4.759 1.00 1.00 H ATOM 270 HA ASN A 14 7.892 4.126 2.256 1.00 6.40 H ATOM 271 HB2 ASN A 14 7.708 1.935 3.950 1.00 1.16 H ATOM 272 HB3 ASN A 14 8.262 1.783 2.476 1.00 4.86 H ATOM 273 HD21 ASN A 14 10.994 2.283 4.845 1.00 13.53 H ATOM 274 HD22 ASN A 14 9.764 1.278 4.800 1.00 5.96 H ATOM 275 N VAL A 15 4.967 2.839 2.522 1.00 2.53 N ATOM 276 CA VAL A 15 3.788 2.539 1.714 1.00 2.97 C ATOM 277 C VAL A 15 3.272 3.785 0.972 1.00 3.76 C ATOM 278 O VAL A 15 2.919 3.732 -0.212 1.00 3.54 O ATOM 279 CB VAL A 15 2.693 1.855 2.567 1.00 3.53 C ATOM 280 CG1 VAL A 15 1.375 1.821 1.826 1.00 5.32 C ATOM 281 CG2 VAL A 15 3.156 0.472 2.998 1.00 4.56 C ATOM 282 H VAL A 15 4.867 2.995 3.411 1.00 4.13 H ATOM 283 HA VAL A 15 4.014 1.860 1.047 1.00 5.58 H ATOM 284 HB VAL A 15 2.590 2.441 3.357 1.00 2.97 H ATOM 285 HG11 VAL A 15 1.449 1.329 0.980 1.00 5.06 H ATOM 286 HG12 VAL A 15 0.680 1.371 2.356 1.00 7.51 H ATOM 287 HG13 VAL A 15 1.036 2.716 1.617 1.00 2.48 H ATOM 288 HG21 VAL A 15 3.289 -0.109 2.222 1.00 2.22 H ATOM 289 HG22 VAL A 15 3.981 0.472 3.513 1.00 3.99 H ATOM 290 HG23 VAL A 15 2.476 0.022 3.534 1.00 2.83 H ATOM 291 N CYS A 16 3.255 4.914 1.689 1.00 3.22 N ATOM 292 CA CYS A 16 2.854 6.174 1.084 1.00 2.93 C ATOM 293 C CYS A 16 3.662 6.533 -0.155 1.00 3.11 C ATOM 294 O CYS A 16 3.146 7.075 -1.140 1.00 3.50 O ATOM 295 CB CYS A 16 2.970 7.296 2.140 1.00 3.91 C ATOM 296 SG CYS A 16 2.543 8.951 1.586 1.00 4.85 S ATOM 297 H CYS A 16 3.565 4.922 2.542 1.00 7.40 H ATOM 298 HA CYS A 16 1.904 6.158 0.861 1.00 1.00 H ATOM 299 HB2 CYS A 16 2.372 7.079 2.883 1.00 1.49 H ATOM 300 HB3 CYS A 16 3.883 7.325 2.482 1.00 5.98 H ATOM 301 N ARG A 17 4.948 6.170 -0.113 1.00 2.84 N ATOM 302 CA ARG A 17 5.835 6.458 -1.251 1.00 3.17 C ATOM 303 C ARG A 17 5.657 5.551 -2.450 1.00 3.88 C ATOM 304 O ARG A 17 6.051 5.935 -3.562 1.00 4.15 O ATOM 305 CB ARG A 17 7.313 6.416 -0.812 1.00 3.42 C ATOM 306 CG ARG A 17 7.700 7.573 0.107 1.00 3.69 C ATOM 307 CD ARG A 17 7.911 8.854 -0.627 1.00 4.11 C ATOM 308 NE ARG A 17 9.172 8.806 -1.372 1.00 4.60 N ATOM 309 CZ ARG A 17 9.503 9.569 -2.415 1.00 4.14 C ATOM 310 NH1 ARG A 17 8.623 10.383 -2.973 1.00 4.77 N ATOM 311 NH2 ARG A 17 10.745 9.528 -2.886 1.00 4.68 N ATOM 312 H ARG A 17 5.319 5.823 0.631 1.00 3.01 H ATOM 313 HA ARG A 17 5.682 7.393 -1.526 1.00 4.00 H ATOM 314 HB2 ARG A 17 7.458 5.545 -0.382 1.00 1.59 H ATOM 315 HB3 ARG A 17 7.849 6.420 -1.620 1.00 3.76 H ATOM 316 HG2 ARG A 17 6.995 7.712 0.771 1.00 1.80 H ATOM 317 HG3 ARG A 17 8.473 7.365 0.621 1.00 2.48 H ATOM 318 HD2 ARG A 17 7.181 8.941 -1.262 1.00 1.91 H ATOM 319 HD3 ARG A 17 7.858 9.616 -0.063 1.00 4.46 H ATOM 320 HE ARG A 17 9.863 8.313 -0.998 1.00 2.94 H ATOM 321 HH11 ARG A 17 7.751 10.456 -2.703 1.00 1.00 H ATOM 322 HH12 ARG A 17 8.879 10.904 -3.698 1.00 5.07 H ATOM 323 HH21 ARG A 17 10.967 10.057 -3.598 1.00 5.39 H ATOM 324 HH22 ARG A 17 11.382 8.987 -2.526 1.00 7.68 H ATOM 325 N LEU A 18 5.037 4.370 -2.266 1.00 3.16 N ATOM 326 CA LEU A 18 4.948 3.419 -3.362 1.00 3.19 C ATOM 327 C LEU A 18 4.318 4.019 -4.647 1.00 3.47 C ATOM 328 O LEU A 18 4.868 3.760 -5.743 1.00 3.44 O ATOM 329 CB LEU A 18 4.175 2.155 -2.970 1.00 3.99 C ATOM 330 CG LEU A 18 4.913 1.185 -2.048 1.00 3.98 C ATOM 331 CD1 LEU A 18 3.953 0.112 -1.618 1.00 6.54 C ATOM 332 CD2 LEU A 18 6.155 0.612 -2.700 1.00 6.46 C ATOM 333 H LEU A 18 4.866 4.102 -1.416 1.00 5.71 H ATOM 334 HA LEU A 18 5.868 3.146 -3.616 1.00 4.82 H ATOM 335 HB2 LEU A 18 3.337 2.409 -2.506 1.00 4.05 H ATOM 336 HB3 LEU A 18 3.944 1.653 -3.806 1.00 5.82 H ATOM 337 HG LEU A 18 5.224 1.689 -1.249 1.00 4.44 H ATOM 338 HD11 LEU A 18 3.629 -0.375 -2.417 1.00 1.63 H ATOM 339 HD12 LEU A 18 4.415 -0.519 -1.006 1.00 6.74 H ATOM 340 HD13 LEU A 18 3.186 0.523 -1.150 1.00 3.29 H ATOM 341 HD21 LEU A 18 5.901 0.136 -3.551 1.00 3.10 H ATOM 342 HD22 LEU A 18 6.796 1.335 -2.931 1.00 6.31 H ATOM 343 HD23 LEU A 18 6.609 -0.040 -2.114 1.00 6.36 H ATOM 344 N PRO A 19 3.234 4.779 -4.590 1.00 2.83 N ATOM 345 CA PRO A 19 2.700 5.366 -5.807 1.00 3.70 C ATOM 346 C PRO A 19 3.474 6.555 -6.351 1.00 3.74 C ATOM 347 O PRO A 19 3.117 7.078 -7.420 1.00 5.63 O ATOM 348 CB PRO A 19 1.255 5.772 -5.460 1.00 4.80 C ATOM 349 CG PRO A 19 1.214 5.860 -3.960 1.00 6.89 C ATOM 350 CD PRO A 19 2.301 4.908 -3.428 1.00 4.06 C ATOM 351 HA PRO A 19 2.696 4.714 -6.529 1.00 3.78 H ATOM 352 HB2 PRO A 19 0.971 6.524 -5.860 1.00 6.10 H ATOM 353 HB3 PRO A 19 0.646 5.106 -5.797 1.00 7.84 H ATOM 354 HG2 PRO A 19 1.392 6.639 -3.696 1.00 12.79 H ATOM 355 HG3 PRO A 19 0.354 5.587 -3.577 1.00 5.40 H ATOM 356 HD2 PRO A 19 2.738 5.299 -2.655 1.00 5.65 H ATOM 357 HD3 PRO A 19 1.993 4.021 -3.166 1.00 9.89 H ATOM 358 N GLY A 20 4.443 7.024 -5.588 1.00 3.22 N ATOM 359 CA GLY A 20 5.272 8.159 -6.002 1.00 4.16 C ATOM 360 C GLY A 20 4.952 9.472 -5.306 1.00 3.55 C ATOM 361 O GLY A 20 5.481 10.520 -5.686 1.00 5.13 O ATOM 362 H GLY A 20 4.709 6.572 -4.840 1.00 2.87 H ATOM 363 HA2 GLY A 20 6.217 7.931 -5.831 1.00 3.73 H ATOM 364 HA3 GLY A 20 5.203 8.263 -6.997 1.00 4.16 H ATOM 365 N THR A 21 4.115 9.410 -4.271 1.00 3.61 N ATOM 366 CA THR A 21 3.730 10.568 -3.474 1.00 3.30 C ATOM 367 C THR A 21 4.969 11.345 -3.036 1.00 3.26 C ATOM 368 O THR A 21 5.881 10.749 -2.487 1.00 4.22 O ATOM 369 CB THR A 21 2.966 10.116 -2.232 1.00 3.30 C ATOM 370 OG1 THR A 21 1.994 9.132 -2.604 1.00 3.64 O ATOM 371 CG2 THR A 21 2.277 11.281 -1.539 1.00 4.43 C ATOM 372 H THR A 21 3.700 8.616 -4.070 1.00 1.12 H ATOM 373 HA THR A 21 3.141 11.149 -3.982 1.00 4.34 H ATOM 374 HB THR A 21 3.623 9.683 -1.596 1.00 3.12 H ATOM 375 HG21 THR A 21 2.926 12.029 -1.347 1.00 2.99 H ATOM 376 HG22 THR A 21 1.581 11.652 -2.143 1.00 1.00 H ATOM 377 HG23 THR A 21 1.859 10.999 -0.699 1.00 1.60 H ATOM 378 N ASER A 22 4.936 12.683 -3.153 0.50 3.63 N ATOM 379 CA ASER A 22 6.067 13.484 -2.666 0.50 3.44 C ATOM 380 C ASER A 22 6.383 13.160 -1.208 0.50 3.36 C ATOM 381 O ASER A 22 5.480 13.005 -0.361 0.50 3.98 O ATOM 382 CB ASER A 22 5.408 14.916 -2.833 0.33 6.57 C ATOM 383 CB BSER A 22 5.570 14.965 -2.641 0.33 4.35 C ATOM 384 OG ASER A 22 6.670 15.645 -2.363 0.50 7.52 O ATOM 385 OG BSER A 22 4.820 15.262 -1.782 0.50 7.00 O ATOM 386 HB2ASER A 22 4.939 15.389 -3.251 0.33 5.43 H ATOM 387 HB2BSER A 22 6.648 15.520 -2.445 0.33 9.50 H ATOM 388 HB3ASER A 22 4.916 14.954 -1.705 0.33 3.30 H ATOM 389 HB3BSER A 22 5.569 15.391 -3.628 0.33 4.08 H ATOM 390 N CPRO A 22 4.936 12.683 -3.153 0.50 3.63 N ATOM 391 CA CPRO A 22 6.067 13.484 -2.666 0.50 3.44 C ATOM 392 C CPRO A 22 6.383 13.160 -1.208 0.50 3.36 C ATOM 393 O CPRO A 22 5.480 13.005 -0.361 0.50 3.98 O ATOM 394 CB CPRO A 22 5.640 14.910 -2.941 0.33 4.78 C ATOM 395 CG CPRO A 22 4.651 14.847 -4.111 0.55 3.53 C ATOM 396 CD CPRO A 22 3.935 13.498 -3.935 0.55 4.84 C ATOM 397 HA CPRO A 22 6.870 13.244 -3.161 1.00 2.56 H ATOM 398 HB2CPRO A 22 5.277 15.364 -2.254 0.33 10.07 H ATOM 399 HB3CPRO A 22 6.392 15.462 -3.185 0.33 15.88 H ATOM 400 HG2CPRO A 22 4.100 15.466 -4.048 0.55 4.05 H ATOM 401 HG3CPRO A 22 5.100 14.863 -4.970 0.55 5.89 H ATOM 402 HD2CPRO A 22 3.115 13.612 -3.436 0.55 5.55 H ATOM 403 HD3CPRO A 22 3.720 13.016 -4.751 0.55 7.67 H ATOM 404 N GLU A 23 7.669 13.219 -0.897 1.00 3.27 N ATOM 405 CA GLU A 23 8.091 13.051 0.504 1.00 3.48 C ATOM 406 C GLU A 23 7.385 13.990 1.469 1.00 3.35 C ATOM 407 O GLU A 23 7.048 13.597 2.589 1.00 3.93 O ATOM 408 CB AGLU A 23 9.622 13.213 0.591 0.50 3.72 C ATOM 409 CB BGLU A 23 9.603 13.124 0.785 0.50 3.60 C ATOM 410 CG AGLU A 23 10.389 12.045 0.015 0.50 3.70 C ATOM 411 CG BGLU A 23 10.452 12.077 0.090 0.50 4.53 C ATOM 412 CD AGLU A 23 11.850 12.038 0.372 0.50 4.74 C ATOM 413 CD BGLU A 23 11.924 12.328 0.215 0.50 6.17 C ATOM 414 OE1AGLU A 23 12.460 13.029 0.785 0.50 5.76 O ATOM 415 OE1BGLU A 23 12.409 13.426 0.497 0.50 8.39 O ATOM 416 OE2AGLU A 23 12.360 10.849 0.168 0.50 9.89 O ATOM 417 OE2BGLU A 23 12.677 11.254 0.261 0.50 4.99 O ATOM 418 H GLU A 23 8.301 13.480 -1.486 1.00 3.34 H ATOM 419 HA GLU A 23 7.880 12.120 0.768 1.00 3.66 H ATOM 420 HB2AGLU A 23 9.869 14.033 0.088 1.00 2.66 H ATOM 421 HB3AGLU A 23 9.840 13.355 1.529 1.00 1.14 H ATOM 422 HG2AGLU A 23 10.031 11.170 0.270 0.50 1.47 H ATOM 423 HG2BGLU A 23 10.285 11.165 0.403 0.50 1.24 H ATOM 424 HG3AGLU A 23 10.342 12.084 -0.970 0.50 4.56 H ATOM 425 HG3BGLU A 23 10.238 12.084 -0.872 0.50 3.55 H ATOM 426 N ALA A 24 7.179 15.229 1.028 1.00 3.24 N ATOM 427 CA ALA A 24 6.600 16.231 1.941 1.00 3.61 C ATOM 428 C ALA A 24 5.190 15.844 2.390 1.00 3.29 C ATOM 429 O ALA A 24 4.796 16.076 3.540 1.00 3.53 O ATOM 430 CB ALA A 24 6.627 17.610 1.294 1.00 4.88 C ATOM 431 H ALA A 24 7.568 15.526 0.267 1.00 7.08 H ATOM 432 HA ALA A 24 7.174 16.287 2.736 1.00 4.99 H ATOM 433 HB1 ALA A 24 7.550 17.871 1.081 1.00 2.65 H ATOM 434 HB2 ALA A 24 6.108 17.607 0.458 1.00 1.23 H ATOM 435 HB3 ALA A 24 6.235 18.282 1.896 1.00 6.11 H ATOM 436 N AILE A 25 4.406 15.294 1.442 0.50 3.16 N ATOM 437 CA AILE A 25 3.074 14.825 1.793 0.50 2.97 C ATOM 438 C AILE A 25 3.106 13.572 2.643 0.50 3.16 C ATOM 439 O AILE A 25 2.311 13.437 3.578 0.50 3.66 O ATOM 440 CG1AILE A 25 1.738 15.911 -0.053 0.50 2.73 C ATOM 441 CG2AILE A 25 0.999 13.738 0.801 0.50 6.19 C ATOM 442 CD1AILE A 25 0.640 16.642 0.736 0.33 6.29 C ATOM 443 CD1BILE A 25 1.198 15.661 -1.539 0.33 7.52 C ATOM 444 HB AILE A 25 2.805 14.136 -0.114 0.50 4.89 H ATOM 445 HG12AILE A 25 2.523 16.514 -0.095 0.50 3.82 H ATOM 446 HG13AILE A 25 1.381 15.773 -0.969 0.50 3.74 H ATOM 447 HG21AILE A 25 0.530 14.068 1.614 0.50 4.58 H ATOM 448 HG22AILE A 25 0.385 13.765 0.020 0.50 4.10 H ATOM 449 HG23AILE A 25 1.281 12.797 0.956 0.50 4.92 H ATOM 450 HD11AILE A 25 0.951 16.801 1.669 0.33 6.34 H ATOM 451 HD11BILE A 25 1.831 15.434 -2.275 0.33 1.33 H ATOM 452 HD12AILE A 25 0.444 17.492 0.259 0.33 8.61 H ATOM 453 HD12BILE A 25 0.550 14.928 -1.402 0.33 4.49 H ATOM 454 HD13AILE A 25 -0.164 16.062 0.711 0.33 2.39 H ATOM 455 HD13BILE A 25 0.699 16.503 -1.792 0.33 8.42 H ATOM 456 N CLEU A 25 4.406 15.294 1.442 0.50 3.16 N ATOM 457 CA CLEU A 25 3.074 14.825 1.793 0.50 2.97 C ATOM 458 C CLEU A 25 3.106 13.572 2.643 0.50 3.16 C ATOM 459 O CLEU A 25 2.311 13.437 3.578 0.50 3.66 O ATOM 460 CB CLEU A 25 2.205 14.595 0.514 1.00 4.08 C ATOM 461 CG CLEU A 25 1.987 15.936 -0.259 0.50 8.16 C ATOM 462 CD1CLEU A 25 1.198 15.661 -1.539 0.33 7.52 C ATOM 463 CD2CLEU A 25 0.640 16.642 0.736 0.50 6.29 C ATOM 464 H CLEU A 25 4.776 15.018 0.662 1.00 5.50 H ATOM 465 HA CLEU A 25 2.595 15.534 2.279 1.00 5.25 H ATOM 466 HB2CLEU A 25 2.814 14.063 -0.114 0.50 5.46 H ATOM 467 HB3CLEU A 25 1.288 14.229 0.763 0.50 4.94 H ATOM 468 HG CLEU A 25 1.384 16.484 0.311 0.50 1.00 H ATOM 469 HD11CLEU A 25 1.831 15.434 -2.275 0.33 1.33 H ATOM 470 HD12CLEU A 25 0.550 14.928 -1.402 0.33 4.49 H ATOM 471 HD13CLEU A 25 0.699 16.503 -1.792 0.33 8.42 H ATOM 472 N CYS A 26 4.011 12.661 2.309 1.00 3.37 N ATOM 473 CA CYS A 26 4.136 11.472 3.162 1.00 2.97 C ATOM 474 C CYS A 26 4.599 11.814 4.570 1.00 3.30 C ATOM 475 O CYS A 26 4.218 11.147 5.540 1.00 3.97 O ATOM 476 CB CYS A 26 5.030 10.412 2.517 1.00 3.37 C ATOM 477 SG CYS A 26 4.361 9.728 0.992 1.00 4.51 S ATOM 478 H CYS A 26 4.649 12.827 1.695 1.00 1.11 H ATOM 479 HA CYS A 26 3.252 11.040 3.219 1.00 1.00 H ATOM 480 HB2 CYS A 26 5.895 10.805 2.298 1.00 3.21 H ATOM 481 HB3 CYS A 26 5.174 9.667 3.130 1.00 5.57 H ATOM 482 N ALA A 27 5.367 12.897 4.695 1.00 3.03 N ATOM 483 CA ALA A 27 5.821 13.383 6.002 1.00 3.29 C ATOM 484 C ALA A 27 4.666 13.840 6.872 1.00 3.51 C ATOM 485 O ALA A 27 4.504 13.383 8.012 1.00 3.98 O ATOM 486 CB ALA A 27 6.874 14.487 5.818 1.00 4.13 C ATOM 487 H ALA A 27 5.662 13.338 3.956 1.00 4.14 H ATOM 488 HA ALA A 27 6.294 12.648 6.457 1.00 8.99 H ATOM 489 HB1 ALA A 27 7.625 14.142 5.292 1.00 1.99 H ATOM 490 HB2 ALA A 27 6.476 15.249 5.349 1.00 1.65 H ATOM 491 HB3 ALA A 27 7.200 14.786 6.694 1.00 3.91 H ATOM 492 N THR A 28 3.835 14.745 6.335 1.00 3.52 N ATOM 493 CA THR A 28 2.722 15.199 7.152 1.00 3.37 C ATOM 494 C THR A 28 1.687 14.091 7.410 1.00 3.47 C ATOM 495 O THR A 28 0.959 14.101 8.421 1.00 4.91 O ATOM 496 CB THR A 28 2.016 16.453 6.571 1.00 3.87 C ATOM 497 OG1 THR A 28 1.700 16.165 5.232 1.00 4.05 O ATOM 498 CG2 THR A 28 2.895 17.683 6.675 1.00 5.26 C ATOM 499 H THR A 28 3.945 15.032 5.494 1.00 2.66 H ATOM 500 HA THR A 28 3.062 15.493 8.030 1.00 1.10 H ATOM 501 HB THR A 28 1.171 16.584 7.109 1.00 3.16 H ATOM 502 HG21 THR A 28 3.230 17.818 7.619 1.00 4.19 H ATOM 503 HG22 THR A 28 3.701 17.558 6.105 1.00 2.48 H ATOM 504 HG23 THR A 28 2.424 18.492 6.388 1.00 14.46 H ATOM 505 N TYR A 29 1.620 13.132 6.491 1.00 3.55 N ATOM 506 CA TYR A 29 0.697 12.014 6.662 1.00 3.40 C ATOM 507 C TYR A 29 1.095 11.103 7.825 1.00 3.37 C ATOM 508 O TYR A 29 0.222 10.545 8.487 1.00 4.35 O ATOM 509 CB ATYR A 29 0.626 11.258 5.317 0.50 4.43 C ATOM 510 CB BTYR A 29 0.584 11.213 5.345 0.50 6.06 C ATOM 511 CG ATYR A 29 0.067 9.847 5.299 0.50 5.36 C ATOM 512 CG BTYR A 29 -0.558 10.229 5.325 0.50 4.24 C ATOM 513 CD1ATYR A 29 -1.278 9.595 5.563 0.50 7.88 C ATOM 514 CD1BTYR A 29 -1.854 10.593 5.723 0.50 3.53 C ATOM 515 CD2ATYR A 29 0.890 8.768 4.974 0.50 5.35 C ATOM 516 CD2BTYR A 29 -0.319 8.899 4.971 0.50 6.34 C ATOM 517 CE1ATYR A 29 -1.794 8.297 5.517 0.50 6.64 C ATOM 518 CE1BTYR A 29 -2.867 9.633 5.792 0.50 2.99 C ATOM 519 CE2ATYR A 29 0.404 7.464 4.973 0.50 6.39 C ATOM 520 CE2BTYR A 29 -1.307 7.927 5.108 0.50 7.92 C ATOM 521 CZ ATYR A 29 -0.938 7.236 5.236 0.50 5.38 C ATOM 522 CZ BTYR A 29 -2.595 8.301 5.482 0.50 6.43 C ATOM 523 OH ATYR A 29 -1.387 5.940 5.215 0.50 8.19 O ATOM 524 OH BTYR A 29 -3.573 7.360 5.439 0.50 8.25 O ATOM 525 H TYR A 29 2.122 13.173 5.739 1.00 3.52 H ATOM 526 HA ATYR A 29 -0.205 12.358 6.827 1.00 2.09 H ATOM 527 HB2ATYR A 29 0.077 11.821 4.708 0.50 4.27 H ATOM 528 HB2BTYR A 29 0.469 11.872 4.618 0.50 3.66 H ATOM 529 HB3ATYR A 29 1.547 11.255 4.925 0.50 3.79 H ATOM 530 HB3BTYR A 29 1.451 10.754 5.189 0.50 1.41 H ATOM 531 HD1ATYR A 29 -1.889 10.342 5.769 0.50 5.85 H ATOM 532 HD1BTYR A 29 -1.999 11.471 6.147 0.50 3.49 H ATOM 533 HD2ATYR A 29 1.851 8.925 4.799 0.50 8.74 H ATOM 534 HD2BTYR A 29 0.516 8.672 4.485 0.50 9.39 H ATOM 535 HE1ATYR A 29 -2.742 8.134 5.727 0.50 2.15 H ATOM 536 HE1BTYR A 29 -3.757 9.888 6.136 0.50 1.62 H ATOM 537 HE2ATYR A 29 0.995 6.703 4.759 0.50 9.43 H ATOM 538 HE2BTYR A 29 -1.140 6.997 4.815 0.50 5.45 H ATOM 539 N THR A 30 2.411 10.940 8.023 1.00 3.86 N ATOM 540 CA ATHR A 30 2.926 9.982 8.967 0.50 3.06 C ATOM 541 CA BTHR A 30 3.067 9.966 9.154 0.50 7.26 C ATOM 542 C THR A 30 3.536 10.516 10.268 1.00 4.27 C ATOM 543 O THR A 30 3.704 9.732 11.201 1.00 6.79 O ATOM 544 CB ATHR A 30 4.105 9.158 8.375 0.50 3.96 C ATOM 545 CB BTHR A 30 3.791 8.843 8.099 0.50 4.53 C ATOM 546 OG1ATHR A 30 5.154 10.004 7.925 0.50 3.15 O ATOM 547 OG1BTHR A 30 4.874 9.747 7.662 0.50 5.40 O ATOM 548 CG2ATHR A 30 3.576 8.293 7.240 0.50 4.53 C ATOM 549 CG2BTHR A 30 3.219 8.426 6.676 0.50 3.18 C ATOM 550 H THR A 30 3.003 11.361 7.466 1.00 5.63 H ATOM 551 HA ATHR A 30 2.246 9.315 9.195 1.00 4.66 H ATOM 552 HB ATHR A 30 4.448 8.572 9.120 0.50 6.11 H ATOM 553 HB BTHR A 30 4.315 7.982 8.378 0.50 16.54 H ATOM 554 HG21ATHR A 30 2.878 7.644 7.572 0.50 4.31 H ATOM 555 HG21BTHR A 30 2.401 7.884 6.830 0.50 1.80 H ATOM 556 HG22ATHR A 30 3.123 8.880 6.575 0.50 21.22 H ATOM 557 HG22BTHR A 30 2.980 9.269 6.237 0.50 6.84 H ATOM 558 HG23ATHR A 30 4.294 7.800 6.801 0.50 3.14 H ATOM 559 HG23BTHR A 30 3.904 7.943 6.212 0.50 15.27 H ATOM 560 N GLY A 31 3.940 11.768 10.234 1.00 4.35 N ATOM 561 CA GLY A 31 4.758 12.336 11.307 1.00 5.09 C ATOM 562 C GLY A 31 6.278 12.197 11.125 1.00 4.63 C ATOM 563 O GLY A 31 7.033 12.679 11.958 1.00 4.85 O ATOM 564 H GLY A 31 3.818 12.289 9.494 1.00 13.30 H ATOM 565 HA2 GLY A 31 4.552 13.293 11.389 1.00 4.39 H ATOM 566 HA3 GLY A 31 4.487 11.924 12.178 1.00 8.47 H ATOM 567 N CYS A 32 6.696 11.576 10.005 1.00 3.93 N ATOM 568 CA CYS A 32 8.084 11.639 9.615 1.00 3.36 C ATOM 569 C CYS A 32 8.431 13.073 9.190 1.00 3.71 C ATOM 570 O CYS A 32 7.537 13.896 8.966 1.00 4.55 O ATOM 571 CB CYS A 32 8.368 10.654 8.481 1.00 3.80 C ATOM 572 SG CYS A 32 7.999 8.923 8.870 1.00 4.02 S ATOM 573 H CYS A 32 6.071 11.350 9.373 1.00 2.54 H ATOM 574 HA CYS A 32 8.671 11.373 10.342 1.00 3.94 H ATOM 575 HB2 CYS A 32 7.820 10.881 7.706 1.00 1.64 H ATOM 576 HB3 CYS A 32 9.305 10.689 8.217 1.00 1.91 H ATOM 577 N ILE A 33 9.726 13.342 9.076 1.00 4.36 N ATOM 578 CA ILE A 33 10.223 14.671 8.755 1.00 4.17 C ATOM 579 C ILE A 33 11.257 14.524 7.644 1.00 4.17 C ATOM 580 O ILE A 33 11.883 13.469 7.450 1.00 5.06 O ATOM 581 CB ILE A 33 10.810 15.389 9.981 1.00 4.58 C ATOM 582 CG1 ILE A 33 12.023 14.690 10.557 1.00 5.79 C ATOM 583 CG2 ILE A 33 9.740 15.535 11.052 1.00 6.52 C ATOM 584 CD1 ILE A 33 12.763 15.468 11.642 1.00 7.10 C ATOM 585 H ILE A 33 10.352 12.712 9.303 1.00 2.80 H ATOM 586 HA ILE A 33 9.487 15.232 8.435 1.00 1.20 H ATOM 587 HB ILE A 33 11.063 16.294 9.668 1.00 4.18 H ATOM 588 HG12 ILE A 33 11.712 13.836 10.945 1.00 6.89 H ATOM 589 HG13 ILE A 33 12.672 14.510 9.831 1.00 1.82 H ATOM 590 HG21 ILE A 33 9.440 14.635 11.344 1.00 7.36 H ATOM 591 HG22 ILE A 33 10.124 16.040 11.813 1.00 2.68 H ATOM 592 HG23 ILE A 33 8.969 16.033 10.679 1.00 2.16 H ATOM 593 HD11 ILE A 33 12.889 16.395 11.304 1.00 7.62 H ATOM 594 HD12 ILE A 33 12.230 15.462 12.487 1.00 4.80 H ATOM 595 HD13 ILE A 33 13.656 15.049 11.768 1.00 7.99 H ATOM 596 N ILE A 34 11.472 15.637 6.953 1.00 3.99 N ATOM 597 CA ILE A 34 12.517 15.797 5.934 1.00 4.11 C ATOM 598 C ILE A 34 13.505 16.805 6.463 1.00 5.19 C ATOM 599 O ILE A 34 13.102 17.912 6.865 1.00 6.11 O ATOM 600 CB ILE A 34 11.959 16.292 4.615 1.00 6.27 C ATOM 601 CG1AILE A 34 10.906 15.403 4.014 0.50 6.37 C ATOM 602 CG1BILE A 34 10.611 15.068 4.257 0.50 7.40 C ATOM 603 CG2AILE A 34 13.127 16.437 3.622 1.00 9.44 C ATOM 604 CD1AILE A 34 10.155 16.059 2.853 0.50 7.94 C ATOM 605 CD1BILE A 34 10.931 13.575 4.250 0.50 5.43 C ATOM 606 H AILE A 34 10.909 16.359 7.030 1.00 4.20 H ATOM 607 HA AILE A 34 12.948 14.937 5.777 1.00 3.82 H ATOM 608 HB AILE A 34 11.596 17.201 4.769 1.00 8.04 H ATOM 609 HG12AILE A 34 11.318 14.574 3.663 1.00 9.24 H ATOM 610 HG13AILE A 34 10.251 15.180 4.717 1.00 1.62 H ATOM 611 HG21 ILE A 34 13.438 15.533 3.373 1.00 7.36 H ATOM 612 HG22 ILE A 34 12.791 16.936 2.840 1.00 14.00 H ATOM 613 HG23 ILE A 34 13.850 16.939 4.066 1.00 19.06 H ATOM 614 HD11AILE A 34 9.567 16.758 3.246 0.50 11.90 H ATOM 615 HD11BILE A 34 11.652 13.432 3.582 0.50 4.13 H ATOM 616 HD12AILE A 34 10.807 16.455 2.209 0.50 7.18 H ATOM 617 HD12BILE A 34 11.222 13.285 5.162 0.50 1.00 H ATOM 618 HD13AILE A 34 9.587 15.364 2.425 0.50 11.78 H ATOM 619 HD13BILE A 34 10.116 13.085 3.956 0.50 10.47 H ATOM 620 N ILE A 35 14.782 16.429 6.469 1.00 4.90 N ATOM 621 CA ILE A 35 15.834 17.356 6.897 1.00 4.89 C ATOM 622 C ILE A 35 16.843 17.492 5.792 1.00 5.27 C ATOM 623 O ILE A 35 17.020 16.580 4.967 1.00 6.06 O ATOM 624 CB ILE A 35 16.535 16.922 8.217 1.00 7.07 C ATOM 625 CG1 ILE A 35 17.226 15.576 8.079 1.00 7.39 C ATOM 626 CG2 ILE A 35 15.525 16.953 9.352 1.00 9.70 C ATOM 627 CD1 ILE A 35 18.183 15.216 9.218 1.00 10.85 C ATOM 628 H ILE A 35 15.043 15.672 6.043 1.00 7.61 H ATOM 629 HA ILE A 35 15.429 18.224 7.105 1.00 3.19 H ATOM 630 HB ILE A 35 17.213 17.623 8.381 1.00 5.18 H ATOM 631 HG12 ILE A 35 16.517 14.890 8.045 1.00 9.35 H ATOM 632 HG13 ILE A 35 17.751 15.565 7.241 1.00 3.25 H ATOM 633 HG21 ILE A 35 14.817 16.278 9.182 1.00 9.33 H ATOM 634 HG22 ILE A 35 15.998 16.756 10.201 1.00 12.30 H ATOM 635 HG23 ILE A 35 15.114 17.853 9.404 1.00 6.15 H ATOM 636 HD11 ILE A 35 18.873 15.932 9.257 1.00 13.29 H ATOM 637 HD12 ILE A 35 17.679 15.155 10.077 1.00 8.75 H ATOM 638 HD13 ILE A 35 18.626 14.357 8.988 1.00 13.05 H ATOM 639 N PRO A 36 17.598 18.593 5.733 1.00 6.38 N ATOM 640 CA PRO A 36 18.595 18.799 4.681 1.00 5.74 C ATOM 641 C PRO A 36 19.865 18.017 4.915 1.00 6.63 C ATOM 642 O PRO A 36 20.604 17.731 3.953 1.00 9.53 O ATOM 643 CB PRO A 36 18.796 20.317 4.644 1.00 9.41 C ATOM 644 CG PRO A 36 18.376 20.826 6.005 1.00 11.39 C ATOM 645 CD PRO A 36 17.252 19.880 6.446 1.00 8.21 C ATOM 646 HA PRO A 36 18.249 18.476 3.832 1.00 3.48 H ATOM 647 HB2 PRO A 36 19.624 20.589 4.425 1.00 24.19 H ATOM 648 HB3 PRO A 36 18.253 20.705 3.947 1.00 13.74 H ATOM 649 HG2 PRO A 36 19.011 20.772 6.551 1.00 16.65 H ATOM 650 HG3 PRO A 36 18.035 21.739 5.986 1.00 13.82 H ATOM 651 HD2 PRO A 36 17.265 19.757 7.405 1.00 1.00 H ATOM 652 HD3 PRO A 36 16.348 20.133 6.192 1.00 13.20 H ATOM 653 N GLY A 37 20.149 17.721 6.186 1.00 7.44 N ATOM 654 CA GLY A 37 21.326 16.960 6.594 1.00 8.77 C ATOM 655 C GLY A 37 21.052 15.453 6.470 1.00 7.22 C ATOM 656 O GLY A 37 20.056 15.047 5.883 1.00 8.95 O ATOM 657 H GLY A 37 19.653 18.090 6.860 1.00 4.66 H ATOM 658 HA2 GLY A 37 22.083 17.188 6.026 1.00 9.72 H ATOM 659 HA3 GLY A 37 21.575 17.191 7.526 1.00 9.57 H ATOM 660 N ALA A 38 21.975 14.687 7.028 1.00 6.81 N ATOM 661 CA ALA A 38 21.923 13.222 6.973 1.00 7.77 C ATOM 662 C ALA A 38 21.842 12.555 8.342 1.00 8.35 C ATOM 663 O ALA A 38 21.787 11.321 8.407 1.00 10.97 O ATOM 664 CB ALA A 38 23.156 12.688 6.238 1.00 10.54 C ATOM 665 H ALA A 38 22.669 15.038 7.508 1.00 7.67 H ATOM 666 HA ALA A 38 21.149 12.950 6.439 1.00 15.78 H ATOM 667 HB1 ALA A 38 23.266 13.157 5.383 1.00 7.45 H ATOM 668 HB2 ALA A 38 23.959 12.831 6.782 1.00 10.78 H ATOM 669 HB3 ALA A 38 23.059 11.726 6.068 1.00 6.62 H ATOM 670 N THR A 39 21.800 13.383 9.384 1.00 6.56 N ATOM 671 CA ATHR A 39 21.868 12.914 10.776 0.50 5.42 C ATOM 672 CA BTHR A 39 21.852 12.481 10.418 0.50 9.31 C ATOM 673 C THR A 39 20.534 13.124 11.477 1.00 7.74 C ATOM 674 O THR A 39 20.278 14.228 11.967 1.00 10.94 O ATOM 675 CB ATHR A 39 22.983 13.616 11.585 0.50 5.73 C ATOM 676 CB BTHR A 39 23.122 13.245 11.225 0.50 8.99 C ATOM 677 OG1ATHR A 39 24.199 13.556 10.847 0.50 6.82 O ATOM 678 OG1BTHR A 39 24.294 12.987 10.317 0.50 5.42 O ATOM 679 CG2ATHR A 39 23.248 12.977 12.937 0.50 8.12 C ATOM 680 CG2BTHR A 39 23.398 12.195 12.345 0.50 9.57 C ATOM 681 H THR A 39 21.794 14.282 9.262 1.00 7.37 H ATOM 682 HA ATHR A 39 22.096 11.966 10.782 1.00 6.43 H ATOM 683 HB ATHR A 39 22.713 14.578 11.700 0.50 6.08 H ATOM 684 HB BTHR A 39 23.415 14.157 11.655 0.50 4.10 H ATOM 685 HG21ATHR A 39 22.466 13.113 13.563 0.50 6.31 H ATOM 686 HG21BTHR A 39 22.527 11.921 12.757 0.50 3.80 H ATOM 687 HG22ATHR A 39 23.341 11.992 12.815 0.50 1.68 H ATOM 688 HG22BTHR A 39 23.796 11.406 11.906 0.50 4.72 H ATOM 689 HG23ATHR A 39 24.057 13.329 13.354 0.50 1.56 H ATOM 690 HG23BTHR A 39 23.995 12.574 13.005 0.50 7.57 H ATOM 691 N CYS A 40 19.764 12.048 11.556 1.00 6.60 N ATOM 692 CA CYS A 40 18.461 12.118 12.219 1.00 6.18 C ATOM 693 C CYS A 40 18.667 12.227 13.710 1.00 6.22 C ATOM 694 O CYS A 40 19.531 11.555 14.302 1.00 7.66 O ATOM 695 CB CYS A 40 17.622 10.899 11.893 1.00 6.18 C ATOM 696 SG CYS A 40 17.156 10.830 10.157 1.00 7.37 S ATOM 697 H CYS A 40 20.010 11.256 11.201 1.00 6.31 H ATOM 698 HA CYS A 40 17.963 12.886 11.884 1.00 6.72 H ATOM 699 HB2 CYS A 40 18.112 10.079 12.092 1.00 4.66 H ATOM 700 HB3 CYS A 40 16.792 10.890 12.415 1.00 7.89 H ATOM 701 N PRO A 41 17.867 13.050 14.356 1.00 7.38 N ATOM 702 CA PRO A 41 17.944 13.235 15.806 1.00 7.12 C ATOM 703 C PRO A 41 17.359 12.058 16.552 1.00 5.78 C ATOM 704 O PRO A 41 16.627 11.230 15.976 1.00 6.36 O ATOM 705 CB PRO A 41 17.184 14.527 16.048 1.00 9.40 C ATOM 706 CG PRO A 41 16.119 14.562 14.958 1.00 11.28 C ATOM 707 CD PRO A 41 16.855 13.970 13.739 1.00 7.54 C ATOM 708 HA PRO A 41 18.874 13.309 16.080 1.00 6.90 H ATOM 709 HB2 PRO A 41 16.817 14.633 16.861 1.00 8.54 H ATOM 710 HB3 PRO A 41 17.765 15.292 15.972 1.00 22.48 H ATOM 711 HG2 PRO A 41 15.480 14.071 15.158 1.00 9.08 H ATOM 712 HG3 PRO A 41 15.825 15.459 14.745 1.00 8.86 H ATOM 713 HD2 PRO A 41 16.231 13.488 13.177 1.00 8.81 H ATOM 714 HD3 PRO A 41 17.318 14.614 13.174 1.00 7.89 H ATOM 715 N GLY A 42 17.687 11.994 17.841 1.00 6.66 N ATOM 716 CA GLY A 42 17.278 10.871 18.694 1.00 6.83 C ATOM 717 C GLY A 42 15.776 10.604 18.845 1.00 6.12 C ATOM 718 O GLY A 42 15.347 9.472 19.148 1.00 7.84 O ATOM 719 H GLY A 42 18.088 12.691 18.261 1.00 10.85 H ATOM 720 HA2 GLY A 42 17.696 10.050 18.339 1.00 5.86 H ATOM 721 HA3 GLY A 42 17.686 11.001 19.602 1.00 4.48 H ATOM 722 N ASP A 43 14.998 11.687 18.644 1.00 5.18 N ATOM 723 CA AASP A 43 13.552 11.501 18.730 0.50 5.92 C ATOM 724 CA BASP A 43 13.372 11.465 18.684 0.50 5.06 C ATOM 725 C ASP A 43 12.881 11.236 17.355 1.00 3.89 C ATOM 726 O ASP A 43 11.663 11.073 17.294 1.00 4.68 O ATOM 727 CB AASP A 43 12.826 12.656 19.468 0.50 3.87 C ATOM 728 CB BASP A 43 13.178 13.106 19.316 0.50 7.26 C ATOM 729 CG AASP A 43 13.081 14.010 18.894 0.50 4.88 C ATOM 730 CG BASP A 43 13.464 14.356 18.524 0.50 5.93 C ATOM 731 OD1AASP A 43 14.055 14.185 18.170 0.50 5.57 O ATOM 732 OD1BASP A 43 14.341 14.378 17.689 0.50 7.62 O ATOM 733 OD2AASP A 43 12.211 14.910 19.275 0.50 5.71 O ATOM 734 OD2BASP A 43 12.785 15.378 18.954 0.50 9.43 O ATOM 735 H ASP A 43 15.322 12.405 18.214 1.00 7.91 H ATOM 736 HA AASP A 43 13.356 10.729 19.298 1.00 6.84 H ATOM 737 HB2AASP A 43 11.858 12.479 19.501 0.50 2.93 H ATOM 738 HB2BASP A 43 12.235 13.110 19.596 0.50 13.67 H ATOM 739 HB3AASP A 43 13.117 12.640 20.401 0.50 5.89 H ATOM 740 HB3BASP A 43 13.692 13.142 20.144 0.50 2.81 H ATOM 741 N TYR A 44 13.724 11.134 16.339 1.00 3.93 N ATOM 742 CA TYR A 44 13.285 10.713 14.996 1.00 4.11 C ATOM 743 C TYR A 44 14.276 9.642 14.512 1.00 4.09 C ATOM 744 O TYR A 44 14.954 9.783 13.487 1.00 4.70 O ATOM 745 CB TYR A 44 13.156 11.836 13.976 1.00 4.60 C ATOM 746 CG TYR A 44 11.987 12.749 14.295 1.00 4.02 C ATOM 747 CD1 TYR A 44 12.105 13.791 15.216 1.00 4.74 C ATOM 748 CD2 TYR A 44 10.763 12.547 13.678 1.00 4.57 C ATOM 749 CE1 TYR A 44 11.028 14.618 15.505 1.00 4.98 C ATOM 750 CE2 TYR A 44 9.670 13.357 13.964 1.00 4.66 C ATOM 751 CZ TYR A 44 9.810 14.390 14.886 1.00 4.34 C ATOM 752 OH TYR A 44 8.734 15.185 15.146 1.00 5.50 O ATOM 753 H TYR A 44 14.623 11.198 16.462 1.00 8.23 H ATOM 754 HA TYR A 44 12.402 10.297 15.076 1.00 2.75 H ATOM 755 HB2 TYR A 44 13.987 12.367 13.978 1.00 3.81 H ATOM 756 HB3 TYR A 44 13.054 11.454 13.065 1.00 1.62 H ATOM 757 HD1 TYR A 44 12.975 13.952 15.664 1.00 3.34 H ATOM 758 HD2 TYR A 44 10.649 11.810 13.025 1.00 1.56 H ATOM 759 HE1 TYR A 44 11.139 15.356 16.157 1.00 2.37 H ATOM 760 HE2 TYR A 44 8.795 13.220 13.526 1.00 4.45 H ATOM 761 N ALA A 45 14.355 8.578 15.319 1.00 4.40 N ATOM 762 CA ALA A 45 15.418 7.590 15.216 1.00 4.54 C ATOM 763 C ALA A 45 15.158 6.448 14.238 1.00 4.77 C ATOM 764 O ALA A 45 16.078 5.653 14.009 1.00 5.13 O ATOM 765 CB ALA A 45 15.632 6.988 16.606 1.00 5.77 C ATOM 766 H ALA A 45 13.762 8.463 16.002 1.00 6.90 H ATOM 767 HA ALA A 45 16.259 8.029 14.975 1.00 4.21 H ATOM 768 HB1 ALA A 45 16.092 7.633 17.185 1.00 6.13 H ATOM 769 HB2 ALA A 45 14.767 6.765 17.014 1.00 1.50 H ATOM 770 HB3 ALA A 45 16.168 6.168 16.544 1.00 5.59 H ATOM 771 N ASN A 46 13.951 6.411 13.698 1.00 4.32 N ATOM 772 CA ASN A 46 13.497 5.297 12.839 1.00 4.36 C ATOM 773 C ASN A 46 13.263 5.756 11.410 1.00 4.88 C ATOM 774 O ASN A 46 13.704 6.874 11.045 1.00 4.97 O ATOM 775 CB ASN A 46 12.269 4.643 13.459 1.00 5.49 C ATOM 776 CG ASN A 46 12.540 4.121 14.848 1.00 5.91 C ATOM 777 OD1 ASN A 46 11.953 4.610 15.825 1.00 9.96 O ATOM 778 ND2 ASN A 46 13.446 3.159 14.960 1.00 8.05 N ATOM 779 OXT ASN A 46 12.657 4.933 10.667 1.00 6.32 O ATOM 780 H ASN A 46 13.308 7.002 13.949 1.00 6.17 H ATOM 781 HA ASN A 46 14.207 4.610 12.860 1.00 6.57 H ATOM 782 HB2 ASN A 46 11.527 5.292 13.499 1.00 6.45 H ATOM 783 HB3 ASN A 46 11.948 3.900 12.883 1.00 2.69 H ATOM 784 HD21 ASN A 46 13.639 2.791 15.793 1.00 11.27 H ATOM 785 HD22 ASN A 46 13.853 2.810 14.217 1.00 11.83 H TER 786 ASN A 46 HETATM 787 C1 AEOH A 66 15.823 0.920 12.835 0.50 21.97 C HETATM 788 C1 BEOH A 66 15.532 0.742 12.262 0.50 26.82 C HETATM 789 C2 AEOH A 66 14.983 -0.266 13.319 0.50 22.38 C HETATM 790 C2 BEOH A 66 15.920 -0.391 13.233 0.50 17.31 C HETATM 791 O AEOH A 66 15.019 2.079 12.553 0.50 8.20 O HETATM 792 O BEOH A 66 14.529 1.594 12.834 0.50 7.29 O CONECT 42 696 CONECT 52 572 CONECT 296 477 CONECT 477 296 CONECT 572 52 CONECT 696 42 CONECT 787 789 791 CONECT 788 790 792 CONECT 789 787 CONECT 790 788 CONECT 791 787 CONECT 792 788 MASTER 296 0 1 2 2 0 1 6 791 1 12 4 END