HEADER TRANSFERASE 25-FEB-97 2HCK TITLE SRC FAMILY KINASE HCK-QUERCETIN COMPLEX COMPND MOL_ID: 1; COMPND 2 MOLECULE: HEMATOPOETIC CELL KINASE HCK; COMPND 3 CHAIN: A, B; COMPND 4 FRAGMENT: SH3-SH2-KINASE-REGULATORY TAIL; COMPND 5 EC: 2.7.1.112; COMPND 6 ENGINEERED: YES; COMPND 7 BIOLOGICAL_UNIT: MONOMER SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 EXPRESSION_SYSTEM: INSECT CELLS; SOURCE 5 EXPRESSION_SYSTEM_CELL_LINE: SF9; SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS; SOURCE 7 EXPRESSION_SYSTEM_GENE: HUMAN HCK KEYWDS TRANSFERASE, PROTEIN TYROSINE KINASE, SIGNAL TRANSDUCTION, KEYWDS 2 SH2, SH3 EXPDTA X-RAY DIFFRACTION AUTHOR F.SICHERI,I.MOAREFI,J.KURIYAN REVDAT 1 20-AUG-97 2HCK 0 JRNL AUTH F.SICHERI,I.MOAREFI,J.KURIYAN JRNL TITL CRYSTAL STRUCTURE OF THE SRC FAMILY TYROSINE KINASE JRNL TITL 2 HCK JRNL REF NATURE V. 385 602 1997 JRNL REFN ASTM NATUAS UK ISSN 0028-0836 0006 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 3.0 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.8 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 3.0 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 18. REMARK 3 DATA CUTOFF (SIGMA(F)) : 0. REMARK 3 DATA CUTOFF HIGH (ABS(F)) : 10000000.00 REMARK 3 DATA CUTOFF LOW (ABS(F)) : 0.001 REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 98.1 REMARK 3 NUMBER OF REFLECTIONS : 24477 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING SET) : 0.228 REMARK 3 FREE R VALUE : 0.311 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5. REMARK 3 FREE R VALUE TEST SET COUNT : 1224 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 : 13 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 3.0 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 3.08 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 96.0 REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 1655 REMARK 3 BIN R VALUE (WORKING SET) : 0.355 REMARK 3 BIN FREE R VALUE : 0.423 REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 5. REMARK 3 BIN FREE R VALUE TEST SET COUNT : 58 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 : 6972 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 46 REMARK 3 SOLVENT ATOMS : 2 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 57.5 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 2.2 REMARK 3 B22 (A**2) : -18.3 REMARK 3 B33 (A**2) : 17.4 REMARK 3 B12 (A**2) : 0. REMARK 3 B13 (A**2) : 0. REMARK 3 B23 (A**2) : 0. REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM SIGMAA (A) : NULL REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL 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) : 0.018 REMARK 3 BOND ANGLES (DEGREES) : 3.7 REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL REMARK 3 IMPROPER ANGLES (DEGREES) : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : RESTRAINED REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : 1.9 ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : 3.4 ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 NCS MODEL : RESTRAINTS 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 : PARAM19X.PRO REMARK 3 PARAMETER FILE 2 : NULL REMARK 3 TOPOLOGY FILE 1 : TOPH19X.PRO REMARK 3 TOPOLOGY FILE 2 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2HCK COMPLIES WITH FORMAT V. 2.2, 16-DEC-1996 REMARK 6 REMARK 6 THE ORIENTATION PLANES OF THE QUERCETIN INHIBITORS IN BOTH REMARK 6 HCK MOLECULES OF THE ASYMMETRIC UNIT ARE RELIABLY REMARK 6 DETERMINED. THE POSITION AND ORIENTATION OF THE QUERCETIN REMARK 6 INHIBITOR IN HCK MOLECULE 1 AND THE POSITION OF THE REMARK 6 BRIDGING WATER MOLECULE, HOH 4, IS RELIABLY DETERMINED AS REMARK 6 CONFIRMED BY 'SIMULATED ANNEALING OMIT' ELECTRON DENSITY REMARK 6 MAPS. THE ORIENTATION AND POSITION OF THE QUERCETIN REMARK 6 INHIBITOR IN HCK MOLECULE 2 IS NOT RELIABLY DETERMINED. REMARK 6 BOOMERANG SHAPED PLANAR ELECTRON DENSITY CAN BE EQUALLY REMARK 6 ACCOUNTED FOR BY TWO ORIENTATIONS OF THE QUERCETIN REMARK 6 INHIBITOR. THE TWO ORIENTATIONS ARE RELATED BY A 180 REMARK 6 DEGREE ROTATION PERPENDICULAR TO THE LONG AXIS OF THE REMARK 6 QUERCETIN MOLECULE. THE AUTHORS HAVE CHOSEN TO MODEL THE REMARK 6 QUERCETIN INHIBITOR IN HCK MOLECULE 2 IN THE SAME REMARK 6 ORIENTATION AS THAT RELIABLY DETERMINED FOR THE QUERCETIN REMARK 6 INHIBITOR IN HCK MOLECULE 1. REMARK 7 REMARK 7 RESIDUES 412 TO 421 OF THE ACTIVATION SEGMENT ARE REMARK 7 DISORDERED AND HAVE NOT BEEN MODELED. REMARK 8 REMARK 8 THE FOLLOWING DISORDERED SIDE CHAINS WERE MODELED AS REMARK 8 ALANINE: ASP 192, ARG 194, GLN 195, ASN 209, GLU 225, REMARK 8 ASN 234, GLN 277, ARG 409, VAL 410, ILE 411, LYS 423, REMARK 8 GLU 476. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : NOV-1996 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 6.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : NULL 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 : NI FILTER REMARK 200 OPTICS : MIRRORS REMARK 200 REMARK 200 DETECTOR TYPE : IMAGE PLATE REMARK 200 DETECTOR MANUFACTURER : RIGAKU REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 385451 REMARK 200 RESOLUTION RANGE HIGH (A) : 3.0 REMARK 200 RESOLUTION RANGE LOW (A) : 18. REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0. REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 98.1 REMARK 200 DATA REDUNDANCY : 15.7 REMARK 200 R MERGE (I) : 0.079 REMARK 200 R SYM (I) : 0.079 REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 17.7 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.0 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.11 REMARK 200 COMPLETENESS FOR SHELL (%) : 96.4 REMARK 200 DATA REDUNDANCY IN SHELL : 6. REMARK 200 R MERGE FOR SHELL (I) : 0.145 REMARK 200 R SYM FOR SHELL (I) : 0.145 REMARK 200 <I/SIGMA(I)> FOR SHELL : 4.5 REMARK 200 REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MIRAS/MAD REMARK 200 SOFTWARE USED: PHASES REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): NULL REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: HANGING DROPS (1UL) OF 50MG/ML REMARK 280 PROTEIN AND 10MM QUERCETIN WERE MIXED WITH EQUAL VOLUMES REMARK 280 OF RESERVOIR BUFFER CONTAINING 150 MM CALCIUM ACETATE, REMARK 280 100MM CACODYLATE (PH 6.5), 7% PEG 8000 AND 16% V/V REMARK 280 ETHYLENE GLYCOL. THE MIXED DROPS WERE THEN SEEDED AND REMARK 280 STORED AT 19 DEGREES C. 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 1/2-X,-Y,1/2+Z REMARK 290 3555 -X,1/2+Y,1/2-Z REMARK 290 4555 1/2+X,1/2-Y,-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 36.75119 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 88.44861 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 46.65049 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 88.44861 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 36.75119 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 46.65049 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 GLU A 82 CG CD OE1 OE2 REMARK 470 ASP A 83 CG OD1 OD2 REMARK 470 ASP A 192 CG OD1 OD2 REMARK 470 ARG A 194 CG CD NE CZ NH1 NH2 REMARK 470 GLN A 195 CG CD OE1 NE2 REMARK 470 ASN A 209 CG OD1 ND2 REMARK 470 GLU A 225 CG CD OE1 OE2 REMARK 470 ASN A 234 CG OD1 ND2 REMARK 470 GLN A 277 CG CD OE1 NE2 REMARK 470 ARG A 409 CG CD NE CZ NH1 NH2 REMARK 470 VAL A 410 CG1 CG2 REMARK 470 LYS A 423 CG CD CE NZ REMARK 470 GLU A 476 CG CD OE1 OE2 REMARK 470 GLU B 82 CG CD OE1 OE2 REMARK 470 ASP B 83 CG OD1 OD2 REMARK 470 ASP B 192 CG OD1 OD2 REMARK 470 ARG B 194 CG CD NE CZ NH1 NH2 REMARK 470 GLN B 195 CG CD OE1 NE2 REMARK 470 ASN B 209 CG OD1 ND2 REMARK 470 GLU B 225 CG CD OE1 OE2 REMARK 470 ASN B 234 CG OD1 ND2 REMARK 470 GLN B 277 CG CD OE1 NE2 REMARK 470 ARG B 409 CG CD NE CZ NH1 NH2 REMARK 470 VAL B 410 CG1 CG2 REMARK 470 LYS B 423 CG CD CE NZ REMARK 470 GLU B 476 CG CD OE1 OE2 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 ASP A 192 PRO A 193 0 233.78 REMARK 500 ASP B 192 PRO B 193 0 220.23 REMARK 500 ILE B 262 PRO B 263 0 146.37 REMARK 550 REMARK 550 SEGID REMARK 550 MOL1: MOLECULE 1 REMARK 550 MOL2: MOLECULE 2 REMARK 550 CA+: CALCIUM IONS REMARK 550 WAT: WATER MOLECULES REMARK 600 REMARK 600 HETEROGEN REMARK 600 QUE: QUERCETIN, 3,5,7,3',4'-PENTAHYDROXYFLAVONE REMARK 600 PTR: PHOSPHOTYROSINE REMARK 850 REMARK 850 CORRECTION BEFORE RELEASE REMARK 850 ORIGINAL DEPOSITION REVISED PRIOR TO RELEASE REMARK 850 DATE REVISED: 22-MAY-1997 TRACKING NUMBER: T10802 REMARK 999 REMARK 999 SEQUENCE REMARK 999 2HCK A SWS P08631 1 - 78 NOT IN ATOMS LIST REMARK 999 2HCK B SWS P08631 1 - 78 NOT IN ATOMS LIST REMARK 999 REMARK 999 REFERENCE: RESIDUE NUMBERING CORRESPONDS TO CHICKEN SRC. REMARK 999 SEE PRIMARY REFERENCE SICHERI, MOAREFI, KURIYAN, NATURE REMARK 999 (1997) FOR DESCRIPTION (FIGURE). DBREF 2HCK A 82 411 SWS P08631 HCK_HUMAN 79 416 DBREF 2HCK A 422 531 SWS P08631 HCK_HUMAN 417 526 DBREF 2HCK B 82 411 SWS P08631 HCK_HUMAN 79 416 DBREF 2HCK B 422 531 SWS P08631 HCK_HUMAN 417 526 SEQADV 2HCK A SWS P08631 ILE 406 GAP IN PDB ENTRY SEQADV 2HCK A SWS P08631 GLU 407 GAP IN PDB ENTRY SEQADV 2HCK A SWS P08631 ASP 408 GAP IN PDB ENTRY SEQADV 2HCK A SWS P08631 ASN 409 GAP IN PDB ENTRY SEQADV 2HCK A SWS P08631 GLU 410 GAP IN PDB ENTRY SEQADV 2HCK A SWS P08631 TYR 411 GAP IN PDB ENTRY SEQADV 2HCK A SWS P08631 THR 412 GAP IN PDB ENTRY SEQADV 2HCK A SWS P08631 ALA 413 GAP IN PDB ENTRY SEQADV 2HCK A SWS P08631 ARG 414 GAP IN PDB ENTRY SEQADV 2HCK A SWS P08631 GLU 415 GAP IN PDB ENTRY SEQADV 2HCK PTR A 527 SWS P08631 TYR 522 MODIFIED RESIDUE SEQADV 2HCK B SWS P08631 ILE 406 GAP IN PDB ENTRY SEQADV 2HCK B SWS P08631 GLU 407 GAP IN PDB ENTRY SEQADV 2HCK B SWS P08631 ASP 408 GAP IN PDB ENTRY SEQADV 2HCK B SWS P08631 ASN 409 GAP IN PDB ENTRY SEQADV 2HCK B SWS P08631 GLU 410 GAP IN PDB ENTRY SEQADV 2HCK B SWS P08631 TYR 411 GAP IN PDB ENTRY SEQADV 2HCK B SWS P08631 THR 412 GAP IN PDB ENTRY SEQADV 2HCK B SWS P08631 ALA 413 GAP IN PDB ENTRY SEQADV 2HCK B SWS P08631 ARG 414 GAP IN PDB ENTRY SEQADV 2HCK B SWS P08631 GLU 415 GAP IN PDB ENTRY SEQADV 2HCK PTR B 527 SWS P08631 TYR 522 MODIFIED RESIDUE SEQRES 1 A 438 GLU ASP ILE ILE VAL VAL ALA LEU TYR ASP TYR GLU ALA SEQRES 2 A 438 ILE HIS HIS GLU ASP LEU SER PHE GLN LYS GLY ASP GLN SEQRES 3 A 438 MET VAL VAL LEU GLU GLU SER GLY GLU TRP TRP LYS ALA SEQRES 4 A 438 ARG SER LEU ALA THR ARG LYS GLU GLY TYR ILE PRO SER SEQRES 5 A 438 ASN TYR VAL ALA ARG VAL ASP SER LEU GLU THR GLU GLU SEQRES 6 A 438 TRP PHE PHE LYS GLY ILE SER ARG LYS ASP ALA GLU ARG SEQRES 7 A 438 GLN LEU LEU ALA PRO GLY ASN MET LEU GLY SER PHE MET SEQRES 8 A 438 ILE ARG ASP SER GLU THR THR LYS GLY SER TYR SER LEU SEQRES 9 A 438 SER VAL ARG ASP TYR ASP PRO ARG GLN GLY ASP THR VAL SEQRES 10 A 438 LYS HIS TYR LYS ILE ARG THR LEU ASP ASN GLY GLY PHE SEQRES 11 A 438 TYR ILE SER PRO ARG SER THR PHE SER THR LEU GLN GLU SEQRES 12 A 438 LEU VAL ASP HIS TYR LYS LYS GLY ASN ASP GLY LEU CYS SEQRES 13 A 438 GLN LYS LEU SER VAL PRO CYS MET SER SER LYS PRO GLN SEQRES 14 A 438 LYS PRO TRP GLU LYS ASP ALA TRP GLU ILE PRO ARG GLU SEQRES 15 A 438 SER LEU LYS LEU GLU LYS LYS LEU GLY ALA GLY GLN PHE SEQRES 16 A 438 GLY GLU VAL TRP MET ALA THR TYR ASN LYS HIS THR LYS SEQRES 17 A 438 VAL ALA VAL LYS THR MET LYS PRO GLY SER MET SER VAL SEQRES 18 A 438 GLU ALA PHE LEU ALA GLU ALA ASN VAL MET LYS THR LEU SEQRES 19 A 438 GLN HIS ASP LYS LEU VAL LYS LEU HIS ALA VAL VAL THR SEQRES 20 A 438 LYS GLU PRO ILE TYR ILE ILE THR GLU PHE MET ALA LYS SEQRES 21 A 438 GLY SER LEU LEU ASP PHE LEU LYS SER ASP GLU GLY SER SEQRES 22 A 438 LYS GLN PRO LEU PRO LYS LEU ILE ASP PHE SER ALA GLN SEQRES 23 A 438 ILE ALA GLU GLY MET ALA PHE ILE GLU GLN ARG ASN TYR SEQRES 24 A 438 ILE HIS ARG ASP LEU ARG ALA ALA ASN ILE LEU VAL SER SEQRES 25 A 438 ALA SER LEU VAL CYS LYS ILE ALA ASP PHE GLY LEU ALA SEQRES 26 A 438 ARG VAL GLY ALA LYS PHE PRO ILE LYS TRP THR ALA PRO SEQRES 27 A 438 GLU ALA ILE ASN PHE GLY SER PHE THR ILE LYS SER ASP SEQRES 28 A 438 VAL TRP SER PHE GLY ILE LEU LEU MET GLU ILE VAL THR SEQRES 29 A 438 TYR GLY ARG ILE PRO TYR PRO GLY MET SER ASN PRO GLU SEQRES 30 A 438 VAL ILE ARG ALA LEU GLU ARG GLY TYR ARG MET PRO ARG SEQRES 31 A 438 PRO GLU ASN CYS PRO GLU GLU LEU TYR ASN ILE MET MET SEQRES 32 A 438 ARG CYS TRP LYS ASN ARG PRO GLU GLU ARG PRO THR PHE SEQRES 33 A 438 GLU TYR ILE GLN SER VAL LEU ASP ASP PHE TYR THR ALA SEQRES 34 A 438 THR GLU SER GLN PTR GLN GLN GLN PRO SEQRES 1 B 438 GLU ASP ILE ILE VAL VAL ALA LEU TYR ASP TYR GLU ALA SEQRES 2 B 438 ILE HIS HIS GLU ASP LEU SER PHE GLN LYS GLY ASP GLN SEQRES 3 B 438 MET VAL VAL LEU GLU GLU SER GLY GLU TRP TRP LYS ALA SEQRES 4 B 438 ARG SER LEU ALA THR ARG LYS GLU GLY TYR ILE PRO SER SEQRES 5 B 438 ASN TYR VAL ALA ARG VAL ASP SER LEU GLU THR GLU GLU SEQRES 6 B 438 TRP PHE PHE LYS GLY ILE SER ARG LYS ASP ALA GLU ARG SEQRES 7 B 438 GLN LEU LEU ALA PRO GLY ASN MET LEU GLY SER PHE MET SEQRES 8 B 438 ILE ARG ASP SER GLU THR THR LYS GLY SER TYR SER LEU SEQRES 9 B 438 SER VAL ARG ASP TYR ASP PRO ARG GLN GLY ASP THR VAL SEQRES 10 B 438 LYS HIS TYR LYS ILE ARG THR LEU ASP ASN GLY GLY PHE SEQRES 11 B 438 TYR ILE SER PRO ARG SER THR PHE SER THR LEU GLN GLU SEQRES 12 B 438 LEU VAL ASP HIS TYR LYS LYS GLY ASN ASP GLY LEU CYS SEQRES 13 B 438 GLN LYS LEU SER VAL PRO CYS MET SER SER LYS PRO GLN SEQRES 14 B 438 LYS PRO TRP GLU LYS ASP ALA TRP GLU ILE PRO ARG GLU SEQRES 15 B 438 SER LEU LYS LEU GLU LYS LYS LEU GLY ALA GLY GLN PHE SEQRES 16 B 438 GLY GLU VAL TRP MET ALA THR TYR ASN LYS HIS THR LYS SEQRES 17 B 438 VAL ALA VAL LYS THR MET LYS PRO GLY SER MET SER VAL SEQRES 18 B 438 GLU ALA PHE LEU ALA GLU ALA ASN VAL MET LYS THR LEU SEQRES 19 B 438 GLN HIS ASP LYS LEU VAL LYS LEU HIS ALA VAL VAL THR SEQRES 20 B 438 LYS GLU PRO ILE TYR ILE ILE THR GLU PHE MET ALA LYS SEQRES 21 B 438 GLY SER LEU LEU ASP PHE LEU LYS SER ASP GLU GLY SER SEQRES 22 B 438 LYS GLN PRO LEU PRO LYS LEU ILE ASP PHE SER ALA GLN SEQRES 23 B 438 ILE ALA GLU GLY MET ALA PHE ILE GLU GLN ARG ASN TYR SEQRES 24 B 438 ILE HIS ARG ASP LEU ARG ALA ALA ASN ILE LEU VAL SER SEQRES 25 B 438 ALA SER LEU VAL CYS LYS ILE ALA ASP PHE GLY LEU ALA SEQRES 26 B 438 ARG VAL GLY ALA LYS PHE PRO ILE LYS TRP THR ALA PRO SEQRES 27 B 438 GLU ALA ILE ASN PHE GLY SER PHE THR ILE LYS SER ASP SEQRES 28 B 438 VAL TRP SER PHE GLY ILE LEU LEU MET GLU ILE VAL THR SEQRES 29 B 438 TYR GLY ARG ILE PRO TYR PRO GLY MET SER ASN PRO GLU SEQRES 30 B 438 VAL ILE ARG ALA LEU GLU ARG GLY TYR ARG MET PRO ARG SEQRES 31 B 438 PRO GLU ASN CYS PRO GLU GLU LEU TYR ASN ILE MET MET SEQRES 32 B 438 ARG CYS TRP LYS ASN ARG PRO GLU GLU ARG PRO THR PHE SEQRES 33 B 438 GLU TYR ILE GLN SER VAL LEU ASP ASP PHE TYR THR ALA SEQRES 34 B 438 THR GLU SER GLN PTR GLN GLN GLN PRO MODRES 2HCK PTR A 527 TYR PHOSPHONATED TYROSINE MODRES 2HCK PTR B 527 TYR PHOSPHONATED TYROSINE HET PTR A 527 17 HET QUE A 1 22 HET PTR B 527 17 HET QUE B 1 22 HET CA 1 1 HET CA 2 1 HETNAM PTR PHOSPHOTYROSINE HETNAM QUE 3,5,7,3',4'-PENTAHYDROXYFLAVONE HETNAM CA CALCIUM ION HETSYN PTR PHOSPHONOTYROSINE FORMUL 1 PTR C9 H12 N1 O6 P1 FORMUL 3 QUE 2(C15 H10 O7) FORMUL 2 PTR C9 H12 N1 O6 P1 FORMUL 4 CA 2(CA1 2+) FORMUL 5 HOH *4(H2 O1) HELIX 1 1 SER A 134 TYR A 136 5 3 HELIX 2 2 LEU A 143 THR A 145 5 3 HELIX 3 3 ARG A 155 LEU A 162 1 8 HELIX 4 4 LEU A 223 LYS A 232 1 10 HELIX 5 5 ARG A 264 SER A 266 5 3 HELIX 6 6 VAL A 304 THR A 316 1 13 HELIX 7 7 LEU A 346 LYS A 351 1 6 HELIX 8 8 ASP A 353 SER A 356 1 4 HELIX 9 9 LEU A 360 GLN A 379 1 20 HELIX 10 10 ALA A 389 ASN A 391 5 3 HELIX 11 11 ILE A 426 TRP A 428 5 3 HELIX 12 12 PRO A 431 PHE A 436 1 6 HELIX 13 13 ILE A 441 VAL A 456 1 16 HELIX 14 14 GLU A 470 GLU A 476 1 7 HELIX 15 15 GLU A 489 CYS A 498 1 10 HELIX 16 16 PRO A 503 GLU A 505 5 3 HELIX 17 17 PHE A 509 ASP A 517 1 9 HELIX 18 18 THR A 523 SER A 525 5 3 HELIX 19 19 SER B 134 TYR B 136 5 3 HELIX 20 20 LEU B 143 THR B 145 5 3 HELIX 21 21 ARG B 155 LEU B 162 1 8 HELIX 22 22 LEU B 223 LYS B 232 1 10 HELIX 23 23 ARG B 264 SER B 266 5 3 HELIX 24 24 TYR B 286 LYS B 288 5 3 HELIX 25 25 VAL B 304 THR B 316 1 13 HELIX 26 26 LEU B 346 LYS B 351 1 6 HELIX 27 27 ASP B 353 LYS B 357 1 5 HELIX 28 28 LEU B 360 GLN B 379 1 20 HELIX 29 29 ALA B 389 ASN B 391 5 3 HELIX 30 30 ILE B 426 TRP B 428 5 3 HELIX 31 31 PRO B 431 PHE B 436 1 6 HELIX 32 32 ILE B 441 VAL B 456 1 16 HELIX 33 33 ASN B 468 GLU B 476 5 9 HELIX 34 34 GLU B 489 CYS B 498 1 10 HELIX 35 35 PRO B 503 GLU B 505 5 3 HELIX 36 36 PHE B 509 ASP B 517 1 9 HELIX 37 37 THR B 523 SER B 525 5 3 SHEET 1 A 5 VAL A 137 ARG A 139 0 SHEET 2 A 5 ILE A 85 ALA A 88 -1 N VAL A 87 O ALA A 138 SHEET 3 A 5 GLN A 107 GLU A 113 -1 N MET A 108 O VAL A 86 SHEET 4 A 5 TRP A 118 SER A 123 -1 N ARG A 122 O VAL A 109 SHEET 5 A 5 GLU A 129 PRO A 133 -1 N ILE A 132 O TRP A 119 SHEET 1 B 3 PHE A 172 ASP A 176 0 SHEET 2 B 3 TYR A 184 TYR A 191 -1 N SER A 187 O MET A 173 SHEET 3 B 3 ASP A 197 ILE A 204 -1 N ILE A 204 O TYR A 184 SHEET 1 C 5 GLY A 274 GLY A 276 0 SHEET 2 C 5 GLY A 279 TYR A 286 -1 N VAL A 281 O GLY A 274 SHEET 3 C 5 THR A 290 MET A 297 -1 N THR A 296 O GLU A 280 SHEET 4 C 5 ILE A 334 THR A 338 -1 N THR A 338 O ALA A 293 SHEET 5 C 5 ALA A 327 VAL A 329 -1 N VAL A 329 O TYR A 335 SHEET 1 D 2 ILE A 392 VAL A 394 0 SHEET 2 D 2 CYS A 400 ILE A 402 -1 N LYS A 401 O LEU A 393 SHEET 1 E 5 VAL B 137 ARG B 139 0 SHEET 2 E 5 ILE B 85 ALA B 88 -1 N VAL B 87 O ALA B 138 SHEET 3 E 5 GLN B 107 SER B 114 -1 N MET B 108 O VAL B 86 SHEET 4 E 5 TRP B 118 SER B 123 -1 N ARG B 122 O VAL B 109 SHEET 5 E 5 GLU B 129 PRO B 133 -1 N ILE B 132 O TRP B 119 SHEET 1 F 3 PHE B 172 ASP B 176 0 SHEET 2 F 3 TYR B 184 ASP B 192 -1 N SER B 187 O MET B 173 SHEET 3 F 3 GLN B 195 ILE B 204 -1 N ILE B 204 O TYR B 184 SHEET 1 G 2 ARG B 205 LEU B 207 0 SHEET 2 G 2 GLY B 211 TYR B 213 -1 N TYR B 213 O ARG B 205 SHEET 1 H 5 LEU B 325 VAL B 329 0 SHEET 2 H 5 ILE B 334 THR B 338 -1 N ILE B 337 O HIS B 326 SHEET 3 H 5 THR B 290 MET B 297 -1 N MET B 297 O ILE B 334 SHEET 4 H 5 GLY B 279 TYR B 286 -1 N TYR B 286 O THR B 290 SHEET 5 H 5 LEU B 267 LYS B 272 -1 N LYS B 271 O MET B 283 SHEET 1 I 2 ILE B 392 VAL B 394 0 SHEET 2 I 2 CYS B 400 ILE B 402 -1 N LYS B 401 O LEU B 393 SHEET 1 J 2 LEU A 267 LYS A 272 0 SHEET 2 J 2 TRP A 282 TYR A 286 -1 N THR A 285 O LYS A 268 LINK N PTR A 527 C GLN A 526 LINK C PTR A 527 N GLN A 528 LINK N PTR B 527 C GLN B 526 LINK C PTR B 527 N GLN B 528 CISPEP 1 GLU A 332 PRO A 333 0 -12.91 CISPEP 2 GLU B 332 PRO B 333 0 -3.53 CRYST1 73.500 93.300 176.900 90.00 90.00 90.00 P 21 21 21 8 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 0.013605 0.000000 0.000000 0.00000 SCALE2 0.000000 0.010718 0.000000 0.00000 SCALE3 0.000000 0.000000 0.005653 0.00000 ATOM 1 N GLU A 82 80.593 45.593 107.670 1.00 78.18 MOL1 N ATOM 2 CA GLU A 82 80.123 45.029 106.409 1.00 78.38 MOL1 C ATOM 3 C GLU A 82 79.044 46.003 105.882 1.00 78.30 MOL1 C ATOM 4 O GLU A 82 79.093 47.136 106.370 1.00 79.33 MOL1 O ATOM 5 CB GLU A 82 79.504 43.650 106.650 1.00 77.78 MOL1 C ATOM 6 1H GLU A 82 80.350 46.608 107.585 1.00 0.00 MOL1 H ATOM 7 2H GLU A 82 80.068 45.258 108.509 1.00 0.00 MOL1 H ATOM 8 3H GLU A 82 81.607 45.500 107.852 1.00 0.00 MOL1 H ATOM 9 N ASP A 83 78.119 45.717 104.928 1.00 77.01 MOL1 N ATOM 10 CA ASP A 83 77.030 46.629 104.472 1.00 74.20 MOL1 C ATOM 11 C ASP A 83 75.683 45.891 104.729 1.00 71.73 MOL1 C ATOM 12 O ASP A 83 75.741 44.661 104.945 1.00 72.82 MOL1 O ATOM 13 CB ASP A 83 77.172 46.946 102.961 1.00 73.43 MOL1 C ATOM 14 H ASP A 83 78.048 44.800 104.580 1.00 0.00 MOL1 H ATOM 15 N ILE A 84 74.463 46.467 104.696 1.00 66.42 MOL1 N ATOM 16 CA ILE A 84 73.306 45.713 105.198 1.00 61.59 MOL1 C ATOM 17 C ILE A 84 72.627 44.820 104.158 1.00 58.60 MOL1 C ATOM 18 O ILE A 84 71.995 45.297 103.204 1.00 58.64 MOL1 O ATOM 19 CB ILE A 84 72.220 46.665 105.829 1.00 62.63 MOL1 C ATOM 20 CG1 ILE A 84 72.742 48.048 106.301 1.00 64.16 MOL1 C ATOM 21 CG2 ILE A 84 71.668 45.909 107.045 1.00 60.13 MOL1 C ATOM 22 CD1 ILE A 84 72.979 49.154 105.213 1.00 64.56 MOL1 C ATOM 23 H ILE A 84 74.334 47.318 104.235 1.00 0.00 MOL1 H ATOM 24 N ILE A 85 72.778 43.507 104.354 1.00 54.44 MOL1 N ATOM 25 CA ILE A 85 72.207 42.465 103.489 1.00 51.72 MOL1 C ATOM 26 C ILE A 85 70.983 41.742 104.079 1.00 51.01 MOL1 C ATOM 27 O ILE A 85 71.046 41.036 105.087 1.00 51.28 MOL1 O ATOM 28 CB ILE A 85 73.335 41.425 103.102 1.00 51.30 MOL1 C ATOM 29 CG1 ILE A 85 72.720 40.080 102.665 1.00 50.07 MOL1 C ATOM 30 CG2 ILE A 85 74.302 41.229 104.281 1.00 53.21 MOL1 C ATOM 31 CD1 ILE A 85 73.758 38.993 102.330 1.00 50.43 MOL1 C ATOM 32 H ILE A 85 73.272 43.237 105.155 1.00 0.00 MOL1 H ATOM 33 N VAL A 86 69.843 41.889 103.415 1.00 50.46 MOL1 N ATOM 34 CA VAL A 86 68.547 41.355 103.819 1.00 49.29 MOL1 C ATOM 35 C VAL A 86 68.179 40.150 102.969 1.00 49.82 MOL1 C ATOM 36 O VAL A 86 68.904 39.825 102.017 1.00 50.45 MOL1 O ATOM 37 CB VAL A 86 67.469 42.411 103.653 1.00 48.45 MOL1 C ATOM 38 CG1 VAL A 86 67.853 43.619 104.437 1.00 49.20 MOL1 C ATOM 39 CG2 VAL A 86 67.344 42.838 102.229 1.00 48.82 MOL1 C ATOM 40 H VAL A 86 69.914 42.282 102.519 1.00 0.00 MOL1 H ATOM 41 N VAL A 87 67.037 39.514 103.228 1.00 49.86 MOL1 N ATOM 42 CA VAL A 87 66.687 38.319 102.471 1.00 51.44 MOL1 C ATOM 43 C VAL A 87 65.224 38.129 102.059 1.00 53.57 MOL1 C ATOM 44 O VAL A 87 64.259 38.374 102.794 1.00 55.52 MOL1 O ATOM 45 CB VAL A 87 67.177 37.103 103.282 1.00 48.43 MOL1 C ATOM 46 CG1 VAL A 87 66.468 37.076 104.594 1.00 48.27 MOL1 C ATOM 47 CG2 VAL A 87 66.883 35.809 102.577 1.00 48.48 MOL1 C ATOM 48 H VAL A 87 66.489 39.781 103.993 1.00 0.00 MOL1 H ATOM 49 N ALA A 88 65.051 37.647 100.840 1.00 53.68 MOL1 N ATOM 50 CA ALA A 88 63.728 37.369 100.343 1.00 53.33 MOL1 C ATOM 51 C ALA A 88 63.171 36.135 101.045 1.00 53.14 MOL1 C ATOM 52 O ALA A 88 63.759 35.053 100.988 1.00 51.39 MOL1 O ATOM 53 CB ALA A 88 63.829 37.122 98.853 1.00 53.38 MOL1 C ATOM 54 H ALA A 88 65.832 37.401 100.295 1.00 0.00 MOL1 H ATOM 55 N LEU A 89 62.117 36.360 101.816 1.00 54.58 MOL1 N ATOM 56 CA LEU A 89 61.303 35.322 102.459 1.00 56.71 MOL1 C ATOM 57 C LEU A 89 60.321 34.519 101.615 1.00 59.12 MOL1 C ATOM 58 O LEU A 89 59.989 33.356 101.879 1.00 59.44 MOL1 O ATOM 59 CB LEU A 89 60.438 35.878 103.571 1.00 53.41 MOL1 C ATOM 60 CG LEU A 89 61.073 36.024 104.885 1.00 51.38 MOL1 C ATOM 61 CD1 LEU A 89 61.696 34.659 105.223 1.00 50.92 MOL1 C ATOM 62 CD2 LEU A 89 62.020 37.214 104.873 1.00 49.99 MOL1 C ATOM 63 H LEU A 89 61.992 37.290 102.073 1.00 0.00 MOL1 H ATOM 64 N TYR A 90 59.753 35.204 100.634 1.00 61.52 MOL1 N ATOM 65 CA TYR A 90 58.759 34.632 99.748 1.00 63.11 MOL1 C ATOM 66 C TYR A 90 59.154 35.189 98.395 1.00 62.43 MOL1 C ATOM 67 O TYR A 90 59.923 36.154 98.336 1.00 62.73 MOL1 O ATOM 68 CB TYR A 90 57.338 35.126 100.003 1.00 66.78 MOL1 C ATOM 69 CG TYR A 90 56.871 35.217 101.443 1.00 70.04 MOL1 C ATOM 70 CD1 TYR A 90 56.256 34.105 102.022 1.00 71.50 MOL1 C ATOM 71 CD2 TYR A 90 57.053 36.411 102.175 1.00 70.87 MOL1 C ATOM 72 CE1 TYR A 90 55.814 34.199 103.349 1.00 73.42 MOL1 C ATOM 73 CE2 TYR A 90 56.617 36.497 103.501 1.00 70.60 MOL1 C ATOM 74 CZ TYR A 90 55.995 35.388 104.083 1.00 71.81 MOL1 C ATOM 75 OH TYR A 90 55.555 35.438 105.396 1.00 69.74 MOL1 O ATOM 76 H TYR A 90 60.099 36.093 100.403 1.00 0.00 MOL1 H ATOM 77 HH TYR A 90 55.605 36.345 105.717 1.00 0.00 MOL1 H ATOM 78 N ASP A 91 58.605 34.625 97.324 1.00 60.53 MOL1 N ATOM 79 CA ASP A 91 58.864 35.126 95.995 1.00 58.90 MOL1 C ATOM 80 C ASP A 91 58.098 36.438 95.783 1.00 59.01 MOL1 C ATOM 81 O ASP A 91 56.980 36.609 96.286 1.00 58.61 MOL1 O ATOM 82 CB ASP A 91 58.411 34.081 94.966 1.00 59.63 MOL1 C ATOM 83 CG ASP A 91 59.049 32.683 94.996 1.00 59.60 MOL1 C ATOM 84 OD1 ASP A 91 60.116 32.543 95.560 1.00 60.10 MOL1 O ATOM 85 OD2 ASP A 91 58.505 31.722 94.442 1.00 58.35 MOL1 O ATOM 86 H ASP A 91 57.896 33.970 97.453 1.00 0.00 MOL1 H ATOM 87 N TYR A 92 58.671 37.413 95.081 1.00 59.45 MOL1 N ATOM 88 CA TYR A 92 57.965 38.611 94.697 1.00 59.26 MOL1 C ATOM 89 C TYR A 92 58.090 38.660 93.176 1.00 62.67 MOL1 C ATOM 90 O TYR A 92 59.171 38.406 92.639 1.00 65.08 MOL1 O ATOM 91 CB TYR A 92 58.582 39.857 95.242 1.00 55.05 MOL1 C ATOM 92 CG TYR A 92 57.714 41.044 94.930 1.00 54.33 MOL1 C ATOM 93 CD1 TYR A 92 56.372 40.982 95.290 1.00 55.75 MOL1 C ATOM 94 CD2 TYR A 92 58.191 42.150 94.241 1.00 53.46 MOL1 C ATOM 95 CE1 TYR A 92 55.481 42.007 94.957 1.00 56.03 MOL1 C ATOM 96 CE2 TYR A 92 57.308 43.191 93.910 1.00 55.10 MOL1 C ATOM 97 CZ TYR A 92 55.941 43.116 94.264 1.00 56.32 MOL1 C ATOM 98 OH TYR A 92 54.985 44.086 93.951 1.00 56.09 MOL1 O ATOM 99 H TYR A 92 59.575 37.287 94.729 1.00 0.00 MOL1 H ATOM 100 HH TYR A 92 54.151 43.815 94.351 1.00 0.00 MOL1 H ATOM 101 N GLU A 93 56.988 39.011 92.486 1.00 64.92 MOL1 N ATOM 102 CA GLU A 93 56.835 39.085 91.027 1.00 64.23 MOL1 C ATOM 103 C GLU A 93 56.824 40.585 90.817 1.00 63.15 MOL1 C ATOM 104 O GLU A 93 55.891 41.242 91.287 1.00 62.47 MOL1 O ATOM 105 CB GLU A 93 55.469 38.537 90.516 1.00 66.86 MOL1 C ATOM 106 CG GLU A 93 54.479 37.726 91.447 1.00 72.08 MOL1 C ATOM 107 CD GLU A 93 53.734 38.381 92.643 1.00 73.74 MOL1 C ATOM 108 OE1 GLU A 93 53.184 39.477 92.490 1.00 75.89 MOL1 O ATOM 109 OE2 GLU A 93 53.685 37.780 93.727 1.00 72.05 MOL1 O ATOM 110 H GLU A 93 56.256 39.396 93.007 1.00 0.00 MOL1 H ATOM 111 N ALA A 94 57.842 41.182 90.223 1.00 63.30 MOL1 N ATOM 112 CA ALA A 94 57.844 42.624 90.005 1.00 64.65 MOL1 C ATOM 113 C ALA A 94 56.635 43.007 89.165 1.00 65.49 MOL1 C ATOM 114 O ALA A 94 56.367 42.296 88.199 1.00 67.12 MOL1 O ATOM 115 CB ALA A 94 59.074 43.049 89.249 1.00 64.80 MOL1 C ATOM 116 H ALA A 94 58.556 40.627 89.854 1.00 0.00 MOL1 H ATOM 117 N ILE A 95 55.841 44.034 89.492 1.00 66.12 MOL1 N ATOM 118 CA ILE A 95 54.650 44.423 88.717 1.00 66.59 MOL1 C ATOM 119 C ILE A 95 54.405 45.947 88.620 1.00 68.03 MOL1 C ATOM 120 O ILE A 95 53.291 46.426 88.339 1.00 68.46 MOL1 O ATOM 121 CB ILE A 95 53.349 43.782 89.309 1.00 65.38 MOL1 C ATOM 122 CG1 ILE A 95 53.210 44.161 90.779 1.00 65.28 MOL1 C ATOM 123 CG2 ILE A 95 53.359 42.274 89.103 1.00 64.83 MOL1 C ATOM 124 CD1 ILE A 95 51.760 44.429 91.199 1.00 65.66 MOL1 C ATOM 125 H ILE A 95 56.030 44.488 90.329 1.00 0.00 MOL1 H ATOM 126 N HIS A 96 55.419 46.772 88.907 1.00 68.87 MOL1 N ATOM 127 CA HIS A 96 55.361 48.239 88.868 1.00 69.66 MOL1 C ATOM 128 C HIS A 96 56.634 48.620 88.174 1.00 70.16 MOL1 C ATOM 129 O HIS A 96 57.508 47.755 88.052 1.00 70.88 MOL1 O ATOM 130 CB HIS A 96 55.400 48.910 90.239 1.00 71.16 MOL1 C ATOM 131 CG HIS A 96 54.139 48.569 91.001 1.00 73.19 MOL1 C ATOM 132 ND1 HIS A 96 54.023 47.912 92.149 1.00 73.50 MOL1 N ATOM 133 CD2 HIS A 96 52.873 48.816 90.516 1.00 73.93 MOL1 C ATOM 134 CE1 HIS A 96 52.744 47.737 92.370 1.00 75.36 MOL1 C ATOM 135 NE2 HIS A 96 52.066 48.282 91.382 1.00 75.66 MOL1 N ATOM 136 H HIS A 96 56.314 46.371 88.941 1.00 0.00 MOL1 H ATOM 137 HD1 HIS A 96 54.740 47.648 92.774 1.00 0.00 MOL1 H ATOM 138 HE2 HIS A 96 51.109 48.115 91.213 1.00 0.00 MOL1 H ATOM 139 N HIS A 97 56.829 49.893 87.817 1.00 70.59 MOL1 N ATOM 140 CA HIS A 97 58.010 50.251 87.021 1.00 69.99 MOL1 C ATOM 141 C HIS A 97 59.404 49.761 87.417 1.00 67.92 MOL1 C ATOM 142 O HIS A 97 60.016 48.994 86.671 1.00 65.57 MOL1 O ATOM 143 CB HIS A 97 58.049 51.775 86.868 1.00 71.24 MOL1 C ATOM 144 CG HIS A 97 57.237 52.200 85.663 1.00 72.11 MOL1 C ATOM 145 ND1 HIS A 97 56.771 53.413 85.393 1.00 73.43 MOL1 N ATOM 146 CD2 HIS A 97 56.855 51.350 84.644 1.00 72.26 MOL1 C ATOM 147 CE1 HIS A 97 56.122 53.338 84.257 1.00 73.67 MOL1 C ATOM 148 NE2 HIS A 97 56.181 52.093 83.822 1.00 73.98 MOL1 N ATOM 149 H HIS A 97 56.190 50.573 88.104 1.00 0.00 MOL1 H ATOM 150 HD1 HIS A 97 56.871 54.236 85.924 1.00 0.00 MOL1 H ATOM 151 HE2 HIS A 97 55.782 51.779 82.979 1.00 0.00 MOL1 H ATOM 152 N GLU A 98 59.818 50.160 88.630 1.00 66.37 MOL1 N ATOM 153 CA GLU A 98 61.145 49.860 89.159 1.00 64.20 MOL1 C ATOM 154 C GLU A 98 61.254 48.711 90.182 1.00 61.35 MOL1 C ATOM 155 O GLU A 98 62.367 48.427 90.638 1.00 61.96 MOL1 O ATOM 156 CB GLU A 98 61.717 51.148 89.795 1.00 64.91 MOL1 C ATOM 157 CG GLU A 98 62.106 52.291 88.860 1.00 64.97 MOL1 C ATOM 158 CD GLU A 98 61.399 53.596 89.169 1.00 65.41 MOL1 C ATOM 159 OE1 GLU A 98 61.889 54.379 89.997 1.00 65.49 MOL1 O ATOM 160 OE2 GLU A 98 60.347 53.803 88.567 1.00 66.07 MOL1 O ATOM 161 H GLU A 98 59.186 50.580 89.241 1.00 0.00 MOL1 H ATOM 162 N ASP A 99 60.184 48.012 90.601 1.00 57.35 MOL1 N ATOM 163 CA ASP A 99 60.309 47.037 91.692 1.00 51.99 MOL1 C ATOM 164 C ASP A 99 60.996 45.771 91.212 1.00 48.81 MOL1 C ATOM 165 O ASP A 99 60.970 45.480 90.021 1.00 49.97 MOL1 O ATOM 166 CB ASP A 99 58.914 46.726 92.281 1.00 48.38 MOL1 C ATOM 167 CG ASP A 99 57.890 46.026 91.402 1.00 45.00 MOL1 C ATOM 168 OD1 ASP A 99 58.041 45.940 90.188 1.00 42.82 MOL1 O ATOM 169 OD2 ASP A 99 56.905 45.568 91.960 1.00 42.77 MOL1 O ATOM 170 H ASP A 99 59.405 47.973 90.014 1.00 0.00 MOL1 H ATOM 171 N LEU A 100 61.568 44.978 92.081 1.00 45.57 MOL1 N ATOM 172 CA LEU A 100 62.376 43.883 91.632 1.00 43.48 MOL1 C ATOM 173 C LEU A 100 61.752 42.561 91.788 1.00 43.00 MOL1 C ATOM 174 O LEU A 100 60.903 42.339 92.635 1.00 42.73 MOL1 O ATOM 175 CB LEU A 100 63.633 43.890 92.395 1.00 41.62 MOL1 C ATOM 176 CG LEU A 100 64.857 44.230 91.672 1.00 38.74 MOL1 C ATOM 177 CD1 LEU A 100 65.740 44.931 92.656 1.00 35.78 MOL1 C ATOM 178 CD2 LEU A 100 65.395 42.978 90.975 1.00 39.00 MOL1 C ATOM 179 H LEU A 100 61.391 45.086 93.040 1.00 0.00 MOL1 H ATOM 180 N SER A 101 62.186 41.684 90.940 1.00 44.41 MOL1 N ATOM 181 CA SER A 101 61.760 40.346 91.179 1.00 48.52 MOL1 C ATOM 182 C SER A 101 62.870 39.631 91.900 1.00 50.19 MOL1 C ATOM 183 O SER A 101 64.060 39.897 91.687 1.00 50.16 MOL1 O ATOM 184 CB SER A 101 61.465 39.619 89.899 1.00 49.77 MOL1 C ATOM 185 OG SER A 101 60.297 40.178 89.333 1.00 50.63 MOL1 O ATOM 186 H SER A 101 62.857 41.877 90.260 1.00 0.00 MOL1 H ATOM 187 HG SER A 101 60.564 40.971 88.857 1.00 0.00 MOL1 H ATOM 188 N PHE A 102 62.383 38.739 92.753 1.00 53.46 MOL1 N ATOM 189 CA PHE A 102 63.180 37.842 93.543 1.00 56.80 MOL1 C ATOM 190 C PHE A 102 62.411 36.601 93.970 1.00 60.45 MOL1 C ATOM 191 O PHE A 102 61.198 36.601 94.171 1.00 58.56 MOL1 O ATOM 192 CB PHE A 102 63.704 38.543 94.784 1.00 54.58 MOL1 C ATOM 193 CG PHE A 102 62.716 39.376 95.560 1.00 50.89 MOL1 C ATOM 194 CD1 PHE A 102 61.928 38.788 96.526 1.00 49.23 MOL1 C ATOM 195 CD2 PHE A 102 62.678 40.751 95.352 1.00 50.65 MOL1 C ATOM 196 CE1 PHE A 102 61.079 39.590 97.278 1.00 50.63 MOL1 C ATOM 197 CE2 PHE A 102 61.827 41.537 96.109 1.00 49.65 MOL1 C ATOM 198 CZ PHE A 102 61.036 40.964 97.086 1.00 49.94 MOL1 C ATOM 199 H PHE A 102 61.407 38.660 92.855 1.00 0.00 MOL1 H ATOM 200 N GLN A 103 63.166 35.505 93.945 1.00 65.92 MOL1 N ATOM 201 CA GLN A 103 62.763 34.183 94.409 1.00 71.54 MOL1 C ATOM 202 C GLN A 103 63.003 34.161 95.942 1.00 73.72 MOL1 C ATOM 203 O GLN A 103 63.539 35.132 96.491 1.00 74.58 MOL1 O ATOM 204 CB GLN A 103 63.644 33.125 93.685 1.00 74.07 MOL1 C ATOM 205 CG GLN A 103 63.069 32.032 92.773 1.00 78.54 MOL1 C ATOM 206 CD GLN A 103 62.044 31.083 93.408 1.00 82.44 MOL1 C ATOM 207 OE1 GLN A 103 62.161 30.593 94.535 1.00 84.50 MOL1 O ATOM 208 NE2 GLN A 103 60.940 30.790 92.734 1.00 84.03 MOL1 N ATOM 209 H GLN A 103 64.072 35.600 93.608 1.00 0.00 MOL1 H ATOM 210 1HE2 GLN A 103 60.331 30.151 93.159 1.00 0.00 MOL1 H ATOM 211 2HE2 GLN A 103 60.793 31.194 91.855 1.00 0.00 MOL1 H ATOM 212 N LYS A 104 62.655 33.093 96.680 1.00 75.86 MOL1 N ATOM 213 CA LYS A 104 62.946 32.961 98.111 1.00 77.24 MOL1 C ATOM 214 C LYS A 104 64.427 32.561 98.168 1.00 76.16 MOL1 C ATOM 215 O LYS A 104 64.912 31.851 97.276 1.00 76.05 MOL1 O ATOM 216 CB LYS A 104 62.084 31.843 98.774 1.00 81.72 MOL1 C ATOM 217 CG LYS A 104 60.551 31.923 98.539 1.00 86.65 MOL1 C ATOM 218 CD LYS A 104 59.576 30.906 99.198 1.00 90.04 MOL1 C ATOM 219 CE LYS A 104 58.167 30.814 98.503 1.00 91.14 MOL1 C ATOM 220 NZ LYS A 104 57.341 32.024 98.459 1.00 89.53 MOL1 N ATOM 221 H LYS A 104 62.313 32.302 96.211 1.00 0.00 MOL1 H ATOM 222 1HZ LYS A 104 57.868 32.764 97.955 1.00 0.00 MOL1 H ATOM 223 2HZ LYS A 104 56.459 31.832 97.942 1.00 0.00 MOL1 H ATOM 224 3HZ LYS A 104 57.113 32.351 99.419 1.00 0.00 MOL1 H ATOM 225 N GLY A 105 65.234 33.012 99.129 1.00 74.97 MOL1 N ATOM 226 CA GLY A 105 66.654 32.625 99.169 1.00 73.52 MOL1 C ATOM 227 C GLY A 105 67.602 33.627 98.507 1.00 71.31 MOL1 C ATOM 228 O GLY A 105 68.835 33.604 98.656 1.00 71.90 MOL1 O ATOM 229 H GLY A 105 64.882 33.643 99.799 1.00 0.00 MOL1 H ATOM 230 N ASP A 106 66.997 34.513 97.731 1.00 68.47 MOL1 N ATOM 231 CA ASP A 106 67.697 35.612 97.116 1.00 66.01 MOL1 C ATOM 232 C ASP A 106 68.156 36.555 98.226 1.00 64.28 MOL1 C ATOM 233 O ASP A 106 67.381 36.824 99.157 1.00 64.14 MOL1 O ATOM 234 CB ASP A 106 66.729 36.310 96.145 1.00 65.48 MOL1 C ATOM 235 CG ASP A 106 66.367 35.543 94.871 1.00 64.88 MOL1 C ATOM 236 OD1 ASP A 106 66.436 34.310 94.875 1.00 64.89 MOL1 O ATOM 237 OD2 ASP A 106 66.029 36.185 93.868 1.00 62.94 MOL1 O ATOM 238 H ASP A 106 66.037 34.418 97.573 1.00 0.00 MOL1 H ATOM 239 N GLN A 107 69.409 37.009 98.217 1.00 61.35 MOL1 N ATOM 240 CA GLN A 107 69.817 37.997 99.204 1.00 59.08 MOL1 C ATOM 241 C GLN A 107 69.836 39.328 98.493 1.00 54.58 MOL1 C ATOM 242 O GLN A 107 69.910 39.345 97.263 1.00 54.95 MOL1 O ATOM 243 CB GLN A 107 71.194 37.688 99.754 1.00 64.50 MOL1 C ATOM 244 CG GLN A 107 71.212 36.634 100.883 1.00 68.95 MOL1 C ATOM 245 CD GLN A 107 72.424 35.701 100.789 1.00 71.61 MOL1 C ATOM 246 OE1 GLN A 107 73.557 36.047 101.145 1.00 71.37 MOL1 O ATOM 247 NE2 GLN A 107 72.211 34.496 100.241 1.00 72.66 MOL1 N ATOM 248 H GLN A 107 70.024 36.749 97.508 1.00 0.00 MOL1 H ATOM 249 1HE2 GLN A 107 72.978 33.893 100.173 1.00 0.00 MOL1 H ATOM 250 2HE2 GLN A 107 71.301 34.274 99.940 1.00 0.00 MOL1 H ATOM 251 N MET A 108 69.805 40.451 99.177 1.00 48.71 MOL1 N ATOM 252 CA MET A 108 69.620 41.737 98.536 1.00 44.86 MOL1 C ATOM 253 C MET A 108 70.363 42.730 99.356 1.00 43.16 MOL1 C ATOM 254 O MET A 108 70.596 42.423 100.507 1.00 44.75 MOL1 O ATOM 255 CB MET A 108 68.172 42.164 98.549 1.00 44.09 MOL1 C ATOM 256 CG MET A 108 67.520 42.080 97.205 1.00 44.61 MOL1 C ATOM 257 SD MET A 108 65.866 41.351 97.154 1.00 46.05 MOL1 S ATOM 258 CE MET A 108 66.349 39.669 96.956 1.00 44.24 MOL1 C ATOM 259 H MET A 108 69.890 40.430 100.160 1.00 0.00 MOL1 H ATOM 260 N VAL A 109 70.741 43.909 98.910 1.00 41.74 MOL1 N ATOM 261 CA VAL A 109 71.383 44.883 99.791 1.00 41.83 MOL1 C ATOM 262 C VAL A 109 70.454 46.057 99.828 1.00 40.84 MOL1 C ATOM 263 O VAL A 109 69.919 46.424 98.783 1.00 40.54 MOL1 O ATOM 264 CB VAL A 109 72.717 45.415 99.257 1.00 44.61 MOL1 C ATOM 265 CG1 VAL A 109 73.299 46.514 100.194 1.00 44.50 MOL1 C ATOM 266 CG2 VAL A 109 73.644 44.215 99.051 1.00 47.27 MOL1 C ATOM 267 H VAL A 109 70.589 44.127 97.970 1.00 0.00 MOL1 H ATOM 268 N VAL A 110 70.305 46.697 100.963 1.00 40.78 MOL1 N ATOM 269 CA VAL A 110 69.361 47.797 101.036 1.00 41.09 MOL1 C ATOM 270 C VAL A 110 70.011 49.184 100.911 1.00 42.64 MOL1 C ATOM 271 O VAL A 110 71.091 49.461 101.420 1.00 44.49 MOL1 O ATOM 272 CB VAL A 110 68.484 47.523 102.372 1.00 38.43 MOL1 C ATOM 273 CG1 VAL A 110 69.163 46.634 103.401 1.00 33.18 MOL1 C ATOM 274 CG2 VAL A 110 68.142 48.859 102.987 1.00 37.86 MOL1 C ATOM 275 H VAL A 110 70.916 46.495 101.703 1.00 0.00 MOL1 H ATOM 276 N LEU A 111 69.384 50.097 100.211 1.00 44.18 MOL1 N ATOM 277 CA LEU A 111 69.997 51.372 99.968 1.00 48.72 MOL1 C ATOM 278 C LEU A 111 69.111 52.531 100.386 1.00 52.22 MOL1 C ATOM 279 O LEU A 111 69.556 53.672 100.537 1.00 51.88 MOL1 O ATOM 280 CB LEU A 111 70.335 51.521 98.476 1.00 49.95 MOL1 C ATOM 281 CG LEU A 111 71.388 50.746 97.662 1.00 49.71 MOL1 C ATOM 282 CD1 LEU A 111 70.802 49.510 97.000 1.00 48.65 MOL1 C ATOM 283 CD2 LEU A 111 71.879 51.658 96.529 1.00 49.60 MOL1 C ATOM 284 H LEU A 111 68.524 49.882 99.817 1.00 0.00 MOL1 H ATOM 285 N GLU A 112 67.821 52.312 100.568 1.00 56.83 MOL1 N ATOM 286 CA GLU A 112 66.946 53.381 101.003 1.00 62.15 MOL1 C ATOM 287 C GLU A 112 65.888 52.632 101.779 1.00 63.64 MOL1 C ATOM 288 O GLU A 112 65.384 51.619 101.288 1.00 63.79 MOL1 O ATOM 289 CB GLU A 112 66.316 54.132 99.799 1.00 65.33 MOL1 C ATOM 290 CG GLU A 112 66.896 55.543 99.491 1.00 70.50 MOL1 C ATOM 291 CD GLU A 112 66.508 56.154 98.129 1.00 72.82 MOL1 C ATOM 292 OE1 GLU A 112 65.355 56.594 97.954 1.00 72.40 MOL1 O ATOM 293 OE2 GLU A 112 67.384 56.183 97.249 1.00 72.65 MOL1 O ATOM 294 H GLU A 112 67.453 51.409 100.503 1.00 0.00 MOL1 H ATOM 295 N GLU A 113 65.675 53.034 103.030 1.00 64.90 MOL1 N ATOM 296 CA GLU A 113 64.601 52.521 103.842 1.00 66.57 MOL1 C ATOM 297 C GLU A 113 63.521 53.600 103.849 1.00 67.92 MOL1 C ATOM 298 O GLU A 113 63.340 54.340 104.810 1.00 69.70 MOL1 O ATOM 299 CB GLU A 113 65.170 52.232 105.213 1.00 67.36 MOL1 C ATOM 300 CG GLU A 113 66.039 51.042 104.937 1.00 72.23 MOL1 C ATOM 301 CD GLU A 113 66.866 50.485 106.077 1.00 75.79 MOL1 C ATOM 302 OE1 GLU A 113 66.369 49.629 106.812 1.00 76.08 MOL1 O ATOM 303 OE2 GLU A 113 68.031 50.875 106.196 1.00 78.85 MOL1 O ATOM 304 H GLU A 113 66.278 53.694 103.427 1.00 0.00 MOL1 H ATOM 305 N SER A 114 62.780 53.791 102.771 1.00 68.68 MOL1 N ATOM 306 CA SER A 114 61.781 54.842 102.687 1.00 68.73 MOL1 C ATOM 307 C SER A 114 60.402 54.211 102.826 1.00 69.96 MOL1 C ATOM 308 O SER A 114 59.543 54.237 101.930 1.00 70.74 MOL1 O ATOM 309 CB SER A 114 61.949 55.537 101.348 1.00 68.52 MOL1 C ATOM 310 OG SER A 114 62.142 54.582 100.302 1.00 67.93 MOL1 O ATOM 311 H SER A 114 62.876 53.216 101.983 1.00 0.00 MOL1 H ATOM 312 HG SER A 114 61.344 54.035 100.213 1.00 0.00 MOL1 H ATOM 313 N GLY A 116 60.192 53.530 103.948 1.00 69.79 MOL1 N ATOM 314 CA GLY A 116 58.876 52.971 104.205 1.00 68.72 MOL1 C ATOM 315 C GLY A 116 58.643 51.587 103.621 1.00 67.81 MOL1 C ATOM 316 O GLY A 116 59.524 50.721 103.665 1.00 68.67 MOL1 O ATOM 317 H GLY A 116 60.931 53.391 104.576 1.00 0.00 MOL1 H ATOM 318 N GLU A 117 57.469 51.377 103.031 1.00 65.45 MOL1 N ATOM 319 CA GLU A 117 57.075 50.036 102.628 1.00 62.95 MOL1 C ATOM 320 C GLU A 117 57.919 49.461 101.504 1.00 60.50 MOL1 C ATOM 321 O GLU A 117 57.973 48.250 101.288 1.00 59.57 MOL1 O ATOM 322 CB GLU A 117 55.601 50.060 102.230 1.00 65.45 MOL1 C ATOM 323 CG GLU A 117 54.739 50.946 103.169 1.00 68.72 MOL1 C ATOM 324 CD GLU A 117 53.235 50.678 103.234 1.00 70.67 MOL1 C ATOM 325 OE1 GLU A 117 52.801 49.601 102.781 1.00 71.83 MOL1 O ATOM 326 OE2 GLU A 117 52.521 51.546 103.772 1.00 69.26 MOL1 O ATOM 327 H GLU A 117 56.891 52.147 102.847 1.00 0.00 MOL1 H ATOM 328 N TRP A 118 58.628 50.327 100.796 1.00 58.47 MOL1 N ATOM 329 CA TRP A 118 59.465 49.906 99.699 1.00 56.68 MOL1 C ATOM 330 C TRP A 118 60.855 50.414 99.968 1.00 55.82 MOL1 C ATOM 331 O TRP A 118 61.037 51.632 100.162 1.00 54.17 MOL1 O ATOM 332 CB TRP A 118 59.045 50.516 98.396 1.00 57.23 MOL1 C ATOM 333 CG TRP A 118 57.694 50.126 97.838 1.00 56.64 MOL1 C ATOM 334 CD1 TRP A 118 56.542 50.798 98.162 1.00 57.12 MOL1 C ATOM 335 CD2 TRP A 118 57.491 49.103 96.973 1.00 56.45 MOL1 C ATOM 336 NE1 TRP A 118 55.588 50.187 97.503 1.00 56.11 MOL1 N ATOM 337 CE2 TRP A 118 56.106 49.180 96.778 1.00 56.47 MOL1 C ATOM 338 CE3 TRP A 118 58.275 48.147 96.337 1.00 57.24 MOL1 C ATOM 339 CZ2 TRP A 118 55.477 48.273 95.937 1.00 56.70 MOL1 C ATOM 340 CZ3 TRP A 118 57.638 47.244 95.493 1.00 58.40 MOL1 C ATOM 341 CH2 TRP A 118 56.256 47.308 95.293 1.00 58.18 MOL1 C ATOM 342 H TRP A 118 58.663 51.273 101.034 1.00 0.00 MOL1 H ATOM 343 HE1 TRP A 118 54.629 50.415 97.572 1.00 0.00 MOL1 H ATOM 344 N TRP A 119 61.807 49.478 99.956 1.00 55.54 MOL1 N ATOM 345 CA TRP A 119 63.221 49.779 100.170 1.00 56.00 MOL1 C ATOM 346 C TRP A 119 64.047 49.661 98.902 1.00 54.56 MOL1 C ATOM 347 O TRP A 119 63.749 48.761 98.108 1.00 54.60 MOL1 O ATOM 348 CB TRP A 119 63.797 48.836 101.212 1.00 59.31 MOL1 C ATOM 349 CG TRP A 119 63.350 49.090 102.653 1.00 63.11 MOL1 C ATOM 350 CD1 TRP A 119 62.493 50.104 103.008 1.00 63.69 MOL1 C ATOM 351 CD2 TRP A 119 63.743 48.354 103.730 1.00 64.51 MOL1 C ATOM 352 NE1 TRP A 119 62.337 50.013 104.298 1.00 64.72 MOL1 N ATOM 353 CE2 TRP A 119 63.066 48.992 104.774 1.00 65.39 MOL1 C ATOM 354 CE3 TRP A 119 64.562 47.256 103.964 1.00 65.99 MOL1 C ATOM 355 CZ2 TRP A 119 63.204 48.535 106.082 1.00 67.34 MOL1 C ATOM 356 CZ3 TRP A 119 64.704 46.793 105.273 1.00 68.07 MOL1 C ATOM 357 CH2 TRP A 119 64.032 47.427 106.326 1.00 68.65 MOL1 C ATOM 358 H TRP A 119 61.533 48.551 99.784 1.00 0.00 MOL1 H ATOM 359 HE1 TRP A 119 61.612 50.457 104.786 1.00 0.00 MOL1 H ATOM 360 N LYS A 120 65.068 50.476 98.608 1.00 53.04 MOL1 N ATOM 361 CA LYS A 120 65.779 50.291 97.332 1.00 52.11 MOL1 C ATOM 362 C LYS A 120 66.858 49.218 97.482 1.00 48.85 MOL1 C ATOM 363 O LYS A 120 67.824 49.405 98.220 1.00 48.29 MOL1 O ATOM 364 CB LYS A 120 66.414 51.638 96.828 1.00 54.29 MOL1 C ATOM 365 CG LYS A 120 66.893 51.659 95.348 1.00 54.10 MOL1 C ATOM 366 CD LYS A 120 66.954 53.048 94.715 1.00 54.63 MOL1 C ATOM 367 CE LYS A 120 67.166 52.919 93.207 1.00 56.46 MOL1 C ATOM 368 NZ LYS A 120 66.869 54.162 92.499 1.00 56.45 MOL1 N ATOM 369 H LYS A 120 65.317 51.169 99.245 1.00 0.00 MOL1 H ATOM 370 1HZ LYS A 120 67.395 54.943 92.942 1.00 0.00 MOL1 H ATOM 371 2HZ LYS A 120 67.161 54.066 91.504 1.00 0.00 MOL1 H ATOM 372 3HZ LYS A 120 65.848 54.355 92.548 1.00 0.00 MOL1 H ATOM 373 N ALA A 121 66.692 48.077 96.831 1.00 44.78 MOL1 N ATOM 374 CA ALA A 121 67.596 46.977 97.028 1.00 41.93 MOL1 C ATOM 375 C ALA A 121 68.277 46.581 95.748 1.00 39.68 MOL1 C ATOM 376 O ALA A 121 67.861 46.948 94.654 1.00 40.10 MOL1 O ATOM 377 CB ALA A 121 66.866 45.748 97.570 1.00 42.52 MOL1 C ATOM 378 H ALA A 121 66.045 48.044 96.098 1.00 0.00 MOL1 H ATOM 379 N ARG A 122 69.348 45.827 95.879 1.00 36.58 MOL1 N ATOM 380 CA ARG A 122 70.099 45.375 94.748 1.00 34.22 MOL1 C ATOM 381 C ARG A 122 70.078 43.916 94.953 1.00 31.57 MOL1 C ATOM 382 O ARG A 122 70.558 43.483 95.997 1.00 31.37 MOL1 O ATOM 383 CB ARG A 122 71.551 45.819 94.791 1.00 38.94 MOL1 C ATOM 384 CG ARG A 122 72.466 45.477 93.571 1.00 44.57 MOL1 C ATOM 385 CD ARG A 122 73.962 45.648 93.839 1.00 49.19 MOL1 C ATOM 386 NE ARG A 122 74.343 46.944 94.431 1.00 53.99 MOL1 N ATOM 387 CZ ARG A 122 75.312 47.067 95.383 1.00 55.36 MOL1 C ATOM 388 NH1 ARG A 122 75.999 45.998 95.869 1.00 55.61 MOL1 N ATOM 389 NH2 ARG A 122 75.607 48.294 95.854 1.00 54.68 MOL1 N ATOM 390 H ARG A 122 69.652 45.623 96.786 1.00 0.00 MOL1 H ATOM 391 HE ARG A 122 73.866 47.752 94.143 1.00 0.00 MOL1 H ATOM 392 1HH1 ARG A 122 75.774 45.070 95.576 1.00 0.00 MOL1 H ATOM 393 2HH1 ARG A 122 76.683 46.141 96.586 1.00 0.00 MOL1 H ATOM 394 1HH2 ARG A 122 75.125 49.095 95.502 1.00 0.00 MOL1 H ATOM 395 2HH2 ARG A 122 76.322 48.406 96.543 1.00 0.00 MOL1 H ATOM 396 N SER A 123 69.542 43.145 94.044 1.00 30.07 MOL1 N ATOM 397 CA SER A 123 69.602 41.740 94.245 1.00 31.88 MOL1 C ATOM 398 C SER A 123 71.036 41.384 94.099 1.00 34.67 MOL1 C ATOM 399 O SER A 123 71.681 41.675 93.115 1.00 38.43 MOL1 O ATOM 400 CB SER A 123 68.845 40.970 93.213 1.00 31.82 MOL1 C ATOM 401 OG SER A 123 69.078 39.554 93.202 1.00 29.89 MOL1 O ATOM 402 H SER A 123 69.265 43.534 93.185 1.00 0.00 MOL1 H ATOM 403 HG SER A 123 68.297 39.155 92.791 1.00 0.00 MOL1 H ATOM 404 N LEU A 124 71.515 40.741 95.120 1.00 37.96 MOL1 N ATOM 405 CA LEU A 124 72.815 40.088 95.141 1.00 40.23 MOL1 C ATOM 406 C LEU A 124 72.776 39.064 94.008 1.00 40.94 MOL1 C ATOM 407 O LEU A 124 73.807 38.814 93.384 1.00 42.98 MOL1 O ATOM 408 CB LEU A 124 72.980 39.371 96.497 1.00 42.03 MOL1 C ATOM 409 CG LEU A 124 74.265 39.195 97.277 1.00 43.26 MOL1 C ATOM 410 CD1 LEU A 124 75.063 37.961 96.758 1.00 44.49 MOL1 C ATOM 411 CD2 LEU A 124 74.922 40.602 97.306 1.00 42.46 MOL1 C ATOM 412 H LEU A 124 70.968 40.708 95.931 1.00 0.00 MOL1 H ATOM 413 N ALA A 125 71.577 38.503 93.756 1.00 41.15 MOL1 N ATOM 414 CA ALA A 125 71.311 37.457 92.762 1.00 42.12 MOL1 C ATOM 415 C ALA A 125 71.152 37.845 91.260 1.00 42.03 MOL1 C ATOM 416 O ALA A 125 71.310 37.018 90.336 1.00 40.68 MOL1 O ATOM 417 CB ALA A 125 70.040 36.695 93.190 1.00 40.78 MOL1 C ATOM 418 H ALA A 125 70.814 38.858 94.253 1.00 0.00 MOL1 H ATOM 419 N THR A 126 70.779 39.110 90.998 1.00 39.78 MOL1 N ATOM 420 CA THR A 126 70.579 39.547 89.636 1.00 34.58 MOL1 C ATOM 421 C THR A 126 71.549 40.644 89.300 1.00 34.57 MOL1 C ATOM 422 O THR A 126 71.781 40.924 88.124 1.00 36.03 MOL1 O ATOM 423 CB THR A 126 69.175 40.064 89.456 1.00 30.34 MOL1 C ATOM 424 OG1 THR A 126 69.065 41.177 90.327 1.00 27.08 MOL1 O ATOM 425 CG2 THR A 126 68.116 39.021 89.734 1.00 30.47 MOL1 C ATOM 426 H THR A 126 70.608 39.735 91.729 1.00 0.00 MOL1 H ATOM 427 HG1 THR A 126 68.179 41.544 90.203 1.00 0.00 MOL1 H ATOM 428 N ARG A 127 72.069 41.293 90.331 1.00 32.06 MOL1 N ATOM 429 CA ARG A 127 72.850 42.500 90.224 1.00 32.62 MOL1 C ATOM 430 C ARG A 127 71.986 43.680 89.845 1.00 32.63 MOL1 C ATOM 431 O ARG A 127 72.429 44.824 89.818 1.00 32.87 MOL1 O ATOM 432 CB ARG A 127 73.956 42.398 89.192 1.00 34.54 MOL1 C ATOM 433 CG ARG A 127 74.850 41.227 89.524 1.00 39.55 MOL1 C ATOM 434 CD ARG A 127 75.344 41.234 90.932 1.00 43.09 MOL1 C ATOM 435 NE ARG A 127 75.772 42.585 91.216 1.00 46.90 MOL1 N ATOM 436 CZ ARG A 127 76.406 42.885 92.324 1.00 50.44 MOL1 C ATOM 437 NH1 ARG A 127 76.666 41.963 93.265 1.00 52.15 MOL1 N ATOM 438 NH2 ARG A 127 76.750 44.162 92.447 1.00 52.15 MOL1 N ATOM 439 H ARG A 127 71.915 40.950 91.228 1.00 0.00 MOL1 H ATOM 440 HE ARG A 127 75.521 43.327 90.641 1.00 0.00 MOL1 H ATOM 441 1HH1 ARG A 127 76.352 41.019 93.156 1.00 0.00 MOL1 H ATOM 442 2HH1 ARG A 127 77.144 42.227 94.103 1.00 0.00 MOL1 H ATOM 443 1HH2 ARG A 127 76.549 44.802 91.704 1.00 0.00 MOL1 H ATOM 444 2HH2 ARG A 127 77.263 44.465 93.253 1.00 0.00 MOL1 H ATOM 445 N LYS A 128 70.710 43.481 89.599 1.00 33.30 MOL1 N ATOM 446 CA LYS A 128 69.882 44.589 89.194 1.00 35.23 MOL1 C ATOM 447 C LYS A 128 69.547 45.364 90.462 1.00 35.24 MOL1 C ATOM 448 O LYS A 128 69.385 44.729 91.498 1.00 35.53 MOL1 O ATOM 449 CB LYS A 128 68.593 44.094 88.551 1.00 35.89 MOL1 C ATOM 450 CG LYS A 128 68.584 43.175 87.335 1.00 36.17 MOL1 C ATOM 451 CD LYS A 128 67.112 42.813 87.018 1.00 39.63 MOL1 C ATOM 452 CE LYS A 128 66.810 41.788 85.907 1.00 39.41 MOL1 C ATOM 453 NZ LYS A 128 65.434 41.352 86.079 1.00 40.52 MOL1 N ATOM 454 H LYS A 128 70.297 42.655 89.901 1.00 0.00 MOL1 H ATOM 455 1HZ LYS A 128 64.809 42.177 86.012 1.00 0.00 MOL1 H ATOM 456 2HZ LYS A 128 65.198 40.666 85.335 1.00 0.00 MOL1 H ATOM 457 3HZ LYS A 128 65.343 40.912 87.017 1.00 0.00 MOL1 H ATOM 458 N GLU A 129 69.488 46.684 90.474 1.00 37.63 MOL1 N ATOM 459 CA GLU A 129 69.031 47.457 91.637 1.00 42.34 MOL1 C ATOM 460 C GLU A 129 67.547 47.716 91.351 1.00 44.68 MOL1 C ATOM 461 O GLU A 129 67.027 47.233 90.333 1.00 45.48 MOL1 O ATOM 462 CB GLU A 129 69.774 48.830 91.788 1.00 43.00 MOL1 C ATOM 463 CG GLU A 129 71.282 48.603 91.530 1.00 47.31 MOL1 C ATOM 464 CD GLU A 129 72.295 49.699 91.858 1.00 48.94 MOL1 C ATOM 465 OE1 GLU A 129 71.890 50.875 91.883 1.00 52.23 MOL1 O ATOM 466 OE2 GLU A 129 73.478 49.366 92.074 1.00 46.61 MOL1 O ATOM 467 H GLU A 129 69.710 47.161 89.645 1.00 0.00 MOL1 H ATOM 468 N GLY A 130 66.824 48.416 92.229 1.00 46.08 MOL1 N ATOM 469 CA GLY A 130 65.424 48.707 92.013 1.00 47.02 MOL1 C ATOM 470 C GLY A 130 64.752 48.705 93.359 1.00 47.95 MOL1 C ATOM 471 O GLY A 130 65.439 48.965 94.341 1.00 49.45 MOL1 O ATOM 472 H GLY A 130 67.173 48.563 93.135 1.00 0.00 MOL1 H ATOM 473 N TYR A 131 63.452 48.455 93.504 1.00 47.65 MOL1 N ATOM 474 CA TYR A 131 62.828 48.513 94.819 1.00 46.97 MOL1 C ATOM 475 C TYR A 131 62.349 47.150 95.249 1.00 47.05 MOL1 C ATOM 476 O TYR A 131 62.050 46.256 94.448 1.00 47.40 MOL1 O ATOM 477 CB TYR A 131 61.630 49.458 94.841 1.00 46.21 MOL1 C ATOM 478 CG TYR A 131 61.960 50.946 94.748 1.00 45.90 MOL1 C ATOM 479 CD1 TYR A 131 62.567 51.601 95.814 1.00 45.69 MOL1 C ATOM 480 CD2 TYR A 131 61.607 51.667 93.609 1.00 46.73 MOL1 C ATOM 481 CE1 TYR A 131 62.822 52.969 95.761 1.00 46.87 MOL1 C ATOM 482 CE2 TYR A 131 61.863 53.042 93.543 1.00 48.54 MOL1 C ATOM 483 CZ TYR A 131 62.466 53.691 94.623 1.00 48.53 MOL1 C ATOM 484 OH TYR A 131 62.688 55.069 94.571 1.00 51.57 MOL1 O ATOM 485 H TYR A 131 62.935 48.190 92.717 1.00 0.00 MOL1 H ATOM 486 HH TYR A 131 62.646 55.374 93.661 1.00 0.00 MOL1 H ATOM 487 N ILE A 132 62.243 47.039 96.560 1.00 47.13 MOL1 N ATOM 488 CA ILE A 132 61.837 45.829 97.248 1.00 46.40 MOL1 C ATOM 489 C ILE A 132 60.606 46.099 98.173 1.00 46.64 MOL1 C ATOM 490 O ILE A 132 60.412 47.206 98.730 1.00 46.66 MOL1 O ATOM 491 CB ILE A 132 63.174 45.410 97.949 1.00 45.65 MOL1 C ATOM 492 CG1 ILE A 132 63.465 44.026 97.525 1.00 43.53 MOL1 C ATOM 493 CG2 ILE A 132 63.136 45.578 99.485 1.00 45.69 MOL1 C ATOM 494 CD1 ILE A 132 63.873 44.088 96.084 1.00 44.16 MOL1 C ATOM 495 H ILE A 132 62.423 47.822 97.120 1.00 0.00 MOL1 H ATOM 496 N PRO A 133 59.691 45.142 98.355 1.00 44.91 MOL1 N ATOM 497 CA PRO A 133 58.703 45.193 99.438 1.00 45.43 MOL1 C ATOM 498 C PRO A 133 59.280 44.885 100.842 1.00 45.36 MOL1 C ATOM 499 O PRO A 133 59.627 43.715 101.086 1.00 45.59 MOL1 O ATOM 500 CB PRO A 133 57.636 44.223 98.900 1.00 44.05 MOL1 C ATOM 501 CG PRO A 133 58.385 43.234 98.047 1.00 43.13 MOL1 C ATOM 502 CD PRO A 133 59.361 44.143 97.349 1.00 44.66 MOL1 C ATOM 503 N SER A 134 59.393 45.813 101.814 1.00 44.23 MOL1 N ATOM 504 CA SER A 134 60.093 45.519 103.059 1.00 43.89 MOL1 C ATOM 505 C SER A 134 59.497 44.361 103.813 1.00 45.63 MOL1 C ATOM 506 O SER A 134 60.223 43.594 104.429 1.00 47.37 MOL1 O ATOM 507 CB SER A 134 60.121 46.711 103.984 1.00 41.68 MOL1 C ATOM 508 OG SER A 134 59.225 47.706 103.549 1.00 42.37 MOL1 O ATOM 509 H SER A 134 58.957 46.690 101.737 1.00 0.00 MOL1 H ATOM 510 HG SER A 134 59.556 48.585 103.779 1.00 0.00 MOL1 H ATOM 511 N ASN A 135 58.199 44.137 103.705 1.00 46.35 MOL1 N ATOM 512 CA ASN A 135 57.613 42.986 104.341 1.00 47.33 MOL1 C ATOM 513 C ASN A 135 57.827 41.677 103.573 1.00 47.86 MOL1 C ATOM 514 O ASN A 135 57.095 40.709 103.776 1.00 48.49 MOL1 O ATOM 515 CB ASN A 135 56.093 43.280 104.608 1.00 50.33 MOL1 C ATOM 516 CG ASN A 135 55.162 43.817 103.508 1.00 53.03 MOL1 C ATOM 517 OD1 ASN A 135 55.466 44.751 102.755 1.00 55.91 MOL1 O ATOM 518 ND2 ASN A 135 53.961 43.275 103.384 1.00 52.91 MOL1 N ATOM 519 H ASN A 135 57.645 44.763 103.190 1.00 0.00 MOL1 H ATOM 520 1HD2 ASN A 135 53.380 43.616 102.666 1.00 0.00 MOL1 H ATOM 521 2HD2 ASN A 135 53.725 42.542 103.986 1.00 0.00 MOL1 H ATOM 522 N TYR A 136 58.773 41.521 102.652 1.00 48.83 MOL1 N ATOM 523 CA TYR A 136 59.050 40.208 102.090 1.00 50.88 MOL1 C ATOM 524 C TYR A 136 60.468 39.862 102.489 1.00 52.44 MOL1 C ATOM 525 O TYR A 136 60.956 38.754 102.297 1.00 51.34 MOL1 O ATOM 526 CB TYR A 136 58.932 40.196 100.547 1.00 52.24 MOL1 C ATOM 527 CG TYR A 136 57.500 40.096 99.950 1.00 54.71 MOL1 C ATOM 528 CD1 TYR A 136 56.560 41.100 100.230 1.00 53.81 MOL1 C ATOM 529 CD2 TYR A 136 57.094 39.019 99.125 1.00 54.42 MOL1 C ATOM 530 CE1 TYR A 136 55.267 41.054 99.713 1.00 52.12 MOL1 C ATOM 531 CE2 TYR A 136 55.788 38.967 98.607 1.00 53.34 MOL1 C ATOM 532 CZ TYR A 136 54.879 39.995 98.911 1.00 53.07 MOL1 C ATOM 533 OH TYR A 136 53.566 40.011 98.449 1.00 54.14 MOL1 O ATOM 534 H TYR A 136 59.338 42.272 102.376 1.00 0.00 MOL1 H ATOM 535 HH TYR A 136 53.290 39.118 98.213 1.00 0.00 MOL1 H ATOM 536 N VAL A 137 61.175 40.800 103.079 1.00 55.22 MOL1 N ATOM 537 CA VAL A 137 62.541 40.582 103.423 1.00 59.80 MOL1 C ATOM 538 C VAL A 137 62.650 40.738 104.908 1.00 65.58 MOL1 C ATOM 539 O VAL A 137 61.747 41.252 105.564 1.00 67.24 MOL1 O ATOM 540 CB VAL A 137 63.514 41.588 102.756 1.00 57.87 MOL1 C ATOM 541 CG1 VAL A 137 63.358 41.370 101.272 1.00 57.23 MOL1 C ATOM 542 CG2 VAL A 137 63.281 43.046 103.149 1.00 56.14 MOL1 C ATOM 543 H VAL A 137 60.743 41.575 103.492 1.00 0.00 MOL1 H ATOM 544 N ALA A 138 63.775 40.274 105.433 1.00 71.74 MOL1 N ATOM 545 CA ALA A 138 64.151 40.413 106.837 1.00 76.52 MOL1 C ATOM 546 C ALA A 138 65.681 40.467 106.886 1.00 79.34 MOL1 C ATOM 547 O ALA A 138 66.307 40.088 105.885 1.00 79.90 MOL1 O ATOM 548 CB ALA A 138 63.654 39.201 107.615 1.00 76.45 MOL1 C ATOM 549 H ALA A 138 64.364 39.739 104.861 1.00 0.00 MOL1 H ATOM 550 N ARG A 139 66.344 40.963 107.942 1.00 82.56 MOL1 N ATOM 551 CA ARG A 139 67.817 40.971 108.007 1.00 86.15 MOL1 C ATOM 552 C ARG A 139 68.301 39.495 108.102 1.00 86.96 MOL1 C ATOM 553 O ARG A 139 67.641 38.712 108.802 1.00 87.35 MOL1 O ATOM 554 CB ARG A 139 68.166 41.863 109.226 1.00 88.76 MOL1 C ATOM 555 CG ARG A 139 69.618 42.275 109.582 1.00 92.25 MOL1 C ATOM 556 CD ARG A 139 69.727 43.128 110.896 1.00 94.37 MOL1 C ATOM 557 NE ARG A 139 68.983 42.517 112.004 1.00 96.27 MOL1 N ATOM 558 CZ ARG A 139 69.462 42.132 113.206 1.00 96.42 MOL1 C ATOM 559 NH1 ARG A 139 70.736 42.273 113.580 1.00 95.82 MOL1 N ATOM 560 NH2 ARG A 139 68.602 41.534 114.042 1.00 96.17 MOL1 N ATOM 561 H ARG A 139 65.829 41.291 108.707 1.00 0.00 MOL1 H ATOM 562 HE ARG A 139 68.018 42.398 111.874 1.00 0.00 MOL1 H ATOM 563 1HH1 ARG A 139 71.406 42.675 112.958 1.00 0.00 MOL1 H ATOM 564 2HH1 ARG A 139 71.011 41.966 114.492 1.00 0.00 MOL1 H ATOM 565 1HH2 ARG A 139 67.650 41.417 113.751 1.00 0.00 MOL1 H ATOM 566 2HH2 ARG A 139 68.879 41.244 114.957 1.00 0.00 MOL1 H ATOM 567 N VAL A 140 69.384 39.020 107.447 1.00 87.62 MOL1 N ATOM 568 CA VAL A 140 69.712 37.584 107.399 1.00 88.01 MOL1 C ATOM 569 C VAL A 140 70.141 36.962 108.725 1.00 87.56 MOL1 C ATOM 570 O VAL A 140 70.799 37.549 109.587 1.00 86.16 MOL1 O ATOM 571 CB VAL A 140 70.834 37.289 106.325 1.00 89.75 MOL1 C ATOM 572 CG1 VAL A 140 70.955 35.784 106.046 1.00 90.32 MOL1 C ATOM 573 CG2 VAL A 140 70.482 37.921 104.988 1.00 90.53 MOL1 C ATOM 574 H VAL A 140 69.972 39.654 106.978 1.00 0.00 MOL1 H ATOM 575 N ASP A 141 69.653 35.724 108.838 1.00 88.02 MOL1 N ATOM 576 CA ASP A 141 69.775 34.826 109.978 1.00 88.81 MOL1 C ATOM 577 C ASP A 141 69.174 35.352 111.294 1.00 88.19 MOL1 C ATOM 578 O ASP A 141 69.323 34.719 112.344 1.00 88.64 MOL1 O ATOM 579 CB ASP A 141 71.274 34.422 110.140 1.00 89.70 MOL1 C ATOM 580 CG ASP A 141 71.746 33.257 109.246 1.00 91.26 MOL1 C ATOM 581 OD1 ASP A 141 71.130 32.960 108.214 1.00 91.38 MOL1 O ATOM 582 OD2 ASP A 141 72.750 32.630 109.593 1.00 91.84 MOL1 O ATOM 583 H ASP A 141 69.090 35.414 108.103 1.00 0.00 MOL1 H ATOM 584 N SER A 142 68.420 36.471 111.259 1.00 87.12 MOL1 N ATOM 585 CA SER A 142 67.675 36.960 112.408 1.00 85.47 MOL1 C ATOM 586 C SER A 142 66.369 36.169 112.456 1.00 85.35 MOL1 C ATOM 587 O SER A 142 65.892 35.678 111.430 1.00 84.42 MOL1 O ATOM 588 CB SER A 142 67.374 38.464 112.278 1.00 84.18 MOL1 C ATOM 589 OG SER A 142 66.383 38.845 111.332 1.00 79.84 MOL1 O ATOM 590 H SER A 142 68.375 37.004 110.441 1.00 0.00 MOL1 H ATOM 591 HG SER A 142 66.752 38.813 110.438 1.00 0.00 MOL1 H ATOM 592 N LEU A 143 65.734 36.108 113.625 1.00 85.57 MOL1 N ATOM 593 CA LEU A 143 64.561 35.277 113.929 1.00 86.17 MOL1 C ATOM 594 C LEU A 143 63.658 34.716 112.824 1.00 84.86 MOL1 C ATOM 595 O LEU A 143 63.658 33.524 112.487 1.00 84.16 MOL1 O ATOM 596 CB LEU A 143 63.628 36.029 114.916 1.00 88.88 MOL1 C ATOM 597 CG LEU A 143 63.895 36.366 116.400 1.00 90.54 MOL1 C ATOM 598 CD1 LEU A 143 64.189 35.064 117.138 1.00 90.25 MOL1 C ATOM 599 CD2 LEU A 143 65.019 37.407 116.531 1.00 92.26 MOL1 C ATOM 600 H LEU A 143 66.096 36.665 114.341 1.00 0.00 MOL1 H ATOM 601 N GLU A 144 63.038 35.720 112.203 1.00 82.20 MOL1 N ATOM 602 CA GLU A 144 61.970 35.608 111.239 1.00 80.77 MOL1 C ATOM 603 C GLU A 144 62.224 34.584 110.158 1.00 79.25 MOL1 C ATOM 604 O GLU A 144 61.348 33.856 109.694 1.00 78.31 MOL1 O ATOM 605 CB GLU A 144 61.763 36.972 110.620 1.00 82.50 MOL1 C ATOM 606 CG GLU A 144 61.536 38.133 111.603 1.00 87.43 MOL1 C ATOM 607 CD GLU A 144 62.743 39.027 111.954 1.00 89.92 MOL1 C ATOM 608 OE1 GLU A 144 63.645 38.587 112.674 1.00 90.23 MOL1 O ATOM 609 OE2 GLU A 144 62.773 40.188 111.522 1.00 91.68 MOL1 O ATOM 610 H GLU A 144 63.426 36.599 112.341 1.00 0.00 MOL1 H ATOM 611 N THR A 145 63.501 34.570 109.801 1.00 78.53 MOL1 N ATOM 612 CA THR A 145 64.069 33.688 108.793 1.00 77.86 MOL1 C ATOM 613 C THR A 145 63.630 32.240 108.923 1.00 77.84 MOL1 C ATOM 614 O THR A 145 63.277 31.525 107.979 1.00 78.10 MOL1 O ATOM 615 CB THR A 145 65.602 33.784 108.906 1.00 77.20 MOL1 C ATOM 616 OG1 THR A 145 65.895 35.167 108.733 1.00 75.45 MOL1 O ATOM 617 CG2 THR A 145 66.363 32.872 107.943 1.00 76.35 MOL1 C ATOM 618 H THR A 145 64.121 35.190 110.241 1.00 0.00 MOL1 H ATOM 619 HG1 THR A 145 66.039 35.571 109.594 1.00 0.00 MOL1 H ATOM 620 N GLU A 146 63.690 31.823 110.178 1.00 77.57 MOL1 N ATOM 621 CA GLU A 146 63.502 30.448 110.485 1.00 76.72 MOL1 C ATOM 622 C GLU A 146 62.023 30.107 110.422 1.00 74.24 MOL1 C ATOM 623 O GLU A 146 61.228 30.389 111.303 1.00 74.73 MOL1 O ATOM 624 CB GLU A 146 64.203 30.272 111.843 1.00 79.23 MOL1 C ATOM 625 CG GLU A 146 65.781 30.235 111.855 1.00 83.53 MOL1 C ATOM 626 CD GLU A 146 66.485 28.959 111.297 1.00 86.56 MOL1 C ATOM 627 OE1 GLU A 146 66.122 27.840 111.681 1.00 86.98 MOL1 O ATOM 628 OE2 GLU A 146 67.416 29.071 110.483 1.00 88.28 MOL1 O ATOM 629 H GLU A 146 63.711 32.477 110.908 1.00 0.00 MOL1 H ATOM 630 N GLU A 147 61.676 29.545 109.274 1.00 71.44 MOL1 N ATOM 631 CA GLU A 147 60.370 29.032 108.896 1.00 69.46 MOL1 C ATOM 632 C GLU A 147 59.225 28.906 109.882 1.00 67.01 MOL1 C ATOM 633 O GLU A 147 58.086 29.205 109.546 1.00 66.16 MOL1 O ATOM 634 CB GLU A 147 60.593 27.654 108.237 1.00 71.92 MOL1 C ATOM 635 CG GLU A 147 61.013 27.510 106.741 1.00 73.80 MOL1 C ATOM 636 CD GLU A 147 59.909 27.647 105.675 1.00 74.95 MOL1 C ATOM 637 OE1 GLU A 147 59.568 28.780 105.310 1.00 74.73 MOL1 O ATOM 638 OE2 GLU A 147 59.412 26.622 105.188 1.00 75.18 MOL1 O ATOM 639 H GLU A 147 62.350 29.587 108.566 1.00 0.00 MOL1 H ATOM 640 N TRP A 148 59.574 28.390 111.069 1.00 65.26 MOL1 N ATOM 641 CA TRP A 148 58.669 28.118 112.194 1.00 63.10 MOL1 C ATOM 642 C TRP A 148 58.342 29.276 113.110 1.00 60.67 MOL1 C ATOM 643 O TRP A 148 57.527 29.156 114.032 1.00 61.68 MOL1 O ATOM 644 CB TRP A 148 59.205 27.040 113.113 1.00 62.59 MOL1 C ATOM 645 CG TRP A 148 60.711 27.108 113.401 1.00 64.41 MOL1 C ATOM 646 CD1 TRP A 148 61.534 26.150 112.824 1.00 63.80 MOL1 C ATOM 647 CD2 TRP A 148 61.398 27.991 114.239 1.00 62.78 MOL1 C ATOM 648 NE1 TRP A 148 62.725 26.404 113.297 1.00 63.75 MOL1 N ATOM 649 CE2 TRP A 148 62.709 27.476 114.136 1.00 62.48 MOL1 C ATOM 650 CE3 TRP A 148 61.175 29.109 115.061 1.00 61.35 MOL1 C ATOM 651 CZ2 TRP A 148 63.775 28.061 114.842 1.00 60.17 MOL1 C ATOM 652 CZ3 TRP A 148 62.243 29.695 115.765 1.00 60.62 MOL1 C ATOM 653 CH2 TRP A 148 63.533 29.172 115.656 1.00 60.05 MOL1 C ATOM 654 H TRP A 148 60.535 28.313 111.239 1.00 0.00 MOL1 H ATOM 655 HE1 TRP A 148 63.490 25.812 113.151 1.00 0.00 MOL1 H ATOM 656 N PHE A 149 59.007 30.386 112.889 1.00 57.10 MOL1 N ATOM 657 CA PHE A 149 58.774 31.515 113.707 1.00 54.65 MOL1 C ATOM 658 C PHE A 149 57.813 32.402 112.986 1.00 52.44 MOL1 C ATOM 659 O PHE A 149 58.083 32.694 111.829 1.00 51.87 MOL1 O ATOM 660 CB PHE A 149 60.059 32.250 113.940 1.00 56.35 MOL1 C ATOM 661 CG PHE A 149 59.725 33.362 114.908 1.00 59.00 MOL1 C ATOM 662 CD1 PHE A 149 59.349 33.038 116.219 1.00 58.70 MOL1 C ATOM 663 CD2 PHE A 149 59.719 34.694 114.462 1.00 60.31 MOL1 C ATOM 664 CE1 PHE A 149 58.961 34.056 117.077 1.00 59.22 MOL1 C ATOM 665 CE2 PHE A 149 59.323 35.707 115.343 1.00 60.98 MOL1 C ATOM 666 CZ PHE A 149 58.943 35.388 116.648 1.00 60.31 MOL1 C ATOM 667 H PHE A 149 59.523 30.508 112.065 1.00 0.00 MOL1 H ATOM 668 N PHE A 150 56.782 32.913 113.649 1.00 51.39 MOL1 N ATOM 669 CA PHE A 150 55.867 33.868 113.026 1.00 52.53 MOL1 C ATOM 670 C PHE A 150 55.811 35.246 113.737 1.00 53.20 MOL1 C ATOM 671 O PHE A 150 55.266 35.317 114.834 1.00 54.11 MOL1 O ATOM 672 CB PHE A 150 54.495 33.176 112.962 1.00 51.03 MOL1 C ATOM 673 CG PHE A 150 54.483 32.161 111.828 1.00 52.21 MOL1 C ATOM 674 CD1 PHE A 150 54.275 32.569 110.504 1.00 52.92 MOL1 C ATOM 675 CD2 PHE A 150 54.721 30.809 112.101 1.00 53.81 MOL1 C ATOM 676 CE1 PHE A 150 54.318 31.609 109.481 1.00 55.40 MOL1 C ATOM 677 CE2 PHE A 150 54.760 29.849 111.083 1.00 53.89 MOL1 C ATOM 678 CZ PHE A 150 54.559 30.253 109.766 1.00 54.90 MOL1 C ATOM 679 H PHE A 150 56.661 32.686 114.598 1.00 0.00 MOL1 H ATOM 680 N LYS A 151 56.257 36.407 113.201 1.00 55.09 MOL1 N ATOM 681 CA LYS A 151 56.394 37.639 114.008 1.00 58.14 MOL1 C ATOM 682 C LYS A 151 55.228 38.447 114.614 1.00 57.90 MOL1 C ATOM 683 O LYS A 151 54.972 38.228 115.804 1.00 59.04 MOL1 O ATOM 684 CB LYS A 151 57.293 38.664 113.239 1.00 61.37 MOL1 C ATOM 685 CG LYS A 151 57.871 39.925 114.000 1.00 65.58 MOL1 C ATOM 686 CD LYS A 151 59.049 39.646 114.977 1.00 71.17 MOL1 C ATOM 687 CE LYS A 151 59.719 40.817 115.783 1.00 73.49 MOL1 C ATOM 688 NZ LYS A 151 60.780 40.340 116.688 1.00 72.91 MOL1 N ATOM 689 H LYS A 151 56.495 36.421 112.254 1.00 0.00 MOL1 H ATOM 690 1HZ LYS A 151 60.388 39.622 117.333 1.00 0.00 MOL1 H ATOM 691 2HZ LYS A 151 61.553 39.920 116.131 1.00 0.00 MOL1 H ATOM 692 3HZ LYS A 151 61.141 41.141 117.247 1.00 0.00 MOL1 H ATOM 693 N GLY A 152 54.472 39.368 113.982 1.00 55.98 MOL1 N ATOM 694 CA GLY A 152 53.497 40.221 114.693 1.00 53.41 MOL1 C ATOM 695 C GLY A 152 52.154 39.582 115.053 1.00 51.64 MOL1 C ATOM 696 O GLY A 152 51.091 40.219 114.996 1.00 52.70 MOL1 O ATOM 697 H GLY A 152 54.545 39.488 113.016 1.00 0.00 MOL1 H ATOM 698 N ILE A 153 52.181 38.313 115.451 1.00 48.95 MOL1 N ATOM 699 CA ILE A 153 50.974 37.546 115.726 1.00 45.00 MOL1 C ATOM 700 C ILE A 153 50.447 37.794 117.141 1.00 43.78 MOL1 C ATOM 701 O ILE A 153 51.177 38.023 118.106 1.00 42.06 MOL1 O ATOM 702 CB ILE A 153 51.290 36.036 115.470 1.00 42.46 MOL1 C ATOM 703 CG1 ILE A 153 51.827 35.813 114.074 1.00 40.34 MOL1 C ATOM 704 CG2 ILE A 153 50.041 35.226 115.579 1.00 40.92 MOL1 C ATOM 705 CD1 ILE A 153 50.977 36.379 112.918 1.00 41.39 MOL1 C ATOM 706 H ILE A 153 53.040 37.930 115.724 1.00 0.00 MOL1 H ATOM 707 N SER A 154 49.124 37.865 117.222 1.00 41.89 MOL1 N ATOM 708 CA SER A 154 48.482 37.956 118.505 1.00 40.34 MOL1 C ATOM 709 C SER A 154 48.201 36.522 118.902 1.00 38.18 MOL1 C ATOM 710 O SER A 154 48.367 35.643 118.045 1.00 37.51 MOL1 O ATOM 711 CB SER A 154 47.203 38.763 118.355 1.00 42.84 MOL1 C ATOM 712 OG SER A 154 46.180 38.162 117.552 1.00 46.04 MOL1 O ATOM 713 H SER A 154 48.568 37.824 116.418 1.00 0.00 MOL1 H ATOM 714 HG SER A 154 45.577 38.872 117.286 1.00 0.00 MOL1 H ATOM 715 N ARG A 155 47.696 36.215 120.095 1.00 36.28 MOL1 N ATOM 716 CA ARG A 155 47.504 34.820 120.432 1.00 37.45 MOL1 C ATOM 717 C ARG A 155 46.302 34.149 119.729 1.00 38.51 MOL1 C ATOM 718 O ARG A 155 46.229 32.920 119.498 1.00 37.97 MOL1 O ATOM 719 CB ARG A 155 47.374 34.779 121.905 1.00 39.22 MOL1 C ATOM 720 CG ARG A 155 47.500 33.377 122.445 1.00 43.27 MOL1 C ATOM 721 CD ARG A 155 47.073 33.270 123.911 1.00 43.85 MOL1 C ATOM 722 NE ARG A 155 45.628 33.304 124.079 1.00 43.89 MOL1 N ATOM 723 CZ ARG A 155 45.018 34.331 124.696 1.00 45.28 MOL1 C ATOM 724 NH1 ARG A 155 45.722 35.378 125.206 1.00 47.37 MOL1 N ATOM 725 NH2 ARG A 155 43.683 34.334 124.717 1.00 40.17 MOL1 N ATOM 726 H ARG A 155 47.566 36.914 120.762 1.00 0.00 MOL1 H ATOM 727 HE ARG A 155 45.093 32.553 123.744 1.00 0.00 MOL1 H ATOM 728 1HH1 ARG A 155 46.719 35.411 125.113 1.00 0.00 MOL1 H ATOM 729 2HH1 ARG A 155 45.239 36.134 125.643 1.00 0.00 MOL1 H ATOM 730 1HH2 ARG A 155 43.180 33.594 124.271 1.00 0.00 MOL1 H ATOM 731 2HH2 ARG A 155 43.195 35.085 125.156 1.00 0.00 MOL1 H ATOM 732 N LYS A 156 45.300 34.969 119.384 1.00 37.34 MOL1 N ATOM 733 CA LYS A 156 44.188 34.437 118.657 1.00 35.93 MOL1 C ATOM 734 C LYS A 156 44.559 34.334 117.217 1.00 34.82 MOL1 C ATOM 735 O LYS A 156 44.242 33.323 116.610 1.00 33.96 MOL1 O ATOM 736 CB LYS A 156 42.979 35.318 118.818 1.00 38.41 MOL1 C ATOM 737 CG LYS A 156 42.011 34.676 119.854 1.00 41.61 MOL1 C ATOM 738 CD LYS A 156 40.985 33.660 119.277 1.00 42.61 MOL1 C ATOM 739 CE LYS A 156 40.552 32.549 120.249 1.00 41.33 MOL1 C ATOM 740 NZ LYS A 156 39.324 31.911 119.805 1.00 42.12 MOL1 N ATOM 741 H LYS A 156 45.329 35.915 119.615 1.00 0.00 MOL1 H ATOM 742 1HZ LYS A 156 38.616 32.660 119.657 1.00 0.00 MOL1 H ATOM 743 2HZ LYS A 156 39.461 31.386 118.916 1.00 0.00 MOL1 H ATOM 744 3HZ LYS A 156 39.001 31.273 120.561 1.00 0.00 MOL1 H ATOM 745 N ASP A 157 45.282 35.290 116.638 1.00 34.66 MOL1 N ATOM 746 CA ASP A 157 45.633 35.160 115.230 1.00 34.20 MOL1 C ATOM 747 C ASP A 157 46.448 33.918 114.965 1.00 32.08 MOL1 C ATOM 748 O ASP A 157 46.250 33.249 113.950 1.00 31.01 MOL1 O ATOM 749 CB ASP A 157 46.371 36.435 114.756 1.00 34.70 MOL1 C ATOM 750 CG ASP A 157 45.363 37.554 114.453 1.00 37.32 MOL1 C ATOM 751 OD1 ASP A 157 44.261 37.268 113.951 1.00 37.92 MOL1 O ATOM 752 OD2 ASP A 157 45.687 38.725 114.705 1.00 39.71 MOL1 O ATOM 753 H ASP A 157 45.616 36.054 117.149 1.00 0.00 MOL1 H ATOM 754 N ALA A 158 47.210 33.568 115.994 1.00 31.17 MOL1 N ATOM 755 CA ALA A 158 47.939 32.334 115.969 1.00 32.71 MOL1 C ATOM 756 C ALA A 158 46.972 31.172 115.898 1.00 34.49 MOL1 C ATOM 757 O ALA A 158 47.103 30.296 115.041 1.00 34.99 MOL1 O ATOM 758 CB ALA A 158 48.741 32.170 117.221 1.00 32.73 MOL1 C ATOM 759 H ALA A 158 47.321 34.177 116.749 1.00 0.00 MOL1 H ATOM 760 N GLU A 159 45.976 31.184 116.786 1.00 37.08 MOL1 N ATOM 761 CA GLU A 159 44.975 30.143 116.825 1.00 38.80 MOL1 C ATOM 762 C GLU A 159 44.317 30.126 115.455 1.00 38.96 MOL1 C ATOM 763 O GLU A 159 44.478 29.114 114.782 1.00 41.28 MOL1 O ATOM 764 CB GLU A 159 43.881 30.407 117.882 1.00 43.47 MOL1 C ATOM 765 CG GLU A 159 44.233 30.378 119.378 1.00 47.16 MOL1 C ATOM 766 CD GLU A 159 43.223 29.692 120.336 1.00 52.27 MOL1 C ATOM 767 OE1 GLU A 159 42.340 28.905 119.911 1.00 54.97 MOL1 O ATOM 768 OE2 GLU A 159 43.342 29.943 121.549 1.00 54.06 MOL1 O ATOM 769 H GLU A 159 45.893 31.960 117.377 1.00 0.00 MOL1 H ATOM 770 N ARG A 160 43.661 31.163 114.924 1.00 38.19 MOL1 N ATOM 771 CA ARG A 160 43.033 31.109 113.606 1.00 37.70 MOL1 C ATOM 772 C ARG A 160 43.940 30.566 112.495 1.00 38.37 MOL1 C ATOM 773 O ARG A 160 43.569 29.669 111.726 1.00 38.56 MOL1 O ATOM 774 CB ARG A 160 42.581 32.492 113.208 1.00 38.14 MOL1 C ATOM 775 CG ARG A 160 41.521 33.063 114.143 1.00 37.26 MOL1 C ATOM 776 CD ARG A 160 40.761 34.283 113.618 1.00 35.18 MOL1 C ATOM 777 NE ARG A 160 39.984 34.743 114.750 1.00 32.89 MOL1 N ATOM 778 CZ ARG A 160 40.269 35.840 115.453 1.00 33.25 MOL1 C ATOM 779 NH1 ARG A 160 41.292 36.667 115.175 1.00 33.41 MOL1 N ATOM 780 NH2 ARG A 160 39.551 36.027 116.548 1.00 32.15 MOL1 N ATOM 781 H ARG A 160 43.613 31.993 115.443 1.00 0.00 MOL1 H ATOM 782 HE ARG A 160 39.231 34.206 115.060 1.00 0.00 MOL1 H ATOM 783 1HH1 ARG A 160 41.889 36.484 114.393 1.00 0.00 MOL1 H ATOM 784 2HH1 ARG A 160 41.437 37.473 115.748 1.00 0.00 MOL1 H ATOM 785 1HH2 ARG A 160 38.836 35.372 116.785 1.00 0.00 MOL1 H ATOM 786 2HH2 ARG A 160 39.717 36.821 117.131 1.00 0.00 MOL1 H ATOM 787 N GLN A 161 45.177 31.050 112.435 1.00 37.48 MOL1 N ATOM 788 CA GLN A 161 46.097 30.587 111.433 1.00 36.62 MOL1 C ATOM 789 C GLN A 161 46.410 29.113 111.391 1.00 34.74 MOL1 C ATOM 790 O GLN A 161 46.566 28.558 110.294 1.00 33.55 MOL1 O ATOM 791 CB GLN A 161 47.364 31.298 111.580 1.00 39.56 MOL1 C ATOM 792 CG GLN A 161 47.172 32.681 111.019 1.00 43.61 MOL1 C ATOM 793 CD GLN A 161 48.537 33.176 110.593 1.00 45.06 MOL1 C ATOM 794 OE1 GLN A 161 49.044 34.209 111.039 1.00 45.60 MOL1 O ATOM 795 NE2 GLN A 161 49.142 32.394 109.707 1.00 45.41 MOL1 N ATOM 796 H GLN A 161 45.466 31.720 113.096 1.00 0.00 MOL1 H ATOM 797 1HE2 GLN A 161 50.043 32.632 109.409 1.00 0.00 MOL1 H ATOM 798 2HE2 GLN A 161 48.678 31.591 109.391 1.00 0.00 MOL1 H ATOM 799 N LEU A 162 46.560 28.492 112.554 1.00 33.13 MOL1 N ATOM 800 CA LEU A 162 46.811 27.050 112.590 1.00 31.83 MOL1 C ATOM 801 C LEU A 162 45.547 26.274 112.270 1.00 31.98 MOL1 C ATOM 802 O LEU A 162 45.584 25.182 111.707 1.00 28.73 MOL1 O ATOM 803 CB LEU A 162 47.332 26.639 113.963 1.00 25.94 MOL1 C ATOM 804 CG LEU A 162 48.782 26.747 114.152 1.00 20.12 MOL1 C ATOM 805 CD1 LEU A 162 49.051 26.746 115.602 1.00 19.54 MOL1 C ATOM 806 CD2 LEU A 162 49.477 25.589 113.492 1.00 19.09 MOL1 C ATOM 807 H LEU A 162 46.510 29.018 113.387 1.00 0.00 MOL1 H ATOM 808 N LEU A 163 44.421 26.895 112.603 1.00 34.56 MOL1 N ATOM 809 CA LEU A 163 43.140 26.308 112.331 1.00 40.41 MOL1 C ATOM 810 C LEU A 163 42.735 26.485 110.881 1.00 46.38 MOL1 C ATOM 811 O LEU A 163 41.604 26.173 110.511 1.00 47.71 MOL1 O ATOM 812 CB LEU A 163 42.148 26.933 113.289 1.00 38.62 MOL1 C ATOM 813 CG LEU A 163 42.077 26.165 114.596 1.00 36.48 MOL1 C ATOM 814 CD1 LEU A 163 41.457 26.897 115.783 1.00 34.16 MOL1 C ATOM 815 CD2 LEU A 163 41.265 24.963 114.225 1.00 37.81 MOL1 C ATOM 816 H LEU A 163 44.454 27.773 113.045 1.00 0.00 MOL1 H ATOM 817 N ALA A 164 43.654 27.050 110.074 1.00 53.09 MOL1 N ATOM 818 CA ALA A 164 43.581 27.097 108.618 1.00 57.81 MOL1 C ATOM 819 C ALA A 164 43.740 25.652 108.135 1.00 61.34 MOL1 C ATOM 820 O ALA A 164 44.484 24.849 108.729 1.00 61.99 MOL1 O ATOM 821 CB ALA A 164 44.738 27.890 107.985 1.00 57.42 MOL1 C ATOM 822 H ALA A 164 44.424 27.471 110.496 1.00 0.00 MOL1 H ATOM 823 N PRO A 165 43.058 25.247 107.060 1.00 65.30 MOL1 N ATOM 824 CA PRO A 165 43.222 23.930 106.442 1.00 67.97 MOL1 C ATOM 825 C PRO A 165 44.656 23.775 105.913 1.00 69.05 MOL1 C ATOM 826 O PRO A 165 45.316 24.786 105.604 1.00 69.06 MOL1 O ATOM 827 CB PRO A 165 42.160 23.909 105.351 1.00 68.44 MOL1 C ATOM 828 CG PRO A 165 42.147 25.369 104.911 1.00 67.48 MOL1 C ATOM 829 CD PRO A 165 42.137 26.071 106.271 1.00 66.49 MOL1 C ATOM 830 N GLY A 166 45.118 22.513 105.810 1.00 68.86 MOL1 N ATOM 831 CA GLY A 166 46.450 22.220 105.298 1.00 67.88 MOL1 C ATOM 832 C GLY A 166 47.427 22.054 106.455 1.00 68.14 MOL1 C ATOM 833 O GLY A 166 48.466 21.424 106.303 1.00 70.25 MOL1 O ATOM 834 H GLY A 166 44.579 21.768 106.149 1.00 0.00 MOL1 H ATOM 835 N ASN A 167 47.174 22.633 107.626 1.00 66.20 MOL1 N ATOM 836 CA ASN A 167 47.992 22.372 108.783 1.00 63.38 MOL1 C ATOM 837 C ASN A 167 47.481 21.004 109.229 1.00 64.31 MOL1 C ATOM 838 O ASN A 167 46.435 20.516 108.772 1.00 64.66 MOL1 O ATOM 839 CB ASN A 167 47.725 23.432 109.825 1.00 60.29 MOL1 C ATOM 840 CG ASN A 167 48.179 24.818 109.425 1.00 57.53 MOL1 C ATOM 841 OD1 ASN A 167 49.360 25.076 109.204 1.00 56.89 MOL1 O ATOM 842 ND2 ASN A 167 47.275 25.770 109.331 1.00 55.39 MOL1 N ATOM 843 H ASN A 167 46.399 23.216 107.718 1.00 0.00 MOL1 H ATOM 844 1HD2 ASN A 167 47.536 26.690 109.118 1.00 0.00 MOL1 H ATOM 845 2HD2 ASN A 167 46.345 25.502 109.516 1.00 0.00 MOL1 H ATOM 846 N MET A 168 48.179 20.337 110.129 1.00 64.98 MOL1 N ATOM 847 CA MET A 168 47.835 19.022 110.637 1.00 64.80 MOL1 C ATOM 848 C MET A 168 47.961 19.017 112.160 1.00 62.83 MOL1 C ATOM 849 O MET A 168 48.325 20.004 112.809 1.00 61.97 MOL1 O ATOM 850 CB MET A 168 48.784 17.987 110.051 1.00 68.53 MOL1 C ATOM 851 CG MET A 168 50.257 18.324 110.351 1.00 73.02 MOL1 C ATOM 852 SD MET A 168 51.563 17.144 109.880 1.00 78.67 MOL1 S ATOM 853 CE MET A 168 51.202 16.922 108.150 1.00 75.86 MOL1 C ATOM 854 H MET A 168 48.947 20.774 110.529 1.00 0.00 MOL1 H ATOM 855 N LEU A 169 47.747 17.863 112.770 1.00 60.29 MOL1 N ATOM 856 CA LEU A 169 47.894 17.730 114.203 1.00 58.41 MOL1 C ATOM 857 C LEU A 169 49.374 17.684 114.508 1.00 57.03 MOL1 C ATOM 858 O LEU A 169 50.150 16.906 113.938 1.00 57.73 MOL1 O ATOM 859 CB LEU A 169 47.287 16.474 114.676 1.00 59.28 MOL1 C ATOM 860 CG LEU A 169 45.853 16.355 114.284 1.00 61.49 MOL1 C ATOM 861 CD1 LEU A 169 45.728 15.529 112.980 1.00 62.66 MOL1 C ATOM 862 CD2 LEU A 169 45.107 15.791 115.493 1.00 62.39 MOL1 C ATOM 863 H LEU A 169 47.608 17.060 112.236 1.00 0.00 MOL1 H ATOM 864 N GLY A 170 49.761 18.589 115.377 1.00 54.16 MOL1 N ATOM 865 CA GLY A 170 51.149 18.722 115.698 1.00 50.59 MOL1 C ATOM 866 C GLY A 170 51.664 19.939 114.996 1.00 48.59 MOL1 C ATOM 867 O GLY A 170 52.708 20.449 115.387 1.00 47.58 MOL1 O ATOM 868 H GLY A 170 49.119 19.191 115.805 1.00 0.00 MOL1 H ATOM 869 N SER A 171 50.988 20.428 113.962 1.00 48.15 MOL1 N ATOM 870 CA SER A 171 51.409 21.645 113.294 1.00 49.44 MOL1 C ATOM 871 C SER A 171 51.656 22.694 114.349 1.00 49.24 MOL1 C ATOM 872 O SER A 171 50.905 22.700 115.336 1.00 51.29 MOL1 O ATOM 873 CB SER A 171 50.334 22.181 112.346 1.00 51.30 MOL1 C ATOM 874 OG SER A 171 50.378 21.724 110.988 1.00 52.66 MOL1 O ATOM 875 H SER A 171 50.167 19.998 113.660 1.00 0.00 MOL1 H ATOM 876 HG SER A 171 51.128 22.157 110.559 1.00 0.00 MOL1 H ATOM 877 N PHE A 172 52.663 23.540 114.173 1.00 48.42 MOL1 N ATOM 878 CA PHE A 172 53.019 24.494 115.215 1.00 47.70 MOL1 C ATOM 879 C PHE A 172 53.636 25.800 114.741 1.00 46.73 MOL1 C ATOM 880 O PHE A 172 53.717 26.057 113.529 1.00 47.89 MOL1 O ATOM 881 CB PHE A 172 53.984 23.811 116.184 1.00 46.89 MOL1 C ATOM 882 CG PHE A 172 55.299 23.455 115.549 1.00 46.99 MOL1 C ATOM 883 CD1 PHE A 172 55.397 22.297 114.774 1.00 47.53 MOL1 C ATOM 884 CD2 PHE A 172 56.387 24.329 115.700 1.00 49.13 MOL1 C ATOM 885 CE1 PHE A 172 56.608 22.005 114.133 1.00 49.54 MOL1 C ATOM 886 CE2 PHE A 172 57.599 24.041 115.061 1.00 49.73 MOL1 C ATOM 887 CZ PHE A 172 57.703 22.875 114.278 1.00 50.87 MOL1 C ATOM 888 H PHE A 172 53.198 23.489 113.351 1.00 0.00 MOL1 H ATOM 889 N MET A 173 54.087 26.602 115.700 1.00 44.19 MOL1 N ATOM 890 CA MET A 173 54.834 27.804 115.426 1.00 43.49 MOL1 C ATOM 891 C MET A 173 55.241 28.385 116.750 1.00 43.25 MOL1 C ATOM 892 O MET A 173 54.750 27.976 117.809 1.00 44.63 MOL1 O ATOM 893 CB MET A 173 54.046 28.862 114.712 1.00 43.86 MOL1 C ATOM 894 CG MET A 173 52.902 29.585 115.392 1.00 46.95 MOL1 C ATOM 895 SD MET A 173 52.147 30.878 114.331 1.00 49.52 MOL1 S ATOM 896 CE MET A 173 50.890 29.953 113.482 1.00 47.60 MOL1 C ATOM 897 H MET A 173 53.887 26.378 116.634 1.00 0.00 MOL1 H ATOM 898 N ILE A 174 56.144 29.336 116.683 1.00 42.16 MOL1 N ATOM 899 CA ILE A 174 56.687 30.014 117.834 1.00 40.71 MOL1 C ATOM 900 C ILE A 174 56.392 31.429 117.474 1.00 42.21 MOL1 C ATOM 901 O ILE A 174 56.276 31.748 116.294 1.00 43.49 MOL1 O ATOM 902 CB ILE A 174 58.201 29.785 117.943 1.00 38.16 MOL1 C ATOM 903 CG1 ILE A 174 58.395 28.305 118.183 1.00 36.49 MOL1 C ATOM 904 CG2 ILE A 174 58.847 30.599 119.068 1.00 37.28 MOL1 C ATOM 905 CD1 ILE A 174 59.827 27.836 118.328 1.00 34.03 MOL1 C ATOM 906 H ILE A 174 56.422 29.671 115.799 1.00 0.00 MOL1 H ATOM 907 N ARG A 175 56.298 32.313 118.427 1.00 44.17 MOL1 N ATOM 908 CA ARG A 175 55.865 33.645 118.091 1.00 48.30 MOL1 C ATOM 909 C ARG A 175 56.215 34.553 119.230 1.00 50.32 MOL1 C ATOM 910 O ARG A 175 56.849 34.127 120.202 1.00 50.16 MOL1 O ATOM 911 CB ARG A 175 54.345 33.664 117.862 1.00 50.73 MOL1 C ATOM 912 CG ARG A 175 53.522 33.472 119.130 1.00 52.40 MOL1 C ATOM 913 CD ARG A 175 52.220 32.858 118.689 1.00 53.83 MOL1 C ATOM 914 NE ARG A 175 51.558 32.244 119.820 1.00 54.98 MOL1 N ATOM 915 CZ ARG A 175 51.055 32.953 120.850 1.00 57.34 MOL1 C ATOM 916 NH1 ARG A 175 51.130 34.290 120.938 1.00 57.24 MOL1 N ATOM 917 NH2 ARG A 175 50.413 32.302 121.811 1.00 56.78 MOL1 N ATOM 918 H ARG A 175 56.529 32.087 119.355 1.00 0.00 MOL1 H ATOM 919 HE ARG A 175 51.538 31.272 119.860 1.00 0.00 MOL1 H ATOM 920 1HH1 ARG A 175 51.593 34.824 120.231 1.00 0.00 MOL1 H ATOM 921 2HH1 ARG A 175 50.755 34.753 121.741 1.00 0.00 MOL1 H ATOM 922 1HH2 ARG A 175 50.312 31.310 121.743 1.00 0.00 MOL1 H ATOM 923 2HH2 ARG A 175 50.050 32.801 122.597 1.00 0.00 MOL1 H ATOM 924 N ASP A 176 55.719 35.774 119.031 1.00 52.42 MOL1 N ATOM 925 CA ASP A 176 55.823 36.883 119.951 1.00 53.11 MOL1 C ATOM 926 C ASP A 176 54.698 36.934 120.957 1.00 50.47 MOL1 C ATOM 927 O ASP A 176 53.562 37.229 120.586 1.00 49.75 MOL1 O ATOM 928 CB ASP A 176 55.847 38.190 119.161 1.00 56.62 MOL1 C ATOM 929 CG ASP A 176 57.249 38.666 118.791 1.00 59.94 MOL1 C ATOM 930 OD1 ASP A 176 58.251 38.060 119.202 1.00 60.49 MOL1 O ATOM 931 OD2 ASP A 176 57.312 39.679 118.091 1.00 61.82 MOL1 O ATOM 932 H ASP A 176 55.220 35.949 118.202 1.00 0.00 MOL1 H ATOM 933 N SER A 177 55.065 36.637 122.218 1.00 46.92 MOL1 N ATOM 934 CA SER A 177 54.130 36.661 123.310 1.00 43.73 MOL1 C ATOM 935 C SER A 177 53.526 38.041 123.333 1.00 44.38 MOL1 C ATOM 936 O SER A 177 54.224 39.046 123.252 1.00 44.39 MOL1 O ATOM 937 CB SER A 177 54.806 36.432 124.626 1.00 40.96 MOL1 C ATOM 938 OG SER A 177 55.318 35.130 124.750 1.00 36.20 MOL1 O ATOM 939 H SER A 177 56.013 36.482 122.423 1.00 0.00 MOL1 H ATOM 940 HG SER A 177 55.451 34.988 125.697 1.00 0.00 MOL1 H ATOM 941 N GLU A 178 52.222 38.116 123.287 1.00 45.67 MOL1 N ATOM 942 CA GLU A 178 51.590 39.401 123.385 1.00 48.61 MOL1 C ATOM 943 C GLU A 178 51.347 39.786 124.834 1.00 50.58 MOL1 C ATOM 944 O GLU A 178 51.019 40.952 125.048 1.00 51.25 MOL1 O ATOM 945 CB GLU A 178 50.281 39.408 122.622 1.00 48.61 MOL1 C ATOM 946 CG GLU A 178 49.461 38.206 122.995 1.00 51.54 MOL1 C ATOM 947 CD GLU A 178 47.977 38.367 122.827 1.00 54.63 MOL1 C ATOM 948 OE1 GLU A 178 47.561 39.345 122.201 1.00 55.91 MOL1 O ATOM 949 OE2 GLU A 178 47.254 37.509 123.347 1.00 55.00 MOL1 O ATOM 950 H GLU A 178 51.751 37.314 122.997 1.00 0.00 MOL1 H ATOM 951 N THR A 179 51.434 38.926 125.862 1.00 52.52 MOL1 N ATOM 952 CA THR A 179 51.269 39.415 127.220 1.00 54.23 MOL1 C ATOM 953 C THR A 179 52.622 39.716 127.844 1.00 57.37 MOL1 C ATOM 954 O THR A 179 52.943 40.881 128.151 1.00 58.49 MOL1 O ATOM 955 CB THR A 179 50.506 38.391 128.053 1.00 52.70 MOL1 C ATOM 956 OG1 THR A 179 50.981 37.065 127.830 1.00 50.70 MOL1 O ATOM 957 CG2 THR A 179 49.052 38.541 127.710 1.00 52.99 MOL1 C ATOM 958 H THR A 179 51.585 37.969 125.725 1.00 0.00 MOL1 H ATOM 959 HG1 THR A 179 50.528 36.520 128.495 1.00 0.00 MOL1 H ATOM 960 N THR A 180 53.458 38.685 128.023 1.00 59.10 MOL1 N ATOM 961 CA THR A 180 54.767 38.963 128.577 1.00 62.72 MOL1 C ATOM 962 C THR A 180 55.700 39.410 127.433 1.00 63.04 MOL1 C ATOM 963 O THR A 180 56.334 38.594 126.750 1.00 63.83 MOL1 O ATOM 964 CB THR A 180 55.245 37.677 129.322 1.00 63.41 MOL1 C ATOM 965 OG1 THR A 180 55.088 36.616 128.391 1.00 64.99 MOL1 O ATOM 966 CG2 THR A 180 54.505 37.427 130.651 1.00 63.13 MOL1 C ATOM 967 H THR A 180 53.215 37.759 127.798 1.00 0.00 MOL1 H ATOM 968 HG1 THR A 180 55.782 36.733 127.727 1.00 0.00 MOL1 H ATOM 969 N LYS A 181 55.748 40.721 127.178 1.00 62.61 MOL1 N ATOM 970 CA LYS A 181 56.531 41.289 126.094 1.00 63.51 MOL1 C ATOM 971 C LYS A 181 58.046 41.002 126.043 1.00 63.21 MOL1 C ATOM 972 O LYS A 181 58.639 40.504 127.006 1.00 63.98 MOL1 O ATOM 973 CB LYS A 181 56.237 42.789 126.101 1.00 65.42 MOL1 C ATOM 974 CG LYS A 181 54.732 43.132 125.902 1.00 69.34 MOL1 C ATOM 975 CD LYS A 181 53.965 42.419 124.737 1.00 73.73 MOL1 C ATOM 976 CE LYS A 181 54.439 42.556 123.244 1.00 75.02 MOL1 C ATOM 977 NZ LYS A 181 53.691 41.761 122.258 1.00 73.03 MOL1 N ATOM 978 H LYS A 181 55.193 41.302 127.742 1.00 0.00 MOL1 H ATOM 979 1HZ LYS A 181 52.684 42.015 122.292 1.00 0.00 MOL1 H ATOM 980 2HZ LYS A 181 54.066 41.963 121.310 1.00 0.00 MOL1 H ATOM 981 3HZ LYS A 181 53.799 40.746 122.453 1.00 0.00 MOL1 H ATOM 982 N GLY A 182 58.709 41.181 124.885 1.00 61.27 MOL1 N ATOM 983 CA GLY A 182 60.105 40.810 124.720 1.00 58.58 MOL1 C ATOM 984 C GLY A 182 60.323 39.298 124.804 1.00 57.73 MOL1 C ATOM 985 O GLY A 182 61.413 38.823 124.518 1.00 57.22 MOL1 O ATOM 986 H GLY A 182 58.228 41.525 124.109 1.00 0.00 MOL1 H ATOM 987 N SER A 183 59.322 38.490 125.126 1.00 57.47 MOL1 N ATOM 988 CA SER A 183 59.480 37.059 125.348 1.00 58.13 MOL1 C ATOM 989 C SER A 183 58.747 36.269 124.256 1.00 56.42 MOL1 C ATOM 990 O SER A 183 58.140 36.900 123.367 1.00 55.03 MOL1 O ATOM 991 CB SER A 183 58.924 36.735 126.745 1.00 59.54 MOL1 C ATOM 992 OG SER A 183 59.289 37.735 127.698 1.00 61.65 MOL1 O ATOM 993 H SER A 183 58.407 38.824 125.138 1.00 0.00 MOL1 H ATOM 994 HG SER A 183 59.098 38.629 127.376 1.00 0.00 MOL1 H ATOM 995 N TYR A 184 58.757 34.922 124.282 1.00 55.12 MOL1 N ATOM 996 CA TYR A 184 58.196 34.106 123.204 1.00 54.86 MOL1 C ATOM 997 C TYR A 184 57.219 33.016 123.698 1.00 52.13 MOL1 C ATOM 998 O TYR A 184 57.202 32.692 124.891 1.00 52.93 MOL1 O ATOM 999 CB TYR A 184 59.409 33.517 122.386 1.00 59.79 MOL1 C ATOM 1000 CG TYR A 184 60.350 34.629 121.857 1.00 64.80 MOL1 C ATOM 1001 CD1 TYR A 184 59.767 35.787 121.296 1.00 67.94 MOL1 C ATOM 1002 CD2 TYR A 184 61.746 34.606 122.032 1.00 65.57 MOL1 C ATOM 1003 CE1 TYR A 184 60.528 36.901 120.941 1.00 69.01 MOL1 C ATOM 1004 CE2 TYR A 184 62.520 35.725 121.667 1.00 67.63 MOL1 C ATOM 1005 CZ TYR A 184 61.904 36.874 121.131 1.00 69.09 MOL1 C ATOM 1006 OH TYR A 184 62.620 38.019 120.777 1.00 71.25 MOL1 O ATOM 1007 H TYR A 184 59.043 34.457 125.092 1.00 0.00 MOL1 H ATOM 1008 HH TYR A 184 62.019 38.713 120.495 1.00 0.00 MOL1 H ATOM 1009 N SER A 185 56.362 32.462 122.831 1.00 47.35 MOL1 N ATOM 1010 CA SER A 185 55.283 31.556 123.209 1.00 42.44 MOL1 C ATOM 1011 C SER A 185 55.161 30.460 122.172 1.00 40.29 MOL1 C ATOM 1012 O SER A 185 55.706 30.628 121.082 1.00 41.34 MOL1 O ATOM 1013 CB SER A 185 53.960 32.331 123.285 1.00 41.22 MOL1 C ATOM 1014 OG SER A 185 53.717 33.172 124.413 1.00 38.50 MOL1 O ATOM 1015 H SER A 185 56.477 32.659 121.880 1.00 0.00 MOL1 H ATOM 1016 HG SER A 185 54.581 33.538 124.606 1.00 0.00 MOL1 H ATOM 1017 N LEU A 186 54.457 29.363 122.385 1.00 37.40 MOL1 N ATOM 1018 CA LEU A 186 54.410 28.279 121.426 1.00 36.27 MOL1 C ATOM 1019 C LEU A 186 53.004 27.808 121.179 1.00 35.73 MOL1 C ATOM 1020 O LEU A 186 52.293 27.440 122.111 1.00 35.57 MOL1 O ATOM 1021 CB LEU A 186 55.178 27.082 121.915 1.00 36.57 MOL1 C ATOM 1022 CG LEU A 186 54.955 25.779 121.152 1.00 35.84 MOL1 C ATOM 1023 CD1 LEU A 186 55.905 25.675 119.983 1.00 35.46 MOL1 C ATOM 1024 CD2 LEU A 186 55.135 24.636 122.120 1.00 36.22 MOL1 C ATOM 1025 H LEU A 186 53.947 29.286 123.217 1.00 0.00 MOL1 H ATOM 1026 N SER A 187 52.617 27.698 119.936 1.00 35.81 MOL1 N ATOM 1027 CA SER A 187 51.266 27.280 119.635 1.00 36.59 MOL1 C ATOM 1028 C SER A 187 51.317 25.938 118.923 1.00 37.96 MOL1 C ATOM 1029 O SER A 187 52.032 25.782 117.918 1.00 38.11 MOL1 O ATOM 1030 CB SER A 187 50.618 28.373 118.776 1.00 35.45 MOL1 C ATOM 1031 OG SER A 187 50.633 29.673 119.397 1.00 32.74 MOL1 O ATOM 1032 H SER A 187 53.267 27.788 119.207 1.00 0.00 MOL1 H ATOM 1033 HG SER A 187 51.135 30.234 118.788 1.00 0.00 MOL1 H ATOM 1034 N VAL A 188 50.548 24.979 119.457 1.00 39.22 MOL1 N ATOM 1035 CA VAL A 188 50.539 23.606 118.974 1.00 39.33 MOL1 C ATOM 1036 C VAL A 188 49.111 23.195 118.708 1.00 40.60 MOL1 C ATOM 1037 O VAL A 188 48.239 23.465 119.545 1.00 39.69 MOL1 O ATOM 1038 CB VAL A 188 51.109 22.647 120.003 1.00 38.58 MOL1 C ATOM 1039 CG1 VAL A 188 51.611 21.411 119.306 1.00 38.88 MOL1 C ATOM 1040 CG2 VAL A 188 52.255 23.286 120.753 1.00 40.70 MOL1 C ATOM 1041 H VAL A 188 49.916 25.206 120.168 1.00 0.00 MOL1 H ATOM 1042 N ARG A 189 48.901 22.618 117.517 1.00 43.37 MOL1 N ATOM 1043 CA ARG A 189 47.608 22.100 117.093 1.00 47.10 MOL1 C ATOM 1044 C ARG A 189 47.367 20.752 117.802 1.00 51.11 MOL1 C ATOM 1045 O ARG A 189 48.289 19.936 117.887 1.00 51.65 MOL1 O ATOM 1046 CB ARG A 189 47.575 21.902 115.559 1.00 43.63 MOL1 C ATOM 1047 CG ARG A 189 46.102 21.906 115.157 1.00 41.43 MOL1 C ATOM 1048 CD ARG A 189 45.741 21.212 113.842 1.00 41.02 MOL1 C ATOM 1049 NE ARG A 189 45.362 22.142 112.784 1.00 39.66 MOL1 N ATOM 1050 CZ ARG A 189 44.909 21.771 111.582 1.00 37.89 MOL1 C ATOM 1051 NH1 ARG A 189 44.772 20.491 111.259 1.00 38.16 MOL1 N ATOM 1052 NH2 ARG A 189 44.639 22.702 110.664 1.00 36.49 MOL1 N ATOM 1053 H ARG A 189 49.669 22.545 116.909 1.00 0.00 MOL1 H ATOM 1054 HE ARG A 189 45.498 23.100 112.940 1.00 0.00 MOL1 H ATOM 1055 1HH1 ARG A 189 45.032 19.777 111.906 1.00 0.00 MOL1 H ATOM 1056 2HH1 ARG A 189 44.445 20.245 110.347 1.00 0.00 MOL1 H ATOM 1057 1HH2 ARG A 189 44.791 23.665 110.879 1.00 0.00 MOL1 H ATOM 1058 2HH2 ARG A 189 44.311 22.446 109.757 1.00 0.00 MOL1 H ATOM 1059 N ASP A 190 46.159 20.464 118.288 1.00 54.95 MOL1 N ATOM 1060 CA ASP A 190 45.813 19.267 119.029 1.00 59.46 MOL1 C ATOM 1061 C ASP A 190 44.349 18.938 118.690 1.00 64.29 MOL1 C ATOM 1062 O ASP A 190 43.816 19.615 117.815 1.00 64.63 MOL1 O ATOM 1063 CB ASP A 190 46.041 19.597 120.520 1.00 56.60 MOL1 C ATOM 1064 CG ASP A 190 45.678 18.516 121.549 1.00 56.49 MOL1 C ATOM 1065 OD1 ASP A 190 46.039 17.347 121.396 1.00 55.89 MOL1 O ATOM 1066 OD2 ASP A 190 45.018 18.848 122.529 1.00 54.91 MOL1 O ATOM 1067 H ASP A 190 45.430 21.068 118.057 1.00 0.00 MOL1 H ATOM 1068 N TYR A 191 43.651 17.922 119.244 1.00 71.59 MOL1 N ATOM 1069 CA TYR A 191 42.201 17.645 119.095 1.00 78.55 MOL1 C ATOM 1070 C TYR A 191 41.750 17.207 120.498 1.00 81.34 MOL1 C ATOM 1071 O TYR A 191 42.484 16.443 121.145 1.00 81.15 MOL1 O ATOM 1072 CB TYR A 191 41.918 16.494 118.082 1.00 82.49 MOL1 C ATOM 1073 CG TYR A 191 40.477 15.973 117.825 1.00 87.92 MOL1 C ATOM 1074 CD1 TYR A 191 39.463 16.001 118.809 1.00 90.03 MOL1 C ATOM 1075 CD2 TYR A 191 40.171 15.395 116.574 1.00 89.26 MOL1 C ATOM 1076 CE1 TYR A 191 38.190 15.473 118.578 1.00 92.96 MOL1 C ATOM 1077 CE2 TYR A 191 38.891 14.858 116.327 1.00 92.37 MOL1 C ATOM 1078 CZ TYR A 191 37.899 14.898 117.336 1.00 94.28 MOL1 C ATOM 1079 OH TYR A 191 36.618 14.377 117.128 1.00 95.33 MOL1 O ATOM 1080 H TYR A 191 44.114 17.302 119.844 1.00 0.00 MOL1 H ATOM 1081 HH TYR A 191 36.028 14.727 117.811 1.00 0.00 MOL1 H ATOM 1082 N ASP A 192 40.577 17.662 120.993 1.00 85.36 MOL1 N ATOM 1083 CA ASP A 192 40.076 17.316 122.341 1.00 89.57 MOL1 C ATOM 1084 C ASP A 192 38.547 17.203 122.523 1.00 91.52 MOL1 C ATOM 1085 O ASP A 192 37.856 18.174 122.866 1.00 90.57 MOL1 O ATOM 1086 CB ASP A 192 40.574 18.338 123.406 1.00 89.64 MOL1 C ATOM 1087 H ASP A 192 40.008 18.227 120.422 1.00 0.00 MOL1 H ATOM 1088 N PRO A 193 38.014 15.958 122.490 1.00 93.85 MOL1 N ATOM 1089 CA PRO A 193 36.910 15.486 121.626 1.00 94.67 MOL1 C ATOM 1090 C PRO A 193 35.617 16.292 121.502 1.00 94.74 MOL1 C ATOM 1091 O PRO A 193 34.917 16.237 120.487 1.00 92.99 MOL1 O ATOM 1092 CB PRO A 193 36.642 14.072 122.125 1.00 95.43 MOL1 C ATOM 1093 CG PRO A 193 36.965 14.152 123.603 1.00 95.66 MOL1 C ATOM 1094 CD PRO A 193 38.259 14.972 123.551 1.00 94.58 MOL1 C ATOM 1095 N ARG A 194 35.327 17.068 122.561 1.00 95.50 MOL1 N ATOM 1096 CA ARG A 194 34.151 17.936 122.708 1.00 94.96 MOL1 C ATOM 1097 C ARG A 194 34.371 19.299 122.014 1.00 93.67 MOL1 C ATOM 1098 O ARG A 194 33.921 20.362 122.462 1.00 94.44 MOL1 O ATOM 1099 CB ARG A 194 33.878 18.148 124.221 1.00 93.91 MOL1 C ATOM 1100 H ARG A 194 36.025 17.177 123.238 1.00 0.00 MOL1 H ATOM 1101 N GLN A 195 35.078 19.232 120.886 1.00 90.71 MOL1 N ATOM 1102 CA GLN A 195 35.493 20.321 120.028 1.00 87.12 MOL1 C ATOM 1103 C GLN A 195 36.327 19.577 118.989 1.00 84.67 MOL1 C ATOM 1104 O GLN A 195 36.890 18.508 119.278 1.00 84.84 MOL1 O ATOM 1105 CB GLN A 195 36.398 21.313 120.759 1.00 87.60 MOL1 C ATOM 1106 H GLN A 195 35.365 18.349 120.582 1.00 0.00 MOL1 H ATOM 1107 N GLY A 196 36.363 20.085 117.760 1.00 81.37 MOL1 N ATOM 1108 CA GLY A 196 37.140 19.459 116.710 1.00 78.01 MOL1 C ATOM 1109 C GLY A 196 38.631 19.672 116.942 1.00 75.65 MOL1 C ATOM 1110 O GLY A 196 39.166 19.481 118.042 1.00 75.43 MOL1 O ATOM 1111 H GLY A 196 35.922 20.938 117.597 1.00 0.00 MOL1 H ATOM 1112 N ASP A 197 39.334 20.083 115.890 1.00 72.76 MOL1 N ATOM 1113 CA ASP A 197 40.755 20.347 116.035 1.00 69.90 MOL1 C ATOM 1114 C ASP A 197 40.889 21.570 116.950 1.00 67.16 MOL1 C ATOM 1115 O ASP A 197 39.976 22.403 116.989 1.00 66.82 MOL1 O ATOM 1116 CB ASP A 197 41.372 20.630 114.662 1.00 71.21 MOL1 C ATOM 1117 CG ASP A 197 41.179 19.507 113.661 1.00 71.34 MOL1 C ATOM 1118 OD1 ASP A 197 41.767 18.435 113.840 1.00 72.16 MOL1 O ATOM 1119 OD2 ASP A 197 40.437 19.730 112.708 1.00 70.05 MOL1 O ATOM 1120 H ASP A 197 38.880 20.343 115.066 1.00 0.00 MOL1 H ATOM 1121 N THR A 198 41.968 21.706 117.709 1.00 63.79 MOL1 N ATOM 1122 CA THR A 198 42.142 22.855 118.565 1.00 60.63 MOL1 C ATOM 1123 C THR A 198 43.605 23.305 118.689 1.00 58.87 MOL1 C ATOM 1124 O THR A 198 44.516 22.666 118.150 1.00 58.27 MOL1 O ATOM 1125 CB THR A 198 41.529 22.508 119.911 1.00 59.83 MOL1 C ATOM 1126 OG1 THR A 198 41.502 23.778 120.570 1.00 61.20 MOL1 O ATOM 1127 CG2 THR A 198 42.235 21.396 120.678 1.00 56.55 MOL1 C ATOM 1128 H THR A 198 42.710 21.081 117.611 1.00 0.00 MOL1 H ATOM 1129 HG1 THR A 198 40.784 23.777 121.212 1.00 0.00 MOL1 H ATOM 1130 N VAL A 199 43.862 24.429 119.363 1.00 56.28 MOL1 N ATOM 1131 CA VAL A 199 45.198 24.954 119.504 1.00 52.84 MOL1 C ATOM 1132 C VAL A 199 45.392 25.289 120.965 1.00 51.94 MOL1 C ATOM 1133 O VAL A 199 44.567 25.962 121.602 1.00 51.34 MOL1 O ATOM 1134 CB VAL A 199 45.425 26.236 118.705 1.00 52.07 MOL1 C ATOM 1135 CG1 VAL A 199 46.887 26.626 118.879 1.00 52.74 MOL1 C ATOM 1136 CG2 VAL A 199 45.117 26.052 117.238 1.00 49.22 MOL1 C ATOM 1137 H VAL A 199 43.140 24.844 119.879 1.00 0.00 MOL1 H ATOM 1138 N LYS A 200 46.535 24.777 121.414 1.00 50.26 MOL1 N ATOM 1139 CA LYS A 200 47.064 24.976 122.734 1.00 49.52 MOL1 C ATOM 1140 C LYS A 200 48.269 25.863 122.607 1.00 48.97 MOL1 C ATOM 1141 O LYS A 200 48.858 25.980 121.534 1.00 49.76 MOL1 O ATOM 1142 CB LYS A 200 47.465 23.672 123.329 1.00 50.68 MOL1 C ATOM 1143 CG LYS A 200 46.174 23.081 123.808 1.00 56.14 MOL1 C ATOM 1144 CD LYS A 200 46.235 21.771 124.559 1.00 60.54 MOL1 C ATOM 1145 CE LYS A 200 44.766 21.415 124.855 1.00 63.92 MOL1 C ATOM 1146 NZ LYS A 200 44.635 20.078 125.416 1.00 67.94 MOL1 N ATOM 1147 H LYS A 200 47.064 24.235 120.794 1.00 0.00 MOL1 H ATOM 1148 1HZ LYS A 200 45.168 19.993 126.305 1.00 0.00 MOL1 H ATOM 1149 2HZ LYS A 200 43.629 19.866 125.583 1.00 0.00 MOL1 H ATOM 1150 3HZ LYS A 200 45.012 19.397 124.724 1.00 0.00 MOL1 H ATOM 1151 N HIS A 201 48.600 26.554 123.683 1.00 47.69 MOL1 N ATOM 1152 CA HIS A 201 49.724 27.447 123.679 1.00 47.33 MOL1 C ATOM 1153 C HIS A 201 50.541 27.194 124.915 1.00 49.24 MOL1 C ATOM 1154 O HIS A 201 50.004 26.889 125.990 1.00 50.84 MOL1 O ATOM 1155 CB HIS A 201 49.312 28.864 123.735 1.00 46.35 MOL1 C ATOM 1156 CG HIS A 201 48.408 29.326 122.618 1.00 47.36 MOL1 C ATOM 1157 ND1 HIS A 201 48.686 29.628 121.353 1.00 48.47 MOL1 N ATOM 1158 CD2 HIS A 201 47.077 29.569 122.811 1.00 47.94 MOL1 C ATOM 1159 CE1 HIS A 201 47.586 30.044 120.778 1.00 49.18 MOL1 C ATOM 1160 NE2 HIS A 201 46.625 30.006 121.667 1.00 48.61 MOL1 N ATOM 1161 H HIS A 201 48.134 26.380 124.531 1.00 0.00 MOL1 H ATOM 1162 HD1 HIS A 201 49.576 29.645 120.925 1.00 0.00 MOL1 H ATOM 1163 HE2 HIS A 201 45.700 30.291 121.512 1.00 0.00 MOL1 H ATOM 1164 N TYR A 202 51.845 27.321 124.813 1.00 50.56 MOL1 N ATOM 1165 CA TYR A 202 52.738 27.044 125.920 1.00 51.66 MOL1 C ATOM 1166 C TYR A 202 53.627 28.242 126.028 1.00 51.51 MOL1 C ATOM 1167 O TYR A 202 54.010 28.864 125.025 1.00 51.03 MOL1 O ATOM 1168 CB TYR A 202 53.604 25.856 125.649 1.00 52.71 MOL1 C ATOM 1169 CG TYR A 202 52.744 24.631 125.569 1.00 54.21 MOL1 C ATOM 1170 CD1 TYR A 202 52.036 24.272 124.415 1.00 53.81 MOL1 C ATOM 1171 CD2 TYR A 202 52.688 23.860 126.715 1.00 56.74 MOL1 C ATOM 1172 CE1 TYR A 202 51.263 23.109 124.430 1.00 56.32 MOL1 C ATOM 1173 CE2 TYR A 202 51.914 22.697 126.735 1.00 58.61 MOL1 C ATOM 1174 CZ TYR A 202 51.205 22.321 125.598 1.00 58.16 MOL1 C ATOM 1175 OH TYR A 202 50.438 21.159 125.690 1.00 59.67 MOL1 O ATOM 1176 H TYR A 202 52.255 27.652 123.987 1.00 0.00 MOL1 H ATOM 1177 HH TYR A 202 50.163 21.042 126.613 1.00 0.00 MOL1 H ATOM 1178 N LYS A 203 53.943 28.564 127.265 1.00 51.23 MOL1 N ATOM 1179 CA LYS A 203 54.708 29.761 127.485 1.00 50.06 MOL1 C ATOM 1180 C LYS A 203 56.147 29.314 127.416 1.00 52.64 MOL1 C ATOM 1181 O LYS A 203 56.448 28.164 127.751 1.00 52.28 MOL1 O ATOM 1182 CB LYS A 203 54.349 30.307 128.836 1.00 45.61 MOL1 C ATOM 1183 CG LYS A 203 54.570 31.772 128.801 1.00 39.53 MOL1 C ATOM 1184 CD LYS A 203 53.316 32.489 128.503 1.00 32.50 MOL1 C ATOM 1185 CE LYS A 203 53.898 33.872 128.461 1.00 32.92 MOL1 C ATOM 1186 NZ LYS A 203 52.927 34.937 128.580 1.00 31.12 MOL1 N ATOM 1187 H LYS A 203 53.802 27.948 128.016 1.00 0.00 MOL1 H ATOM 1188 1HZ LYS A 203 52.414 34.829 129.475 1.00 0.00 MOL1 H ATOM 1189 2HZ LYS A 203 53.401 35.860 128.573 1.00 0.00 MOL1 H ATOM 1190 3HZ LYS A 203 52.258 34.884 127.788 1.00 0.00 MOL1 H ATOM 1191 N ILE A 204 56.993 30.206 126.899 1.00 56.67 MOL1 N ATOM 1192 CA ILE A 204 58.423 29.973 126.748 1.00 57.79 MOL1 C ATOM 1193 C ILE A 204 58.946 31.158 127.521 1.00 60.76 MOL1 C ATOM 1194 O ILE A 204 58.478 32.304 127.400 1.00 59.42 MOL1 O ATOM 1195 CB ILE A 204 58.885 30.045 125.263 1.00 54.63 MOL1 C ATOM 1196 CG1 ILE A 204 58.289 28.923 124.407 1.00 50.81 MOL1 C ATOM 1197 CG2 ILE A 204 60.389 29.965 125.260 1.00 54.39 MOL1 C ATOM 1198 CD1 ILE A 204 58.390 29.084 122.903 1.00 46.86 MOL1 C ATOM 1199 H ILE A 204 56.686 31.104 126.649 1.00 0.00 MOL1 H ATOM 1200 N ARG A 205 59.838 30.776 128.427 1.00 66.20 MOL1 N ATOM 1201 CA ARG A 205 60.483 31.726 129.320 1.00 70.99 MOL1 C ATOM 1202 C ARG A 205 62.015 31.676 129.122 1.00 74.37 MOL1 C ATOM 1203 O ARG A 205 62.641 30.648 128.794 1.00 72.94 MOL1 O ATOM 1204 CB ARG A 205 60.067 31.405 130.793 1.00 70.61 MOL1 C ATOM 1205 CG ARG A 205 58.875 32.102 131.526 1.00 69.23 MOL1 C ATOM 1206 CD ARG A 205 57.370 31.806 131.355 1.00 67.63 MOL1 C ATOM 1207 NE ARG A 205 56.869 30.497 131.811 1.00 67.61 MOL1 N ATOM 1208 CZ ARG A 205 55.659 30.354 132.408 1.00 67.12 MOL1 C ATOM 1209 NH1 ARG A 205 54.879 31.417 132.636 1.00 65.73 MOL1 N ATOM 1210 NH2 ARG A 205 55.139 29.141 132.681 1.00 65.59 MOL1 N ATOM 1211 H ARG A 205 60.088 29.827 128.475 1.00 0.00 MOL1 H ATOM 1212 HE ARG A 205 57.421 29.699 131.677 1.00 0.00 MOL1 H ATOM 1213 1HH1 ARG A 205 55.187 32.329 132.371 1.00 0.00 MOL1 H ATOM 1214 2HH1 ARG A 205 53.987 31.302 133.069 1.00 0.00 MOL1 H ATOM 1215 1HH2 ARG A 205 55.641 28.310 132.453 1.00 0.00 MOL1 H ATOM 1216 2HH2 ARG A 205 54.241 29.083 133.116 1.00 0.00 MOL1 H ATOM 1217 N THR A 206 62.561 32.883 129.307 1.00 79.11 MOL1 N ATOM 1218 CA THR A 206 63.944 33.296 129.044 1.00 84.65 MOL1 C ATOM 1219 C THR A 206 64.520 34.086 130.262 1.00 88.40 MOL1 C ATOM 1220 O THR A 206 63.831 34.991 130.741 1.00 89.03 MOL1 O ATOM 1221 CB THR A 206 63.884 34.173 127.715 1.00 84.71 MOL1 C ATOM 1222 OG1 THR A 206 63.237 33.339 126.750 1.00 85.27 MOL1 O ATOM 1223 CG2 THR A 206 65.230 34.671 127.178 1.00 84.19 MOL1 C ATOM 1224 H THR A 206 61.999 33.607 129.656 1.00 0.00 MOL1 H ATOM 1225 HG1 THR A 206 63.653 32.472 126.752 1.00 0.00 MOL1 H ATOM 1226 N LEU A 207 65.733 33.820 130.820 1.00 92.48 MOL1 N ATOM 1227 CA LEU A 207 66.372 34.564 131.948 1.00 95.61 MOL1 C ATOM 1228 C LEU A 207 67.494 35.619 131.632 1.00 97.08 MOL1 C ATOM 1229 O LEU A 207 67.373 36.838 131.840 1.00 96.04 MOL1 O ATOM 1230 CB LEU A 207 66.942 33.501 132.954 1.00 96.09 MOL1 C ATOM 1231 CG LEU A 207 67.743 33.875 134.230 1.00 95.94 MOL1 C ATOM 1232 CD1 LEU A 207 66.799 34.348 135.334 1.00 95.53 MOL1 C ATOM 1233 CD2 LEU A 207 68.537 32.661 134.698 1.00 95.73 MOL1 C ATOM 1234 H LEU A 207 66.233 33.073 130.436 1.00 0.00 MOL1 H ATOM 1235 N ASP A 208 68.636 35.100 131.133 1.00 98.73 MOL1 N ATOM 1236 CA ASP A 208 69.876 35.819 130.824 1.00 99.51 MOL1 C ATOM 1237 C ASP A 208 70.515 35.059 129.638 1.00100.00 MOL1 C ATOM 1238 O ASP A 208 69.834 34.192 129.061 1.00100.00 MOL1 O ATOM 1239 CB ASP A 208 70.774 35.777 132.069 1.00 99.27 MOL1 C ATOM 1240 CG ASP A 208 71.794 36.893 132.201 1.00 99.14 MOL1 C ATOM 1241 OD1 ASP A 208 71.703 37.880 131.475 1.00100.00 MOL1 O ATOM 1242 OD2 ASP A 208 72.673 36.775 133.053 1.00 99.68 MOL1 O ATOM 1243 H ASP A 208 68.613 34.164 130.850 1.00 0.00 MOL1 H ATOM 1244 N ASN A 209 71.785 35.223 129.230 1.00100.00 MOL1 N ATOM 1245 CA ASN A 209 72.319 34.482 128.074 1.00 99.62 MOL1 C ATOM 1246 C ASN A 209 72.607 32.953 128.200 1.00 99.38 MOL1 C ATOM 1247 O ASN A 209 73.582 32.456 127.623 1.00 99.03 MOL1 O ATOM 1248 CB ASN A 209 73.591 35.212 127.622 1.00 98.73 MOL1 C ATOM 1249 H ASN A 209 72.386 35.799 129.749 1.00 0.00 MOL1 H ATOM 1250 N GLY A 210 71.784 32.143 128.907 1.00 98.91 MOL1 N ATOM 1251 CA GLY A 210 71.995 30.694 129.069 1.00 98.08 MOL1 C ATOM 1252 C GLY A 210 71.046 29.760 128.293 1.00 97.45 MOL1 C ATOM 1253 O GLY A 210 71.341 28.586 128.047 1.00 96.05 MOL1 O ATOM 1254 H GLY A 210 70.981 32.549 129.288 1.00 0.00 MOL1 H ATOM 1255 N GLY A 211 69.869 30.254 127.913 1.00 98.25 MOL1 N ATOM 1256 CA GLY A 211 68.861 29.490 127.202 1.00 98.56 MOL1 C ATOM 1257 C GLY A 211 67.447 30.055 127.428 1.00 99.39 MOL1 C ATOM 1258 O GLY A 211 67.254 31.225 127.804 1.00 99.56 MOL1 O ATOM 1259 H GLY A 211 69.604 31.168 128.150 1.00 0.00 MOL1 H ATOM 1260 N PHE A 212 66.448 29.204 127.199 1.00 99.12 MOL1 N ATOM 1261 CA PHE A 212 65.033 29.499 127.340 1.00 98.59 MOL1 C ATOM 1262 C PHE A 212 64.404 28.115 127.510 1.00 98.73 MOL1 C ATOM 1263 O PHE A 212 65.027 27.090 127.159 1.00 98.15 MOL1 O ATOM 1264 CB PHE A 212 64.361 30.120 126.082 1.00 99.79 MOL1 C ATOM 1265 CG PHE A 212 65.186 30.779 124.961 1.00100.00 MOL1 C ATOM 1266 CD1 PHE A 212 65.976 29.976 124.122 1.00100.00 MOL1 C ATOM 1267 CD2 PHE A 212 65.171 32.171 124.755 1.00100.00 MOL1 C ATOM 1268 CE1 PHE A 212 66.743 30.560 123.109 1.00100.00 MOL1 C ATOM 1269 CE2 PHE A 212 65.938 32.750 123.738 1.00100.00 MOL1 C ATOM 1270 CZ PHE A 212 66.730 31.945 122.914 1.00100.00 MOL1 C ATOM 1271 H PHE A 212 66.646 28.290 126.907 1.00 0.00 MOL1 H ATOM 1272 N TYR A 213 63.170 28.001 128.008 1.00 98.97 MOL1 N ATOM 1273 CA TYR A 213 62.544 26.696 128.202 1.00 99.04 MOL1 C ATOM 1274 C TYR A 213 61.027 26.826 128.187 1.00 98.47 MOL1 C ATOM 1275 O TYR A 213 60.459 27.928 128.163 1.00 97.24 MOL1 O ATOM 1276 CB TYR A 213 62.993 26.076 129.566 1.00 99.52 MOL1 C ATOM 1277 CG TYR A 213 62.402 26.715 130.838 1.00100.00 MOL1 C ATOM 1278 CD1 TYR A 213 62.479 28.097 131.083 1.00100.00 MOL1 C ATOM 1279 CD2 TYR A 213 61.701 25.911 131.738 1.00 99.33 MOL1 C ATOM 1280 CE1 TYR A 213 61.848 28.657 132.204 1.00100.00 MOL1 C ATOM 1281 CE2 TYR A 213 61.066 26.456 132.856 1.00100.00 MOL1 C ATOM 1282 CZ TYR A 213 61.130 27.836 133.089 1.00100.00 MOL1 C ATOM 1283 OH TYR A 213 60.433 28.399 134.163 1.00100.00 MOL1 O ATOM 1284 H TYR A 213 62.631 28.795 128.210 1.00 0.00 MOL1 H ATOM 1285 HH TYR A 213 59.729 27.788 134.431 1.00 0.00 MOL1 H ATOM 1286 N ILE A 214 60.416 25.651 128.148 1.00 98.47 MOL1 N ATOM 1287 CA ILE A 214 59.007 25.555 128.441 1.00 99.41 MOL1 C ATOM 1288 C ILE A 214 58.930 24.606 129.642 1.00100.00 MOL1 C ATOM 1289 O ILE A 214 58.475 25.036 130.703 1.00 99.96 MOL1 O ATOM 1290 CB ILE A 214 58.174 25.007 127.252 1.00 99.51 MOL1 C ATOM 1291 CG1 ILE A 214 58.734 23.790 126.552 1.00100.00 MOL1 C ATOM 1292 CG2 ILE A 214 58.108 26.139 126.270 1.00 99.70 MOL1 C ATOM 1293 CD1 ILE A 214 57.657 23.257 125.577 1.00 99.95 MOL1 C ATOM 1294 H ILE A 214 60.935 24.840 127.982 1.00 0.00 MOL1 H ATOM 1295 N SER A 215 59.385 23.342 129.598 1.00100.00 MOL1 N ATOM 1296 CA SER A 215 59.400 22.458 130.773 1.00100.00 MOL1 C ATOM 1297 C SER A 215 60.656 22.745 131.603 1.00100.00 MOL1 C ATOM 1298 O SER A 215 61.624 23.121 130.938 1.00100.00 MOL1 O ATOM 1299 CB SER A 215 59.424 21.015 130.315 1.00 99.67 MOL1 C ATOM 1300 OG SER A 215 58.213 20.669 129.669 1.00100.00 MOL1 O ATOM 1301 H SER A 215 59.778 22.992 128.777 1.00 0.00 MOL1 H ATOM 1302 HG SER A 215 57.650 20.295 130.368 1.00 0.00 MOL1 H ATOM 1303 N PRO A 216 60.845 22.638 132.940 1.00100.00 MOL1 N ATOM 1304 CA PRO A 216 62.151 22.822 133.572 1.00 99.81 MOL1 C ATOM 1305 C PRO A 216 63.042 21.610 133.333 1.00 99.45 MOL1 C ATOM 1306 O PRO A 216 64.270 21.690 133.348 1.00 98.62 MOL1 O ATOM 1307 CB PRO A 216 61.843 23.054 135.037 1.00100.00 MOL1 C ATOM 1308 CG PRO A 216 60.396 23.454 135.050 1.00100.00 MOL1 C ATOM 1309 CD PRO A 216 59.827 22.521 133.975 1.00100.00 MOL1 C ATOM 1310 N ARG A 217 62.420 20.459 133.075 1.00 99.45 MOL1 N ATOM 1311 CA ARG A 217 63.175 19.239 132.865 1.00 99.96 MOL1 C ATOM 1312 C ARG A 217 64.026 19.048 131.599 1.00 99.92 MOL1 C ATOM 1313 O ARG A 217 64.456 17.929 131.299 1.00 99.53 MOL1 O ATOM 1314 CB ARG A 217 62.180 18.095 133.045 1.00100.00 MOL1 C ATOM 1315 CG ARG A 217 60.908 18.027 132.221 1.00100.00 MOL1 C ATOM 1316 CD ARG A 217 60.179 16.863 132.873 1.00100.00 MOL1 C ATOM 1317 NE ARG A 217 59.043 16.383 132.109 1.00100.00 MOL1 N ATOM 1318 CZ ARG A 217 58.436 15.226 132.403 1.00100.00 MOL1 C ATOM 1319 NH1 ARG A 217 58.839 14.433 133.407 1.00 99.74 MOL1 N ATOM 1320 NH2 ARG A 217 57.386 14.866 131.671 1.00100.00 MOL1 N ATOM 1321 H ARG A 217 61.442 20.438 133.077 1.00 0.00 MOL1 H ATOM 1322 HE ARG A 217 58.732 16.906 131.341 1.00 0.00 MOL1 H ATOM 1323 1HH1 ARG A 217 59.634 14.685 133.959 1.00 0.00 MOL1 H ATOM 1324 2HH1 ARG A 217 58.345 13.586 133.599 1.00 0.00 MOL1 H ATOM 1325 1HH2 ARG A 217 57.068 15.471 130.940 1.00 0.00 MOL1 H ATOM 1326 2HH2 ARG A 217 56.88