From 03851cc1b738bda23fc8a4139bfadf927ad576f5 Mon Sep 17 00:00:00 2001 From: "patrick.bryant1" Date: Tue, 16 Apr 2024 11:09:54 +0200 Subject: [PATCH] no cyclic offset, set to None --- data/test/1ssc.pdb | 1404 -------------------------------------------- src/mc_design.py | 2 + 2 files changed, 2 insertions(+), 1404 deletions(-) delete mode 100644 data/test/1ssc.pdb diff --git a/data/test/1ssc.pdb b/data/test/1ssc.pdb deleted file mode 100644 index 775d26f..0000000 --- a/data/test/1ssc.pdb +++ /dev/null @@ -1,1404 +0,0 @@ -HEADER ENDONUCLEASE 05-OCT-94 1SSC -TITLE THE 1.6 ANGSTROMS STRUCTURE OF A SEMISYNTHETIC RIBONUCLEASE -TITLE 2 CRYSTALLIZED FROM AQUEOUS ETHANOL. COMPARISON WITH -TITLE 3 CRYSTALS FROM SALT SOLUTIONS AND WITH RNASE A FROM AQUEOUS -TITLE 4 ALCOHOL SOLUTIONS -COMPND MOL_ID: 1; -COMPND 2 MOLECULE: RIBONUCLEASE A; -COMPND 3 CHAIN: A; -COMPND 4 ENGINEERED: YES; -COMPND 5 MOL_ID: 2; -COMPND 6 MOLECULE: RIBONUCLEASE A; -COMPND 7 CHAIN: B; -COMPND 8 ENGINEERED: YES -SOURCE MOL_ID: 1; -SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; -SOURCE 3 ORGANISM_COMMON: CATTLE; -SOURCE 4 ORGANISM_TAXID: 9913; -SOURCE 5 MOL_ID: 2; -SOURCE 6 ORGANISM_SCIENTIFIC: BOS TAURUS; -SOURCE 7 ORGANISM_COMMON: CATTLE; -SOURCE 8 ORGANISM_TAXID: 9913 -KEYWDS ENDONUCLEASE -EXPDTA X-RAY DIFFRACTION -AUTHOR V.S.J.DE MEL,M.S.DOSCHER,P.D.MARTIN,F.RODIER,B.F.P.EDWARDS -REVDAT 2 24-FEB-09 1SSC 1 VERSN -REVDAT 1 26-JAN-95 1SSC 0 -JRNL AUTH S.J.DE MEL,M.S.DOSCHER,P.D.MARTIN,F.RODIER, -JRNL AUTH 2 B.F.EDWARDS -JRNL TITL 1.6 A STRUCTURE OF SEMISYNTHETIC RIBONUCLEASE -JRNL TITL 2 CRYSTALLIZED FROM AQUEOUS ETHANOL. COMPARISON WITH -JRNL TITL 3 CRYSTALS FROM SALT SOLUTIONS AND WITH RIBONUCLEASE -JRNL TITL 4 A FROM AQUEOUS ALCOHOL SOLUTIONS. -JRNL REF ACTA CRYSTALLOGR.,SECT.D V. 51 1003 1995 -JRNL REFN ISSN 0907-4449 -JRNL PMID 15299768 -JRNL DOI 10.1107/S0907444995004574 -REMARK 1 -REMARK 1 REFERENCE 1 -REMARK 1 AUTH V.S.J.DE MEL,P.D.MARTIN,M.S.DOSCHER,B.F.P.EDWARDS -REMARK 1 TITL STRUCTURAL CHANGES THAT ACCOMPANY THE REDUCED -REMARK 1 TITL 2 CATALYTIC EFFICIENCY OF TWO SEMISYNTHETIC -REMARK 1 TITL 3 RIBONUCLEASE ANALOGS -REMARK 1 REF J.BIOL.CHEM. V. 267 247 1992 -REMARK 1 REFN ISSN 0021-9258 -REMARK 1 REFERENCE 2 -REMARK 1 AUTH P.D.MARTIN,M.S.DOSCHER,B.F.P.EDWARDS -REMARK 1 TITL THE REFINED CRYSTAL STRUCTURE OF FULLY ACTIVE -REMARK 1 TITL 2 SEMISYNTHETIC RIBONUCLEASE AT 1.8-A RESOLUTION. -REMARK 1 REF J.BIOL.CHEM. V. 262 15930 1987 -REMARK 1 REFN ISSN 0021-9258 -REMARK 2 -REMARK 2 RESOLUTION. 2.00 ANGSTROMS. -REMARK 3 -REMARK 3 REFINEMENT. -REMARK 3 PROGRAM : PROLSQ, X-PLOR, FRODO -REMARK 3 AUTHORS : KONNERT,HENDRICKSON -REMARK 3 -REMARK 3 DATA USED IN REFINEMENT. -REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00 -REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL -REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL -REMARK 3 COMPLETENESS FOR RANGE (%) : NULL -REMARK 3 NUMBER OF REFLECTIONS : NULL -REMARK 3 -REMARK 3 FIT TO DATA USED IN REFINEMENT. -REMARK 3 CROSS-VALIDATION METHOD : NULL -REMARK 3 FREE R VALUE TEST SET SELECTION : NULL -REMARK 3 R VALUE (WORKING + TEST SET) : 0.166 -REMARK 3 R VALUE (WORKING SET) : NULL -REMARK 3 FREE R VALUE : NULL -REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL -REMARK 3 FREE R VALUE TEST SET COUNT : NULL -REMARK 3 -REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA. -REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL -REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL -REMARK 3 FREE R VALUE (NO CUTOFF) : NULL -REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL -REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL -REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL -REMARK 3 -REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. -REMARK 3 PROTEIN ATOMS : 943 -REMARK 3 NUCLEIC ACID ATOMS : 0 -REMARK 3 HETEROGEN ATOMS : 5 -REMARK 3 SOLVENT ATOMS : 95 -REMARK 3 -REMARK 3 B VALUES. -REMARK 3 FROM WILSON PLOT (A**2) : NULL -REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL -REMARK 3 OVERALL ANISOTROPIC B VALUE. -REMARK 3 B11 (A**2) : NULL -REMARK 3 B22 (A**2) : NULL -REMARK 3 B33 (A**2) : NULL -REMARK 3 B12 (A**2) : NULL -REMARK 3 B13 (A**2) : NULL -REMARK 3 B23 (A**2) : NULL -REMARK 3 -REMARK 3 ESTIMATED COORDINATE ERROR. -REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL -REMARK 3 ESD FROM SIGMAA (A) : NULL -REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL -REMARK 3 -REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. -REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA -REMARK 3 BOND LENGTH (A) : NULL ; NULL -REMARK 3 ANGLE DISTANCE (A) : NULL ; NULL -REMARK 3 INTRAPLANAR 1-4 DISTANCE (A) : NULL ; NULL -REMARK 3 H-BOND OR METAL COORDINATION (A) : NULL ; NULL -REMARK 3 -REMARK 3 PLANE RESTRAINT (A) : NULL ; NULL -REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : NULL ; NULL -REMARK 3 -REMARK 3 NON-BONDED CONTACT RESTRAINTS. -REMARK 3 SINGLE TORSION (A) : NULL ; NULL -REMARK 3 MULTIPLE TORSION (A) : NULL ; NULL -REMARK 3 H-BOND (X...Y) (A) : NULL ; NULL -REMARK 3 H-BOND (X-H...Y) (A) : NULL ; NULL -REMARK 3 -REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINTS. -REMARK 3 SPECIFIED (DEGREES) : NULL ; NULL -REMARK 3 PLANAR (DEGREES) : NULL ; NULL -REMARK 3 STAGGERED (DEGREES) : NULL ; NULL -REMARK 3 TRANSVERSE (DEGREES) : NULL ; NULL -REMARK 3 -REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA -REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL -REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL -REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL -REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL -REMARK 3 -REMARK 3 OTHER REFINEMENT REMARKS: THE CLOSE CONTACT BETWEEN THE ASP -REMARK 3 83 OD2 AND ARG 85 NH2 IS DUE TO WEAK DENSITY AND DISORDER -REMARK 3 ASSOCIATED WITH THE ARG 85 RESIDUE. -REMARK 4 -REMARK 4 1SSC COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 -REMARK 100 -REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. -REMARK 200 -REMARK 200 EXPERIMENTAL DETAILS -REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION -REMARK 200 DATE OF DATA COLLECTION : NULL -REMARK 200 TEMPERATURE (KELVIN) : NULL -REMARK 200 PH : NULL -REMARK 200 NUMBER OF CRYSTALS USED : NULL -REMARK 200 -REMARK 200 SYNCHROTRON (Y/N) : NULL -REMARK 200 RADIATION SOURCE : NULL -REMARK 200 BEAMLINE : NULL -REMARK 200 X-RAY GENERATOR MODEL : NULL -REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL -REMARK 200 WAVELENGTH OR RANGE (A) : NULL -REMARK 200 MONOCHROMATOR : NULL -REMARK 200 OPTICS : NULL -REMARK 200 -REMARK 200 DETECTOR TYPE : NULL -REMARK 200 DETECTOR MANUFACTURER : NULL -REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL -REMARK 200 DATA SCALING SOFTWARE : NULL -REMARK 200 -REMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL -REMARK 200 RESOLUTION RANGE HIGH (A) : NULL -REMARK 200 RESOLUTION RANGE LOW (A) : NULL -REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL -REMARK 200 -REMARK 200 OVERALL. -REMARK 200 COMPLETENESS FOR RANGE (%) : NULL -REMARK 200 DATA REDUNDANCY : NULL -REMARK 200 R MERGE (I) : NULL -REMARK 200 R SYM (I) : NULL -REMARK 200 FOR THE DATA SET : NULL -REMARK 200 -REMARK 200 IN THE HIGHEST RESOLUTION SHELL. -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL -REMARK 200 COMPLETENESS FOR SHELL (%) : NULL -REMARK 200 DATA REDUNDANCY IN SHELL : NULL -REMARK 200 R MERGE FOR SHELL (I) : NULL -REMARK 200 R SYM FOR SHELL (I) : NULL -REMARK 200 FOR SHELL : NULL -REMARK 200 -REMARK 200 DIFFRACTION PROTOCOL: NULL -REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL -REMARK 200 SOFTWARE USED: X-PLOR -REMARK 200 STARTING MODEL: NULL -REMARK 200 -REMARK 200 REMARK: NULL -REMARK 280 -REMARK 280 CRYSTAL -REMARK 280 SOLVENT CONTENT, VS (%): 44.00 -REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.20 -REMARK 280 -REMARK 280 CRYSTALLIZATION CONDITIONS: NULL -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY -REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 -REMARK 290 -REMARK 290 SYMOP SYMMETRY -REMARK 290 NNNMMM OPERATOR -REMARK 290 1555 X,Y,Z -REMARK 290 2555 -X,Y+1/2,-Z -REMARK 290 -REMARK 290 WHERE NNN -> OPERATOR NUMBER -REMARK 290 MMM -> TRANSLATION VECTOR -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS -REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM -REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY -REMARK 290 RELATED MOLECULES. -REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 -REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 19.17000 -REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 -REMARK 290 -REMARK 290 REMARK: NULL -REMARK 300 -REMARK 300 BIOMOLECULE: 1 -REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM -REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN -REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON -REMARK 300 BURIED SURFACE AREA. -REMARK 350 -REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN -REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE -REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS -REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND -REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. -REMARK 350 -REMARK 350 BIOMOLECULE: 1 -REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC -REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC -REMARK 350 SOFTWARE USED: PISA -REMARK 350 TOTAL BURIED SURFACE AREA: 2010 ANGSTROM**2 -REMARK 350 SURFACE AREA OF THE COMPLEX: 6700 ANGSTROM**2 -REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -19.0 KCAL/MOL -REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B -REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 -REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 -REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT -REMARK 500 -REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. -REMARK 500 -REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE -REMARK 500 OD2 ASP A 83 NH2 ARG A 85 2.05 -REMARK 500 O HOH A 137 O HOH A 191 2.12 -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: COVALENT BOND ANGLES -REMARK 500 -REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES -REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE -REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN -REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 STANDARD TABLE: -REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) -REMARK 500 -REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 -REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 -REMARK 500 -REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 -REMARK 500 ARG A 10 NH1 - CZ - NH2 ANGL. DEV. = -9.1 DEGREES -REMARK 500 ARG A 10 NE - CZ - NH1 ANGL. DEV. = 3.2 DEGREES -REMARK 500 ARG A 10 NE - CZ - NH2 ANGL. DEV. = 5.8 DEGREES -REMARK 500 ARG A 39 CD - NE - CZ ANGL. DEV. = 8.6 DEGREES -REMARK 500 ARG A 39 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES -REMARK 500 THR A 70 N - CA - CB ANGL. DEV. = -15.3 DEGREES -REMARK 500 ASP A 83 CB - CG - OD2 ANGL. DEV. = -7.9 DEGREES -REMARK 500 ARG A 85 NE - CZ - NH1 ANGL. DEV. = 7.3 DEGREES -REMARK 500 ARG A 85 NE - CZ - NH2 ANGL. DEV. = -4.0 DEGREES -REMARK 500 GLU A 86 OE1 - CD - OE2 ANGL. DEV. = 7.3 DEGREES -REMARK 500 GLY A 112 CA - C - O ANGL. DEV. = -13.1 DEGREES -REMARK 500 VAL B 118 N - CA - CB ANGL. DEV. = -15.3 DEGREES -REMARK 500 ASP B 121 CB - CG - OD2 ANGL. DEV. = -6.2 DEGREES -REMARK 500 VAL B 124 CB - CA - C ANGL. DEV. = 13.7 DEGREES -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: TORSION ANGLES -REMARK 500 -REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: -REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; -REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 STANDARD TABLE: -REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) -REMARK 500 -REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- -REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 -REMARK 500 -REMARK 500 M RES CSSEQI PSI PHI -REMARK 500 HIS A 48 59.38 -100.21 -REMARK 500 GLN A 60 -135.66 -97.40 -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 800 -REMARK 800 SITE -REMARK 800 SITE_IDENTIFIER: AC1 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 A 125 -DBREF 1SSC A 1 112 UNP P61823 RNAS1_BOVIN 27 138 -DBREF 1SSC B 114 124 UNP P61823 RNAS1_BOVIN 140 150 -SEQRES 1 A 112 LYS GLU THR ALA ALA ALA LYS PHE GLU ARG GLN HIS MET -SEQRES 2 A 112 ASP SER SER THR SER ALA ALA SER SER SER ASN TYR CYS -SEQRES 3 A 112 ASN GLN MET MET LYS SER ARG ASN LEU THR LYS ASP ARG -SEQRES 4 A 112 CYS LYS PRO VAL ASN THR PHE VAL HIS GLU SER LEU ALA -SEQRES 5 A 112 ASP VAL GLN ALA VAL CYS SER GLN LYS ASN VAL ALA CYS -SEQRES 6 A 112 LYS ASN GLY GLN THR ASN CYS TYR GLN SER TYR SER THR -SEQRES 7 A 112 MET SER ILE THR ASP CYS ARG GLU THR GLY SER SER LYS -SEQRES 8 A 112 TYR PRO ASN CYS ALA TYR LYS THR THR GLN ALA ASN LYS -SEQRES 9 A 112 HIS ILE ILE VAL ALA CYS GLU GLY -SEQRES 1 B 11 PRO TYR VAL PRO VAL HIS PHE ASP ALA SER VAL -HET PO4 A 125 5 -HETNAM PO4 PHOSPHATE ION -FORMUL 3 PO4 O4 P 3- -FORMUL 4 HOH *95(H2 O) -HELIX 1 H1 THR A 3 MET A 13 1 11 -HELIX 2 H2 ASN A 24 ASN A 34 1 11 -HELIX 3 H3 SER A 50 GLN A 60 1 11 -SHEET 1 S1 3 PRO A 42 HIS A 48 0 -SHEET 2 S1 3 ASN A 71 TYR A 92 -1 N THR A 82 O PHE A 46 -SHEET 3 S1 3 ASN A 94 CYS A 110 -1 N ALA A 102 O ILE A 81 -SSBOND 1 CYS A 26 CYS A 84 1555 1555 2.06 -SSBOND 2 CYS A 40 CYS A 95 1555 1555 1.97 -SSBOND 3 CYS A 58 CYS A 110 1555 1555 1.97 -SSBOND 4 CYS A 65 CYS A 72 1555 1555 2.01 -CISPEP 1 TYR A 92 PRO A 93 0 1.68 -SITE 1 AC1 7 GLN A 11 HIS A 12 LYS A 41 HOH A 141 -SITE 2 AC1 7 HOH A 200 HIS B 119 PHE B 120 -CRYST1 30.360 38.340 53.550 90.00 106.35 90.00 P 1 21 1 2 -ORIGX1 1.000000 0.000000 0.000000 0.00000 -ORIGX2 0.000000 1.000000 0.000000 0.00000 -ORIGX3 0.000000 0.000000 1.000000 0.00000 -SCALE1 0.032938 0.000000 0.009663 0.00000 -SCALE2 0.000000 0.026082 0.000000 0.00000 -SCALE3 0.000000 0.000000 0.019461 0.00000 -ATOM 1 N LYS A 1 16.997 26.826 -1.711 1.00 23.40 N -ATOM 2 CA LYS A 1 17.550 25.557 -1.235 1.00 23.13 C -ATOM 3 C LYS A 1 18.247 25.870 0.112 1.00 20.32 C -ATOM 4 O LYS A 1 18.536 27.058 0.376 1.00 19.35 O -ATOM 5 CB LYS A 1 18.573 24.934 -2.180 1.00 26.30 C -ATOM 6 CG LYS A 1 18.460 23.406 -2.281 1.00 31.37 C -ATOM 7 CD LYS A 1 19.499 22.800 -3.235 1.00 34.00 C -ATOM 8 CE LYS A 1 19.385 21.271 -3.238 1.00 35.67 C -ATOM 9 NZ LYS A 1 19.814 20.732 -4.567 1.00 36.91 N -ATOM 10 N GLU A 2 18.436 24.806 0.864 1.00 17.95 N -ATOM 11 CA GLU A 2 19.114 25.010 2.178 1.00 16.35 C -ATOM 12 C GLU A 2 20.538 25.512 1.906 1.00 14.91 C -ATOM 13 O GLU A 2 21.189 24.951 1.037 1.00 15.27 O -ATOM 14 CB GLU A 2 19.236 23.741 2.939 1.00 14.79 C -ATOM 15 CG GLU A 2 19.678 23.706 4.391 1.00 13.81 C -ATOM 16 CD GLU A 2 19.695 22.265 4.911 1.00 12.47 C -ATOM 17 OE1 GLU A 2 19.915 21.346 4.162 1.00 14.46 O -ATOM 18 OE2 GLU A 2 19.466 22.174 6.102 1.00 12.54 O -ATOM 19 N THR A 3 20.936 26.507 2.646 1.00 14.77 N -ATOM 20 CA THR A 3 22.275 27.104 2.538 1.00 17.65 C -ATOM 21 C THR A 3 23.299 26.130 3.176 1.00 17.41 C -ATOM 22 O THR A 3 22.906 25.298 4.006 1.00 16.05 O -ATOM 23 CB THR A 3 22.396 28.520 3.200 1.00 18.86 C -ATOM 24 OG1 THR A 3 22.219 28.347 4.654 1.00 20.32 O -ATOM 25 CG2 THR A 3 21.364 29.572 2.738 1.00 19.25 C -ATOM 26 N ALA A 4 24.555 26.279 2.741 1.00 16.77 N -ATOM 27 CA ALA A 4 25.620 25.409 3.297 1.00 15.01 C -ATOM 28 C ALA A 4 25.756 25.679 4.802 1.00 14.33 C -ATOM 29 O ALA A 4 25.970 24.732 5.570 1.00 14.30 O -ATOM 30 CB ALA A 4 26.899 25.597 2.528 1.00 15.33 C -ATOM 31 N ALA A 5 25.587 26.922 5.199 1.00 13.41 N -ATOM 32 CA ALA A 5 25.670 27.289 6.615 1.00 14.43 C -ATOM 33 C ALA A 5 24.540 26.615 7.391 1.00 13.59 C -ATOM 34 O ALA A 5 24.780 26.078 8.476 1.00 14.10 O -ATOM 35 CB ALA A 5 25.622 28.761 6.864 1.00 14.28 C -ATOM 36 N ALA A 6 23.350 26.670 6.848 1.00 13.82 N -ATOM 37 CA ALA A 6 22.182 26.053 7.507 1.00 12.97 C -ATOM 38 C ALA A 6 22.326 24.539 7.574 1.00 11.08 C -ATOM 39 O ALA A 6 21.893 23.927 8.567 1.00 11.15 O -ATOM 40 CB ALA A 6 20.938 26.448 6.727 1.00 14.19 C -ATOM 41 N LYS A 7 22.894 23.948 6.545 1.00 10.04 N -ATOM 42 CA LYS A 7 23.119 22.511 6.455 1.00 11.13 C -ATOM 43 C LYS A 7 24.097 22.102 7.582 1.00 10.26 C -ATOM 44 O LYS A 7 23.977 21.043 8.211 1.00 8.20 O -ATOM 45 CB LYS A 7 23.705 22.077 5.110 1.00 11.72 C -ATOM 46 CG LYS A 7 23.916 20.576 5.069 1.00 17.05 C -ATOM 47 CD LYS A 7 24.323 20.009 3.721 1.00 21.02 C -ATOM 48 CE LYS A 7 23.997 18.484 3.692 1.00 25.86 C -ATOM 49 NZ LYS A 7 24.675 17.922 2.462 1.00 29.82 N -ATOM 50 N PHE A 8 25.040 23.017 7.792 1.00 9.74 N -ATOM 51 CA PHE A 8 26.050 22.764 8.889 1.00 10.25 C -ATOM 52 C PHE A 8 25.330 22.692 10.234 1.00 8.81 C -ATOM 53 O PHE A 8 25.612 21.742 10.984 1.00 9.70 O -ATOM 54 CB PHE A 8 27.184 23.807 8.886 1.00 10.91 C -ATOM 55 CG PHE A 8 28.173 23.596 9.998 1.00 10.20 C -ATOM 56 CD1 PHE A 8 27.938 24.120 11.261 1.00 9.94 C -ATOM 57 CD2 PHE A 8 29.304 22.797 9.770 1.00 11.73 C -ATOM 58 CE1 PHE A 8 28.842 23.874 12.288 1.00 10.08 C -ATOM 59 CE2 PHE A 8 30.218 22.551 10.781 1.00 9.65 C -ATOM 60 CZ PHE A 8 29.982 23.080 12.023 1.00 10.27 C -ATOM 61 N GLU A 9 24.470 23.651 10.514 1.00 8.71 N -ATOM 62 CA GLU A 9 23.756 23.618 11.814 1.00 9.61 C -ATOM 63 C GLU A 9 22.925 22.380 11.989 1.00 9.26 C -ATOM 64 O GLU A 9 22.866 21.723 13.040 1.00 9.10 O -ATOM 65 CB GLU A 9 22.843 24.817 12.041 1.00 11.31 C -ATOM 66 CG GLU A 9 23.572 26.162 12.054 1.00 17.00 C -ATOM 67 CD GLU A 9 22.609 27.338 12.159 1.00 19.62 C -ATOM 68 OE1 GLU A 9 21.571 26.955 12.746 1.00 21.61 O -ATOM 69 OE2 GLU A 9 22.863 28.428 11.752 1.00 22.24 O -ATOM 70 N ARG A 10 22.204 22.013 10.903 1.00 8.06 N -ATOM 71 CA ARG A 10 21.345 20.834 10.942 1.00 8.27 C -ATOM 72 C ARG A 10 22.119 19.553 11.126 1.00 7.66 C -ATOM 73 O ARG A 10 21.692 18.680 11.896 1.00 9.45 O -ATOM 74 CB ARG A 10 20.464 20.725 9.640 1.00 8.99 C -ATOM 75 CG ARG A 10 19.578 19.458 9.591 1.00 8.23 C -ATOM 76 CD ARG A 10 18.588 19.521 8.448 1.00 9.83 C -ATOM 77 NE ARG A 10 19.299 19.651 7.172 1.00 9.98 N -ATOM 78 CZ ARG A 10 19.834 18.678 6.512 1.00 12.02 C -ATOM 79 NH1 ARG A 10 19.795 17.371 6.925 1.00 13.87 N -ATOM 80 NH2 ARG A 10 20.509 18.782 5.368 1.00 13.71 N -ATOM 81 N GLN A 11 23.230 19.371 10.439 1.00 7.66 N -ATOM 82 CA GLN A 11 23.991 18.184 10.481 1.00 8.08 C -ATOM 83 C GLN A 11 24.893 18.054 11.725 1.00 7.83 C -ATOM 84 O GLN A 11 25.163 16.934 12.047 1.00 8.22 O -ATOM 85 CB GLN A 11 24.939 18.020 9.290 1.00 10.66 C -ATOM 86 CG GLN A 11 24.347 17.945 7.928 1.00 14.25 C -ATOM 87 CD GLN A 11 25.378 17.436 6.914 1.00 18.11 C -ATOM 88 OE1 GLN A 11 25.180 16.312 6.453 1.00 20.70 O -ATOM 89 NE2 GLN A 11 26.378 18.230 6.601 1.00 18.45 N -ATOM 90 N HIS A 12 25.288 19.193 12.268 1.00 8.54 N -ATOM 91 CA HIS A 12 26.256 19.124 13.360 1.00 8.97 C -ATOM 92 C HIS A 12 26.031 19.892 14.606 1.00 9.52 C -ATOM 93 O HIS A 12 26.904 19.636 15.562 1.00 11.07 O -ATOM 94 CB HIS A 12 27.605 19.678 12.734 1.00 8.21 C -ATOM 95 CG HIS A 12 28.116 18.898 11.571 1.00 8.06 C -ATOM 96 ND1 HIS A 12 28.561 17.606 11.573 1.00 7.98 N -ATOM 97 CD2 HIS A 12 28.293 19.335 10.287 1.00 7.82 C -ATOM 98 CE1 HIS A 12 28.955 17.291 10.325 1.00 8.97 C -ATOM 99 NE2 HIS A 12 28.792 18.357 9.572 1.00 8.16 N -ATOM 100 N MET A 13 25.073 20.736 14.724 1.00 7.78 N -ATOM 101 CA MET A 13 24.964 21.487 16.019 1.00 9.91 C -ATOM 102 C MET A 13 23.969 20.920 16.963 1.00 10.07 C -ATOM 103 O MET A 13 22.867 20.587 16.514 1.00 12.58 O -ATOM 104 CB MET A 13 24.641 22.952 15.704 1.00 10.05 C -ATOM 105 CG MET A 13 25.759 23.687 15.037 1.00 11.46 C -ATOM 106 SD MET A 13 27.219 23.730 16.139 1.00 13.38 S -ATOM 107 CE MET A 13 26.539 24.348 17.657 1.00 11.47 C -ATOM 108 N ASP A 14 24.291 20.791 18.260 1.00 10.18 N -ATOM 109 CA ASP A 14 23.318 20.301 19.215 1.00 10.54 C -ATOM 110 C ASP A 14 23.526 21.092 20.538 1.00 11.40 C -ATOM 111 O ASP A 14 24.013 20.489 21.476 1.00 10.83 O -ATOM 112 CB ASP A 14 23.251 18.802 19.494 1.00 11.66 C -ATOM 113 CG ASP A 14 22.053 18.458 20.382 1.00 13.58 C -ATOM 114 OD1 ASP A 14 21.215 19.376 20.650 1.00 13.37 O -ATOM 115 OD2 ASP A 14 21.918 17.325 20.842 1.00 14.11 O -ATOM 116 N SER A 15 23.128 22.322 20.508 1.00 12.43 N -ATOM 117 CA SER A 15 23.242 23.178 21.696 1.00 13.62 C -ATOM 118 C SER A 15 22.218 22.881 22.757 1.00 14.80 C -ATOM 119 O SER A 15 22.279 23.637 23.771 1.00 16.97 O -ATOM 120 CB SER A 15 22.969 24.637 21.250 1.00 14.33 C -ATOM 121 OG SER A 15 23.951 24.998 20.325 1.00 16.05 O -ATOM 122 N SER A 16 21.325 21.955 22.644 1.00 15.73 N -ATOM 123 CA SER A 16 20.290 21.676 23.639 1.00 18.06 C -ATOM 124 C SER A 16 20.654 20.629 24.677 1.00 17.06 C -ATOM 125 O SER A 16 19.870 20.315 25.606 1.00 19.54 O -ATOM 126 CB SER A 16 18.960 21.200 22.985 1.00 17.95 C -ATOM 127 OG SER A 16 19.123 19.740 22.924 1.00 22.69 O -ATOM 128 N THR A 17 21.794 20.046 24.534 1.00 16.54 N -ATOM 129 CA THR A 17 22.318 19.018 25.391 1.00 16.42 C -ATOM 130 C THR A 17 23.804 19.284 25.582 1.00 16.36 C -ATOM 131 O THR A 17 24.458 19.820 24.659 1.00 13.96 O -ATOM 132 CB THR A 17 21.969 17.633 24.690 1.00 18.76 C -ATOM 133 OG1 THR A 17 22.901 17.451 23.597 1.00 18.59 O -ATOM 134 CG2 THR A 17 20.524 17.621 24.102 1.00 18.87 C -ATOM 135 N SER A 18 24.316 18.933 26.785 1.00 15.64 N -ATOM 136 CA SER A 18 25.748 19.144 26.997 1.00 17.60 C -ATOM 137 C SER A 18 26.605 18.016 26.480 1.00 16.10 C -ATOM 138 O SER A 18 27.823 18.176 26.254 1.00 15.72 O -ATOM 139 CB SER A 18 26.063 19.463 28.487 1.00 20.48 C -ATOM 140 OG SER A 18 25.726 20.907 28.534 1.00 26.31 O -ATOM 141 N ALA A 19 25.982 16.879 26.257 1.00 16.38 N -ATOM 142 CA ALA A 19 26.679 15.672 25.778 1.00 16.03 C -ATOM 143 C ALA A 19 25.623 14.594 25.516 1.00 16.39 C -ATOM 144 O ALA A 19 24.480 14.776 25.984 1.00 16.24 O -ATOM 145 CB ALA A 19 27.630 15.232 26.880 1.00 15.19 C -ATOM 146 N ALA A 20 25.991 13.555 24.831 1.00 15.82 N -ATOM 147 CA ALA A 20 25.028 12.461 24.539 1.00 17.52 C -ATOM 148 C ALA A 20 24.625 11.847 25.873 1.00 19.69 C -ATOM 149 O ALA A 20 25.503 11.509 26.692 1.00 20.17 O -ATOM 150 CB ALA A 20 25.707 11.502 23.589 1.00 17.70 C -ATOM 151 N SER A 21 23.329 11.688 26.082 1.00 21.41 N -ATOM 152 CA SER A 21 22.837 11.119 27.349 1.00 23.29 C -ATOM 153 C SER A 21 22.597 9.634 27.382 1.00 22.19 C -ATOM 154 O SER A 21 22.378 9.076 28.489 1.00 23.65 O -ATOM 155 CB SER A 21 21.484 11.817 27.664 1.00 24.52 C -ATOM 156 OG SER A 21 20.667 11.433 26.536 1.00 28.19 O -ATOM 157 N SER A 22 22.589 8.954 26.264 1.00 20.60 N -ATOM 158 CA SER A 22 22.338 7.510 26.240 1.00 18.72 C -ATOM 159 C SER A 22 22.895 6.946 24.947 1.00 18.70 C -ATOM 160 O SER A 22 23.227 7.729 24.043 1.00 18.42 O -ATOM 161 CB SER A 22 20.858 7.203 26.308 1.00 18.83 C -ATOM 162 OG SER A 22 20.344 7.211 24.975 1.00 19.78 O -ATOM 163 N SER A 23 22.936 5.616 24.933 1.00 17.50 N -ATOM 164 CA SER A 23 23.446 4.901 23.774 1.00 16.75 C -ATOM 165 C SER A 23 22.558 5.170 22.539 1.00 15.38 C -ATOM 166 O SER A 23 23.091 4.930 21.444 1.00 15.90 O -ATOM 167 CB SER A 23 23.573 3.400 24.013 1.00 16.64 C -ATOM 168 OG SER A 23 22.318 2.839 24.320 1.00 18.68 O -ATOM 169 N ASN A 24 21.354 5.626 22.727 1.00 14.22 N -ATOM 170 CA ASN A 24 20.425 5.901 21.639 1.00 15.07 C -ATOM 171 C ASN A 24 20.523 7.272 20.991 1.00 12.99 C -ATOM 172 O ASN A 24 19.826 7.559 20.001 1.00 12.12 O -ATOM 173 CB ASN A 24 18.952 5.672 22.133 1.00 18.49 C -ATOM 174 CG ASN A 24 18.650 4.217 21.766 1.00 23.65 C -ATOM 175 OD1 ASN A 24 18.798 3.880 20.567 1.00 26.38 O -ATOM 176 ND2 ASN A 24 18.291 3.430 22.759 1.00 26.10 N -ATOM 177 N TYR A 25 21.332 8.121 21.543 1.00 12.49 N -ATOM 178 CA TYR A 25 21.481 9.498 21.010 1.00 10.96 C -ATOM 179 C TYR A 25 21.710 9.523 19.507 1.00 10.40 C -ATOM 180 O TYR A 25 20.916 10.205 18.823 1.00 10.38 O -ATOM 181 CB TYR A 25 22.534 10.266 21.803 1.00 10.86 C -ATOM 182 CG TYR A 25 22.763 11.672 21.297 1.00 11.16 C -ATOM 183 CD1 TYR A 25 23.691 11.931 20.288 1.00 11.26 C -ATOM 184 CD2 TYR A 25 22.075 12.759 21.842 1.00 11.14 C -ATOM 185 CE1 TYR A 25 23.916 13.222 19.803 1.00 10.53 C -ATOM 186 CE2 TYR A 25 22.298 14.054 21.375 1.00 10.39 C -ATOM 187 CZ TYR A 25 23.214 14.270 20.364 1.00 11.36 C -ATOM 188 OH TYR A 25 23.452 15.515 19.877 1.00 13.01 O -ATOM 189 N CYS A 26 22.688 8.862 18.974 1.00 9.64 N -ATOM 190 CA CYS A 26 23.021 8.869 17.546 1.00 10.40 C -ATOM 191 C CYS A 26 21.840 8.389 16.727 1.00 10.79 C -ATOM 192 O CYS A 26 21.483 9.076 15.730 1.00 9.58 O -ATOM 193 CB CYS A 26 24.325 8.150 17.217 1.00 9.63 C -ATOM 194 SG CYS A 26 25.745 9.095 17.771 1.00 10.50 S -ATOM 195 N ASN A 27 21.266 7.285 17.119 1.00 11.11 N -ATOM 196 CA ASN A 27 20.104 6.731 16.405 1.00 12.27 C -ATOM 197 C ASN A 27 18.994 7.768 16.307 1.00 12.91 C -ATOM 198 O ASN A 27 18.444 7.938 15.200 1.00 13.57 O -ATOM 199 CB ASN A 27 19.668 5.442 17.113 1.00 13.42 C -ATOM 200 CG ASN A 27 20.636 4.296 16.809 1.00 14.71 C -ATOM 201 OD1 ASN A 27 21.415 4.350 15.858 1.00 15.64 O -ATOM 202 ND2 ASN A 27 20.529 3.274 17.665 1.00 16.56 N -ATOM 203 N GLN A 28 18.675 8.414 17.414 1.00 12.10 N -ATOM 204 CA GLN A 28 17.627 9.412 17.445 1.00 14.23 C -ATOM 205 C GLN A 28 18.008 10.673 16.662 1.00 13.63 C -ATOM 206 O GLN A 28 17.172 11.158 15.846 1.00 14.98 O -ATOM 207 CB GLN A 28 17.231 9.850 18.852 1.00 17.93 C -ATOM 208 CG GLN A 28 16.557 8.904 19.757 1.00 26.06 C -ATOM 209 CD GLN A 28 16.898 8.870 21.219 1.00 29.48 C -ATOM 210 OE1 GLN A 28 17.692 9.564 21.871 1.00 31.55 O -ATOM 211 NE2 GLN A 28 16.230 7.877 21.872 1.00 32.95 N -ATOM 212 N MET A 29 19.180 11.206 16.863 1.00 12.19 N -ATOM 213 CA MET A 29 19.605 12.440 16.191 1.00 12.22 C -ATOM 214 C MET A 29 19.843 12.308 14.711 1.00 12.40 C -ATOM 215 O MET A 29 19.462 13.242 13.970 1.00 11.59 O -ATOM 216 CB MET A 29 20.802 13.038 16.921 1.00 13.90 C -ATOM 217 CG MET A 29 20.397 13.309 18.365 1.00 16.23 C -ATOM 218 SD MET A 29 19.356 14.781 18.386 1.00 18.11 S -ATOM 219 CE MET A 29 20.382 15.893 17.453 1.00 20.06 C -ATOM 220 N MET A 30 20.434 11.216 14.276 1.00 11.54 N -ATOM 221 CA MET A 30 20.689 11.035 12.829 1.00 11.86 C -ATOM 222 C MET A 30 19.346 11.013 12.076 1.00 12.63 C -ATOM 223 O MET A 30 19.266 11.504 10.953 1.00 12.31 O -ATOM 224 CB MET A 30 21.497 9.791 12.548 1.00 11.56 C -ATOM 225 CG MET A 30 22.892 9.811 13.130 1.00 10.11 C -ATOM 226 SD MET A 30 23.964 10.928 12.298 1.00 10.63 S -ATOM 227 CE MET A 30 24.332 10.180 10.722 1.00 9.03 C -ATOM 228 N LYS A 31 18.381 10.407 12.726 1.00 12.48 N -ATOM 229 CA LYS A 31 17.035 10.276 12.151 1.00 14.91 C -ATOM 230 C LYS A 31 16.316 11.615 12.113 1.00 14.62 C -ATOM 231 O LYS A 31 15.870 12.070 11.043 1.00 13.99 O -ATOM 232 CB LYS A 31 16.205 9.236 12.902 1.00 16.01 C -ATOM 233 CG LYS A 31 14.720 9.334 12.563 1.00 19.19 C -ATOM 234 CD LYS A 31 14.552 9.216 11.056 1.00 23.30 C -ATOM 235 CE LYS A 31 14.718 7.763 10.638 1.00 27.71 C -ATOM 236 NZ LYS A 31 13.353 7.175 10.320 1.00 29.82 N -ATOM 237 N SER A 32 16.234 12.248 13.267 1.00 14.51 N -ATOM 238 CA SER A 32 15.541 13.534 13.414 1.00 15.15 C -ATOM 239 C SER A 32 16.151 14.660 12.627 1.00 13.84 C -ATOM 240 O SER A 32 15.407 15.611 12.258 1.00 14.39 O -ATOM 241 CB SER A 32 15.332 13.878 14.881 1.00 16.59 C -ATOM 242 OG SER A 32 16.543 14.273 15.474 1.00 22.10 O -ATOM 243 N ARG A 33 17.427 14.622 12.367 1.00 12.68 N -ATOM 244 CA ARG A 33 18.099 15.676 11.597 1.00 12.20 C -ATOM 245 C ARG A 33 18.041 15.346 10.107 1.00 12.45 C -ATOM 246 O ARG A 33 18.673 16.050 9.336 1.00 12.88 O -ATOM 247 CB ARG A 33 19.519 15.985 12.080 1.00 10.66 C -ATOM 248 CG ARG A 33 19.488 16.586 13.495 1.00 8.98 C -ATOM 249 CD ARG A 33 18.804 17.903 13.581 1.00 9.23 C -ATOM 250 NE ARG A 33 18.884 18.443 14.963 1.00 11.46 N -ATOM 251 CZ ARG A 33 19.976 19.086 15.410 1.00 11.73 C -ATOM 252 NH1 ARG A 33 21.034 19.297 14.650 1.00 9.78 N -ATOM 253 NH2 ARG A 33 19.996 19.612 16.657 1.00 10.51 N -ATOM 254 N ASN A 34 17.298 14.289 9.783 1.00 12.56 N -ATOM 255 CA ASN A 34 17.150 13.908 8.373 1.00 15.35 C -ATOM 256 C ASN A 34 18.440 13.533 7.701 1.00 15.73 C -ATOM 257 O ASN A 34 18.603 13.731 6.471 1.00 16.34 O -ATOM 258 CB ASN A 34 16.502 15.146 7.671 1.00 18.36 C -ATOM 259 CG ASN A 34 15.614 14.715 6.558 1.00 23.27 C -ATOM 260 OD1 ASN A 34 14.822 13.797 6.806 1.00 26.29 O -ATOM 261 ND2 ASN A 34 15.700 15.333 5.369 1.00 26.20 N -ATOM 262 N LEU A 35 19.368 12.939 8.447 1.00 14.67 N -ATOM 263 CA LEU A 35 20.652 12.546 7.823 1.00 15.01 C -ATOM 264 C LEU A 35 20.584 11.160 7.224 1.00 15.42 C -ATOM 265 O LEU A 35 21.549 10.781 6.511 1.00 16.42 O -ATOM 266 CB LEU A 35 21.754 12.734 8.863 1.00 13.28 C -ATOM 267 CG LEU A 35 21.799 14.159 9.452 1.00 15.01 C -ATOM 268 CD1 LEU A 35 22.910 14.213 10.459 1.00 16.08 C -ATOM 269 CD2 LEU A 35 22.008 15.134 8.308 1.00 14.53 C -ATOM 270 N THR A 36 19.519 10.466 7.514 1.00 14.60 N -ATOM 271 CA THR A 36 19.351 9.082 7.002 1.00 16.85 C -ATOM 272 C THR A 36 18.229 9.008 5.978 1.00 17.09 C -ATOM 273 O THR A 36 17.702 7.897 5.789 1.00 17.82 O -ATOM 274 CB THR A 36 19.121 8.068 8.183 1.00 16.95 C -ATOM 275 OG1 THR A 36 17.796 8.384 8.683 1.00 17.71 O -ATOM 276 CG2 THR A 36 20.169 8.112 9.303 1.00 17.49 C -ATOM 277 N LYS A 37 17.925 10.155 5.375 1.00 19.12 N -ATOM 278 CA LYS A 37 16.842 10.178 4.384 1.00 21.15 C -ATOM 279 C LYS A 37 17.105 9.362 3.139 1.00 18.67 C -ATOM 280 O LYS A 37 16.219 8.506 2.902 1.00 20.03 O -ATOM 281 CB LYS A 37 16.342 11.582 4.029 1.00 23.93 C -ATOM 282 CG LYS A 37 14.945 11.703 4.763 1.00 30.20 C -ATOM 283 CD LYS A 37 15.188 11.126 6.196 1.00 32.83 C -ATOM 284 CE LYS A 37 13.879 10.622 6.781 1.00 35.24 C -ATOM 285 NZ LYS A 37 13.887 10.746 8.282 1.00 36.39 N -ATOM 286 N ASP A 38 18.156 9.550 2.414 1.00 17.58 N -ATOM 287 CA ASP A 38 18.423 8.785 1.192 1.00 16.97 C -ATOM 288 C ASP A 38 19.248 7.526 1.366 1.00 16.51 C -ATOM 289 O ASP A 38 19.179 6.576 0.565 1.00 15.81 O -ATOM 290 CB ASP A 38 19.124 9.708 0.160 1.00 18.51 C -ATOM 291 CG ASP A 38 18.245 10.836 -0.228 1.00 21.99 C -ATOM 292 OD1 ASP A 38 17.037 10.585 -0.484 1.00 24.58 O -ATOM 293 OD2 ASP A 38 18.661 11.983 -0.256 1.00 25.25 O -ATOM 294 N ARG A 39 20.045 7.525 2.409 1.00 15.39 N -ATOM 295 CA ARG A 39 20.953 6.447 2.767 1.00 14.99 C -ATOM 296 C ARG A 39 21.519 6.745 4.168 1.00 13.73 C -ATOM 297 O ARG A 39 21.369 7.874 4.662 1.00 13.43 O -ATOM 298 CB ARG A 39 22.130 6.446 1.768 1.00 16.58 C -ATOM 299 CG ARG A 39 22.803 7.815 1.680 1.00 21.91 C -ATOM 300 CD ARG A 39 23.943 7.912 0.762 1.00 24.32 C -ATOM 301 NE ARG A 39 24.754 9.082 0.883 1.00 28.23 N -ATOM 302 CZ ARG A 39 25.984 9.268 1.334 1.00 29.57 C -ATOM 303 NH1 ARG A 39 26.746 8.294 1.825 1.00 29.44 N -ATOM 304 NH2 ARG A 39 26.523 10.520 1.238 1.00 30.01 N -ATOM 305 N CYS A 40 22.151 5.751 4.749 1.00 13.80 N -ATOM 306 CA CYS A 40 22.745 5.932 6.093 1.00 13.85 C -ATOM 307 C CYS A 40 24.044 6.705 5.948 1.00 14.61 C -ATOM 308 O CYS A 40 24.942 6.161 5.275 1.00 15.18 O -ATOM 309 CB CYS A 40 23.031 4.562 6.714 1.00 14.37 C -ATOM 310 SG CYS A 40 21.586 3.471 6.820 1.00 13.74 S -ATOM 311 N LYS A 41 24.098 7.887 6.537 1.00 16.01 N -ATOM 312 CA LYS A 41 25.397 8.665 6.472 1.00 17.06 C -ATOM 313 C LYS A 41 26.277 7.780 7.370 1.00 16.40 C -ATOM 314 O LYS A 41 25.782 7.483 8.486 1.00 17.50 O -ATOM 315 CB LYS A 41 25.220 10.059 6.984 1.00 17.67 C -ATOM 316 CG LYS A 41 26.479 10.891 7.025 1.00 19.94 C -ATOM 317 CD LYS A 41 26.261 12.371 7.214 1.00 21.16 C -ATOM 318 CE LYS A 41 27.622 13.081 7.416 1.00 21.71 C -ATOM 319 NZ LYS A 41 27.404 14.528 7.716 1.00 22.33 N -ATOM 320 N PRO A 42 27.436 7.342 6.940 1.00 14.86 N -ATOM 321 CA PRO A 42 28.279 6.464 7.692 1.00 14.16 C -ATOM 322 C PRO A 42 28.863 6.987 8.978 1.00 14.56 C -ATOM 323 O PRO A 42 29.005 6.183 9.936 1.00 15.64 O -ATOM 324 CB PRO A 42 29.401 6.067 6.727 1.00 15.21 C -ATOM 325 CG PRO A 42 29.388 7.064 5.653 1.00 15.12 C -ATOM 326 CD PRO A 42 27.992 7.665 5.608 1.00 15.37 C -ATOM 327 N VAL A 43 29.201 8.222 9.034 1.00 13.66 N -ATOM 328 CA VAL A 43 29.796 8.908 10.178 1.00 13.73 C -ATOM 329 C VAL A 43 29.282 10.337 10.278 1.00 12.89 C -ATOM 330 O VAL A 43 29.106 10.982 9.217 1.00 14.30 O -ATOM 331 CB VAL A 43 31.346 8.967 9.965 1.00 13.81 C -ATOM 332 CG1 VAL A 43 32.032 9.987 10.851 1.00 17.25 C -ATOM 333 CG2 VAL A 43 31.963 7.609 10.105 1.00 15.58 C -ATOM 334 N ASN A 44 29.079 10.817 11.471 1.00 11.39 N -ATOM 335 CA ASN A 44 28.621 12.179 11.694 1.00 10.88 C -ATOM 336 C ASN A 44 28.991 12.626 13.114 1.00 10.85 C -ATOM 337 O ASN A 44 28.956 11.752 13.971 1.00 12.93 O -ATOM 338 CB ASN A 44 27.114 12.325 11.444 1.00 10.08 C -ATOM 339 CG ASN A 44 26.784 13.825 11.417 1.00 12.34 C -ATOM 340 OD1 ASN A 44 27.358 14.517 10.541 1.00 14.02 O -ATOM 341 ND2 ASN A 44 25.939 14.274 12.315 1.00 11.67 N -ATOM 342 N THR A 45 29.319 13.875 13.269 1.00 9.41 N -ATOM 343 CA THR A 45 29.670 14.430 14.562 1.00 10.07 C -ATOM 344 C THR A 45 28.729 15.612 14.924 1.00 9.97 C -ATOM 345 O THR A 45 28.502 16.518 14.103 1.00 9.81 O -ATOM 346 CB THR A 45 31.141 15.031 14.619 1.00 10.76 C -ATOM 347 OG1 THR A 45 32.018 14.093 13.998 1.00 11.63 O -ATOM 348 CG2 THR A 45 31.548 15.369 16.074 1.00 11.48 C -ATOM 349 N PHE A 46 28.265 15.583 16.147 1.00 8.98 N -ATOM 350 CA PHE A 46 27.417 16.640 16.700 1.00 8.92 C -ATOM 351 C PHE A 46 28.274 17.475 17.693 1.00 9.59 C -ATOM 352 O PHE A 46 29.077 16.856 18.400 1.00 10.21 O -ATOM 353 CB PHE A 46 26.161 16.133 17.378 1.00 8.48 C -ATOM 354 CG PHE A 46 25.194 15.566 16.392 1.00 10.50 C -ATOM 355 CD1 PHE A 46 24.313 16.429 15.728 1.00 12.81 C -ATOM 356 CD2 PHE A 46 25.183 14.191 16.129 1.00 12.00 C -ATOM 357 CE1 PHE A 46 23.404 15.934 14.798 1.00 11.88 C -ATOM 358 CE2 PHE A 46 24.268 13.677 15.191 1.00 13.94 C -ATOM 359 CZ PHE A 46 23.393 14.569 14.539 1.00 13.44 C -ATOM 360 N VAL A 47 28.082 18.754 17.689 1.00 9.28 N -ATOM 361 CA VAL A 47 28.852 19.645 18.627 1.00 9.77 C -ATOM 362 C VAL A 47 27.851 20.193 19.644 1.00 10.39 C -ATOM 363 O VAL A 47 26.837 20.794 19.274 1.00 11.02 O -ATOM 364 CB VAL A 47 29.627 20.674 17.826 1.00 10.32 C -ATOM 365 CG1 VAL A 47 30.505 21.591 18.705 1.00 11.14 C -ATOM 366 CG2 VAL A 47 30.508 20.059 16.741 1.00 9.86 C -ATOM 367 N HIS A 48 28.130 20.014 20.921 1.00 10.23 N -ATOM 368 CA HIS A 48 27.290 20.450 22.023 1.00 10.93 C -ATOM 369 C HIS A 48 27.765 21.746 22.667 1.00 11.95 C -ATOM 370 O HIS A 48 28.063 21.766 23.872 1.00 13.46 O -ATOM 371 CB HIS A 48 27.204 19.403 23.164 1.00 10.21 C -ATOM 372 CG HIS A 48 26.749 18.079 22.636 1.00 10.30 C -ATOM 373 ND1 HIS A 48 25.471 17.746 22.438 1.00 12.83 N -ATOM 374 CD2 HIS A 48 27.498 16.985 22.317 1.00 12.14 C -ATOM 375 CE1 HIS A 48 25.421 16.470 21.986 1.00 12.24 C -ATOM 376 NE2 HIS A 48 26.633 16.005 21.923 1.00 11.52 N -ATOM 377 N GLU A 49 27.825 22.766 21.880 1.00 12.73 N -ATOM 378 CA GLU A 49 28.259 24.103 22.209 1.00 12.90 C -ATOM 379 C GLU A 49 27.357 25.117 21.562 1.00 12.49 C -ATOM 380 O GLU A 49 26.602 24.783 20.610 1.00 12.80 O -ATOM 381 CB GLU A 49 29.690 24.336 21.639 1.00 14.55 C -ATOM 382 CG GLU A 49 30.790 23.345 22.108 1.00 14.35 C -ATOM 383 CD GLU A 49 31.195 23.380 23.552 1.00 14.46 C -ATOM 384 OE1 GLU A 49 30.891 24.456 24.098 1.00 15.37 O -ATOM 385 OE2 GLU A 49 31.722 22.476 24.176 1.00 12.97 O -ATOM 386 N SER A 50 27.446 26.351 22.032 1.00 13.62 N -ATOM 387 CA SER A 50 26.586 27.417 21.406 1.00 13.65 C -ATOM 388 C SER A 50 27.081 27.630 19.971 1.00 12.92 C -ATOM 389 O SER A 50 28.256 27.427 19.651 1.00 12.09 O -ATOM 390 CB SER A 50 26.602 28.722 22.165 1.00 14.07 C -ATOM 391 OG SER A 50 27.923 29.201 22.008 1.00 16.11 O -ATOM 392 N LEU A 51 26.132 28.045 19.144 1.00 12.54 N -ATOM 393 CA LEU A 51 26.452 28.299 17.730 1.00 12.73 C -ATOM 394 C LEU A 51 27.484 29.387 17.624 1.00 12.70 C -ATOM 395 O LEU A 51 28.395 29.258 16.786 1.00 13.78 O -ATOM 396 CB LEU A 51 25.148 28.586 16.983 1.00 15.47 C -ATOM 397 CG LEU A 51 25.366 28.832 15.476 1.00 16.75 C -ATOM 398 CD1 LEU A 51 25.949 27.574 14.852 1.00 16.23 C -ATOM 399 CD2 LEU A 51 24.025 29.225 14.873 1.00 18.62 C -ATOM 400 N ALA A 52 27.372 30.461 18.431 1.00 12.20 N -ATOM 401 CA ALA A 52 28.350 31.553 18.412 1.00 10.67 C -ATOM 402 C ALA A 52 29.763 31.024 18.640 1.00 10.67 C -ATOM 403 O ALA A 52 30.695 31.418 17.894 1.00 11.47 O -ATOM 404 CB ALA A 52 27.938 32.577 19.459 1.00 11.27 C -ATOM 405 N ASP A 53 29.962 30.149 19.615 1.00 9.05 N -ATOM 406 CA ASP A 53 31.265 29.558 19.906 1.00 10.40 C -ATOM 407 C ASP A 53 31.814 28.784 18.699 1.00 10.45 C -ATOM 408 O ASP A 53 33.036 28.840 18.456 1.00 12.19 O -ATOM 409 CB ASP A 53 31.258 28.622 21.134 1.00 12.75 C -ATOM 410 CG ASP A 53 31.270 29.433 22.401 1.00 14.71 C -ATOM 411 OD1 ASP A 53 31.437 30.644 22.336 1.00 17.97 O -ATOM 412 OD2 ASP A 53 31.117 28.861 23.466 1.00 18.74 O -ATOM 413 N VAL A 54 30.934 28.095 18.002 1.00 10.00 N -ATOM 414 CA VAL A 54 31.386 27.322 16.819 1.00 9.01 C -ATOM 415 C VAL A 54 31.635 28.270 15.664 1.00 8.87 C -ATOM 416 O VAL A 54 32.611 28.018 14.961 1.00 9.10 O -ATOM 417 CB VAL A 54 30.481 26.147 16.524 1.00 9.69 C -ATOM 418 CG1 VAL A 54 30.944 25.398 15.272 1.00 12.08 C -ATOM 419 CG2 VAL A 54 30.436 25.219 17.736 1.00 9.93 C -ATOM 420 N GLN A 55 30.790 29.270 15.513 1.00 9.38 N -ATOM 421 CA GLN A 55 31.020 30.254 14.431 1.00 10.81 C -ATOM 422 C GLN A 55 32.355 30.945 14.671 1.00 12.00 C -ATOM 423 O GLN A 55 33.041 31.249 13.699 1.00 13.80 O -ATOM 424 CB GLN A 55 29.937 31.290 14.302 1.00 10.16 C -ATOM 425 CG GLN A 55 28.632 30.676 13.857 1.00 13.88 C -ATOM 426 CD GLN A 55 27.421 31.558 13.972 1.00 12.78 C -ATOM 427 OE1 GLN A 55 27.337 32.405 14.850 1.00 17.62 O -ATOM 428 NE2 GLN A 55 26.480 31.380 13.078 1.00 13.80 N -ATOM 429 N ALA A 56 32.714 31.206 15.942 1.00 12.49 N -ATOM 430 CA ALA A 56 34.007 31.897 16.194 1.00 12.44 C -ATOM 431 C ALA A 56 35.226 31.121 15.730 1.00 11.61 C -ATOM 432 O ALA A 56 36.323 31.728 15.629 1.00 11.19 O -ATOM 433 CB ALA A 56 34.136 32.172 17.700 1.00 11.87 C -ATOM 434 N VAL A 57 35.060 29.826 15.500 1.00 10.70 N -ATOM 435 CA VAL A 57 36.209 29.007 15.057 1.00 10.44 C -ATOM 436 C VAL A 57 36.727 29.568 13.747 1.00 10.22 C -ATOM 437 O VAL A 57 37.946 29.463 13.524 1.00 10.92 O -ATOM 438 CB VAL A 57 35.909 27.494 15.113 1.00 8.97 C -ATOM 439 CG1 VAL A 57 37.097 26.681 14.619 1.00 9.97 C -ATOM 440 CG2 VAL A 57 35.515 26.996 16.493 1.00 8.39 C -ATOM 441 N CYS A 58 35.891 30.175 12.934 1.00 11.02 N -ATOM 442 CA CYS A 58 36.322 30.736 11.648 1.00 13.43 C -ATOM 443 C CYS A 58 37.355 31.837 11.753 1.00 14.67 C -ATOM 444 O CYS A 58 37.884 32.187 10.672 1.00 16.20 O -ATOM 445 CB CYS A 58 35.182 31.173 10.713 1.00 12.63 C -ATOM 446 SG CYS A 58 34.150 29.689 10.325 1.00 13.33 S -ATOM 447 N SER A 59 37.602 32.319 12.931 1.00 16.12 N -ATOM 448 CA SER A 59 38.626 33.368 13.173 1.00 17.39 C -ATOM 449 C SER A 59 39.725 32.834 14.089 1.00 16.98 C -ATOM 450 O SER A 59 40.527 33.626 14.629 1.00 18.18 O -ATOM 451 CB SER A 59 37.977 34.665 13.655 1.00 19.61 C -ATOM 452 OG SER A 59 37.356 34.482 14.926 1.00 22.90 O -ATOM 453 N GLN A 60 39.817 31.532 14.283 1.00 15.22 N -ATOM 454 CA GLN A 60 40.855 30.951 15.163 1.00 14.03 C -ATOM 455 C GLN A 60 42.029 30.477 14.348 1.00 14.91 C -ATOM 456 O GLN A 60 42.478 31.197 13.407 1.00 16.58 O -ATOM 457 CB GLN A 60 40.241 29.949 16.135 1.00 14.97 C -ATOM 458 CG GLN A 60 39.355 30.756 17.131 1.00 15.72 C -ATOM 459 CD GLN A 60 38.544 29.893 18.038 1.00 15.03 C -ATOM 460 OE1 GLN A 60 38.738 28.695 18.203 1.00 16.13 O -ATOM 461 NE2 GLN A 60 37.541 30.502 18.672 1.00 16.57 N -ATOM 462 N LYS A 61 42.566 29.324 14.599 1.00 14.75 N -ATOM 463 CA LYS A 61 43.731 28.780 13.933 1.00 16.02 C -ATOM 464 C LYS A 61 43.525 28.236 12.545 1.00 15.70 C -ATOM 465 O LYS A 61 42.879 27.178 12.431 1.00 15.42 O -ATOM 466 CB LYS A 61 44.372 27.691 14.833 1.00 17.44 C -ATOM 467 CG LYS A 61 45.839 27.531 14.406 1.00 22.01 C -ATOM 468 CD LYS A 61 46.591 26.751 15.452 1.00 27.74 C -ATOM 469 CE LYS A 61 46.504 27.384 16.849 1.00 30.26 C -ATOM 470 NZ LYS A 61 47.194 26.430 17.807 1.00 32.94 N -ATOM 471 N ASN A 62 44.079 28.904 11.565 1.00 15.71 N -ATOM 472 CA ASN A 62 43.986 28.512 10.149 1.00 16.15 C -ATOM 473 C ASN A 62 44.911 27.316 9.914 1.00 16.33 C -ATOM 474 O ASN A 62 46.079 27.357 10.284 1.00 16.73 O -ATOM 475 CB ASN A 62 44.275 29.666 9.202 1.00 17.88 C -ATOM 476 CG ASN A 62 44.109 29.319 7.741 1.00 20.74 C -ATOM 477 OD1 ASN A 62 44.889 29.812 6.908 1.00 21.80 O -ATOM 478 ND2 ASN A 62 43.125 28.504 7.352 1.00 19.72 N -ATOM 479 N VAL A 63 44.338 26.289 9.311 1.00 14.58 N -ATOM 480 CA VAL A 63 45.028 25.046 9.024 1.00 14.05 C -ATOM 481 C VAL A 63 44.500 24.457 7.702 1.00 13.59 C -ATOM 482 O VAL A 63 43.473 24.884 7.177 1.00 12.69 O -ATOM 483 CB VAL A 63 44.897 24.058 10.212 1.00 14.39 C -ATOM 484 CG1 VAL A 63 45.304 24.702 11.544 1.00 15.28 C -ATOM 485 CG2 VAL A 63 43.525 23.422 10.344 1.00 14.39 C -ATOM 486 N ALA A 64 45.275 23.501 7.256 1.00 12.80 N -ATOM 487 CA ALA A 64 44.907 22.789 5.996 1.00 13.37 C -ATOM 488 C ALA A 64 43.823 21.777 6.353 1.00 12.23 C -ATOM 489 O ALA A 64 43.825 21.132 7.434 1.00 12.52 O -ATOM 490 CB ALA A 64 46.124 22.157 5.363 1.00 12.58 C -ATOM 491 N CYS A 65 42.887 21.630 5.458 1.00 11.69 N -ATOM 492 CA CYS A 65 41.792 20.655 5.588 1.00 11.36 C -ATOM 493 C CYS A 65 42.461 19.303 5.198 1.00 11.52 C -ATOM 494 O CYS A 65 43.520 19.333 4.595 1.00 11.20 O -ATOM 495 CB CYS A 65 40.653 20.912 4.646 1.00 12.18 C -ATOM 496 SG CYS A 65 39.926 22.542 4.832 1.00 12.99 S -ATOM 497 N LYS A 66 41.787 18.269 5.579 1.00 12.87 N -ATOM 498 CA LYS A 66 42.341 16.907 5.269 1.00 16.24 C -ATOM 499 C LYS A 66 42.572 16.778 3.783 1.00 17.08 C -ATOM 500 O LYS A 66 43.572 16.106 3.377 1.00 17.52 O -ATOM 501 CB LYS A 66 41.526 15.892 5.986 1.00 17.83 C -ATOM 502 CG LYS A 66 40.948 14.669 5.376 1.00 24.05 C -ATOM 503 CD LYS A 66 39.430 14.777 5.152 1.00 26.24 C -ATOM 504 CE LYS A 66 38.688 15.213 6.400 1.00 27.99 C -ATOM 505 NZ LYS A 66 37.268 15.629 6.072 1.00 28.52 N -ATOM 506 N ASN A 67 41.761 17.394 2.935 1.00 16.51 N -ATOM 507 CA ASN A 67 41.929 17.302 1.478 1.00 16.94 C -ATOM 508 C ASN A 67 42.876 18.350 0.905 1.00 16.73 C -ATOM 509 O ASN A 67 42.989 18.445 -0.347 1.00 16.57 O -ATOM 510 CB ASN A 67 40.534 17.337 0.821 1.00 18.49 C -ATOM 511 CG ASN A 67 40.042 18.781 0.784 1.00 22.76 C -ATOM 512 OD1 ASN A 67 40.521 19.706 1.469 1.00 22.64 O -ATOM 513 ND2 ASN A 67 39.025 19.005 -0.107 1.00 23.63 N -ATOM 514 N GLY A 68 43.545 19.129 1.736 1.00 14.12 N -ATOM 515 CA GLY A 68 44.506 20.122 1.247 1.00 13.58 C -ATOM 516 C GLY A 68 44.013 21.517 1.069 1.00 14.49 C -ATOM 517 O GLY A 68 44.805 22.466 0.825 1.00 14.99 O -ATOM 518 N GLN A 69 42.697 21.712 1.164 1.00 15.65 N -ATOM 519 CA GLN A 69 42.104 23.057 1.036 1.00 16.48 C -ATOM 520 C GLN A 69 42.642 23.834 2.251 1.00 16.36 C -ATOM 521 O GLN A 69 42.874 23.277 3.333 1.00 16.01 O -ATOM 522 CB GLN A 69 40.601 23.157 1.043 1.00 18.06 C -ATOM 523 CG GLN A 69 39.896 22.418 -0.054 1.00 21.08 C -ATOM 524 CD GLN A 69 38.410 22.281 0.143 1.00 24.64 C -ATOM 525 OE1 GLN A 69 37.831 21.297 -0.327 1.00 27.25 O -ATOM 526 NE2 GLN A 69 37.777 23.218 0.863 1.00 24.69 N -ATOM 527 N THR A 70 42.756 25.095 2.032 1.00 14.86 N -ATOM 528 CA THR A 70 43.279 26.066 2.980 1.00 15.47 C -ATOM 529 C THR A 70 42.356 26.942 3.707 1.00 14.21 C -ATOM 530 O THR A 70 42.768 27.905 4.389 1.00 15.65 O -ATOM 531 CB THR A 70 44.354 26.729 1.926 1.00 15.01 C -ATOM 532 OG1 THR A 70 45.524 25.976 2.376 1.00 20.02 O -ATOM 533 CG2 THR A 70 44.331 28.139 1.838 1.00 16.48 C -ATOM 534 N ASN A 71 41.055 26.674 3.685 1.00 14.29 N -ATOM 535 CA ASN A 71 40.038 27.457 4.408 1.00 14.10 C -ATOM 536 C ASN A 71 39.498 26.743 5.651 1.00 14.48 C -ATOM 537 O ASN A 71 38.351 26.989 6.050 1.00 13.51 O -ATOM 538 CB ASN A 71 38.934 27.862 3.433 1.00 15.72 C -ATOM 539 CG ASN A 71 38.183 26.687 2.879 1.00 15.92 C -ATOM 540 OD1 ASN A 71 38.764 25.618 2.583 1.00 17.05 O -ATOM 541 ND2 ASN A 71 36.872 26.895 2.783 1.00 16.38 N -ATOM 542 N CYS A 72 40.300 25.879 6.269 1.00 14.12 N -ATOM 543 CA CYS A 72 39.949 25.162 7.495 1.00 12.46 C -ATOM 544 C CYS A 72 40.519 25.972 8.694 1.00 12.74 C -ATOM 545 O CYS A 72 41.483 26.754 8.622 1.00 12.19 O -ATOM 546 CB CYS A 72 40.388 23.732 7.515 1.00 12.70 C -ATOM 547 SG CYS A 72 39.219 22.550 6.710 1.00 14.86 S -ATOM 548 N TYR A 73 39.865 25.781 9.816 1.00 12.13 N -ATOM 549 CA TYR A 73 40.196 26.436 11.089 1.00 11.73 C -ATOM 550 C TYR A 73 39.972 25.431 12.217 1.00 12.17 C -ATOM 551 O TYR A 73 38.988 24.686 12.222 1.00 11.46 O -ATOM 552 CB TYR A 73 39.338 27.706 11.284 1.00 10.93 C -ATOM 553 CG TYR A 73 39.662 28.706 10.205 1.00 12.68 C -ATOM 554 CD1 TYR A 73 39.005 28.658 8.978 1.00 14.29 C -ATOM 555 CD2 TYR A 73 40.620 29.695 10.386 1.00 14.91 C -ATOM 556 CE1 TYR A 73 39.278 29.554 7.967 1.00 15.79 C -ATOM 557 CE2 TYR A 73 40.915 30.616 9.373 1.00 16.69 C -ATOM 558 CZ TYR A 73 40.242 30.523 8.161 1.00 16.58 C -ATOM 559 OH TYR A 73 40.497 31.404 7.137 1.00 18.97 O -ATOM 560 N GLN A 74 40.912 25.460 13.132 1.00 12.18 N -ATOM 561 CA GLN A 74 40.941 24.587 14.316 1.00 12.54 C -ATOM 562 C GLN A 74 40.619 25.390 15.568 1.00 11.75 C -ATOM 563 O GLN A 74 41.196 26.492 15.748 1.00 12.81 O -ATOM 564 CB GLN A 74 42.291 23.908 14.428 1.00 12.41 C -ATOM 565 CG GLN A 74 42.323 22.973 15.623 1.00 17.38 C -ATOM 566 CD GLN A 74 43.725 22.406 15.765 1.00 21.77 C -ATOM 567 OE1 GLN A 74 44.277 21.911 14.779 1.00 24.30 O -ATOM 568 NE2 GLN A 74 44.235 22.470 16.977 1.00 25.24 N -ATOM 569 N SER A 75 39.725 24.877 16.371 1.00 12.00 N -ATOM 570 CA SER A 75 39.314 25.596 17.589 1.00 13.08 C -ATOM 571 C SER A 75 40.536 25.676 18.529 1.00 14.86 C -ATOM 572 O SER A 75 41.331 24.719 18.561 1.00 14.99 O -ATOM 573 CB SER A 75 38.149 24.951 18.294 1.00 11.18 C -ATOM 574 OG SER A 75 38.454 23.630 18.658 1.00 11.53 O -ATOM 575 N TYR A 76 40.577 26.800 19.223 1.00 16.94 N -ATOM 576 CA TYR A 76 41.675 27.016 20.214 1.00 18.98 C -ATOM 577 C TYR A 76 41.382 26.148 21.435 1.00 20.09 C -ATOM 578 O TYR A 76 42.310 25.640 22.100 1.00 22.27 O -ATOM 579 CB TYR A 76 41.766 28.492 20.561 1.00 18.32 C -ATOM 580 CG TYR A 76 42.473 29.361 19.554 1.00 18.43 C -ATOM 581 CD1 TYR A 76 43.606 28.900 18.882 1.00 19.30 C -ATOM 582 CD2 TYR A 76 42.037 30.662 19.305 1.00 19.53 C -ATOM 583 CE1 TYR A 76 44.262 29.724 17.953 1.00 20.16 C -ATOM 584 CE2 TYR A 76 42.684 31.486 18.397 1.00 19.19 C -ATOM 585 CZ TYR A 76 43.790 30.999 17.724 1.00 19.48 C -ATOM 586 OH TYR A 76 44.405 31.847 16.838 1.00 22.37 O -ATOM 587 N SER A 77 40.120 25.972 21.714 1.00 19.87 N -ATOM 588 CA SER A 77 39.588 25.189 22.828 1.00 20.57 C -ATOM 589 C SER A 77 38.972 23.866 22.389 1.00 19.12 C -ATOM 590 O SER A 77 38.635 23.660 21.214 1.00 17.17 O -ATOM 591 CB SER A 77 38.555 26.102 23.520 1.00 23.57 C -ATOM 592 OG SER A 77 37.986 25.436 24.667 1.00 31.38 O -ATOM 593 N THR A 78 38.873 22.938 23.350 1.00 16.99 N -ATOM 594 CA THR A 78 38.284 21.629 23.093 1.00 15.78 C -ATOM 595 C THR A 78 36.761 21.891 23.324 1.00 14.59 C -ATOM 596 O THR A 78 36.383 22.808 24.050 1.00 12.61 O -ATOM 597 CB THR A 78 38.785 20.399 23.877 1.00 16.51 C -ATOM 598 OG1 THR A 78 38.486 20.630 25.296 1.00 17.91 O -ATOM 599 CG2 THR A 78 40.245 20.029 23.709 1.00 17.13 C -ATOM 600 N MET A 79 36.000 21.050 22.633 1.00 13.61 N -ATOM 601 CA MET A 79 34.534 21.129 22.684 1.00 12.15 C -ATOM 602 C MET A 79 33.874 19.795 22.987 1.00 11.64 C -ATOM 603 O MET A 79 34.445 18.769 22.729 1.00 11.92 O -ATOM 604 CB MET A 79 34.089 21.675 21.305 1.00 11.92 C -ATOM 605 CG MET A 79 34.529 23.116 21.207 1.00 13.64 C -ATOM 606 SD MET A 79 33.749 23.810 19.674 1.00 16.94 S -ATOM 607 CE MET A 79 34.164 25.537 20.037 1.00 18.70 C -ATOM 608 N SER A 80 32.687 19.806 23.533 1.00 10.72 N -ATOM 609 CA SER A 80 31.934 18.630 23.856 1.00 10.84 C -ATOM 610 C SER A 80 31.333 18.159 22.481 1.00 11.45 C -ATOM 611 O SER A 80 30.658 18.948 21.848 1.00 11.53 O -ATOM 612 CB SER A 80 30.866 18.911 24.863 1.00 11.63 C -ATOM 613 OG SER A 80 30.043 17.768 25.001 1.00 13.94 O -ATOM 614 N ILE A 81 31.685 16.975 22.086 1.00 11.05 N -ATOM 615 CA ILE A 81 31.204 16.416 20.822 1.00 11.25 C -ATOM 616 C ILE A 81 30.771 14.964 21.028 1.00 12.28 C -ATOM 617 O ILE A 81 31.160 14.240 21.948 1.00 11.35 O -ATOM 618 CB ILE A 81 32.288 16.475 19.702 1.00 11.75 C -ATOM 619 CG1 ILE A 81 33.396 15.478 20.108 1.00 12.61 C -ATOM 620 CG2 ILE A 81 32.836 17.894 19.440 1.00 10.19 C -ATOM 621 CD1 ILE A 81 34.329 15.090 18.947 1.00 16.88 C -ATOM 622 N THR A 82 29.920 14.571 20.045 1.00 11.54 N -ATOM 623 CA THR A 82 29.396 13.229 19.969 1.00 10.84 C -ATOM 624 C THR A 82 29.744 12.642 18.585 1.00 12.26 C -ATOM 625 O THR A 82 29.388 13.300 17.577 1.00 13.09 O -ATOM 626 CB THR A 82 27.886 13.001 20.259 1.00 10.30 C -ATOM 627 OG1 THR A 82 27.614 13.471 21.616 1.00 12.19 O -ATOM 628 CG2 THR A 82 27.475 11.537 20.123 1.00 9.75 C -ATOM 629 N ASP A 83 30.387 11.515 18.579 1.00 11.69 N -ATOM 630 CA ASP A 83 30.745 10.833 17.326 1.00 14.07 C -ATOM 631 C ASP A 83 29.686 9.737 17.085 1.00 13.14 C -ATOM 632 O ASP A 83 29.414 8.993 18.005 1.00 11.48 O -ATOM 633 CB ASP A 83 32.117 10.228 17.322 1.00 19.74 C -ATOM 634 CG ASP A 83 33.039 10.874 16.300 1.00 27.54 C -ATOM 635 OD1 ASP A 83 33.364 12.099 16.362 1.00 31.12 O -ATOM 636 OD2 ASP A 83 33.400 10.035 15.447 1.00 28.88 O -ATOM 637 N CYS A 84 29.177 9.731 15.862 1.00 11.79 N -ATOM 638 CA CYS A 84 28.167 8.800 15.417 1.00 12.20 C -ATOM 639 C CYS A 84 28.776 7.977 14.273 1.00 13.65 C -ATOM 640 O CYS A 84 29.156 8.579 13.289 1.00 14.87 O -ATOM 641 CB CYS A 84 26.917 9.525 14.998 1.00 11.64 C -ATOM 642 SG CYS A 84 26.069 10.468 16.274 1.00 10.96 S -ATOM 643 N ARG A 85 28.813 6.673 14.471 1.00 13.30 N -ATOM 644 CA ARG A 85 29.403 5.792 13.423 1.00 14.87 C -ATOM 645 C ARG A 85 28.487 4.600 13.277 1.00 15.23 C -ATOM 646 O ARG A 85 27.919 4.013 14.209 1.00 14.35 O -ATOM 647 CB ARG A 85 30.835 5.513 13.763 1.00 19.21 C -ATOM 648 CG ARG A 85 31.763 4.603 13.025 1.00 23.17 C -ATOM 649 CD ARG A 85 33.224 4.914 13.438 1.00 26.06 C -ATOM 650 NE ARG A 85 33.235 6.263 13.935 1.00 28.42 N -ATOM 651 CZ ARG A 85 33.921 7.306 13.539 1.00 30.63 C -ATOM 652 NH1 ARG A 85 34.840 7.361 12.555 1.00 32.09 N -ATOM 653 NH2 ARG A 85 33.622 8.475 14.129 1.00 32.38 N -ATOM 654 N GLU A 86 28.281 4.276 11.987 1.00 14.42 N -ATOM 655 CA GLU A 86 27.415 3.171 11.616 1.00 15.41 C -ATOM 656 C GLU A 86 27.904 1.845 12.197 1.00 16.55 C -ATOM 657 O GLU A 86 29.097 1.555 12.198 1.00 16.61 O -ATOM 658 CB GLU A 86 27.378 3.064 10.090 1.00 16.45 C -ATOM 659 CG GLU A 86 26.001 3.018 9.502 1.00 18.51 C -ATOM 660 CD GLU A 86 25.904 2.743 8.019 1.00 17.22 C -ATOM 661 OE1 GLU A 86 26.932 3.136 7.429 1.00 18.17 O -ATOM 662 OE2 GLU A 86 24.910 2.219 7.594 1.00 16.73 O -ATOM 663 N THR A 87 26.955 1.079 12.663 1.00 16.53 N -ATOM 664 CA THR A 87 27.092 -0.235 13.288 1.00 18.14 C -ATOM 665 C THR A 87 27.011 -1.334 12.251 1.00 16.93 C -ATOM 666 O THR A 87 26.481 -1.085 11.146 1.00 17.48 O -ATOM 667 CB THR A 87 25.907 -0.368 14.370 1.00 18.56 C -ATOM 668 OG1 THR A 87 26.435 -0.985 15.556 1.00 24.04 O -ATOM 669 CG2 THR A 87 24.710 -1.057 13.772 1.00 18.13 C -ATOM 670 N GLY A 88 27.533 -2.501 12.586 1.00 15.85 N -ATOM 671 CA GLY A 88 27.483 -3.642 11.644 1.00 15.37 C -ATOM 672 C GLY A 88 26.069 -4.060 11.345 1.00 15.83 C -ATOM 673 O GLY A 88 25.820 -4.712 10.302 1.00 17.54 O -ATOM 674 N SER A 89 25.107 -3.718 12.191 1.00 14.92 N -ATOM 675 CA SER A 89 23.705 -4.056 12.022 1.00 15.20 C -ATOM 676 C SER A 89 22.896 -3.008 11.286 1.00 16.08 C -ATOM 677 O SER A 89 21.673 -3.169 11.097 1.00 17.17 O -ATOM 678 CB SER A 89 23.021 -4.278 13.391 1.00 15.52 C -ATOM 679 OG SER A 89 23.455 -5.537 13.837 1.00 19.62 O -ATOM 680 N SER A 90 23.559 -1.950 10.888 1.00 15.80 N -ATOM 681 CA SER A 90 22.884 -0.848 10.165 1.00 15.18 C -ATOM 682 C SER A 90 22.526 -1.374 8.758 1.00 14.58 C -ATOM 683 O SER A 90 23.404 -1.964 8.130 1.00 14.62 O -ATOM 684 CB SER A 90 23.777 0.343 10.068 1.00 14.26 C -ATOM 685 OG SER A 90 23.180 1.467 9.485 1.00 15.33 O -ATOM 686 N LYS A 91 21.305 -1.064 8.395 1.00 15.27 N -ATOM 687 CA LYS A 91 20.769 -1.457 7.062 1.00 15.35 C -ATOM 688 C LYS A 91 19.587 -0.542 6.741 1.00 13.99 C -ATOM 689 O LYS A 91 18.531 -0.611 7.360 1.00 15.21 O -ATOM 690 CB LYS A 91 20.358 -2.884 7.013 1.00 19.06 C -ATOM 691 CG LYS A 91 19.628 -3.525 5.873 1.00 22.29 C -ATOM 692 CD LYS A 91 20.531 -3.993 4.747 1.00 26.11 C -ATOM 693 CE LYS A 91 20.384 -5.381 4.278 1.00 27.53 C -ATOM 694 NZ LYS A 91 19.034 -5.951 4.105 1.00 28.86 N -ATOM 695 N TYR A 92 19.844 0.290 5.767 1.00 13.94 N -ATOM 696 CA TYR A 92 18.878 1.267 5.280 1.00 14.11 C -ATOM 697 C TYR A 92 17.524 0.610 5.079 1.00 15.17 C -ATOM 698 O TYR A 92 17.491 -0.449 4.452 1.00 15.26 O -ATOM 699 CB TYR A 92 19.372 1.847 3.922 1.00 14.28 C -ATOM 700 CG TYR A 92 18.406 2.933 3.493 1.00 14.49 C -ATOM 701 CD1 TYR A 92 18.557 4.230 3.993 1.00 14.60 C -ATOM 702 CD2 TYR A 92 17.345 2.665 2.622 1.00 14.95 C -ATOM 703 CE1 TYR A 92 17.670 5.243 3.634 1.00 16.49 C -ATOM 704 CE2 TYR A 92 16.461 3.664 2.258 1.00 13.83 C -ATOM 705 CZ TYR A 92 16.617 4.943 2.743 1.00 15.45 C -ATOM 706 OH TYR A 92 15.761 5.930 2.383 1.00 15.54 O -ATOM 707 N PRO A 93 16.434 1.189 5.538 1.00 16.67 N -ATOM 708 CA PRO A 93 16.307 2.459 6.227 1.00 16.97 C -ATOM 709 C PRO A 93 16.446 2.421 7.715 1.00 17.16 C -ATOM 710 O PRO A 93 16.282 3.466 8.351 1.00 17.12 O -ATOM 711 CB PRO A 93 14.949 2.994 5.733 1.00 17.43 C -ATOM 712 CG PRO A 93 14.153 1.768 5.425 1.00 18.68 C -ATOM 713 CD PRO A 93 15.105 0.592 5.310 1.00 18.28 C -ATOM 714 N ASN A 94 16.797 1.250 8.238 1.00 18.26 N -ATOM 715 CA ASN A 94 16.988 1.124 9.717 1.00 18.95 C -ATOM 716 C ASN A 94 18.480 1.289 9.996 1.00 17.55 C -ATOM 717 O ASN A 94 19.187 0.351 10.286 1.00 17.64 O -ATOM 718 CB ASN A 94 16.360 -0.158 10.212 1.00 20.74 C -ATOM 719 CG ASN A 94 14.874 -0.157 9.858 1.00 22.53 C -ATOM 720 OD1 ASN A 94 14.106 0.679 10.329 1.00 25.45 O -ATOM 721 ND2 ASN A 94 14.523 -1.077 8.985 1.00 24.42 N -ATOM 722 N CYS A 95 18.904 2.530 9.834 1.00 16.75 N -ATOM 723 CA CYS A 95 20.297 2.955 10.028 1.00 15.42 C -ATOM 724 C CYS A 95 20.576 2.829 11.527 1.00 15.52 C -ATOM 725 O CYS A 95 19.689 3.250 12.277 1.00 17.32 O -ATOM 726 CB CYS A 95 20.480 4.373 9.518 1.00 14.08 C -ATOM 727 SG CYS A 95 20.200 4.517 7.756 1.00 13.58 S -ATOM 728 N ALA A 96 21.703 2.282 11.867 1.00 14.52 N -ATOM 729 CA ALA A 96 22.055 2.087 13.302 1.00 13.22 C -ATOM 730 C ALA A 96 23.454 2.663 13.507 1.00 11.58 C -ATOM 731 O ALA A 96 24.340 2.477 12.683 1.00 10.72 O -ATOM 732 CB ALA A 96 21.948 0.635 13.665 1.00 13.73 C -ATOM 733 N TYR A 97 23.571 3.348 14.628 1.00 11.03 N -ATOM 734 CA TYR A 97 24.818 3.994 15.013 1.00 11.10 C -ATOM 735 C TYR A 97 25.281 3.706 16.430 1.00 10.98 C -ATOM 736 O TYR A 97 24.492 3.437 17.329 1.00 10.98 O -ATOM 737 CB TYR A 97 24.585 5.589 14.987 1.00 11.25 C -ATOM 738 CG TYR A 97 24.289 5.969 13.544 1.00 10.92 C -ATOM 739 CD1 TYR A 97 25.352 6.175 12.680 1.00 11.39 C -ATOM 740 CD2 TYR A 97 22.999 6.056 13.066 1.00 10.90 C -ATOM 741 CE1 TYR A 97 25.141 6.478 11.339 1.00 13.47 C -ATOM 742 CE2 TYR A 97 22.765 6.383 11.721 1.00 12.75 C -ATOM 743 CZ TYR A 97 23.828 6.584 10.866 1.00 12.81 C -ATOM 744 OH TYR A 97 23.601 6.903 9.554 1.00 13.70 O -ATOM 745 N LYS A 98 26.581 3.835 16.542 1.00 11.59 N -ATOM 746 CA LYS A 98 27.239 3.672 17.882 1.00 12.88 C -ATOM 747 C LYS A 98 27.500 5.124 18.309 1.00 13.20 C -ATOM 748 O LYS A 98 27.964 5.905 17.462 1.00 12.57 O -ATOM 749 CB LYS A 98 28.477 2.866 17.737 1.00 15.02 C -ATOM 750 CG LYS A 98 29.572 2.997 18.752 1.00 19.94 C -ATOM 751 CD LYS A 98 29.195 2.250 20.042 1.00 24.00 C -ATOM 752 CE LYS A 98 30.488 2.269 20.925 1.00 28.35 C -ATOM 753 NZ LYS A 98 31.313 1.043 20.605 1.00 31.79 N -ATOM 754 N THR A 99 27.191 5.485 19.542 1.00 12.44 N -ATOM 755 CA THR A 99 27.393 6.816 20.080 1.00 13.45 C -ATOM 756 C THR A 99 28.665 6.912 20.898 1.00 14.61 C -ATOM 757 O THR A 99 28.757 6.067 21.813 1.00 14.25 O -ATOM 758 CB THR A 99 26.182 7.224 21.042 1.00 13.40 C -ATOM 759 OG1 THR A 99 25.015 7.127 20.208 1.00 13.65 O -ATOM 760 CG2 THR A 99 26.338 8.607 21.679 1.00 11.57 C -ATOM 761 N THR A 100 29.534 7.836 20.607 1.00 15.06 N -ATOM 762 CA THR A 100 30.792 8.034 21.342 1.00 17.05 C -ATOM 763 C THR A 100 30.903 9.476 21.795 1.00 16.97 C -ATOM 764 O THR A 100 30.884 10.399 20.973 1.00 16.00 O -ATOM 765 CB THR A 100 32.047 7.606 20.473 1.00 16.42 C -ATOM 766 OG1 THR A 100 31.815 6.209 20.148 1.00 18.13 O -ATOM 767 CG2 THR A 100 33.388 7.851 21.180 1.00 18.25 C -ATOM 768 N GLN A 101 31.030 9.669 23.099 1.00 18.28 N -ATOM 769 CA GLN A 101 31.117 11.066 23.642 1.00 19.40 C -ATOM 770 C GLN A 101 32.582 11.449 23.704 1.00 19.30 C -ATOM 771 O GLN A 101 33.417 10.519 23.973 1.00 20.94 O -ATOM 772 CB GLN A 101 30.389 11.170 24.976 1.00 21.07 C -ATOM 773 CG GLN A 101 30.366 12.566 25.577 1.00 22.20 C -ATOM 774 CD GLN A 101 29.782 13.686 24.745 1.00 23.58 C -ATOM 775 OE1 GLN A 101 28.743 13.527 24.084 1.00 19.72 O -ATOM 776 NE2 GLN A 101 30.516 14.820 24.849 1.00 17.85 N -ATOM 777 N ALA A 102 32.902 12.705 23.473 1.00 17.22 N -ATOM 778 CA ALA A 102 34.343 13.088 23.540 1.00 16.31 C -ATOM 779 C ALA A 102 34.455 14.575 23.762 1.00 16.59 C -ATOM 780 O ALA A 102 33.458 15.297 23.742 1.00 16.82 O -ATOM 781 CB ALA A 102 34.955 12.619 22.243 1.00 14.55 C -ATOM 782 N ASN A 103 35.664 15.023 23.972 1.00 17.44 N -ATOM 783 CA ASN A 103 36.043 16.439 24.164 1.00 17.11 C -ATOM 784 C ASN A 103 37.313 16.611 23.323 1.00 16.26 C -ATOM 785 O ASN A 103 38.341 16.057 23.748 1.00 16.47 O -ATOM 786 CB ASN A 103 36.248 16.837 25.612 1.00 21.21 C -ATOM 787 CG ASN A 103 34.978 16.516 26.385 1.00 24.83 C -ATOM 788 OD1 ASN A 103 34.732 15.330 26.661 1.00 28.15 O -ATOM 789 ND2 ASN A 103 34.185 17.547 26.654 1.00 28.34 N -ATOM 790 N LYS A 104 37.192 17.292 22.205 1.00 14.01 N -ATOM 791 CA LYS A 104 38.372 17.467 21.367 1.00 12.83 C -ATOM 792 C LYS A 104 38.286 18.824 20.681 1.00 12.30 C -ATOM 793 O LYS A 104 37.287 19.501 20.797 1.00 11.90 O -ATOM 794 CB LYS A 104 38.429 16.488 20.225 1.00 15.83 C -ATOM 795 CG LYS A 104 37.916 15.124 20.299 1.00 19.08 C -ATOM 796 CD LYS A 104 38.993 14.065 20.317 1.00 22.74 C -ATOM 797 CE LYS A 104 38.413 12.756 19.829 1.00 26.38 C -ATOM 798 NZ LYS A 104 39.182 11.585 20.367 1.00 29.41 N -ATOM 799 N HIS A 105 39.329 19.117 19.976 1.00 12.57 N -ATOM 800 CA HIS A 105 39.403 20.351 19.174 1.00 12.68 C -ATOM 801 C HIS A 105 38.638 19.986 17.867 1.00 12.13 C -ATOM 802 O HIS A 105 38.720 18.821 17.488 1.00 12.12 O -ATOM 803 CB HIS A 105 40.821 20.732 18.752 1.00 15.12 C -ATOM 804 CG HIS A 105 41.594 21.077 19.997 1.00 15.98 C -ATOM 805 ND1 HIS A 105 41.676 22.345 20.492 1.00 18.89 N -ATOM 806 CD2 HIS A 105 42.294 20.276 20.810 1.00 17.45 C -ATOM 807 CE1 HIS A 105 42.428 22.294 21.599 1.00 20.29 C -ATOM 808 NE2 HIS A 105 42.804 21.050 21.792 1.00 17.96 N -ATOM 809 N ILE A 106 37.961 20.981 17.314 1.00 10.92 N -ATOM 810 CA ILE A 106 37.240 20.717 16.054 1.00 10.06 C -ATOM 811 C ILE A 106 37.931 21.482 14.933 1.00 10.34 C -ATOM 812 O ILE A 106 38.586 22.496 15.132 1.00 10.21 O -ATOM 813 CB ILE A 106 35.696 20.974 16.184 1.00 9.34 C -ATOM 814 CG1 ILE A 106 35.413 22.462 16.268 1.00 11.42 C -ATOM 815 CG2 ILE A 106 35.081 20.112 17.336 1.00 11.45 C -ATOM 816 CD1 ILE A 106 33.970 22.952 16.175 1.00 12.01 C -ATOM 817 N ILE A 107 37.794 20.946 13.727 1.00 10.30 N -ATOM 818 CA ILE A 107 38.352 21.514 12.511 1.00 10.12 C -ATOM 819 C ILE A 107 37.174 21.636 11.502 1.00 9.72 C -ATOM 820 O ILE A 107 36.607 20.611 11.103 1.00 10.21 O -ATOM 821 CB ILE A 107 39.512 20.726 11.871 1.00 10.53 C -ATOM 822 CG1 ILE A 107 40.621 20.461 12.956 1.00 13.98 C -ATOM 823 CG2 ILE A 107 40.135 21.419 10.632 1.00 9.86 C -ATOM 824 CD1 ILE A 107 41.782 19.640 12.380 1.00 13.09 C -ATOM 825 N VAL A 108 36.915 22.895 11.177 1.00 10.23 N -ATOM 826 CA VAL A 108 35.818 23.202 10.232 1.00 9.62 C -ATOM 827 C VAL A 108 36.368 23.953 9.041 1.00 9.67 C -ATOM 828 O VAL A 108 37.448 24.542 9.069 1.00 10.19 O -ATOM 829 CB VAL A 108 34.671 23.938 10.969 1.00 9.42 C -ATOM 830 CG1 VAL A 108 34.072 23.157 12.147 1.00 9.57 C -ATOM 831 CG2 VAL A 108 35.029 25.329 11.442 1.00 10.26 C -ATOM 832 N ALA A 109 35.594 23.896 7.958 1.00 10.36 N -ATOM 833 CA ALA A 109 35.883 24.633 6.712 1.00 11.27 C -ATOM 834 C ALA A 109 34.899 25.837 6.818 1.00 12.48 C -ATOM 835 O ALA A 109 33.716 25.630 7.208 1.00 12.30 O -ATOM 836 CB ALA A 109 35.661 23.893 5.452 1.00 12.06 C -ATOM 837 N CYS A 110 35.405 27.004 6.503 1.00 12.39 N -ATOM 838 CA CYS A 110 34.588 28.222 6.547 1.00 13.57 C -ATOM 839 C CYS A 110 34.501 28.899 5.182 1.00 14.88 C -ATOM 840 O CYS A 110 35.466 28.889 4.410 1.00 15.60 O -ATOM 841 CB CYS A 110 35.131 29.244 7.555 1.00 14.28 C -ATOM 842 SG CYS A 110 35.291 28.536 9.208 1.00 13.17 S -ATOM 843 N GLU A 111 33.337 29.483 5.002 1.00 16.19 N -ATOM 844 CA GLU A 111 33.074 30.214 3.740 1.00 19.04 C -ATOM 845 C GLU A 111 32.331 31.494 4.054 1.00 22.05 C -ATOM 846 O GLU A 111 31.655 31.602 5.076 1.00 20.78 O -ATOM 847 CB GLU A 111 32.305 29.407 2.735 1.00 19.88 C -ATOM 848 CG GLU A 111 33.188 28.515 1.833 1.00 23.37 C -ATOM 849 CD GLU A 111 32.410 27.465 1.099 1.00 27.57 C -ATOM 850 OE1 GLU A 111 31.255 27.887 0.799 1.00 29.69 O -ATOM 851 OE2 GLU A 111 32.864 26.349 0.871 1.00 28.68 O -ATOM 852 N GLY A 112 32.528 32.427 3.113 1.00 25.79 N -ATOM 853 CA GLY A 112 31.842 33.759 3.279 1.00 31.28 C -ATOM 854 C GLY A 112 32.278 34.494 1.973 1.00 35.66 C -ATOM 855 O GLY A 112 33.559 34.761 2.079 1.00 38.71 O -TER 856 GLY A 112 -ATOM 857 N PRO B 114 28.900 37.036 6.314 1.00 28.96 N -ATOM 858 CA PRO B 114 29.944 36.752 7.329 1.00 27.39 C -ATOM 859 C PRO B 114 30.594 35.405 7.051 1.00 25.32 C -ATOM 860 O PRO B 114 29.951 34.557 6.397 1.00 25.83 O -ATOM 861 CB PRO B 114 29.179 36.768 8.643 1.00 28.19 C -ATOM 862 CG PRO B 114 27.713 36.879 8.276 1.00 29.86 C -ATOM 863 CD PRO B 114 27.617 36.461 6.807 1.00 28.90 C -ATOM 864 N TYR B 115 31.766 35.190 7.546 1.00 23.40 N -ATOM 865 CA TYR B 115 32.546 33.921 7.361 1.00 21.87 C -ATOM 866 C TYR B 115 32.102 32.882 8.356 1.00 20.28 C -ATOM 867 O TYR B 115 32.438 33.028 9.563 1.00 21.10 O -ATOM 868 CB TYR B 115 34.004 34.374 7.489 1.00 22.75 C -ATOM 869 CG TYR B 115 35.067 33.508 6.916 1.00 25.18 C -ATOM 870 CD1 TYR B 115 35.044 33.052 5.598 1.00 25.49 C -ATOM 871 CD2 TYR B 115 36.171 33.123 7.712 1.00 26.07 C -ATOM 872 CE1 TYR B 115 36.047 32.231 5.082 1.00 26.79 C -ATOM 873 CE2 TYR B 115 37.183 32.315 7.211 1.00 26.23 C -ATOM 874 CZ TYR B 115 37.124 31.871 5.896 1.00 26.68 C -ATOM 875 OH TYR B 115 38.140 31.078 5.444 1.00 26.68 O -ATOM 876 N VAL B 116 31.378 31.845 7.945 1.00 16.51 N -ATOM 877 CA VAL B 116 30.878 30.796 8.854 1.00 13.88 C -ATOM 878 C VAL B 116 31.262 29.384 8.457 1.00 12.17 C -ATOM 879 O VAL B 116 31.663 29.145 7.300 1.00 12.74 O -ATOM 880 CB VAL B 116 29.331 30.958 8.866 1.00 15.33 C -ATOM 881 CG1 VAL B 116 28.871 32.158 9.670 1.00 14.50 C -ATOM 882 CG2 VAL B 116 28.804 30.982 7.428 1.00 14.61 C -ATOM 883 N PRO B 117 31.125 28.457 9.392 1.00 11.72 N -ATOM 884 CA PRO B 117 31.427 27.029 9.140 1.00 11.19 C -ATOM 885 C PRO B 117 30.423 26.419 8.163 1.00 12.25 C -ATOM 886 O PRO B 117 29.155 26.518 8.278 1.00 11.71 O -ATOM 887 CB PRO B 117 31.425 26.372 10.501 1.00 11.52 C -ATOM 888 CG PRO B 117 31.128 27.456 11.506 1.00 12.15 C -ATOM 889 CD PRO B 117 30.647 28.676 10.776 1.00 10.66 C -ATOM 890 N VAL B 118 30.957 25.721 7.201 1.00 10.54 N -ATOM 891 CA VAL B 118 30.191 25.060 6.119 1.00 12.54 C -ATOM 892 C VAL B 118 30.410 23.591 5.978 1.00 13.01 C -ATOM 893 O VAL B 118 29.725 22.841 5.288 1.00 12.71 O -ATOM 894 CB VAL B 118 30.701 25.978 4.965 1.00 14.62 C -ATOM 895 CG1 VAL B 118 31.335 25.269 3.856 1.00 15.48 C -ATOM 896 CG2 VAL B 118 29.674 27.069 4.680 1.00 13.41 C -ATOM 897 N HIS B 119 31.420 23.085 6.715 1.00 13.23 N -ATOM 898 CA HIS B 119 31.803 21.657 6.702 1.00 12.09 C -ATOM 899 C HIS B 119 32.553 21.304 7.979 1.00 10.58 C -ATOM 900 O HIS B 119 33.348 22.088 8.430 1.00 9.22 O -ATOM 901 CB HIS B 119 32.760 21.452 5.505 1.00 13.17 C -ATOM 902 CG HIS B 119 33.605 20.238 5.500 1.00 14.18 C -ATOM 903 ND1 HIS B 119 33.222 18.972 5.227 1.00 16.53 N -ATOM 904 CD2 HIS B 119 34.950 20.162 5.729 1.00 16.47 C -ATOM 905 CE1 HIS B 119 34.222 18.124 5.283 1.00 16.90 C -ATOM 906 NE2 HIS B 119 35.295 18.840 5.591 1.00 17.66 N -ATOM 907 N PHE B 120 32.304 20.150 8.496 1.00 10.75 N -ATOM 908 CA PHE B 120 32.966 19.605 9.695 1.00 11.59 C -ATOM 909 C PHE B 120 34.096 18.727 9.120 1.00 11.62 C -ATOM 910 O PHE B 120 33.783 17.715 8.437 1.00 12.27 O -ATOM 911 CB PHE B 120 32.036 18.821 10.598 1.00 10.79 C -ATOM 912 CG PHE B 120 32.686 18.505 11.927 1.00 10.93 C -ATOM 913 CD1 PHE B 120 33.499 17.393 12.036 1.00 11.71 C -ATOM 914 CD2 PHE B 120 32.437 19.370 12.998 1.00 11.70 C -ATOM 915 CE1 PHE B 120 34.114 17.095 13.262 1.00 11.81 C -ATOM 916 CE2 PHE B 120 33.061 19.059 14.267 1.00 11.62 C -ATOM 917 CZ PHE B 120 33.881 17.960 14.350 1.00 10.17 C -ATOM 918 N ASP B 121 35.325 19.104 9.393 1.00 10.91 N -ATOM 919 CA ASP B 121 36.424 18.325 8.794 1.00 11.63 C -ATOM 920 C ASP B 121 36.997 17.220 9.614 1.00 12.63 C -ATOM 921 O ASP B 121 37.349 16.143 9.074 1.00 14.94 O -ATOM 922 CB ASP B 121 37.515 19.357 8.362 1.00 13.29 C -ATOM 923 CG ASP B 121 38.418 18.728 7.283 1.00 15.76 C -ATOM 924 OD1 ASP B 121 37.884 18.313 6.206 1.00 15.70 O -ATOM 925 OD2 ASP B 121 39.610 18.713 7.623 1.00 14.81 O -ATOM 926 N ALA B 122 37.167 17.437 10.902 1.00 12.69 N -ATOM 927 CA ALA B 122 37.763 16.513 11.831 1.00 13.40 C -ATOM 928 C ALA B 122 37.779 17.019 13.260 1.00 12.40 C -ATOM 929 O ALA B 122 37.583 18.202 13.530 1.00 12.21 O -ATOM 930 CB ALA B 122 39.257 16.367 11.388 1.00 12.12 C -ATOM 931 N SER B 123 37.989 16.069 14.148 1.00 14.24 N -ATOM 932 CA SER B 123 38.081 16.341 15.596 1.00 16.10 C -ATOM 933 C SER B 123 39.542 15.927 15.900 1.00 18.20 C -ATOM 934 O SER B 123 39.986 14.886 15.348 1.00 18.82 O -ATOM 935 CB SER B 123 37.113 15.683 16.493 1.00 16.89 C -ATOM 936 OG SER B 123 36.983 14.295 16.361 1.00 18.56 O -ATOM 937 N VAL B 124 40.147 16.733 16.715 1.00 19.17 N -ATOM 938 CA VAL B 124 41.610 16.405 17.033 1.00 22.51 C -ATOM 939 C VAL B 124 41.729 16.508 18.534 1.00 23.51 C -ATOM 940 O VAL B 124 42.416 15.612 19.107 1.00 24.37 O -ATOM 941 CB VAL B 124 42.342 17.298 16.028 1.00 23.09 C -ATOM 942 CG1 VAL B 124 43.167 18.425 16.583 1.00 24.64 C -ATOM 943 CG2 VAL B 124 43.127 16.516 14.987 1.00 24.42 C -ATOM 944 OXT VAL B 124 41.134 17.423 19.168 1.00 22.44 O -TER 945 VAL B 124 -HETATM 946 P PO4 A 125 29.897 17.656 6.264 1.00 37.13 P -HETATM 947 O1 PO4 A 125 31.168 17.642 5.457 1.00 37.35 O -HETATM 948 O2 PO4 A 125 29.885 18.686 7.322 1.00 32.08 O -HETATM 949 O3 PO4 A 125 28.819 17.986 5.225 1.00 37.00 O -HETATM 950 O4 PO4 A 125 29.527 16.295 6.842 1.00 36.87 O -HETATM 951 O HOH A 126 41.975 17.442 -3.028 1.00 26.53 O -HETATM 952 O HOH A 127 37.869 22.341 -3.252 1.00 15.15 O -HETATM 953 O HOH A 128 47.464 22.308 0.393 1.00 23.77 O -HETATM 954 O HOH A 129 34.664 24.591 1.916 1.00 27.38 O -HETATM 955 O HOH A 130 26.155 5.437 2.613 1.00 34.09 O -HETATM 956 O HOH A 131 20.639 10.573 2.740 1.00 31.00 O -HETATM 957 O HOH A 132 25.794 29.402 3.532 1.00 22.37 O -HETATM 958 O HOH A 134 22.454 0.590 4.439 1.00 26.12 O -HETATM 959 O HOH A 135 20.928 15.723 4.630 1.00 39.45 O -HETATM 960 O HOH A 137 18.443 27.743 4.792 1.00 24.49 O -HETATM 961 O HOH A 138 30.042 10.570 6.387 1.00 33.73 O -HETATM 962 O HOH A 139 46.181 18.667 6.954 1.00 29.26 O -HETATM 963 O HOH A 140 15.807 6.390 7.106 1.00 31.58 O -HETATM 964 O HOH A 141 27.759 20.398 6.772 1.00 17.41 O -HETATM 965 O HOH A 143 17.952 23.423 7.724 1.00 19.59 O -HETATM 966 O HOH A 144 32.263 9.968 7.852 1.00 53.27 O -HETATM 967 O HOH A 145 16.345 10.541 8.496 1.00 24.04 O -HETATM 968 O HOH A 147 21.498 -5.726 9.321 1.00 31.92 O -HETATM 969 O HOH A 148 32.040 4.508 9.236 1.00 35.26 O -HETATM 970 O HOH A 149 26.886 27.362 9.958 1.00 20.97 O -HETATM 971 O HOH A 150 30.997 2.678 10.030 1.00 41.63 O -HETATM 972 O HOH A 151 19.690 24.463 10.068 1.00 16.44 O -HETATM 973 O HOH A 152 31.023 14.765 10.854 1.00 23.11 O -HETATM 974 O HOH A 153 19.531 -2.141 11.346 1.00 30.51 O -HETATM 975 O HOH A 154 47.709 29.347 10.690 1.00 30.05 O -HETATM 976 O HOH A 155 21.633 -7.740 12.780 1.00 33.80 O -HETATM 977 O HOH A 156 18.963 6.443 12.678 1.00 25.77 O -HETATM 978 O HOH A 157 15.408 18.567 11.180 1.00 39.51 O -HETATM 979 O HOH A 158 45.508 18.604 13.648 1.00 40.03 O -HETATM 980 O HOH A 159 18.416 28.013 13.734 1.00 26.94 O -HETATM 981 O HOH A 162 16.542 18.560 16.083 1.00 41.69 O -HETATM 982 O HOH A 163 23.441 -1.419 15.925 1.00 49.89 O -HETATM 983 O HOH A 164 30.753 34.301 16.658 1.00 32.00 O -HETATM 984 O HOH A 165 30.933 6.348 17.764 1.00 15.83 O -HETATM 985 O HOH A 166 21.171 22.827 18.088 1.00 24.34 O -HETATM 986 O HOH A 167 37.477 33.652 18.341 1.00 33.96 O -HETATM 987 O HOH A 168 22.995 5.485 18.866 1.00 12.38 O -HETATM 988 O HOH A 169 35.137 29.281 20.084 1.00 17.06 O -HETATM 989 O HOH A 170 24.891 31.404 19.879 1.00 20.07 O -HETATM 990 O HOH A 171 37.987 27.601 20.722 1.00 24.74 O -HETATM 991 O HOH A 172 23.256 28.614 20.500 1.00 25.59 O -HETATM 992 O HOH A 173 25.954 3.476 21.164 1.00 30.16 O -HETATM 993 O HOH A 174 19.559 16.357 21.630 1.00 25.81 O -HETATM 994 O HOH A 175 29.487 26.790 24.135 1.00 17.66 O -HETATM 995 O HOH A 176 19.863 10.263 24.276 1.00 33.70 O -HETATM 996 O HOH A 177 31.683 7.025 24.805 1.00 33.16 O -HETATM 997 O HOH A 179 20.400 3.599 26.138 1.00 22.18 O -HETATM 998 O HOH A 180 35.694 20.424 26.475 1.00 40.48 O -HETATM 999 O HOH A 181 31.693 15.326 28.308 1.00 43.30 O -HETATM 1000 O HOH A 182 12.944 9.945 -2.103 1.00 33.24 O -HETATM 1001 O HOH A 183 40.006 14.760 0.683 1.00 56.94 O -HETATM 1002 O HOH A 184 21.275 20.500 1.778 1.00 31.09 O -HETATM 1003 O HOH A 186 28.833 30.787 3.013 1.00 35.06 O -HETATM 1004 O HOH A 187 47.501 19.262 3.511 1.00 36.82 O -HETATM 1005 O HOH A 189 44.045 31.068 4.133 1.00 42.07 O -HETATM 1006 O HOH A 191 17.169 26.506 5.951 1.00 29.50 O -HETATM 1007 O HOH A 192 26.647 29.912 10.540 1.00 38.53 O -HETATM 1008 O HOH A 193 45.813 31.194 12.069 1.00 29.83 O -HETATM 1009 O HOH A 195 46.461 31.462 14.911 1.00 37.79 O -HETATM 1010 O HOH A 196 20.863 23.129 15.144 1.00 33.43 O -HETATM 1011 O HOH A 197 36.339 11.078 18.073 1.00 47.11 O -HETATM 1012 O HOH A 199 23.663 12.830 4.503 1.00 54.77 O -HETATM 1013 O HOH A 200 31.695 15.661 8.276 1.00 28.24 O -HETATM 1014 O HOH A 201 25.448 31.402 9.241 1.00 51.69 O -HETATM 1015 O HOH A 202 42.597 34.299 10.803 1.00 40.64 O -HETATM 1016 O HOH A 203 18.417 12.990 20.607 1.00 49.50 O -HETATM 1017 O HOH A 204 29.826 -1.585 19.645 1.00 40.36 O -HETATM 1018 O HOH A 205 35.487 27.700 22.549 1.00 39.91 O -HETATM 1019 O HOH A 206 33.508 26.230 23.025 1.00 60.45 O -HETATM 1020 O HOH A 207 15.783 5.520 22.237 1.00 52.41 O -HETATM 1021 O HOH A 208 41.852 15.945 23.117 1.00 34.08 O -HETATM 1022 O HOH A 209 41.603 23.746 25.699 1.00 51.57 O -HETATM 1023 O HOH A 210 32.281 29.074 25.863 1.00 47.73 O -HETATM 1024 O HOH A 211 31.167 16.991 2.330 1.00 40.54 O -HETATM 1025 O HOH A 212 26.442 3.496 4.349 1.00 40.97 O -HETATM 1026 O HOH A 213 24.206 -3.927 6.979 1.00 58.00 O -HETATM 1027 O HOH A 214 34.083 24.693 25.320 1.00 45.65 O -HETATM 1028 O HOH A 215 46.777 18.423 -2.094 1.00 51.90 O -HETATM 1029 O HOH A 216 20.721 11.824 -1.862 1.00 43.22 O -HETATM 1030 O HOH A 217 29.987 30.789 -0.422 1.00 47.08 O -HETATM 1031 O HOH A 218 29.280 28.798 1.296 1.00 51.65 O -HETATM 1032 O HOH A 221 35.649 29.220 24.524 1.00 48.78 O -HETATM 1033 O HOH A 222 45.055 25.406 20.969 1.00 42.33 O -HETATM 1034 O HOH A 223 33.026 22.277 26.356 1.00 29.03 O -HETATM 1035 O HOH A 224 34.877 32.190 1.333 1.00 45.17 O -HETATM 1036 O HOH A 229 32.789 32.176 -0.867 1.00 45.04 O -HETATM 1037 O HOH A 230 36.785 30.295 0.989 1.00 47.90 O -HETATM 1038 O HOH B 133 38.670 17.855 3.682 1.00 24.77 O -HETATM 1039 O HOH B 136 27.300 22.062 4.513 1.00 27.07 O -HETATM 1040 O HOH B 146 41.976 18.846 9.034 1.00 28.05 O -HETATM 1041 O HOH B 160 34.228 33.626 11.711 1.00 43.44 O -HETATM 1042 O HOH B 161 34.968 13.685 15.350 1.00 30.03 O -HETATM 1043 O HOH B 185 30.219 22.965 1.186 1.00 34.57 O -HETATM 1044 O HOH B 219 39.817 14.403 8.473 1.00 42.66 O -HETATM 1045 O HOH B 226 28.174 36.839 1.755 1.00 51.12 O -CONECT 194 642 -CONECT 310 727 -CONECT 446 842 -CONECT 496 547 -CONECT 547 496 -CONECT 642 194 -CONECT 727 310 -CONECT 842 446 -CONECT 946 947 948 949 950 -CONECT 947 946 -CONECT 948 946 -CONECT 949 946 -CONECT 950 946 -MASTER 272 1 1 3 3 0 2 6 1043 2 13 10 -END diff --git a/src/mc_design.py b/src/mc_design.py index 040e9b7..db9f2a8 100755 --- a/src/mc_design.py +++ b/src/mc_design.py @@ -489,6 +489,8 @@ def main(argv): model_config = config.model_config(model_name) if FLAGS.cyclic_offset: model_config.model.embeddings_and_evoformer.cyclic_offset=True + else: + model_config.model.embeddings_and_evoformer.cyclic_offset=None model_config.data.eval.num_ensemble = num_ensemble model_config.data.common.num_recycle = FLAGS.max_recycles model_config.model.num_recycle = FLAGS.max_recycles