USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 438 hydrogens (0 hets) HEADER SHORT NEUROTOXIN 11-MAY-94 1COD TITLE SOLUTION CONFORMATION OF COBROTOXIN: A NUCLEAR MAGNETIC TITLE 2 RESONANCE AND HYBRID DISTANCE GEOMETRY-DYNAMICAL SIMULATED TITLE 3 ANNEALING STUDY COMPND MOL_ID: 1; COMPND 2 MOLECULE: COBROTOXIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NAJA ATRA; SOURCE 3 ORGANISM_COMMON: CHINESE COBRA; SOURCE 4 ORGANISM_TAXID: 8656; SOURCE 5 TISSUE: VENOM KEYWDS SHORT NEUROTOXIN EXPDTA SOLUTION NMR AUTHOR C.YU,R.BHASKARAN,C.C.YANG REVDAT 4 25-AUG-09 1COD 1 SOURCE REVDAT 3 24-FEB-09 1COD 1 VERSN REVDAT 2 20-JUL-95 1COD 1 HEADER COMPND REMARK REVDAT 1 26-JAN-95 1COD 0 JRNL AUTH C.YU,R.BHASKARAN,L.C.CHUANG,C.C.YANG JRNL TITL SOLUTION CONFORMATION OF COBROTOXIN: A NUCLEAR JRNL TITL 2 MAGNETIC RESONANCE AND HYBRID DISTANCE JRNL TITL 3 GEOMETRY-DYNAMICAL SIMULATED ANNEALING STUDY. JRNL REF BIOCHEMISTRY V. 32 2131 1993 JRNL REFN ISSN 0006-2960 JRNL PMID 8443154 JRNL DOI 10.1021/BI00060A002 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1COD COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 LEU A 1 N LEU A 1 CA -0.170 REMARK 500 LEU A 1 CA LEU A 1 CB -0.263 REMARK 500 LEU A 1 CB LEU A 1 CG -0.730 REMARK 500 LEU A 1 CG LEU A 1 CD1 -1.058 REMARK 500 LEU A 1 CG LEU A 1 CD2 -0.830 REMARK 500 GLU A 2 CB GLU A 2 CG -0.748 REMARK 500 GLU A 2 CG GLU A 2 CD -0.384 REMARK 500 GLU A 2 CD GLU A 2 OE1 -0.865 REMARK 500 GLU A 2 CD GLU A 2 OE2 -0.712 REMARK 500 CYS A 3 CB CYS A 3 SG -0.585 REMARK 500 HIS A 4 CB HIS A 4 CG -0.532 REMARK 500 HIS A 4 CG HIS A 4 CD2 -0.720 REMARK 500 HIS A 4 CG HIS A 4 ND1 -0.414 REMARK 500 HIS A 4 ND1 HIS A 4 CE1 -0.549 REMARK 500 HIS A 4 CE1 HIS A 4 NE2 -0.606 REMARK 500 HIS A 4 NE2 HIS A 4 CD2 -0.391 REMARK 500 ASN A 5 CB ASN A 5 CG -0.604 REMARK 500 ASN A 5 CG ASN A 5 OD1 -0.930 REMARK 500 ASN A 5 CG ASN A 5 ND2 -0.667 REMARK 500 ASN A 5 C ASN A 5 O -0.281 REMARK 500 GLN A 6 CB GLN A 6 CG -0.947 REMARK 500 GLN A 6 CG GLN A 6 CD -0.144 REMARK 500 GLN A 6 CD GLN A 6 OE1 -0.627 REMARK 500 GLN A 6 CD GLN A 6 NE2 -0.687 REMARK 500 GLN A 6 C GLN A 6 O -0.360 REMARK 500 ASN A 5 C GLN A 6 N -0.306 REMARK 500 GLN A 7 CB GLN A 7 CG -0.571 REMARK 500 GLN A 7 CG GLN A 7 CD -0.631 REMARK 500 GLN A 7 CD GLN A 7 OE1 -0.881 REMARK 500 GLN A 7 CD GLN A 7 NE2 -0.897 REMARK 500 GLN A 7 C GLN A 7 O -0.289 REMARK 500 GLN A 6 C GLN A 7 N -0.397 REMARK 500 SER A 8 CA SER A 8 CB -0.105 REMARK 500 SER A 8 CB SER A 8 OG -0.867 REMARK 500 SER A 8 C SER A 8 O -0.720 REMARK 500 GLN A 7 C SER A 8 N -0.201 REMARK 500 SER A 9 CA SER A 9 CB -0.149 REMARK 500 SER A 9 CB SER A 9 OG -1.106 REMARK 500 SER A 9 C SER A 9 O -0.767 REMARK 500 SER A 8 C SER A 9 N -0.646 REMARK 500 GLN A 10 CA GLN A 10 CB -0.171 REMARK 500 GLN A 10 CB GLN A 10 CG -0.329 REMARK 500 GLN A 10 CG GLN A 10 CD -0.801 REMARK 500 GLN A 10 CD GLN A 10 OE1 -1.001 REMARK 500 GLN A 10 CD GLN A 10 NE2 -0.478 REMARK 500 GLN A 10 C GLN A 10 O -0.395 REMARK 500 SER A 9 C GLN A 10 N -0.609 REMARK 500 THR A 11 CB THR A 11 OG1 -0.365 REMARK 500 THR A 11 CB THR A 11 CG2 -0.397 REMARK 500 GLN A 10 C THR A 11 N -0.356 REMARK 500 REMARK 500 THIS ENTRY HAS 266 BOND DEVIATIONS. 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 LEU A 1 CA - CB - CG ANGL. DEV. = 17.4 DEGREES REMARK 500 LEU A 1 CD1 - CG - CD2 ANGL. DEV. = -86.3 DEGREES REMARK 500 LEU A 1 CB - CG - CD1 ANGL. DEV. = 36.6 DEGREES REMARK 500 LEU A 1 CB - CG - CD2 ANGL. DEV. = 58.3 DEGREES REMARK 500 GLU A 2 CA - CB - CG ANGL. DEV. = 60.9 DEGREES REMARK 500 GLU A 2 CB - CG - CD ANGL. DEV. = 62.8 DEGREES REMARK 500 GLU A 2 OE1 - CD - OE2 ANGL. DEV. = -74.5 DEGREES REMARK 500 GLU A 2 CG - CD - OE1 ANGL. DEV. = 33.2 DEGREES REMARK 500 GLU A 2 CG - CD - OE2 ANGL. DEV. = 41.4 DEGREES REMARK 500 CYS A 3 CA - CB - SG ANGL. DEV. = 14.4 DEGREES REMARK 500 HIS A 4 CA - CB - CG ANGL. DEV. = 16.7 DEGREES REMARK 500 HIS A 4 ND1 - CG - CD2 ANGL. DEV. = -10.5 DEGREES REMARK 500 HIS A 4 CB - CG - ND1 ANGL. DEV. = 17.5 DEGREES REMARK 500 HIS A 4 CG - ND1 - CE1 ANGL. DEV. = 18.5 DEGREES REMARK 500 HIS A 4 ND1 - CE1 - NE2 ANGL. DEV. = -21.4 DEGREES REMARK 500 HIS A 4 CE1 - NE2 - CD2 ANGL. DEV. = 13.1 DEGREES REMARK 500 ASN A 5 CA - CB - CG ANGL. DEV. = 31.5 DEGREES REMARK 500 ASN A 5 OD1 - CG - ND2 ANGL. DEV. = -39.6 DEGREES REMARK 500 ASN A 5 CB - CG - ND2 ANGL. DEV. = 38.2 DEGREES REMARK 500 GLN A 6 CA - CB - CG ANGL. DEV. = 48.4 DEGREES REMARK 500 GLN A 6 CB - CG - CD ANGL. DEV. = 48.8 DEGREES REMARK 500 GLN A 6 OE1 - CD - NE2 ANGL. DEV. = -70.0 DEGREES REMARK 500 GLN A 6 CG - CD - OE1 ANGL. DEV. = 33.0 DEGREES REMARK 500 GLN A 6 CG - CD - NE2 ANGL. DEV. = 36.9 DEGREES REMARK 500 ASN A 5 O - C - N ANGL. DEV. = -18.9 DEGREES REMARK 500 GLN A 7 CB - CG - CD ANGL. DEV. = 24.8 DEGREES REMARK 500 GLN A 7 OE1 - CD - NE2 ANGL. DEV. = -76.8 DEGREES REMARK 500 GLN A 7 CG - CD - OE1 ANGL. DEV. = 34.7 DEGREES REMARK 500 GLN A 7 CG - CD - NE2 ANGL. DEV. = 41.9 DEGREES REMARK 500 GLN A 6 O - C - N ANGL. DEV. = -24.8 DEGREES REMARK 500 SER A 8 CA - CB - OG ANGL. DEV. = 56.7 DEGREES REMARK 500 SER A 8 CA - C - O ANGL. DEV. = 45.9 DEGREES REMARK 500 GLN A 7 O - C - N ANGL. DEV. = -11.2 DEGREES REMARK 500 SER A 9 CA - CB - OG ANGL. DEV. = 16.6 DEGREES REMARK 500 SER A 9 CA - C - O ANGL. DEV. = 48.1 DEGREES REMARK 500 SER A 8 CA - C - N ANGL. DEV. = 51.3 DEGREES REMARK 500 SER A 8 O - C - N ANGL. DEV. = -97.2 DEGREES REMARK 500 SER A 9 C - N - CA ANGL. DEV. = 47.3 DEGREES REMARK 500 GLN A 10 CB - CG - CD ANGL. DEV. = 47.3 DEGREES REMARK 500 GLN A 10 OE1 - CD - NE2 ANGL. DEV. = 41.9 DEGREES REMARK 500 GLN A 10 CG - CD - OE1 ANGL. DEV. = -98.6 DEGREES REMARK 500 GLN A 10 CG - CD - NE2 ANGL. DEV. = 56.5 DEGREES REMARK 500 SER A 9 CA - C - N ANGL. DEV. = 54.4 DEGREES REMARK 500 SER A 9 O - C - N ANGL. DEV. = -102.4 DEGREES REMARK 500 GLN A 10 C - N - CA ANGL. DEV. = 50.2 DEGREES REMARK 500 GLN A 10 CA - C - N ANGL. DEV. = 14.6 DEGREES REMARK 500 GLN A 10 O - C - N ANGL. DEV. = -22.8 DEGREES REMARK 500 THR A 13 OG1 - CB - CG2 ANGL. DEV. = -18.5 DEGREES REMARK 500 THR A 13 CA - CB - CG2 ANGL. DEV. = 14.9 DEGREES REMARK 500 THR A 15 OG1 - CB - CG2 ANGL. DEV. = -35.6 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 226 ANGLE DEVIATIONS. 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 SER A 8 89.08 35.74 REMARK 500 SER A 9 60.98 29.99 REMARK 500 GLN A 10 -106.22 -129.84 REMARK 500 SER A 18 74.12 -156.26 REMARK 500 THR A 22 34.76 -141.15 REMARK 500 HIS A 32 -36.62 29.18 REMARK 500 ARG A 33 -50.54 -126.56 REMARK 500 CYS A 43 15.66 168.49 REMARK 500 VAL A 46 133.50 129.52 REMARK 500 LYS A 47 -169.76 171.67 REMARK 500 ASN A 48 120.84 -172.29 REMARK 500 THR A 57 58.81 -141.47 REMARK 500 ASP A 58 105.69 54.06 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG A 33 0.09 SIDE_CHAIN REMARK 500 ARG A 39 0.11 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1COE RELATED DB: PDB DBREF 1COD A 1 62 UNP P01430 NXS1_NAJAT 22 83 SEQRES 1 A 62 LEU GLU CYS HIS ASN GLN GLN SER SER GLN THR PRO THR SEQRES 2 A 62 THR THR GLY CYS SER GLY GLY GLU THR ASN CYS TYR LYS SEQRES 3 A 62 LYS ARG TRP ARG ASP HIS ARG GLY TYR ARG THR GLU ARG SEQRES 4 A 62 GLY CYS GLY CYS PRO SER VAL LYS ASN GLY ILE GLU ILE SEQRES 5 A 62 ASN CYS CYS THR THR ASP ARG CYS ASN ASN SHEET 1 S1 2 CYS A 3 GLN A 6 0 SHEET 2 S1 2 THR A 13 GLY A 16 -1 SHEET 1 S2 3 TYR A 25 ARG A 30 0 SHEET 2 S2 3 ARG A 36 CYS A 41 -1 SHEET 3 S2 3 GLU A 51 THR A 56 1 SSBOND *** CYS A 3 CYS A 24 1555 1555 1.40 SSBOND *** CYS A 17 CYS A 41 1555 1555 1.44 SSBOND *** CYS A 43 CYS A 54 1555 1555 1.33 SSBOND *** CYS A 55 CYS A 60 1555 1555 1.84 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 45 SER H : A 45 SER N : A 44 PRO C :(H bumps) USER MOD NoAdj-H: A 47 LYS HZ2 : A 47 LYS NZ : cyclic :(NH2R) USER MOD Set 1.1: A 43 CYS SG : rot 46:sc= -26.6! USER MOD Set 1.2: A 54 CYS SG : rot 132:sc= -21.3! USER MOD Set 2.1: A 3 CYS SG : rot -46:sc= -60.6! USER MOD Set 2.2: A 24 CYS SG : rot -84:sc= -20! USER MOD Set 3.1: A 17 CYS SG : rot 119:sc= -24.1! USER MOD Set 3.2: A 41 CYS SG : rot 173:sc= -36.5! USER MOD Single : A 1 LEU N :NH3+ -155:sc= -0.0302 (180deg=-0.295) USER MOD Single : A 4 HIS : no HD1:sc= -1.8! K(o=-1.8!,f=-0.21) USER MOD Single : A 5 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 8 SER OG : rot -10:sc= -35! USER MOD Single : A 9 SER OG : rot -135:sc= -16.1! USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 11 THR OG1 : rot 43:sc= 0.731 USER MOD Single : A 13 THR OG1 : rot 71:sc= -9.38! USER MOD Single : A 15 THR OG1 : rot 73:sc= -6.69! USER MOD Single : A 18 SER OG : rot 35:sc= 0.584 USER MOD Single : A 22 THR OG1 : rot -161:sc= -27.2! USER MOD Single : A 23 ASN : amide:sc= -1.98! C(o=-2!,f=-6.3!) USER MOD Single : A 26 LYS NZ :NH3+ -151:sc= -5.2! (180deg=-5.54!) USER MOD Single : A 27 LYS NZ :NH3+ 160:sc= 1.06 (180deg=0.925) USER MOD Single : A 32 HIS : no HD1:sc= -0.171 X(o=-0.17,f=-0.49) USER MOD Single : A 37 THR OG1 : rot 86:sc= -3.86! USER MOD Single : A 47 LYS NZ :NH3+ -92:sc= -1.36! (180deg=-2.59!) USER MOD Single : A 48 ASN : amide:sc= -0.0152 K(o=-0.015,f=-3.1!) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 130:sc= 0 USER MOD Single : A 61 ASN : amide:sc= -0.386 K(o=-0.39,f=-2.3!) USER MOD Single : A 62 ASN : amide:sc= -0.0619 K(o=-0.062,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -13.949 5.742 -7.544 1.00 1.18 N ATOM 2 CA LEU A 1 -12.743 5.597 -7.114 1.00 1.04 C ATOM 3 C LEU A 1 -12.508 4.392 -6.301 1.00 0.97 C ATOM 4 O LEU A 1 -12.912 4.332 -5.249 1.00 1.21 O ATOM 5 CB LEU A 1 -12.518 6.667 -6.468 1.00 1.42 C ATOM 6 CG LEU A 1 -11.860 6.978 -6.158 1.00 1.83 C ATOM 7 CD1 LEU A 1 -11.669 7.318 -5.921 1.00 2.63 C ATOM 8 CD2 LEU A 1 -11.368 7.288 -5.797 1.00 2.60 C ATOM 0 H1 LEU A 1 -13.943 6.325 -8.405 1.00 1.18 H new ATOM 0 H2 LEU A 1 -14.355 4.809 -7.761 1.00 1.18 H new ATOM 0 H3 LEU A 1 -14.524 6.209 -6.814 1.00 1.18 H new ATOM 0 HA LEU A 1 -12.057 5.440 -7.946 1.00 1.04 H new ATOM 0 HB2 LEU A 1 -12.892 7.452 -7.126 1.00 1.42 H new ATOM 0 HB3 LEU A 1 -13.202 6.608 -5.621 1.00 1.42 H new ATOM 0 HG LEU A 1 -12.168 6.167 -6.818 1.00 1.83 H new ATOM 0 HD11 LEU A 1 -10.599 7.136 -5.822 1.00 2.63 H new ATOM 0 HD12 LEU A 1 -11.830 8.261 -6.444 1.00 2.63 H new ATOM 0 HD13 LEU A 1 -12.122 7.370 -4.931 1.00 2.63 H new ATOM 0 HD21 LEU A 1 -10.412 7.165 -6.305 1.00 2.60 H new ATOM 0 HD22 LEU A 1 -11.597 8.350 -5.707 1.00 2.60 H new ATOM 0 HD23 LEU A 1 -11.311 6.843 -4.803 1.00 2.60 H new ATOM 22 N GLU A 2 -11.856 3.430 -6.780 1.00 0.87 N ATOM 23 CA GLU A 2 -11.596 2.229 -6.035 1.00 0.96 C ATOM 24 C GLU A 2 -10.255 1.638 -6.378 1.00 0.78 C ATOM 25 O GLU A 2 -9.883 1.583 -7.498 1.00 0.73 O ATOM 26 CB GLU A 2 -12.639 1.280 -6.334 1.00 1.22 C ATOM 27 CG GLU A 2 -13.176 0.738 -6.428 1.00 1.50 C ATOM 28 CD GLU A 2 -13.930 -0.098 -6.541 1.00 1.83 C ATOM 29 OE1 GLU A 2 -14.046 -0.462 -6.479 1.00 2.22 O ATOM 30 OE2 GLU A 2 -14.380 -0.358 -6.688 1.00 2.43 O ATOM 0 H GLU A 2 -11.466 3.427 -7.722 1.00 0.87 H new ATOM 0 HA GLU A 2 -11.581 2.469 -4.972 1.00 0.96 H new ATOM 0 HB2 GLU A 2 -13.376 2.075 -6.445 1.00 1.22 H new ATOM 0 HB3 GLU A 2 -12.226 1.088 -7.324 1.00 1.22 H new ATOM 0 HG2 GLU A 2 -13.916 1.360 -5.925 1.00 1.50 H new ATOM 0 HG3 GLU A 2 -13.241 0.963 -7.492 1.00 1.50 H new ATOM 37 N CYS A 3 -9.529 1.194 -5.420 1.00 0.80 N ATOM 38 CA CYS A 3 -8.214 0.604 -5.692 1.00 0.71 C ATOM 39 C CYS A 3 -8.196 -0.844 -5.248 1.00 0.65 C ATOM 40 O CYS A 3 -9.045 -1.282 -4.545 1.00 0.67 O ATOM 41 CB CYS A 3 -7.149 1.352 -4.944 1.00 0.86 C ATOM 42 SG CYS A 3 -6.778 2.512 -5.097 1.00 1.17 S ATOM 0 H CYS A 3 -9.796 1.214 -4.436 1.00 0.80 H new ATOM 0 HA CYS A 3 -8.022 0.665 -6.763 1.00 0.71 H new ATOM 0 HB2 CYS A 3 -7.442 1.286 -3.896 1.00 0.86 H new ATOM 0 HB3 CYS A 3 -6.248 0.750 -5.061 1.00 0.86 H new ATOM 0 HG CYS A 3 -6.621 2.754 -6.365 1.00 1.17 H new ATOM 47 N HIS A 4 -7.234 -1.591 -5.651 1.00 0.71 N ATOM 48 CA HIS A 4 -7.166 -3.009 -5.250 1.00 0.72 C ATOM 49 C HIS A 4 -6.117 -3.189 -4.207 1.00 0.65 C ATOM 50 O HIS A 4 -5.200 -2.522 -4.183 1.00 0.85 O ATOM 51 CB HIS A 4 -6.835 -3.863 -6.424 1.00 0.96 C ATOM 52 CG HIS A 4 -7.404 -4.236 -7.101 1.00 1.27 C ATOM 53 ND1 HIS A 4 -7.360 -4.771 -7.891 1.00 1.62 N ATOM 54 CD2 HIS A 4 -8.032 -4.157 -7.116 1.00 2.28 C ATOM 55 CE1 HIS A 4 -7.947 -4.992 -8.344 1.00 2.47 C ATOM 56 NE2 HIS A 4 -8.375 -4.636 -7.902 1.00 2.90 N ATOM 0 H HIS A 4 -6.473 -1.278 -6.254 1.00 0.71 H new ATOM 0 HA HIS A 4 -8.137 -3.304 -4.852 1.00 0.72 H new ATOM 0 HB2 HIS A 4 -6.093 -3.288 -6.978 1.00 0.96 H new ATOM 0 HB3 HIS A 4 -6.319 -4.723 -5.998 1.00 0.96 H new ATOM 0 HD2 HIS A 4 -8.621 -3.596 -6.405 1.00 2.28 H new ATOM 0 HE1 HIS A 4 -8.064 -5.578 -9.244 1.00 2.47 H new ATOM 0 HE2 HIS A 4 -9.377 -4.622 -8.090 1.00 2.90 H new ATOM 64 N ASN A 5 -6.243 -4.081 -3.342 1.00 0.67 N ATOM 65 CA ASN A 5 -5.253 -4.298 -2.301 1.00 0.76 C ATOM 66 C ASN A 5 -4.692 -5.700 -2.383 1.00 0.76 C ATOM 67 O ASN A 5 -5.121 -6.500 -2.657 1.00 1.23 O ATOM 68 CB ASN A 5 -5.884 -4.108 -0.984 1.00 0.93 C ATOM 69 CG ASN A 5 -5.731 -3.985 -0.104 1.00 1.21 C ATOM 70 OD1 ASN A 5 -5.733 -4.214 0.098 1.00 2.01 O ATOM 71 ND2 ASN A 5 -5.598 -3.630 0.433 1.00 1.81 N ATOM 0 H ASN A 5 -7.039 -4.718 -3.299 1.00 0.67 H new ATOM 0 HA ASN A 5 -4.440 -3.585 -2.437 1.00 0.76 H new ATOM 0 HB2 ASN A 5 -6.520 -3.248 -1.194 1.00 0.93 H new ATOM 0 HB3 ASN A 5 -6.532 -4.984 -0.949 1.00 0.93 H new ATOM 0 HD21 ASN A 5 -5.525 -4.088 1.342 1.00 1.81 H new ATOM 0 HD22 ASN A 5 -5.465 -2.622 0.358 1.00 1.81 H new ATOM 78 N GLN A 6 -3.736 -6.002 -2.146 1.00 0.94 N ATOM 79 CA GLN A 6 -3.144 -7.350 -2.205 1.00 1.01 C ATOM 80 C GLN A 6 -1.958 -7.454 -1.346 1.00 0.75 C ATOM 81 O GLN A 6 -1.182 -7.065 -1.376 1.00 1.22 O ATOM 82 CB GLN A 6 -2.755 -7.656 -3.564 1.00 1.34 C ATOM 83 CG GLN A 6 -2.486 -7.641 -4.071 1.00 2.09 C ATOM 84 CD GLN A 6 -1.828 -8.060 -5.187 1.00 2.40 C ATOM 85 OE1 GLN A 6 -1.737 -8.421 -5.668 1.00 2.96 O ATOM 86 NE2 GLN A 6 -1.363 -8.027 -5.621 1.00 2.57 N ATOM 0 HA GLN A 6 -3.897 -8.056 -1.854 1.00 1.01 H new ATOM 0 HB2 GLN A 6 -2.571 -8.715 -3.382 1.00 1.34 H new ATOM 0 HB3 GLN A 6 -3.760 -7.574 -3.979 1.00 1.34 H new ATOM 0 HG2 GLN A 6 -3.280 -7.116 -4.602 1.00 2.09 H new ATOM 0 HG3 GLN A 6 -1.748 -6.893 -3.782 1.00 2.09 H new ATOM 0 HE21 GLN A 6 -0.653 -7.298 -5.553 1.00 2.57 H new ATOM 0 HE22 GLN A 6 -1.329 -8.703 -6.384 1.00 2.57 H new ATOM 95 N GLN A 7 -1.812 -7.974 -0.578 1.00 0.96 N ATOM 96 CA GLN A 7 -0.677 -8.100 0.287 1.00 0.99 C ATOM 97 C GLN A 7 0.392 -8.800 -0.387 1.00 1.08 C ATOM 98 O GLN A 7 0.266 -9.670 -0.721 1.00 1.56 O ATOM 99 CB GLN A 7 -1.043 -8.860 1.436 1.00 1.35 C ATOM 100 CG GLN A 7 -1.102 -8.406 2.268 1.00 1.85 C ATOM 101 CD GLN A 7 -1.681 -8.354 2.922 1.00 2.45 C ATOM 102 OE1 GLN A 7 -1.923 -8.200 3.129 1.00 3.15 O ATOM 103 NE2 GLN A 7 -1.913 -8.478 3.258 1.00 2.88 N ATOM 0 HA GLN A 7 -0.345 -7.101 0.571 1.00 0.99 H new ATOM 0 HB2 GLN A 7 -2.010 -9.322 1.238 1.00 1.35 H new ATOM 0 HB3 GLN A 7 -0.320 -9.669 1.547 1.00 1.35 H new ATOM 0 HG2 GLN A 7 -0.191 -8.718 2.778 1.00 1.85 H new ATOM 0 HG3 GLN A 7 -0.966 -7.363 1.983 1.00 1.85 H new ATOM 0 HE21 GLN A 7 -1.816 -9.425 3.623 1.00 2.88 H new ATOM 0 HE22 GLN A 7 -2.565 -7.827 3.696 1.00 2.88 H new ATOM 112 N SER A 8 1.446 -8.428 -0.583 1.00 1.10 N ATOM 113 CA SER A 8 2.528 -9.070 -1.230 1.00 1.32 C ATOM 114 C SER A 8 2.038 -9.877 -2.320 1.00 1.45 C ATOM 115 O SER A 8 1.862 -10.250 -2.618 1.00 2.21 O ATOM 116 CB SER A 8 3.206 -9.889 -0.288 1.00 1.62 C ATOM 117 OG SER A 8 3.462 -10.287 -0.006 1.00 1.94 O ATOM 0 H SER A 8 1.719 -7.496 -0.270 1.00 1.10 H new ATOM 0 HA SER A 8 3.214 -8.323 -1.629 1.00 1.32 H new ATOM 0 HB2 SER A 8 4.015 -9.172 -0.144 1.00 1.62 H new ATOM 0 HB3 SER A 8 2.475 -9.707 0.500 1.00 1.62 H new ATOM 0 HG SER A 8 3.372 -11.137 -0.485 1.00 1.94 H new ATOM 123 N SER A 9 1.819 -10.147 -2.916 1.00 1.46 N ATOM 124 CA SER A 9 1.343 -10.926 -3.989 1.00 1.71 C ATOM 125 C SER A 9 0.447 -11.975 -3.597 1.00 1.76 C ATOM 126 O SER A 9 0.225 -12.370 -3.508 1.00 2.55 O ATOM 127 CB SER A 9 2.475 -11.428 -4.588 1.00 2.24 C ATOM 128 OG SER A 9 2.495 -11.664 -4.791 1.00 3.02 O ATOM 0 HA SER A 9 0.741 -10.316 -4.662 1.00 1.71 H new ATOM 0 HB2 SER A 9 2.932 -10.577 -5.094 1.00 2.24 H new ATOM 0 HB3 SER A 9 3.136 -11.702 -3.765 1.00 2.24 H new ATOM 0 HG SER A 9 3.240 -12.249 -4.540 1.00 3.02 H new ATOM 134 N GLN A 10 -0.070 -12.429 -3.361 1.00 1.50 N ATOM 135 CA GLN A 10 -0.952 -13.451 -2.977 1.00 1.65 C ATOM 136 C GLN A 10 -2.318 -13.246 -3.386 1.00 1.40 C ATOM 137 O GLN A 10 -2.643 -13.313 -4.151 1.00 1.70 O ATOM 138 CB GLN A 10 -0.857 -13.527 -1.618 1.00 1.82 C ATOM 139 CG GLN A 10 -0.440 -14.574 -1.230 1.00 2.49 C ATOM 140 CD GLN A 10 -0.441 -15.212 -0.930 1.00 3.08 C ATOM 141 OE1 GLN A 10 -0.358 -15.000 -0.986 1.00 3.74 O ATOM 142 NE2 GLN A 10 -0.533 -15.990 -0.612 1.00 3.40 N ATOM 0 HA GLN A 10 -0.667 -14.378 -3.476 1.00 1.65 H new ATOM 0 HB2 GLN A 10 -0.204 -12.730 -1.262 1.00 1.82 H new ATOM 0 HB3 GLN A 10 -1.841 -13.352 -1.182 1.00 1.82 H new ATOM 0 HG2 GLN A 10 -0.011 -14.891 -2.181 1.00 2.49 H new ATOM 0 HG3 GLN A 10 0.375 -14.164 -0.633 1.00 2.49 H new ATOM 0 HE21 GLN A 10 -1.379 -16.524 -0.808 1.00 3.40 H new ATOM 0 HE22 GLN A 10 0.202 -16.394 -0.032 1.00 3.40 H new ATOM 151 N THR A 11 -3.120 -12.992 -2.883 1.00 1.43 N ATOM 152 CA THR A 11 -4.462 -12.779 -3.242 1.00 1.34 C ATOM 153 C THR A 11 -4.811 -11.331 -3.296 1.00 1.09 C ATOM 154 O THR A 11 -4.664 -10.650 -2.385 1.00 1.06 O ATOM 155 CB THR A 11 -5.287 -13.401 -2.311 1.00 1.60 C ATOM 156 OG1 THR A 11 -4.840 -14.211 -1.788 1.00 1.95 O ATOM 157 CG2 THR A 11 -6.264 -13.848 -2.635 1.00 2.00 C ATOM 0 HA THR A 11 -4.605 -13.197 -4.238 1.00 1.34 H new ATOM 0 HB THR A 11 -5.468 -12.501 -1.723 1.00 1.60 H new ATOM 0 HG1 THR A 11 -3.927 -13.968 -1.527 1.00 1.95 H new ATOM 0 HG21 THR A 11 -6.767 -14.287 -1.773 1.00 2.00 H new ATOM 0 HG22 THR A 11 -6.895 -13.070 -3.066 1.00 2.00 H new ATOM 0 HG23 THR A 11 -6.081 -14.621 -3.381 1.00 2.00 H new ATOM 165 N PRO A 12 -5.262 -10.902 -4.362 1.00 1.10 N ATOM 166 CA PRO A 12 -5.639 -9.535 -4.561 1.00 1.01 C ATOM 167 C PRO A 12 -6.962 -9.195 -3.965 1.00 0.88 C ATOM 168 O PRO A 12 -7.909 -9.853 -4.154 1.00 1.10 O ATOM 169 CB PRO A 12 -5.701 -9.426 -5.987 1.00 1.37 C ATOM 170 CG PRO A 12 -5.897 -10.798 -6.499 1.00 1.60 C ATOM 171 CD PRO A 12 -5.441 -11.736 -5.466 1.00 1.43 C ATOM 0 HA PRO A 12 -4.938 -8.852 -4.081 1.00 1.01 H new ATOM 0 HB2 PRO A 12 -6.521 -8.776 -6.292 1.00 1.37 H new ATOM 0 HB3 PRO A 12 -4.784 -8.990 -6.384 1.00 1.37 H new ATOM 0 HG2 PRO A 12 -6.947 -10.971 -6.734 1.00 1.60 H new ATOM 0 HG3 PRO A 12 -5.336 -10.944 -7.422 1.00 1.60 H new ATOM 0 HD2 PRO A 12 -6.178 -12.515 -5.271 1.00 1.43 H new ATOM 0 HD3 PRO A 12 -4.516 -12.236 -5.751 1.00 1.43 H new ATOM 179 N THR A 13 -7.034 -8.172 -3.248 1.00 0.69 N ATOM 180 CA THR A 13 -8.297 -7.793 -2.643 1.00 0.76 C ATOM 181 C THR A 13 -8.771 -6.472 -3.198 1.00 0.73 C ATOM 182 O THR A 13 -8.172 -5.906 -4.029 1.00 0.76 O ATOM 183 CB THR A 13 -8.118 -7.672 -1.177 1.00 0.92 C ATOM 184 OG1 THR A 13 -7.371 -7.925 -0.789 1.00 1.51 O ATOM 185 CG2 THR A 13 -8.671 -8.107 -0.457 1.00 1.37 C ATOM 0 H THR A 13 -6.251 -7.552 -3.040 1.00 0.69 H new ATOM 0 HA THR A 13 -9.041 -8.557 -2.868 1.00 0.76 H new ATOM 0 HB THR A 13 -8.352 -6.630 -1.395 1.00 0.92 H new ATOM 0 HG1 THR A 13 -6.654 -7.298 -1.020 1.00 1.51 H new ATOM 0 HG21 THR A 13 -8.285 -7.821 0.521 1.00 1.37 H new ATOM 0 HG22 THR A 13 -9.707 -7.782 -0.548 1.00 1.37 H new ATOM 0 HG23 THR A 13 -8.620 -9.191 -0.564 1.00 1.37 H new ATOM 193 N THR A 14 -9.842 -5.974 -2.748 1.00 0.85 N ATOM 194 CA THR A 14 -10.352 -4.689 -3.255 1.00 0.90 C ATOM 195 C THR A 14 -10.570 -3.739 -2.129 1.00 1.00 C ATOM 196 O THR A 14 -11.030 -4.087 -1.188 1.00 1.39 O ATOM 197 CB THR A 14 -11.627 -4.915 -3.959 1.00 1.16 C ATOM 198 OG1 THR A 14 -12.183 -5.680 -3.755 1.00 1.49 O ATOM 199 CG2 THR A 14 -11.545 -5.033 -4.903 1.00 1.90 C ATOM 0 H THR A 14 -10.417 -6.406 -2.025 1.00 0.85 H new ATOM 0 HA THR A 14 -9.620 -4.262 -3.940 1.00 0.90 H new ATOM 0 HB THR A 14 -12.082 -3.994 -3.596 1.00 1.16 H new ATOM 0 HG21 THR A 14 -12.532 -5.193 -5.337 1.00 1.90 H new ATOM 0 HG22 THR A 14 -11.095 -4.143 -5.343 1.00 1.90 H new ATOM 0 HG23 THR A 14 -10.914 -5.898 -5.108 1.00 1.90 H new ATOM 207 N THR A 15 -10.244 -2.541 -2.218 1.00 0.83 N ATOM 208 CA THR A 15 -10.434 -1.570 -1.153 1.00 1.00 C ATOM 209 C THR A 15 -10.901 -0.313 -1.544 1.00 0.86 C ATOM 210 O THR A 15 -10.399 0.210 -2.190 1.00 0.97 O ATOM 211 CB THR A 15 -9.291 -1.363 -0.534 1.00 1.33 C ATOM 212 OG1 THR A 15 -8.816 -1.352 -0.696 1.00 1.78 O ATOM 213 CG2 THR A 15 -8.959 -1.622 -0.088 1.00 2.12 C ATOM 0 H THR A 15 -9.814 -2.146 -3.054 1.00 0.83 H new ATOM 0 HA THR A 15 -11.203 -2.020 -0.526 1.00 1.00 H new ATOM 0 HB THR A 15 -10.098 -0.636 -0.448 1.00 1.33 H new ATOM 0 HG1 THR A 15 -8.664 -0.531 -1.209 1.00 1.78 H new ATOM 0 HG21 THR A 15 -8.045 -1.048 0.066 1.00 2.12 H new ATOM 0 HG22 THR A 15 -9.538 -1.636 0.835 1.00 2.12 H new ATOM 0 HG23 THR A 15 -8.703 -2.643 -0.371 1.00 2.12 H new ATOM 221 N GLY A 16 -11.858 0.177 -1.157 1.00 1.28 N ATOM 222 CA GLY A 16 -12.357 1.402 -1.505 1.00 1.49 C ATOM 223 C GLY A 16 -12.021 2.508 -0.625 1.00 1.28 C ATOM 224 O GLY A 16 -12.250 2.636 0.188 1.00 1.72 O ATOM 0 H GLY A 16 -12.453 -0.295 -0.476 1.00 1.28 H new ATOM 0 HA2 GLY A 16 -12.004 1.643 -2.508 1.00 1.49 H new ATOM 0 HA3 GLY A 16 -13.443 1.326 -1.560 1.00 1.49 H new ATOM 228 N CYS A 17 -11.475 3.309 -0.780 1.00 1.20 N ATOM 229 CA CYS A 17 -11.123 4.403 0.051 1.00 1.16 C ATOM 230 C CYS A 17 -11.935 5.364 0.118 1.00 1.64 C ATOM 231 O CYS A 17 -12.253 5.712 -0.541 1.00 2.25 O ATOM 232 CB CYS A 17 -10.109 4.832 -0.320 1.00 1.41 C ATOM 233 SG CYS A 17 -8.925 4.205 0.112 1.00 1.83 S ATOM 0 HA CYS A 17 -11.100 3.978 1.055 1.00 1.16 H new ATOM 0 HB2 CYS A 17 -10.118 4.813 -1.410 1.00 1.41 H new ATOM 0 HB3 CYS A 17 -10.060 5.879 -0.020 1.00 1.41 H new ATOM 0 HG CYS A 17 -8.275 3.748 -0.917 1.00 1.83 H new ATOM 238 N SER A 18 -12.274 5.796 0.910 1.00 1.89 N ATOM 239 CA SER A 18 -13.064 6.735 1.020 1.00 2.59 C ATOM 240 C SER A 18 -13.148 7.549 2.062 1.00 2.43 C ATOM 241 O SER A 18 -13.300 7.761 2.455 1.00 2.55 O ATOM 242 CB SER A 18 -13.922 6.094 0.782 1.00 3.54 C ATOM 243 OG SER A 18 -14.280 6.212 0.230 1.00 4.17 O ATOM 0 HA SER A 18 -12.816 7.623 0.438 1.00 2.59 H new ATOM 0 HB2 SER A 18 -13.556 5.069 0.720 1.00 3.54 H new ATOM 0 HB3 SER A 18 -14.606 6.137 1.629 1.00 3.54 H new ATOM 0 HG SER A 18 -13.688 6.537 -0.480 1.00 4.17 H new ATOM 249 N GLY A 19 -13.051 8.009 2.511 1.00 2.79 N ATOM 250 CA GLY A 19 -13.126 8.810 3.526 1.00 2.91 C ATOM 251 C GLY A 19 -12.484 9.690 3.567 1.00 2.22 C ATOM 252 O GLY A 19 -12.326 10.266 4.327 1.00 2.43 O ATOM 0 HA2 GLY A 19 -14.158 9.156 3.593 1.00 2.91 H new ATOM 0 HA3 GLY A 19 -12.929 8.221 4.421 1.00 2.91 H new ATOM 256 N GLY A 20 -12.114 9.797 2.756 1.00 1.81 N ATOM 257 CA GLY A 20 -11.481 10.639 2.750 1.00 1.80 C ATOM 258 C GLY A 20 -10.662 10.574 1.735 1.00 1.70 C ATOM 259 O GLY A 20 -10.514 11.307 1.337 1.00 2.16 O ATOM 0 HA2 GLY A 20 -12.075 11.551 2.691 1.00 1.80 H new ATOM 0 HA3 GLY A 20 -10.916 10.687 3.681 1.00 1.80 H new ATOM 263 N GLU A 21 -10.130 9.699 1.312 1.00 1.56 N ATOM 264 CA GLU A 21 -9.318 9.582 0.322 1.00 1.81 C ATOM 265 C GLU A 21 -9.685 9.468 -1.010 1.00 1.36 C ATOM 266 O GLU A 21 -10.612 9.030 -1.258 1.00 1.55 O ATOM 267 CB GLU A 21 -8.769 8.713 0.558 1.00 2.62 C ATOM 268 CG GLU A 21 -8.671 9.153 1.278 1.00 3.47 C ATOM 269 CD GLU A 21 -8.435 9.111 1.757 1.00 4.01 C ATOM 270 OE1 GLU A 21 -8.216 8.751 2.125 1.00 4.33 O ATOM 271 OE2 GLU A 21 -8.476 9.440 1.749 1.00 4.53 O ATOM 0 H GLU A 21 -10.270 8.787 1.746 1.00 1.56 H new ATOM 0 HA GLU A 21 -8.862 10.571 0.282 1.00 1.81 H new ATOM 0 HB2 GLU A 21 -9.323 7.776 0.619 1.00 2.62 H new ATOM 0 HB3 GLU A 21 -7.873 8.516 -0.030 1.00 2.62 H new ATOM 0 HG2 GLU A 21 -8.256 10.091 0.909 1.00 3.47 H new ATOM 0 HG3 GLU A 21 -9.706 9.351 1.558 1.00 3.47 H new ATOM 278 N THR A 22 -8.967 9.857 -1.868 1.00 1.06 N ATOM 279 CA THR A 22 -9.279 9.770 -3.182 1.00 0.85 C ATOM 280 C THR A 22 -8.159 9.436 -3.997 1.00 0.73 C ATOM 281 O THR A 22 -8.125 9.868 -4.965 1.00 1.03 O ATOM 282 CB THR A 22 -9.819 10.930 -3.605 1.00 1.20 C ATOM 283 OG1 THR A 22 -9.600 11.296 -3.455 1.00 2.21 O ATOM 284 CG2 THR A 22 -10.419 11.342 -3.507 1.00 1.71 C ATOM 0 H THR A 22 -8.060 10.287 -1.687 1.00 1.06 H new ATOM 0 HA THR A 22 -10.001 8.960 -3.282 1.00 0.85 H new ATOM 0 HB THR A 22 -9.899 10.335 -4.515 1.00 1.20 H new ATOM 0 HG1 THR A 22 -10.183 12.080 -3.530 1.00 2.21 H new ATOM 0 HG21 THR A 22 -10.352 12.236 -4.127 1.00 1.71 H new ATOM 0 HG22 THR A 22 -11.303 10.770 -3.789 1.00 1.71 H new ATOM 0 HG23 THR A 22 -10.494 11.632 -2.459 1.00 1.71 H new ATOM 292 N ASN A 23 -7.243 8.668 -3.618 1.00 0.76 N ATOM 293 CA ASN A 23 -6.130 8.309 -4.376 1.00 0.95 C ATOM 294 C ASN A 23 -5.596 6.936 -4.056 1.00 0.79 C ATOM 295 O ASN A 23 -5.889 6.366 -3.043 1.00 0.83 O ATOM 296 CB ASN A 23 -5.130 9.231 -4.144 1.00 1.45 C ATOM 297 CG ASN A 23 -5.476 10.226 -4.125 1.00 2.01 C ATOM 298 OD1 ASN A 23 -5.643 10.335 -3.987 1.00 2.55 O ATOM 299 ND2 ASN A 23 -5.589 10.964 -4.257 1.00 2.60 N ATOM 0 H ASN A 23 -7.246 8.235 -2.694 1.00 0.76 H new ATOM 0 HA ASN A 23 -6.446 8.292 -5.419 1.00 0.95 H new ATOM 0 HB2 ASN A 23 -4.649 9.003 -3.193 1.00 1.45 H new ATOM 0 HB3 ASN A 23 -4.369 9.133 -4.918 1.00 1.45 H new ATOM 0 HD21 ASN A 23 -6.278 11.480 -3.710 1.00 2.60 H new ATOM 0 HD22 ASN A 23 -5.052 11.441 -4.981 1.00 2.60 H new ATOM 306 N CYS A 24 -4.806 6.399 -4.904 1.00 0.69 N ATOM 307 CA CYS A 24 -4.256 5.067 -4.637 1.00 0.64 C ATOM 308 C CYS A 24 -2.747 5.136 -4.618 1.00 0.57 C ATOM 309 O CYS A 24 -2.158 6.001 -5.197 1.00 0.58 O ATOM 310 CB CYS A 24 -4.689 4.118 -5.708 1.00 0.77 C ATOM 311 SG CYS A 24 -6.216 3.725 -5.526 1.00 1.35 S ATOM 0 H CYS A 24 -4.511 6.826 -5.782 1.00 0.69 H new ATOM 0 HA CYS A 24 -4.620 4.718 -3.671 1.00 0.64 H new ATOM 0 HB2 CYS A 24 -4.540 4.574 -6.687 1.00 0.77 H new ATOM 0 HB3 CYS A 24 -4.071 3.221 -5.677 1.00 0.77 H new ATOM 0 HG CYS A 24 -6.315 2.753 -4.668 1.00 1.35 H new ATOM 316 N TYR A 25 -2.112 4.240 -3.954 1.00 0.61 N ATOM 317 CA TYR A 25 -0.640 4.280 -3.913 1.00 0.65 C ATOM 318 C TYR A 25 -0.066 2.902 -3.722 1.00 0.60 C ATOM 319 O TYR A 25 -0.730 2.017 -3.437 1.00 0.84 O ATOM 320 CB TYR A 25 -0.196 5.164 -2.802 1.00 0.87 C ATOM 321 CG TYR A 25 0.306 5.067 -1.882 1.00 0.90 C ATOM 322 CD1 TYR A 25 0.702 4.963 -1.379 1.00 1.65 C ATOM 323 CD2 TYR A 25 0.379 5.089 -1.531 1.00 1.85 C ATOM 324 CE1 TYR A 25 1.171 4.877 -0.525 1.00 2.36 C ATOM 325 CE2 TYR A 25 0.849 5.004 -0.678 1.00 2.62 C ATOM 326 CZ TYR A 25 1.245 4.899 -0.175 1.00 2.67 C ATOM 327 OH TYR A 25 1.708 4.815 0.665 1.00 3.63 O ATOM 0 H TYR A 25 -2.545 3.477 -3.434 1.00 0.61 H new ATOM 0 HA TYR A 25 -0.281 4.672 -4.865 1.00 0.65 H new ATOM 0 HB2 TYR A 25 0.410 5.906 -3.322 1.00 0.87 H new ATOM 0 HB3 TYR A 25 -1.123 5.657 -2.511 1.00 0.87 H new ATOM 0 HD1 TYR A 25 1.494 4.525 -1.969 1.00 1.65 H new ATOM 0 HD2 TYR A 25 -0.525 5.572 -1.190 1.00 1.85 H new ATOM 0 HE1 TYR A 25 2.070 4.385 -0.866 1.00 2.36 H new ATOM 0 HE2 TYR A 25 0.065 5.457 -0.090 1.00 2.62 H new ATOM 337 N LYS A 26 1.168 2.719 -3.876 1.00 0.54 N ATOM 338 CA LYS A 26 1.802 1.410 -3.702 1.00 0.58 C ATOM 339 C LYS A 26 3.115 1.579 -2.975 1.00 0.55 C ATOM 340 O LYS A 26 3.953 2.318 -3.380 1.00 0.69 O ATOM 341 CB LYS A 26 2.052 0.792 -5.033 1.00 0.84 C ATOM 342 CG LYS A 26 2.634 0.117 -5.321 1.00 1.26 C ATOM 343 CD LYS A 26 3.065 -0.540 -6.080 1.00 1.67 C ATOM 344 CE LYS A 26 3.457 -0.860 -6.614 1.00 2.08 C ATOM 345 NZ LYS A 26 3.805 -1.529 -7.017 1.00 2.84 N ATOM 0 H LYS A 26 1.818 3.462 -4.132 1.00 0.54 H new ATOM 0 HA LYS A 26 1.142 0.765 -3.122 1.00 0.58 H new ATOM 0 HB2 LYS A 26 1.069 0.438 -5.344 1.00 0.84 H new ATOM 0 HB3 LYS A 26 2.302 1.640 -5.671 1.00 0.84 H new ATOM 0 HG2 LYS A 26 3.563 0.553 -4.954 1.00 1.26 H new ATOM 0 HG3 LYS A 26 2.338 -0.652 -4.607 1.00 1.26 H new ATOM 0 HD2 LYS A 26 3.196 -1.372 -5.388 1.00 1.67 H new ATOM 0 HD3 LYS A 26 2.113 -0.696 -6.588 1.00 1.67 H new ATOM 0 HE2 LYS A 26 2.912 -0.447 -7.462 1.00 2.08 H new ATOM 0 HE3 LYS A 26 4.366 -0.269 -6.501 1.00 2.08 H new ATOM 0 HZ1 LYS A 26 4.668 -1.226 -7.512 1.00 2.84 H new ATOM 0 HZ2 LYS A 26 4.045 -2.266 -6.323 1.00 2.84 H new ATOM 0 HZ3 LYS A 26 3.126 -1.910 -7.707 1.00 2.84 H new ATOM 359 N LYS A 27 3.303 0.913 -1.898 1.00 0.52 N ATOM 360 CA LYS A 27 4.564 1.058 -1.152 1.00 0.61 C ATOM 361 C LYS A 27 5.203 -0.289 -0.899 1.00 0.53 C ATOM 362 O LYS A 27 4.551 -1.265 -0.696 1.00 0.54 O ATOM 363 CB LYS A 27 4.290 1.726 0.155 1.00 0.78 C ATOM 364 CG LYS A 27 4.268 2.380 0.556 1.00 1.50 C ATOM 365 CD LYS A 27 3.725 2.790 1.522 1.00 1.82 C ATOM 366 CE LYS A 27 3.359 3.088 2.347 1.00 1.74 C ATOM 367 NZ LYS A 27 2.998 3.896 2.829 1.00 2.40 N ATOM 0 H LYS A 27 2.631 0.263 -1.491 1.00 0.52 H new ATOM 0 HA LYS A 27 5.250 1.660 -1.748 1.00 0.61 H new ATOM 0 HB2 LYS A 27 3.274 1.372 0.330 1.00 0.78 H new ATOM 0 HB3 LYS A 27 4.947 1.141 0.799 1.00 0.78 H new ATOM 0 HG2 LYS A 27 5.320 2.550 0.787 1.00 1.50 H new ATOM 0 HG3 LYS A 27 3.985 3.111 -0.201 1.00 1.50 H new ATOM 0 HD2 LYS A 27 3.632 3.785 1.086 1.00 1.82 H new ATOM 0 HD3 LYS A 27 2.812 2.248 1.277 1.00 1.82 H new ATOM 0 HE2 LYS A 27 2.526 2.395 2.461 1.00 1.74 H new ATOM 0 HE3 LYS A 27 4.137 2.769 3.041 1.00 1.74 H new ATOM 0 HZ1 LYS A 27 2.415 3.589 3.634 1.00 2.40 H new ATOM 0 HZ2 LYS A 27 3.789 4.475 3.176 1.00 2.40 H new ATOM 0 HZ3 LYS A 27 2.417 4.459 2.176 1.00 2.40 H new ATOM 381 N ARG A 28 6.480 -0.350 -0.912 1.00 0.58 N ATOM 382 CA ARG A 28 7.160 -1.632 -0.673 1.00 0.58 C ATOM 383 C ARG A 28 8.550 -1.386 -0.123 1.00 0.55 C ATOM 384 O ARG A 28 9.157 -0.384 -0.381 1.00 0.65 O ATOM 385 CB ARG A 28 7.224 -2.399 -1.972 1.00 0.68 C ATOM 386 CG ARG A 28 8.308 -2.879 -2.290 1.00 1.09 C ATOM 387 CD ARG A 28 8.673 -3.609 -3.204 1.00 1.37 C ATOM 388 NE ARG A 28 8.904 -3.816 -3.900 1.00 1.88 N ATOM 389 CZ ARG A 28 9.079 -4.003 -4.908 1.00 2.38 C ATOM 390 NH1 ARG A 28 8.835 -4.099 -5.337 1.00 3.08 N ATOM 391 NH2 ARG A 28 9.499 -4.091 -5.487 1.00 2.70 N ATOM 0 H ARG A 28 7.098 0.444 -1.080 1.00 0.58 H new ATOM 0 HA ARG A 28 6.606 -2.217 0.061 1.00 0.58 H new ATOM 0 HB2 ARG A 28 6.498 -3.210 -1.921 1.00 0.68 H new ATOM 0 HB3 ARG A 28 6.902 -1.733 -2.773 1.00 0.68 H new ATOM 0 HG2 ARG A 28 8.955 -2.007 -2.385 1.00 1.09 H new ATOM 0 HG3 ARG A 28 8.623 -3.414 -1.394 1.00 1.09 H new ATOM 0 HD2 ARG A 28 9.498 -4.073 -2.663 1.00 1.37 H new ATOM 0 HD3 ARG A 28 7.829 -4.297 -3.150 1.00 1.37 H new ATOM 0 HE ARG A 28 9.702 -4.359 -3.570 1.00 1.88 H new ATOM 0 HH11 ARG A 28 7.816 -4.153 -5.343 1.00 3.08 H new ATOM 0 HH12 ARG A 28 9.359 -4.240 -6.201 1.00 3.08 H new ATOM 0 HH21 ARG A 28 10.512 -4.012 -5.399 1.00 2.70 H new ATOM 0 HH22 ARG A 28 9.080 -4.294 -6.395 1.00 2.70 H new ATOM 405 N TRP A 29 9.046 -2.289 0.651 1.00 0.49 N ATOM 406 CA TRP A 29 10.384 -2.119 1.249 1.00 0.52 C ATOM 407 C TRP A 29 10.927 -3.476 1.675 1.00 0.55 C ATOM 408 O TRP A 29 10.388 -4.433 1.542 1.00 0.49 O ATOM 409 CB TRP A 29 10.269 -1.218 2.458 1.00 0.56 C ATOM 410 CG TRP A 29 8.955 -1.283 2.972 1.00 0.86 C ATOM 411 CD1 TRP A 29 8.467 -2.277 3.194 1.00 1.48 C ATOM 412 CD2 TRP A 29 7.952 -0.345 3.312 1.00 0.83 C ATOM 413 NE1 TRP A 29 7.235 -2.007 3.667 1.00 1.74 N ATOM 414 CE2 TRP A 29 6.874 -0.827 3.757 1.00 1.30 C ATOM 415 CE3 TRP A 29 7.879 0.864 3.284 1.00 0.88 C ATOM 416 CZ2 TRP A 29 5.761 -0.130 4.163 1.00 1.38 C ATOM 417 CZ3 TRP A 29 6.761 1.568 3.689 1.00 1.09 C ATOM 418 CH2 TRP A 29 5.705 1.073 4.129 1.00 1.14 C ATOM 0 H TRP A 29 8.572 -3.157 0.901 1.00 0.49 H new ATOM 0 HA TRP A 29 11.062 -1.675 0.520 1.00 0.52 H new ATOM 0 HB2 TRP A 29 10.985 -1.523 3.221 1.00 0.56 H new ATOM 0 HB3 TRP A 29 10.513 -0.192 2.184 1.00 0.56 H new ATOM 0 HD1 TRP A 29 8.904 -3.255 3.054 1.00 1.48 H new ATOM 0 HE1 TRP A 29 6.610 -2.763 3.946 1.00 1.74 H new ATOM 0 HE3 TRP A 29 8.732 1.420 2.924 1.00 0.88 H new ATOM 0 HZ2 TRP A 29 4.906 -0.681 4.526 1.00 1.38 H new ATOM 0 HZ3 TRP A 29 6.806 2.645 3.618 1.00 1.09 H new ATOM 0 HH2 TRP A 29 4.847 1.650 4.441 1.00 1.14 H new ATOM 429 N ARG A 30 11.988 -3.563 2.191 1.00 1.01 N ATOM 430 CA ARG A 30 12.563 -4.854 2.631 1.00 1.10 C ATOM 431 C ARG A 30 13.178 -4.741 3.884 1.00 1.42 C ATOM 432 O ARG A 30 14.079 -4.178 4.017 1.00 1.82 O ATOM 433 CB ARG A 30 13.520 -5.302 1.727 1.00 1.52 C ATOM 434 CG ARG A 30 14.064 -4.928 1.327 1.00 2.05 C ATOM 435 CD ARG A 30 15.040 -5.221 1.216 1.00 2.91 C ATOM 436 NE ARG A 30 15.501 -4.942 0.774 1.00 3.44 N ATOM 437 CZ ARG A 30 16.213 -5.212 0.801 1.00 3.98 C ATOM 438 NH1 ARG A 30 16.526 -5.755 0.971 1.00 4.42 N ATOM 439 NH2 ARG A 30 16.611 -4.937 0.656 1.00 4.48 N ATOM 0 H ARG A 30 12.590 -2.760 2.374 1.00 1.01 H new ATOM 0 HA ARG A 30 11.735 -5.561 2.690 1.00 1.10 H new ATOM 0 HB2 ARG A 30 14.073 -6.061 2.281 1.00 1.52 H new ATOM 0 HB3 ARG A 30 12.941 -5.822 0.964 1.00 1.52 H new ATOM 0 HG2 ARG A 30 13.670 -4.829 0.316 1.00 2.05 H new ATOM 0 HG3 ARG A 30 14.105 -3.925 1.752 1.00 2.05 H new ATOM 0 HD2 ARG A 30 15.489 -5.134 2.205 1.00 2.91 H new ATOM 0 HD3 ARG A 30 15.004 -6.283 0.974 1.00 2.91 H new ATOM 0 HE ARG A 30 15.235 -4.206 0.121 1.00 3.44 H new ATOM 0 HH11 ARG A 30 16.003 -6.556 1.324 1.00 4.42 H new ATOM 0 HH12 ARG A 30 17.541 -5.807 0.885 1.00 4.42 H new ATOM 0 HH21 ARG A 30 16.476 -3.986 0.313 1.00 4.48 H new ATOM 0 HH22 ARG A 30 17.550 -5.333 0.706 1.00 4.48 H new ATOM 453 N ASP A 31 12.698 -5.270 4.805 1.00 1.51 N ATOM 454 CA ASP A 31 13.258 -5.187 6.047 1.00 2.01 C ATOM 455 C ASP A 31 13.196 -6.429 6.671 1.00 2.35 C ATOM 456 O ASP A 31 12.766 -7.075 6.346 1.00 2.58 O ATOM 457 CB ASP A 31 12.639 -4.238 6.774 1.00 2.25 C ATOM 458 CG ASP A 31 12.924 -3.309 6.854 1.00 2.63 C ATOM 459 OD1 ASP A 31 13.162 -3.070 6.626 1.00 3.21 O ATOM 460 OD2 ASP A 31 12.901 -2.852 7.142 1.00 2.91 O ATOM 0 H ASP A 31 11.843 -5.824 4.763 1.00 1.51 H new ATOM 0 HA ASP A 31 14.306 -4.902 5.957 1.00 2.01 H new ATOM 0 HB2 ASP A 31 11.614 -4.203 6.405 1.00 2.25 H new ATOM 0 HB3 ASP A 31 12.598 -4.624 7.792 1.00 2.25 H new ATOM 465 N HIS A 32 13.623 -6.761 7.565 1.00 2.70 N ATOM 466 CA HIS A 32 13.589 -7.958 8.219 1.00 3.09 C ATOM 467 C HIS A 32 13.484 -9.034 7.922 1.00 2.38 C ATOM 468 O HIS A 32 13.861 -9.694 8.259 1.00 2.56 O ATOM 469 CB HIS A 32 13.004 -7.901 8.716 1.00 4.03 C ATOM 470 CG HIS A 32 12.857 -8.104 9.698 1.00 4.36 C ATOM 471 ND1 HIS A 32 12.766 -8.320 10.222 1.00 4.97 N ATOM 472 CD2 HIS A 32 12.785 -8.125 10.260 1.00 4.61 C ATOM 473 CE1 HIS A 32 12.646 -8.461 11.059 1.00 5.37 C ATOM 474 NE2 HIS A 32 12.652 -8.351 11.119 1.00 5.21 N ATOM 0 HA HIS A 32 14.671 -7.947 8.348 1.00 3.09 H new ATOM 0 HB2 HIS A 32 12.725 -6.850 8.642 1.00 4.03 H new ATOM 0 HB3 HIS A 32 12.216 -8.476 8.229 1.00 4.03 H new ATOM 0 HD2 HIS A 32 12.889 -7.064 10.432 1.00 4.61 H new ATOM 0 HE1 HIS A 32 12.473 -9.423 11.519 1.00 5.37 H new ATOM 0 HE2 HIS A 32 12.587 -7.944 12.052 1.00 5.21 H new ATOM 482 N ARG A 33 12.978 -9.216 7.291 1.00 2.03 N ATOM 483 CA ARG A 33 12.854 -10.247 6.970 1.00 1.84 C ATOM 484 C ARG A 33 13.116 -9.883 5.959 1.00 1.94 C ATOM 485 O ARG A 33 13.624 -10.403 5.876 1.00 2.58 O ATOM 486 CB ARG A 33 11.948 -10.712 7.038 1.00 2.56 C ATOM 487 CG ARG A 33 11.745 -10.880 7.561 1.00 3.28 C ATOM 488 CD ARG A 33 11.232 -11.608 7.739 1.00 3.86 C ATOM 489 NE ARG A 33 10.778 -11.879 7.982 1.00 4.45 N ATOM 490 CZ ARG A 33 10.470 -12.561 8.070 1.00 5.00 C ATOM 491 NH1 ARG A 33 10.154 -12.974 7.887 1.00 5.39 N ATOM 492 NH2 ARG A 33 10.476 -12.828 8.340 1.00 5.50 N ATOM 0 HA ARG A 33 13.373 -11.043 7.504 1.00 1.84 H new ATOM 0 HB2 ARG A 33 11.206 -10.044 6.601 1.00 2.56 H new ATOM 0 HB3 ARG A 33 11.990 -11.599 6.406 1.00 2.56 H new ATOM 0 HG2 ARG A 33 12.626 -10.985 8.194 1.00 3.28 H new ATOM 0 HG3 ARG A 33 11.180 -10.028 7.940 1.00 3.28 H new ATOM 0 HD2 ARG A 33 11.058 -11.921 6.710 1.00 3.86 H new ATOM 0 HD3 ARG A 33 12.018 -12.249 8.139 1.00 3.86 H new ATOM 0 HE ARG A 33 10.194 -11.189 8.455 1.00 4.45 H new ATOM 0 HH11 ARG A 33 9.695 -12.901 6.979 1.00 5.39 H new ATOM 0 HH12 ARG A 33 10.029 -13.811 8.456 1.00 5.39 H new ATOM 0 HH21 ARG A 33 11.013 -12.678 9.194 1.00 5.50 H new ATOM 0 HH22 ARG A 33 9.955 -13.695 8.211 1.00 5.50 H new ATOM 506 N GLY A 34 12.776 -8.991 5.189 1.00 1.75 N ATOM 507 CA GLY A 34 13.006 -8.592 4.184 1.00 2.29 C ATOM 508 C GLY A 34 12.121 -8.311 3.124 1.00 2.05 C ATOM 509 O GLY A 34 12.180 -8.086 2.604 1.00 2.55 O ATOM 0 H GLY A 34 12.036 -8.390 5.552 1.00 1.75 H new ATOM 0 HA2 GLY A 34 13.531 -7.654 4.368 1.00 2.29 H new ATOM 0 HA3 GLY A 34 13.733 -9.288 3.765 1.00 2.29 H new ATOM 513 N TYR A 35 11.300 -8.322 2.797 1.00 1.80 N ATOM 514 CA TYR A 35 10.414 -8.057 1.769 1.00 1.62 C ATOM 515 C TYR A 35 9.050 -7.740 2.267 1.00 1.46 C ATOM 516 O TYR A 35 8.407 -8.534 2.851 1.00 1.63 O ATOM 517 CB TYR A 35 10.384 -9.177 0.950 1.00 1.91 C ATOM 518 CG TYR A 35 10.654 -9.909 0.756 1.00 2.25 C ATOM 519 CD1 TYR A 35 11.168 -9.849 0.595 1.00 3.05 C ATOM 520 CD2 TYR A 35 10.389 -10.649 0.735 1.00 2.58 C ATOM 521 CE1 TYR A 35 11.418 -10.527 0.415 1.00 3.90 C ATOM 522 CE2 TYR A 35 10.639 -11.329 0.554 1.00 3.46 C ATOM 523 CZ TYR A 35 11.154 -11.269 0.393 1.00 4.04 C ATOM 524 OH TYR A 35 11.399 -11.939 0.216 1.00 5.10 O ATOM 0 HA TYR A 35 10.749 -7.176 1.221 1.00 1.62 H new ATOM 0 HB2 TYR A 35 9.321 -9.407 1.023 1.00 1.91 H new ATOM 0 HB3 TYR A 35 10.538 -8.684 -0.010 1.00 1.91 H new ATOM 0 HD1 TYR A 35 11.723 -8.924 0.545 1.00 3.05 H new ATOM 0 HD2 TYR A 35 9.362 -10.696 1.065 1.00 2.58 H new ATOM 0 HE1 TYR A 35 12.446 -10.479 0.087 1.00 3.90 H new ATOM 0 HE2 TYR A 35 10.083 -12.254 0.603 1.00 3.46 H new ATOM 534 N ARG A 36 8.599 -6.585 2.036 1.00 1.21 N ATOM 535 CA ARG A 36 7.275 -6.220 2.491 1.00 1.16 C ATOM 536 C ARG A 36 6.607 -5.322 1.481 1.00 0.95 C ATOM 537 O ARG A 36 7.121 -4.330 1.137 1.00 0.79 O ATOM 538 CB ARG A 36 7.402 -5.520 3.786 1.00 1.23 C ATOM 539 CG ARG A 36 6.979 -6.119 4.770 1.00 1.63 C ATOM 540 CD ARG A 36 6.327 -6.127 5.328 1.00 2.14 C ATOM 541 NE ARG A 36 5.890 -6.584 5.844 1.00 2.77 N ATOM 542 CZ ARG A 36 5.091 -6.606 6.173 1.00 3.41 C ATOM 543 NH1 ARG A 36 4.856 -6.225 6.196 1.00 3.85 N ATOM 544 NH2 ARG A 36 4.527 -7.009 6.480 1.00 3.98 N ATOM 0 H ARG A 36 9.103 -5.853 1.536 1.00 1.21 H new ATOM 0 HA ARG A 36 6.664 -7.115 2.609 1.00 1.16 H new ATOM 0 HB2 ARG A 36 8.455 -5.292 3.950 1.00 1.23 H new ATOM 0 HB3 ARG A 36 6.877 -4.567 3.713 1.00 1.23 H new ATOM 0 HG2 ARG A 36 6.951 -7.143 4.398 1.00 1.63 H new ATOM 0 HG3 ARG A 36 7.833 -6.048 5.444 1.00 1.63 H new ATOM 0 HD2 ARG A 36 6.635 -5.323 5.996 1.00 2.14 H new ATOM 0 HD3 ARG A 36 5.530 -5.731 4.699 1.00 2.14 H new ATOM 0 HE ARG A 36 6.451 -7.355 6.207 1.00 2.77 H new ATOM 0 HH11 ARG A 36 5.266 -5.352 5.863 1.00 3.85 H new ATOM 0 HH12 ARG A 36 3.911 -6.231 6.581 1.00 3.85 H new ATOM 0 HH21 ARG A 36 4.639 -8.012 6.628 1.00 3.98 H new ATOM 0 HH22 ARG A 36 3.656 -6.548 6.745 1.00 3.98 H new ATOM 558 N THR A 37 5.471 -5.664 0.998 1.00 1.04 N ATOM 559 CA THR A 37 4.781 -4.830 0.004 1.00 0.89 C ATOM 560 C THR A 37 3.353 -4.579 0.432 1.00 0.81 C ATOM 561 O THR A 37 2.726 -5.419 0.978 1.00 0.86 O ATOM 562 CB THR A 37 4.779 -5.538 -1.318 1.00 0.99 C ATOM 563 OG1 THR A 37 3.999 -6.672 -1.267 1.00 1.09 O ATOM 564 CG2 THR A 37 6.156 -5.924 -1.675 1.00 1.20 C ATOM 0 H THR A 37 4.972 -6.515 1.257 1.00 1.04 H new ATOM 0 HA THR A 37 5.301 -3.876 -0.081 1.00 0.89 H new ATOM 0 HB THR A 37 4.370 -4.859 -2.067 1.00 0.99 H new ATOM 0 HG1 THR A 37 3.066 -6.436 -1.454 1.00 1.09 H new ATOM 0 HG21 THR A 37 6.152 -6.438 -2.636 1.00 1.20 H new ATOM 0 HG22 THR A 37 6.778 -5.031 -1.744 1.00 1.20 H new ATOM 0 HG23 THR A 37 6.558 -6.588 -0.910 1.00 1.20 H new ATOM 572 N GLU A 38 2.835 -3.430 0.184 1.00 0.80 N ATOM 573 CA GLU A 38 1.447 -3.122 0.569 1.00 0.79 C ATOM 574 C GLU A 38 0.847 -2.148 -0.404 1.00 0.72 C ATOM 575 O GLU A 38 1.502 -1.253 -0.882 1.00 0.73 O ATOM 576 CB GLU A 38 1.442 -2.526 1.931 1.00 0.98 C ATOM 577 CG GLU A 38 1.239 -2.839 2.727 1.00 1.59 C ATOM 578 CD GLU A 38 1.221 -2.483 3.734 1.00 2.03 C ATOM 579 OE1 GLU A 38 1.594 -2.225 3.972 1.00 2.56 O ATOM 580 OE2 GLU A 38 0.833 -2.475 4.250 1.00 2.48 O ATOM 0 H GLU A 38 3.327 -2.668 -0.282 1.00 0.80 H new ATOM 0 HA GLU A 38 0.858 -4.039 0.562 1.00 0.79 H new ATOM 0 HB2 GLU A 38 2.460 -2.157 2.053 1.00 0.98 H new ATOM 0 HB3 GLU A 38 0.797 -1.654 1.827 1.00 0.98 H new ATOM 0 HG2 GLU A 38 0.218 -3.194 2.586 1.00 1.59 H new ATOM 0 HG3 GLU A 38 1.876 -3.721 2.801 1.00 1.59 H new ATOM 587 N ARG A 39 -0.394 -2.316 -0.704 1.00 0.75 N ATOM 588 CA ARG A 39 -1.036 -1.402 -1.646 1.00 0.85 C ATOM 589 C ARG A 39 -2.468 -1.134 -1.223 1.00 0.88 C ATOM 590 O ARG A 39 -3.333 -1.838 -1.525 1.00 1.14 O ATOM 591 CB ARG A 39 -1.043 -2.018 -3.006 1.00 0.93 C ATOM 592 CG ARG A 39 -0.397 -1.946 -3.669 1.00 1.40 C ATOM 593 CD ARG A 39 -0.210 -2.474 -4.116 1.00 2.41 C ATOM 594 NE ARG A 39 0.070 -2.544 -4.684 1.00 3.06 N ATOM 595 CZ ARG A 39 0.147 -3.054 -4.969 1.00 3.85 C ATOM 596 NH1 ARG A 39 0.577 -3.667 -4.850 1.00 4.33 N ATOM 597 NH2 ARG A 39 -0.206 -2.955 -5.373 1.00 4.51 N ATOM 0 H ARG A 39 -0.992 -3.054 -0.332 1.00 0.75 H new ATOM 0 HA ARG A 39 -0.481 -0.464 -1.660 1.00 0.85 H new ATOM 0 HB2 ARG A 39 -1.155 -3.088 -2.833 1.00 0.93 H new ATOM 0 HB3 ARG A 39 -1.967 -1.672 -3.470 1.00 0.93 H new ATOM 0 HG2 ARG A 39 -0.706 -1.113 -4.300 1.00 1.40 H new ATOM 0 HG3 ARG A 39 0.519 -1.641 -3.164 1.00 1.40 H new ATOM 0 HD2 ARG A 39 0.407 -3.106 -3.478 1.00 2.41 H new ATOM 0 HD3 ARG A 39 -1.156 -2.996 -4.262 1.00 2.41 H new ATOM 0 HE ARG A 39 0.415 -1.699 -5.140 1.00 3.06 H new ATOM 0 HH11 ARG A 39 1.193 -3.708 -4.038 1.00 4.33 H new ATOM 0 HH12 ARG A 39 0.539 -4.451 -5.502 1.00 4.33 H new ATOM 0 HH21 ARG A 39 -0.719 -2.074 -5.397 1.00 4.51 H new ATOM 0 HH22 ARG A 39 -0.353 -3.651 -6.104 1.00 4.51 H new ATOM 611 N GLY A 40 -2.729 -0.119 -0.529 1.00 0.74 N ATOM 612 CA GLY A 40 -4.108 0.193 -0.093 1.00 0.80 C ATOM 613 C GLY A 40 -4.510 1.560 -0.593 1.00 0.88 C ATOM 614 O GLY A 40 -4.449 1.919 -1.290 1.00 1.70 O ATOM 0 H GLY A 40 -2.028 0.554 -0.219 1.00 0.74 H new ATOM 0 HA2 GLY A 40 -4.798 -0.560 -0.474 1.00 0.80 H new ATOM 0 HA3 GLY A 40 -4.170 0.162 0.995 1.00 0.80 H new ATOM 618 N CYS A 41 -4.922 2.325 -0.243 1.00 0.58 N ATOM 619 CA CYS A 41 -5.327 3.666 -0.704 1.00 0.62 C ATOM 620 C CYS A 41 -4.497 4.724 -0.018 1.00 0.61 C ATOM 621 O CYS A 41 -4.027 4.570 1.039 1.00 0.78 O ATOM 622 CB CYS A 41 -6.785 3.878 -0.384 1.00 0.81 C ATOM 623 SG CYS A 41 -7.587 3.772 -0.209 1.00 1.32 S ATOM 0 HA CYS A 41 -5.170 3.741 -1.780 1.00 0.62 H new ATOM 0 HB2 CYS A 41 -6.593 4.522 0.474 1.00 0.81 H new ATOM 0 HB3 CYS A 41 -6.968 4.530 -1.238 1.00 0.81 H new ATOM 0 HG CYS A 41 -8.124 4.921 0.078 1.00 1.32 H new ATOM 628 N GLY A 42 -4.313 5.799 -0.610 1.00 0.67 N ATOM 629 CA GLY A 42 -3.513 6.864 0.012 1.00 0.80 C ATOM 630 C GLY A 42 -2.616 7.521 -0.995 1.00 0.69 C ATOM 631 O GLY A 42 -2.826 7.471 -2.042 1.00 0.90 O ATOM 0 H GLY A 42 -4.684 6.022 -1.534 1.00 0.67 H new ATOM 0 HA2 GLY A 42 -4.174 7.608 0.456 1.00 0.80 H new ATOM 0 HA3 GLY A 42 -2.913 6.448 0.821 1.00 0.80 H new ATOM 635 N CYS A 43 -1.615 8.132 -0.683 1.00 0.81 N ATOM 636 CA CYS A 43 -0.700 8.789 -1.620 1.00 0.75 C ATOM 637 C CYS A 43 0.261 9.675 -0.866 1.00 0.86 C ATOM 638 O CYS A 43 0.765 10.279 -1.102 1.00 1.43 O ATOM 639 CB CYS A 43 -1.476 9.617 -2.593 1.00 0.82 C ATOM 640 SG CYS A 43 -0.891 9.433 -4.038 1.00 1.28 S ATOM 0 H CYS A 43 -1.325 8.238 0.289 1.00 0.81 H new ATOM 0 HA CYS A 43 -0.141 8.024 -2.159 1.00 0.75 H new ATOM 0 HB2 CYS A 43 -2.526 9.324 -2.576 1.00 0.82 H new ATOM 0 HB3 CYS A 43 -1.433 10.667 -2.305 1.00 0.82 H new ATOM 0 HG CYS A 43 -0.682 8.170 -4.264 1.00 1.28 H new ATOM 645 N PRO A 44 0.488 9.725 0.021 1.00 1.12 N ATOM 646 CA PRO A 44 1.394 10.523 0.828 1.00 1.29 C ATOM 647 C PRO A 44 2.415 10.407 0.893 1.00 1.21 C ATOM 648 O PRO A 44 2.193 10.106 0.612 1.00 1.95 O ATOM 649 CB PRO A 44 1.159 10.437 1.698 1.00 2.32 C ATOM 650 CG PRO A 44 0.387 9.390 1.402 1.00 2.77 C ATOM 651 CD PRO A 44 -0.133 8.990 0.306 1.00 1.95 C ATOM 0 HA PRO A 44 1.263 11.443 0.259 1.00 1.29 H new ATOM 0 HB2 PRO A 44 1.986 10.217 2.374 1.00 2.32 H new ATOM 0 HB3 PRO A 44 0.627 11.293 2.113 1.00 2.32 H new ATOM 0 HG2 PRO A 44 0.964 8.532 1.747 1.00 2.77 H new ATOM 0 HG3 PRO A 44 -0.465 9.493 2.075 1.00 2.77 H new ATOM 0 HD2 PRO A 44 0.091 7.976 -0.025 1.00 1.95 H new ATOM 0 HD3 PRO A 44 -1.203 9.142 0.164 1.00 1.95 H new ATOM 659 N SER A 45 3.535 10.640 1.258 1.00 1.21 N ATOM 660 CA SER A 45 4.573 10.541 1.337 1.00 1.79 C ATOM 661 C SER A 45 5.756 10.556 1.632 1.00 1.75 C ATOM 662 O SER A 45 6.161 10.606 1.782 1.00 2.63 O ATOM 663 CB SER A 45 4.263 10.616 1.129 1.00 2.73 C ATOM 664 OG SER A 45 4.378 10.602 1.597 1.00 3.41 O ATOM 0 HA SER A 45 5.515 10.199 1.765 1.00 1.79 H new ATOM 0 HB2 SER A 45 4.121 11.541 0.570 1.00 2.73 H new ATOM 0 HB3 SER A 45 3.671 9.848 0.630 1.00 2.73 H new ATOM 670 N VAL A 46 6.299 10.520 1.716 1.00 1.50 N ATOM 671 CA VAL A 46 7.430 10.529 1.995 1.00 2.06 C ATOM 672 C VAL A 46 8.352 9.623 2.225 1.00 1.77 C ATOM 673 O VAL A 46 8.132 9.168 2.614 1.00 1.88 O ATOM 674 CB VAL A 46 7.121 11.110 2.587 1.00 2.76 C ATOM 675 CG1 VAL A 46 7.795 10.932 3.447 1.00 3.05 C ATOM 676 CG2 VAL A 46 7.419 11.867 2.360 1.00 3.72 C ATOM 0 HA VAL A 46 8.208 10.581 1.234 1.00 2.06 H new ATOM 0 HB VAL A 46 6.041 11.045 2.719 1.00 2.76 H new ATOM 0 HG11 VAL A 46 7.522 11.596 4.267 1.00 3.05 H new ATOM 0 HG12 VAL A 46 7.703 9.896 3.773 1.00 3.05 H new ATOM 0 HG13 VAL A 46 8.825 11.129 3.149 1.00 3.05 H new ATOM 0 HG21 VAL A 46 7.065 12.623 3.061 1.00 3.72 H new ATOM 0 HG22 VAL A 46 8.509 11.846 2.368 1.00 3.72 H new ATOM 0 HG23 VAL A 46 7.068 12.110 1.357 1.00 3.72 H new ATOM 686 N LYS A 47 9.381 9.361 1.980 1.00 2.01 N ATOM 687 CA LYS A 47 10.320 8.486 2.179 1.00 1.95 C ATOM 688 C LYS A 47 11.479 8.546 1.449 1.00 1.68 C ATOM 689 O LYS A 47 11.650 9.261 0.930 1.00 2.06 O ATOM 690 CB LYS A 47 9.851 7.452 2.051 1.00 2.43 C ATOM 691 CG LYS A 47 9.896 7.642 2.652 1.00 3.58 C ATOM 692 CD LYS A 47 9.851 7.096 2.702 1.00 4.44 C ATOM 693 CE LYS A 47 9.855 7.286 3.188 1.00 5.51 C ATOM 694 NZ LYS A 47 9.488 7.021 3.517 1.00 6.35 N ATOM 0 HA LYS A 47 10.682 8.721 3.180 1.00 1.95 H new ATOM 0 HB2 LYS A 47 8.871 7.353 1.584 1.00 2.43 H new ATOM 0 HB3 LYS A 47 10.459 6.619 1.697 1.00 2.43 H new ATOM 0 HG2 LYS A 47 10.832 8.104 2.968 1.00 3.58 H new ATOM 0 HG3 LYS A 47 9.088 8.255 3.051 1.00 3.58 H new ATOM 0 HD2 LYS A 47 8.942 6.616 2.341 1.00 4.44 H new ATOM 0 HD3 LYS A 47 10.688 6.476 2.381 1.00 4.44 H new ATOM 0 HE2 LYS A 47 10.856 7.189 3.608 1.00 5.51 H new ATOM 0 HE3 LYS A 47 9.620 8.350 3.165 1.00 5.51 H new ATOM 0 HZ1 LYS A 47 8.579 7.525 3.499 1.00 6.35 H new ATOM 0 HZ3 LYS A 47 9.851 6.995 4.491 1.00 6.35 H new ATOM 708 N ASN A 48 12.275 7.798 1.401 1.00 1.43 N ATOM 709 CA ASN A 48 13.422 7.808 0.703 1.00 1.40 C ATOM 710 C ASN A 48 14.139 6.516 0.778 1.00 1.29 C ATOM 711 O ASN A 48 14.478 6.071 1.784 1.00 1.50 O ATOM 712 CB ASN A 48 14.176 8.802 1.195 1.00 1.78 C ATOM 713 CG ASN A 48 14.802 9.205 0.622 1.00 2.46 C ATOM 714 OD1 ASN A 48 14.920 9.227 0.129 1.00 3.12 O ATOM 715 ND2 ASN A 48 15.210 9.526 0.669 1.00 2.92 N ATOM 0 HA ASN A 48 13.205 7.965 -0.354 1.00 1.40 H new ATOM 0 HB2 ASN A 48 13.506 9.581 1.559 1.00 1.78 H new ATOM 0 HB3 ASN A 48 14.715 8.416 2.060 1.00 1.78 H new ATOM 0 HD21 ASN A 48 15.732 9.812 -0.159 1.00 2.92 H new ATOM 0 HD22 ASN A 48 15.487 9.868 1.589 1.00 2.92 H new ATOM 722 N GLY A 49 14.371 5.906 -0.279 1.00 1.07 N ATOM 723 CA GLY A 49 15.064 4.640 -0.271 1.00 1.09 C ATOM 724 C GLY A 49 14.081 3.537 -0.517 1.00 0.97 C ATOM 725 O GLY A 49 14.350 2.629 -1.183 1.00 1.09 O ATOM 0 H GLY A 49 14.101 6.238 -1.205 1.00 1.07 H new ATOM 0 HA2 GLY A 49 15.838 4.631 -1.038 1.00 1.09 H new ATOM 0 HA3 GLY A 49 15.563 4.491 0.687 1.00 1.09 H new ATOM 729 N ILE A 50 12.944 3.609 0.017 1.00 0.90 N ATOM 730 CA ILE A 50 11.944 2.570 -0.183 1.00 0.87 C ATOM 731 C ILE A 50 11.280 2.744 -1.536 1.00 0.80 C ATOM 732 O ILE A 50 11.642 3.595 -2.305 1.00 0.85 O ATOM 733 CB ILE A 50 10.925 2.674 0.906 1.00 0.96 C ATOM 734 CG1 ILE A 50 10.483 4.091 1.051 1.00 1.06 C ATOM 735 CG2 ILE A 50 11.536 2.205 2.205 1.00 1.07 C ATOM 736 CD1 ILE A 50 9.789 4.418 1.776 1.00 1.58 C ATOM 0 H ILE A 50 12.641 4.378 0.615 1.00 0.90 H new ATOM 0 HA ILE A 50 12.417 1.588 -0.155 1.00 0.87 H new ATOM 0 HB ILE A 50 10.065 2.053 0.657 1.00 0.96 H new ATOM 0 HG12 ILE A 50 11.388 4.679 1.207 1.00 1.06 H new ATOM 0 HG13 ILE A 50 10.075 4.384 0.084 1.00 1.06 H new ATOM 0 HG21 ILE A 50 10.797 2.279 3.002 1.00 1.07 H new ATOM 0 HG22 ILE A 50 11.857 1.168 2.103 1.00 1.07 H new ATOM 0 HG23 ILE A 50 12.396 2.829 2.449 1.00 1.07 H new ATOM 0 HD11 ILE A 50 9.635 5.492 1.674 1.00 1.58 H new ATOM 0 HD12 ILE A 50 8.841 3.900 1.631 1.00 1.58 H new ATOM 0 HD13 ILE A 50 10.173 4.199 2.772 1.00 1.58 H new ATOM 748 N GLU A 51 10.313 1.945 -1.836 1.00 0.73 N ATOM 749 CA GLU A 51 9.633 2.072 -3.143 1.00 0.72 C ATOM 750 C GLU A 51 8.225 2.588 -2.948 1.00 0.64 C ATOM 751 O GLU A 51 7.466 2.046 -2.201 1.00 0.71 O ATOM 752 CB GLU A 51 9.588 0.722 -3.804 1.00 0.83 C ATOM 753 CG GLU A 51 10.214 0.707 -4.980 1.00 1.08 C ATOM 754 CD GLU A 51 10.604 0.205 -5.517 1.00 1.63 C ATOM 755 OE1 GLU A 51 10.804 -0.206 -5.932 1.00 2.27 O ATOM 756 OE2 GLU A 51 10.698 0.238 -5.506 1.00 2.25 O ATOM 0 H GLU A 51 9.959 1.204 -1.231 1.00 0.73 H new ATOM 0 HA GLU A 51 10.181 2.775 -3.770 1.00 0.72 H new ATOM 0 HB2 GLU A 51 10.043 -0.017 -3.145 1.00 0.83 H new ATOM 0 HB3 GLU A 51 8.549 0.425 -3.946 1.00 0.83 H new ATOM 0 HG2 GLU A 51 9.454 1.149 -5.624 1.00 1.08 H new ATOM 0 HG3 GLU A 51 10.976 1.469 -4.818 1.00 1.08 H new ATOM 763 N ILE A 52 7.871 3.631 -3.612 1.00 0.60 N ATOM 764 CA ILE A 52 6.511 4.184 -3.464 1.00 0.62 C ATOM 765 C ILE A 52 5.979 4.600 -4.827 1.00 0.66 C ATOM 766 O ILE A 52 6.718 4.994 -5.679 1.00 0.81 O ATOM 767 CB ILE A 52 6.548 5.389 -2.556 1.00 0.78 C ATOM 768 CG1 ILE A 52 7.630 5.594 -2.077 1.00 1.38 C ATOM 769 CG2 ILE A 52 5.799 5.327 -1.603 1.00 1.05 C ATOM 770 CD1 ILE A 52 8.704 5.170 -1.573 1.00 1.09 C ATOM 0 H ILE A 52 8.473 4.135 -4.263 1.00 0.60 H new ATOM 0 HA ILE A 52 5.860 3.423 -3.033 1.00 0.62 H new ATOM 0 HB ILE A 52 6.244 6.183 -3.238 1.00 0.78 H new ATOM 0 HG12 ILE A 52 8.052 6.203 -2.876 1.00 1.38 H new ATOM 0 HG13 ILE A 52 7.332 6.276 -1.281 1.00 1.38 H new ATOM 0 HG21 ILE A 52 5.893 6.235 -1.007 1.00 1.05 H new ATOM 0 HG22 ILE A 52 4.772 5.227 -1.953 1.00 1.05 H new ATOM 0 HG23 ILE A 52 6.059 4.463 -0.991 1.00 1.05 H new ATOM 0 HD11 ILE A 52 9.346 6.014 -1.322 1.00 1.09 H new ATOM 0 HD12 ILE A 52 8.482 4.601 -0.670 1.00 1.09 H new ATOM 0 HD13 ILE A 52 9.214 4.527 -2.291 1.00 1.09 H new ATOM 782 N ASN A 53 4.705 4.518 -5.040 1.00 0.59 N ATOM 783 CA ASN A 53 4.133 4.914 -6.349 1.00 0.67 C ATOM 784 C ASN A 53 2.687 5.356 -6.177 1.00 0.61 C ATOM 785 O ASN A 53 1.841 4.598 -5.770 1.00 0.60 O ATOM 786 CB ASN A 53 4.186 3.736 -7.295 1.00 0.78 C ATOM 787 CG ASN A 53 4.946 3.953 -8.314 1.00 1.10 C ATOM 788 OD1 ASN A 53 5.368 4.195 -8.526 1.00 1.78 O ATOM 789 ND2 ASN A 53 5.141 3.876 -8.961 1.00 1.65 N ATOM 0 H ASN A 53 4.024 4.189 -4.355 1.00 0.59 H new ATOM 0 HA ASN A 53 4.713 5.743 -6.755 1.00 0.67 H new ATOM 0 HB2 ASN A 53 4.547 2.859 -6.758 1.00 0.78 H new ATOM 0 HB3 ASN A 53 3.178 3.506 -7.640 1.00 0.78 H new ATOM 0 HD21 ASN A 53 5.963 4.370 -9.308 1.00 1.65 H new ATOM 0 HD22 ASN A 53 4.611 3.266 -9.584 1.00 1.65 H new ATOM 796 N CYS A 54 2.396 6.577 -6.486 1.00 0.61 N ATOM 797 CA CYS A 54 1.004 7.074 -6.342 1.00 0.60 C ATOM 798 C CYS A 54 0.335 7.119 -7.705 1.00 0.67 C ATOM 799 O CYS A 54 0.951 7.436 -8.676 1.00 0.81 O ATOM 800 CB CYS A 54 1.033 8.465 -5.744 1.00 0.67 C ATOM 801 SG CYS A 54 -0.312 8.897 -5.110 1.00 0.95 S ATOM 0 H CYS A 54 3.066 7.262 -6.836 1.00 0.61 H new ATOM 0 HA CYS A 54 0.442 6.406 -5.689 1.00 0.60 H new ATOM 0 HB2 CYS A 54 1.813 8.508 -4.984 1.00 0.67 H new ATOM 0 HB3 CYS A 54 1.305 9.180 -6.521 1.00 0.67 H new ATOM 0 HG CYS A 54 -0.096 9.388 -3.926 1.00 0.95 H new ATOM 806 N CYS A 55 -0.924 6.805 -7.786 1.00 0.63 N ATOM 807 CA CYS A 55 -1.630 6.831 -9.084 1.00 0.73 C ATOM 808 C CYS A 55 -3.126 6.957 -8.855 1.00 0.71 C ATOM 809 O CYS A 55 -3.665 6.418 -8.026 1.00 0.93 O ATOM 810 CB CYS A 55 -1.346 5.556 -9.833 1.00 0.83 C ATOM 811 SG CYS A 55 -1.737 5.377 -11.089 1.00 1.39 S ATOM 0 H CYS A 55 -1.500 6.527 -6.991 1.00 0.63 H new ATOM 0 HA CYS A 55 -1.282 7.685 -9.665 1.00 0.73 H new ATOM 0 HB2 CYS A 55 -0.265 5.416 -9.817 1.00 0.83 H new ATOM 0 HB3 CYS A 55 -1.781 4.745 -9.249 1.00 0.83 H new ATOM 816 N THR A 56 -3.800 7.664 -9.581 1.00 0.74 N ATOM 817 CA THR A 56 -5.258 7.820 -9.397 1.00 0.76 C ATOM 818 C THR A 56 -5.948 7.809 -10.743 1.00 0.90 C ATOM 819 O THR A 56 -6.307 8.778 -11.262 1.00 1.17 O ATOM 820 CB THR A 56 -5.538 9.123 -8.692 1.00 0.84 C ATOM 821 OG1 THR A 56 -4.654 10.103 -9.127 1.00 0.94 O ATOM 822 CG2 THR A 56 -5.365 8.924 -7.238 1.00 0.91 C ATOM 0 H THR A 56 -3.419 8.197 -10.363 1.00 0.74 H new ATOM 0 HA THR A 56 -5.637 6.994 -8.796 1.00 0.76 H new ATOM 0 HB THR A 56 -6.557 9.442 -8.913 1.00 0.84 H new ATOM 0 HG1 THR A 56 -4.846 10.945 -8.664 1.00 0.94 H new ATOM 0 HG21 THR A 56 -5.565 9.860 -6.716 1.00 0.91 H new ATOM 0 HG22 THR A 56 -6.060 8.159 -6.890 1.00 0.91 H new ATOM 0 HG23 THR A 56 -4.343 8.606 -7.033 1.00 0.91 H new ATOM 830 N THR A 57 -6.136 6.716 -11.310 1.00 0.85 N ATOM 831 CA THR A 57 -6.805 6.635 -12.620 1.00 1.03 C ATOM 832 C THR A 57 -7.705 5.426 -12.651 1.00 1.07 C ATOM 833 O THR A 57 -7.733 4.804 -13.096 1.00 1.65 O ATOM 834 CB THR A 57 -5.758 6.517 -13.708 1.00 1.14 C ATOM 835 OG1 THR A 57 -4.791 6.343 -13.373 1.00 1.29 O ATOM 836 CG2 THR A 57 -5.627 7.406 -14.376 1.00 1.82 C ATOM 0 H THR A 57 -5.850 5.816 -10.924 1.00 0.85 H new ATOM 0 HA THR A 57 -7.402 7.532 -12.784 1.00 1.03 H new ATOM 0 HB THR A 57 -6.188 5.670 -14.243 1.00 1.14 H new ATOM 0 HG1 THR A 57 -4.407 5.585 -13.861 1.00 1.29 H new ATOM 0 HG21 THR A 57 -4.850 7.197 -15.112 1.00 1.82 H new ATOM 0 HG22 THR A 57 -6.565 7.617 -14.889 1.00 1.82 H new ATOM 0 HG23 THR A 57 -5.338 8.271 -13.779 1.00 1.82 H new ATOM 844 N ASP A 58 -8.438 5.087 -12.176 1.00 1.17 N ATOM 845 CA ASP A 58 -9.334 3.916 -12.170 1.00 1.17 C ATOM 846 C ASP A 58 -8.515 2.673 -12.104 1.00 1.05 C ATOM 847 O ASP A 58 -7.922 2.291 -13.039 1.00 1.16 O ATOM 848 CB ASP A 58 -10.161 3.905 -13.415 1.00 1.39 C ATOM 849 CG ASP A 58 -11.295 4.378 -13.255 1.00 1.87 C ATOM 850 OD1 ASP A 58 -11.509 4.599 -12.683 1.00 2.38 O ATOM 851 OD2 ASP A 58 -11.931 4.511 -13.707 1.00 2.23 O ATOM 0 HA ASP A 58 -9.994 3.968 -11.304 1.00 1.17 H new ATOM 0 HB2 ASP A 58 -9.645 4.471 -14.190 1.00 1.39 H new ATOM 0 HB3 ASP A 58 -10.250 2.880 -13.775 1.00 1.39 H new ATOM 856 N ARG A 59 -8.479 2.045 -11.002 1.00 0.95 N ATOM 857 CA ARG A 59 -7.704 0.826 -10.862 1.00 0.96 C ATOM 858 C ARG A 59 -6.322 1.007 -11.444 1.00 0.94 C ATOM 859 O ARG A 59 -5.962 0.397 -12.376 1.00 1.12 O ATOM 860 CB ARG A 59 -8.419 -0.270 -11.560 1.00 1.20 C ATOM 861 CG ARG A 59 -8.935 -0.771 -11.613 1.00 1.67 C ATOM 862 CD ARG A 59 -9.852 -1.321 -11.994 1.00 2.02 C ATOM 863 NE ARG A 59 -10.435 -1.995 -12.340 1.00 2.39 N ATOM 864 CZ ARG A 59 -11.003 -2.268 -12.900 1.00 2.96 C ATOM 865 NH1 ARG A 59 -11.376 -2.267 -13.115 1.00 3.65 N ATOM 866 NH2 ARG A 59 -11.199 -2.543 -13.243 1.00 3.35 N ATOM 0 H ARG A 59 -8.973 2.336 -10.158 1.00 0.95 H new ATOM 0 HA ARG A 59 -7.592 0.581 -9.806 1.00 0.96 H new ATOM 0 HB2 ARG A 59 -8.623 0.254 -12.494 1.00 1.20 H new ATOM 0 HB3 ARG A 59 -7.561 -0.918 -11.739 1.00 1.20 H new ATOM 0 HG2 ARG A 59 -8.259 -1.624 -11.673 1.00 1.67 H new ATOM 0 HG3 ARG A 59 -9.268 -0.700 -10.577 1.00 1.67 H new ATOM 0 HD2 ARG A 59 -10.466 -1.102 -11.120 1.00 2.02 H new ATOM 0 HD3 ARG A 59 -10.101 -0.579 -12.753 1.00 2.02 H new ATOM 0 HE ARG A 59 -10.302 -2.787 -11.712 1.00 2.39 H new ATOM 0 HH11 ARG A 59 -12.077 -1.553 -12.916 1.00 3.65 H new ATOM 0 HH12 ARG A 59 -11.558 -2.978 -13.823 1.00 3.65 H new ATOM 0 HH21 ARG A 59 -10.687 -3.346 -13.607 1.00 3.35 H new ATOM 0 HH22 ARG A 59 -12.127 -2.322 -13.605 1.00 3.35 H new ATOM 880 N CYS A 60 -5.543 1.840 -10.902 1.00 0.84 N ATOM 881 CA CYS A 60 -4.187 2.058 -11.428 1.00 0.88 C ATOM 882 C CYS A 60 -3.184 1.241 -10.651 1.00 0.92 C ATOM 883 O CYS A 60 -2.081 1.237 -10.932 1.00 1.15 O ATOM 884 CB CYS A 60 -3.838 3.497 -11.309 1.00 1.00 C ATOM 885 SG CYS A 60 -2.543 3.839 -11.688 1.00 1.41 S ATOM 0 H CYS A 60 -5.782 2.406 -10.088 1.00 0.84 H new ATOM 0 HA CYS A 60 -4.162 1.752 -12.474 1.00 0.88 H new ATOM 0 HB2 CYS A 60 -4.538 4.073 -11.915 1.00 1.00 H new ATOM 0 HB3 CYS A 60 -3.986 3.803 -10.273 1.00 1.00 H new ATOM 890 N ASN A 61 -3.557 0.550 -9.678 1.00 0.87 N ATOM 891 CA ASN A 61 -2.625 -0.264 -8.886 1.00 0.94 C ATOM 892 C ASN A 61 -2.402 -1.524 -9.511 1.00 1.11 C ATOM 893 O ASN A 61 -2.838 -2.335 -9.352 1.00 1.48 O ATOM 894 CB ASN A 61 -3.124 -0.510 -7.554 1.00 1.07 C ATOM 895 CG ASN A 61 -3.316 -0.701 -7.333 1.00 2.11 C ATOM 896 OD1 ASN A 61 -3.203 -0.772 -7.323 1.00 2.78 O ATOM 897 ND2 ASN A 61 -3.603 -0.788 -7.155 1.00 2.96 N ATOM 0 H ASN A 61 -4.525 0.498 -9.362 1.00 0.87 H new ATOM 0 HA ASN A 61 -1.695 0.302 -8.824 1.00 0.94 H new ATOM 0 HB2 ASN A 61 -2.173 -0.544 -7.022 1.00 1.07 H new ATOM 0 HB3 ASN A 61 -3.564 0.467 -7.357 1.00 1.07 H new ATOM 0 HD21 ASN A 61 -3.594 -1.601 -6.539 1.00 2.96 H new ATOM 0 HD22 ASN A 61 -4.451 -0.229 -7.250 1.00 2.96 H new ATOM 904 N ASN A 62 -1.726 -1.694 -10.218 1.00 1.45 N ATOM 905 CA ASN A 62 -1.476 -2.901 -10.851 1.00 1.83 C ATOM 906 C ASN A 62 -1.005 -3.125 -10.982 1.00 2.76 C ATOM 907 O ASN A 62 -0.629 -3.513 -11.055 1.00 3.27 O ATOM 908 CB ASN A 62 -1.622 -3.277 -11.479 1.00 2.38 C ATOM 909 CG ASN A 62 -1.993 -4.149 -11.686 1.00 2.81 C ATOM 910 OD1 ASN A 62 -2.007 -4.337 -11.314 1.00 3.49 O ATOM 911 ND2 ASN A 62 -2.294 -4.693 -12.270 1.00 2.97 N ATOM 912 OXT ASN A 62 -1.027 -2.905 -11.005 1.00 3.44 O ATOM 0 HA ASN A 62 -2.153 -2.834 -10.000 1.00 1.83 H new ATOM 0 HB2 ASN A 62 -2.268 -2.595 -12.032 1.00 2.38 H new ATOM 0 HB3 ASN A 62 -0.659 -3.289 -11.990 1.00 2.38 H new ATOM 0 HD21 ASN A 62 -2.607 -5.622 -11.988 1.00 2.97 H new ATOM 0 HD22 ASN A 62 -2.341 -4.415 -13.250 1.00 2.97 H new TER 919 ASN A 62 CONECT 42 311 CONECT 233 623 CONECT 311 42 CONECT 623 233 CONECT 640 801 CONECT 801 640 CONECT 811 885 CONECT 885 811 END