USER MOD reduce.3.24.130724 H: found=0, std=0, add=534, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 534 hydrogens (0 hets) HEADER TOXIN 04-APR-01 1IDI TITLE THE NMR SOLUTION STRUCTURE OF ALPHA-BUNGAROTOXIN CAVEAT 1IDI THERE ARE SEVERAL CHIRALITY ERRORS IN CHAIN A. COMPND MOL_ID: 1; COMPND 2 MOLECULE: ALPHA-BUNGAROTOXIN; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: LONG NEUROTOXIN 1 SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BUNGARUS MULTICINCTUS; SOURCE 3 ORGANISM_COMMON: MANY-BANDED KRAIT; SOURCE 4 ORGANISM_TAXID: 8616; SOURCE 5 OTHER_DETAILS: PURCHASED FROM SIGMA KEYWDS ALPHA-BUNGAROTOXIN, ALPHA-NEUROTOXIN, NMR SOLUTION STRUCTURE EXPDTA SOLUTION NMR AUTHOR H.ZENG,L.MOISE,M.A.GRANT,E.HAWROT REVDAT 4 24-FEB-09 1IDI 1 VERSN REVDAT 3 01-APR-03 1IDI 1 JRNL REVDAT 2 27-JUN-01 1IDI 1 JRNL REVDAT 1 25-APR-01 1IDI 0 JRNL AUTH H.ZENG,L.MOISE,M.A.GRANT,E.HAWROT JRNL TITL THE SOLUTION STRUCTURE OF THE COMPLEX FORMED JRNL TITL 2 BETWEEN ALPHA-BUNGAROTOXIN AND AN 18-MER COGNATE JRNL TITL 3 PEPTIDE DERIVED FROM THE ALPHA 1 SUBUNIT OF THE JRNL TITL 4 NICOTINIC ACETYLCHOLINE RECEPTOR FROM TORPEDO JRNL TITL 5 CALIFORNICA. JRNL REF J.BIOL.CHEM. V. 276 22930 2001 JRNL REFN ISSN 0021-9258 JRNL PMID 11312275 JRNL DOI 10.1074/JBC.M102300200 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNSSOLVE 1.0 REMARK 3 AUTHORS : BRUNGER, A.T. ET AL. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1IDI COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-APR-01. REMARK 100 THE RCSB ID CODE IS RCSB013182. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 308 REMARK 210 PH : 4.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 2.0 MM FREE ALPHA- REMARK 210 BUNGAROTOXIN, 50 MM REMARK 210 PERDEUTERATED POTASSIUM REMARK 210 ACETATE BUFFER (PH 4.0) WITH REMARK 210 5% D2O AND 0.05% SODIUM AZIDE REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D_TOCSY, 2D_NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 2.1, NMRPIPE 1.8, REMARK 210 SPARKY 3.95 REMARK 210 METHOD USED : DISTANCE GEOMETRY AND REMARK 210 SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 1 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: THE CHIRALITY ERROR IS IN THR 8 CB, OG1; LYS 38 CA, CB; REMARK 210 GLU 55 CA, HA. THERE IS NO CHIRALITY ERROR IF MOLMOL IS USED REMARK 210 TO VIEW THE STRUCTURE. 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 HIS A 4 CG HIS A 4 CD2 0.055 REMARK 500 HIS A 68 CG HIS A 68 CD2 0.059 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 HIS A 4 ND1 - CE1 - NE2 ANGL. DEV. = 8.1 DEGREES REMARK 500 ARG A 25 NE - CZ - NH1 ANGL. DEV. = 3.9 DEGREES REMARK 500 ARG A 36 NE - CZ - NH1 ANGL. DEV. = 3.5 DEGREES REMARK 500 TYR A 54 CB - CG - CD2 ANGL. DEV. = -3.7 DEGREES REMARK 500 HIS A 68 ND1 - CE1 - NE2 ANGL. DEV. = 8.1 DEGREES REMARK 500 PRO A 67 CA - C - N ANGL. DEV. = 17.6 DEGREES REMARK 500 PRO A 67 O - C - N ANGL. DEV. = -11.5 DEGREES REMARK 500 ARG A 72 NE - CZ - NH1 ANGL. DEV. = 4.1 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 VAL A 2 -142.31 -136.65 REMARK 500 CYS A 3 -103.82 -77.55 REMARK 500 THR A 5 -99.23 -89.47 REMARK 500 THR A 6 71.85 97.45 REMARK 500 ALA A 7 -57.26 63.78 REMARK 500 THR A 8 -105.00 -106.99 REMARK 500 SER A 9 -60.40 -129.97 REMARK 500 ILE A 11 -176.46 -63.48 REMARK 500 ALA A 13 -102.49 -144.44 REMARK 500 THR A 15 -69.26 -142.20 REMARK 500 PRO A 17 -167.99 -63.74 REMARK 500 ASN A 21 -78.05 33.90 REMARK 500 LEU A 22 -101.37 74.54 REMARK 500 MET A 27 -134.26 -62.88 REMARK 500 TRP A 28 -157.85 77.87 REMARK 500 CYS A 29 -47.63 -167.56 REMARK 500 ASP A 30 -100.28 72.62 REMARK 500 CYS A 33 -84.24 -127.00 REMARK 500 LYS A 38 49.48 142.34 REMARK 500 VAL A 39 141.18 123.07 REMARK 500 VAL A 40 117.11 51.20 REMARK 500 GLU A 41 -117.72 -97.07 REMARK 500 LEU A 42 161.16 172.21 REMARK 500 ALA A 45 -66.69 -145.95 REMARK 500 THR A 47 -43.78 -140.05 REMARK 500 CYS A 48 88.61 62.40 REMARK 500 SER A 50 -110.61 -104.58 REMARK 500 LYS A 51 94.10 59.87 REMARK 500 LYS A 52 -78.73 -146.91 REMARK 500 GLU A 55 -170.33 159.93 REMARK 500 CYS A 59 114.82 -27.33 REMARK 500 ASP A 63 107.71 -44.39 REMARK 500 LYS A 64 -65.40 76.17 REMARK 500 CYS A 65 -75.30 67.50 REMARK 500 ASN A 66 153.73 91.38 REMARK 500 PRO A 67 -86.88 -80.20 REMARK 500 HIS A 68 37.93 73.69 REMARK 500 LYS A 70 117.08 57.29 REMARK 500 GLN A 71 -94.81 -127.04 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 MET A 27 TRP A 28 148.86 REMARK 500 TRP A 28 CYS A 29 -146.10 REMARK 500 LYS A 38 VAL A 39 -102.60 REMARK 500 VAL A 40 GLU A 41 146.72 REMARK 500 SER A 50 LYS A 51 144.49 REMARK 500 TYR A 54 GLU A 55 30.61 REMARK 500 VAL A 57 THR A 58 -137.23 REMARK 500 THR A 58 CYS A 59 137.22 REMARK 500 CYS A 65 ASN A 66 144.49 REMARK 500 HIS A 68 PRO A 69 120.17 REMARK 500 PRO A 69 LYS A 70 148.88 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CHIRAL CENTERS REMARK 500 REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY REMARK 500 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: (11X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16) REMARK 500 REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS REMARK 500 LYS A 38 125.4 ALPHA-CARBON REMARK 500 GLU A 55 121.3 ALPHA-CARBON REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1IDG RELATED DB: PDB REMARK 900 1IDG IS THE AVERAGE STRUCTURE OF THE COMPLEX BETWEEN ALPHA- REMARK 900 BUNGAROTOXIN AND AN 18MER COGNATE PEPTIDE REMARK 900 RELATED ID: 1IDH RELATED DB: PDB REMARK 900 1IDH IS THE 20 ENSEMBLE STRUCTURES OF THE COMPLEX BETWEEN REMARK 900 ALPHA-BUNGAROTOXIN AND AN 18MER COGNATE PEPTIDE REMARK 900 RELATED ID: 1IDL RELATED DB: PDB REMARK 900 1IDL IS THE 20 ENSEMBLE STRUCTURES OF ALPHA-BUNGAROTOXIN DBREF 1IDI A 1 74 UNP P60615 NXL1A_BUNMU 1 74 SEQRES 1 A 74 ILE VAL CYS HIS THR THR ALA THR SER PRO ILE SER ALA SEQRES 2 A 74 VAL THR CYS PRO PRO GLY GLU ASN LEU CYS TYR ARG LYS SEQRES 3 A 74 MET TRP CYS ASP ALA PHE CYS SER SER ARG GLY LYS VAL SEQRES 4 A 74 VAL GLU LEU GLY CYS ALA ALA THR CYS PRO SER LYS LYS SEQRES 5 A 74 PRO TYR GLU GLU VAL THR CYS CYS SER THR ASP LYS CYS SEQRES 6 A 74 ASN PRO HIS PRO LYS GLN ARG PRO GLY SSBOND *** CYS A 3 CYS A 23 1555 1555 1.99 SSBOND *** CYS A 16 CYS A 44 1555 1555 2.01 SSBOND *** CYS A 29 CYS A 33 1555 1555 2.00 SSBOND *** CYS A 48 CYS A 59 1555 1555 2.00 SSBOND *** CYS A 60 CYS A 65 1555 1555 2.00 CISPEP 1 GLY A 37 LYS A 38 0 1.78 CISPEP 2 PRO A 67 HIS A 68 0 -5.93 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 Set 1.1: A 24 TYR OH : rot 180:sc= 0.086 USER MOD Set 1.2: A 26 LYS NZ :NH3+ -149:sc= 0.0955 (180deg=0) USER MOD Set 2.1: A 5 THR OG1 : rot -112:sc= 0.244 USER MOD Set 2.2: A 12 SER OG : rot 180:sc= 0.236 USER MOD Set 3.1: A 6 THR OG1 : rot 72:sc= 0.0719 USER MOD Set 3.2: A 64 LYS NZ :NH3+ -116:sc= 0.0209 (180deg=0) USER MOD Single : A 1 ILE N :NH3+ -143:sc= 0.903 (180deg=0.192) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 126:sc= 1.11 USER MOD Single : A 21 ASN : amide:sc= -0.434 X(o=-0.43,f=-0.61) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -154:sc=-0.00299 (180deg=-0.285) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -147:sc= 0.428 (180deg=-0.28) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot -39:sc= 0.243 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 ASN :FLIP amide:sc= 0.186 F(o=-0.53,f=0.19) USER MOD Single : A 68 HIS : no HD1:sc=-0.000533 X(o=-0.00053,f=0) USER MOD Single : A 70 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.0156) USER MOD Single : A 71 GLN : amide:sc= -0.0137 X(o=-0.014,f=-0.014) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -2.128 13.303 -2.730 1.00 0.00 N ATOM 2 CA ILE A 1 -0.814 12.624 -2.621 1.00 0.00 C ATOM 3 C ILE A 1 -0.560 12.173 -1.143 1.00 0.00 C ATOM 4 O ILE A 1 0.394 12.615 -0.496 1.00 0.00 O ATOM 5 CB ILE A 1 0.310 13.470 -3.332 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.654 12.738 -3.705 1.00 0.00 C ATOM 7 CG2 ILE A 1 0.583 14.859 -2.693 1.00 0.00 C ATOM 8 CD1 ILE A 1 1.896 11.285 -3.248 1.00 0.00 C ATOM 0 H1 ILE A 1 -2.574 13.052 -3.635 1.00 0.00 H new ATOM 0 H2 ILE A 1 -2.741 13.001 -1.946 1.00 0.00 H new ATOM 0 H3 ILE A 1 -1.991 14.333 -2.685 1.00 0.00 H new ATOM 0 HA ILE A 1 -0.800 11.687 -3.177 1.00 0.00 H new ATOM 0 HB ILE A 1 -0.176 13.635 -4.294 1.00 0.00 H new ATOM 0 HG12 ILE A 1 1.741 12.754 -4.791 1.00 0.00 H new ATOM 0 HG13 ILE A 1 2.472 13.342 -3.311 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.371 15.367 -3.249 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -0.327 15.458 -2.723 1.00 0.00 H new ATOM 0 HG23 ILE A 1 0.897 14.728 -1.658 1.00 0.00 H new ATOM 0 HD11 ILE A 1 2.873 10.951 -3.598 1.00 0.00 H new ATOM 0 HD12 ILE A 1 1.864 11.236 -2.160 1.00 0.00 H new ATOM 0 HD13 ILE A 1 1.122 10.639 -3.663 1.00 0.00 H new ATOM 22 N VAL A 2 -1.413 11.276 -0.601 1.00 0.00 N ATOM 23 CA VAL A 2 -1.404 10.920 0.853 1.00 0.00 C ATOM 24 C VAL A 2 -1.549 9.366 1.024 1.00 0.00 C ATOM 25 O VAL A 2 -0.959 8.604 0.250 1.00 0.00 O ATOM 26 CB VAL A 2 -2.392 11.840 1.676 1.00 0.00 C ATOM 27 CG1 VAL A 2 -2.007 13.339 1.656 1.00 0.00 C ATOM 28 CG2 VAL A 2 -3.891 11.692 1.341 1.00 0.00 C ATOM 0 H VAL A 2 -2.121 10.779 -1.142 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.440 11.147 1.309 1.00 0.00 H new ATOM 0 HB VAL A 2 -2.261 11.449 2.685 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.730 13.908 2.241 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.013 13.465 2.085 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.007 13.701 0.628 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -4.472 12.370 1.966 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.055 11.935 0.291 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.206 10.666 1.529 1.00 0.00 H new ATOM 38 N CYS A 3 -2.294 8.892 2.050 1.00 0.00 N ATOM 39 CA CYS A 3 -2.554 7.454 2.311 1.00 0.00 C ATOM 40 C CYS A 3 -3.643 6.896 1.343 1.00 0.00 C ATOM 41 O CYS A 3 -3.333 6.665 0.168 1.00 0.00 O ATOM 42 CB CYS A 3 -2.844 7.300 3.826 1.00 0.00 C ATOM 43 SG CYS A 3 -1.468 7.909 4.808 1.00 0.00 S ATOM 0 H CYS A 3 -2.739 9.507 2.731 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.688 6.830 2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.751 7.847 4.084 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.027 6.251 4.060 1.00 0.00 H new ATOM 48 N HIS A 4 -4.895 6.691 1.809 1.00 0.00 N ATOM 49 CA HIS A 4 -5.977 6.099 0.986 1.00 0.00 C ATOM 50 C HIS A 4 -6.705 7.211 0.182 1.00 0.00 C ATOM 51 O HIS A 4 -7.388 8.072 0.749 1.00 0.00 O ATOM 52 CB HIS A 4 -7.012 5.319 1.838 1.00 0.00 C ATOM 53 CG HIS A 4 -6.557 3.992 2.462 1.00 0.00 C ATOM 54 ND1 HIS A 4 -5.718 3.876 3.565 1.00 0.00 N ATOM 55 CD2 HIS A 4 -7.149 2.746 2.177 1.00 0.00 C ATOM 56 CE1 HIS A 4 -5.912 2.553 3.873 1.00 0.00 C ATOM 57 NE2 HIS A 4 -6.729 1.786 3.083 1.00 0.00 N ATOM 0 H HIS A 4 -5.184 6.928 2.758 1.00 0.00 H new ATOM 0 HA HIS A 4 -5.506 5.389 0.306 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -7.346 5.973 2.643 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.880 5.116 1.211 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.836 2.564 1.364 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.424 2.118 4.733 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.961 0.795 3.145 1.00 0.00 H new ATOM 66 N THR A 5 -6.577 7.127 -1.149 1.00 0.00 N ATOM 67 CA THR A 5 -7.397 7.906 -2.112 1.00 0.00 C ATOM 68 C THR A 5 -8.680 7.088 -2.454 1.00 0.00 C ATOM 69 O THR A 5 -9.615 7.140 -1.656 1.00 0.00 O ATOM 70 CB THR A 5 -6.464 8.395 -3.261 1.00 0.00 C ATOM 71 OG1 THR A 5 -5.597 9.405 -2.748 1.00 0.00 O ATOM 72 CG2 THR A 5 -7.124 8.919 -4.553 1.00 0.00 C ATOM 0 H THR A 5 -5.898 6.514 -1.600 1.00 0.00 H new ATOM 0 HA THR A 5 -7.812 8.836 -1.722 1.00 0.00 H new ATOM 0 HB THR A 5 -5.948 7.490 -3.581 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.821 10.267 -3.157 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.351 9.223 -5.259 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.732 8.130 -4.997 1.00 0.00 H new ATOM 0 HG23 THR A 5 -7.756 9.775 -4.317 1.00 0.00 H new ATOM 80 N THR A 6 -8.728 6.371 -3.599 1.00 0.00 N ATOM 81 CA THR A 6 -9.971 5.908 -4.292 1.00 0.00 C ATOM 82 C THR A 6 -10.311 6.918 -5.442 1.00 0.00 C ATOM 83 O THR A 6 -11.310 7.634 -5.335 1.00 0.00 O ATOM 84 CB THR A 6 -11.199 5.506 -3.402 1.00 0.00 C ATOM 85 OG1 THR A 6 -10.798 4.531 -2.444 1.00 0.00 O ATOM 86 CG2 THR A 6 -12.440 4.970 -4.128 1.00 0.00 C ATOM 0 H THR A 6 -7.880 6.085 -4.089 1.00 0.00 H new ATOM 0 HA THR A 6 -9.734 4.929 -4.709 1.00 0.00 H new ATOM 0 HB THR A 6 -11.509 6.451 -2.955 1.00 0.00 H new ATOM 0 HG1 THR A 6 -10.233 4.954 -1.764 1.00 0.00 H new ATOM 0 HG21 THR A 6 -13.213 4.730 -3.398 1.00 0.00 H new ATOM 0 HG22 THR A 6 -12.814 5.727 -4.817 1.00 0.00 H new ATOM 0 HG23 THR A 6 -12.176 4.071 -4.685 1.00 0.00 H new ATOM 94 N ALA A 7 -9.517 6.918 -6.541 1.00 0.00 N ATOM 95 CA ALA A 7 -9.916 7.398 -7.901 1.00 0.00 C ATOM 96 C ALA A 7 -10.291 8.890 -8.183 1.00 0.00 C ATOM 97 O ALA A 7 -9.737 9.486 -9.113 1.00 0.00 O ATOM 98 CB ALA A 7 -10.931 6.427 -8.548 1.00 0.00 C ATOM 0 H ALA A 7 -8.556 6.577 -6.513 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.938 7.390 -8.383 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.208 6.795 -9.536 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.480 5.439 -8.642 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -11.821 6.362 -7.923 1.00 0.00 H new ATOM 104 N THR A 8 -11.294 9.435 -7.469 1.00 0.00 N ATOM 105 CA THR A 8 -12.108 10.601 -7.911 1.00 0.00 C ATOM 106 C THR A 8 -11.743 11.895 -7.110 1.00 0.00 C ATOM 107 O THR A 8 -10.725 12.504 -7.455 1.00 0.00 O ATOM 108 CB THR A 8 -13.606 10.150 -7.992 1.00 0.00 C ATOM 109 OG1 THR A 8 -14.085 9.705 -6.724 1.00 0.00 O ATOM 110 CG2 THR A 8 -14.575 11.214 -8.545 1.00 0.00 C ATOM 0 H THR A 8 -11.572 9.078 -6.555 1.00 0.00 H new ATOM 0 HA THR A 8 -11.872 10.928 -8.924 1.00 0.00 H new ATOM 0 HB THR A 8 -13.596 9.329 -8.709 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.023 9.432 -6.806 1.00 0.00 H new ATOM 0 HG21 THR A 8 -15.587 10.810 -8.563 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.548 12.097 -7.907 1.00 0.00 H new ATOM 0 HG23 THR A 8 -14.276 11.488 -9.557 1.00 0.00 H new ATOM 118 N SER A 9 -12.564 12.383 -6.136 1.00 0.00 N ATOM 119 CA SER A 9 -12.615 13.839 -5.786 1.00 0.00 C ATOM 120 C SER A 9 -12.487 14.233 -4.267 1.00 0.00 C ATOM 121 O SER A 9 -11.549 14.992 -3.995 1.00 0.00 O ATOM 122 CB SER A 9 -13.845 14.511 -6.457 1.00 0.00 C ATOM 123 OG SER A 9 -13.604 15.898 -6.661 1.00 0.00 O ATOM 0 H SER A 9 -13.193 11.800 -5.584 1.00 0.00 H new ATOM 0 HA SER A 9 -11.687 14.236 -6.197 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.055 14.028 -7.411 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.727 14.377 -5.831 1.00 0.00 H new ATOM 0 HG SER A 9 -14.387 16.307 -7.086 1.00 0.00 H new ATOM 129 N PRO A 10 -13.345 13.841 -3.265 1.00 0.00 N ATOM 130 CA PRO A 10 -13.201 14.265 -1.822 1.00 0.00 C ATOM 131 C PRO A 10 -11.828 13.976 -1.121 1.00 0.00 C ATOM 132 O PRO A 10 -11.249 14.794 -0.402 1.00 0.00 O ATOM 133 CB PRO A 10 -14.338 13.499 -1.093 1.00 0.00 C ATOM 134 CG PRO A 10 -15.230 12.904 -2.182 1.00 0.00 C ATOM 135 CD PRO A 10 -14.343 12.769 -3.420 1.00 0.00 C ATOM 0 HA PRO A 10 -13.255 15.353 -1.778 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -13.930 12.715 -0.455 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -14.907 14.170 -0.450 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -15.626 11.935 -1.877 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -16.085 13.549 -2.382 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -13.870 11.788 -3.467 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -14.918 12.890 -4.338 1.00 0.00 H new ATOM 143 N ILE A 11 -11.372 12.751 -1.405 1.00 0.00 N ATOM 144 CA ILE A 11 -10.072 12.151 -1.045 1.00 0.00 C ATOM 145 C ILE A 11 -8.847 12.888 -1.694 1.00 0.00 C ATOM 146 O ILE A 11 -9.003 13.937 -2.331 1.00 0.00 O ATOM 147 CB ILE A 11 -10.243 10.626 -1.429 1.00 0.00 C ATOM 148 CG1 ILE A 11 -10.702 10.257 -2.890 1.00 0.00 C ATOM 149 CG2 ILE A 11 -11.143 9.872 -0.410 1.00 0.00 C ATOM 150 CD1 ILE A 11 -9.981 10.979 -4.044 1.00 0.00 C ATOM 0 H ILE A 11 -11.946 12.096 -1.936 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.827 12.255 0.012 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.206 10.293 -1.389 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -10.573 9.183 -3.026 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -11.769 10.463 -2.974 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -11.236 8.828 -0.709 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -10.694 9.927 0.582 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -12.131 10.332 -0.387 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -10.387 10.638 -4.996 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.130 12.055 -3.950 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.915 10.755 -4.003 1.00 0.00 H new ATOM 162 N SER A 12 -7.617 12.370 -1.484 1.00 0.00 N ATOM 163 CA SER A 12 -6.341 13.091 -1.802 1.00 0.00 C ATOM 164 C SER A 12 -6.168 14.392 -0.948 1.00 0.00 C ATOM 165 O SER A 12 -6.114 15.505 -1.485 1.00 0.00 O ATOM 166 CB SER A 12 -6.142 13.344 -3.320 1.00 0.00 C ATOM 167 OG SER A 12 -6.194 12.144 -4.076 1.00 0.00 O ATOM 0 H SER A 12 -7.469 11.441 -1.090 1.00 0.00 H new ATOM 0 HA SER A 12 -5.536 12.416 -1.512 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.911 14.029 -3.676 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.181 13.832 -3.482 1.00 0.00 H new ATOM 0 HG SER A 12 -6.065 12.350 -5.026 1.00 0.00 H new ATOM 173 N ALA A 13 -6.163 14.247 0.392 1.00 0.00 N ATOM 174 CA ALA A 13 -6.489 15.369 1.311 1.00 0.00 C ATOM 175 C ALA A 13 -5.617 15.274 2.591 1.00 0.00 C ATOM 176 O ALA A 13 -4.450 15.673 2.530 1.00 0.00 O ATOM 177 CB ALA A 13 -8.027 15.444 1.489 1.00 0.00 C ATOM 0 H ALA A 13 -5.939 13.372 0.865 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.221 16.344 0.903 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.276 16.265 2.162 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.498 15.614 0.521 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -8.391 14.507 1.910 1.00 0.00 H new ATOM 183 N VAL A 14 -6.156 14.799 3.734 1.00 0.00 N ATOM 184 CA VAL A 14 -5.476 14.899 5.063 1.00 0.00 C ATOM 185 C VAL A 14 -5.524 13.486 5.722 1.00 0.00 C ATOM 186 O VAL A 14 -6.604 12.953 6.000 1.00 0.00 O ATOM 187 CB VAL A 14 -6.113 16.005 5.985 1.00 0.00 C ATOM 188 CG1 VAL A 14 -5.332 16.193 7.308 1.00 0.00 C ATOM 189 CG2 VAL A 14 -6.251 17.394 5.318 1.00 0.00 C ATOM 0 H VAL A 14 -7.065 14.338 3.773 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.442 15.213 4.924 1.00 0.00 H new ATOM 0 HB VAL A 14 -7.113 15.619 6.183 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.812 16.967 7.907 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -5.326 15.255 7.863 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.307 16.490 7.086 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -6.698 18.094 6.024 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -5.266 17.756 5.024 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -6.886 17.313 4.436 1.00 0.00 H new ATOM 199 N THR A 15 -4.336 12.926 6.017 1.00 0.00 N ATOM 200 CA THR A 15 -4.180 11.681 6.830 1.00 0.00 C ATOM 201 C THR A 15 -2.919 11.830 7.740 1.00 0.00 C ATOM 202 O THR A 15 -3.079 11.933 8.960 1.00 0.00 O ATOM 203 CB THR A 15 -4.201 10.341 6.019 1.00 0.00 C ATOM 204 OG1 THR A 15 -3.447 10.457 4.818 1.00 0.00 O ATOM 205 CG2 THR A 15 -5.604 9.814 5.666 1.00 0.00 C ATOM 0 H THR A 15 -3.448 13.317 5.702 1.00 0.00 H new ATOM 0 HA THR A 15 -5.072 11.587 7.450 1.00 0.00 H new ATOM 0 HB THR A 15 -3.752 9.615 6.697 1.00 0.00 H new ATOM 0 HG1 THR A 15 -2.775 9.744 4.783 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.513 8.884 5.105 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.166 9.632 6.582 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.128 10.553 5.060 1.00 0.00 H new ATOM 213 N CYS A 16 -1.692 11.833 7.170 1.00 0.00 N ATOM 214 CA CYS A 16 -0.416 11.985 7.935 1.00 0.00 C ATOM 215 C CYS A 16 0.357 13.307 7.520 1.00 0.00 C ATOM 216 O CYS A 16 -0.214 14.107 6.768 1.00 0.00 O ATOM 217 CB CYS A 16 0.359 10.634 7.804 1.00 0.00 C ATOM 218 SG CYS A 16 0.502 9.850 9.432 1.00 0.00 S ATOM 0 H CYS A 16 -1.550 11.730 6.165 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.577 12.150 9.000 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.163 9.970 7.115 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.350 10.811 7.387 1.00 0.00 H new ATOM 223 N PRO A 17 1.615 13.625 7.980 1.00 0.00 N ATOM 224 CA PRO A 17 2.327 14.910 7.646 1.00 0.00 C ATOM 225 C PRO A 17 2.695 15.169 6.127 1.00 0.00 C ATOM 226 O PRO A 17 2.158 14.448 5.287 1.00 0.00 O ATOM 227 CB PRO A 17 3.543 14.845 8.601 1.00 0.00 C ATOM 228 CG PRO A 17 3.165 13.901 9.735 1.00 0.00 C ATOM 229 CD PRO A 17 2.296 12.862 9.046 1.00 0.00 C ATOM 0 HA PRO A 17 1.681 15.776 7.788 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.427 14.483 8.076 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.784 15.835 8.987 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.045 13.450 10.194 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.623 14.419 10.526 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.894 12.048 8.636 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.582 12.416 9.738 1.00 0.00 H new ATOM 237 N PRO A 18 3.536 16.154 5.674 1.00 0.00 N ATOM 238 CA PRO A 18 3.765 16.421 4.221 1.00 0.00 C ATOM 239 C PRO A 18 4.896 15.562 3.565 1.00 0.00 C ATOM 240 O PRO A 18 5.817 15.093 4.243 1.00 0.00 O ATOM 241 CB PRO A 18 4.084 17.928 4.229 1.00 0.00 C ATOM 242 CG PRO A 18 4.778 18.185 5.566 1.00 0.00 C ATOM 243 CD PRO A 18 4.118 17.204 6.537 1.00 0.00 C ATOM 0 HA PRO A 18 2.909 16.145 3.606 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.729 18.198 3.393 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.175 18.523 4.136 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.852 18.011 5.495 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.643 19.217 5.891 1.00 0.00 H new ATOM 0 HD2 PRO A 18 4.845 16.786 7.233 1.00 0.00 H new ATOM 0 HD3 PRO A 18 3.350 17.695 7.135 1.00 0.00 H new ATOM 251 N GLY A 19 4.808 15.396 2.231 1.00 0.00 N ATOM 252 CA GLY A 19 5.861 14.732 1.422 1.00 0.00 C ATOM 253 C GLY A 19 5.289 13.783 0.342 1.00 0.00 C ATOM 254 O GLY A 19 4.280 14.080 -0.308 1.00 0.00 O ATOM 0 H GLY A 19 4.010 15.715 1.681 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.475 15.493 0.940 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.517 14.166 2.084 1.00 0.00 H new ATOM 258 N GLU A 20 5.965 12.633 0.161 1.00 0.00 N ATOM 259 CA GLU A 20 5.498 11.536 -0.742 1.00 0.00 C ATOM 260 C GLU A 20 4.473 10.604 0.000 1.00 0.00 C ATOM 261 O GLU A 20 3.901 11.011 1.009 1.00 0.00 O ATOM 262 CB GLU A 20 6.752 10.772 -1.271 1.00 0.00 C ATOM 263 CG GLU A 20 7.720 11.542 -2.195 1.00 0.00 C ATOM 264 CD GLU A 20 8.876 10.639 -2.642 1.00 0.00 C ATOM 265 OE1 GLU A 20 9.869 10.513 -1.891 1.00 0.00 O ATOM 266 OE2 GLU A 20 8.788 10.037 -3.735 1.00 0.00 O ATOM 0 H GLU A 20 6.848 12.428 0.629 1.00 0.00 H new ATOM 0 HA GLU A 20 4.959 11.942 -1.598 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.319 10.419 -0.409 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.406 9.889 -1.808 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.181 11.911 -3.068 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.114 12.413 -1.672 1.00 0.00 H new ATOM 273 N ASN A 21 4.218 9.382 -0.519 1.00 0.00 N ATOM 274 CA ASN A 21 3.789 8.162 0.245 1.00 0.00 C ATOM 275 C ASN A 21 2.869 8.317 1.500 1.00 0.00 C ATOM 276 O ASN A 21 1.666 8.047 1.432 1.00 0.00 O ATOM 277 CB ASN A 21 4.942 7.122 0.497 1.00 0.00 C ATOM 278 CG ASN A 21 6.162 7.047 -0.450 1.00 0.00 C ATOM 279 OD1 ASN A 21 6.086 7.296 -1.652 1.00 0.00 O ATOM 280 ND2 ASN A 21 7.316 6.658 0.063 1.00 0.00 N ATOM 0 H ASN A 21 4.305 9.199 -1.519 1.00 0.00 H new ATOM 0 HA ASN A 21 3.093 7.757 -0.490 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.326 7.307 1.500 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.484 6.133 0.508 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.136 6.566 -0.537 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.387 6.450 1.059 1.00 0.00 H new ATOM 287 N LEU A 22 3.474 8.721 2.640 1.00 0.00 N ATOM 288 CA LEU A 22 2.811 8.859 3.960 1.00 0.00 C ATOM 289 C LEU A 22 2.583 7.442 4.533 1.00 0.00 C ATOM 290 O LEU A 22 3.559 6.816 4.953 1.00 0.00 O ATOM 291 CB LEU A 22 1.646 9.896 4.060 1.00 0.00 C ATOM 292 CG LEU A 22 1.884 11.319 3.484 1.00 0.00 C ATOM 293 CD1 LEU A 22 0.707 12.242 3.822 1.00 0.00 C ATOM 294 CD2 LEU A 22 3.204 11.983 3.922 1.00 0.00 C ATOM 0 H LEU A 22 4.463 8.967 2.670 1.00 0.00 H new ATOM 0 HA LEU A 22 3.481 9.380 4.644 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.778 9.472 3.555 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.383 10.002 5.112 1.00 0.00 H new ATOM 0 HG LEU A 22 1.963 11.175 2.406 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.893 13.234 3.410 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.209 11.836 3.392 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.599 12.313 4.904 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.281 12.972 3.470 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.221 12.078 5.008 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.045 11.370 3.598 1.00 0.00 H new ATOM 306 N CYS A 23 1.359 6.891 4.452 1.00 0.00 N ATOM 307 CA CYS A 23 1.127 5.458 4.731 1.00 0.00 C ATOM 308 C CYS A 23 1.416 4.693 3.425 1.00 0.00 C ATOM 309 O CYS A 23 0.599 4.664 2.496 1.00 0.00 O ATOM 310 CB CYS A 23 -0.291 5.139 5.262 1.00 0.00 C ATOM 311 SG CYS A 23 -1.056 6.505 6.154 1.00 0.00 S ATOM 0 H CYS A 23 0.519 7.410 4.198 1.00 0.00 H new ATOM 0 HA CYS A 23 1.792 5.148 5.537 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.929 4.862 4.423 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.236 4.272 5.921 1.00 0.00 H new ATOM 316 N TYR A 24 2.605 4.077 3.380 1.00 0.00 N ATOM 317 CA TYR A 24 3.018 3.172 2.282 1.00 0.00 C ATOM 318 C TYR A 24 1.986 2.045 1.988 1.00 0.00 C ATOM 319 O TYR A 24 1.286 1.558 2.888 1.00 0.00 O ATOM 320 CB TYR A 24 4.452 2.619 2.559 1.00 0.00 C ATOM 321 CG TYR A 24 4.866 2.090 3.965 1.00 0.00 C ATOM 322 CD1 TYR A 24 3.985 1.386 4.800 1.00 0.00 C ATOM 323 CD2 TYR A 24 6.165 2.346 4.418 1.00 0.00 C ATOM 324 CE1 TYR A 24 4.393 0.957 6.059 1.00 0.00 C ATOM 325 CE2 TYR A 24 6.578 1.902 5.672 1.00 0.00 C ATOM 326 CZ TYR A 24 5.689 1.210 6.491 1.00 0.00 C ATOM 327 OH TYR A 24 6.097 0.775 7.725 1.00 0.00 O ATOM 0 H TYR A 24 3.315 4.188 4.104 1.00 0.00 H new ATOM 0 HA TYR A 24 3.048 3.760 1.365 1.00 0.00 H new ATOM 0 HB2 TYR A 24 4.619 1.805 1.853 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.153 3.413 2.301 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.981 1.175 4.462 1.00 0.00 H new ATOM 0 HD2 TYR A 24 6.853 2.892 3.790 1.00 0.00 H new ATOM 0 HE1 TYR A 24 3.703 0.428 6.700 1.00 0.00 H new ATOM 0 HE2 TYR A 24 7.586 2.094 6.009 1.00 0.00 H new ATOM 0 HH TYR A 24 7.031 1.034 7.871 1.00 0.00 H new ATOM 337 N ARG A 25 1.895 1.642 0.711 1.00 0.00 N ATOM 338 CA ARG A 25 1.187 0.386 0.350 1.00 0.00 C ATOM 339 C ARG A 25 2.274 -0.724 0.335 1.00 0.00 C ATOM 340 O ARG A 25 2.824 -1.062 -0.711 1.00 0.00 O ATOM 341 CB ARG A 25 0.291 0.527 -0.915 1.00 0.00 C ATOM 342 CG ARG A 25 -0.612 1.792 -1.013 1.00 0.00 C ATOM 343 CD ARG A 25 -1.717 2.152 0.019 1.00 0.00 C ATOM 344 NE ARG A 25 -1.905 1.293 1.220 1.00 0.00 N ATOM 345 CZ ARG A 25 -3.033 0.628 1.541 1.00 0.00 C ATOM 346 NH1 ARG A 25 -4.057 0.447 0.709 1.00 0.00 N ATOM 347 NH2 ARG A 25 -3.119 0.121 2.756 1.00 0.00 N ATOM 0 H ARG A 25 2.291 2.150 -0.080 1.00 0.00 H new ATOM 0 HA ARG A 25 0.429 0.107 1.082 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.939 0.506 -1.791 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.352 -0.352 -0.973 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.064 2.647 -1.046 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.107 1.739 -1.983 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.519 3.165 0.369 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.667 2.179 -0.515 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.112 1.199 1.855 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.017 0.823 -0.238 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.881 -0.067 1.019 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.348 0.239 3.414 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.956 -0.389 3.038 1.00 0.00 H new ATOM 361 N LYS A 26 2.595 -1.216 1.551 1.00 0.00 N ATOM 362 CA LYS A 26 3.593 -2.282 1.813 1.00 0.00 C ATOM 363 C LYS A 26 2.812 -3.610 1.942 1.00 0.00 C ATOM 364 O LYS A 26 1.988 -3.693 2.845 1.00 0.00 O ATOM 365 CB LYS A 26 4.335 -1.941 3.147 1.00 0.00 C ATOM 366 CG LYS A 26 5.287 -3.047 3.665 1.00 0.00 C ATOM 367 CD LYS A 26 6.102 -2.710 4.928 1.00 0.00 C ATOM 368 CE LYS A 26 5.293 -2.709 6.240 1.00 0.00 C ATOM 369 NZ LYS A 26 6.167 -2.475 7.404 1.00 0.00 N ATOM 0 H LYS A 26 2.155 -0.874 2.405 1.00 0.00 H new ATOM 0 HA LYS A 26 4.331 -2.363 1.015 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.909 -1.026 3.003 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.591 -1.732 3.916 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.696 -3.940 3.868 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.984 -3.301 2.866 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.916 -3.429 5.020 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.557 -1.728 4.798 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.526 -1.936 6.197 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.778 -3.663 6.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.780 -2.969 8.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.121 -2.836 7.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.218 -1.455 7.601 1.00 0.00 H new ATOM 383 N MET A 27 3.126 -4.628 1.123 1.00 0.00 N ATOM 384 CA MET A 27 2.376 -5.922 1.034 1.00 0.00 C ATOM 385 C MET A 27 2.387 -6.774 2.370 1.00 0.00 C ATOM 386 O MET A 27 2.202 -6.241 3.468 1.00 0.00 O ATOM 387 CB MET A 27 3.020 -6.637 -0.202 1.00 0.00 C ATOM 388 CG MET A 27 2.232 -7.738 -0.917 1.00 0.00 C ATOM 389 SD MET A 27 3.370 -9.028 -1.461 1.00 0.00 S ATOM 390 CE MET A 27 2.586 -9.607 -2.975 1.00 0.00 C ATOM 0 H MET A 27 3.922 -4.588 0.486 1.00 0.00 H new ATOM 0 HA MET A 27 1.305 -5.770 0.902 1.00 0.00 H new ATOM 0 HB2 MET A 27 3.256 -5.870 -0.939 1.00 0.00 H new ATOM 0 HB3 MET A 27 3.966 -7.068 0.124 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.482 -8.158 -0.247 1.00 0.00 H new ATOM 0 HG3 MET A 27 1.699 -7.323 -1.772 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.186 -10.405 -3.413 1.00 0.00 H new ATOM 0 HE2 MET A 27 1.590 -9.986 -2.747 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.507 -8.782 -3.683 1.00 0.00 H new ATOM 400 N TRP A 28 2.641 -8.098 2.304 1.00 0.00 N ATOM 401 CA TRP A 28 3.318 -8.856 3.386 1.00 0.00 C ATOM 402 C TRP A 28 2.413 -9.208 4.611 1.00 0.00 C ATOM 403 O TRP A 28 1.199 -9.402 4.483 1.00 0.00 O ATOM 404 CB TRP A 28 4.780 -8.305 3.588 1.00 0.00 C ATOM 405 CG TRP A 28 5.822 -9.189 4.292 1.00 0.00 C ATOM 406 CD1 TRP A 28 6.584 -8.820 5.425 1.00 0.00 C ATOM 407 CD2 TRP A 28 6.199 -10.490 4.001 1.00 0.00 C ATOM 408 NE1 TRP A 28 7.444 -9.861 5.834 1.00 0.00 N ATOM 409 CE2 TRP A 28 7.161 -10.898 4.961 1.00 0.00 C ATOM 410 CE3 TRP A 28 5.780 -11.388 2.984 1.00 0.00 C ATOM 411 CZ2 TRP A 28 7.686 -12.215 4.926 1.00 0.00 C ATOM 412 CZ3 TRP A 28 6.288 -12.686 2.987 1.00 0.00 C ATOM 413 CH2 TRP A 28 7.222 -13.093 3.947 1.00 0.00 C ATOM 0 H TRP A 28 2.384 -8.674 1.502 1.00 0.00 H new ATOM 0 HA TRP A 28 3.492 -9.890 3.088 1.00 0.00 H new ATOM 0 HB2 TRP A 28 5.175 -8.052 2.604 1.00 0.00 H new ATOM 0 HB3 TRP A 28 4.705 -7.374 4.150 1.00 0.00 H new ATOM 0 HD1 TRP A 28 6.516 -7.861 5.916 1.00 0.00 H new ATOM 0 HE1 TRP A 28 8.120 -9.852 6.598 1.00 0.00 H new ATOM 0 HE3 TRP A 28 5.082 -11.072 2.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 8.430 -12.531 5.643 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 5.956 -13.389 2.237 1.00 0.00 H new ATOM 0 HH2 TRP A 28 7.591 -14.108 3.929 1.00 0.00 H new ATOM 424 N CYS A 29 3.066 -9.459 5.754 1.00 0.00 N ATOM 425 CA CYS A 29 2.602 -10.447 6.760 1.00 0.00 C ATOM 426 C CYS A 29 3.353 -10.332 8.118 1.00 0.00 C ATOM 427 O CYS A 29 2.716 -10.372 9.177 1.00 0.00 O ATOM 428 CB CYS A 29 2.727 -11.895 6.213 1.00 0.00 C ATOM 429 SG CYS A 29 1.581 -12.872 7.164 1.00 0.00 S ATOM 0 H CYS A 29 3.932 -8.987 6.015 1.00 0.00 H new ATOM 0 HA CYS A 29 1.554 -10.216 6.948 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.487 -11.934 5.151 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.745 -12.268 6.323 1.00 0.00 H new ATOM 434 N ASP A 30 4.707 -10.254 8.066 1.00 0.00 N ATOM 435 CA ASP A 30 5.610 -10.218 9.248 1.00 0.00 C ATOM 436 C ASP A 30 5.653 -11.636 9.906 1.00 0.00 C ATOM 437 O ASP A 30 6.330 -12.522 9.373 1.00 0.00 O ATOM 438 CB ASP A 30 5.382 -8.958 10.149 1.00 0.00 C ATOM 439 CG ASP A 30 6.554 -8.609 11.075 1.00 0.00 C ATOM 440 OD1 ASP A 30 6.628 -9.152 12.200 1.00 0.00 O ATOM 441 OD2 ASP A 30 7.402 -7.774 10.687 1.00 0.00 O ATOM 0 H ASP A 30 5.214 -10.213 7.182 1.00 0.00 H new ATOM 0 HA ASP A 30 6.646 -10.038 8.960 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.177 -8.102 9.507 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.492 -9.120 10.757 1.00 0.00 H new ATOM 446 N ALA A 31 4.904 -11.865 11.005 1.00 0.00 N ATOM 447 CA ALA A 31 4.761 -13.206 11.629 1.00 0.00 C ATOM 448 C ALA A 31 3.489 -13.979 11.171 1.00 0.00 C ATOM 449 O ALA A 31 3.645 -15.109 10.699 1.00 0.00 O ATOM 450 CB ALA A 31 4.893 -13.087 13.159 1.00 0.00 C ATOM 0 H ALA A 31 4.382 -11.132 11.486 1.00 0.00 H new ATOM 0 HA ALA A 31 5.580 -13.829 11.269 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.787 -14.073 13.611 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.871 -12.676 13.409 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.114 -12.427 13.541 1.00 0.00 H new ATOM 456 N PHE A 32 2.261 -13.421 11.313 1.00 0.00 N ATOM 457 CA PHE A 32 0.999 -14.154 10.975 1.00 0.00 C ATOM 458 C PHE A 32 0.101 -13.398 9.957 1.00 0.00 C ATOM 459 O PHE A 32 -0.023 -12.169 9.988 1.00 0.00 O ATOM 460 CB PHE A 32 0.156 -14.458 12.249 1.00 0.00 C ATOM 461 CG PHE A 32 0.777 -15.475 13.220 1.00 0.00 C ATOM 462 CD1 PHE A 32 0.899 -16.820 12.851 1.00 0.00 C ATOM 463 CD2 PHE A 32 1.232 -15.061 14.475 1.00 0.00 C ATOM 464 CE1 PHE A 32 1.484 -17.734 13.723 1.00 0.00 C ATOM 465 CE2 PHE A 32 1.817 -15.977 15.345 1.00 0.00 C ATOM 466 CZ PHE A 32 1.944 -17.313 14.968 1.00 0.00 C ATOM 0 H PHE A 32 2.110 -12.472 11.656 1.00 0.00 H new ATOM 0 HA PHE A 32 1.329 -15.084 10.512 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -0.012 -13.524 12.785 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.821 -14.827 11.938 1.00 0.00 H new ATOM 0 HD1 PHE A 32 0.538 -17.149 11.888 1.00 0.00 H new ATOM 0 HD2 PHE A 32 1.129 -14.027 14.771 1.00 0.00 H new ATOM 0 HE1 PHE A 32 1.581 -18.770 13.434 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.172 -15.653 16.312 1.00 0.00 H new ATOM 0 HZ PHE A 32 2.400 -18.023 15.643 1.00 0.00 H new ATOM 476 N CYS A 33 -0.593 -14.197 9.115 1.00 0.00 N ATOM 477 CA CYS A 33 -1.764 -13.737 8.325 1.00 0.00 C ATOM 478 C CYS A 33 -2.952 -14.695 8.589 1.00 0.00 C ATOM 479 O CYS A 33 -3.811 -14.370 9.415 1.00 0.00 O ATOM 480 CB CYS A 33 -1.407 -13.519 6.834 1.00 0.00 C ATOM 481 SG CYS A 33 -0.246 -12.160 6.777 1.00 0.00 S ATOM 0 H CYS A 33 -0.360 -15.178 8.962 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.081 -12.747 8.653 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.969 -14.420 6.405 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.300 -13.290 6.252 1.00 0.00 H new ATOM 486 N SER A 34 -3.038 -15.839 7.868 1.00 0.00 N ATOM 487 CA SER A 34 -4.285 -16.662 7.753 1.00 0.00 C ATOM 488 C SER A 34 -5.586 -15.848 7.399 1.00 0.00 C ATOM 489 O SER A 34 -6.616 -15.943 8.073 1.00 0.00 O ATOM 490 CB SER A 34 -4.413 -17.604 8.979 1.00 0.00 C ATOM 491 OG SER A 34 -3.333 -18.531 9.029 1.00 0.00 O ATOM 0 H SER A 34 -2.250 -16.224 7.347 1.00 0.00 H new ATOM 0 HA SER A 34 -4.180 -17.293 6.870 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.432 -17.013 9.895 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.358 -18.145 8.929 1.00 0.00 H new ATOM 0 HG SER A 34 -3.436 -19.112 9.812 1.00 0.00 H new ATOM 497 N SER A 35 -5.481 -15.009 6.351 1.00 0.00 N ATOM 498 CA SER A 35 -6.432 -13.907 6.053 1.00 0.00 C ATOM 499 C SER A 35 -6.696 -13.854 4.518 1.00 0.00 C ATOM 500 O SER A 35 -5.945 -14.424 3.716 1.00 0.00 O ATOM 501 CB SER A 35 -5.799 -12.599 6.597 1.00 0.00 C ATOM 502 OG SER A 35 -6.690 -11.496 6.488 1.00 0.00 O ATOM 0 H SER A 35 -4.722 -15.074 5.673 1.00 0.00 H new ATOM 0 HA SER A 35 -7.400 -14.056 6.531 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.518 -12.738 7.641 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.883 -12.382 6.047 1.00 0.00 H new ATOM 0 HG SER A 35 -6.258 -10.690 6.842 1.00 0.00 H new ATOM 508 N ARG A 36 -7.779 -13.165 4.107 1.00 0.00 N ATOM 509 CA ARG A 36 -8.153 -13.045 2.666 1.00 0.00 C ATOM 510 C ARG A 36 -8.444 -11.581 2.229 1.00 0.00 C ATOM 511 O ARG A 36 -9.577 -11.168 1.970 1.00 0.00 O ATOM 512 CB ARG A 36 -9.254 -14.089 2.299 1.00 0.00 C ATOM 513 CG ARG A 36 -8.708 -15.290 1.484 1.00 0.00 C ATOM 514 CD ARG A 36 -9.249 -16.677 1.879 1.00 0.00 C ATOM 515 NE ARG A 36 -8.775 -17.176 3.202 1.00 0.00 N ATOM 516 CZ ARG A 36 -7.520 -17.607 3.466 1.00 0.00 C ATOM 517 NH1 ARG A 36 -6.529 -17.590 2.578 1.00 0.00 N ATOM 518 NH2 ARG A 36 -7.260 -18.071 4.672 1.00 0.00 N ATOM 0 H ARG A 36 -8.414 -12.682 4.742 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.285 -13.305 2.060 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -9.715 -14.459 3.215 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -10.038 -13.595 1.725 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -8.933 -15.121 0.431 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.622 -15.305 1.580 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.338 -16.638 1.890 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.963 -17.396 1.111 1.00 0.00 H new ATOM 0 HE ARG A 36 -9.449 -17.194 3.967 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.695 -17.237 1.635 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.604 -17.930 2.840 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -7.996 -18.098 5.378 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.323 -18.403 4.900 1.00 0.00 H new ATOM 532 N GLY A 37 -7.335 -10.848 2.069 1.00 0.00 N ATOM 533 CA GLY A 37 -7.225 -9.663 1.211 1.00 0.00 C ATOM 534 C GLY A 37 -6.107 -8.745 1.754 1.00 0.00 C ATOM 535 O GLY A 37 -6.441 -7.643 2.185 1.00 0.00 O ATOM 0 H GLY A 37 -6.463 -11.071 2.548 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.002 -9.961 0.186 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.174 -9.126 1.188 1.00 0.00 H new ATOM 539 N LYS A 38 -4.786 -9.042 1.828 1.00 0.00 N ATOM 540 CA LYS A 38 -4.117 -10.300 1.370 1.00 0.00 C ATOM 541 C LYS A 38 -2.723 -9.980 0.742 1.00 0.00 C ATOM 542 O LYS A 38 -2.408 -10.482 -0.340 1.00 0.00 O ATOM 543 CB LYS A 38 -4.018 -11.346 2.531 1.00 0.00 C ATOM 544 CG LYS A 38 -3.179 -12.637 2.359 1.00 0.00 C ATOM 545 CD LYS A 38 -3.747 -13.731 1.418 1.00 0.00 C ATOM 546 CE LYS A 38 -3.343 -13.684 -0.074 1.00 0.00 C ATOM 547 NZ LYS A 38 -4.435 -13.226 -0.955 1.00 0.00 N ATOM 0 H LYS A 38 -4.119 -8.382 2.228 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.730 -10.755 0.592 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -3.627 -10.822 3.403 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -5.035 -11.654 2.774 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -2.193 -12.353 1.990 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -3.035 -13.080 3.344 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -3.448 -14.701 1.815 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -4.835 -13.686 1.471 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -2.487 -13.020 -0.192 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -3.022 -14.677 -0.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -4.295 -13.612 -1.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -5.347 -13.556 -0.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -4.434 -12.187 -0.998 1.00 0.00 H new ATOM 561 N VAL A 39 -1.828 -9.197 1.373 1.00 0.00 N ATOM 562 CA VAL A 39 -1.603 -7.773 0.979 1.00 0.00 C ATOM 563 C VAL A 39 -1.839 -6.820 2.205 1.00 0.00 C ATOM 564 O VAL A 39 -2.800 -6.945 2.971 1.00 0.00 O ATOM 565 CB VAL A 39 -2.207 -7.263 -0.405 1.00 0.00 C ATOM 566 CG1 VAL A 39 -3.268 -6.146 -0.300 1.00 0.00 C ATOM 567 CG2 VAL A 39 -1.086 -6.932 -1.403 1.00 0.00 C ATOM 0 H VAL A 39 -1.249 -9.512 2.151 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.548 -7.733 0.706 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.780 -8.104 -0.795 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -3.611 -5.875 -1.298 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.113 -6.501 0.290 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -2.830 -5.272 0.183 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.523 -6.586 -2.340 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.450 -6.150 -0.989 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.489 -7.825 -1.589 1.00 0.00 H new ATOM 577 N VAL A 40 -0.969 -5.807 2.263 1.00 0.00 N ATOM 578 CA VAL A 40 -1.137 -4.531 3.004 1.00 0.00 C ATOM 579 C VAL A 40 -1.537 -4.549 4.512 1.00 0.00 C ATOM 580 O VAL A 40 -2.667 -4.899 4.857 1.00 0.00 O ATOM 581 CB VAL A 40 -1.720 -3.320 2.197 1.00 0.00 C ATOM 582 CG1 VAL A 40 -1.003 -3.035 0.852 1.00 0.00 C ATOM 583 CG2 VAL A 40 -3.257 -3.326 2.065 1.00 0.00 C ATOM 0 H VAL A 40 -0.076 -5.847 1.771 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.071 -4.328 3.102 1.00 0.00 H new ATOM 0 HB VAL A 40 -1.486 -2.464 2.830 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.473 -2.182 0.363 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.047 -2.813 1.040 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.079 -3.910 0.207 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -3.576 -2.455 1.493 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -3.575 -4.233 1.551 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.708 -3.294 3.057 1.00 0.00 H new ATOM 593 N GLU A 41 -0.638 -4.027 5.375 1.00 0.00 N ATOM 594 CA GLU A 41 -1.045 -3.313 6.614 1.00 0.00 C ATOM 595 C GLU A 41 -1.015 -1.777 6.272 1.00 0.00 C ATOM 596 O GLU A 41 -1.803 -1.381 5.407 1.00 0.00 O ATOM 597 CB GLU A 41 -0.192 -3.854 7.798 1.00 0.00 C ATOM 598 CG GLU A 41 -0.630 -3.325 9.185 1.00 0.00 C ATOM 599 CD GLU A 41 0.227 -3.888 10.321 1.00 0.00 C ATOM 600 OE1 GLU A 41 -0.090 -4.987 10.831 1.00 0.00 O ATOM 601 OE2 GLU A 41 1.224 -3.236 10.706 1.00 0.00 O ATOM 0 H GLU A 41 0.372 -4.084 5.241 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.062 -3.492 6.964 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.245 -4.943 7.803 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.852 -3.587 7.632 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.568 -2.237 9.192 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.674 -3.586 9.357 1.00 0.00 H new ATOM 608 N LEU A 42 -0.174 -0.927 6.920 1.00 0.00 N ATOM 609 CA LEU A 42 -0.124 0.568 6.733 1.00 0.00 C ATOM 610 C LEU A 42 0.834 1.243 7.791 1.00 0.00 C ATOM 611 O LEU A 42 1.140 0.658 8.838 1.00 0.00 O ATOM 612 CB LEU A 42 -1.515 1.291 6.644 1.00 0.00 C ATOM 613 CG LEU A 42 -2.553 1.036 7.779 1.00 0.00 C ATOM 614 CD1 LEU A 42 -2.425 2.045 8.935 1.00 0.00 C ATOM 615 CD2 LEU A 42 -3.995 1.009 7.237 1.00 0.00 C ATOM 0 H LEU A 42 0.507 -1.259 7.604 1.00 0.00 H new ATOM 0 HA LEU A 42 0.297 0.708 5.738 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.330 2.364 6.597 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.978 1.006 5.699 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.323 0.050 8.184 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -3.171 1.821 9.697 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.428 1.974 9.371 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.585 3.055 8.556 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.689 0.829 8.058 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.226 1.966 6.770 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.091 0.213 6.499 1.00 0.00 H new ATOM 627 N GLY A 43 1.294 2.493 7.532 1.00 0.00 N ATOM 628 CA GLY A 43 2.197 3.236 8.463 1.00 0.00 C ATOM 629 C GLY A 43 2.192 4.787 8.325 1.00 0.00 C ATOM 630 O GLY A 43 1.188 5.377 7.924 1.00 0.00 O ATOM 0 H GLY A 43 1.057 3.012 6.687 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.921 2.981 9.486 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.216 2.881 8.310 1.00 0.00 H new ATOM 634 N CYS A 44 3.306 5.454 8.700 1.00 0.00 N ATOM 635 CA CYS A 44 3.557 6.900 8.395 1.00 0.00 C ATOM 636 C CYS A 44 5.095 7.083 8.215 1.00 0.00 C ATOM 637 O CYS A 44 5.866 6.957 9.174 1.00 0.00 O ATOM 638 CB CYS A 44 2.968 7.887 9.434 1.00 0.00 C ATOM 639 SG CYS A 44 1.168 7.962 9.284 1.00 0.00 S ATOM 0 H CYS A 44 4.063 5.014 9.223 1.00 0.00 H new ATOM 0 HA CYS A 44 3.026 7.154 7.477 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.242 7.572 10.441 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.393 8.879 9.284 1.00 0.00 H new ATOM 644 N ALA A 45 5.534 7.315 6.959 1.00 0.00 N ATOM 645 CA ALA A 45 6.894 6.933 6.489 1.00 0.00 C ATOM 646 C ALA A 45 7.501 7.926 5.450 1.00 0.00 C ATOM 647 O ALA A 45 8.515 8.557 5.764 1.00 0.00 O ATOM 648 CB ALA A 45 6.841 5.483 5.951 1.00 0.00 C ATOM 0 H ALA A 45 4.965 7.768 6.244 1.00 0.00 H new ATOM 0 HA ALA A 45 7.574 6.986 7.339 1.00 0.00 H new ATOM 0 HB1 ALA A 45 7.831 5.188 5.602 1.00 0.00 H new ATOM 0 HB2 ALA A 45 6.521 4.811 6.747 1.00 0.00 H new ATOM 0 HB3 ALA A 45 6.134 5.428 5.124 1.00 0.00 H new ATOM 654 N ALA A 46 6.935 8.039 4.221 1.00 0.00 N ATOM 655 CA ALA A 46 7.510 8.852 3.102 1.00 0.00 C ATOM 656 C ALA A 46 8.900 8.415 2.505 1.00 0.00 C ATOM 657 O ALA A 46 9.575 9.248 1.891 1.00 0.00 O ATOM 658 CB ALA A 46 7.409 10.367 3.419 1.00 0.00 C ATOM 0 H ALA A 46 6.064 7.570 3.971 1.00 0.00 H new ATOM 0 HA ALA A 46 6.867 8.620 2.253 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.832 10.940 2.594 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.363 10.642 3.553 1.00 0.00 H new ATOM 0 HB3 ALA A 46 7.961 10.585 4.333 1.00 0.00 H new ATOM 664 N THR A 47 9.316 7.127 2.634 1.00 0.00 N ATOM 665 CA THR A 47 10.695 6.669 2.266 1.00 0.00 C ATOM 666 C THR A 47 10.813 5.277 1.550 1.00 0.00 C ATOM 667 O THR A 47 11.640 5.181 0.642 1.00 0.00 O ATOM 668 CB THR A 47 11.653 6.808 3.493 1.00 0.00 C ATOM 669 OG1 THR A 47 13.007 6.647 3.082 1.00 0.00 O ATOM 670 CG2 THR A 47 11.391 5.854 4.674 1.00 0.00 C ATOM 0 H THR A 47 8.719 6.381 2.991 1.00 0.00 H new ATOM 0 HA THR A 47 11.014 7.347 1.475 1.00 0.00 H new ATOM 0 HB THR A 47 11.448 7.811 3.868 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.598 6.738 3.859 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.118 6.045 5.464 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.385 6.019 5.059 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.485 4.822 4.336 1.00 0.00 H new ATOM 678 N CYS A 48 10.097 4.211 1.992 1.00 0.00 N ATOM 679 CA CYS A 48 10.370 2.781 1.637 1.00 0.00 C ATOM 680 C CYS A 48 11.773 2.254 2.113 1.00 0.00 C ATOM 681 O CYS A 48 12.721 2.355 1.327 1.00 0.00 O ATOM 682 CB CYS A 48 9.974 2.335 0.206 1.00 0.00 C ATOM 683 SG CYS A 48 10.736 3.307 -1.108 1.00 0.00 S ATOM 0 H CYS A 48 9.298 4.316 2.617 1.00 0.00 H new ATOM 0 HA CYS A 48 9.642 2.250 2.251 1.00 0.00 H new ATOM 0 HB2 CYS A 48 10.249 1.288 0.075 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.890 2.395 0.106 1.00 0.00 H new ATOM 688 N PRO A 49 11.961 1.695 3.352 1.00 0.00 N ATOM 689 CA PRO A 49 13.308 1.335 3.891 1.00 0.00 C ATOM 690 C PRO A 49 13.793 -0.154 3.816 1.00 0.00 C ATOM 691 O PRO A 49 15.013 -0.362 3.850 1.00 0.00 O ATOM 692 CB PRO A 49 13.168 1.804 5.354 1.00 0.00 C ATOM 693 CG PRO A 49 11.712 1.510 5.725 1.00 0.00 C ATOM 694 CD PRO A 49 10.939 1.739 4.424 1.00 0.00 C ATOM 0 HA PRO A 49 14.083 1.795 3.278 1.00 0.00 H new ATOM 0 HB2 PRO A 49 13.858 1.270 6.008 1.00 0.00 H new ATOM 0 HB3 PRO A 49 13.394 2.866 5.452 1.00 0.00 H new ATOM 0 HG2 PRO A 49 11.591 0.488 6.085 1.00 0.00 H new ATOM 0 HG3 PRO A 49 11.362 2.171 6.518 1.00 0.00 H new ATOM 0 HD2 PRO A 49 10.180 0.971 4.276 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.423 2.699 4.437 1.00 0.00 H new ATOM 702 N SER A 50 12.899 -1.170 3.795 1.00 0.00 N ATOM 703 CA SER A 50 13.284 -2.600 4.031 1.00 0.00 C ATOM 704 C SER A 50 13.282 -3.344 2.657 1.00 0.00 C ATOM 705 O SER A 50 14.106 -2.993 1.805 1.00 0.00 O ATOM 706 CB SER A 50 12.395 -3.169 5.172 1.00 0.00 C ATOM 707 OG SER A 50 12.513 -2.402 6.369 1.00 0.00 O ATOM 0 H SER A 50 11.904 -1.036 3.618 1.00 0.00 H new ATOM 0 HA SER A 50 14.300 -2.736 4.401 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.354 -3.181 4.850 1.00 0.00 H new ATOM 0 HB3 SER A 50 12.679 -4.202 5.373 1.00 0.00 H new ATOM 0 HG SER A 50 11.939 -2.788 7.063 1.00 0.00 H new ATOM 713 N LYS A 51 12.339 -4.278 2.387 1.00 0.00 N ATOM 714 CA LYS A 51 11.744 -4.488 1.031 1.00 0.00 C ATOM 715 C LYS A 51 12.733 -4.872 -0.115 1.00 0.00 C ATOM 716 O LYS A 51 13.293 -3.965 -0.731 1.00 0.00 O ATOM 717 CB LYS A 51 10.851 -3.255 0.684 1.00 0.00 C ATOM 718 CG LYS A 51 9.999 -3.347 -0.604 1.00 0.00 C ATOM 719 CD LYS A 51 10.516 -2.507 -1.796 1.00 0.00 C ATOM 720 CE LYS A 51 10.925 -3.326 -3.031 1.00 0.00 C ATOM 721 NZ LYS A 51 9.769 -3.917 -3.698 1.00 0.00 N ATOM 0 H LYS A 51 11.965 -4.909 3.096 1.00 0.00 H new ATOM 0 HA LYS A 51 11.138 -5.391 1.096 1.00 0.00 H new ATOM 0 HB2 LYS A 51 10.179 -3.076 1.523 1.00 0.00 H new ATOM 0 HB3 LYS A 51 11.497 -2.381 0.601 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.946 -4.391 -0.912 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.982 -3.031 -0.371 1.00 0.00 H new ATOM 0 HD2 LYS A 51 9.740 -1.799 -2.087 1.00 0.00 H new ATOM 0 HD3 LYS A 51 11.374 -1.921 -1.465 1.00 0.00 H new ATOM 0 HE2 LYS A 51 11.460 -2.685 -3.731 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.614 -4.115 -2.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 10.038 -4.832 -4.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 9.006 -4.061 -3.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.439 -3.279 -4.450 1.00 0.00 H new ATOM 735 N LYS A 52 12.945 -6.170 -0.426 1.00 0.00 N ATOM 736 CA LYS A 52 13.722 -6.585 -1.638 1.00 0.00 C ATOM 737 C LYS A 52 13.165 -7.924 -2.227 1.00 0.00 C ATOM 738 O LYS A 52 12.475 -7.800 -3.250 1.00 0.00 O ATOM 739 CB LYS A 52 15.290 -6.473 -1.611 1.00 0.00 C ATOM 740 CG LYS A 52 15.942 -5.732 -0.424 1.00 0.00 C ATOM 741 CD LYS A 52 17.478 -5.763 -0.344 1.00 0.00 C ATOM 742 CE LYS A 52 18.087 -4.812 0.701 1.00 0.00 C ATOM 743 NZ LYS A 52 18.086 -3.430 0.201 1.00 0.00 N ATOM 0 H LYS A 52 12.597 -6.949 0.133 1.00 0.00 H new ATOM 0 HA LYS A 52 13.528 -5.783 -2.350 1.00 0.00 H new ATOM 0 HB2 LYS A 52 15.698 -7.483 -1.639 1.00 0.00 H new ATOM 0 HB3 LYS A 52 15.605 -5.977 -2.529 1.00 0.00 H new ATOM 0 HG2 LYS A 52 15.625 -4.690 -0.459 1.00 0.00 H new ATOM 0 HG3 LYS A 52 15.545 -6.155 0.499 1.00 0.00 H new ATOM 0 HD2 LYS A 52 17.796 -6.781 -0.118 1.00 0.00 H new ATOM 0 HD3 LYS A 52 17.884 -5.512 -1.324 1.00 0.00 H new ATOM 0 HE2 LYS A 52 17.518 -4.870 1.629 1.00 0.00 H new ATOM 0 HE3 LYS A 52 19.106 -5.121 0.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 18.500 -2.801 0.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 18.648 -3.376 -0.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 17.109 -3.133 0.003 1.00 0.00 H new ATOM 757 N PRO A 53 13.401 -9.192 -1.757 1.00 0.00 N ATOM 758 CA PRO A 53 13.172 -10.399 -2.597 1.00 0.00 C ATOM 759 C PRO A 53 11.711 -10.906 -2.727 1.00 0.00 C ATOM 760 O PRO A 53 11.217 -11.059 -3.846 1.00 0.00 O ATOM 761 CB PRO A 53 14.152 -11.454 -2.037 1.00 0.00 C ATOM 762 CG PRO A 53 14.689 -10.921 -0.708 1.00 0.00 C ATOM 763 CD PRO A 53 14.097 -9.522 -0.487 1.00 0.00 C ATOM 0 HA PRO A 53 13.362 -10.153 -3.642 1.00 0.00 H new ATOM 0 HB2 PRO A 53 13.646 -12.408 -1.891 1.00 0.00 H new ATOM 0 HB3 PRO A 53 14.968 -11.630 -2.738 1.00 0.00 H new ATOM 0 HG2 PRO A 53 14.412 -11.586 0.110 1.00 0.00 H new ATOM 0 HG3 PRO A 53 15.778 -10.876 -0.727 1.00 0.00 H new ATOM 0 HD2 PRO A 53 13.405 -9.515 0.355 1.00 0.00 H new ATOM 0 HD3 PRO A 53 14.877 -8.794 -0.264 1.00 0.00 H new ATOM 771 N TYR A 54 11.055 -11.245 -1.607 1.00 0.00 N ATOM 772 CA TYR A 54 9.977 -12.260 -1.585 1.00 0.00 C ATOM 773 C TYR A 54 8.619 -11.824 -2.224 1.00 0.00 C ATOM 774 O TYR A 54 8.114 -12.582 -3.057 1.00 0.00 O ATOM 775 CB TYR A 54 9.717 -12.945 -0.198 1.00 0.00 C ATOM 776 CG TYR A 54 10.757 -13.009 0.955 1.00 0.00 C ATOM 777 CD1 TYR A 54 11.486 -11.909 1.401 1.00 0.00 C ATOM 778 CD2 TYR A 54 10.840 -14.209 1.682 1.00 0.00 C ATOM 779 CE1 TYR A 54 12.308 -11.985 2.519 1.00 0.00 C ATOM 780 CE2 TYR A 54 11.643 -14.286 2.814 1.00 0.00 C ATOM 781 CZ TYR A 54 12.373 -13.188 3.237 1.00 0.00 C ATOM 782 OH TYR A 54 13.152 -13.263 4.362 1.00 0.00 O ATOM 0 H TYR A 54 11.250 -10.831 -0.696 1.00 0.00 H new ATOM 0 HA TYR A 54 10.414 -13.012 -2.241 1.00 0.00 H new ATOM 0 HB2 TYR A 54 8.833 -12.461 0.218 1.00 0.00 H new ATOM 0 HB3 TYR A 54 9.443 -13.977 -0.416 1.00 0.00 H new ATOM 0 HD1 TYR A 54 11.411 -10.974 0.865 1.00 0.00 H new ATOM 0 HD2 TYR A 54 10.278 -15.074 1.360 1.00 0.00 H new ATOM 0 HE1 TYR A 54 12.889 -11.129 2.831 1.00 0.00 H new ATOM 0 HE2 TYR A 54 11.698 -15.211 3.369 1.00 0.00 H new ATOM 0 HH TYR A 54 13.088 -14.163 4.745 1.00 0.00 H new ATOM 792 N GLU A 55 7.873 -10.753 -1.887 1.00 0.00 N ATOM 793 CA GLU A 55 8.379 -9.449 -1.351 1.00 0.00 C ATOM 794 C GLU A 55 7.277 -8.363 -1.587 1.00 0.00 C ATOM 795 O GLU A 55 6.120 -8.671 -1.889 1.00 0.00 O ATOM 796 CB GLU A 55 8.739 -9.479 0.170 1.00 0.00 C ATOM 797 CG GLU A 55 9.838 -8.469 0.606 1.00 0.00 C ATOM 798 CD GLU A 55 10.300 -8.595 2.064 1.00 0.00 C ATOM 799 OE1 GLU A 55 9.456 -8.789 2.968 1.00 0.00 O ATOM 800 OE2 GLU A 55 11.522 -8.492 2.313 1.00 0.00 O ATOM 0 H GLU A 55 6.857 -10.761 -1.980 1.00 0.00 H new ATOM 0 HA GLU A 55 9.305 -9.226 -1.881 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.835 -9.280 0.746 1.00 0.00 H new ATOM 0 HB3 GLU A 55 9.068 -10.485 0.430 1.00 0.00 H new ATOM 0 HG2 GLU A 55 10.703 -8.595 -0.045 1.00 0.00 H new ATOM 0 HG3 GLU A 55 9.464 -7.458 0.446 1.00 0.00 H new ATOM 807 N GLU A 56 7.617 -7.081 -1.356 1.00 0.00 N ATOM 808 CA GLU A 56 6.600 -6.042 -1.011 1.00 0.00 C ATOM 809 C GLU A 56 6.299 -5.054 -2.167 1.00 0.00 C ATOM 810 O GLU A 56 7.119 -4.843 -3.062 1.00 0.00 O ATOM 811 CB GLU A 56 7.038 -5.266 0.264 1.00 0.00 C ATOM 812 CG GLU A 56 6.962 -6.060 1.576 1.00 0.00 C ATOM 813 CD GLU A 56 7.778 -5.528 2.759 1.00 0.00 C ATOM 814 OE1 GLU A 56 8.344 -4.413 2.707 1.00 0.00 O ATOM 815 OE2 GLU A 56 7.849 -6.255 3.771 1.00 0.00 O ATOM 0 H GLU A 56 8.574 -6.732 -1.399 1.00 0.00 H new ATOM 0 HA GLU A 56 5.669 -6.576 -0.821 1.00 0.00 H new ATOM 0 HB2 GLU A 56 8.063 -4.923 0.126 1.00 0.00 H new ATOM 0 HB3 GLU A 56 6.414 -4.377 0.360 1.00 0.00 H new ATOM 0 HG2 GLU A 56 5.917 -6.111 1.881 1.00 0.00 H new ATOM 0 HG3 GLU A 56 7.285 -7.081 1.373 1.00 0.00 H new ATOM 822 N VAL A 57 5.128 -4.382 -2.086 1.00 0.00 N ATOM 823 CA VAL A 57 4.873 -3.091 -2.784 1.00 0.00 C ATOM 824 C VAL A 57 5.460 -1.900 -1.930 1.00 0.00 C ATOM 825 O VAL A 57 6.087 -2.063 -0.877 1.00 0.00 O ATOM 826 CB VAL A 57 3.407 -3.040 -3.369 1.00 0.00 C ATOM 827 CG1 VAL A 57 2.242 -3.475 -2.451 1.00 0.00 C ATOM 828 CG2 VAL A 57 3.042 -1.719 -4.094 1.00 0.00 C ATOM 0 H VAL A 57 4.334 -4.713 -1.539 1.00 0.00 H new ATOM 0 HA VAL A 57 5.433 -2.975 -3.712 1.00 0.00 H new ATOM 0 HB VAL A 57 3.497 -3.838 -4.106 1.00 0.00 H new ATOM 0 HG11 VAL A 57 1.300 -3.386 -2.992 1.00 0.00 H new ATOM 0 HG12 VAL A 57 2.388 -4.511 -2.144 1.00 0.00 H new ATOM 0 HG13 VAL A 57 2.216 -2.836 -1.569 1.00 0.00 H new ATOM 0 HG21 VAL A 57 2.017 -1.777 -4.462 1.00 0.00 H new ATOM 0 HG22 VAL A 57 3.131 -0.885 -3.398 1.00 0.00 H new ATOM 0 HG23 VAL A 57 3.720 -1.565 -4.933 1.00 0.00 H new ATOM 838 N THR A 58 5.394 -0.699 -2.506 1.00 0.00 N ATOM 839 CA THR A 58 6.505 0.285 -2.476 1.00 0.00 C ATOM 840 C THR A 58 6.023 1.657 -1.938 1.00 0.00 C ATOM 841 O THR A 58 4.839 1.932 -1.713 1.00 0.00 O ATOM 842 CB THR A 58 7.134 0.399 -3.928 1.00 0.00 C ATOM 843 OG1 THR A 58 6.251 0.017 -4.988 1.00 0.00 O ATOM 844 CG2 THR A 58 8.456 -0.362 -4.088 1.00 0.00 C ATOM 0 H THR A 58 4.571 -0.369 -3.011 1.00 0.00 H new ATOM 0 HA THR A 58 7.279 -0.058 -1.789 1.00 0.00 H new ATOM 0 HB THR A 58 7.328 1.468 -4.018 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.710 0.116 -5.848 1.00 0.00 H new ATOM 0 HG21 THR A 58 8.826 -0.238 -5.106 1.00 0.00 H new ATOM 0 HG22 THR A 58 9.190 0.032 -3.385 1.00 0.00 H new ATOM 0 HG23 THR A 58 8.293 -1.421 -3.887 1.00 0.00 H new ATOM 852 N CYS A 59 7.016 2.557 -1.855 1.00 0.00 N ATOM 853 CA CYS A 59 6.894 3.976 -2.266 1.00 0.00 C ATOM 854 C CYS A 59 5.838 4.274 -3.384 1.00 0.00 C ATOM 855 O CYS A 59 5.978 3.805 -4.519 1.00 0.00 O ATOM 856 CB CYS A 59 8.304 4.513 -2.691 1.00 0.00 C ATOM 857 SG CYS A 59 9.612 3.249 -2.762 1.00 0.00 S ATOM 0 H CYS A 59 7.941 2.322 -1.496 1.00 0.00 H new ATOM 0 HA CYS A 59 6.513 4.501 -1.390 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.218 4.983 -3.671 1.00 0.00 H new ATOM 0 HB3 CYS A 59 8.607 5.291 -1.990 1.00 0.00 H new ATOM 862 N CYS A 60 4.787 5.034 -3.031 1.00 0.00 N ATOM 863 CA CYS A 60 3.802 5.554 -4.006 1.00 0.00 C ATOM 864 C CYS A 60 4.399 6.721 -4.841 1.00 0.00 C ATOM 865 O CYS A 60 4.804 7.754 -4.291 1.00 0.00 O ATOM 866 CB CYS A 60 2.551 6.091 -3.265 1.00 0.00 C ATOM 867 SG CYS A 60 1.374 4.828 -2.758 1.00 0.00 S ATOM 0 H CYS A 60 4.593 5.306 -2.067 1.00 0.00 H new ATOM 0 HA CYS A 60 3.534 4.730 -4.668 1.00 0.00 H new ATOM 0 HB2 CYS A 60 2.877 6.639 -2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 60 2.041 6.804 -3.912 1.00 0.00 H new ATOM 872 N SER A 61 4.344 6.587 -6.176 1.00 0.00 N ATOM 873 CA SER A 61 4.422 7.766 -7.084 1.00 0.00 C ATOM 874 C SER A 61 3.138 8.674 -7.146 1.00 0.00 C ATOM 875 O SER A 61 3.174 9.691 -7.840 1.00 0.00 O ATOM 876 CB SER A 61 4.799 7.263 -8.501 1.00 0.00 C ATOM 877 OG SER A 61 5.309 8.332 -9.294 1.00 0.00 O ATOM 0 H SER A 61 4.247 5.692 -6.655 1.00 0.00 H new ATOM 0 HA SER A 61 5.184 8.423 -6.664 1.00 0.00 H new ATOM 0 HB2 SER A 61 5.545 6.471 -8.425 1.00 0.00 H new ATOM 0 HB3 SER A 61 3.923 6.831 -8.984 1.00 0.00 H new ATOM 0 HG SER A 61 4.801 9.149 -9.108 1.00 0.00 H new ATOM 883 N THR A 62 2.005 8.304 -6.491 1.00 0.00 N ATOM 884 CA THR A 62 0.665 8.871 -6.805 1.00 0.00 C ATOM 885 C THR A 62 -0.369 8.576 -5.669 1.00 0.00 C ATOM 886 O THR A 62 -0.238 7.655 -4.856 1.00 0.00 O ATOM 887 CB THR A 62 0.174 8.398 -8.221 1.00 0.00 C ATOM 888 OG1 THR A 62 -0.943 9.175 -8.640 1.00 0.00 O ATOM 889 CG2 THR A 62 -0.199 6.908 -8.331 1.00 0.00 C ATOM 0 H THR A 62 1.993 7.614 -5.740 1.00 0.00 H new ATOM 0 HA THR A 62 0.756 9.956 -6.850 1.00 0.00 H new ATOM 0 HB THR A 62 1.038 8.544 -8.869 1.00 0.00 H new ATOM 0 HG1 THR A 62 -1.239 8.872 -9.524 1.00 0.00 H new ATOM 0 HG21 THR A 62 -0.524 6.688 -9.348 1.00 0.00 H new ATOM 0 HG22 THR A 62 0.670 6.296 -8.088 1.00 0.00 H new ATOM 0 HG23 THR A 62 -1.007 6.683 -7.635 1.00 0.00 H new ATOM 897 N ASP A 63 -1.455 9.362 -5.726 1.00 0.00 N ATOM 898 CA ASP A 63 -2.718 9.209 -4.957 1.00 0.00 C ATOM 899 C ASP A 63 -3.267 7.735 -4.895 1.00 0.00 C ATOM 900 O ASP A 63 -3.717 7.185 -5.899 1.00 0.00 O ATOM 901 CB ASP A 63 -3.777 10.145 -5.630 1.00 0.00 C ATOM 902 CG ASP A 63 -3.406 11.596 -6.014 1.00 0.00 C ATOM 903 OD1 ASP A 63 -3.413 12.480 -5.136 1.00 0.00 O ATOM 904 OD2 ASP A 63 -3.110 11.849 -7.202 1.00 0.00 O ATOM 0 H ASP A 63 -1.486 10.172 -6.345 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.517 9.478 -3.920 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -4.116 9.648 -6.539 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -4.633 10.198 -4.958 1.00 0.00 H new ATOM 909 N LYS A 64 -3.150 7.109 -3.705 1.00 0.00 N ATOM 910 CA LYS A 64 -3.285 5.630 -3.494 1.00 0.00 C ATOM 911 C LYS A 64 -2.047 4.805 -3.950 1.00 0.00 C ATOM 912 O LYS A 64 -1.430 4.155 -3.101 1.00 0.00 O ATOM 913 CB LYS A 64 -4.643 4.903 -3.813 1.00 0.00 C ATOM 914 CG LYS A 64 -5.235 4.132 -2.600 1.00 0.00 C ATOM 915 CD LYS A 64 -6.467 3.250 -2.903 1.00 0.00 C ATOM 916 CE LYS A 64 -7.541 3.223 -1.797 1.00 0.00 C ATOM 917 NZ LYS A 64 -8.551 2.180 -2.069 1.00 0.00 N ATOM 0 H LYS A 64 -2.956 7.615 -2.841 1.00 0.00 H new ATOM 0 HA LYS A 64 -3.323 5.641 -2.405 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -5.369 5.641 -4.154 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -4.488 4.205 -4.636 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -4.454 3.500 -2.178 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -5.509 4.855 -1.832 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -6.928 3.601 -3.826 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -6.128 2.230 -3.084 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -7.070 3.036 -0.832 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -8.026 4.197 -1.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -9.477 2.626 -2.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -8.277 1.644 -2.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -8.611 1.534 -1.256 1.00 0.00 H new ATOM 931 N CYS A 65 -1.733 4.774 -5.263 1.00 0.00 N ATOM 932 CA CYS A 65 -0.818 3.793 -5.923 1.00 0.00 C ATOM 933 C CYS A 65 -1.359 2.332 -5.951 1.00 0.00 C ATOM 934 O CYS A 65 -1.864 1.878 -6.982 1.00 0.00 O ATOM 935 CB CYS A 65 0.703 3.961 -5.676 1.00 0.00 C ATOM 936 SG CYS A 65 1.326 3.348 -4.096 1.00 0.00 S ATOM 0 H CYS A 65 -2.118 5.450 -5.923 1.00 0.00 H new ATOM 0 HA CYS A 65 -0.857 4.103 -6.967 1.00 0.00 H new ATOM 0 HB2 CYS A 65 1.239 3.451 -6.477 1.00 0.00 H new ATOM 0 HB3 CYS A 65 0.948 5.020 -5.753 1.00 0.00 H new ATOM 941 N ASN A 66 -1.322 1.623 -4.813 1.00 0.00 N ATOM 942 CA ASN A 66 -2.359 0.636 -4.405 1.00 0.00 C ATOM 943 C ASN A 66 -2.123 -0.849 -4.839 1.00 0.00 C ATOM 944 O ASN A 66 -1.364 -1.063 -5.795 1.00 0.00 O ATOM 945 CB ASN A 66 -3.811 1.210 -4.278 1.00 0.00 C ATOM 946 CG ASN A 66 -4.789 1.216 -5.465 1.00 0.00 C ATOM 947 OD1 ASN A 66 -5.965 0.609 -5.320 1.00 0.00 O flip ATOM 948 ND2 ASN A 66 -4.544 1.855 -6.488 1.00 0.00 N flip ATOM 0 H ASN A 66 -0.566 1.713 -4.135 1.00 0.00 H new ATOM 0 HA ASN A 66 -2.180 0.454 -3.345 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -4.297 0.661 -3.472 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -3.713 2.243 -3.945 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -3.642 2.319 -6.596 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -5.243 1.921 -7.228 1.00 0.00 H new ATOM 955 N PRO A 67 -2.654 -1.905 -4.131 1.00 0.00 N ATOM 956 CA PRO A 67 -2.017 -3.249 -4.115 1.00 0.00 C ATOM 957 C PRO A 67 -2.284 -4.176 -5.354 1.00 0.00 C ATOM 958 O PRO A 67 -1.436 -4.087 -6.236 1.00 0.00 O ATOM 959 CB PRO A 67 -2.271 -3.670 -2.666 1.00 0.00 C ATOM 960 CG PRO A 67 -3.618 -3.076 -2.276 1.00 0.00 C ATOM 961 CD PRO A 67 -3.572 -1.729 -2.976 1.00 0.00 C ATOM 0 HA PRO A 67 -0.948 -3.302 -4.321 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -2.284 -4.756 -2.574 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -1.481 -3.304 -2.011 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.451 -3.689 -2.621 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -3.723 -2.973 -1.196 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -4.565 -1.427 -3.308 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.210 -0.951 -2.304 1.00 0.00 H new ATOM 969 N HIS A 68 -3.251 -5.065 -5.692 1.00 0.00 N ATOM 970 CA HIS A 68 -4.418 -5.600 -4.932 1.00 0.00 C ATOM 971 C HIS A 68 -5.718 -4.762 -4.633 1.00 0.00 C ATOM 972 O HIS A 68 -6.410 -5.080 -3.655 1.00 0.00 O ATOM 973 CB HIS A 68 -4.050 -6.679 -3.870 1.00 0.00 C ATOM 974 CG HIS A 68 -3.393 -7.995 -4.312 1.00 0.00 C ATOM 975 ND1 HIS A 68 -2.122 -8.073 -4.865 1.00 0.00 N ATOM 976 CD2 HIS A 68 -3.836 -9.289 -3.957 1.00 0.00 C ATOM 977 CE1 HIS A 68 -1.908 -9.422 -4.799 1.00 0.00 C ATOM 978 NE2 HIS A 68 -2.885 -10.236 -4.299 1.00 0.00 N ATOM 0 H HIS A 68 -3.231 -5.479 -6.624 1.00 0.00 H new ATOM 0 HA HIS A 68 -4.880 -6.074 -5.798 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -3.382 -6.209 -3.148 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -4.966 -6.936 -3.337 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -4.783 -9.509 -3.486 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -0.973 -9.841 -5.140 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -2.907 -11.251 -4.205 1.00 0.00 H new ATOM 987 N PRO A 69 -6.267 -3.892 -5.522 1.00 0.00 N ATOM 988 CA PRO A 69 -7.655 -4.057 -6.028 1.00 0.00 C ATOM 989 C PRO A 69 -7.723 -5.275 -7.031 1.00 0.00 C ATOM 990 O PRO A 69 -8.270 -6.303 -6.626 1.00 0.00 O ATOM 991 CB PRO A 69 -7.939 -2.659 -6.607 1.00 0.00 C ATOM 992 CG PRO A 69 -6.583 -2.172 -7.128 1.00 0.00 C ATOM 993 CD PRO A 69 -5.526 -2.836 -6.233 1.00 0.00 C ATOM 0 HA PRO A 69 -8.421 -4.326 -5.300 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -8.678 -2.704 -7.407 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -8.335 -1.988 -5.845 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -6.442 -2.452 -8.172 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -6.512 -1.086 -7.077 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -4.709 -3.251 -6.823 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -5.086 -2.121 -5.538 1.00 0.00 H new ATOM 1001 N LYS A 70 -7.096 -5.141 -8.234 1.00 0.00 N ATOM 1002 CA LYS A 70 -6.466 -6.243 -9.028 1.00 0.00 C ATOM 1003 C LYS A 70 -7.422 -7.410 -9.393 1.00 0.00 C ATOM 1004 O LYS A 70 -7.919 -8.129 -8.522 1.00 0.00 O ATOM 1005 CB LYS A 70 -5.111 -6.716 -8.408 1.00 0.00 C ATOM 1006 CG LYS A 70 -4.078 -7.417 -9.336 1.00 0.00 C ATOM 1007 CD LYS A 70 -4.415 -8.827 -9.906 1.00 0.00 C ATOM 1008 CE LYS A 70 -4.853 -9.943 -8.914 1.00 0.00 C ATOM 1009 NZ LYS A 70 -4.073 -10.014 -7.678 1.00 0.00 N ATOM 0 H LYS A 70 -7.011 -4.235 -8.695 1.00 0.00 H new ATOM 0 HA LYS A 70 -6.229 -5.798 -9.994 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -4.625 -5.845 -7.968 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -5.340 -7.399 -7.591 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -3.892 -6.755 -10.182 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -3.142 -7.500 -8.784 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -5.211 -8.706 -10.641 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -3.537 -9.186 -10.443 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -5.901 -9.788 -8.656 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -4.789 -10.905 -9.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -4.217 -10.941 -7.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -3.064 -9.889 -7.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -4.382 -9.263 -7.029 1.00 0.00 H new ATOM 1023 N GLN A 71 -7.640 -7.603 -10.696 1.00 0.00 N ATOM 1024 CA GLN A 71 -8.739 -8.439 -11.235 1.00 0.00 C ATOM 1025 C GLN A 71 -8.189 -9.505 -12.235 1.00 0.00 C ATOM 1026 O GLN A 71 -7.769 -10.582 -11.811 1.00 0.00 O ATOM 1027 CB GLN A 71 -9.926 -7.528 -11.680 1.00 0.00 C ATOM 1028 CG GLN A 71 -9.721 -6.418 -12.755 1.00 0.00 C ATOM 1029 CD GLN A 71 -8.961 -5.156 -12.305 1.00 0.00 C ATOM 1030 OE1 GLN A 71 -9.469 -4.351 -11.525 1.00 0.00 O ATOM 1031 NE2 GLN A 71 -7.735 -4.946 -12.758 1.00 0.00 N ATOM 0 H GLN A 71 -7.058 -7.184 -11.421 1.00 0.00 H new ATOM 0 HA GLN A 71 -9.192 -9.071 -10.471 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -10.715 -8.186 -12.045 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -10.308 -7.039 -10.784 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -9.187 -6.855 -13.599 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -10.701 -6.113 -13.122 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -7.309 -5.610 -13.405 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -7.216 -4.120 -12.460 1.00 0.00 H new ATOM 1040 N ARG A 72 -8.209 -9.191 -13.545 1.00 0.00 N ATOM 1041 CA ARG A 72 -7.930 -10.127 -14.669 1.00 0.00 C ATOM 1042 C ARG A 72 -7.454 -9.293 -15.923 1.00 0.00 C ATOM 1043 O ARG A 72 -7.761 -8.092 -16.017 1.00 0.00 O ATOM 1044 CB ARG A 72 -9.232 -10.891 -15.085 1.00 0.00 C ATOM 1045 CG ARG A 72 -9.826 -11.957 -14.124 1.00 0.00 C ATOM 1046 CD ARG A 72 -11.155 -11.621 -13.392 1.00 0.00 C ATOM 1047 NE ARG A 72 -12.266 -11.067 -14.217 1.00 0.00 N ATOM 1048 CZ ARG A 72 -12.900 -11.705 -15.226 1.00 0.00 C ATOM 1049 NH1 ARG A 72 -12.666 -12.964 -15.584 1.00 0.00 N ATOM 1050 NH2 ARG A 72 -13.809 -11.033 -15.910 1.00 0.00 N ATOM 0 H ARG A 72 -8.426 -8.248 -13.868 1.00 0.00 H new ATOM 0 HA ARG A 72 -7.169 -10.837 -14.346 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -10.006 -10.145 -15.266 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -9.034 -11.382 -16.038 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -9.982 -12.872 -14.696 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -9.075 -12.179 -13.366 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -11.514 -12.530 -12.909 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -10.933 -10.906 -12.600 1.00 0.00 H new ATOM 0 HE ARG A 72 -12.576 -10.120 -14.000 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -11.967 -13.515 -15.085 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -13.185 -13.379 -16.358 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -14.013 -10.063 -15.670 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -14.306 -11.484 -16.678 1.00 0.00 H new ATOM 1064 N PRO A 73 -6.818 -9.892 -16.985 1.00 0.00 N ATOM 1065 CA PRO A 73 -6.836 -9.307 -18.359 1.00 0.00 C ATOM 1066 C PRO A 73 -8.288 -9.294 -18.958 1.00 0.00 C ATOM 1067 O PRO A 73 -8.897 -10.360 -19.122 1.00 0.00 O ATOM 1068 CB PRO A 73 -5.864 -10.242 -19.117 1.00 0.00 C ATOM 1069 CG PRO A 73 -5.975 -11.598 -18.412 1.00 0.00 C ATOM 1070 CD PRO A 73 -6.205 -11.235 -16.940 1.00 0.00 C ATOM 0 HA PRO A 73 -6.535 -8.261 -18.411 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -6.136 -10.322 -20.169 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -4.843 -9.862 -19.080 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -6.800 -12.189 -18.811 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -5.068 -12.190 -18.540 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -6.861 -11.955 -16.451 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -5.269 -11.226 -16.382 1.00 0.00 H new ATOM 1078 N GLY A 74 -8.849 -8.088 -19.197 1.00 0.00 N ATOM 1079 CA GLY A 74 -10.304 -7.929 -19.444 1.00 0.00 C ATOM 1080 C GLY A 74 -10.625 -6.986 -20.605 1.00 0.00 C ATOM 1081 O GLY A 74 -10.399 -7.368 -21.776 1.00 0.00 O ATOM 1082 OXT GLY A 74 -11.145 -5.874 -20.355 1.00 0.00 O ATOM 0 H GLY A 74 -8.323 -7.215 -19.225 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -10.739 -8.907 -19.650 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -10.780 -7.553 -18.538 1.00 0.00 H new TER 1086 GLY A 74 CONECT 43 311 CONECT 218 639 CONECT 311 43 CONECT 429 481 CONECT 481 429 CONECT 639 218 CONECT 683 857 CONECT 857 683 CONECT 867 936 CONECT 936 867 END