USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 344 hydrogens (0 hets) HEADER XYLANASE 26-AUG-99 1QLD TITLE SOLUTION STRUCTURE OF TYPE X CBM COMPND MOL_ID: 1; COMPND 2 MOLECULE: XYLANASE; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: CELLULOSE BINDING DOMAIN; COMPND 5 SYNONYM: ENDO-1,4-BETA-XYLANASE A, XYLANASE A, COMPND 6 1,4-BETA-D-XYLAN XYLANOHYDROLASE A; COMPND 7 EC: 3.2.1.8; COMPND 8 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS FLUORESCENS; SOURCE 3 ORGANISM_TAXID: 294; SOURCE 4 STRAIN: BL21; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 8 OTHER_DETAILS: PSEUDOMONAS FLUORESCENS CELLULOSA KEYWDS XYLANASE, BETA STRANDS, ANTI PARALLEL BETA SHEETS, XYLAN KEYWDS 2 DEGRADATION, HYDROLASE, GLYCOSIDASE EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR S.RAGHOTHAMA,P.J.SIMPSON,H.J.GILBERT,M.P.WILLIAMSON REVDAT 3 24-FEB-09 1QLD 1 VERSN REVDAT 2 14-SEP-00 1QLD 1 COMPND REVDAT 1 06-FEB-00 1QLD 0 JRNL AUTH S.RAGHOTHAMA,P.J.SIMPSON,L.SZABO,T.NAGY, JRNL AUTH 2 H.J.GILBERT,M.P.WILLIAMSON JRNL TITL SOLUTION STRUCTURE OF CBM10 CELLULOSE BINDING JRNL TITL 2 MODULE FROM PSEUDOMONAS XYLANASE A JRNL REF BIOCHEMISTRY V. 39 978 2000 JRNL REFN ISSN 0006-2960 JRNL PMID 10653641 JRNL DOI 10.1021/BI992163+ REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1QLD COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 26-AUG-99. REMARK 100 THE PDBE ID CODE IS EBI-4049. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 323 REMARK 210 PH : 4.5 REMARK 210 IONIC STRENGTH : 100 MM NACL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 90% WATER / 10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : TOCSY; NOESY; DQF-COSY; REMARK 210 E.COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500; 600 REMARK 210 SPECTROMETER MODEL : DRX500; DRX600 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : FELIX REMARK 210 METHOD USED : DISTANCE GEOMETRY, REMARK 210 SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : AN AVERAGE STRUCTURE OF 21 REMARK 210 LOWEST ENERGY STRUCTURES WAS REMARK 210 CALCULATED, WHICH WAS FURTHER REMARK 210 SUBJECTED TO RESTRAINED ENERGY REMARK 210 MINIMIZATION. REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: MINIMIZED AVERAGE STRUCTURE. THE STRUCTURE WAS REMARK 210 DETERMINED USING STANDARD 2D HOMONUCLEAR TECHNIQUES. REMARK 210 FOR THE ATOM RECORDS THE VALUE GIVEN IN THE TEMPERATURE REMARK 210 FACTOR COLUMN IS THE RMSD PER ATOM TO THE MEAN POSITION. 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: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 HB3 GLN A 23 - HG12 ILE A 65 1.57 REMARK 500 CD2 TRP A 44 - O ARG A 48 1.97 REMARK 500 CE3 TRP A 44 - C ARG A 48 2.19 REMARK 500 CE3 TRP A 44 - O ARG A 48 2.06 REMARK 500 CE3 TRP A 44 - N SER A 49 2.08 REMARK 500 CE3 TRP A 44 - CA SER A 49 1.88 REMARK 500 CZ3 TRP A 44 - C ARG A 48 1.90 REMARK 500 CZ3 TRP A 44 - N SER A 49 1.37 REMARK 500 CZ3 TRP A 44 - CA SER A 49 1.93 REMARK 500 CH2 TRP A 44 - CA ARG A 48 2.18 REMARK 500 CH2 TRP A 44 - C ARG A 48 2.06 REMARK 500 CH2 TRP A 44 - N SER A 49 2.15 REMARK 500 HZ3 TRP A 44 - N SER A 49 1.45 REMARK 500 HZ3 TRP A 44 - CB SER A 49 1.57 REMARK 500 HZ3 TRP A 44 - OG SER A 49 1.48 REMARK 500 HZ3 TRP A 44 - H SER A 49 1.41 REMARK 500 HB2 ALA A 57 - HG13 ILE A 65 1.42 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 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 ASN A 26 88.06 -59.10 REMARK 500 THR A 39 -9.39 -58.28 REMARK 500 ALA A 52 172.42 -40.87 REMARK 500 ARG A 53 -82.45 -57.48 REMARK 500 CYS A 56 -76.24 -72.21 REMARK 500 ALA A 58 -35.03 -29.19 REMARK 500 GLN A 59 161.91 -43.01 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 48 0.31 SIDE CHAIN REMARK 500 ARG A 53 0.30 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1CT7 RELATED DB: PDB REMARK 900 THE NMR ENSEMBLE STRUCTURES FOR THIS ENTRY (1QLD) REMARK 900 RELATED ID: 1CLX RELATED DB: PDB REMARK 900 CATALYTIC CORE OF XYLANASE A, RESIDUES 264 - 611 REMARK 900 RELATED ID: 1XYS RELATED DB: PDB REMARK 900 CATALYTIC CORE OF XYLANASE A E246C MUTANT DBREF 1QLD A 21 69 UNP P14768 XYNA_PSEFL 180 228 SEQADV 1QLD MET A 20 UNP P14768 CLONING ARTIFACT SEQRES 1 A 50 MET GLY ASN GLN GLN CYS ASN TRP TYR GLY THR LEU TYR SEQRES 2 A 50 PRO LEU CYS VAL THR THR THR ASN GLY TRP GLY TRP GLU SEQRES 3 A 50 ASP GLN ARG SER CYS ILE ALA ARG SER THR CYS ALA ALA SEQRES 4 A 50 GLN PRO ALA PRO PHE GLY ILE VAL GLY SER GLY SHEET 1 A 2 GLN A 24 TRP A 27 0 SHEET 2 A 2 THR A 30 PRO A 33 -1 N TYR A 32 O CYS A 25 SHEET 1 B 2 TRP A 42 GLU A 45 0 SHEET 2 B 2 ARG A 48 ILE A 51 -1 N CYS A 50 O GLY A 43 SSBOND *** CYS A 25 CYS A 56 1555 1555 2.01 SSBOND *** CYS A 35 CYS A 50 1555 1555 2.02 CISPEP 1 ALA A 61 PRO A 62 0 0.08 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 49 SER H : A 49 SER N : A 44 TRP CZ3 :(H bumps) USER MOD Set 1.1: A 28 TYR OH : rot 124:sc= -0.319! USER MOD Set 1.2: A 59 GLN : amide:sc= -14.7! C(o=-15!,f=-18!) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.491 K(o=-0.49,f=-3.8!) USER MOD Single : A 23 GLN : amide:sc= -0.11 K(o=-0.11,f=-3!) USER MOD Single : A 24 GLN : amide:sc= -0.196 K(o=-0.2,f=-6.4!) USER MOD Single : A 26 ASN : amide:sc= -5.82! C(o=-5.8!,f=-11!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0281 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.154 USER MOD Single : A 38 THR OG1 : rot 121:sc= -0.0177 USER MOD Single : A 39 THR OG1 : rot -22:sc= -4.18! USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0.051) USER MOD Single : A 47 GLN : amide:sc= -0.412 K(o=-0.41,f=-3.5!) USER MOD Single : A 49 SER OG : rot -64:sc= 0.516! USER MOD Single : A 54 SER OG : rot 180:sc= 0.113 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 20 -4.816 -12.563 2.338 1.00 4.07 N ATOM 2 CA MET A 20 -5.093 -11.327 1.554 1.00 3.59 C ATOM 3 C MET A 20 -3.917 -11.042 0.617 1.00 2.83 C ATOM 4 O MET A 20 -3.015 -11.844 0.476 1.00 3.30 O ATOM 5 CB MET A 20 -5.282 -10.147 2.509 1.00 4.38 C ATOM 6 CG MET A 20 -6.508 -10.395 3.390 1.00 5.12 C ATOM 7 SD MET A 20 -7.971 -10.600 2.345 1.00 6.28 S ATOM 8 CE MET A 20 -8.993 -11.476 3.553 1.00 7.00 C ATOM 0 HA MET A 20 -6.000 -11.467 0.966 1.00 3.59 H new ATOM 0 HB2 MET A 20 -4.395 -10.022 3.129 1.00 4.38 H new ATOM 0 HB3 MET A 20 -5.408 -9.224 1.943 1.00 4.38 H new ATOM 0 HG2 MET A 20 -6.356 -11.285 4.000 1.00 5.12 H new ATOM 0 HG3 MET A 20 -6.652 -9.560 4.075 1.00 5.12 H new ATOM 0 HE1 MET A 20 -9.962 -11.706 3.111 1.00 7.00 H new ATOM 0 HE2 MET A 20 -8.498 -12.402 3.845 1.00 7.00 H new ATOM 0 HE3 MET A 20 -9.136 -10.848 4.432 1.00 7.00 H new ATOM 20 N GLY A 21 -3.919 -9.905 -0.024 1.00 2.22 N ATOM 21 CA GLY A 21 -2.799 -9.571 -0.950 1.00 2.12 C ATOM 22 C GLY A 21 -2.919 -8.112 -1.394 1.00 1.55 C ATOM 23 O GLY A 21 -3.022 -7.818 -2.569 1.00 1.79 O ATOM 0 H GLY A 21 -4.646 -9.194 0.053 1.00 2.22 H new ATOM 0 HA2 GLY A 21 -1.842 -9.733 -0.453 1.00 2.12 H new ATOM 0 HA3 GLY A 21 -2.823 -10.229 -1.818 1.00 2.12 H new ATOM 27 N ASN A 22 -2.906 -7.197 -0.465 1.00 1.16 N ATOM 28 CA ASN A 22 -3.019 -5.758 -0.836 1.00 0.68 C ATOM 29 C ASN A 22 -1.620 -5.141 -0.912 1.00 0.58 C ATOM 30 O ASN A 22 -0.687 -5.621 -0.300 1.00 0.80 O ATOM 31 CB ASN A 22 -3.845 -5.021 0.220 1.00 0.89 C ATOM 32 CG ASN A 22 -5.152 -4.530 -0.404 1.00 1.81 C ATOM 33 OD1 ASN A 22 -5.457 -4.852 -1.535 1.00 2.57 O ATOM 34 ND2 ASN A 22 -5.941 -3.756 0.290 1.00 2.55 N ATOM 0 H ASN A 22 -2.822 -7.383 0.534 1.00 1.16 H new ATOM 0 HA ASN A 22 -3.509 -5.670 -1.806 1.00 0.68 H new ATOM 0 HB2 ASN A 22 -4.057 -5.684 1.059 1.00 0.89 H new ATOM 0 HB3 ASN A 22 -3.279 -4.177 0.616 1.00 0.89 H new ATOM 0 HD21 ASN A 22 -6.814 -3.421 -0.117 1.00 2.55 H new ATOM 0 HD22 ASN A 22 -5.684 -3.486 1.240 1.00 2.55 H new ATOM 41 N GLN A 23 -1.467 -4.081 -1.657 1.00 0.43 N ATOM 42 CA GLN A 23 -0.127 -3.438 -1.769 1.00 0.39 C ATOM 43 C GLN A 23 -0.202 -2.003 -1.259 1.00 0.36 C ATOM 44 O GLN A 23 -1.252 -1.377 -1.264 1.00 0.36 O ATOM 45 CB GLN A 23 0.312 -3.413 -3.227 1.00 0.44 C ATOM 46 CG GLN A 23 0.322 -4.835 -3.787 1.00 0.51 C ATOM 47 CD GLN A 23 0.399 -4.783 -5.314 1.00 0.80 C ATOM 48 OE1 GLN A 23 -0.456 -4.207 -5.957 1.00 1.55 O ATOM 49 NE2 GLN A 23 1.394 -5.365 -5.925 1.00 1.02 N ATOM 0 H GLN A 23 -2.211 -3.633 -2.192 1.00 0.43 H new ATOM 0 HA GLN A 23 0.588 -4.008 -1.176 1.00 0.39 H new ATOM 0 HB2 GLN A 23 -0.364 -2.787 -3.810 1.00 0.44 H new ATOM 0 HB3 GLN A 23 1.305 -2.972 -3.310 1.00 0.44 H new ATOM 0 HG2 GLN A 23 1.172 -5.388 -3.388 1.00 0.51 H new ATOM 0 HG3 GLN A 23 -0.578 -5.366 -3.476 1.00 0.51 H new ATOM 0 HE21 GLN A 23 2.112 -5.848 -5.385 1.00 1.02 H new ATOM 0 HE22 GLN A 23 1.454 -5.337 -6.943 1.00 1.02 H new ATOM 58 N GLN A 24 0.902 -1.466 -0.820 1.00 0.42 N ATOM 59 CA GLN A 24 0.859 -0.072 -0.319 1.00 0.45 C ATOM 60 C GLN A 24 1.839 0.826 -1.053 1.00 0.41 C ATOM 61 O GLN A 24 2.602 0.397 -1.892 1.00 0.38 O ATOM 62 CB GLN A 24 1.136 -0.035 1.183 1.00 0.56 C ATOM 63 CG GLN A 24 -0.099 0.491 1.918 1.00 0.69 C ATOM 64 CD GLN A 24 -0.085 -0.006 3.364 1.00 1.04 C ATOM 65 OE1 GLN A 24 0.833 -0.687 3.775 1.00 1.74 O ATOM 66 NE2 GLN A 24 -1.070 0.309 4.159 1.00 1.44 N ATOM 0 H GLN A 24 1.813 -1.924 -0.788 1.00 0.42 H new ATOM 0 HA GLN A 24 -0.144 0.309 -0.509 1.00 0.45 H new ATOM 0 HB2 GLN A 24 1.388 -1.033 1.542 1.00 0.56 H new ATOM 0 HB3 GLN A 24 1.995 0.604 1.389 1.00 0.56 H new ATOM 0 HG2 GLN A 24 -0.110 1.581 1.897 1.00 0.69 H new ATOM 0 HG3 GLN A 24 -1.005 0.153 1.415 1.00 0.69 H new ATOM 0 HE21 GLN A 24 -1.841 0.881 3.814 1.00 1.44 H new ATOM 0 HE22 GLN A 24 -1.069 -0.017 5.126 1.00 1.44 H new ATOM 75 N CYS A 25 1.763 2.096 -0.773 1.00 0.46 N ATOM 76 CA CYS A 25 2.611 3.072 -1.472 1.00 0.45 C ATOM 77 C CYS A 25 3.592 3.745 -0.527 1.00 0.41 C ATOM 78 O CYS A 25 3.368 4.859 -0.110 1.00 0.50 O ATOM 79 CB CYS A 25 1.694 4.154 -2.035 1.00 0.47 C ATOM 80 SG CYS A 25 0.247 3.368 -2.760 1.00 0.57 S ATOM 0 H CYS A 25 1.135 2.496 -0.076 1.00 0.46 H new ATOM 0 HA CYS A 25 3.177 2.553 -2.246 1.00 0.45 H new ATOM 0 HB2 CYS A 25 1.394 4.843 -1.245 1.00 0.47 H new ATOM 0 HB3 CYS A 25 2.221 4.742 -2.787 1.00 0.47 H new ATOM 85 N ASN A 26 4.702 3.131 -0.235 1.00 0.39 N ATOM 86 CA ASN A 26 5.690 3.837 0.614 1.00 0.37 C ATOM 87 C ASN A 26 6.007 5.093 -0.178 1.00 0.30 C ATOM 88 O ASN A 26 6.871 5.102 -1.033 1.00 0.28 O ATOM 89 CB ASN A 26 6.951 2.985 0.789 1.00 0.40 C ATOM 90 CG ASN A 26 8.084 3.861 1.330 1.00 0.56 C ATOM 91 OD1 ASN A 26 8.690 4.613 0.593 1.00 1.34 O ATOM 92 ND2 ASN A 26 8.396 3.795 2.595 1.00 0.96 N ATOM 0 H ASN A 26 4.962 2.193 -0.540 1.00 0.39 H new ATOM 0 HA ASN A 26 5.317 4.047 1.616 1.00 0.37 H new ATOM 0 HB2 ASN A 26 6.754 2.161 1.475 1.00 0.40 H new ATOM 0 HB3 ASN A 26 7.241 2.544 -0.165 1.00 0.40 H new ATOM 0 HD21 ASN A 26 9.149 4.375 2.966 1.00 0.96 H new ATOM 0 HD22 ASN A 26 7.887 3.164 3.214 1.00 0.96 H new ATOM 99 N TRP A 27 5.242 6.124 0.028 1.00 0.32 N ATOM 100 CA TRP A 27 5.422 7.347 -0.783 1.00 0.29 C ATOM 101 C TRP A 27 6.610 8.150 -0.278 1.00 0.27 C ATOM 102 O TRP A 27 6.506 8.872 0.688 1.00 0.34 O ATOM 103 CB TRP A 27 4.162 8.207 -0.675 1.00 0.37 C ATOM 104 CG TRP A 27 3.959 8.925 -1.949 1.00 0.37 C ATOM 105 CD1 TRP A 27 3.688 10.234 -2.059 1.00 0.45 C ATOM 106 CD2 TRP A 27 3.997 8.389 -3.293 1.00 0.31 C ATOM 107 NE1 TRP A 27 3.572 10.554 -3.401 1.00 0.45 N ATOM 108 CE2 TRP A 27 3.754 9.443 -4.202 1.00 0.37 C ATOM 109 CE3 TRP A 27 4.221 7.101 -3.806 1.00 0.24 C ATOM 110 CZ2 TRP A 27 3.738 9.226 -5.579 1.00 0.35 C ATOM 111 CZ3 TRP A 27 4.203 6.882 -5.181 1.00 0.22 C ATOM 112 CH2 TRP A 27 3.964 7.940 -6.071 1.00 0.28 C ATOM 0 H TRP A 27 4.499 6.169 0.725 1.00 0.32 H new ATOM 0 HA TRP A 27 5.601 7.060 -1.819 1.00 0.29 H new ATOM 0 HB2 TRP A 27 3.297 7.582 -0.453 1.00 0.37 H new ATOM 0 HB3 TRP A 27 4.260 8.917 0.146 1.00 0.37 H new ATOM 0 HD1 TRP A 27 3.578 10.925 -1.236 1.00 0.45 H new ATOM 0 HE1 TRP A 27 3.377 11.491 -3.754 1.00 0.45 H new ATOM 0 HE3 TRP A 27 4.408 6.278 -3.132 1.00 0.24 H new ATOM 0 HZ2 TRP A 27 3.553 10.045 -6.258 1.00 0.35 H new ATOM 0 HZ3 TRP A 27 4.375 5.888 -5.566 1.00 0.22 H new ATOM 0 HH2 TRP A 27 3.955 7.759 -7.136 1.00 0.28 H new ATOM 123 N TYR A 28 7.729 8.048 -0.934 1.00 0.19 N ATOM 124 CA TYR A 28 8.924 8.823 -0.490 1.00 0.21 C ATOM 125 C TYR A 28 8.922 9.006 1.035 1.00 0.25 C ATOM 126 O TYR A 28 9.457 9.967 1.550 1.00 0.30 O ATOM 127 CB TYR A 28 8.927 10.196 -1.162 1.00 0.28 C ATOM 128 CG TYR A 28 8.495 10.066 -2.607 1.00 0.39 C ATOM 129 CD1 TYR A 28 9.424 9.685 -3.581 1.00 1.10 C ATOM 130 CD2 TYR A 28 7.168 10.330 -2.973 1.00 1.45 C ATOM 131 CE1 TYR A 28 9.032 9.567 -4.920 1.00 1.09 C ATOM 132 CE2 TYR A 28 6.777 10.212 -4.314 1.00 1.57 C ATOM 133 CZ TYR A 28 7.709 9.831 -5.286 1.00 0.69 C ATOM 134 OH TYR A 28 7.324 9.721 -6.606 1.00 0.84 O ATOM 0 H TYR A 28 7.871 7.463 -1.758 1.00 0.19 H new ATOM 0 HA TYR A 28 9.817 8.267 -0.775 1.00 0.21 H new ATOM 0 HB2 TYR A 28 8.255 10.871 -0.632 1.00 0.28 H new ATOM 0 HB3 TYR A 28 9.924 10.633 -1.110 1.00 0.28 H new ATOM 0 HD1 TYR A 28 10.447 9.481 -3.299 1.00 1.10 H new ATOM 0 HD2 TYR A 28 6.448 10.624 -2.223 1.00 1.45 H new ATOM 0 HE1 TYR A 28 9.751 9.272 -5.670 1.00 1.09 H new ATOM 0 HE2 TYR A 28 5.755 10.415 -4.597 1.00 1.57 H new ATOM 0 HH TYR A 28 6.579 9.088 -6.678 1.00 0.84 H new ATOM 144 N GLY A 29 8.334 8.093 1.763 1.00 0.28 N ATOM 145 CA GLY A 29 8.314 8.226 3.250 1.00 0.36 C ATOM 146 C GLY A 29 6.882 8.078 3.773 1.00 0.45 C ATOM 147 O GLY A 29 6.631 7.370 4.727 1.00 0.88 O ATOM 0 H GLY A 29 7.868 7.264 1.394 1.00 0.28 H new ATOM 0 HA2 GLY A 29 8.954 7.466 3.699 1.00 0.36 H new ATOM 0 HA3 GLY A 29 8.717 9.196 3.542 1.00 0.36 H new ATOM 151 N THR A 30 5.942 8.747 3.161 1.00 0.51 N ATOM 152 CA THR A 30 4.530 8.650 3.629 1.00 0.52 C ATOM 153 C THR A 30 3.952 7.287 3.248 1.00 0.51 C ATOM 154 O THR A 30 4.623 6.455 2.674 1.00 0.95 O ATOM 155 CB THR A 30 3.700 9.757 2.971 1.00 0.62 C ATOM 156 OG1 THR A 30 4.530 10.883 2.723 1.00 0.74 O ATOM 157 CG2 THR A 30 2.555 10.159 3.902 1.00 0.72 C ATOM 0 H THR A 30 6.091 9.357 2.357 1.00 0.51 H new ATOM 0 HA THR A 30 4.500 8.764 4.713 1.00 0.52 H new ATOM 0 HB THR A 30 3.288 9.394 2.029 1.00 0.62 H new ATOM 0 HG1 THR A 30 4.002 11.592 2.300 1.00 0.74 H new ATOM 0 HG21 THR A 30 1.965 10.947 3.434 1.00 0.72 H new ATOM 0 HG22 THR A 30 1.920 9.294 4.092 1.00 0.72 H new ATOM 0 HG23 THR A 30 2.963 10.523 4.845 1.00 0.72 H new ATOM 165 N LEU A 31 2.709 7.050 3.573 1.00 0.46 N ATOM 166 CA LEU A 31 2.086 5.740 3.238 1.00 0.41 C ATOM 167 C LEU A 31 0.706 5.967 2.620 1.00 0.37 C ATOM 168 O LEU A 31 -0.124 6.667 3.166 1.00 0.43 O ATOM 169 CB LEU A 31 1.935 4.923 4.520 1.00 0.49 C ATOM 170 CG LEU A 31 3.057 3.889 4.612 1.00 0.71 C ATOM 171 CD1 LEU A 31 2.952 2.914 3.438 1.00 1.44 C ATOM 172 CD2 LEU A 31 4.411 4.600 4.568 1.00 1.42 C ATOM 0 H LEU A 31 2.099 7.709 4.057 1.00 0.46 H new ATOM 0 HA LEU A 31 2.715 5.207 2.525 1.00 0.41 H new ATOM 0 HB2 LEU A 31 1.964 5.582 5.387 1.00 0.49 H new ATOM 0 HB3 LEU A 31 0.966 4.424 4.532 1.00 0.49 H new ATOM 0 HG LEU A 31 2.967 3.338 5.548 1.00 0.71 H new ATOM 0 HD11 LEU A 31 3.752 2.177 3.504 1.00 1.44 H new ATOM 0 HD12 LEU A 31 1.988 2.407 3.472 1.00 1.44 H new ATOM 0 HD13 LEU A 31 3.041 3.463 2.500 1.00 1.44 H new ATOM 0 HD21 LEU A 31 5.211 3.863 4.634 1.00 1.42 H new ATOM 0 HD22 LEU A 31 4.502 5.152 3.633 1.00 1.42 H new ATOM 0 HD23 LEU A 31 4.486 5.292 5.407 1.00 1.42 H new ATOM 184 N TYR A 32 0.454 5.374 1.487 1.00 0.34 N ATOM 185 CA TYR A 32 -0.872 5.543 0.830 1.00 0.32 C ATOM 186 C TYR A 32 -1.373 4.173 0.367 1.00 0.29 C ATOM 187 O TYR A 32 -0.588 3.321 0.012 1.00 0.30 O ATOM 188 CB TYR A 32 -0.726 6.454 -0.394 1.00 0.33 C ATOM 189 CG TYR A 32 -0.662 7.899 0.040 1.00 0.29 C ATOM 190 CD1 TYR A 32 -1.836 8.589 0.355 1.00 1.20 C ATOM 191 CD2 TYR A 32 0.576 8.550 0.119 1.00 1.17 C ATOM 192 CE1 TYR A 32 -1.775 9.931 0.750 1.00 1.19 C ATOM 193 CE2 TYR A 32 0.637 9.891 0.514 1.00 1.19 C ATOM 194 CZ TYR A 32 -0.538 10.582 0.829 1.00 0.33 C ATOM 195 OH TYR A 32 -0.479 11.905 1.219 1.00 0.39 O ATOM 0 H TYR A 32 1.112 4.777 0.986 1.00 0.34 H new ATOM 0 HA TYR A 32 -1.575 5.986 1.535 1.00 0.32 H new ATOM 0 HB2 TYR A 32 0.176 6.192 -0.947 1.00 0.33 H new ATOM 0 HB3 TYR A 32 -1.568 6.306 -1.070 1.00 0.33 H new ATOM 0 HD1 TYR A 32 -2.790 8.087 0.294 1.00 1.20 H new ATOM 0 HD2 TYR A 32 1.483 8.017 -0.125 1.00 1.17 H new ATOM 0 HE1 TYR A 32 -2.682 10.464 0.994 1.00 1.19 H new ATOM 0 HE2 TYR A 32 1.591 10.393 0.576 1.00 1.19 H new ATOM 0 HH TYR A 32 0.454 12.204 1.222 1.00 0.39 H new ATOM 205 N PRO A 33 -2.667 4.010 0.357 1.00 0.29 N ATOM 206 CA PRO A 33 -3.293 2.758 -0.090 1.00 0.28 C ATOM 207 C PRO A 33 -3.221 2.705 -1.614 1.00 0.26 C ATOM 208 O PRO A 33 -3.402 3.706 -2.275 1.00 0.27 O ATOM 209 CB PRO A 33 -4.736 2.875 0.405 1.00 0.32 C ATOM 210 CG PRO A 33 -5.001 4.387 0.609 1.00 0.33 C ATOM 211 CD PRO A 33 -3.622 5.053 0.780 1.00 0.31 C ATOM 0 HA PRO A 33 -2.817 1.852 0.286 1.00 0.28 H new ATOM 0 HB2 PRO A 33 -5.432 2.452 -0.320 1.00 0.32 H new ATOM 0 HB3 PRO A 33 -4.874 2.326 1.337 1.00 0.32 H new ATOM 0 HG2 PRO A 33 -5.531 4.807 -0.246 1.00 0.33 H new ATOM 0 HG3 PRO A 33 -5.625 4.557 1.486 1.00 0.33 H new ATOM 0 HD2 PRO A 33 -3.533 5.949 0.166 1.00 0.31 H new ATOM 0 HD3 PRO A 33 -3.450 5.356 1.813 1.00 0.31 H new ATOM 219 N LEU A 34 -2.933 1.573 -2.190 1.00 0.24 N ATOM 220 CA LEU A 34 -2.826 1.529 -3.661 1.00 0.23 C ATOM 221 C LEU A 34 -4.189 1.457 -4.336 1.00 0.23 C ATOM 222 O LEU A 34 -5.037 0.648 -4.016 1.00 0.27 O ATOM 223 CB LEU A 34 -1.972 0.340 -4.067 1.00 0.24 C ATOM 224 CG LEU A 34 -2.494 -0.252 -5.366 1.00 0.25 C ATOM 225 CD1 LEU A 34 -2.461 0.802 -6.479 1.00 0.30 C ATOM 226 CD2 LEU A 34 -1.635 -1.456 -5.754 1.00 0.28 C ATOM 0 H LEU A 34 -2.770 0.689 -1.707 1.00 0.24 H new ATOM 0 HA LEU A 34 -2.357 2.455 -3.993 1.00 0.23 H new ATOM 0 HB2 LEU A 34 -0.935 0.651 -4.190 1.00 0.24 H new ATOM 0 HB3 LEU A 34 -1.987 -0.415 -3.281 1.00 0.24 H new ATOM 0 HG LEU A 34 -3.526 -0.574 -5.227 1.00 0.25 H new ATOM 0 HD11 LEU A 34 -2.837 0.366 -7.404 1.00 0.30 H new ATOM 0 HD12 LEU A 34 -3.086 1.649 -6.197 1.00 0.30 H new ATOM 0 HD13 LEU A 34 -1.436 1.141 -6.628 1.00 0.30 H new ATOM 0 HD21 LEU A 34 -2.007 -1.883 -6.685 1.00 0.28 H new ATOM 0 HD22 LEU A 34 -0.601 -1.137 -5.888 1.00 0.28 H new ATOM 0 HD23 LEU A 34 -1.684 -2.207 -4.966 1.00 0.28 H new ATOM 238 N CYS A 35 -4.355 2.298 -5.305 1.00 0.22 N ATOM 239 CA CYS A 35 -5.607 2.334 -6.105 1.00 0.24 C ATOM 240 C CYS A 35 -5.403 1.469 -7.345 1.00 0.28 C ATOM 241 O CYS A 35 -5.066 1.955 -8.407 1.00 0.64 O ATOM 242 CB CYS A 35 -5.866 3.757 -6.559 1.00 0.24 C ATOM 243 SG CYS A 35 -7.571 4.223 -6.168 1.00 0.26 S ATOM 0 H CYS A 35 -3.656 2.985 -5.588 1.00 0.22 H new ATOM 0 HA CYS A 35 -6.444 1.973 -5.508 1.00 0.24 H new ATOM 0 HB2 CYS A 35 -5.171 4.438 -6.067 1.00 0.24 H new ATOM 0 HB3 CYS A 35 -5.692 3.844 -7.632 1.00 0.24 H new ATOM 248 N VAL A 36 -5.579 0.197 -7.213 1.00 0.28 N ATOM 249 CA VAL A 36 -5.366 -0.711 -8.377 1.00 0.26 C ATOM 250 C VAL A 36 -6.308 -0.325 -9.519 1.00 0.27 C ATOM 251 O VAL A 36 -5.916 -0.303 -10.667 1.00 0.28 O ATOM 252 CB VAL A 36 -5.598 -2.157 -7.944 1.00 0.33 C ATOM 253 CG1 VAL A 36 -5.837 -3.033 -9.176 1.00 0.34 C ATOM 254 CG2 VAL A 36 -4.352 -2.650 -7.199 1.00 0.36 C ATOM 0 H VAL A 36 -5.863 -0.265 -6.349 1.00 0.28 H new ATOM 0 HA VAL A 36 -4.341 -0.614 -8.734 1.00 0.26 H new ATOM 0 HB VAL A 36 -6.471 -2.214 -7.293 1.00 0.33 H new ATOM 0 HG11 VAL A 36 -6.002 -4.064 -8.863 1.00 0.34 H new ATOM 0 HG12 VAL A 36 -6.714 -2.672 -9.714 1.00 0.34 H new ATOM 0 HG13 VAL A 36 -4.966 -2.987 -9.829 1.00 0.34 H new ATOM 0 HG21 VAL A 36 -4.502 -3.682 -6.883 1.00 0.36 H new ATOM 0 HG22 VAL A 36 -3.487 -2.595 -7.860 1.00 0.36 H new ATOM 0 HG23 VAL A 36 -4.180 -2.024 -6.324 1.00 0.36 H new ATOM 264 N THR A 37 -7.537 0.008 -9.227 1.00 0.32 N ATOM 265 CA THR A 37 -8.455 0.424 -10.326 1.00 0.38 C ATOM 266 C THR A 37 -7.929 1.735 -10.879 1.00 0.34 C ATOM 267 O THR A 37 -7.930 1.968 -12.071 1.00 0.38 O ATOM 268 CB THR A 37 -9.875 0.608 -9.786 1.00 0.45 C ATOM 269 OG1 THR A 37 -9.946 0.100 -8.461 1.00 0.97 O ATOM 270 CG2 THR A 37 -10.863 -0.144 -10.678 1.00 1.08 C ATOM 0 H THR A 37 -7.940 0.010 -8.290 1.00 0.32 H new ATOM 0 HA THR A 37 -8.492 -0.336 -11.107 1.00 0.38 H new ATOM 0 HB THR A 37 -10.128 1.668 -9.782 1.00 0.45 H new ATOM 0 HG1 THR A 37 -10.855 0.219 -8.113 1.00 0.97 H new ATOM 0 HG21 THR A 37 -11.874 -0.012 -10.293 1.00 1.08 H new ATOM 0 HG22 THR A 37 -10.808 0.248 -11.693 1.00 1.08 H new ATOM 0 HG23 THR A 37 -10.613 -1.205 -10.685 1.00 1.08 H new ATOM 278 N THR A 38 -7.431 2.579 -10.022 1.00 0.29 N ATOM 279 CA THR A 38 -6.853 3.850 -10.507 1.00 0.29 C ATOM 280 C THR A 38 -5.357 3.620 -10.724 1.00 0.25 C ATOM 281 O THR A 38 -4.562 4.536 -10.773 1.00 0.24 O ATOM 282 CB THR A 38 -7.070 4.967 -9.494 1.00 0.35 C ATOM 283 OG1 THR A 38 -8.428 5.383 -9.525 1.00 0.37 O ATOM 284 CG2 THR A 38 -6.164 6.128 -9.871 1.00 0.64 C ATOM 0 H THR A 38 -7.401 2.441 -9.012 1.00 0.29 H new ATOM 0 HA THR A 38 -7.338 4.152 -11.435 1.00 0.29 H new ATOM 0 HB THR A 38 -6.836 4.619 -8.488 1.00 0.35 H new ATOM 0 HG1 THR A 38 -8.827 5.262 -8.638 1.00 0.37 H new ATOM 0 HG21 THR A 38 -6.301 6.942 -9.159 1.00 0.64 H new ATOM 0 HG22 THR A 38 -5.125 5.800 -9.851 1.00 0.64 H new ATOM 0 HG23 THR A 38 -6.416 6.476 -10.873 1.00 0.64 H new ATOM 292 N THR A 39 -4.981 2.386 -10.885 1.00 0.25 N ATOM 293 CA THR A 39 -3.550 2.058 -11.134 1.00 0.24 C ATOM 294 C THR A 39 -3.132 2.802 -12.390 1.00 0.26 C ATOM 295 O THR A 39 -1.974 2.877 -12.751 1.00 0.31 O ATOM 296 CB THR A 39 -3.397 0.553 -11.363 1.00 0.25 C ATOM 297 OG1 THR A 39 -2.037 0.257 -11.646 1.00 0.30 O ATOM 298 CG2 THR A 39 -4.268 0.123 -12.545 1.00 0.32 C ATOM 0 H THR A 39 -5.608 1.582 -10.855 1.00 0.25 H new ATOM 0 HA THR A 39 -2.934 2.346 -10.282 1.00 0.24 H new ATOM 0 HB THR A 39 -3.711 0.015 -10.468 1.00 0.25 H new ATOM 0 HG1 THR A 39 -1.588 1.064 -11.972 1.00 0.30 H new ATOM 0 HG21 THR A 39 -4.158 -0.949 -12.707 1.00 0.32 H new ATOM 0 HG22 THR A 39 -5.312 0.352 -12.330 1.00 0.32 H new ATOM 0 HG23 THR A 39 -3.956 0.659 -13.441 1.00 0.32 H new ATOM 306 N ASN A 40 -4.101 3.362 -13.042 1.00 0.33 N ATOM 307 CA ASN A 40 -3.863 4.136 -14.282 1.00 0.36 C ATOM 308 C ASN A 40 -3.544 5.585 -13.902 1.00 0.35 C ATOM 309 O ASN A 40 -3.940 6.521 -14.568 1.00 0.42 O ATOM 310 CB ASN A 40 -5.146 4.089 -15.102 1.00 0.42 C ATOM 311 CG ASN A 40 -4.812 4.157 -16.593 1.00 0.47 C ATOM 312 OD1 ASN A 40 -4.026 4.983 -17.015 1.00 1.03 O ATOM 313 ND2 ASN A 40 -5.379 3.318 -17.416 1.00 1.26 N ATOM 0 H ASN A 40 -5.079 3.314 -12.758 1.00 0.33 H new ATOM 0 HA ASN A 40 -3.031 3.725 -14.855 1.00 0.36 H new ATOM 0 HB2 ASN A 40 -5.694 3.172 -14.884 1.00 0.42 H new ATOM 0 HB3 ASN A 40 -5.795 4.921 -14.827 1.00 0.42 H new ATOM 0 HD21 ASN A 40 -5.163 3.356 -18.412 1.00 1.26 H new ATOM 0 HD22 ASN A 40 -6.039 2.625 -17.063 1.00 1.26 H new ATOM 320 N GLY A 41 -2.841 5.762 -12.820 1.00 0.29 N ATOM 321 CA GLY A 41 -2.489 7.134 -12.347 1.00 0.29 C ATOM 322 C GLY A 41 -2.922 7.282 -10.885 1.00 0.25 C ATOM 323 O GLY A 41 -3.138 6.306 -10.194 1.00 0.22 O ATOM 0 H GLY A 41 -2.489 5.005 -12.233 1.00 0.29 H new ATOM 0 HA2 GLY A 41 -1.416 7.301 -12.441 1.00 0.29 H new ATOM 0 HA3 GLY A 41 -2.984 7.884 -12.964 1.00 0.29 H new ATOM 327 N TRP A 42 -3.055 8.489 -10.404 1.00 0.27 N ATOM 328 CA TRP A 42 -3.479 8.681 -8.984 1.00 0.25 C ATOM 329 C TRP A 42 -4.997 8.509 -8.876 1.00 0.29 C ATOM 330 O TRP A 42 -5.737 8.869 -9.768 1.00 0.37 O ATOM 331 CB TRP A 42 -3.105 10.089 -8.516 1.00 0.24 C ATOM 332 CG TRP A 42 -1.742 10.087 -7.901 1.00 0.22 C ATOM 333 CD1 TRP A 42 -0.579 9.908 -8.568 1.00 0.30 C ATOM 334 CD2 TRP A 42 -1.381 10.283 -6.503 1.00 0.20 C ATOM 335 NE1 TRP A 42 0.467 9.990 -7.676 1.00 0.32 N ATOM 336 CE2 TRP A 42 0.026 10.220 -6.387 1.00 0.27 C ATOM 337 CE3 TRP A 42 -2.131 10.510 -5.338 1.00 0.22 C ATOM 338 CZ2 TRP A 42 0.667 10.377 -5.157 1.00 0.33 C ATOM 339 CZ3 TRP A 42 -1.495 10.667 -4.098 1.00 0.29 C ATOM 340 CH2 TRP A 42 -0.097 10.603 -4.007 1.00 0.34 C ATOM 0 H TRP A 42 -2.890 9.348 -10.929 1.00 0.27 H new ATOM 0 HA TRP A 42 -2.976 7.942 -8.360 1.00 0.25 H new ATOM 0 HB2 TRP A 42 -3.130 10.778 -9.360 1.00 0.24 H new ATOM 0 HB3 TRP A 42 -3.838 10.445 -7.792 1.00 0.24 H new ATOM 0 HD1 TRP A 42 -0.486 9.730 -9.629 1.00 0.30 H new ATOM 0 HE1 TRP A 42 1.449 9.893 -7.936 1.00 0.32 H new ATOM 0 HE3 TRP A 42 -3.208 10.564 -5.397 1.00 0.22 H new ATOM 0 HZ2 TRP A 42 1.744 10.324 -5.094 1.00 0.33 H new ATOM 0 HZ3 TRP A 42 -2.084 10.838 -3.209 1.00 0.29 H new ATOM 0 HH2 TRP A 42 0.389 10.728 -3.051 1.00 0.34 H new ATOM 351 N GLY A 43 -5.464 7.967 -7.783 1.00 0.28 N ATOM 352 CA GLY A 43 -6.935 7.778 -7.611 1.00 0.34 C ATOM 353 C GLY A 43 -7.324 8.063 -6.159 1.00 0.23 C ATOM 354 O GLY A 43 -6.502 8.437 -5.346 1.00 0.24 O ATOM 0 H GLY A 43 -4.891 7.647 -7.002 1.00 0.28 H new ATOM 0 HA2 GLY A 43 -7.478 8.445 -8.281 1.00 0.34 H new ATOM 0 HA3 GLY A 43 -7.215 6.759 -7.880 1.00 0.34 H new ATOM 358 N TRP A 44 -8.574 7.886 -5.828 1.00 0.33 N ATOM 359 CA TRP A 44 -9.024 8.142 -4.431 1.00 0.26 C ATOM 360 C TRP A 44 -9.978 7.028 -3.993 1.00 0.29 C ATOM 361 O TRP A 44 -11.044 6.858 -4.552 1.00 0.43 O ATOM 362 CB TRP A 44 -9.752 9.485 -4.368 1.00 0.30 C ATOM 363 CG TRP A 44 -10.120 9.787 -2.959 1.00 0.30 C ATOM 364 CD1 TRP A 44 -11.378 9.929 -2.504 1.00 0.35 C ATOM 365 CD2 TRP A 44 -9.250 9.991 -1.816 1.00 0.31 C ATOM 366 NE1 TRP A 44 -11.336 10.205 -1.156 1.00 0.39 N ATOM 367 CE2 TRP A 44 -10.053 10.254 -0.689 1.00 0.36 C ATOM 368 CE3 TRP A 44 -7.861 9.974 -1.652 1.00 0.34 C ATOM 369 CZ2 TRP A 44 -9.511 10.491 0.558 1.00 0.42 C ATOM 370 CZ3 TRP A 44 -7.296 10.215 -0.385 1.00 0.38 C ATOM 371 CH2 TRP A 44 -8.123 10.474 0.720 1.00 0.41 C ATOM 0 H TRP A 44 -9.305 7.574 -6.467 1.00 0.33 H new ATOM 0 HA TRP A 44 -8.159 8.165 -3.769 1.00 0.26 H new ATOM 0 HB2 TRP A 44 -9.114 10.275 -4.765 1.00 0.30 H new ATOM 0 HB3 TRP A 44 -10.647 9.455 -4.990 1.00 0.30 H new ATOM 0 HD1 TRP A 44 -12.275 9.841 -3.099 1.00 0.35 H new ATOM 0 HE1 TRP A 44 -12.162 10.355 -0.577 1.00 0.39 H new ATOM 0 HE3 TRP A 44 -7.221 9.776 -2.499 1.00 0.34 H new ATOM 0 HZ2 TRP A 44 -10.155 10.688 1.402 1.00 0.42 H new ATOM 0 HZ3 TRP A 44 -6.223 10.201 -0.263 1.00 0.38 H new ATOM 0 HH2 TRP A 44 -7.688 10.659 1.691 1.00 0.41 H new ATOM 382 N GLU A 45 -9.607 6.267 -3.002 1.00 0.32 N ATOM 383 CA GLU A 45 -10.495 5.165 -2.534 1.00 0.38 C ATOM 384 C GLU A 45 -10.261 4.920 -1.042 1.00 0.43 C ATOM 385 O GLU A 45 -9.345 5.458 -0.454 1.00 0.40 O ATOM 386 CB GLU A 45 -10.180 3.888 -3.317 1.00 0.43 C ATOM 387 CG GLU A 45 -11.457 3.061 -3.482 1.00 1.23 C ATOM 388 CD GLU A 45 -11.298 2.108 -4.667 1.00 1.68 C ATOM 389 OE1 GLU A 45 -10.780 2.539 -5.684 1.00 2.25 O ATOM 390 OE2 GLU A 45 -11.697 0.962 -4.538 1.00 2.26 O ATOM 0 H GLU A 45 -8.727 6.360 -2.495 1.00 0.32 H new ATOM 0 HA GLU A 45 -11.536 5.443 -2.697 1.00 0.38 H new ATOM 0 HB2 GLU A 45 -9.769 4.140 -4.294 1.00 0.43 H new ATOM 0 HB3 GLU A 45 -9.422 3.305 -2.793 1.00 0.43 H new ATOM 0 HG2 GLU A 45 -11.657 2.496 -2.572 1.00 1.23 H new ATOM 0 HG3 GLU A 45 -12.311 3.719 -3.643 1.00 1.23 H new ATOM 397 N ASP A 46 -11.081 4.113 -0.425 1.00 0.52 N ATOM 398 CA ASP A 46 -10.897 3.842 1.029 1.00 0.60 C ATOM 399 C ASP A 46 -11.141 5.127 1.816 1.00 0.58 C ATOM 400 O ASP A 46 -10.556 5.354 2.856 1.00 0.62 O ATOM 401 CB ASP A 46 -9.470 3.368 1.276 1.00 0.61 C ATOM 402 CG ASP A 46 -9.460 1.852 1.479 1.00 0.96 C ATOM 403 OD1 ASP A 46 -10.372 1.202 0.993 1.00 1.62 O ATOM 404 OD2 ASP A 46 -8.540 1.366 2.114 1.00 1.56 O ATOM 0 H ASP A 46 -11.867 3.632 -0.863 1.00 0.52 H new ATOM 0 HA ASP A 46 -11.601 3.074 1.350 1.00 0.60 H new ATOM 0 HB2 ASP A 46 -8.836 3.636 0.431 1.00 0.61 H new ATOM 0 HB3 ASP A 46 -9.058 3.865 2.154 1.00 0.61 H new ATOM 409 N GLN A 47 -12.000 5.969 1.323 1.00 0.56 N ATOM 410 CA GLN A 47 -12.288 7.244 2.029 1.00 0.58 C ATOM 411 C GLN A 47 -11.000 8.060 2.145 1.00 0.53 C ATOM 412 O GLN A 47 -10.895 8.968 2.946 1.00 0.59 O ATOM 413 CB GLN A 47 -12.832 6.927 3.418 1.00 0.70 C ATOM 414 CG GLN A 47 -13.763 8.051 3.875 1.00 0.75 C ATOM 415 CD GLN A 47 -14.946 7.455 4.639 1.00 1.57 C ATOM 416 OE1 GLN A 47 -15.149 6.258 4.630 1.00 2.30 O ATOM 417 NE2 GLN A 47 -15.742 8.246 5.306 1.00 2.23 N ATOM 0 H GLN A 47 -12.518 5.828 0.456 1.00 0.56 H new ATOM 0 HA GLN A 47 -13.026 7.822 1.473 1.00 0.58 H new ATOM 0 HB2 GLN A 47 -13.371 5.980 3.401 1.00 0.70 H new ATOM 0 HB3 GLN A 47 -12.009 6.813 4.124 1.00 0.70 H new ATOM 0 HG2 GLN A 47 -13.221 8.750 4.511 1.00 0.75 H new ATOM 0 HG3 GLN A 47 -14.120 8.615 3.013 1.00 0.75 H new ATOM 0 HE21 GLN A 47 -15.572 9.252 5.314 1.00 2.23 H new ATOM 0 HE22 GLN A 47 -16.534 7.858 5.819 1.00 2.23 H new ATOM 426 N ARG A 48 -10.021 7.740 1.345 1.00 0.45 N ATOM 427 CA ARG A 48 -8.736 8.490 1.394 1.00 0.44 C ATOM 428 C ARG A 48 -8.139 8.552 -0.014 1.00 0.40 C ATOM 429 O ARG A 48 -8.800 8.259 -0.990 1.00 0.66 O ATOM 430 CB ARG A 48 -7.760 7.775 2.332 1.00 0.49 C ATOM 431 CG ARG A 48 -8.411 7.594 3.705 1.00 0.59 C ATOM 432 CD ARG A 48 -7.552 6.658 4.557 1.00 0.99 C ATOM 433 NE ARG A 48 -6.542 7.455 5.308 1.00 1.73 N ATOM 434 CZ ARG A 48 -6.513 7.410 6.612 1.00 2.33 C ATOM 435 NH1 ARG A 48 -7.010 8.393 7.311 1.00 2.80 N ATOM 436 NH2 ARG A 48 -5.987 6.380 7.217 1.00 3.03 N ATOM 0 H ARG A 48 -10.056 6.988 0.657 1.00 0.45 H new ATOM 0 HA ARG A 48 -8.914 9.500 1.763 1.00 0.44 H new ATOM 0 HB2 ARG A 48 -7.485 6.805 1.917 1.00 0.49 H new ATOM 0 HB3 ARG A 48 -6.841 8.353 2.427 1.00 0.49 H new ATOM 0 HG2 ARG A 48 -8.516 8.560 4.200 1.00 0.59 H new ATOM 0 HG3 ARG A 48 -9.414 7.183 3.592 1.00 0.59 H new ATOM 0 HD2 ARG A 48 -8.181 6.102 5.252 1.00 0.99 H new ATOM 0 HD3 ARG A 48 -7.054 5.926 3.922 1.00 0.99 H new ATOM 0 HE ARG A 48 -5.873 8.036 4.803 1.00 1.73 H new ATOM 0 HH11 ARG A 48 -7.422 9.198 6.838 1.00 2.80 H new ATOM 0 HH12 ARG A 48 -6.987 8.357 8.330 1.00 2.80 H new ATOM 0 HH21 ARG A 48 -5.599 5.611 6.671 1.00 3.03 H new ATOM 0 HH22 ARG A 48 -5.964 6.344 8.236 1.00 3.03 H new ATOM 450 N SER A 49 -6.895 8.927 -0.130 1.00 0.26 N ATOM 451 CA SER A 49 -6.266 9.002 -1.478 1.00 0.24 C ATOM 452 C SER A 49 -5.508 7.704 -1.762 1.00 0.23 C ATOM 453 O SER A 49 -4.690 7.267 -0.976 1.00 0.34 O ATOM 454 CB SER A 49 -5.292 10.180 -1.524 1.00 0.31 C ATOM 455 OG SER A 49 -4.758 10.399 -0.225 1.00 0.61 O ATOM 0 HA SER A 49 -7.042 9.142 -2.231 1.00 0.24 H new ATOM 0 HB2 SER A 49 -4.488 9.974 -2.230 1.00 0.31 H new ATOM 0 HB3 SER A 49 -5.803 11.076 -1.875 1.00 0.31 H new ATOM 0 HG SER A 49 -5.478 10.667 0.384 1.00 0.61 H new ATOM 461 N CYS A 50 -5.767 7.088 -2.882 1.00 0.20 N ATOM 462 CA CYS A 50 -5.056 5.821 -3.219 1.00 0.19 C ATOM 463 C CYS A 50 -4.128 6.064 -4.408 1.00 0.20 C ATOM 464 O CYS A 50 -4.502 6.689 -5.378 1.00 0.36 O ATOM 465 CB CYS A 50 -6.075 4.739 -3.583 1.00 0.21 C ATOM 466 SG CYS A 50 -7.399 5.464 -4.583 1.00 0.27 S ATOM 0 H CYS A 50 -6.440 7.406 -3.579 1.00 0.20 H new ATOM 0 HA CYS A 50 -4.473 5.493 -2.358 1.00 0.19 H new ATOM 0 HB2 CYS A 50 -5.587 3.936 -4.135 1.00 0.21 H new ATOM 0 HB3 CYS A 50 -6.490 4.297 -2.677 1.00 0.21 H new ATOM 471 N ILE A 51 -2.921 5.576 -4.343 1.00 0.16 N ATOM 472 CA ILE A 51 -1.978 5.785 -5.476 1.00 0.15 C ATOM 473 C ILE A 51 -1.999 4.561 -6.393 1.00 0.14 C ATOM 474 O ILE A 51 -1.978 3.436 -5.947 1.00 0.14 O ATOM 475 CB ILE A 51 -0.567 5.996 -4.936 1.00 0.16 C ATOM 476 CG1 ILE A 51 -0.357 7.472 -4.626 1.00 0.17 C ATOM 477 CG2 ILE A 51 0.447 5.577 -5.990 1.00 0.18 C ATOM 478 CD1 ILE A 51 0.926 7.633 -3.808 1.00 0.18 C ATOM 0 H ILE A 51 -2.548 5.043 -3.557 1.00 0.16 H new ATOM 0 HA ILE A 51 -2.283 6.665 -6.042 1.00 0.15 H new ATOM 0 HB ILE A 51 -0.438 5.401 -4.032 1.00 0.16 H new ATOM 0 HG12 ILE A 51 -0.288 8.045 -5.551 1.00 0.17 H new ATOM 0 HG13 ILE A 51 -1.209 7.865 -4.071 1.00 0.17 H new ATOM 0 HG21 ILE A 51 1.455 5.728 -5.605 1.00 0.18 H new ATOM 0 HG22 ILE A 51 0.305 4.524 -6.233 1.00 0.18 H new ATOM 0 HG23 ILE A 51 0.308 6.179 -6.888 1.00 0.18 H new ATOM 0 HD11 ILE A 51 1.083 8.688 -3.582 1.00 0.18 H new ATOM 0 HD12 ILE A 51 0.837 7.072 -2.878 1.00 0.18 H new ATOM 0 HD13 ILE A 51 1.773 7.254 -4.381 1.00 0.18 H new ATOM 490 N ALA A 52 -2.047 4.786 -7.675 1.00 0.16 N ATOM 491 CA ALA A 52 -2.085 3.657 -8.650 1.00 0.17 C ATOM 492 C ALA A 52 -1.140 2.526 -8.241 1.00 0.17 C ATOM 493 O ALA A 52 -0.378 2.644 -7.313 1.00 0.16 O ATOM 494 CB ALA A 52 -1.690 4.174 -10.023 1.00 0.20 C ATOM 0 H ALA A 52 -2.062 5.715 -8.096 1.00 0.16 H new ATOM 0 HA ALA A 52 -3.098 3.256 -8.669 1.00 0.17 H new ATOM 0 HB1 ALA A 52 -1.715 3.355 -10.741 1.00 0.20 H new ATOM 0 HB2 ALA A 52 -2.388 4.951 -10.334 1.00 0.20 H new ATOM 0 HB3 ALA A 52 -0.683 4.588 -9.980 1.00 0.20 H new ATOM 500 N ARG A 53 -1.205 1.421 -8.940 1.00 0.23 N ATOM 501 CA ARG A 53 -0.343 0.249 -8.602 1.00 0.29 C ATOM 502 C ARG A 53 1.133 0.631 -8.635 1.00 0.29 C ATOM 503 O ARG A 53 1.740 0.883 -7.619 1.00 0.33 O ATOM 504 CB ARG A 53 -0.564 -0.870 -9.632 1.00 0.38 C ATOM 505 CG ARG A 53 -1.964 -1.477 -9.499 1.00 1.19 C ATOM 506 CD ARG A 53 -1.842 -2.961 -9.147 1.00 1.59 C ATOM 507 NE ARG A 53 -0.906 -3.622 -10.101 1.00 1.98 N ATOM 508 CZ ARG A 53 -0.965 -4.913 -10.283 1.00 2.14 C ATOM 509 NH1 ARG A 53 -1.471 -5.394 -11.385 1.00 2.86 N ATOM 510 NH2 ARG A 53 -0.518 -5.722 -9.362 1.00 2.19 N ATOM 0 H ARG A 53 -1.825 1.280 -9.738 1.00 0.23 H new ATOM 0 HA ARG A 53 -0.612 -0.086 -7.600 1.00 0.29 H new ATOM 0 HB2 ARG A 53 -0.431 -0.473 -10.638 1.00 0.38 H new ATOM 0 HB3 ARG A 53 0.187 -1.648 -9.495 1.00 0.38 H new ATOM 0 HG2 ARG A 53 -2.528 -0.954 -8.727 1.00 1.19 H new ATOM 0 HG3 ARG A 53 -2.515 -1.357 -10.432 1.00 1.19 H new ATOM 0 HD2 ARG A 53 -1.478 -3.075 -8.126 1.00 1.59 H new ATOM 0 HD3 ARG A 53 -2.821 -3.438 -9.192 1.00 1.59 H new ATOM 0 HE ARG A 53 -0.220 -3.066 -10.611 1.00 1.98 H new ATOM 0 HH11 ARG A 53 -1.821 -4.761 -12.104 1.00 2.86 H new ATOM 0 HH12 ARG A 53 -1.517 -6.403 -11.527 1.00 2.86 H new ATOM 0 HH21 ARG A 53 -0.123 -5.345 -8.500 1.00 2.19 H new ATOM 0 HH22 ARG A 53 -0.564 -6.731 -9.504 1.00 2.19 H new ATOM 524 N SER A 54 1.730 0.642 -9.786 1.00 0.31 N ATOM 525 CA SER A 54 3.164 0.965 -9.857 1.00 0.34 C ATOM 526 C SER A 54 3.402 2.349 -9.270 1.00 0.29 C ATOM 527 O SER A 54 4.252 2.526 -8.419 1.00 0.33 O ATOM 528 CB SER A 54 3.628 0.926 -11.313 1.00 0.39 C ATOM 529 OG SER A 54 2.531 1.235 -12.164 1.00 1.27 O ATOM 0 H SER A 54 1.282 0.440 -10.680 1.00 0.31 H new ATOM 0 HA SER A 54 3.732 0.232 -9.285 1.00 0.34 H new ATOM 0 HB2 SER A 54 4.436 1.641 -11.468 1.00 0.39 H new ATOM 0 HB3 SER A 54 4.024 -0.060 -11.554 1.00 0.39 H new ATOM 0 HG SER A 54 2.825 1.213 -13.098 1.00 1.27 H new ATOM 535 N THR A 55 2.657 3.339 -9.689 1.00 0.25 N ATOM 536 CA THR A 55 2.871 4.683 -9.100 1.00 0.24 C ATOM 537 C THR A 55 2.911 4.504 -7.595 1.00 0.20 C ATOM 538 O THR A 55 3.577 5.217 -6.884 1.00 0.22 O ATOM 539 CB THR A 55 1.732 5.624 -9.466 1.00 0.24 C ATOM 540 OG1 THR A 55 1.761 5.886 -10.862 1.00 0.30 O ATOM 541 CG2 THR A 55 1.897 6.932 -8.687 1.00 0.29 C ATOM 0 H THR A 55 1.927 3.274 -10.398 1.00 0.25 H new ATOM 0 HA THR A 55 3.796 5.117 -9.479 1.00 0.24 H new ATOM 0 HB THR A 55 0.776 5.166 -9.211 1.00 0.24 H new ATOM 0 HG1 THR A 55 1.026 6.491 -11.097 1.00 0.30 H new ATOM 0 HG21 THR A 55 1.085 7.613 -8.943 1.00 0.29 H new ATOM 0 HG22 THR A 55 1.873 6.724 -7.617 1.00 0.29 H new ATOM 0 HG23 THR A 55 2.851 7.392 -8.946 1.00 0.29 H new ATOM 549 N CYS A 56 2.203 3.521 -7.121 1.00 0.18 N ATOM 550 CA CYS A 56 2.177 3.229 -5.666 1.00 0.17 C ATOM 551 C CYS A 56 3.505 2.628 -5.261 1.00 0.28 C ATOM 552 O CYS A 56 4.332 3.253 -4.627 1.00 0.39 O ATOM 553 CB CYS A 56 1.057 2.195 -5.386 1.00 0.21 C ATOM 554 SG CYS A 56 1.045 1.749 -3.644 1.00 0.91 S ATOM 0 H CYS A 56 1.632 2.897 -7.691 1.00 0.18 H new ATOM 0 HA CYS A 56 1.995 4.145 -5.104 1.00 0.17 H new ATOM 0 HB2 CYS A 56 0.090 2.610 -5.669 1.00 0.21 H new ATOM 0 HB3 CYS A 56 1.213 1.305 -5.996 1.00 0.21 H new ATOM 559 N ALA A 57 3.680 1.399 -5.586 1.00 0.33 N ATOM 560 CA ALA A 57 4.900 0.685 -5.203 1.00 0.50 C ATOM 561 C ALA A 57 5.971 0.733 -6.306 1.00 0.50 C ATOM 562 O ALA A 57 7.098 1.111 -6.064 1.00 0.75 O ATOM 563 CB ALA A 57 4.465 -0.733 -4.931 1.00 0.62 C ATOM 0 H ALA A 57 3.009 0.843 -6.116 1.00 0.33 H new ATOM 0 HA ALA A 57 5.364 1.146 -4.331 1.00 0.50 H new ATOM 0 HB1 ALA A 57 5.329 -1.329 -4.638 1.00 0.62 H new ATOM 0 HB2 ALA A 57 3.730 -0.740 -4.127 1.00 0.62 H new ATOM 0 HB3 ALA A 57 4.021 -1.157 -5.832 1.00 0.62 H new ATOM 569 N ALA A 58 5.638 0.325 -7.502 1.00 0.57 N ATOM 570 CA ALA A 58 6.648 0.320 -8.610 1.00 0.59 C ATOM 571 C ALA A 58 7.693 1.419 -8.399 1.00 0.52 C ATOM 572 O ALA A 58 8.852 1.249 -8.719 1.00 0.63 O ATOM 573 CB ALA A 58 5.948 0.544 -9.948 1.00 0.81 C ATOM 0 H ALA A 58 4.709 -0.006 -7.763 1.00 0.57 H new ATOM 0 HA ALA A 58 7.149 -0.648 -8.610 1.00 0.59 H new ATOM 0 HB1 ALA A 58 6.686 0.540 -10.750 1.00 0.81 H new ATOM 0 HB2 ALA A 58 5.223 -0.252 -10.117 1.00 0.81 H new ATOM 0 HB3 ALA A 58 5.434 1.505 -9.933 1.00 0.81 H new ATOM 579 N GLN A 59 7.301 2.542 -7.863 1.00 0.63 N ATOM 580 CA GLN A 59 8.285 3.637 -7.637 1.00 0.62 C ATOM 581 C GLN A 59 9.578 3.043 -7.072 1.00 0.49 C ATOM 582 O GLN A 59 9.582 1.931 -6.582 1.00 0.44 O ATOM 583 CB GLN A 59 7.695 4.647 -6.651 1.00 0.73 C ATOM 584 CG GLN A 59 6.748 5.583 -7.403 1.00 0.96 C ATOM 585 CD GLN A 59 6.594 6.892 -6.632 1.00 0.98 C ATOM 586 OE1 GLN A 59 6.230 7.901 -7.201 1.00 1.76 O ATOM 587 NE2 GLN A 59 6.852 6.919 -5.353 1.00 0.80 N ATOM 0 H GLN A 59 6.345 2.748 -7.573 1.00 0.63 H new ATOM 0 HA GLN A 59 8.505 4.142 -8.577 1.00 0.62 H new ATOM 0 HB2 GLN A 59 7.159 4.128 -5.856 1.00 0.73 H new ATOM 0 HB3 GLN A 59 8.492 5.220 -6.177 1.00 0.73 H new ATOM 0 HG2 GLN A 59 7.136 5.782 -8.402 1.00 0.96 H new ATOM 0 HG3 GLN A 59 5.775 5.107 -7.528 1.00 0.96 H new ATOM 0 HE21 GLN A 59 7.158 6.071 -4.876 1.00 0.80 H new ATOM 0 HE22 GLN A 59 6.748 7.788 -4.830 1.00 0.80 H new ATOM 596 N PRO A 60 10.641 3.799 -7.165 1.00 0.62 N ATOM 597 CA PRO A 60 11.965 3.365 -6.676 1.00 0.72 C ATOM 598 C PRO A 60 12.022 3.392 -5.144 1.00 0.71 C ATOM 599 O PRO A 60 11.101 3.829 -4.487 1.00 0.68 O ATOM 600 CB PRO A 60 12.927 4.385 -7.293 1.00 0.97 C ATOM 601 CG PRO A 60 12.082 5.635 -7.630 1.00 1.02 C ATOM 602 CD PRO A 60 10.623 5.155 -7.757 1.00 0.82 C ATOM 0 HA PRO A 60 12.208 2.339 -6.954 1.00 0.72 H new ATOM 0 HB2 PRO A 60 13.728 4.634 -6.597 1.00 0.97 H new ATOM 0 HB3 PRO A 60 13.398 3.982 -8.189 1.00 0.97 H new ATOM 0 HG2 PRO A 60 12.176 6.389 -6.848 1.00 1.02 H new ATOM 0 HG3 PRO A 60 12.422 6.094 -8.558 1.00 1.02 H new ATOM 0 HD2 PRO A 60 9.938 5.814 -7.224 1.00 0.82 H new ATOM 0 HD3 PRO A 60 10.299 5.132 -8.798 1.00 0.82 H new ATOM 610 N ALA A 61 13.094 2.914 -4.572 1.00 0.89 N ATOM 611 CA ALA A 61 13.206 2.900 -3.084 1.00 0.97 C ATOM 612 C ALA A 61 13.606 4.290 -2.584 1.00 1.09 C ATOM 613 O ALA A 61 14.184 5.069 -3.314 1.00 1.22 O ATOM 614 CB ALA A 61 14.268 1.883 -2.663 1.00 1.20 C ATOM 0 H ALA A 61 13.898 2.532 -5.071 1.00 0.89 H new ATOM 0 HA ALA A 61 12.244 2.624 -2.652 1.00 0.97 H new ATOM 0 HB1 ALA A 61 14.351 1.872 -1.576 1.00 1.20 H new ATOM 0 HB2 ALA A 61 13.982 0.892 -3.015 1.00 1.20 H new ATOM 0 HB3 ALA A 61 15.229 2.159 -3.097 1.00 1.20 H new ATOM 620 N PRO A 62 13.280 4.554 -1.345 1.00 1.08 N ATOM 621 CA PRO A 62 12.577 3.591 -0.474 1.00 1.01 C ATOM 622 C PRO A 62 11.081 3.554 -0.808 1.00 0.73 C ATOM 623 O PRO A 62 10.280 3.027 -0.062 1.00 0.73 O ATOM 624 CB PRO A 62 12.807 4.150 0.933 1.00 1.15 C ATOM 625 CG PRO A 62 13.120 5.655 0.759 1.00 1.20 C ATOM 626 CD PRO A 62 13.586 5.844 -0.697 1.00 1.21 C ATOM 0 HA PRO A 62 12.937 2.568 -0.588 1.00 1.01 H new ATOM 0 HB2 PRO A 62 11.925 4.006 1.557 1.00 1.15 H new ATOM 0 HB3 PRO A 62 13.633 3.636 1.425 1.00 1.15 H new ATOM 0 HG2 PRO A 62 12.237 6.260 0.965 1.00 1.20 H new ATOM 0 HG3 PRO A 62 13.894 5.973 1.458 1.00 1.20 H new ATOM 0 HD2 PRO A 62 13.060 6.667 -1.180 1.00 1.21 H new ATOM 0 HD3 PRO A 62 14.650 6.073 -0.748 1.00 1.21 H new ATOM 634 N PHE A 63 10.703 4.110 -1.925 1.00 0.58 N ATOM 635 CA PHE A 63 9.263 4.109 -2.316 1.00 0.40 C ATOM 636 C PHE A 63 8.872 2.687 -2.706 1.00 0.34 C ATOM 637 O PHE A 63 9.727 1.863 -2.959 1.00 0.37 O ATOM 638 CB PHE A 63 9.073 5.024 -3.528 1.00 0.50 C ATOM 639 CG PHE A 63 10.133 6.093 -3.502 1.00 0.58 C ATOM 640 CD1 PHE A 63 10.335 6.824 -2.336 1.00 1.25 C ATOM 641 CD2 PHE A 63 10.919 6.342 -4.631 1.00 1.34 C ATOM 642 CE1 PHE A 63 11.322 7.813 -2.292 1.00 1.29 C ATOM 643 CE2 PHE A 63 11.910 7.330 -4.590 1.00 1.47 C ATOM 644 CZ PHE A 63 12.111 8.068 -3.419 1.00 0.89 C ATOM 0 H PHE A 63 11.330 4.567 -2.587 1.00 0.58 H new ATOM 0 HA PHE A 63 8.647 4.461 -1.488 1.00 0.40 H new ATOM 0 HB2 PHE A 63 9.142 4.447 -4.450 1.00 0.50 H new ATOM 0 HB3 PHE A 63 8.081 5.476 -3.508 1.00 0.50 H new ATOM 0 HD1 PHE A 63 9.729 6.627 -1.464 1.00 1.25 H new ATOM 0 HD2 PHE A 63 10.762 5.772 -5.535 1.00 1.34 H new ATOM 0 HE1 PHE A 63 11.476 8.381 -1.387 1.00 1.29 H new ATOM 0 HE2 PHE A 63 12.518 7.522 -5.461 1.00 1.47 H new ATOM 0 HZ PHE A 63 12.873 8.833 -3.385 1.00 0.89 H new ATOM 654 N GLY A 64 7.606 2.375 -2.794 1.00 0.43 N ATOM 655 CA GLY A 64 7.271 0.971 -3.216 1.00 0.56 C ATOM 656 C GLY A 64 6.053 0.397 -2.486 1.00 0.51 C ATOM 657 O GLY A 64 5.296 1.097 -1.858 1.00 0.63 O ATOM 0 H GLY A 64 6.818 2.994 -2.603 1.00 0.43 H new ATOM 0 HA2 GLY A 64 7.084 0.956 -4.290 1.00 0.56 H new ATOM 0 HA3 GLY A 64 8.132 0.328 -3.034 1.00 0.56 H new ATOM 661 N ILE A 65 5.862 -0.899 -2.595 1.00 0.75 N ATOM 662 CA ILE A 65 4.697 -1.562 -1.936 1.00 0.75 C ATOM 663 C ILE A 65 4.935 -1.672 -0.430 1.00 0.74 C ATOM 664 O ILE A 65 5.917 -2.233 0.014 1.00 0.93 O ATOM 665 CB ILE A 65 4.506 -2.980 -2.509 1.00 0.77 C ATOM 666 CG1 ILE A 65 3.517 -2.966 -3.682 1.00 0.89 C ATOM 667 CG2 ILE A 65 3.967 -3.913 -1.422 1.00 0.81 C ATOM 668 CD1 ILE A 65 4.230 -3.410 -4.962 1.00 1.30 C ATOM 0 H ILE A 65 6.471 -1.528 -3.118 1.00 0.75 H new ATOM 0 HA ILE A 65 3.807 -0.961 -2.125 1.00 0.75 H new ATOM 0 HB ILE A 65 5.475 -3.335 -2.861 1.00 0.77 H new ATOM 0 HG12 ILE A 65 2.679 -3.630 -3.472 1.00 0.89 H new ATOM 0 HG13 ILE A 65 3.106 -1.965 -3.812 1.00 0.89 H new ATOM 0 HG21 ILE A 65 3.834 -4.913 -1.834 1.00 0.81 H new ATOM 0 HG22 ILE A 65 4.674 -3.953 -0.593 1.00 0.81 H new ATOM 0 HG23 ILE A 65 3.008 -3.538 -1.063 1.00 0.81 H new ATOM 0 HD11 ILE A 65 3.525 -3.399 -5.793 1.00 1.30 H new ATOM 0 HD12 ILE A 65 5.053 -2.728 -5.175 1.00 1.30 H new ATOM 0 HD13 ILE A 65 4.620 -4.419 -4.830 1.00 1.30 H new ATOM 680 N VAL A 66 4.025 -1.177 0.357 1.00 0.57 N ATOM 681 CA VAL A 66 4.180 -1.293 1.832 1.00 0.58 C ATOM 682 C VAL A 66 3.134 -2.283 2.342 1.00 0.56 C ATOM 683 O VAL A 66 2.338 -2.798 1.578 1.00 0.57 O ATOM 684 CB VAL A 66 3.965 0.069 2.495 1.00 0.61 C ATOM 685 CG1 VAL A 66 4.809 0.153 3.769 1.00 0.69 C ATOM 686 CG2 VAL A 66 4.388 1.178 1.532 1.00 0.67 C ATOM 0 H VAL A 66 3.181 -0.697 0.044 1.00 0.57 H new ATOM 0 HA VAL A 66 5.185 -1.639 2.075 1.00 0.58 H new ATOM 0 HB VAL A 66 2.911 0.188 2.746 1.00 0.61 H new ATOM 0 HG11 VAL A 66 4.657 1.123 4.243 1.00 0.69 H new ATOM 0 HG12 VAL A 66 4.509 -0.638 4.457 1.00 0.69 H new ATOM 0 HG13 VAL A 66 5.863 0.034 3.516 1.00 0.69 H new ATOM 0 HG21 VAL A 66 4.235 2.148 2.005 1.00 0.67 H new ATOM 0 HG22 VAL A 66 5.442 1.059 1.281 1.00 0.67 H new ATOM 0 HG23 VAL A 66 3.789 1.119 0.623 1.00 0.67 H new ATOM 696 N GLY A 67 3.125 -2.555 3.617 1.00 0.62 N ATOM 697 CA GLY A 67 2.124 -3.514 4.164 1.00 0.66 C ATOM 698 C GLY A 67 2.847 -4.670 4.859 1.00 1.21 C ATOM 699 O GLY A 67 2.725 -5.814 4.469 1.00 1.93 O ATOM 0 H GLY A 67 3.766 -2.156 4.303 1.00 0.62 H new ATOM 0 HA2 GLY A 67 1.467 -3.006 4.870 1.00 0.66 H new ATOM 0 HA3 GLY A 67 1.495 -3.896 3.360 1.00 0.66 H new ATOM 703 N SER A 68 3.599 -4.379 5.884 1.00 1.88 N ATOM 704 CA SER A 68 4.329 -5.461 6.603 1.00 2.67 C ATOM 705 C SER A 68 3.798 -5.571 8.033 1.00 3.30 C ATOM 706 O SER A 68 4.330 -4.977 8.951 1.00 3.84 O ATOM 707 CB SER A 68 5.822 -5.134 6.638 1.00 3.57 C ATOM 708 OG SER A 68 6.549 -6.190 6.024 1.00 4.20 O ATOM 0 H SER A 68 3.740 -3.439 6.255 1.00 1.88 H new ATOM 0 HA SER A 68 4.177 -6.408 6.085 1.00 2.67 H new ATOM 0 HB2 SER A 68 6.013 -4.195 6.118 1.00 3.57 H new ATOM 0 HB3 SER A 68 6.153 -5.000 7.668 1.00 3.57 H new ATOM 0 HG SER A 68 7.507 -5.982 6.043 1.00 4.20 H new ATOM 714 N GLY A 69 2.752 -6.327 8.231 1.00 3.86 N ATOM 715 CA GLY A 69 2.188 -6.473 9.603 1.00 4.95 C ATOM 716 C GLY A 69 2.993 -7.517 10.379 1.00 5.70 C ATOM 717 O GLY A 69 3.320 -7.253 11.525 1.00 6.20 O ATOM 718 OXT GLY A 69 3.271 -8.563 9.814 1.00 6.08 O ATOM 0 H GLY A 69 2.264 -6.849 7.503 1.00 3.86 H new ATOM 0 HA2 GLY A 69 2.218 -5.516 10.123 1.00 4.95 H new ATOM 0 HA3 GLY A 69 1.142 -6.773 9.547 1.00 4.95 H new TER 722 GLY A 69 CONECT 80 554 CONECT 243 466 CONECT 466 243 CONECT 554 80 END