USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 296 hydrogens (0 hets) HEADER CELLULOSE DOCKING DOMAIN 28-SEP-00 1E8P TITLE CHARACTERISATION OF THE CELLULOSE DOCKING DOMAIN FROM TITLE 2 PIROMYCES EQUI COMPND MOL_ID: 1; COMPND 2 MOLECULE: ENDOGLUCANASE; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: CELLULOSE DOCKING DOMAIN; COMPND 5 SYNONYM: DOCKERIN; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PIROMYCES EQUI; SOURCE 3 ORGANISM_TAXID: 99929; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_PLASMID: PGEX KEYWDS CELLULOSE DOCKING DOMAIN, CELLULASE EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR S.RAGHOTHAMA,R.Y.EBERHARDT,P.WHITE,G.P.HAZLEWOOD, AUTHOR 2 H.J.GILBERT,P.J.SIMPSON,M.P.WILLIAMSON REVDAT 2 24-FEB-09 1E8P 1 VERSN REVDAT 1 07-SEP-01 1E8P 0 JRNL AUTH S.RAGHOTHAMA,R.Y.EBERHARDT,P.J.SIMPSON, JRNL AUTH 2 D.WIGELSWORTH,P.WHITE,G.P.HAZLEWOOD,T.NAGY, JRNL AUTH 3 H.J.GILBERT,M.P.WILLIAMSON JRNL TITL CHARACTERIZATION OF A CELLULOSOME DOCKERIN DOMAIN JRNL TITL 2 FROM THE ANAEROBIC FUNGUS PIROMYCES EQUI JRNL REF NAT.STRUCT.BIOL. V. 8 775 2001 JRNL REFN ISSN 1072-8368 JRNL PMID 11524680 JRNL DOI 10.1038/NSB0901-775 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: YASAP PROTOCOL REMARK 4 REMARK 4 1E8P COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 28-SEP-00. REMARK 100 THE PDBE ID CODE IS EBI-5401. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 6.5 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 50 MM SODIUM PHOSPHATE REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D - HSQC/NOESY; HNHA; HNHB; REMARK 210 2D - HSQC ; 15N DECOUPLED TOCSY; REMARK 210 NOESY; DQF-COSY; 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 : MINIMISED AVERAGE REMARK 210 STRUCTURE REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: MINIMISED AVERAGE STRUCTURE. THE STRUCTURE WAS REMARK 210 DETERMINED USING STANDARD 2D & 3D NMR TECHNIQUES. 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: 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 SER A 2 25.10 -154.93 REMARK 500 CYS A 3 103.67 -43.68 REMARK 500 ASN A 11 -150.52 -75.06 REMARK 500 ASN A 15 93.15 57.70 REMARK 500 SER A 18 16.99 -151.20 REMARK 500 THR A 24 110.40 -170.65 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ID: 1E8Q RELATED DB: PDB REMARK 900 CHARACTERISATION OF THE CELLULOSE DOCKING DOMAIN FROM REMARK 900 PIROMYCES EQUI REMARK 999 REMARK 999 SEQUENCE REMARK 999 SER 2, NMR SAMPLE HAS SER AT THIS POSITION DBREF 1E8P A 1 46 UNP CAB92325 CAB92325 20 65 SEQADV 1E8P SER A 2 UNP CAB92325 ALA 21 CONFLICT SEQRES 1 A 46 ALA SER CYS TRP ALA GLN SER GLN GLY TYR ASN CYS CYS SEQRES 2 A 46 ASN ASN PRO SER SER THR LYS VAL GLU TYR THR ASP ALA SEQRES 3 A 46 SER GLY GLN TRP GLY VAL GLN ASN GLY GLN TRP CYS GLY SEQRES 4 A 46 ILE ASP TYR SER TYR GLY GLN HELIX 1 1 CYS A 3 GLN A 8 5 6 HELIX 2 2 ASN A 15 THR A 19 5 5 SHEET 1 A 3 GLN A 36 ILE A 40 0 SHEET 2 A 3 GLY A 28 GLN A 33 -1 N GLN A 33 O GLN A 36 SHEET 3 A 3 VAL A 21 ASP A 25 -1 N ASP A 25 O GLY A 28 SSBOND *** CYS A 3 CYS A 12 1555 1555 2.02 SSBOND *** CYS A 13 CYS A 38 1555 1555 2.02 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 19 THR OG1 : rot 95:sc= 0.173 USER MOD Set 1.2: A 33 GLN : amide:sc= 0 X(o=0.17,f=0.43) USER MOD Set 2.1: A 14 ASN : amide:sc= 0.517 K(o=1,f=-2.8!) USER MOD Set 2.2: A 44 TYR OH : rot 114:sc= 0.528 USER MOD Set 3.1: A 11 ASN : amide:sc= -2.75! C(o=-3.8!,f=-8.5!) USER MOD Set 3.2: A 36 GLN : amide:sc= -1.04 K(o=-3.8,f=-9.2) USER MOD Set 4.1: A 8 GLN : amide:sc= -0.255 K(o=-1,f=-1.9!) USER MOD Set 4.2: A 27 SER OG : rot 99:sc= -0.75 USER MOD Single : A 1 ALA N :NH3+ -179:sc= 0.572 (180deg=0.572) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0.45) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0236 USER MOD Single : A 18 SER OG : rot 180:sc= -0.223 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -126:sc= 0.239 USER MOD Single : A 24 THR OG1 : rot -55:sc= -0.222! USER MOD Single : A 29 GLN : amide:sc= -0.0531 X(o=-0.053,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.502 K(o=-0.5,f=-3.2!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -0.0105 X(o=-0.011,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.165 6.108 9.221 1.00 3.95 N ATOM 2 CA ALA A 1 4.122 6.910 8.520 1.00 3.35 C ATOM 3 C ALA A 1 4.714 7.513 7.245 1.00 2.06 C ATOM 4 O ALA A 1 5.407 8.510 7.281 1.00 2.08 O ATOM 5 CB ALA A 1 3.640 8.034 9.440 1.00 4.05 C ATOM 0 H1 ALA A 1 4.758 5.684 10.079 1.00 3.95 H new ATOM 0 H2 ALA A 1 5.506 5.354 8.590 1.00 3.95 H new ATOM 0 H3 ALA A 1 5.960 6.725 9.483 1.00 3.95 H new ATOM 0 HA ALA A 1 3.281 6.266 8.261 1.00 3.35 H new ATOM 0 HB1 ALA A 1 2.877 8.621 8.928 1.00 4.05 H new ATOM 0 HB2 ALA A 1 3.218 7.605 10.349 1.00 4.05 H new ATOM 0 HB3 ALA A 1 4.481 8.678 9.699 1.00 4.05 H new ATOM 13 N SER A 2 4.445 6.916 6.115 1.00 1.48 N ATOM 14 CA SER A 2 4.992 7.456 4.839 1.00 0.59 C ATOM 15 C SER A 2 4.093 7.026 3.677 1.00 0.42 C ATOM 16 O SER A 2 4.525 6.937 2.545 1.00 0.55 O ATOM 17 CB SER A 2 6.404 6.912 4.619 1.00 1.45 C ATOM 18 OG SER A 2 7.317 7.999 4.536 1.00 2.13 O ATOM 0 H SER A 2 3.870 6.078 6.021 1.00 1.48 H new ATOM 0 HA SER A 2 5.026 8.544 4.890 1.00 0.59 H new ATOM 0 HB2 SER A 2 6.683 6.249 5.438 1.00 1.45 H new ATOM 0 HB3 SER A 2 6.440 6.321 3.704 1.00 1.45 H new ATOM 0 HG SER A 2 8.224 7.655 4.397 1.00 2.13 H new ATOM 24 N CYS A 3 2.845 6.757 3.949 1.00 0.29 N ATOM 25 CA CYS A 3 1.920 6.333 2.861 1.00 0.16 C ATOM 26 C CYS A 3 2.134 7.211 1.631 1.00 0.14 C ATOM 27 O CYS A 3 1.689 8.340 1.577 1.00 0.17 O ATOM 28 CB CYS A 3 0.479 6.490 3.322 1.00 0.28 C ATOM 29 SG CYS A 3 -0.528 5.160 2.625 1.00 0.92 S ATOM 0 H CYS A 3 2.427 6.813 4.878 1.00 0.29 H new ATOM 0 HA CYS A 3 2.122 5.291 2.615 1.00 0.16 H new ATOM 0 HB2 CYS A 3 0.430 6.465 4.411 1.00 0.28 H new ATOM 0 HB3 CYS A 3 0.089 7.458 3.008 1.00 0.28 H new ATOM 34 N TRP A 4 2.797 6.700 0.639 1.00 0.12 N ATOM 35 CA TRP A 4 3.024 7.511 -0.586 1.00 0.13 C ATOM 36 C TRP A 4 1.746 7.546 -1.423 1.00 0.14 C ATOM 37 O TRP A 4 1.533 8.446 -2.211 1.00 0.26 O ATOM 38 CB TRP A 4 4.152 6.923 -1.413 1.00 0.14 C ATOM 39 CG TRP A 4 4.127 5.443 -1.341 1.00 0.12 C ATOM 40 CD1 TRP A 4 4.943 4.699 -0.579 1.00 0.13 C ATOM 41 CD2 TRP A 4 3.266 4.516 -2.042 1.00 0.12 C ATOM 42 NE1 TRP A 4 4.655 3.375 -0.775 1.00 0.14 N ATOM 43 CE2 TRP A 4 3.625 3.205 -1.669 1.00 0.12 C ATOM 44 CE3 TRP A 4 2.225 4.688 -2.957 1.00 0.16 C ATOM 45 CZ2 TRP A 4 2.974 2.094 -2.189 1.00 0.14 C ATOM 46 CZ3 TRP A 4 1.558 3.575 -3.486 1.00 0.17 C ATOM 47 CH2 TRP A 4 1.933 2.276 -3.105 1.00 0.15 C ATOM 0 H TRP A 4 3.191 5.759 0.621 1.00 0.12 H new ATOM 0 HA TRP A 4 3.297 8.523 -0.287 1.00 0.13 H new ATOM 0 HB2 TRP A 4 4.057 7.245 -2.450 1.00 0.14 H new ATOM 0 HB3 TRP A 4 5.110 7.295 -1.050 1.00 0.14 H new ATOM 0 HD1 TRP A 4 5.705 5.083 0.083 1.00 0.13 H new ATOM 0 HE1 TRP A 4 5.145 2.608 -0.314 1.00 0.14 H new ATOM 0 HE3 TRP A 4 1.933 5.683 -3.258 1.00 0.16 H new ATOM 0 HZ2 TRP A 4 3.269 1.099 -1.889 1.00 0.14 H new ATOM 0 HZ3 TRP A 4 0.752 3.717 -4.190 1.00 0.17 H new ATOM 0 HH2 TRP A 4 1.419 1.421 -3.518 1.00 0.15 H new ATOM 58 N ALA A 5 0.891 6.572 -1.260 1.00 0.15 N ATOM 59 CA ALA A 5 -0.373 6.553 -2.049 1.00 0.14 C ATOM 60 C ALA A 5 -1.226 7.764 -1.675 1.00 0.16 C ATOM 61 O ALA A 5 -2.057 8.208 -2.441 1.00 0.18 O ATOM 62 CB ALA A 5 -1.150 5.268 -1.747 1.00 0.15 C ATOM 0 H ALA A 5 1.013 5.791 -0.616 1.00 0.15 H new ATOM 0 HA ALA A 5 -0.135 6.590 -3.112 1.00 0.14 H new ATOM 0 HB1 ALA A 5 -2.074 5.257 -2.325 1.00 0.15 H new ATOM 0 HB2 ALA A 5 -0.543 4.404 -2.016 1.00 0.15 H new ATOM 0 HB3 ALA A 5 -1.387 5.228 -0.684 1.00 0.15 H new ATOM 68 N GLN A 6 -1.032 8.303 -0.501 1.00 0.21 N ATOM 69 CA GLN A 6 -1.827 9.472 -0.080 1.00 0.25 C ATOM 70 C GLN A 6 -1.767 10.556 -1.161 1.00 0.26 C ATOM 71 O GLN A 6 -2.735 11.241 -1.423 1.00 0.31 O ATOM 72 CB GLN A 6 -1.248 9.998 1.225 1.00 0.31 C ATOM 73 CG GLN A 6 -0.212 11.067 0.918 1.00 0.40 C ATOM 74 CD GLN A 6 0.421 11.565 2.218 1.00 0.48 C ATOM 75 OE1 GLN A 6 0.943 10.786 2.990 1.00 1.25 O ATOM 76 NE2 GLN A 6 0.397 12.840 2.495 1.00 1.15 N ATOM 0 H GLN A 6 -0.350 7.975 0.183 1.00 0.21 H new ATOM 0 HA GLN A 6 -2.869 9.188 0.065 1.00 0.25 H new ATOM 0 HB2 GLN A 6 -2.041 10.412 1.848 1.00 0.31 H new ATOM 0 HB3 GLN A 6 -0.792 9.184 1.788 1.00 0.31 H new ATOM 0 HG2 GLN A 6 0.557 10.662 0.260 1.00 0.40 H new ATOM 0 HG3 GLN A 6 -0.679 11.898 0.389 1.00 0.40 H new ATOM 0 HE21 GLN A 6 -0.041 13.495 1.847 1.00 1.15 H new ATOM 0 HE22 GLN A 6 0.817 13.182 3.360 1.00 1.15 H new ATOM 85 N SER A 7 -0.634 10.715 -1.788 1.00 0.30 N ATOM 86 CA SER A 7 -0.507 11.754 -2.849 1.00 0.34 C ATOM 87 C SER A 7 -1.733 11.711 -3.763 1.00 0.29 C ATOM 88 O SER A 7 -2.279 12.732 -4.131 1.00 0.34 O ATOM 89 CB SER A 7 0.752 11.487 -3.674 1.00 0.43 C ATOM 90 OG SER A 7 1.496 12.692 -3.799 1.00 1.11 O ATOM 0 H SER A 7 0.210 10.170 -1.611 1.00 0.30 H new ATOM 0 HA SER A 7 -0.438 12.738 -2.384 1.00 0.34 H new ATOM 0 HB2 SER A 7 1.359 10.719 -3.194 1.00 0.43 H new ATOM 0 HB3 SER A 7 0.481 11.109 -4.660 1.00 0.43 H new ATOM 0 HG SER A 7 2.305 12.524 -4.326 1.00 1.11 H new ATOM 96 N GLN A 8 -2.169 10.539 -4.136 1.00 0.29 N ATOM 97 CA GLN A 8 -3.358 10.439 -5.030 1.00 0.38 C ATOM 98 C GLN A 8 -4.635 10.374 -4.187 1.00 0.39 C ATOM 99 O GLN A 8 -5.677 10.850 -4.591 1.00 0.55 O ATOM 100 CB GLN A 8 -3.245 9.181 -5.894 1.00 0.47 C ATOM 101 CG GLN A 8 -1.770 8.874 -6.162 1.00 0.51 C ATOM 102 CD GLN A 8 -1.653 7.957 -7.381 1.00 0.65 C ATOM 103 OE1 GLN A 8 -2.568 7.863 -8.175 1.00 0.87 O ATOM 104 NE2 GLN A 8 -0.557 7.273 -7.565 1.00 0.86 N ATOM 0 H GLN A 8 -1.755 9.648 -3.861 1.00 0.29 H new ATOM 0 HA GLN A 8 -3.399 11.317 -5.675 1.00 0.38 H new ATOM 0 HB2 GLN A 8 -3.717 8.338 -5.390 1.00 0.47 H new ATOM 0 HB3 GLN A 8 -3.774 9.326 -6.836 1.00 0.47 H new ATOM 0 HG2 GLN A 8 -1.221 9.799 -6.336 1.00 0.51 H new ATOM 0 HG3 GLN A 8 -1.323 8.397 -5.290 1.00 0.51 H new ATOM 0 HE21 GLN A 8 0.211 7.352 -6.899 1.00 0.86 H new ATOM 0 HE22 GLN A 8 -0.469 6.660 -8.375 1.00 0.86 H new ATOM 113 N GLY A 9 -4.566 9.795 -3.018 1.00 0.26 N ATOM 114 CA GLY A 9 -5.783 9.714 -2.159 1.00 0.33 C ATOM 115 C GLY A 9 -6.148 8.250 -1.896 1.00 0.34 C ATOM 116 O GLY A 9 -7.307 7.905 -1.777 1.00 0.71 O ATOM 0 H GLY A 9 -3.724 9.377 -2.622 1.00 0.26 H new ATOM 0 HA2 GLY A 9 -5.605 10.227 -1.214 1.00 0.33 H new ATOM 0 HA3 GLY A 9 -6.615 10.222 -2.646 1.00 0.33 H new ATOM 120 N TYR A 10 -5.174 7.387 -1.795 1.00 0.16 N ATOM 121 CA TYR A 10 -5.479 5.951 -1.530 1.00 0.13 C ATOM 122 C TYR A 10 -5.185 5.641 -0.058 1.00 0.15 C ATOM 123 O TYR A 10 -4.515 6.394 0.621 1.00 0.21 O ATOM 124 CB TYR A 10 -4.622 5.070 -2.443 1.00 0.11 C ATOM 125 CG TYR A 10 -5.171 5.125 -3.849 1.00 0.11 C ATOM 126 CD1 TYR A 10 -4.991 6.280 -4.614 1.00 1.19 C ATOM 127 CD2 TYR A 10 -5.856 4.026 -4.389 1.00 1.21 C ATOM 128 CE1 TYR A 10 -5.492 6.343 -5.917 1.00 1.20 C ATOM 129 CE2 TYR A 10 -6.358 4.089 -5.693 1.00 1.20 C ATOM 130 CZ TYR A 10 -6.177 5.248 -6.458 1.00 0.15 C ATOM 131 OH TYR A 10 -6.672 5.310 -7.745 1.00 0.18 O ATOM 0 H TYR A 10 -4.183 7.613 -1.884 1.00 0.16 H new ATOM 0 HA TYR A 10 -6.530 5.748 -1.735 1.00 0.13 H new ATOM 0 HB2 TYR A 10 -3.587 5.412 -2.431 1.00 0.11 H new ATOM 0 HB3 TYR A 10 -4.622 4.042 -2.080 1.00 0.11 H new ATOM 0 HD1 TYR A 10 -4.464 7.126 -4.198 1.00 1.19 H new ATOM 0 HD2 TYR A 10 -5.995 3.133 -3.799 1.00 1.21 H new ATOM 0 HE1 TYR A 10 -5.351 7.237 -6.507 1.00 1.20 H new ATOM 0 HE2 TYR A 10 -6.885 3.244 -6.110 1.00 1.20 H new ATOM 0 HH TYR A 10 -7.119 4.466 -7.965 1.00 0.18 H new ATOM 141 N ASN A 11 -5.696 4.551 0.447 1.00 0.15 N ATOM 142 CA ASN A 11 -5.466 4.208 1.881 1.00 0.18 C ATOM 143 C ASN A 11 -4.039 3.693 2.091 1.00 0.16 C ATOM 144 O ASN A 11 -3.118 4.068 1.394 1.00 0.23 O ATOM 145 CB ASN A 11 -6.462 3.127 2.304 1.00 0.22 C ATOM 146 CG ASN A 11 -7.870 3.525 1.856 1.00 0.30 C ATOM 147 OD1 ASN A 11 -8.034 4.417 1.048 1.00 1.08 O ATOM 148 ND2 ASN A 11 -8.901 2.897 2.352 1.00 1.12 N ATOM 0 H ASN A 11 -6.264 3.882 -0.072 1.00 0.15 H new ATOM 0 HA ASN A 11 -5.605 5.105 2.485 1.00 0.18 H new ATOM 0 HB2 ASN A 11 -6.185 2.170 1.862 1.00 0.22 H new ATOM 0 HB3 ASN A 11 -6.436 2.998 3.386 1.00 0.22 H new ATOM 0 HD21 ASN A 11 -9.844 3.155 2.061 1.00 1.12 H new ATOM 0 HD22 ASN A 11 -8.764 2.148 3.031 1.00 1.12 H new ATOM 155 N CYS A 12 -3.860 2.837 3.064 1.00 0.12 N ATOM 156 CA CYS A 12 -2.507 2.278 3.355 1.00 0.10 C ATOM 157 C CYS A 12 -2.656 0.843 3.869 1.00 0.09 C ATOM 158 O CYS A 12 -3.477 0.561 4.719 1.00 0.11 O ATOM 159 CB CYS A 12 -1.823 3.125 4.427 1.00 0.13 C ATOM 160 SG CYS A 12 -1.977 4.874 3.999 1.00 0.18 S ATOM 0 H CYS A 12 -4.603 2.498 3.676 1.00 0.12 H new ATOM 0 HA CYS A 12 -1.906 2.287 2.445 1.00 0.10 H new ATOM 0 HB2 CYS A 12 -2.277 2.936 5.400 1.00 0.13 H new ATOM 0 HB3 CYS A 12 -0.771 2.850 4.507 1.00 0.13 H new ATOM 165 N CYS A 13 -1.879 -0.068 3.351 1.00 0.09 N ATOM 166 CA CYS A 13 -1.976 -1.475 3.786 1.00 0.11 C ATOM 167 C CYS A 13 -1.388 -1.642 5.188 1.00 0.12 C ATOM 168 O CYS A 13 -0.310 -1.166 5.482 1.00 0.18 O ATOM 169 CB CYS A 13 -1.185 -2.324 2.802 1.00 0.12 C ATOM 170 SG CYS A 13 -1.536 -1.779 1.114 1.00 0.14 S ATOM 0 H CYS A 13 -1.174 0.113 2.636 1.00 0.09 H new ATOM 0 HA CYS A 13 -3.021 -1.783 3.813 1.00 0.11 H new ATOM 0 HB2 CYS A 13 -0.118 -2.239 3.008 1.00 0.12 H new ATOM 0 HB3 CYS A 13 -1.449 -3.375 2.918 1.00 0.12 H new ATOM 175 N ASN A 14 -2.083 -2.332 6.050 1.00 0.16 N ATOM 176 CA ASN A 14 -1.557 -2.550 7.426 1.00 0.20 C ATOM 177 C ASN A 14 -0.451 -3.603 7.362 1.00 0.16 C ATOM 178 O ASN A 14 -0.619 -4.653 6.773 1.00 0.16 O ATOM 179 CB ASN A 14 -2.684 -3.044 8.334 1.00 0.27 C ATOM 180 CG ASN A 14 -3.740 -1.948 8.482 1.00 1.33 C ATOM 181 OD1 ASN A 14 -3.585 -0.864 7.956 1.00 2.12 O ATOM 182 ND2 ASN A 14 -4.816 -2.185 9.182 1.00 2.05 N ATOM 0 H ASN A 14 -2.992 -2.754 5.861 1.00 0.16 H new ATOM 0 HA ASN A 14 -1.162 -1.617 7.827 1.00 0.20 H new ATOM 0 HB2 ASN A 14 -3.135 -3.943 7.915 1.00 0.27 H new ATOM 0 HB3 ASN A 14 -2.285 -3.314 9.312 1.00 0.27 H new ATOM 0 HD21 ASN A 14 -5.526 -1.460 9.287 1.00 2.05 H new ATOM 0 HD22 ASN A 14 -4.947 -3.095 9.624 1.00 2.05 H new ATOM 189 N ASN A 15 0.682 -3.335 7.948 1.00 0.18 N ATOM 190 CA ASN A 15 1.789 -4.330 7.893 1.00 0.17 C ATOM 191 C ASN A 15 2.117 -4.617 6.426 1.00 0.17 C ATOM 192 O ASN A 15 1.503 -5.463 5.807 1.00 0.19 O ATOM 193 CB ASN A 15 1.350 -5.624 8.583 1.00 0.20 C ATOM 194 CG ASN A 15 1.116 -5.355 10.071 1.00 0.41 C ATOM 195 OD1 ASN A 15 1.509 -4.326 10.584 1.00 0.94 O ATOM 196 ND2 ASN A 15 0.488 -6.244 10.791 1.00 1.20 N ATOM 0 H ASN A 15 0.889 -2.477 8.459 1.00 0.18 H new ATOM 0 HA ASN A 15 2.669 -3.936 8.401 1.00 0.17 H new ATOM 0 HB2 ASN A 15 0.437 -6.002 8.123 1.00 0.20 H new ATOM 0 HB3 ASN A 15 2.113 -6.393 8.457 1.00 0.20 H new ATOM 0 HD21 ASN A 15 0.327 -6.075 11.784 1.00 1.20 H new ATOM 0 HD22 ASN A 15 0.158 -7.108 10.361 1.00 1.20 H new ATOM 203 N PRO A 16 3.071 -3.888 5.911 1.00 0.24 N ATOM 204 CA PRO A 16 3.506 -4.017 4.509 1.00 0.27 C ATOM 205 C PRO A 16 4.384 -5.258 4.323 1.00 0.24 C ATOM 206 O PRO A 16 4.399 -5.866 3.270 1.00 0.24 O ATOM 207 CB PRO A 16 4.310 -2.737 4.265 1.00 0.41 C ATOM 208 CG PRO A 16 4.763 -2.234 5.656 1.00 0.46 C ATOM 209 CD PRO A 16 3.808 -2.868 6.684 1.00 0.35 C ATOM 0 HA PRO A 16 2.674 -4.134 3.814 1.00 0.27 H new ATOM 0 HB2 PRO A 16 5.170 -2.934 3.625 1.00 0.41 H new ATOM 0 HB3 PRO A 16 3.702 -1.987 3.760 1.00 0.41 H new ATOM 0 HG2 PRO A 16 5.795 -2.523 5.856 1.00 0.46 H new ATOM 0 HG3 PRO A 16 4.721 -1.146 5.707 1.00 0.46 H new ATOM 0 HD2 PRO A 16 4.356 -3.315 7.514 1.00 0.35 H new ATOM 0 HD3 PRO A 16 3.133 -2.126 7.111 1.00 0.35 H new ATOM 217 N SER A 17 5.115 -5.638 5.334 1.00 0.27 N ATOM 218 CA SER A 17 5.993 -6.836 5.209 1.00 0.32 C ATOM 219 C SER A 17 5.156 -8.114 5.335 1.00 0.29 C ATOM 220 O SER A 17 5.681 -9.185 5.570 1.00 0.39 O ATOM 221 CB SER A 17 7.046 -6.809 6.317 1.00 0.37 C ATOM 222 OG SER A 17 6.420 -6.497 7.554 1.00 1.34 O ATOM 0 H SER A 17 5.143 -5.172 6.241 1.00 0.27 H new ATOM 0 HA SER A 17 6.481 -6.823 4.235 1.00 0.32 H new ATOM 0 HB2 SER A 17 7.546 -7.776 6.383 1.00 0.37 H new ATOM 0 HB3 SER A 17 7.813 -6.069 6.088 1.00 0.37 H new ATOM 0 HG SER A 17 7.093 -6.481 8.266 1.00 1.34 H new ATOM 228 N SER A 18 3.862 -8.018 5.183 1.00 0.23 N ATOM 229 CA SER A 18 3.011 -9.236 5.298 1.00 0.31 C ATOM 230 C SER A 18 1.757 -9.080 4.433 1.00 0.24 C ATOM 231 O SER A 18 0.788 -9.793 4.599 1.00 0.28 O ATOM 232 CB SER A 18 2.599 -9.431 6.758 1.00 0.39 C ATOM 233 OG SER A 18 3.759 -9.409 7.580 1.00 1.38 O ATOM 0 H SER A 18 3.360 -7.152 4.985 1.00 0.23 H new ATOM 0 HA SER A 18 3.577 -10.102 4.956 1.00 0.31 H new ATOM 0 HB2 SER A 18 1.909 -8.644 7.062 1.00 0.39 H new ATOM 0 HB3 SER A 18 2.073 -10.378 6.876 1.00 0.39 H new ATOM 0 HG SER A 18 3.499 -9.532 8.517 1.00 1.38 H new ATOM 239 N THR A 19 1.763 -8.155 3.510 1.00 0.21 N ATOM 240 CA THR A 19 0.565 -7.968 2.644 1.00 0.17 C ATOM 241 C THR A 19 0.942 -8.238 1.186 1.00 0.18 C ATOM 242 O THR A 19 1.475 -7.386 0.503 1.00 0.28 O ATOM 243 CB THR A 19 0.053 -6.531 2.788 1.00 0.18 C ATOM 244 OG1 THR A 19 -0.776 -6.441 3.939 1.00 0.22 O ATOM 245 CG2 THR A 19 -0.751 -6.141 1.547 1.00 0.17 C ATOM 0 H THR A 19 2.542 -7.524 3.320 1.00 0.21 H new ATOM 0 HA THR A 19 -0.218 -8.663 2.948 1.00 0.17 H new ATOM 0 HB THR A 19 0.900 -5.854 2.893 1.00 0.18 H new ATOM 0 HG1 THR A 19 -0.244 -6.134 4.702 1.00 0.22 H new ATOM 0 HG21 THR A 19 -1.113 -5.118 1.654 1.00 0.17 H new ATOM 0 HG22 THR A 19 -0.115 -6.210 0.665 1.00 0.17 H new ATOM 0 HG23 THR A 19 -1.599 -6.816 1.436 1.00 0.17 H new ATOM 253 N LYS A 20 0.666 -9.419 0.705 1.00 0.17 N ATOM 254 CA LYS A 20 1.003 -9.744 -0.705 1.00 0.20 C ATOM 255 C LYS A 20 0.610 -8.574 -1.600 1.00 0.18 C ATOM 256 O LYS A 20 -0.543 -8.203 -1.690 1.00 0.22 O ATOM 257 CB LYS A 20 0.245 -10.998 -1.136 1.00 0.26 C ATOM 258 CG LYS A 20 1.153 -12.210 -0.954 1.00 1.27 C ATOM 259 CD LYS A 20 0.623 -13.379 -1.787 1.00 1.31 C ATOM 260 CE LYS A 20 -0.595 -13.990 -1.091 1.00 2.04 C ATOM 261 NZ LYS A 20 -0.870 -15.338 -1.666 1.00 2.51 N ATOM 0 H LYS A 20 0.221 -10.172 1.230 1.00 0.17 H new ATOM 0 HA LYS A 20 2.074 -9.924 -0.792 1.00 0.20 H new ATOM 0 HB2 LYS A 20 -0.662 -11.113 -0.542 1.00 0.26 H new ATOM 0 HB3 LYS A 20 -0.065 -10.912 -2.177 1.00 0.26 H new ATOM 0 HG2 LYS A 20 2.170 -11.964 -1.260 1.00 1.27 H new ATOM 0 HG3 LYS A 20 1.196 -12.490 0.098 1.00 1.27 H new ATOM 0 HD2 LYS A 20 0.350 -13.035 -2.785 1.00 1.31 H new ATOM 0 HD3 LYS A 20 1.400 -14.133 -1.911 1.00 1.31 H new ATOM 0 HE2 LYS A 20 -0.413 -14.070 -0.019 1.00 2.04 H new ATOM 0 HE3 LYS A 20 -1.463 -13.344 -1.220 1.00 2.04 H new ATOM 0 HZ1 LYS A 20 -1.698 -15.755 -1.194 1.00 2.51 H new ATOM 0 HZ2 LYS A 20 -1.061 -15.249 -2.684 1.00 2.51 H new ATOM 0 HZ3 LYS A 20 -0.043 -15.952 -1.521 1.00 2.51 H new ATOM 275 N VAL A 21 1.566 -7.985 -2.253 1.00 0.17 N ATOM 276 CA VAL A 21 1.265 -6.830 -3.134 1.00 0.16 C ATOM 277 C VAL A 21 0.450 -7.285 -4.345 1.00 0.16 C ATOM 278 O VAL A 21 0.871 -8.136 -5.103 1.00 0.18 O ATOM 279 CB VAL A 21 2.578 -6.213 -3.621 1.00 0.19 C ATOM 280 CG1 VAL A 21 2.305 -5.286 -4.800 1.00 0.22 C ATOM 281 CG2 VAL A 21 3.213 -5.403 -2.496 1.00 0.21 C ATOM 0 H VAL A 21 2.549 -8.256 -2.214 1.00 0.17 H new ATOM 0 HA VAL A 21 0.689 -6.096 -2.571 1.00 0.16 H new ATOM 0 HB VAL A 21 3.252 -7.013 -3.928 1.00 0.19 H new ATOM 0 HG11 VAL A 21 3.242 -4.849 -5.144 1.00 0.22 H new ATOM 0 HG12 VAL A 21 1.850 -5.854 -5.612 1.00 0.22 H new ATOM 0 HG13 VAL A 21 1.627 -4.492 -4.489 1.00 0.22 H new ATOM 0 HG21 VAL A 21 4.148 -4.965 -2.846 1.00 0.21 H new ATOM 0 HG22 VAL A 21 2.532 -4.609 -2.190 1.00 0.21 H new ATOM 0 HG23 VAL A 21 3.414 -6.056 -1.646 1.00 0.21 H new ATOM 291 N GLU A 22 -0.696 -6.699 -4.554 1.00 0.17 N ATOM 292 CA GLU A 22 -1.511 -7.067 -5.736 1.00 0.20 C ATOM 293 C GLU A 22 -1.412 -5.911 -6.728 1.00 0.18 C ATOM 294 O GLU A 22 -1.641 -6.062 -7.911 1.00 0.19 O ATOM 295 CB GLU A 22 -2.967 -7.287 -5.321 1.00 0.25 C ATOM 296 CG GLU A 22 -3.018 -7.788 -3.877 1.00 0.20 C ATOM 297 CD GLU A 22 -2.353 -9.163 -3.789 1.00 0.80 C ATOM 298 OE1 GLU A 22 -1.135 -9.208 -3.732 1.00 1.56 O ATOM 299 OE2 GLU A 22 -3.074 -10.148 -3.778 1.00 1.49 O ATOM 0 H GLU A 22 -1.101 -5.980 -3.954 1.00 0.17 H new ATOM 0 HA GLU A 22 -1.149 -7.992 -6.186 1.00 0.20 H new ATOM 0 HB2 GLU A 22 -3.527 -6.356 -5.414 1.00 0.25 H new ATOM 0 HB3 GLU A 22 -3.440 -8.011 -5.985 1.00 0.25 H new ATOM 0 HG2 GLU A 22 -2.509 -7.084 -3.219 1.00 0.20 H new ATOM 0 HG3 GLU A 22 -4.052 -7.850 -3.539 1.00 0.20 H new ATOM 306 N TYR A 23 -1.052 -4.752 -6.238 1.00 0.15 N ATOM 307 CA TYR A 23 -0.909 -3.570 -7.118 1.00 0.14 C ATOM 308 C TYR A 23 0.572 -3.315 -7.370 1.00 0.14 C ATOM 309 O TYR A 23 1.431 -3.839 -6.691 1.00 0.16 O ATOM 310 CB TYR A 23 -1.484 -2.337 -6.424 1.00 0.13 C ATOM 311 CG TYR A 23 -2.053 -1.417 -7.460 1.00 0.12 C ATOM 312 CD1 TYR A 23 -2.887 -1.946 -8.439 1.00 1.22 C ATOM 313 CD2 TYR A 23 -1.736 -0.050 -7.464 1.00 1.20 C ATOM 314 CE1 TYR A 23 -3.417 -1.121 -9.424 1.00 1.22 C ATOM 315 CE2 TYR A 23 -2.259 0.776 -8.452 1.00 1.20 C ATOM 316 CZ TYR A 23 -3.104 0.246 -9.436 1.00 0.12 C ATOM 317 OH TYR A 23 -3.624 1.066 -10.417 1.00 0.13 O ATOM 0 H TYR A 23 -0.850 -4.580 -5.253 1.00 0.15 H new ATOM 0 HA TYR A 23 -1.437 -3.757 -8.053 1.00 0.14 H new ATOM 0 HB2 TYR A 23 -2.258 -2.630 -5.715 1.00 0.13 H new ATOM 0 HB3 TYR A 23 -0.706 -1.828 -5.855 1.00 0.13 H new ATOM 0 HD1 TYR A 23 -3.123 -3.000 -8.434 1.00 1.22 H new ATOM 0 HD2 TYR A 23 -1.088 0.359 -6.702 1.00 1.20 H new ATOM 0 HE1 TYR A 23 -4.070 -1.532 -10.180 1.00 1.22 H new ATOM 0 HE2 TYR A 23 -2.014 1.828 -8.461 1.00 1.20 H new ATOM 0 HH TYR A 23 -2.894 1.541 -10.867 1.00 0.13 H new ATOM 327 N THR A 24 0.870 -2.490 -8.321 1.00 0.14 N ATOM 328 CA THR A 24 2.283 -2.158 -8.611 1.00 0.14 C ATOM 329 C THR A 24 2.307 -1.006 -9.604 1.00 0.15 C ATOM 330 O THR A 24 1.939 -1.152 -10.752 1.00 0.18 O ATOM 331 CB THR A 24 3.007 -3.366 -9.199 1.00 0.17 C ATOM 332 OG1 THR A 24 2.486 -4.559 -8.629 1.00 0.25 O ATOM 333 CG2 THR A 24 4.495 -3.248 -8.880 1.00 0.30 C ATOM 0 H THR A 24 0.187 -2.025 -8.919 1.00 0.14 H new ATOM 0 HA THR A 24 2.791 -1.875 -7.689 1.00 0.14 H new ATOM 0 HB THR A 24 2.862 -3.398 -10.279 1.00 0.17 H new ATOM 0 HG1 THR A 24 2.547 -4.509 -7.652 1.00 0.25 H new ATOM 0 HG21 THR A 24 5.025 -4.105 -9.295 1.00 0.30 H new ATOM 0 HG22 THR A 24 4.889 -2.331 -9.318 1.00 0.30 H new ATOM 0 HG23 THR A 24 4.635 -3.223 -7.799 1.00 0.30 H new ATOM 341 N ASP A 25 2.721 0.143 -9.167 1.00 0.14 N ATOM 342 CA ASP A 25 2.748 1.313 -10.089 1.00 0.16 C ATOM 343 C ASP A 25 3.862 2.269 -9.670 1.00 0.19 C ATOM 344 O ASP A 25 4.692 1.943 -8.848 1.00 0.24 O ATOM 345 CB ASP A 25 1.401 2.038 -10.019 1.00 0.15 C ATOM 346 CG ASP A 25 0.361 1.261 -10.827 1.00 0.34 C ATOM 347 OD1 ASP A 25 0.751 0.583 -11.763 1.00 1.27 O ATOM 348 OD2 ASP A 25 -0.810 1.357 -10.496 1.00 1.03 O ATOM 0 H ASP A 25 3.042 0.327 -8.216 1.00 0.14 H new ATOM 0 HA ASP A 25 2.930 0.972 -11.108 1.00 0.16 H new ATOM 0 HB2 ASP A 25 1.078 2.128 -8.982 1.00 0.15 H new ATOM 0 HB3 ASP A 25 1.500 3.050 -10.411 1.00 0.15 H new ATOM 353 N ALA A 26 3.881 3.455 -10.215 1.00 0.17 N ATOM 354 CA ALA A 26 4.935 4.431 -9.824 1.00 0.20 C ATOM 355 C ALA A 26 4.748 4.779 -8.346 1.00 0.21 C ATOM 356 O ALA A 26 5.557 5.459 -7.746 1.00 0.20 O ATOM 357 CB ALA A 26 4.803 5.697 -10.672 1.00 0.22 C ATOM 0 H ALA A 26 3.214 3.788 -10.911 1.00 0.17 H new ATOM 0 HA ALA A 26 5.923 4.000 -9.985 1.00 0.20 H new ATOM 0 HB1 ALA A 26 5.576 6.410 -10.384 1.00 0.22 H new ATOM 0 HB2 ALA A 26 4.918 5.443 -11.726 1.00 0.22 H new ATOM 0 HB3 ALA A 26 3.821 6.142 -10.511 1.00 0.22 H new ATOM 363 N SER A 27 3.681 4.307 -7.757 1.00 0.24 N ATOM 364 CA SER A 27 3.423 4.588 -6.323 1.00 0.26 C ATOM 365 C SER A 27 4.109 3.522 -5.477 1.00 0.28 C ATOM 366 O SER A 27 3.970 3.474 -4.273 1.00 0.51 O ATOM 367 CB SER A 27 1.920 4.554 -6.070 1.00 0.21 C ATOM 368 OG SER A 27 1.243 5.105 -7.193 1.00 0.28 O ATOM 0 H SER A 27 2.973 3.734 -8.217 1.00 0.24 H new ATOM 0 HA SER A 27 3.813 5.571 -6.058 1.00 0.26 H new ATOM 0 HB2 SER A 27 1.591 3.529 -5.899 1.00 0.21 H new ATOM 0 HB3 SER A 27 1.678 5.120 -5.171 1.00 0.21 H new ATOM 0 HG SER A 27 0.916 4.380 -7.766 1.00 0.28 H new ATOM 374 N GLY A 28 4.844 2.658 -6.108 1.00 0.38 N ATOM 375 CA GLY A 28 5.536 1.579 -5.357 1.00 0.36 C ATOM 376 C GLY A 28 4.760 0.284 -5.546 1.00 0.37 C ATOM 377 O GLY A 28 4.457 -0.123 -6.651 1.00 0.74 O ATOM 0 H GLY A 28 4.997 2.651 -7.116 1.00 0.38 H new ATOM 0 HA2 GLY A 28 6.559 1.463 -5.716 1.00 0.36 H new ATOM 0 HA3 GLY A 28 5.597 1.833 -4.299 1.00 0.36 H new ATOM 381 N GLN A 29 4.420 -0.353 -4.472 1.00 0.17 N ATOM 382 CA GLN A 29 3.642 -1.610 -4.560 1.00 0.15 C ATOM 383 C GLN A 29 2.463 -1.495 -3.601 1.00 0.13 C ATOM 384 O GLN A 29 2.559 -0.862 -2.571 1.00 0.18 O ATOM 385 CB GLN A 29 4.529 -2.787 -4.158 1.00 0.18 C ATOM 386 CG GLN A 29 5.516 -3.088 -5.287 1.00 0.24 C ATOM 387 CD GLN A 29 6.429 -4.243 -4.872 1.00 0.74 C ATOM 388 OE1 GLN A 29 7.507 -4.024 -4.355 1.00 1.83 O ATOM 389 NE2 GLN A 29 6.042 -5.472 -5.077 1.00 0.52 N ATOM 0 H GLN A 29 4.650 -0.054 -3.524 1.00 0.17 H new ATOM 0 HA GLN A 29 3.287 -1.774 -5.577 1.00 0.15 H new ATOM 0 HB2 GLN A 29 5.069 -2.553 -3.241 1.00 0.18 H new ATOM 0 HB3 GLN A 29 3.916 -3.665 -3.952 1.00 0.18 H new ATOM 0 HG2 GLN A 29 4.976 -3.347 -6.198 1.00 0.24 H new ATOM 0 HG3 GLN A 29 6.111 -2.202 -5.510 1.00 0.24 H new ATOM 0 HE21 GLN A 29 5.137 -5.656 -5.511 1.00 0.52 H new ATOM 0 HE22 GLN A 29 6.644 -6.249 -4.803 1.00 0.52 H new ATOM 398 N TRP A 30 1.345 -2.076 -3.926 1.00 0.11 N ATOM 399 CA TRP A 30 0.180 -1.961 -3.013 1.00 0.10 C ATOM 400 C TRP A 30 -0.330 -3.346 -2.634 1.00 0.10 C ATOM 401 O TRP A 30 0.213 -4.356 -3.027 1.00 0.13 O ATOM 402 CB TRP A 30 -0.974 -1.234 -3.695 1.00 0.11 C ATOM 403 CG TRP A 30 -0.519 -0.035 -4.471 1.00 0.10 C ATOM 404 CD1 TRP A 30 0.609 0.088 -5.228 1.00 0.11 C ATOM 405 CD2 TRP A 30 -1.221 1.220 -4.606 1.00 0.10 C ATOM 406 NE1 TRP A 30 0.641 1.346 -5.773 1.00 0.11 N ATOM 407 CE2 TRP A 30 -0.463 2.076 -5.430 1.00 0.10 C ATOM 408 CE3 TRP A 30 -2.431 1.695 -4.086 1.00 0.12 C ATOM 409 CZ2 TRP A 30 -0.888 3.352 -5.734 1.00 0.12 C ATOM 410 CZ3 TRP A 30 -2.866 2.983 -4.393 1.00 0.14 C ATOM 411 CH2 TRP A 30 -2.094 3.808 -5.217 1.00 0.14 C ATOM 0 H TRP A 30 1.189 -2.620 -4.775 1.00 0.11 H new ATOM 0 HA TRP A 30 0.512 -1.410 -2.133 1.00 0.10 H new ATOM 0 HB2 TRP A 30 -1.488 -1.923 -4.365 1.00 0.11 H new ATOM 0 HB3 TRP A 30 -1.698 -0.922 -2.942 1.00 0.11 H new ATOM 0 HD1 TRP A 30 1.355 -0.679 -5.374 1.00 0.11 H new ATOM 0 HE1 TRP A 30 1.397 1.695 -6.363 1.00 0.11 H new ATOM 0 HE3 TRP A 30 -3.028 1.062 -3.446 1.00 0.12 H new ATOM 0 HZ2 TRP A 30 -0.290 3.990 -6.367 1.00 0.12 H new ATOM 0 HZ3 TRP A 30 -3.802 3.345 -3.993 1.00 0.14 H new ATOM 0 HH2 TRP A 30 -2.437 4.805 -5.453 1.00 0.14 H new ATOM 422 N GLY A 31 -1.401 -3.381 -1.892 1.00 0.09 N ATOM 423 CA GLY A 31 -2.008 -4.676 -1.487 1.00 0.10 C ATOM 424 C GLY A 31 -3.529 -4.529 -1.550 1.00 0.10 C ATOM 425 O GLY A 31 -4.062 -3.451 -1.364 1.00 0.11 O ATOM 0 H GLY A 31 -1.887 -2.554 -1.545 1.00 0.09 H new ATOM 0 HA2 GLY A 31 -1.675 -5.476 -2.149 1.00 0.10 H new ATOM 0 HA3 GLY A 31 -1.693 -4.945 -0.479 1.00 0.10 H new ATOM 429 N VAL A 32 -4.237 -5.590 -1.814 1.00 0.11 N ATOM 430 CA VAL A 32 -5.721 -5.481 -1.887 1.00 0.12 C ATOM 431 C VAL A 32 -6.340 -6.159 -0.669 1.00 0.14 C ATOM 432 O VAL A 32 -5.988 -7.265 -0.309 1.00 0.20 O ATOM 433 CB VAL A 32 -6.231 -6.141 -3.170 1.00 0.13 C ATOM 434 CG1 VAL A 32 -7.729 -6.420 -3.050 1.00 0.14 C ATOM 435 CG2 VAL A 32 -5.999 -5.195 -4.345 1.00 0.13 C ATOM 0 H VAL A 32 -3.857 -6.522 -1.981 1.00 0.11 H new ATOM 0 HA VAL A 32 -6.006 -4.429 -1.897 1.00 0.12 H new ATOM 0 HB VAL A 32 -5.697 -7.078 -3.329 1.00 0.13 H new ATOM 0 HG11 VAL A 32 -8.086 -6.890 -3.966 1.00 0.14 H new ATOM 0 HG12 VAL A 32 -7.909 -7.087 -2.207 1.00 0.14 H new ATOM 0 HG13 VAL A 32 -8.262 -5.483 -2.891 1.00 0.14 H new ATOM 0 HG21 VAL A 32 -6.360 -5.659 -5.263 1.00 0.13 H new ATOM 0 HG22 VAL A 32 -6.537 -4.263 -4.174 1.00 0.13 H new ATOM 0 HG23 VAL A 32 -4.933 -4.986 -4.439 1.00 0.13 H new ATOM 445 N GLN A 33 -7.260 -5.496 -0.031 1.00 0.16 N ATOM 446 CA GLN A 33 -7.910 -6.086 1.172 1.00 0.19 C ATOM 447 C GLN A 33 -9.332 -5.537 1.301 1.00 0.17 C ATOM 448 O GLN A 33 -9.558 -4.347 1.201 1.00 0.19 O ATOM 449 CB GLN A 33 -7.104 -5.716 2.420 1.00 0.30 C ATOM 450 CG GLN A 33 -5.816 -6.542 2.462 1.00 0.77 C ATOM 451 CD GLN A 33 -4.893 -5.992 3.551 1.00 0.73 C ATOM 452 OE1 GLN A 33 -5.266 -5.931 4.706 1.00 1.86 O ATOM 453 NE2 GLN A 33 -3.695 -5.586 3.230 1.00 0.26 N ATOM 0 H GLN A 33 -7.592 -4.567 -0.291 1.00 0.16 H new ATOM 0 HA GLN A 33 -7.946 -7.171 1.072 1.00 0.19 H new ATOM 0 HB2 GLN A 33 -6.866 -4.652 2.409 1.00 0.30 H new ATOM 0 HB3 GLN A 33 -7.696 -5.901 3.316 1.00 0.30 H new ATOM 0 HG2 GLN A 33 -6.048 -7.588 2.662 1.00 0.77 H new ATOM 0 HG3 GLN A 33 -5.316 -6.506 1.494 1.00 0.77 H new ATOM 0 HE21 GLN A 33 -3.382 -5.637 2.261 1.00 0.26 H new ATOM 0 HE22 GLN A 33 -3.072 -5.218 3.949 1.00 0.26 H new ATOM 462 N ASN A 34 -10.292 -6.392 1.519 1.00 0.26 N ATOM 463 CA ASN A 34 -11.696 -5.915 1.651 1.00 0.36 C ATOM 464 C ASN A 34 -12.170 -5.358 0.307 1.00 0.35 C ATOM 465 O ASN A 34 -13.226 -4.765 0.206 1.00 0.46 O ATOM 466 CB ASN A 34 -11.765 -4.816 2.713 1.00 0.41 C ATOM 467 CG ASN A 34 -12.611 -5.297 3.893 1.00 0.98 C ATOM 468 OD1 ASN A 34 -13.334 -6.267 3.781 1.00 1.89 O ATOM 469 ND2 ASN A 34 -12.550 -4.656 5.028 1.00 1.37 N ATOM 0 H ASN A 34 -10.165 -7.400 1.611 1.00 0.26 H new ATOM 0 HA ASN A 34 -12.337 -6.745 1.948 1.00 0.36 H new ATOM 0 HB2 ASN A 34 -10.761 -4.560 3.052 1.00 0.41 H new ATOM 0 HB3 ASN A 34 -12.198 -3.911 2.287 1.00 0.41 H new ATOM 0 HD21 ASN A 34 -13.109 -4.969 5.821 1.00 1.37 H new ATOM 0 HD22 ASN A 34 -11.943 -3.842 5.122 1.00 1.37 H new ATOM 476 N GLY A 35 -11.396 -5.545 -0.727 1.00 0.28 N ATOM 477 CA GLY A 35 -11.800 -5.028 -2.065 1.00 0.30 C ATOM 478 C GLY A 35 -11.445 -3.544 -2.173 1.00 0.27 C ATOM 479 O GLY A 35 -12.041 -2.808 -2.933 1.00 0.39 O ATOM 0 H GLY A 35 -10.501 -6.034 -0.703 1.00 0.28 H new ATOM 0 HA2 GLY A 35 -11.295 -5.591 -2.850 1.00 0.30 H new ATOM 0 HA3 GLY A 35 -12.871 -5.167 -2.211 1.00 0.30 H new ATOM 483 N GLN A 36 -10.478 -3.095 -1.419 1.00 0.16 N ATOM 484 CA GLN A 36 -10.092 -1.658 -1.484 1.00 0.16 C ATOM 485 C GLN A 36 -8.577 -1.535 -1.630 1.00 0.14 C ATOM 486 O GLN A 36 -7.820 -2.280 -1.041 1.00 0.14 O ATOM 487 CB GLN A 36 -10.536 -0.951 -0.207 1.00 0.21 C ATOM 488 CG GLN A 36 -9.947 -1.670 1.007 1.00 0.27 C ATOM 489 CD GLN A 36 -9.876 -0.702 2.190 1.00 0.54 C ATOM 490 OE1 GLN A 36 -9.305 0.364 2.083 1.00 1.23 O ATOM 491 NE2 GLN A 36 -10.437 -1.032 3.321 1.00 1.34 N ATOM 0 H GLN A 36 -9.940 -3.661 -0.762 1.00 0.16 H new ATOM 0 HA GLN A 36 -10.576 -1.197 -2.345 1.00 0.16 H new ATOM 0 HB2 GLN A 36 -10.208 0.088 -0.222 1.00 0.21 H new ATOM 0 HB3 GLN A 36 -11.624 -0.941 -0.144 1.00 0.21 H new ATOM 0 HG2 GLN A 36 -10.562 -2.532 1.266 1.00 0.27 H new ATOM 0 HG3 GLN A 36 -8.952 -2.047 0.772 1.00 0.27 H new ATOM 0 HE21 GLN A 36 -10.917 -1.928 3.410 1.00 1.34 H new ATOM 0 HE22 GLN A 36 -10.396 -0.394 4.116 1.00 1.34 H new ATOM 500 N TRP A 37 -8.134 -0.599 -2.419 1.00 0.13 N ATOM 501 CA TRP A 37 -6.683 -0.410 -2.628 1.00 0.12 C ATOM 502 C TRP A 37 -6.029 0.290 -1.442 1.00 0.13 C ATOM 503 O TRP A 37 -6.547 1.246 -0.898 1.00 0.17 O ATOM 504 CB TRP A 37 -6.511 0.435 -3.872 1.00 0.12 C ATOM 505 CG TRP A 37 -6.314 -0.448 -5.031 1.00 0.11 C ATOM 506 CD1 TRP A 37 -6.913 -0.268 -6.198 1.00 0.12 C ATOM 507 CD2 TRP A 37 -5.470 -1.621 -5.163 1.00 0.11 C ATOM 508 NE1 TRP A 37 -6.513 -1.248 -7.067 1.00 0.13 N ATOM 509 CE2 TRP A 37 -5.615 -2.120 -6.475 1.00 0.12 C ATOM 510 CE3 TRP A 37 -4.604 -2.296 -4.285 1.00 0.11 C ATOM 511 CZ2 TRP A 37 -4.921 -3.254 -6.903 1.00 0.13 C ATOM 512 CZ3 TRP A 37 -3.907 -3.431 -4.713 1.00 0.12 C ATOM 513 CH2 TRP A 37 -4.065 -3.909 -6.018 1.00 0.13 C ATOM 0 H TRP A 37 -8.729 0.050 -2.933 1.00 0.13 H new ATOM 0 HA TRP A 37 -6.203 -1.383 -2.735 1.00 0.12 H new ATOM 0 HB2 TRP A 37 -7.388 1.064 -4.023 1.00 0.12 H new ATOM 0 HB3 TRP A 37 -5.656 1.102 -3.758 1.00 0.12 H new ATOM 0 HD1 TRP A 37 -7.608 0.526 -6.428 1.00 0.12 H new ATOM 0 HE1 TRP A 37 -6.837 -1.326 -8.031 1.00 0.13 H new ATOM 0 HE3 TRP A 37 -4.476 -1.936 -3.275 1.00 0.11 H new ATOM 0 HZ2 TRP A 37 -5.046 -3.621 -7.911 1.00 0.13 H new ATOM 0 HZ3 TRP A 37 -3.243 -3.941 -4.031 1.00 0.12 H new ATOM 0 HH2 TRP A 37 -3.524 -4.786 -6.341 1.00 0.13 H new ATOM 524 N CYS A 38 -4.874 -0.175 -1.058 1.00 0.12 N ATOM 525 CA CYS A 38 -4.147 0.458 0.069 1.00 0.14 C ATOM 526 C CYS A 38 -2.687 0.652 -0.345 1.00 0.14 C ATOM 527 O CYS A 38 -2.129 -0.141 -1.075 1.00 0.15 O ATOM 528 CB CYS A 38 -4.225 -0.439 1.301 1.00 0.14 C ATOM 529 SG CYS A 38 -3.524 -2.058 0.912 1.00 0.14 S ATOM 0 H CYS A 38 -4.401 -0.973 -1.482 1.00 0.12 H new ATOM 0 HA CYS A 38 -4.595 1.422 0.311 1.00 0.14 H new ATOM 0 HB2 CYS A 38 -3.682 0.015 2.130 1.00 0.14 H new ATOM 0 HB3 CYS A 38 -5.262 -0.547 1.621 1.00 0.14 H new ATOM 534 N GLY A 39 -2.072 1.708 0.099 1.00 0.19 N ATOM 535 CA GLY A 39 -0.654 1.966 -0.286 1.00 0.19 C ATOM 536 C GLY A 39 0.294 1.196 0.630 1.00 0.20 C ATOM 537 O GLY A 39 0.278 1.356 1.835 1.00 0.25 O ATOM 0 H GLY A 39 -2.488 2.408 0.714 1.00 0.19 H new ATOM 0 HA2 GLY A 39 -0.492 1.668 -1.322 1.00 0.19 H new ATOM 0 HA3 GLY A 39 -0.442 3.033 -0.225 1.00 0.19 H new ATOM 541 N ILE A 40 1.131 0.369 0.066 1.00 0.21 N ATOM 542 CA ILE A 40 2.090 -0.401 0.900 1.00 0.23 C ATOM 543 C ILE A 40 3.376 0.409 1.051 1.00 0.20 C ATOM 544 O ILE A 40 4.049 0.713 0.086 1.00 0.37 O ATOM 545 CB ILE A 40 2.395 -1.736 0.223 1.00 0.30 C ATOM 546 CG1 ILE A 40 1.183 -2.654 0.369 1.00 0.42 C ATOM 547 CG2 ILE A 40 3.618 -2.389 0.875 1.00 0.28 C ATOM 548 CD1 ILE A 40 1.590 -4.087 0.044 1.00 0.20 C ATOM 0 H ILE A 40 1.190 0.195 -0.937 1.00 0.21 H new ATOM 0 HA ILE A 40 1.660 -0.591 1.883 1.00 0.23 H new ATOM 0 HB ILE A 40 2.608 -1.568 -0.833 1.00 0.30 H new ATOM 0 HG12 ILE A 40 0.790 -2.597 1.384 1.00 0.42 H new ATOM 0 HG13 ILE A 40 0.385 -2.330 -0.300 1.00 0.42 H new ATOM 0 HG21 ILE A 40 3.827 -3.340 0.385 1.00 0.28 H new ATOM 0 HG22 ILE A 40 4.480 -1.730 0.772 1.00 0.28 H new ATOM 0 HG23 ILE A 40 3.418 -2.562 1.932 1.00 0.28 H new ATOM 0 HD11 ILE A 40 0.726 -4.743 0.148 1.00 0.20 H new ATOM 0 HD12 ILE A 40 1.962 -4.136 -0.979 1.00 0.20 H new ATOM 0 HD13 ILE A 40 2.373 -4.407 0.731 1.00 0.20 H new ATOM 560 N ASP A 41 3.719 0.760 2.255 1.00 0.19 N ATOM 561 CA ASP A 41 4.960 1.554 2.473 1.00 0.20 C ATOM 562 C ASP A 41 5.832 0.852 3.512 1.00 0.18 C ATOM 563 O ASP A 41 5.354 0.400 4.533 1.00 0.19 O ATOM 564 CB ASP A 41 4.592 2.952 2.975 1.00 0.22 C ATOM 565 CG ASP A 41 5.860 3.691 3.406 1.00 0.49 C ATOM 566 OD1 ASP A 41 6.865 3.548 2.728 1.00 1.18 O ATOM 567 OD2 ASP A 41 5.805 4.386 4.407 1.00 1.27 O ATOM 0 H ASP A 41 3.195 0.532 3.100 1.00 0.19 H new ATOM 0 HA ASP A 41 5.508 1.640 1.534 1.00 0.20 H new ATOM 0 HB2 ASP A 41 4.083 3.510 2.189 1.00 0.22 H new ATOM 0 HB3 ASP A 41 3.899 2.878 3.813 1.00 0.22 H new ATOM 572 N TYR A 42 7.108 0.754 3.262 1.00 0.19 N ATOM 573 CA TYR A 42 8.004 0.084 4.228 1.00 0.24 C ATOM 574 C TYR A 42 8.183 0.972 5.460 1.00 0.25 C ATOM 575 O TYR A 42 8.491 0.502 6.537 1.00 0.36 O ATOM 576 CB TYR A 42 9.345 -0.152 3.549 1.00 0.28 C ATOM 577 CG TYR A 42 9.338 -1.504 2.886 1.00 0.34 C ATOM 578 CD1 TYR A 42 9.102 -2.652 3.650 1.00 1.21 C ATOM 579 CD2 TYR A 42 9.566 -1.611 1.511 1.00 1.31 C ATOM 580 CE1 TYR A 42 9.095 -3.908 3.039 1.00 1.23 C ATOM 581 CE2 TYR A 42 9.559 -2.869 0.898 1.00 1.34 C ATOM 582 CZ TYR A 42 9.323 -4.019 1.662 1.00 0.50 C ATOM 583 OH TYR A 42 9.316 -5.259 1.057 1.00 0.58 O ATOM 0 H TYR A 42 7.565 1.113 2.424 1.00 0.19 H new ATOM 0 HA TYR A 42 7.579 -0.868 4.547 1.00 0.24 H new ATOM 0 HB2 TYR A 42 9.533 0.627 2.810 1.00 0.28 H new ATOM 0 HB3 TYR A 42 10.151 -0.098 4.281 1.00 0.28 H new ATOM 0 HD1 TYR A 42 8.925 -2.567 4.712 1.00 1.21 H new ATOM 0 HD2 TYR A 42 9.747 -0.724 0.922 1.00 1.31 H new ATOM 0 HE1 TYR A 42 8.914 -4.794 3.629 1.00 1.23 H new ATOM 0 HE2 TYR A 42 9.736 -2.953 -0.164 1.00 1.34 H new ATOM 0 HH TYR A 42 9.490 -5.156 0.098 1.00 0.58 H new ATOM 593 N SER A 43 7.981 2.252 5.312 1.00 0.23 N ATOM 594 CA SER A 43 8.127 3.169 6.476 1.00 0.28 C ATOM 595 C SER A 43 6.775 3.293 7.182 1.00 0.30 C ATOM 596 O SER A 43 6.682 3.784 8.290 1.00 0.44 O ATOM 597 CB SER A 43 8.579 4.546 5.990 1.00 0.29 C ATOM 598 OG SER A 43 9.999 4.582 5.937 1.00 1.12 O ATOM 0 H SER A 43 7.721 2.702 4.435 1.00 0.23 H new ATOM 0 HA SER A 43 8.870 2.772 7.168 1.00 0.28 H new ATOM 0 HB2 SER A 43 8.161 4.752 5.004 1.00 0.29 H new ATOM 0 HB3 SER A 43 8.209 5.321 6.661 1.00 0.29 H new ATOM 0 HG SER A 43 10.292 5.463 5.624 1.00 1.12 H new ATOM 604 N TYR A 44 5.727 2.848 6.545 1.00 0.21 N ATOM 605 CA TYR A 44 4.378 2.932 7.165 1.00 0.25 C ATOM 606 C TYR A 44 4.264 1.883 8.276 1.00 0.34 C ATOM 607 O TYR A 44 5.069 0.978 8.373 1.00 0.68 O ATOM 608 CB TYR A 44 3.322 2.667 6.088 1.00 0.23 C ATOM 609 CG TYR A 44 2.049 2.170 6.725 1.00 0.26 C ATOM 610 CD1 TYR A 44 1.081 3.081 7.162 1.00 1.19 C ATOM 611 CD2 TYR A 44 1.838 0.796 6.877 1.00 1.25 C ATOM 612 CE1 TYR A 44 -0.100 2.616 7.751 1.00 1.20 C ATOM 613 CE2 TYR A 44 0.658 0.331 7.466 1.00 1.27 C ATOM 614 CZ TYR A 44 -0.312 1.241 7.904 1.00 0.36 C ATOM 615 OH TYR A 44 -1.476 0.782 8.485 1.00 0.42 O ATOM 0 H TYR A 44 5.749 2.428 5.616 1.00 0.21 H new ATOM 0 HA TYR A 44 4.223 3.922 7.593 1.00 0.25 H new ATOM 0 HB2 TYR A 44 3.125 3.581 5.527 1.00 0.23 H new ATOM 0 HB3 TYR A 44 3.694 1.930 5.376 1.00 0.23 H new ATOM 0 HD1 TYR A 44 1.245 4.142 7.045 1.00 1.19 H new ATOM 0 HD2 TYR A 44 2.586 0.094 6.540 1.00 1.25 H new ATOM 0 HE1 TYR A 44 -0.848 3.318 8.088 1.00 1.20 H new ATOM 0 HE2 TYR A 44 0.495 -0.730 7.583 1.00 1.27 H new ATOM 0 HH TYR A 44 -2.000 0.288 7.821 1.00 0.42 H new ATOM 625 N GLY A 45 3.270 1.999 9.114 1.00 0.97 N ATOM 626 CA GLY A 45 3.107 1.009 10.216 1.00 1.15 C ATOM 627 C GLY A 45 3.967 1.425 11.410 1.00 1.62 C ATOM 628 O GLY A 45 4.305 0.620 12.255 1.00 2.06 O ATOM 0 H GLY A 45 2.565 2.735 9.083 1.00 0.97 H new ATOM 0 HA2 GLY A 45 2.060 0.949 10.513 1.00 1.15 H new ATOM 0 HA3 GLY A 45 3.399 0.016 9.873 1.00 1.15 H new ATOM 632 N GLN A 46 4.324 2.678 11.489 1.00 1.98 N ATOM 633 CA GLN A 46 5.162 3.144 12.629 1.00 2.80 C ATOM 634 C GLN A 46 4.299 3.954 13.599 1.00 3.42 C ATOM 635 O GLN A 46 3.664 4.894 13.151 1.00 4.00 O ATOM 636 CB GLN A 46 6.298 4.022 12.102 1.00 3.28 C ATOM 637 CG GLN A 46 7.548 3.808 12.958 1.00 3.74 C ATOM 638 CD GLN A 46 8.306 5.130 13.094 1.00 4.53 C ATOM 639 OE1 GLN A 46 8.663 5.529 14.185 1.00 4.81 O ATOM 640 NE2 GLN A 46 8.568 5.831 12.025 1.00 5.26 N ATOM 641 OXT GLN A 46 4.288 3.620 14.772 1.00 3.79 O ATOM 0 H GLN A 46 4.071 3.399 10.813 1.00 1.98 H new ATOM 0 HA GLN A 46 5.581 2.282 13.148 1.00 2.80 H new ATOM 0 HB2 GLN A 46 6.510 3.775 11.062 1.00 3.28 H new ATOM 0 HB3 GLN A 46 6.003 5.071 12.127 1.00 3.28 H new ATOM 0 HG2 GLN A 46 7.268 3.434 13.943 1.00 3.74 H new ATOM 0 HG3 GLN A 46 8.189 3.054 12.502 1.00 3.74 H new ATOM 0 HE21 GLN A 46 8.268 5.496 11.109 1.00 5.26 H new ATOM 0 HE22 GLN A 46 9.072 6.714 12.105 1.00 5.26 H new TER 650 GLN A 46 CONECT 29 160 CONECT 160 29 CONECT 170 529 CONECT 529 170 END