USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 307 hydrogens (0 hets) HEADER IGG BINDING DOMAIN 09-JUL-97 1ZDB TITLE PHAGE-SELECTED MINI PROTEIN A DOMAIN, Z38, NMR, MINIMIZED TITLE 2 MEAN STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: MINI PROTEIN A DOMAIN, Z38; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 OTHER_DETAILS: MINIMIZED, TWO-HELIX, IGG-BINDING VARIANT COMPND 6 OF PROTEIN A SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; SOURCE 3 ORGANISM_TAXID: 32630 KEYWDS IGG BINDING DOMAIN, PROTEIN A MIMIC EXPDTA SOLUTION NMR AUTHOR M.A.STAROVASNIK REVDAT 2 24-FEB-09 1ZDB 1 VERSN REVDAT 1 17-SEP-97 1ZDB 0 JRNL AUTH M.A.STAROVASNIK,A.C.BRAISTED,J.A.WELLS JRNL TITL STRUCTURAL MIMICRY OF A NATIVE PROTEIN BY A JRNL TITL 2 MINIMIZED BINDING DOMAIN. JRNL REF PROC.NATL.ACAD.SCI.USA V. 94 10080 1997 JRNL REFN ISSN 0027-8424 JRNL PMID 9294166 JRNL DOI 10.1073/PNAS.94.19.10080 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DGII REMARK 3 AUTHORS : HAVEL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1ZDB COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 281 REMARK 210 PH : 5.1 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : IN H2O: NOESY, TOCSY, COSY; REMARK 210 IN D2O: NOESY, COSY-35, 2Q REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : AMX500 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DGII, DISCOVER REMARK 210 METHOD USED : METRIX MATRIX DISTANCE REMARK 210 GEOMETRY FOLLOWED BY REMARK 210 RESTRAINED MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 56 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST RESTRAINT VIOLATION REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: 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 ALA A 3 -69.30 -179.89 REMARK 500 GLN A 4 82.48 55.09 REMARK 500 SER A 5 -107.70 -88.61 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 PHE A 14 0.09 SIDE_CHAIN 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 ALA A 1 123.9 ALPHA-CARBON REMARK 500 ALA A 3 121.7 ALPHA-CARBON REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1ZDA RELATED DB: PDB DBREF 1ZDB A 1 38 PDB 1ZDB 1ZDB 1 38 SEQRES 1 A 38 ALA VAL ALA GLN SER PHE ASN MET GLN GLN GLN ARG ARG SEQRES 2 A 38 PHE TYR GLU ALA LEU HIS ASP PRO ASN LEU ASN GLU GLU SEQRES 3 A 38 GLN ARG ASN ALA LYS ILE LYS SER ILE ARG ASP ASP HELIX 1 H1 MET A 8 LEU A 18 1 11 HELIX 2 H2 GLU A 25 ASP A 38 1 14 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 ASN : amide:sc= 0.114 K(o=0.61,f=-7.1!) USER MOD Set 1.2: A 27 GLN : amide:sc= 0.495 K(o=0.61,f=-5.9!) USER MOD Set 2.1: A 4 GLN : amide:sc= 0.203 K(o=0.8,f=0.21) USER MOD Set 2.2: A 7 ASN : amide:sc= 0.6 K(o=0.8,f=-2.6) USER MOD Single : A 1 ALA N :NH3+ -135:sc= 0.0538 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 176:sc= 0 (180deg=-0.0365) USER MOD Single : A 9 GLN : amide:sc= 0.525 K(o=0.53,f=-4.6!) USER MOD Single : A 10 GLN : amide:sc= -0.552 X(o=-0.55,f=-0.15) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.46 X(o=-0.46,f=-0.48) USER MOD Single : A 22 ASN : amide:sc= 0.765 K(o=0.76,f=0) USER MOD Single : A 29 ASN : amide:sc= 0.837 K(o=0.84,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0397) USER MOD Single : A 34 SER OG : rot 78:sc= 0.86 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.083 13.112 1.109 1.00 0.00 N ATOM 2 CA ALA A 1 2.925 13.630 -0.267 1.00 0.00 C ATOM 3 C ALA A 1 2.221 14.988 -0.282 1.00 0.00 C ATOM 4 O ALA A 1 2.244 15.706 0.715 1.00 0.00 O ATOM 5 CB ALA A 1 4.279 13.716 -0.978 1.00 0.00 C ATOM 0 H1 ALA A 1 4.048 12.743 1.233 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.916 13.880 1.790 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.397 12.348 1.273 1.00 0.00 H new ATOM 0 HA ALA A 1 2.295 12.925 -0.809 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.136 14.100 -1.988 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.938 14.386 -0.426 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.728 12.724 -1.027 1.00 0.00 H new ATOM 13 N VAL A 2 1.593 15.327 -1.415 1.00 0.00 N ATOM 14 CA VAL A 2 0.862 16.579 -1.592 1.00 0.00 C ATOM 15 C VAL A 2 -0.359 16.682 -0.672 1.00 0.00 C ATOM 16 O VAL A 2 -0.797 17.784 -0.348 1.00 0.00 O ATOM 17 CB VAL A 2 0.483 16.787 -3.070 1.00 0.00 C ATOM 18 CG1 VAL A 2 1.737 16.862 -3.950 1.00 0.00 C ATOM 19 CG2 VAL A 2 -0.460 15.698 -3.602 1.00 0.00 C ATOM 0 H VAL A 2 1.581 14.730 -2.242 1.00 0.00 H new ATOM 0 HA VAL A 2 1.532 17.387 -1.298 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.053 17.735 -3.117 1.00 0.00 H new ATOM 0 HG11 VAL A 2 1.444 17.009 -4.989 1.00 0.00 H new ATOM 0 HG12 VAL A 2 2.359 17.697 -3.627 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.301 15.933 -3.860 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -0.692 15.897 -4.648 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.023 14.725 -3.517 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.381 15.698 -3.019 1.00 0.00 H new ATOM 29 N ALA A 3 -0.896 15.528 -0.271 1.00 0.00 N ATOM 30 CA ALA A 3 -1.993 15.363 0.673 1.00 0.00 C ATOM 31 C ALA A 3 -2.256 13.864 0.820 1.00 0.00 C ATOM 32 O ALA A 3 -1.978 13.277 1.864 1.00 0.00 O ATOM 33 CB ALA A 3 -1.647 16.000 2.028 1.00 0.00 C ATOM 0 H ALA A 3 -0.553 14.633 -0.620 1.00 0.00 H new ATOM 0 HA ALA A 3 -2.888 15.866 0.307 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.481 15.865 2.717 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.757 15.523 2.437 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.458 17.065 1.892 1.00 0.00 H new ATOM 39 N GLN A 4 -2.782 13.258 -0.253 1.00 0.00 N ATOM 40 CA GLN A 4 -3.083 11.840 -0.367 1.00 0.00 C ATOM 41 C GLN A 4 -3.999 11.361 0.760 1.00 0.00 C ATOM 42 O GLN A 4 -3.534 10.793 1.746 1.00 0.00 O ATOM 43 CB GLN A 4 -1.784 11.028 -0.505 1.00 0.00 C ATOM 44 CG GLN A 4 -2.006 9.513 -0.615 1.00 0.00 C ATOM 45 CD GLN A 4 -3.087 9.135 -1.626 1.00 0.00 C ATOM 46 OE1 GLN A 4 -2.859 9.193 -2.831 1.00 0.00 O ATOM 47 NE2 GLN A 4 -4.269 8.745 -1.142 1.00 0.00 N ATOM 0 H GLN A 4 -3.017 13.775 -1.100 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.653 11.671 -1.281 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -1.245 11.371 -1.388 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.147 11.230 0.356 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.069 9.035 -0.899 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -2.280 9.120 0.364 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.421 8.710 -0.134 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -5.020 8.483 -1.780 1.00 0.00 H new ATOM 56 N SER A 5 -5.365 11.555 0.644 1.00 0.00 N ATOM 57 CA SER A 5 -6.302 11.038 1.627 1.00 0.00 C ATOM 58 C SER A 5 -6.684 9.622 1.200 1.00 0.00 C ATOM 59 O SER A 5 -5.863 8.712 1.312 1.00 0.00 O ATOM 60 CB SER A 5 -7.480 12.006 1.794 1.00 0.00 C ATOM 61 OG SER A 5 -7.016 13.239 2.303 1.00 0.00 O ATOM 0 H SER A 5 -5.802 12.064 -0.124 1.00 0.00 H new ATOM 0 HA SER A 5 -5.863 10.968 2.622 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.975 12.161 0.835 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.221 11.579 2.470 1.00 0.00 H new ATOM 0 HG SER A 5 -7.771 13.855 2.407 1.00 0.00 H new ATOM 67 N PHE A 6 -7.913 9.431 0.712 1.00 0.00 N ATOM 68 CA PHE A 6 -8.455 8.123 0.346 1.00 0.00 C ATOM 69 C PHE A 6 -8.491 7.934 -1.170 1.00 0.00 C ATOM 70 O PHE A 6 -9.281 7.142 -1.675 1.00 0.00 O ATOM 71 CB PHE A 6 -9.854 7.971 0.961 1.00 0.00 C ATOM 72 CG PHE A 6 -9.957 8.280 2.446 1.00 0.00 C ATOM 73 CD1 PHE A 6 -8.856 8.084 3.303 1.00 0.00 C ATOM 74 CD2 PHE A 6 -11.163 8.781 2.968 1.00 0.00 C ATOM 75 CE1 PHE A 6 -8.958 8.402 4.668 1.00 0.00 C ATOM 76 CE2 PHE A 6 -11.263 9.104 4.333 1.00 0.00 C ATOM 77 CZ PHE A 6 -10.161 8.915 5.183 1.00 0.00 C ATOM 0 H PHE A 6 -8.570 10.196 0.558 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.802 7.345 0.741 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.540 8.626 0.424 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.194 6.949 0.797 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.931 7.688 2.910 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.015 8.918 2.319 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.112 8.252 5.322 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -12.188 9.498 4.728 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.238 9.164 6.231 1.00 0.00 H new ATOM 87 N ASN A 7 -7.641 8.663 -1.897 1.00 0.00 N ATOM 88 CA ASN A 7 -7.599 8.688 -3.357 1.00 0.00 C ATOM 89 C ASN A 7 -7.341 7.295 -3.936 1.00 0.00 C ATOM 90 O ASN A 7 -7.969 6.908 -4.918 1.00 0.00 O ATOM 91 CB ASN A 7 -6.538 9.687 -3.840 1.00 0.00 C ATOM 92 CG ASN A 7 -6.707 11.047 -3.168 1.00 0.00 C ATOM 93 OD1 ASN A 7 -6.087 11.306 -2.140 1.00 0.00 O ATOM 94 ND2 ASN A 7 -7.551 11.910 -3.732 1.00 0.00 N ATOM 0 H ASN A 7 -6.942 9.271 -1.470 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.575 9.013 -3.717 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -5.543 9.295 -3.627 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.610 9.802 -4.921 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.702 12.826 -3.309 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.046 11.655 -4.586 1.00 0.00 H new ATOM 101 N MET A 8 -6.420 6.545 -3.319 1.00 0.00 N ATOM 102 CA MET A 8 -6.036 5.203 -3.738 1.00 0.00 C ATOM 103 C MET A 8 -7.207 4.224 -3.614 1.00 0.00 C ATOM 104 O MET A 8 -7.411 3.397 -4.499 1.00 0.00 O ATOM 105 CB MET A 8 -4.839 4.732 -2.902 1.00 0.00 C ATOM 106 CG MET A 8 -3.585 5.564 -3.199 1.00 0.00 C ATOM 107 SD MET A 8 -2.176 5.263 -2.097 1.00 0.00 S ATOM 108 CE MET A 8 -1.778 3.550 -2.532 1.00 0.00 C ATOM 0 H MET A 8 -5.912 6.868 -2.495 1.00 0.00 H new ATOM 0 HA MET A 8 -5.751 5.232 -4.790 1.00 0.00 H new ATOM 0 HB2 MET A 8 -5.083 4.805 -1.842 1.00 0.00 H new ATOM 0 HB3 MET A 8 -4.638 3.681 -3.112 1.00 0.00 H new ATOM 0 HG2 MET A 8 -3.272 5.366 -4.224 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.849 6.620 -3.145 1.00 0.00 H new ATOM 0 HE1 MET A 8 -0.885 3.235 -1.992 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.613 2.903 -2.262 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.596 3.480 -3.604 1.00 0.00 H new ATOM 118 N GLN A 9 -7.981 4.317 -2.526 1.00 0.00 N ATOM 119 CA GLN A 9 -9.176 3.506 -2.328 1.00 0.00 C ATOM 120 C GLN A 9 -10.246 3.908 -3.348 1.00 0.00 C ATOM 121 O GLN A 9 -10.847 3.055 -3.999 1.00 0.00 O ATOM 122 CB GLN A 9 -9.682 3.695 -0.891 1.00 0.00 C ATOM 123 CG GLN A 9 -10.794 2.696 -0.553 1.00 0.00 C ATOM 124 CD GLN A 9 -11.500 3.071 0.745 1.00 0.00 C ATOM 125 OE1 GLN A 9 -12.658 3.482 0.723 1.00 0.00 O ATOM 126 NE2 GLN A 9 -10.808 2.935 1.877 1.00 0.00 N ATOM 0 H GLN A 9 -7.790 4.961 -1.758 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.943 2.452 -2.478 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -8.854 3.570 -0.193 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.054 4.712 -0.766 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -11.518 2.665 -1.367 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -10.372 1.695 -0.464 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -9.849 2.590 1.850 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -11.238 3.176 2.770 1.00 0.00 H new ATOM 135 N GLN A 10 -10.467 5.220 -3.476 1.00 0.00 N ATOM 136 CA GLN A 10 -11.433 5.826 -4.377 1.00 0.00 C ATOM 137 C GLN A 10 -11.130 5.556 -5.854 1.00 0.00 C ATOM 138 O GLN A 10 -12.038 5.692 -6.666 1.00 0.00 O ATOM 139 CB GLN A 10 -11.501 7.331 -4.101 1.00 0.00 C ATOM 140 CG GLN A 10 -12.274 7.634 -2.809 1.00 0.00 C ATOM 141 CD GLN A 10 -12.215 9.116 -2.444 1.00 0.00 C ATOM 142 OE1 GLN A 10 -13.245 9.776 -2.334 1.00 0.00 O ATOM 143 NE2 GLN A 10 -11.002 9.633 -2.254 1.00 0.00 N ATOM 0 H GLN A 10 -9.953 5.911 -2.929 1.00 0.00 H new ATOM 0 HA GLN A 10 -12.401 5.365 -4.183 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -10.491 7.734 -4.024 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -11.982 7.834 -4.940 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.314 7.331 -2.929 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -11.861 7.042 -1.992 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -10.175 9.045 -2.357 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -10.900 10.617 -2.006 1.00 0.00 H new ATOM 152 N GLN A 11 -9.892 5.178 -6.201 1.00 0.00 N ATOM 153 CA GLN A 11 -9.423 4.872 -7.553 1.00 0.00 C ATOM 154 C GLN A 11 -10.404 4.010 -8.368 1.00 0.00 C ATOM 155 O GLN A 11 -10.479 4.165 -9.584 1.00 0.00 O ATOM 156 CB GLN A 11 -8.063 4.173 -7.440 1.00 0.00 C ATOM 157 CG GLN A 11 -7.363 4.011 -8.793 1.00 0.00 C ATOM 158 CD GLN A 11 -5.977 3.395 -8.626 1.00 0.00 C ATOM 159 OE1 GLN A 11 -4.968 4.054 -8.865 1.00 0.00 O ATOM 160 NE2 GLN A 11 -5.921 2.126 -8.216 1.00 0.00 N ATOM 0 H GLN A 11 -9.153 5.073 -5.506 1.00 0.00 H new ATOM 0 HA GLN A 11 -9.341 5.812 -8.099 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.421 4.745 -6.770 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -8.201 3.191 -6.988 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -7.968 3.381 -9.445 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.276 4.983 -9.279 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.782 1.612 -8.028 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.017 1.670 -8.091 1.00 0.00 H new ATOM 169 N ARG A 12 -11.152 3.103 -7.725 1.00 0.00 N ATOM 170 CA ARG A 12 -12.109 2.244 -8.413 1.00 0.00 C ATOM 171 C ARG A 12 -13.417 2.974 -8.736 1.00 0.00 C ATOM 172 O ARG A 12 -13.936 2.826 -9.840 1.00 0.00 O ATOM 173 CB ARG A 12 -12.356 0.959 -7.614 1.00 0.00 C ATOM 174 CG ARG A 12 -11.074 0.148 -7.356 1.00 0.00 C ATOM 175 CD ARG A 12 -10.214 -0.070 -8.610 1.00 0.00 C ATOM 176 NE ARG A 12 -11.008 -0.597 -9.731 1.00 0.00 N ATOM 177 CZ ARG A 12 -10.836 -0.306 -11.033 1.00 0.00 C ATOM 178 NH1 ARG A 12 -9.853 0.505 -11.449 1.00 0.00 N ATOM 179 NH2 ARG A 12 -11.667 -0.841 -11.938 1.00 0.00 N ATOM 0 H ARG A 12 -11.107 2.949 -6.718 1.00 0.00 H new ATOM 0 HA ARG A 12 -11.670 1.966 -9.371 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -12.814 1.216 -6.659 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -13.070 0.336 -8.153 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -10.477 0.661 -6.602 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -11.347 -0.822 -6.941 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -9.752 0.873 -8.903 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -9.405 -0.763 -8.380 1.00 0.00 H new ATOM 0 HE ARG A 12 -11.761 -1.245 -9.499 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.212 0.919 -10.772 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.746 0.708 -12.443 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -12.419 -1.461 -11.636 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -11.548 -0.628 -12.928 1.00 0.00 H new ATOM 193 N ARG A 13 -13.949 3.767 -7.798 1.00 0.00 N ATOM 194 CA ARG A 13 -15.122 4.605 -8.040 1.00 0.00 C ATOM 195 C ARG A 13 -14.784 5.722 -9.038 1.00 0.00 C ATOM 196 O ARG A 13 -15.633 6.147 -9.817 1.00 0.00 O ATOM 197 CB ARG A 13 -15.645 5.198 -6.722 1.00 0.00 C ATOM 198 CG ARG A 13 -16.371 4.171 -5.835 1.00 0.00 C ATOM 199 CD ARG A 13 -15.456 3.327 -4.940 1.00 0.00 C ATOM 200 NE ARG A 13 -14.812 4.145 -3.903 1.00 0.00 N ATOM 201 CZ ARG A 13 -14.203 3.654 -2.810 1.00 0.00 C ATOM 202 NH1 ARG A 13 -14.046 2.333 -2.646 1.00 0.00 N ATOM 203 NH2 ARG A 13 -13.752 4.494 -1.868 1.00 0.00 N ATOM 0 H ARG A 13 -13.576 3.843 -6.852 1.00 0.00 H new ATOM 0 HA ARG A 13 -15.908 3.983 -8.470 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -14.809 5.621 -6.165 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -16.326 6.019 -6.947 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -17.085 4.699 -5.203 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -16.946 3.502 -6.475 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -16.037 2.533 -4.470 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -14.693 2.845 -5.550 1.00 0.00 H new ATOM 0 HE ARG A 13 -14.828 5.158 -4.021 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -14.391 1.686 -3.356 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.582 1.974 -1.812 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.872 5.500 -1.983 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.289 4.127 -1.037 1.00 0.00 H new ATOM 217 N PHE A 14 -13.532 6.182 -9.004 1.00 0.00 N ATOM 218 CA PHE A 14 -12.937 7.167 -9.889 1.00 0.00 C ATOM 219 C PHE A 14 -12.892 6.621 -11.318 1.00 0.00 C ATOM 220 O PHE A 14 -13.378 7.267 -12.245 1.00 0.00 O ATOM 221 CB PHE A 14 -11.533 7.432 -9.339 1.00 0.00 C ATOM 222 CG PHE A 14 -10.722 8.528 -9.979 1.00 0.00 C ATOM 223 CD1 PHE A 14 -11.089 9.867 -9.764 1.00 0.00 C ATOM 224 CD2 PHE A 14 -9.430 8.225 -10.445 1.00 0.00 C ATOM 225 CE1 PHE A 14 -10.187 10.900 -10.058 1.00 0.00 C ATOM 226 CE2 PHE A 14 -8.507 9.253 -10.679 1.00 0.00 C ATOM 227 CZ PHE A 14 -8.890 10.596 -10.511 1.00 0.00 C ATOM 0 H PHE A 14 -12.867 5.849 -8.306 1.00 0.00 H new ATOM 0 HA PHE A 14 -13.513 8.092 -9.927 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.627 7.662 -8.278 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -10.963 6.506 -9.415 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -12.068 10.101 -9.372 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -9.149 7.198 -10.623 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -10.488 11.930 -9.937 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.500 9.014 -10.989 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.192 11.390 -10.729 1.00 0.00 H new ATOM 237 N TYR A 15 -12.323 5.419 -11.480 1.00 0.00 N ATOM 238 CA TYR A 15 -12.295 4.681 -12.735 1.00 0.00 C ATOM 239 C TYR A 15 -13.717 4.477 -13.259 1.00 0.00 C ATOM 240 O TYR A 15 -13.976 4.724 -14.433 1.00 0.00 O ATOM 241 CB TYR A 15 -11.582 3.339 -12.517 1.00 0.00 C ATOM 242 CG TYR A 15 -11.552 2.424 -13.727 1.00 0.00 C ATOM 243 CD1 TYR A 15 -12.638 1.568 -13.991 1.00 0.00 C ATOM 244 CD2 TYR A 15 -10.414 2.381 -14.554 1.00 0.00 C ATOM 245 CE1 TYR A 15 -12.599 0.697 -15.093 1.00 0.00 C ATOM 246 CE2 TYR A 15 -10.359 1.478 -15.629 1.00 0.00 C ATOM 247 CZ TYR A 15 -11.460 0.653 -15.914 1.00 0.00 C ATOM 248 OH TYR A 15 -11.420 -0.185 -16.989 1.00 0.00 O ATOM 0 H TYR A 15 -11.859 4.926 -10.717 1.00 0.00 H new ATOM 0 HA TYR A 15 -11.745 5.249 -13.485 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -10.557 3.536 -12.204 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -12.071 2.814 -11.696 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -13.503 1.581 -13.345 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.582 3.043 -14.362 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.445 0.061 -15.309 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.469 1.418 -16.237 1.00 0.00 H new ATOM 0 HH TYR A 15 -10.560 -0.088 -17.448 1.00 0.00 H new ATOM 258 N GLU A 16 -14.631 4.029 -12.388 1.00 0.00 N ATOM 259 CA GLU A 16 -16.026 3.802 -12.733 1.00 0.00 C ATOM 260 C GLU A 16 -16.641 5.077 -13.309 1.00 0.00 C ATOM 261 O GLU A 16 -17.182 5.042 -14.408 1.00 0.00 O ATOM 262 CB GLU A 16 -16.794 3.301 -11.504 1.00 0.00 C ATOM 263 CG GLU A 16 -18.248 2.949 -11.838 1.00 0.00 C ATOM 264 CD GLU A 16 -18.988 2.474 -10.591 1.00 0.00 C ATOM 265 OE1 GLU A 16 -19.401 3.356 -9.807 1.00 0.00 O ATOM 266 OE2 GLU A 16 -19.123 1.240 -10.441 1.00 0.00 O ATOM 0 H GLU A 16 -14.412 3.814 -11.415 1.00 0.00 H new ATOM 0 HA GLU A 16 -16.091 3.032 -13.501 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -16.293 2.423 -11.097 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -16.776 4.067 -10.728 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -18.752 3.821 -12.256 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -18.273 2.170 -12.600 1.00 0.00 H new ATOM 273 N ALA A 17 -16.549 6.195 -12.581 1.00 0.00 N ATOM 274 CA ALA A 17 -17.077 7.484 -13.008 1.00 0.00 C ATOM 275 C ALA A 17 -16.546 7.875 -14.387 1.00 0.00 C ATOM 276 O ALA A 17 -17.330 8.189 -15.281 1.00 0.00 O ATOM 277 CB ALA A 17 -16.713 8.550 -11.971 1.00 0.00 C ATOM 0 H ALA A 17 -16.098 6.225 -11.666 1.00 0.00 H new ATOM 0 HA ALA A 17 -18.161 7.407 -13.086 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -17.107 9.516 -12.288 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -17.144 8.281 -11.006 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -15.629 8.613 -11.879 1.00 0.00 H new ATOM 283 N LEU A 18 -15.217 7.850 -14.542 1.00 0.00 N ATOM 284 CA LEU A 18 -14.521 8.231 -15.761 1.00 0.00 C ATOM 285 C LEU A 18 -14.989 7.399 -16.961 1.00 0.00 C ATOM 286 O LEU A 18 -15.382 7.960 -17.982 1.00 0.00 O ATOM 287 CB LEU A 18 -13.008 8.111 -15.518 1.00 0.00 C ATOM 288 CG LEU A 18 -12.139 8.373 -16.760 1.00 0.00 C ATOM 289 CD1 LEU A 18 -12.336 9.794 -17.304 1.00 0.00 C ATOM 290 CD2 LEU A 18 -10.665 8.173 -16.388 1.00 0.00 C ATOM 0 H LEU A 18 -14.585 7.555 -13.798 1.00 0.00 H new ATOM 0 HA LEU A 18 -14.756 9.265 -16.011 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -12.722 8.814 -14.735 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -12.791 7.111 -15.143 1.00 0.00 H new ATOM 0 HG LEU A 18 -12.439 7.672 -17.539 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.705 9.939 -18.181 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -13.381 9.936 -17.581 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -12.063 10.518 -16.537 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.041 8.357 -17.263 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.392 8.869 -15.595 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -10.513 7.151 -16.042 1.00 0.00 H new ATOM 302 N HIS A 19 -14.935 6.067 -16.843 1.00 0.00 N ATOM 303 CA HIS A 19 -15.184 5.148 -17.946 1.00 0.00 C ATOM 304 C HIS A 19 -16.676 4.996 -18.259 1.00 0.00 C ATOM 305 O HIS A 19 -17.058 5.036 -19.427 1.00 0.00 O ATOM 306 CB HIS A 19 -14.561 3.779 -17.634 1.00 0.00 C ATOM 307 CG HIS A 19 -13.051 3.763 -17.690 1.00 0.00 C ATOM 308 ND1 HIS A 19 -12.349 2.888 -18.506 1.00 0.00 N ATOM 309 CD2 HIS A 19 -12.086 4.507 -17.054 1.00 0.00 C ATOM 310 CE1 HIS A 19 -11.041 3.152 -18.345 1.00 0.00 C ATOM 311 NE2 HIS A 19 -10.814 4.132 -17.471 1.00 0.00 N ATOM 0 H HIS A 19 -14.714 5.597 -15.965 1.00 0.00 H new ATOM 0 HA HIS A 19 -14.716 5.571 -18.835 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -14.881 3.464 -16.641 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -14.948 3.046 -18.341 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -12.289 5.280 -16.327 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -10.257 2.626 -18.869 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -9.916 4.517 -17.177 1.00 0.00 H new ATOM 319 N ASP A 20 -17.509 4.793 -17.231 1.00 0.00 N ATOM 320 CA ASP A 20 -18.909 4.419 -17.383 1.00 0.00 C ATOM 321 C ASP A 20 -19.728 5.503 -18.099 1.00 0.00 C ATOM 322 O ASP A 20 -19.852 6.604 -17.567 1.00 0.00 O ATOM 323 CB ASP A 20 -19.514 4.110 -16.009 1.00 0.00 C ATOM 324 CG ASP A 20 -20.936 3.579 -16.146 1.00 0.00 C ATOM 325 OD1 ASP A 20 -21.072 2.374 -16.446 1.00 0.00 O ATOM 326 OD2 ASP A 20 -21.864 4.392 -15.957 1.00 0.00 O ATOM 0 H ASP A 20 -17.219 4.887 -16.258 1.00 0.00 H new ATOM 0 HA ASP A 20 -18.947 3.528 -18.009 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -18.896 3.376 -15.492 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -19.516 5.012 -15.397 1.00 0.00 H new ATOM 331 N PRO A 21 -20.304 5.216 -19.280 1.00 0.00 N ATOM 332 CA PRO A 21 -21.068 6.184 -20.053 1.00 0.00 C ATOM 333 C PRO A 21 -22.478 6.394 -19.487 1.00 0.00 C ATOM 334 O PRO A 21 -23.063 7.453 -19.706 1.00 0.00 O ATOM 335 CB PRO A 21 -21.124 5.602 -21.467 1.00 0.00 C ATOM 336 CG PRO A 21 -21.145 4.096 -21.212 1.00 0.00 C ATOM 337 CD PRO A 21 -20.243 3.944 -19.987 1.00 0.00 C ATOM 0 HA PRO A 21 -20.601 7.169 -20.027 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -22.012 5.933 -22.006 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -20.260 5.900 -22.062 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -22.154 3.733 -21.018 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -20.764 3.536 -22.066 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -20.584 3.128 -19.351 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -19.220 3.711 -20.283 1.00 0.00 H new ATOM 345 N ASN A 22 -23.026 5.401 -18.769 1.00 0.00 N ATOM 346 CA ASN A 22 -24.347 5.473 -18.161 1.00 0.00 C ATOM 347 C ASN A 22 -24.397 6.635 -17.163 1.00 0.00 C ATOM 348 O ASN A 22 -25.370 7.387 -17.148 1.00 0.00 O ATOM 349 CB ASN A 22 -24.718 4.099 -17.570 1.00 0.00 C ATOM 350 CG ASN A 22 -25.428 4.187 -16.223 1.00 0.00 C ATOM 351 OD1 ASN A 22 -26.653 4.239 -16.158 1.00 0.00 O ATOM 352 ND2 ASN A 22 -24.646 4.200 -15.143 1.00 0.00 N ATOM 0 H ASN A 22 -22.550 4.516 -18.597 1.00 0.00 H new ATOM 0 HA ASN A 22 -25.112 5.694 -18.906 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -25.359 3.570 -18.276 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -23.811 3.505 -17.456 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -25.062 4.255 -14.213 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -23.632 4.155 -15.247 1.00 0.00 H new ATOM 359 N LEU A 23 -23.344 6.795 -16.351 1.00 0.00 N ATOM 360 CA LEU A 23 -23.172 7.975 -15.521 1.00 0.00 C ATOM 361 C LEU A 23 -22.914 9.148 -16.462 1.00 0.00 C ATOM 362 O LEU A 23 -21.961 9.115 -17.238 1.00 0.00 O ATOM 363 CB LEU A 23 -22.006 7.786 -14.540 1.00 0.00 C ATOM 364 CG LEU A 23 -22.275 6.727 -13.457 1.00 0.00 C ATOM 365 CD1 LEU A 23 -20.989 6.488 -12.659 1.00 0.00 C ATOM 366 CD2 LEU A 23 -23.392 7.149 -12.495 1.00 0.00 C ATOM 0 H LEU A 23 -22.595 6.109 -16.257 1.00 0.00 H new ATOM 0 HA LEU A 23 -24.061 8.158 -14.918 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -21.114 7.503 -15.099 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -21.790 8.739 -14.058 1.00 0.00 H new ATOM 0 HG LEU A 23 -22.598 5.815 -13.959 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -21.172 5.738 -11.889 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -20.205 6.136 -13.329 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -20.673 7.420 -12.190 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -23.544 6.369 -11.749 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -23.112 8.077 -11.997 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -24.315 7.302 -13.054 1.00 0.00 H new ATOM 378 N ASN A 24 -23.777 10.169 -16.411 1.00 0.00 N ATOM 379 CA ASN A 24 -23.684 11.319 -17.299 1.00 0.00 C ATOM 380 C ASN A 24 -22.532 12.239 -16.883 1.00 0.00 C ATOM 381 O ASN A 24 -21.856 11.987 -15.886 1.00 0.00 O ATOM 382 CB ASN A 24 -25.040 12.040 -17.381 1.00 0.00 C ATOM 383 CG ASN A 24 -25.489 12.676 -16.064 1.00 0.00 C ATOM 384 OD1 ASN A 24 -24.710 13.339 -15.386 1.00 0.00 O ATOM 385 ND2 ASN A 24 -26.758 12.485 -15.698 1.00 0.00 N ATOM 0 H ASN A 24 -24.555 10.216 -15.753 1.00 0.00 H new ATOM 0 HA ASN A 24 -23.448 10.979 -18.307 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -24.982 12.815 -18.145 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -25.799 11.328 -17.706 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -27.106 12.896 -14.832 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -27.380 11.928 -16.285 1.00 0.00 H new ATOM 392 N GLU A 25 -22.313 13.308 -17.657 1.00 0.00 N ATOM 393 CA GLU A 25 -21.233 14.259 -17.440 1.00 0.00 C ATOM 394 C GLU A 25 -21.276 14.854 -16.029 1.00 0.00 C ATOM 395 O GLU A 25 -20.246 14.904 -15.363 1.00 0.00 O ATOM 396 CB GLU A 25 -21.292 15.350 -18.518 1.00 0.00 C ATOM 397 CG GLU A 25 -20.073 16.278 -18.450 1.00 0.00 C ATOM 398 CD GLU A 25 -20.103 17.306 -19.577 1.00 0.00 C ATOM 399 OE1 GLU A 25 -20.751 18.355 -19.372 1.00 0.00 O ATOM 400 OE2 GLU A 25 -19.480 17.024 -20.623 1.00 0.00 O ATOM 0 H GLU A 25 -22.895 13.534 -18.464 1.00 0.00 H new ATOM 0 HA GLU A 25 -20.281 13.734 -17.522 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -21.342 14.886 -19.503 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -22.203 15.936 -18.394 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -20.054 16.789 -17.487 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -19.159 15.688 -18.516 1.00 0.00 H new ATOM 407 N GLU A 26 -22.453 15.301 -15.573 1.00 0.00 N ATOM 408 CA GLU A 26 -22.619 15.914 -14.261 1.00 0.00 C ATOM 409 C GLU A 26 -22.220 14.936 -13.151 1.00 0.00 C ATOM 410 O GLU A 26 -21.398 15.278 -12.303 1.00 0.00 O ATOM 411 CB GLU A 26 -24.063 16.410 -14.097 1.00 0.00 C ATOM 412 CG GLU A 26 -24.250 17.193 -12.792 1.00 0.00 C ATOM 413 CD GLU A 26 -25.683 17.702 -12.661 1.00 0.00 C ATOM 414 OE1 GLU A 26 -26.528 16.907 -12.196 1.00 0.00 O ATOM 415 OE2 GLU A 26 -25.908 18.874 -13.032 1.00 0.00 O ATOM 0 H GLU A 26 -23.318 15.245 -16.111 1.00 0.00 H new ATOM 0 HA GLU A 26 -21.956 16.776 -14.180 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -24.328 17.044 -14.943 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -24.744 15.559 -14.111 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -24.008 16.554 -11.943 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -23.557 18.034 -12.766 1.00 0.00 H new ATOM 422 N GLN A 27 -22.794 13.726 -13.168 1.00 0.00 N ATOM 423 CA GLN A 27 -22.505 12.671 -12.203 1.00 0.00 C ATOM 424 C GLN A 27 -21.006 12.377 -12.161 1.00 0.00 C ATOM 425 O GLN A 27 -20.400 12.382 -11.092 1.00 0.00 O ATOM 426 CB GLN A 27 -23.276 11.397 -12.573 1.00 0.00 C ATOM 427 CG GLN A 27 -24.791 11.559 -12.420 1.00 0.00 C ATOM 428 CD GLN A 27 -25.513 10.305 -12.904 1.00 0.00 C ATOM 429 OE1 GLN A 27 -25.673 10.105 -14.106 1.00 0.00 O ATOM 430 NE2 GLN A 27 -25.949 9.454 -11.975 1.00 0.00 N ATOM 0 H GLN A 27 -23.484 13.453 -13.868 1.00 0.00 H new ATOM 0 HA GLN A 27 -22.821 13.009 -11.216 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -23.046 11.124 -13.603 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -22.937 10.576 -11.942 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -25.039 11.749 -11.376 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -25.130 12.424 -12.990 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -25.797 9.656 -10.987 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -26.435 8.601 -12.252 1.00 0.00 H new ATOM 439 N ARG A 28 -20.420 12.127 -13.337 1.00 0.00 N ATOM 440 CA ARG A 28 -19.007 11.842 -13.508 1.00 0.00 C ATOM 441 C ARG A 28 -18.155 12.943 -12.880 1.00 0.00 C ATOM 442 O ARG A 28 -17.422 12.673 -11.935 1.00 0.00 O ATOM 443 CB ARG A 28 -18.727 11.630 -15.000 1.00 0.00 C ATOM 444 CG ARG A 28 -17.240 11.644 -15.385 1.00 0.00 C ATOM 445 CD ARG A 28 -16.982 11.151 -16.820 1.00 0.00 C ATOM 446 NE ARG A 28 -18.119 11.385 -17.724 1.00 0.00 N ATOM 447 CZ ARG A 28 -19.097 10.505 -18.001 1.00 0.00 C ATOM 448 NH1 ARG A 28 -19.095 9.271 -17.475 1.00 0.00 N ATOM 449 NH2 ARG A 28 -20.102 10.866 -18.810 1.00 0.00 N ATOM 0 H ARG A 28 -20.938 12.119 -14.216 1.00 0.00 H new ATOM 0 HA ARG A 28 -18.733 10.926 -12.985 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -19.158 10.676 -15.304 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -19.242 12.407 -15.566 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -16.854 12.658 -15.281 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.684 11.018 -14.687 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -16.100 11.654 -17.217 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.758 10.085 -16.797 1.00 0.00 H new ATOM 0 HE ARG A 28 -18.170 12.295 -18.181 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -18.341 8.984 -16.851 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -19.847 8.620 -17.699 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -20.122 11.803 -19.212 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -20.847 10.203 -19.024 1.00 0.00 H new ATOM 463 N ASN A 29 -18.254 14.177 -13.385 1.00 0.00 N ATOM 464 CA ASN A 29 -17.443 15.294 -12.916 1.00 0.00 C ATOM 465 C ASN A 29 -17.618 15.540 -11.415 1.00 0.00 C ATOM 466 O ASN A 29 -16.643 15.871 -10.744 1.00 0.00 O ATOM 467 CB ASN A 29 -17.742 16.561 -13.727 1.00 0.00 C ATOM 468 CG ASN A 29 -17.050 16.537 -15.091 1.00 0.00 C ATOM 469 OD1 ASN A 29 -16.019 17.179 -15.274 1.00 0.00 O ATOM 470 ND2 ASN A 29 -17.605 15.801 -16.054 1.00 0.00 N ATOM 0 H ASN A 29 -18.902 14.425 -14.133 1.00 0.00 H new ATOM 0 HA ASN A 29 -16.398 15.028 -13.073 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -18.819 16.658 -13.867 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -17.413 17.437 -13.168 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -17.173 15.759 -16.977 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -18.462 15.280 -15.868 1.00 0.00 H new ATOM 477 N ALA A 30 -18.835 15.370 -10.881 1.00 0.00 N ATOM 478 CA ALA A 30 -19.093 15.495 -9.452 1.00 0.00 C ATOM 479 C ALA A 30 -18.269 14.477 -8.656 1.00 0.00 C ATOM 480 O ALA A 30 -17.582 14.856 -7.709 1.00 0.00 O ATOM 481 CB ALA A 30 -20.590 15.348 -9.167 1.00 0.00 C ATOM 0 H ALA A 30 -19.663 15.142 -11.432 1.00 0.00 H new ATOM 0 HA ALA A 30 -18.784 16.489 -9.129 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -20.768 15.444 -8.096 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -21.139 16.126 -9.697 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -20.930 14.369 -9.505 1.00 0.00 H new ATOM 487 N LYS A 31 -18.326 13.195 -9.044 1.00 0.00 N ATOM 488 CA LYS A 31 -17.551 12.137 -8.405 1.00 0.00 C ATOM 489 C LYS A 31 -16.053 12.438 -8.494 1.00 0.00 C ATOM 490 O LYS A 31 -15.376 12.447 -7.470 1.00 0.00 O ATOM 491 CB LYS A 31 -17.870 10.769 -9.026 1.00 0.00 C ATOM 492 CG LYS A 31 -19.276 10.280 -8.650 1.00 0.00 C ATOM 493 CD LYS A 31 -19.642 8.975 -9.372 1.00 0.00 C ATOM 494 CE LYS A 31 -18.901 7.757 -8.804 1.00 0.00 C ATOM 495 NZ LYS A 31 -19.183 6.546 -9.595 1.00 0.00 N ATOM 0 H LYS A 31 -18.913 12.868 -9.811 1.00 0.00 H new ATOM 0 HA LYS A 31 -17.831 12.101 -7.352 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.787 10.835 -10.111 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -17.132 10.039 -8.694 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -19.330 10.126 -7.572 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -20.006 11.050 -8.899 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -20.717 8.810 -9.294 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -19.411 9.074 -10.433 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -17.828 7.950 -8.799 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -19.200 7.596 -7.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -18.669 5.738 -9.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -20.204 6.350 -9.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -18.875 6.693 -10.577 1.00 0.00 H new ATOM 509 N ILE A 32 -15.544 12.692 -9.707 1.00 0.00 N ATOM 510 CA ILE A 32 -14.142 13.010 -9.964 1.00 0.00 C ATOM 511 C ILE A 32 -13.666 14.138 -9.040 1.00 0.00 C ATOM 512 O ILE A 32 -12.643 13.994 -8.374 1.00 0.00 O ATOM 513 CB ILE A 32 -13.952 13.364 -11.455 1.00 0.00 C ATOM 514 CG1 ILE A 32 -14.237 12.184 -12.408 1.00 0.00 C ATOM 515 CG2 ILE A 32 -12.555 13.934 -11.736 1.00 0.00 C ATOM 516 CD1 ILE A 32 -13.255 11.015 -12.316 1.00 0.00 C ATOM 0 H ILE A 32 -16.113 12.681 -10.553 1.00 0.00 H new ATOM 0 HA ILE A 32 -13.527 12.137 -9.745 1.00 0.00 H new ATOM 0 HB ILE A 32 -14.697 14.133 -11.659 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -15.241 11.810 -12.206 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -14.236 12.558 -13.432 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -12.465 14.169 -12.796 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -12.407 14.841 -11.149 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -11.800 13.197 -11.462 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -13.544 10.240 -13.026 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -12.250 11.365 -12.551 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -13.270 10.606 -11.306 1.00 0.00 H new ATOM 528 N LYS A 33 -14.412 15.249 -8.993 1.00 0.00 N ATOM 529 CA LYS A 33 -14.094 16.404 -8.164 1.00 0.00 C ATOM 530 C LYS A 33 -14.027 16.017 -6.685 1.00 0.00 C ATOM 531 O LYS A 33 -13.045 16.334 -6.016 1.00 0.00 O ATOM 532 CB LYS A 33 -15.125 17.513 -8.417 1.00 0.00 C ATOM 533 CG LYS A 33 -14.801 18.780 -7.617 1.00 0.00 C ATOM 534 CD LYS A 33 -15.778 19.905 -7.981 1.00 0.00 C ATOM 535 CE LYS A 33 -15.561 21.149 -7.112 1.00 0.00 C ATOM 536 NZ LYS A 33 -14.224 21.736 -7.308 1.00 0.00 N ATOM 0 H LYS A 33 -15.265 15.366 -9.540 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.108 16.781 -8.435 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -15.151 17.751 -9.480 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -16.118 17.155 -8.146 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -14.860 18.569 -6.549 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -13.778 19.097 -7.823 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -15.654 20.169 -9.031 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -16.802 19.551 -7.860 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -16.321 21.893 -7.349 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -15.690 20.884 -6.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -14.145 22.612 -6.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -13.499 21.060 -6.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -14.083 21.951 -8.316 1.00 0.00 H new ATOM 550 N SER A 34 -15.063 15.337 -6.179 1.00 0.00 N ATOM 551 CA SER A 34 -15.145 14.910 -4.787 1.00 0.00 C ATOM 552 C SER A 34 -13.958 14.021 -4.402 1.00 0.00 C ATOM 553 O SER A 34 -13.397 14.169 -3.318 1.00 0.00 O ATOM 554 CB SER A 34 -16.467 14.175 -4.543 1.00 0.00 C ATOM 555 OG SER A 34 -17.562 15.010 -4.858 1.00 0.00 O ATOM 0 H SER A 34 -15.874 15.067 -6.735 1.00 0.00 H new ATOM 0 HA SER A 34 -15.108 15.799 -4.157 1.00 0.00 H new ATOM 0 HB2 SER A 34 -16.505 13.271 -5.151 1.00 0.00 H new ATOM 0 HB3 SER A 34 -16.529 13.862 -3.501 1.00 0.00 H new ATOM 0 HG SER A 34 -17.678 15.045 -5.831 1.00 0.00 H new ATOM 561 N ILE A 35 -13.579 13.101 -5.293 1.00 0.00 N ATOM 562 CA ILE A 35 -12.486 12.165 -5.080 1.00 0.00 C ATOM 563 C ILE A 35 -11.153 12.908 -5.020 1.00 0.00 C ATOM 564 O ILE A 35 -10.372 12.674 -4.103 1.00 0.00 O ATOM 565 CB ILE A 35 -12.518 11.082 -6.171 1.00 0.00 C ATOM 566 CG1 ILE A 35 -13.750 10.185 -5.941 1.00 0.00 C ATOM 567 CG2 ILE A 35 -11.217 10.265 -6.158 1.00 0.00 C ATOM 568 CD1 ILE A 35 -14.101 9.347 -7.172 1.00 0.00 C ATOM 0 H ILE A 35 -14.036 12.989 -6.198 1.00 0.00 H new ATOM 0 HA ILE A 35 -12.604 11.664 -4.119 1.00 0.00 H new ATOM 0 HB ILE A 35 -12.595 11.546 -7.154 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -13.561 9.523 -5.096 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -14.604 10.807 -5.673 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -11.258 9.503 -6.937 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -10.370 10.926 -6.341 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -11.099 9.785 -5.187 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -14.976 8.733 -6.957 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -14.318 10.007 -8.012 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -13.259 8.703 -7.426 1.00 0.00 H new ATOM 580 N ARG A 36 -10.891 13.797 -5.985 1.00 0.00 N ATOM 581 CA ARG A 36 -9.675 14.603 -6.013 1.00 0.00 C ATOM 582 C ARG A 36 -9.576 15.502 -4.778 1.00 0.00 C ATOM 583 O ARG A 36 -8.485 15.685 -4.243 1.00 0.00 O ATOM 584 CB ARG A 36 -9.621 15.428 -7.305 1.00 0.00 C ATOM 585 CG ARG A 36 -9.352 14.514 -8.504 1.00 0.00 C ATOM 586 CD ARG A 36 -9.435 15.288 -9.820 1.00 0.00 C ATOM 587 NE ARG A 36 -9.206 14.392 -10.959 1.00 0.00 N ATOM 588 CZ ARG A 36 -9.332 14.739 -12.250 1.00 0.00 C ATOM 589 NH1 ARG A 36 -9.661 15.992 -12.595 1.00 0.00 N ATOM 590 NH2 ARG A 36 -9.130 13.819 -13.202 1.00 0.00 N ATOM 0 H ARG A 36 -11.520 13.975 -6.768 1.00 0.00 H new ATOM 0 HA ARG A 36 -8.816 13.932 -5.994 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.563 15.958 -7.446 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.838 16.183 -7.231 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -8.365 14.063 -8.406 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -10.075 13.699 -8.512 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.414 15.758 -9.911 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.695 16.089 -9.825 1.00 0.00 H new ATOM 0 HE ARG A 36 -8.930 13.432 -10.754 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.819 16.695 -11.873 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.753 16.242 -13.579 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.883 12.864 -12.944 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.224 14.074 -14.185 1.00 0.00 H new ATOM 604 N ASP A 37 -10.710 16.053 -4.326 1.00 0.00 N ATOM 605 CA ASP A 37 -10.789 16.844 -3.106 1.00 0.00 C ATOM 606 C ASP A 37 -10.425 15.993 -1.883 1.00 0.00 C ATOM 607 O ASP A 37 -9.683 16.457 -1.019 1.00 0.00 O ATOM 608 CB ASP A 37 -12.190 17.452 -2.981 1.00 0.00 C ATOM 609 CG ASP A 37 -12.314 18.333 -1.742 1.00 0.00 C ATOM 610 OD1 ASP A 37 -11.850 19.492 -1.819 1.00 0.00 O ATOM 611 OD2 ASP A 37 -12.869 17.834 -0.739 1.00 0.00 O ATOM 0 H ASP A 37 -11.604 15.957 -4.807 1.00 0.00 H new ATOM 0 HA ASP A 37 -10.066 17.658 -3.154 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -12.411 18.042 -3.871 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -12.931 16.653 -2.935 1.00 0.00 H new ATOM 616 N ASP A 38 -10.946 14.760 -1.819 1.00 0.00 N ATOM 617 CA ASP A 38 -10.610 13.777 -0.797 1.00 0.00 C ATOM 618 C ASP A 38 -9.385 12.969 -1.249 1.00 0.00 C ATOM 619 O ASP A 38 -9.458 11.721 -1.226 1.00 0.00 O ATOM 620 CB ASP A 38 -11.848 12.902 -0.531 1.00 0.00 C ATOM 621 CG ASP A 38 -11.646 11.877 0.587 1.00 0.00 C ATOM 622 OD1 ASP A 38 -11.007 12.241 1.598 1.00 0.00 O ATOM 623 OD2 ASP A 38 -12.297 10.814 0.491 1.00 0.00 O ATOM 624 OXT ASP A 38 -8.380 13.617 -1.613 1.00 0.00 O ATOM 0 H ASP A 38 -11.628 14.417 -2.495 1.00 0.00 H new ATOM 0 HA ASP A 38 -10.339 14.257 0.143 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -12.689 13.546 -0.274 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -12.116 12.378 -1.449 1.00 0.00 H new TER 629 ASP A 38 END