USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 483 hydrogens (0 hets) HEADER ELECTRON TRANSFER (IRON-SULFUR PROTEIN) 11-NOV-94 1PIJ TITLE THE THREE DIMENSIONAL STRUCTURE OF THE PARAMAGNETIC PROTEIN TITLE 2 HIPIP I FROM E.HALOPHILA THROUGH NUCLEAR MAGNETIC RESONANCE COMPND MOL_ID: 1; COMPND 2 MOLECULE: HIGH POTENTIAL IRON SULFUR PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HALORHODOSPIRA HALOPHILA; SOURCE 3 ORGANISM_TAXID: 1053; SOURCE 4 GENE: POTENTIAL KEYWDS ELECTRON TRANSFER (IRON-SULFUR PROTEIN) EXPDTA SOLUTION NMR AUTHOR L.BANCI,I.BERTINI,L.D.ELTIS,I.C.FELLI,D.H.W.KASTRAU, AUTHOR 2 C.LUCHINAT,M.PICCIOLI,R.PIERATTELLI,M.SMITH REVDAT 4 24-MAR-09 1PIJ 1 ATOM CONECT REVDAT 3 24-FEB-09 1PIJ 1 VERSN REVDAT 2 01-APR-03 1PIJ 1 JRNL REVDAT 1 07-FEB-95 1PIJ 0 JRNL AUTH L.BANCI,I.BERTINI,L.D.ELTIS,I.C.FELLI,D.H.KASTRAU, JRNL AUTH 2 C.LUCHINAT,M.PICCIOLI,R.PIERATTELLI,M.SMITH JRNL TITL THE THREE-DIMENSIONAL STRUCTURE IN SOLUTION OF THE JRNL TITL 2 PARAMAGNETIC HIGH-POTENTIAL IRON-SULFUR PROTEIN I JRNL TITL 3 FROM ECTOTHIORHODOSPIRA HALOPHILA THROUGH NUCLEAR JRNL TITL 4 MAGNETIC RESONANCE. JRNL REF EUR.J.BIOCHEM. V. 225 715 1994 JRNL REFN ISSN 0014-2956 JRNL PMID 7957187 JRNL DOI 10.1111/J.1432-1033.1994.00715.X REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH I.BERTINI,I.FELLI,D.H.W.KASTRAU,C.LUCHINAT, REMARK 1 AUTH 2 M.PICCIOLI,M.S.VIEZZOLI REMARK 1 TITL SEQUENCE SPECIFIC ASSIGNMENT OF THE 1H AND 15N REMARK 1 TITL 2 NUCLEAR MAGNETIC RESONANCE SPECTRA OF THE REDUCED REMARK 1 TITL 3 RECOMBINANT HIGH POTENTIAL IRON SULFUR PROTEIN REMARK 1 TITL 4 (HIPIP) I FROM ECTOTHIORHODOSPIRA HALOPHILA REMARK 1 REF EUR.J.BIOCHEM. V. 225 703 1994 REMARK 1 REFN ISSN 0014-2956 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DIANA, AMBER 4.0 REMARK 3 AUTHORS : GUNTERT,BRAUN,WUTHRICH (DIANA), PEARLMAN,CASE, REMARK 3 CALDWELL,SIEBEL,SINGH,WEINER,KOLLMAN (AMBER) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1PIJ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: 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 ASP A 45 53.97 28.36 REMARK 500 ASP A 54 46.35 -76.35 REMARK 500 PHE A 55 -58.48 -159.32 REMARK 500 GLU A 57 -50.02 -29.36 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 5 0.15 SIDE_CHAIN REMARK 500 TYR A 27 0.21 SIDE_CHAIN REMARK 500 PHE A 55 0.10 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SF4 A 74 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1PIH RELATED DB: PDB DBREF 1PIJ A 3 73 UNP P04168 HIP1_ECTHA 1 71 SEQRES 1 A 73 ALA SER GLU PRO ARG ALA GLU ASP GLY HIS ALA HIS ASP SEQRES 2 A 73 TYR VAL ASN GLU ALA ALA ASP ALA SER GLY HIS PRO ARG SEQRES 3 A 73 TYR GLN GLU GLY GLN LEU CYS GLU ASN CYS ALA PHE TRP SEQRES 4 A 73 GLY GLU ALA VAL GLN ASP GLY TRP GLY ARG CYS THR HIS SEQRES 5 A 73 PRO ASP PHE ASP GLU VAL LEU VAL LYS ALA GLU GLY TRP SEQRES 6 A 73 CYS SER VAL TYR ALA PRO ALA SER HET SF4 A 74 8 HETNAM SF4 IRON/SULFUR CLUSTER FORMUL 2 SF4 FE4 S4 HELIX 1 1 GLU A 17 HIS A 24 5 8 HELIX 2 2 LEU A 32 ASN A 35 5 4 HELIX 3 3 HIS A 52 GLU A 57 1 6 SHEET 1 A 3 TRP A 39 GLN A 44 0 SHEET 2 A 3 TRP A 47 CYS A 50 -1 O TRP A 47 N VAL A 43 SHEET 3 A 3 VAL A 60 LYS A 61 -1 O VAL A 60 N GLY A 48 LINK SG CYS A 33 FE1 SF4 A 74 1555 1555 2.04 LINK SG CYS A 36 FE2 SF4 A 74 1555 1555 2.03 LINK SG CYS A 50 FE3 SF4 A 74 1555 1555 1.99 LINK SG CYS A 66 FE4 SF4 A 74 1555 1555 2.02 SITE *** AC1 7 CYS A 33 CYS A 36 CYS A 50 PHE A 55 SITE *** AC1 7 CYS A 66 VAL A 68 TYR A 69 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 35 ASN : amide:sc= 1.29 K(o=2.6,f=-7.2!) USER MOD Set 1.2: A 69 TYR OH : rot -154:sc= 1.3 USER MOD Set 2.1: A 14 TYR OH : rot -174:sc= 2.1 USER MOD Set 2.2: A 16 ASN : amide:sc= 3.09 K(o=5.2,f=-4!) USER MOD Single : A 1 ALA N :NH3+ -145:sc= 0.385 (180deg=-1.68!) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HE2:sc= -0.34 K(o=1.8,f=-11!) USER MOD Single : A 12 HIS : no HD1:sc= -2.95! C(o=-3!,f=-9.4!) USER MOD Single : A 22 SER OG : rot 84:sc= 1.23 USER MOD Single : A 24 HIS : no HD1:sc= 1.12 K(o=1.1,f=-6!) USER MOD Single : A 27 TYR OH : rot -14:sc= 1.17 USER MOD Single : A 28 GLN : amide:sc= -0.208 X(o=-0.21,f=-0.27) USER MOD Single : A 31 GLN : amide:sc= -2.56 K(o=-2.6,f=-1.1) USER MOD Single : A 44 GLN : amide:sc= 0.522 K(o=0.52,f=-0.16) USER MOD Single : A 51 THR OG1 : rot -61:sc= 0.813 USER MOD Single : A 52 HIS : no HE2:sc= -0.859 K(o=-0.55,f=-7.4!) USER MOD Single : A 61 LYS NZ :NH3+ 178:sc= 1.13 (180deg=1.06) USER MOD Single : A 67 SER OG : rot -67:sc= 0.561 USER MOD Single : A 73 SER OG : rot 180:sc= -0.0356 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -9.260 -6.171 -12.891 1.00 0.00 N ATOM 2 CA ALA A 1 -8.939 -5.833 -14.282 1.00 0.00 C ATOM 3 C ALA A 1 -7.632 -5.066 -14.366 1.00 0.00 C ATOM 4 O ALA A 1 -6.802 -5.277 -13.483 1.00 0.00 O ATOM 5 CB ALA A 1 -10.089 -4.958 -14.788 1.00 0.00 C ATOM 0 H1 ALA A 1 -9.728 -7.099 -12.858 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.384 -6.205 -12.331 1.00 0.00 H new ATOM 0 H3 ALA A 1 -9.895 -5.449 -12.496 1.00 0.00 H new ATOM 0 HA ALA A 1 -8.823 -6.736 -14.882 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.902 -4.675 -15.824 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.024 -5.515 -14.727 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -10.160 -4.060 -14.174 1.00 0.00 H new ATOM 13 N SER A 2 -7.465 -4.173 -15.340 1.00 0.00 N ATOM 14 CA SER A 2 -6.300 -3.299 -15.407 1.00 0.00 C ATOM 15 C SER A 2 -6.485 -2.120 -14.446 1.00 0.00 C ATOM 16 O SER A 2 -6.664 -0.988 -14.890 1.00 0.00 O ATOM 17 CB SER A 2 -6.105 -2.828 -16.852 1.00 0.00 C ATOM 18 OG SER A 2 -5.935 -3.948 -17.700 1.00 0.00 O ATOM 0 H SER A 2 -8.131 -4.037 -16.100 1.00 0.00 H new ATOM 0 HA SER A 2 -5.404 -3.839 -15.102 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.967 -2.244 -17.174 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.235 -2.175 -16.917 1.00 0.00 H new ATOM 0 HG SER A 2 -5.812 -3.644 -18.623 1.00 0.00 H new ATOM 24 N GLU A 3 -6.473 -2.386 -13.137 1.00 0.00 N ATOM 25 CA GLU A 3 -6.724 -1.349 -12.143 1.00 0.00 C ATOM 26 C GLU A 3 -5.660 -0.240 -12.226 1.00 0.00 C ATOM 27 O GLU A 3 -4.473 -0.549 -12.337 1.00 0.00 O ATOM 28 CB GLU A 3 -6.782 -1.950 -10.732 1.00 0.00 C ATOM 29 CG GLU A 3 -8.154 -2.566 -10.430 1.00 0.00 C ATOM 30 CD GLU A 3 -8.481 -3.767 -11.284 1.00 0.00 C ATOM 31 OE1 GLU A 3 -7.843 -4.833 -11.096 1.00 0.00 O ATOM 32 OE2 GLU A 3 -9.372 -3.703 -12.154 1.00 0.00 O ATOM 0 H GLU A 3 -6.292 -3.310 -12.745 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.694 -0.900 -12.359 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.011 -2.713 -10.630 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.562 -1.175 -9.998 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -8.188 -2.857 -9.380 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.923 -1.807 -10.576 1.00 0.00 H new ATOM 39 N PRO A 4 -6.061 1.041 -12.176 1.00 0.00 N ATOM 40 CA PRO A 4 -5.140 2.162 -12.280 1.00 0.00 C ATOM 41 C PRO A 4 -4.290 2.297 -11.014 1.00 0.00 C ATOM 42 O PRO A 4 -4.696 1.872 -9.934 1.00 0.00 O ATOM 43 CB PRO A 4 -6.020 3.397 -12.497 1.00 0.00 C ATOM 44 CG PRO A 4 -7.345 3.017 -11.838 1.00 0.00 C ATOM 45 CD PRO A 4 -7.433 1.506 -12.048 1.00 0.00 C ATOM 0 HA PRO A 4 -4.434 2.028 -13.099 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.585 4.285 -12.038 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.148 3.616 -13.557 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.354 3.275 -10.779 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.185 3.535 -12.300 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.932 1.023 -11.208 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.011 1.269 -12.941 1.00 0.00 H new ATOM 53 N ARG A 5 -3.108 2.904 -11.152 1.00 0.00 N ATOM 54 CA ARG A 5 -2.196 3.192 -10.062 1.00 0.00 C ATOM 55 C ARG A 5 -2.858 4.119 -9.034 1.00 0.00 C ATOM 56 O ARG A 5 -3.385 5.168 -9.400 1.00 0.00 O ATOM 57 CB ARG A 5 -0.971 3.849 -10.703 1.00 0.00 C ATOM 58 CG ARG A 5 -0.230 2.852 -11.561 1.00 0.00 C ATOM 59 CD ARG A 5 0.687 3.674 -12.457 1.00 0.00 C ATOM 60 NE ARG A 5 1.035 2.824 -13.572 1.00 0.00 N ATOM 61 CZ ARG A 5 2.241 2.274 -13.779 1.00 0.00 C ATOM 62 NH1 ARG A 5 3.339 2.903 -13.362 1.00 0.00 N ATOM 63 NH2 ARG A 5 2.344 1.092 -14.382 1.00 0.00 N ATOM 0 H ARG A 5 -2.756 3.215 -12.058 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.915 2.289 -9.521 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.282 4.700 -11.309 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.309 4.234 -9.927 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.344 2.158 -10.947 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.923 2.255 -12.154 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.186 4.579 -12.800 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.579 3.989 -11.915 1.00 0.00 H new ATOM 0 HE ARG A 5 0.305 2.626 -14.257 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.262 3.802 -12.886 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.256 2.486 -13.519 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.504 0.601 -14.689 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.263 0.677 -14.538 1.00 0.00 H new ATOM 77 N ALA A 6 -2.835 3.722 -7.761 1.00 0.00 N ATOM 78 CA ALA A 6 -3.447 4.434 -6.652 1.00 0.00 C ATOM 79 C ALA A 6 -2.876 5.840 -6.498 1.00 0.00 C ATOM 80 O ALA A 6 -1.665 6.047 -6.588 1.00 0.00 O ATOM 81 CB ALA A 6 -3.220 3.639 -5.364 1.00 0.00 C ATOM 0 H ALA A 6 -2.370 2.862 -7.469 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.513 4.533 -6.855 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.676 4.166 -4.526 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.672 2.652 -5.461 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.150 3.532 -5.186 1.00 0.00 H new ATOM 87 N GLU A 7 -3.750 6.801 -6.215 1.00 0.00 N ATOM 88 CA GLU A 7 -3.378 8.160 -5.898 1.00 0.00 C ATOM 89 C GLU A 7 -2.879 8.194 -4.461 1.00 0.00 C ATOM 90 O GLU A 7 -3.393 7.468 -3.607 1.00 0.00 O ATOM 91 CB GLU A 7 -4.585 9.090 -6.027 1.00 0.00 C ATOM 92 CG GLU A 7 -5.416 8.813 -7.287 1.00 0.00 C ATOM 93 CD GLU A 7 -6.613 7.907 -7.007 1.00 0.00 C ATOM 94 OE1 GLU A 7 -6.395 6.816 -6.432 1.00 0.00 O ATOM 95 OE2 GLU A 7 -7.750 8.308 -7.320 1.00 0.00 O ATOM 0 H GLU A 7 -4.758 6.644 -6.202 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.603 8.494 -6.588 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.219 8.979 -5.147 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.241 10.124 -6.044 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.768 9.758 -7.702 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.782 8.350 -8.043 1.00 0.00 H new ATOM 102 N ASP A 8 -1.937 9.083 -4.171 1.00 0.00 N ATOM 103 CA ASP A 8 -1.583 9.409 -2.810 1.00 0.00 C ATOM 104 C ASP A 8 -2.845 9.933 -2.128 1.00 0.00 C ATOM 105 O ASP A 8 -3.526 10.813 -2.653 1.00 0.00 O ATOM 106 CB ASP A 8 -0.447 10.428 -2.831 1.00 0.00 C ATOM 107 CG ASP A 8 0.830 9.771 -3.322 1.00 0.00 C ATOM 108 OD1 ASP A 8 0.999 9.717 -4.561 1.00 0.00 O ATOM 109 OD2 ASP A 8 1.569 9.236 -2.470 1.00 0.00 O ATOM 0 H ASP A 8 -1.403 9.592 -4.875 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.223 8.546 -2.249 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.709 11.264 -3.480 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.295 10.836 -1.832 1.00 0.00 H new ATOM 114 N GLY A 9 -3.209 9.325 -1.003 1.00 0.00 N ATOM 115 CA GLY A 9 -4.446 9.607 -0.305 1.00 0.00 C ATOM 116 C GLY A 9 -5.690 9.097 -1.038 1.00 0.00 C ATOM 117 O GLY A 9 -6.777 9.594 -0.752 1.00 0.00 O ATOM 0 H GLY A 9 -2.639 8.612 -0.548 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.406 9.154 0.686 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.535 10.684 -0.160 1.00 0.00 H new ATOM 121 N HIS A 10 -5.577 8.089 -1.924 1.00 0.00 N ATOM 122 CA HIS A 10 -6.737 7.400 -2.496 1.00 0.00 C ATOM 123 C HIS A 10 -7.785 7.100 -1.423 1.00 0.00 C ATOM 124 O HIS A 10 -8.960 7.430 -1.564 1.00 0.00 O ATOM 125 CB HIS A 10 -6.301 6.076 -3.137 1.00 0.00 C ATOM 126 CG HIS A 10 -7.468 5.307 -3.709 1.00 0.00 C ATOM 127 ND1 HIS A 10 -8.075 5.561 -4.922 1.00 0.00 N ATOM 128 CD2 HIS A 10 -8.195 4.341 -3.066 1.00 0.00 C ATOM 129 CE1 HIS A 10 -9.159 4.770 -5.015 1.00 0.00 C ATOM 130 NE2 HIS A 10 -9.249 4.022 -3.898 1.00 0.00 N ATOM 0 H HIS A 10 -4.681 7.735 -2.259 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.173 8.057 -3.248 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.579 6.278 -3.928 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.795 5.463 -2.392 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -7.758 6.230 -5.624 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.985 3.913 -2.097 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.845 4.739 -5.849 1.00 0.00 H new ATOM 139 N ALA A 11 -7.334 6.424 -0.369 1.00 0.00 N ATOM 140 CA ALA A 11 -8.096 6.143 0.834 1.00 0.00 C ATOM 141 C ALA A 11 -7.093 5.789 1.930 1.00 0.00 C ATOM 142 O ALA A 11 -5.911 5.587 1.647 1.00 0.00 O ATOM 143 CB ALA A 11 -9.101 5.003 0.581 1.00 0.00 C ATOM 0 H ALA A 11 -6.388 6.044 -0.333 1.00 0.00 H new ATOM 0 HA ALA A 11 -8.684 7.008 1.140 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -9.664 4.805 1.493 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -9.788 5.293 -0.214 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -8.563 4.103 0.284 1.00 0.00 H new ATOM 149 N HIS A 12 -7.570 5.703 3.174 1.00 0.00 N ATOM 150 CA HIS A 12 -6.839 5.117 4.293 1.00 0.00 C ATOM 151 C HIS A 12 -5.435 5.709 4.488 1.00 0.00 C ATOM 152 O HIS A 12 -4.510 4.973 4.832 1.00 0.00 O ATOM 153 CB HIS A 12 -6.728 3.603 4.079 1.00 0.00 C ATOM 154 CG HIS A 12 -8.013 2.880 3.760 1.00 0.00 C ATOM 155 ND1 HIS A 12 -8.891 2.358 4.693 1.00 0.00 N ATOM 156 CD2 HIS A 12 -8.320 2.334 2.543 1.00 0.00 C ATOM 157 CE1 HIS A 12 -9.690 1.483 4.056 1.00 0.00 C ATOM 158 NE2 HIS A 12 -9.346 1.443 2.756 1.00 0.00 N ATOM 0 H HIS A 12 -8.495 6.047 3.434 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.402 5.350 5.197 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -6.023 3.422 3.268 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.300 3.160 4.978 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.848 2.559 1.598 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -10.480 0.906 4.514 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.775 0.850 2.046 1.00 0.00 H new ATOM 167 N ASP A 13 -5.274 7.016 4.288 1.00 0.00 N ATOM 168 CA ASP A 13 -4.002 7.721 4.450 1.00 0.00 C ATOM 169 C ASP A 13 -2.887 7.091 3.603 1.00 0.00 C ATOM 170 O ASP A 13 -1.720 7.128 3.995 1.00 0.00 O ATOM 171 CB ASP A 13 -3.575 7.830 5.925 1.00 0.00 C ATOM 172 CG ASP A 13 -4.701 8.087 6.916 1.00 0.00 C ATOM 173 OD1 ASP A 13 -5.672 8.778 6.549 1.00 0.00 O ATOM 174 OD2 ASP A 13 -4.543 7.579 8.051 1.00 0.00 O ATOM 0 H ASP A 13 -6.039 7.627 4.003 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.168 8.735 4.085 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.069 6.907 6.208 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.845 8.634 6.015 1.00 0.00 H new ATOM 179 N TYR A 14 -3.234 6.481 2.465 1.00 0.00 N ATOM 180 CA TYR A 14 -2.254 5.805 1.631 1.00 0.00 C ATOM 181 C TYR A 14 -1.229 6.786 1.062 1.00 0.00 C ATOM 182 O TYR A 14 -1.584 7.913 0.722 1.00 0.00 O ATOM 183 CB TYR A 14 -2.970 5.023 0.527 1.00 0.00 C ATOM 184 CG TYR A 14 -2.082 4.522 -0.594 1.00 0.00 C ATOM 185 CD1 TYR A 14 -1.444 3.272 -0.509 1.00 0.00 C ATOM 186 CD2 TYR A 14 -1.857 5.342 -1.713 1.00 0.00 C ATOM 187 CE1 TYR A 14 -0.605 2.837 -1.545 1.00 0.00 C ATOM 188 CE2 TYR A 14 -1.048 4.893 -2.767 1.00 0.00 C ATOM 189 CZ TYR A 14 -0.432 3.633 -2.686 1.00 0.00 C ATOM 190 OH TYR A 14 0.269 3.148 -3.745 1.00 0.00 O ATOM 0 H TYR A 14 -4.188 6.445 2.106 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.696 5.099 2.246 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.474 4.168 0.979 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.744 5.659 0.098 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.600 2.645 0.356 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.309 6.322 -1.761 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.093 1.890 -1.464 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.899 5.514 -3.638 1.00 0.00 H new ATOM 0 HH TYR A 14 0.383 3.855 -4.414 1.00 0.00 H new ATOM 200 N VAL A 15 0.018 6.338 0.910 1.00 0.00 N ATOM 201 CA VAL A 15 1.072 7.059 0.207 1.00 0.00 C ATOM 202 C VAL A 15 1.708 6.114 -0.810 1.00 0.00 C ATOM 203 O VAL A 15 1.821 4.913 -0.552 1.00 0.00 O ATOM 204 CB VAL A 15 2.121 7.605 1.193 1.00 0.00 C ATOM 205 CG1 VAL A 15 1.485 8.660 2.108 1.00 0.00 C ATOM 206 CG2 VAL A 15 2.740 6.489 2.047 1.00 0.00 C ATOM 0 H VAL A 15 0.328 5.441 1.283 1.00 0.00 H new ATOM 0 HA VAL A 15 0.647 7.919 -0.311 1.00 0.00 H new ATOM 0 HB VAL A 15 2.918 8.058 0.604 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.235 9.040 2.802 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.100 9.482 1.504 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.667 8.209 2.670 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.475 6.918 2.729 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.957 5.994 2.622 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.228 5.762 1.398 1.00 0.00 H new ATOM 216 N ASN A 16 2.116 6.654 -1.961 1.00 0.00 N ATOM 217 CA ASN A 16 2.805 5.939 -3.009 1.00 0.00 C ATOM 218 C ASN A 16 4.246 5.629 -2.629 1.00 0.00 C ATOM 219 O ASN A 16 4.781 4.601 -3.041 1.00 0.00 O ATOM 220 CB ASN A 16 2.731 6.673 -4.350 1.00 0.00 C ATOM 221 CG ASN A 16 1.474 6.261 -5.092 1.00 0.00 C ATOM 222 OD1 ASN A 16 1.259 5.080 -5.334 1.00 0.00 O ATOM 223 ND2 ASN A 16 0.621 7.202 -5.441 1.00 0.00 N ATOM 0 H ASN A 16 1.964 7.637 -2.185 1.00 0.00 H new ATOM 0 HA ASN A 16 2.286 4.988 -3.132 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.731 7.751 -4.186 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.611 6.442 -4.950 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.242 6.954 -5.925 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.824 8.179 -5.228 1.00 0.00 H new ATOM 230 N GLU A 17 4.875 6.523 -1.863 1.00 0.00 N ATOM 231 CA GLU A 17 6.164 6.296 -1.251 1.00 0.00 C ATOM 232 C GLU A 17 5.912 6.090 0.231 1.00 0.00 C ATOM 233 O GLU A 17 5.533 7.031 0.919 1.00 0.00 O ATOM 234 CB GLU A 17 7.055 7.515 -1.486 1.00 0.00 C ATOM 235 CG GLU A 17 8.472 7.264 -0.976 1.00 0.00 C ATOM 236 CD GLU A 17 9.423 8.384 -1.381 1.00 0.00 C ATOM 237 OE1 GLU A 17 9.553 8.595 -2.606 1.00 0.00 O ATOM 238 OE2 GLU A 17 10.007 8.994 -0.461 1.00 0.00 O ATOM 0 H GLU A 17 4.485 7.442 -1.653 1.00 0.00 H new ATOM 0 HA GLU A 17 6.668 5.427 -1.675 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.084 7.749 -2.550 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.631 8.383 -0.980 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.457 7.174 0.110 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.838 6.316 -1.370 1.00 0.00 H new ATOM 245 N ALA A 18 6.135 4.872 0.721 1.00 0.00 N ATOM 246 CA ALA A 18 6.027 4.517 2.129 1.00 0.00 C ATOM 247 C ALA A 18 6.631 5.609 3.018 1.00 0.00 C ATOM 248 O ALA A 18 5.996 6.083 3.959 1.00 0.00 O ATOM 249 CB ALA A 18 6.728 3.174 2.349 1.00 0.00 C ATOM 0 H ALA A 18 6.403 4.085 0.130 1.00 0.00 H new ATOM 0 HA ALA A 18 4.976 4.427 2.405 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.656 2.894 3.400 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.250 2.410 1.736 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.778 3.261 2.068 1.00 0.00 H new ATOM 255 N ALA A 19 7.854 6.029 2.684 1.00 0.00 N ATOM 256 CA ALA A 19 8.573 7.059 3.417 1.00 0.00 C ATOM 257 C ALA A 19 7.776 8.357 3.568 1.00 0.00 C ATOM 258 O ALA A 19 7.881 8.983 4.625 1.00 0.00 O ATOM 259 CB ALA A 19 9.923 7.334 2.763 1.00 0.00 C ATOM 0 H ALA A 19 8.373 5.656 1.889 1.00 0.00 H new ATOM 0 HA ALA A 19 8.730 6.673 4.424 1.00 0.00 H new ATOM 0 HB1 ALA A 19 10.448 8.107 3.324 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.518 6.421 2.759 1.00 0.00 H new ATOM 0 HB3 ALA A 19 9.769 7.671 1.738 1.00 0.00 H new ATOM 265 N ASP A 20 6.973 8.761 2.568 1.00 0.00 N ATOM 266 CA ASP A 20 6.121 9.947 2.700 1.00 0.00 C ATOM 267 C ASP A 20 5.379 9.941 4.038 1.00 0.00 C ATOM 268 O ASP A 20 5.325 10.936 4.761 1.00 0.00 O ATOM 269 CB ASP A 20 5.080 10.013 1.585 1.00 0.00 C ATOM 270 CG ASP A 20 4.364 11.356 1.614 1.00 0.00 C ATOM 271 OD1 ASP A 20 4.924 12.311 1.035 1.00 0.00 O ATOM 272 OD2 ASP A 20 3.283 11.411 2.239 1.00 0.00 O ATOM 0 H ASP A 20 6.899 8.286 1.669 1.00 0.00 H new ATOM 0 HA ASP A 20 6.780 10.813 2.639 1.00 0.00 H new ATOM 0 HB2 ASP A 20 5.562 9.871 0.618 1.00 0.00 H new ATOM 0 HB3 ASP A 20 4.358 9.205 1.703 1.00 0.00 H new ATOM 277 N ALA A 21 4.860 8.765 4.397 1.00 0.00 N ATOM 278 CA ALA A 21 4.005 8.610 5.557 1.00 0.00 C ATOM 279 C ALA A 21 4.788 8.627 6.868 1.00 0.00 C ATOM 280 O ALA A 21 4.188 8.358 7.901 1.00 0.00 O ATOM 281 CB ALA A 21 3.141 7.351 5.425 1.00 0.00 C ATOM 0 H ALA A 21 5.026 7.898 3.886 1.00 0.00 H new ATOM 0 HA ALA A 21 3.342 9.475 5.591 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.506 7.252 6.305 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.517 7.429 4.535 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.785 6.475 5.341 1.00 0.00 H new ATOM 287 N SER A 22 6.073 9.004 6.896 1.00 0.00 N ATOM 288 CA SER A 22 6.813 9.174 8.138 1.00 0.00 C ATOM 289 C SER A 22 6.134 10.096 9.150 1.00 0.00 C ATOM 290 O SER A 22 6.282 9.948 10.359 1.00 0.00 O ATOM 291 CB SER A 22 8.223 9.654 7.810 1.00 0.00 C ATOM 292 OG SER A 22 8.943 8.652 7.123 1.00 0.00 O ATOM 0 H SER A 22 6.621 9.197 6.058 1.00 0.00 H new ATOM 0 HA SER A 22 6.847 8.202 8.630 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.173 10.556 7.200 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.746 9.919 8.729 1.00 0.00 H new ATOM 0 HG SER A 22 8.728 8.691 6.168 1.00 0.00 H new ATOM 298 N GLY A 23 5.371 11.042 8.627 1.00 0.00 N ATOM 299 CA GLY A 23 4.530 11.950 9.399 1.00 0.00 C ATOM 300 C GLY A 23 3.439 11.210 10.187 1.00 0.00 C ATOM 301 O GLY A 23 2.991 11.679 11.230 1.00 0.00 O ATOM 0 H GLY A 23 5.316 11.206 7.622 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.152 12.518 10.091 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.064 12.670 8.726 1.00 0.00 H new ATOM 305 N HIS A 24 2.987 10.066 9.672 1.00 0.00 N ATOM 306 CA HIS A 24 1.928 9.236 10.221 1.00 0.00 C ATOM 307 C HIS A 24 2.495 8.394 11.375 1.00 0.00 C ATOM 308 O HIS A 24 3.308 7.518 11.107 1.00 0.00 O ATOM 309 CB HIS A 24 1.420 8.319 9.089 1.00 0.00 C ATOM 310 CG HIS A 24 0.025 7.791 9.291 1.00 0.00 C ATOM 311 ND1 HIS A 24 -0.333 6.842 10.225 1.00 0.00 N ATOM 312 CD2 HIS A 24 -1.087 8.106 8.557 1.00 0.00 C ATOM 313 CE1 HIS A 24 -1.652 6.605 10.087 1.00 0.00 C ATOM 314 NE2 HIS A 24 -2.128 7.370 9.087 1.00 0.00 N ATOM 0 H HIS A 24 3.375 9.677 8.813 1.00 0.00 H new ATOM 0 HA HIS A 24 1.109 9.844 10.605 1.00 0.00 H new ATOM 0 HB2 HIS A 24 1.453 8.871 8.149 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.103 7.475 8.988 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -1.140 8.795 7.727 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -2.232 5.915 10.681 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -3.098 7.401 8.773 1.00 0.00 H new ATOM 323 N PRO A 25 2.059 8.556 12.636 1.00 0.00 N ATOM 324 CA PRO A 25 2.588 7.785 13.763 1.00 0.00 C ATOM 325 C PRO A 25 2.646 6.269 13.520 1.00 0.00 C ATOM 326 O PRO A 25 3.633 5.617 13.844 1.00 0.00 O ATOM 327 CB PRO A 25 1.696 8.143 14.954 1.00 0.00 C ATOM 328 CG PRO A 25 1.268 9.574 14.629 1.00 0.00 C ATOM 329 CD PRO A 25 1.109 9.551 13.108 1.00 0.00 C ATOM 0 HA PRO A 25 3.632 8.046 13.935 1.00 0.00 H new ATOM 0 HB2 PRO A 25 0.841 7.472 15.036 1.00 0.00 H new ATOM 0 HB3 PRO A 25 2.238 8.086 15.898 1.00 0.00 H new ATOM 0 HG2 PRO A 25 0.336 9.839 15.128 1.00 0.00 H new ATOM 0 HG3 PRO A 25 2.017 10.300 14.945 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.090 9.288 12.823 1.00 0.00 H new ATOM 0 HD3 PRO A 25 1.318 10.530 12.676 1.00 0.00 H new ATOM 337 N ARG A 26 1.579 5.692 12.955 1.00 0.00 N ATOM 338 CA ARG A 26 1.526 4.260 12.658 1.00 0.00 C ATOM 339 C ARG A 26 2.468 3.813 11.527 1.00 0.00 C ATOM 340 O ARG A 26 2.653 2.607 11.337 1.00 0.00 O ATOM 341 CB ARG A 26 0.073 3.834 12.382 1.00 0.00 C ATOM 342 CG ARG A 26 -0.840 3.881 13.620 1.00 0.00 C ATOM 343 CD ARG A 26 -0.753 2.604 14.472 1.00 0.00 C ATOM 344 NE ARG A 26 0.545 2.484 15.157 1.00 0.00 N ATOM 345 CZ ARG A 26 1.211 1.345 15.411 1.00 0.00 C ATOM 346 NH1 ARG A 26 0.638 0.158 15.180 1.00 0.00 N ATOM 347 NH2 ARG A 26 2.456 1.402 15.900 1.00 0.00 N ATOM 0 H ARG A 26 0.735 6.202 12.693 1.00 0.00 H new ATOM 0 HA ARG A 26 1.895 3.747 13.546 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.344 4.482 11.611 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.072 2.820 11.981 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.570 4.741 14.233 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.871 4.030 13.300 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.554 2.606 15.211 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.909 1.733 13.836 1.00 0.00 H new ATOM 0 HE ARG A 26 0.982 3.351 15.470 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.311 0.113 14.808 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.150 -0.702 15.375 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.893 2.306 16.078 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.967 0.541 16.095 1.00 0.00 H new ATOM 361 N TYR A 27 3.067 4.743 10.774 1.00 0.00 N ATOM 362 CA TYR A 27 4.087 4.383 9.804 1.00 0.00 C ATOM 363 C TYR A 27 5.361 3.990 10.555 1.00 0.00 C ATOM 364 O TYR A 27 6.249 4.807 10.779 1.00 0.00 O ATOM 365 CB TYR A 27 4.337 5.520 8.800 1.00 0.00 C ATOM 366 CG TYR A 27 5.333 5.133 7.720 1.00 0.00 C ATOM 367 CD1 TYR A 27 4.868 4.352 6.656 1.00 0.00 C ATOM 368 CD2 TYR A 27 6.723 5.261 7.916 1.00 0.00 C ATOM 369 CE1 TYR A 27 5.741 3.503 5.967 1.00 0.00 C ATOM 370 CE2 TYR A 27 7.611 4.438 7.199 1.00 0.00 C ATOM 371 CZ TYR A 27 7.108 3.497 6.285 1.00 0.00 C ATOM 372 OH TYR A 27 7.930 2.552 5.745 1.00 0.00 O ATOM 0 H TYR A 27 2.860 5.741 10.823 1.00 0.00 H new ATOM 0 HA TYR A 27 3.745 3.532 9.215 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.393 5.804 8.335 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.706 6.396 9.333 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.829 4.405 6.365 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.106 5.990 8.615 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.363 2.853 5.191 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.676 4.529 7.351 1.00 0.00 H new ATOM 0 HH TYR A 27 7.390 1.835 5.352 1.00 0.00 H new ATOM 382 N GLN A 28 5.448 2.724 10.955 1.00 0.00 N ATOM 383 CA GLN A 28 6.687 2.137 11.422 1.00 0.00 C ATOM 384 C GLN A 28 7.650 1.976 10.242 1.00 0.00 C ATOM 385 O GLN A 28 7.234 1.775 9.098 1.00 0.00 O ATOM 386 CB GLN A 28 6.404 0.793 12.107 1.00 0.00 C ATOM 387 CG GLN A 28 7.469 0.416 13.145 1.00 0.00 C ATOM 388 CD GLN A 28 7.425 1.345 14.353 1.00 0.00 C ATOM 389 OE1 GLN A 28 8.245 2.243 14.488 1.00 0.00 O ATOM 390 NE2 GLN A 28 6.452 1.145 15.238 1.00 0.00 N ATOM 0 H GLN A 28 4.656 2.081 10.962 1.00 0.00 H new ATOM 0 HA GLN A 28 7.155 2.792 12.157 1.00 0.00 H new ATOM 0 HB2 GLN A 28 5.429 0.837 12.593 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.348 0.010 11.351 1.00 0.00 H new ATOM 0 HG2 GLN A 28 7.314 -0.613 13.470 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.457 0.460 12.687 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.783 0.388 15.098 1.00 0.00 H new ATOM 0 HE22 GLN A 28 6.375 1.749 16.056 1.00 0.00 H new ATOM 399 N GLU A 29 8.941 2.057 10.551 1.00 0.00 N ATOM 400 CA GLU A 29 10.029 2.022 9.597 1.00 0.00 C ATOM 401 C GLU A 29 9.959 0.787 8.706 1.00 0.00 C ATOM 402 O GLU A 29 9.841 -0.339 9.186 1.00 0.00 O ATOM 403 CB GLU A 29 11.362 2.038 10.356 1.00 0.00 C ATOM 404 CG GLU A 29 11.554 3.293 11.215 1.00 0.00 C ATOM 405 CD GLU A 29 12.825 3.166 12.043 1.00 0.00 C ATOM 406 OE1 GLU A 29 13.894 3.509 11.496 1.00 0.00 O ATOM 407 OE2 GLU A 29 12.702 2.698 13.195 1.00 0.00 O ATOM 0 H GLU A 29 9.264 2.153 11.514 1.00 0.00 H new ATOM 0 HA GLU A 29 9.948 2.898 8.954 1.00 0.00 H new ATOM 0 HB2 GLU A 29 11.419 1.156 10.995 1.00 0.00 H new ATOM 0 HB3 GLU A 29 12.181 1.967 9.640 1.00 0.00 H new ATOM 0 HG2 GLU A 29 11.612 4.175 10.577 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.694 3.430 11.871 1.00 0.00 H new ATOM 414 N GLY A 30 10.056 1.012 7.397 1.00 0.00 N ATOM 415 CA GLY A 30 10.215 -0.048 6.418 1.00 0.00 C ATOM 416 C GLY A 30 8.934 -0.843 6.190 1.00 0.00 C ATOM 417 O GLY A 30 8.954 -1.811 5.431 1.00 0.00 O ATOM 0 H GLY A 30 10.026 1.946 6.988 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.542 0.384 5.472 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.003 -0.725 6.748 1.00 0.00 H new ATOM 421 N GLN A 31 7.806 -0.442 6.787 1.00 0.00 N ATOM 422 CA GLN A 31 6.536 -1.014 6.384 1.00 0.00 C ATOM 423 C GLN A 31 6.276 -0.564 4.945 1.00 0.00 C ATOM 424 O GLN A 31 6.216 0.639 4.697 1.00 0.00 O ATOM 425 CB GLN A 31 5.432 -0.518 7.320 1.00 0.00 C ATOM 426 CG GLN A 31 5.581 -1.046 8.753 1.00 0.00 C ATOM 427 CD GLN A 31 4.440 -0.605 9.676 1.00 0.00 C ATOM 428 OE1 GLN A 31 4.023 -1.346 10.559 1.00 0.00 O ATOM 429 NE2 GLN A 31 3.933 0.615 9.513 1.00 0.00 N ATOM 0 H GLN A 31 7.754 0.256 7.529 1.00 0.00 H new ATOM 0 HA GLN A 31 6.553 -2.102 6.439 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.440 0.572 7.337 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.463 -0.823 6.925 1.00 0.00 H new ATOM 0 HG2 GLN A 31 5.622 -2.135 8.730 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.529 -0.700 9.165 1.00 0.00 H new ATOM 0 HE21 GLN A 31 4.290 1.221 8.774 1.00 0.00 H new ATOM 0 HE22 GLN A 31 3.188 0.944 10.127 1.00 0.00 H new ATOM 438 N LEU A 32 6.163 -1.504 4.008 1.00 0.00 N ATOM 439 CA LEU A 32 5.835 -1.260 2.608 1.00 0.00 C ATOM 440 C LEU A 32 4.646 -2.162 2.290 1.00 0.00 C ATOM 441 O LEU A 32 4.575 -3.257 2.847 1.00 0.00 O ATOM 442 CB LEU A 32 7.014 -1.662 1.703 1.00 0.00 C ATOM 443 CG LEU A 32 7.945 -0.525 1.257 1.00 0.00 C ATOM 444 CD1 LEU A 32 8.761 0.107 2.384 1.00 0.00 C ATOM 445 CD2 LEU A 32 8.946 -1.092 0.243 1.00 0.00 C ATOM 0 H LEU A 32 6.303 -2.493 4.213 1.00 0.00 H new ATOM 0 HA LEU A 32 5.616 -0.206 2.439 1.00 0.00 H new ATOM 0 HB2 LEU A 32 7.611 -2.407 2.229 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.613 -2.146 0.812 1.00 0.00 H new ATOM 0 HG LEU A 32 7.298 0.251 0.848 1.00 0.00 H new ATOM 0 HD11 LEU A 32 9.389 0.900 1.978 1.00 0.00 H new ATOM 0 HD12 LEU A 32 8.087 0.525 3.131 1.00 0.00 H new ATOM 0 HD13 LEU A 32 9.390 -0.653 2.848 1.00 0.00 H new ATOM 0 HD21 LEU A 32 9.618 -0.300 -0.087 1.00 0.00 H new ATOM 0 HD22 LEU A 32 9.526 -1.888 0.710 1.00 0.00 H new ATOM 0 HD23 LEU A 32 8.407 -1.492 -0.616 1.00 0.00 H new ATOM 457 N CYS A 33 3.758 -1.757 1.377 1.00 0.00 N ATOM 458 CA CYS A 33 2.695 -2.613 0.859 1.00 0.00 C ATOM 459 C CYS A 33 3.243 -4.005 0.523 1.00 0.00 C ATOM 460 O CYS A 33 2.642 -5.011 0.885 1.00 0.00 O ATOM 461 CB CYS A 33 2.047 -1.986 -0.349 1.00 0.00 C ATOM 462 SG CYS A 33 0.900 -0.652 0.086 1.00 0.00 S ATOM 0 H CYS A 33 3.760 -0.819 0.976 1.00 0.00 H new ATOM 0 HA CYS A 33 1.934 -2.723 1.632 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.821 -1.594 -1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.511 -2.753 -0.908 1.00 0.00 H new ATOM 467 N GLU A 34 4.412 -4.082 -0.120 1.00 0.00 N ATOM 468 CA GLU A 34 5.020 -5.365 -0.458 1.00 0.00 C ATOM 469 C GLU A 34 5.128 -6.322 0.745 1.00 0.00 C ATOM 470 O GLU A 34 5.034 -7.536 0.573 1.00 0.00 O ATOM 471 CB GLU A 34 6.358 -5.158 -1.186 1.00 0.00 C ATOM 472 CG GLU A 34 7.598 -5.153 -0.278 1.00 0.00 C ATOM 473 CD GLU A 34 8.881 -4.996 -1.082 1.00 0.00 C ATOM 474 OE1 GLU A 34 9.013 -5.729 -2.086 1.00 0.00 O ATOM 475 OE2 GLU A 34 9.712 -4.161 -0.668 1.00 0.00 O ATOM 0 H GLU A 34 4.953 -3.269 -0.415 1.00 0.00 H new ATOM 0 HA GLU A 34 4.346 -5.870 -1.151 1.00 0.00 H new ATOM 0 HB2 GLU A 34 6.475 -5.945 -1.931 1.00 0.00 H new ATOM 0 HB3 GLU A 34 6.318 -4.212 -1.726 1.00 0.00 H new ATOM 0 HG2 GLU A 34 7.518 -4.340 0.443 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.636 -6.082 0.292 1.00 0.00 H new ATOM 482 N ASN A 35 5.337 -5.780 1.954 1.00 0.00 N ATOM 483 CA ASN A 35 5.478 -6.533 3.200 1.00 0.00 C ATOM 484 C ASN A 35 4.270 -6.347 4.126 1.00 0.00 C ATOM 485 O ASN A 35 4.385 -6.528 5.339 1.00 0.00 O ATOM 486 CB ASN A 35 6.811 -6.182 3.885 1.00 0.00 C ATOM 487 CG ASN A 35 6.927 -4.760 4.417 1.00 0.00 C ATOM 488 OD1 ASN A 35 6.076 -4.250 5.137 1.00 0.00 O ATOM 489 ND2 ASN A 35 8.034 -4.104 4.101 1.00 0.00 N ATOM 0 H ASN A 35 5.414 -4.772 2.091 1.00 0.00 H new ATOM 0 HA ASN A 35 5.500 -7.596 2.958 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.966 -6.874 4.713 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.619 -6.351 3.173 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.187 -3.161 4.458 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.733 -4.542 3.501 1.00 0.00 H new ATOM 496 N CYS A 36 3.110 -6.013 3.559 1.00 0.00 N ATOM 497 CA CYS A 36 1.850 -5.891 4.273 1.00 0.00 C ATOM 498 C CYS A 36 1.152 -7.250 4.291 1.00 0.00 C ATOM 499 O CYS A 36 1.129 -7.960 3.286 1.00 0.00 O ATOM 500 CB CYS A 36 1.038 -4.861 3.542 1.00 0.00 C ATOM 501 SG CYS A 36 -0.523 -4.464 4.326 1.00 0.00 S ATOM 0 H CYS A 36 3.025 -5.815 2.562 1.00 0.00 H new ATOM 0 HA CYS A 36 1.990 -5.583 5.309 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.627 -3.949 3.449 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.843 -5.219 2.531 1.00 0.00 H new ATOM 506 N ALA A 37 0.551 -7.627 5.420 1.00 0.00 N ATOM 507 CA ALA A 37 -0.173 -8.888 5.536 1.00 0.00 C ATOM 508 C ALA A 37 -1.349 -8.979 4.561 1.00 0.00 C ATOM 509 O ALA A 37 -1.847 -10.073 4.306 1.00 0.00 O ATOM 510 CB ALA A 37 -0.645 -9.077 6.975 1.00 0.00 C ATOM 0 H ALA A 37 0.553 -7.069 6.274 1.00 0.00 H new ATOM 0 HA ALA A 37 0.513 -9.692 5.269 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.186 -10.020 7.060 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.217 -9.092 7.642 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.304 -8.254 7.253 1.00 0.00 H new ATOM 516 N PHE A 38 -1.801 -7.841 4.025 1.00 0.00 N ATOM 517 CA PHE A 38 -2.873 -7.780 3.044 1.00 0.00 C ATOM 518 C PHE A 38 -2.336 -7.592 1.625 1.00 0.00 C ATOM 519 O PHE A 38 -3.123 -7.348 0.709 1.00 0.00 O ATOM 520 CB PHE A 38 -3.848 -6.672 3.454 1.00 0.00 C ATOM 521 CG PHE A 38 -4.315 -6.767 4.900 1.00 0.00 C ATOM 522 CD1 PHE A 38 -4.723 -8.007 5.434 1.00 0.00 C ATOM 523 CD2 PHE A 38 -4.277 -5.634 5.737 1.00 0.00 C ATOM 524 CE1 PHE A 38 -5.146 -8.101 6.770 1.00 0.00 C ATOM 525 CE2 PHE A 38 -4.700 -5.731 7.074 1.00 0.00 C ATOM 526 CZ PHE A 38 -5.147 -6.960 7.588 1.00 0.00 C ATOM 0 H PHE A 38 -1.422 -6.926 4.269 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.407 -8.730 3.027 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.370 -5.705 3.299 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.718 -6.706 2.798 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.710 -8.890 4.812 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.922 -4.690 5.351 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -5.471 -9.051 7.168 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -4.681 -4.857 7.709 1.00 0.00 H new ATOM 0 HZ PHE A 38 -5.490 -7.027 8.610 1.00 0.00 H new ATOM 536 N TRP A 39 -1.026 -7.742 1.416 1.00 0.00 N ATOM 537 CA TRP A 39 -0.458 -7.756 0.081 1.00 0.00 C ATOM 538 C TRP A 39 -1.082 -8.882 -0.745 1.00 0.00 C ATOM 539 O TRP A 39 -1.320 -9.973 -0.229 1.00 0.00 O ATOM 540 CB TRP A 39 1.057 -7.957 0.172 1.00 0.00 C ATOM 541 CG TRP A 39 1.783 -7.872 -1.134 1.00 0.00 C ATOM 542 CD1 TRP A 39 2.503 -8.861 -1.707 1.00 0.00 C ATOM 543 CD2 TRP A 39 1.867 -6.738 -2.044 1.00 0.00 C ATOM 544 NE1 TRP A 39 3.022 -8.420 -2.906 1.00 0.00 N ATOM 545 CE2 TRP A 39 2.666 -7.113 -3.164 1.00 0.00 C ATOM 546 CE3 TRP A 39 1.357 -5.423 -2.033 1.00 0.00 C ATOM 547 CZ2 TRP A 39 2.948 -6.228 -4.215 1.00 0.00 C ATOM 548 CZ3 TRP A 39 1.652 -4.524 -3.070 1.00 0.00 C ATOM 549 CH2 TRP A 39 2.454 -4.916 -4.150 1.00 0.00 C ATOM 0 H TRP A 39 -0.342 -7.856 2.164 1.00 0.00 H new ATOM 0 HA TRP A 39 -0.669 -6.804 -0.407 1.00 0.00 H new ATOM 0 HB2 TRP A 39 1.468 -7.208 0.849 1.00 0.00 H new ATOM 0 HB3 TRP A 39 1.253 -8.932 0.618 1.00 0.00 H new ATOM 0 HD1 TRP A 39 2.650 -9.846 -1.290 1.00 0.00 H new ATOM 0 HE1 TRP A 39 3.598 -8.990 -3.525 1.00 0.00 H new ATOM 0 HE3 TRP A 39 0.730 -5.103 -1.214 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 3.536 -6.551 -5.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 1.257 -3.520 -3.035 1.00 0.00 H new ATOM 0 HH2 TRP A 39 2.692 -4.209 -4.931 1.00 0.00 H new ATOM 560 N GLY A 40 -1.338 -8.619 -2.028 1.00 0.00 N ATOM 561 CA GLY A 40 -1.655 -9.652 -2.996 1.00 0.00 C ATOM 562 C GLY A 40 -0.352 -10.129 -3.625 1.00 0.00 C ATOM 563 O GLY A 40 0.430 -10.829 -2.986 1.00 0.00 O ATOM 0 H GLY A 40 -1.329 -7.677 -2.419 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.170 -10.482 -2.512 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.327 -9.263 -3.761 1.00 0.00 H new ATOM 567 N GLU A 41 -0.113 -9.711 -4.869 1.00 0.00 N ATOM 568 CA GLU A 41 1.106 -9.966 -5.610 1.00 0.00 C ATOM 569 C GLU A 41 1.436 -8.703 -6.398 1.00 0.00 C ATOM 570 O GLU A 41 0.568 -7.846 -6.600 1.00 0.00 O ATOM 571 CB GLU A 41 0.924 -11.159 -6.559 1.00 0.00 C ATOM 572 CG GLU A 41 0.733 -12.477 -5.798 1.00 0.00 C ATOM 573 CD GLU A 41 0.645 -13.674 -6.738 1.00 0.00 C ATOM 574 OE1 GLU A 41 1.435 -13.696 -7.707 1.00 0.00 O ATOM 575 OE2 GLU A 41 -0.209 -14.546 -6.470 1.00 0.00 O ATOM 0 H GLU A 41 -0.793 -9.167 -5.400 1.00 0.00 H new ATOM 0 HA GLU A 41 1.919 -10.215 -4.928 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.061 -10.983 -7.201 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.794 -11.240 -7.210 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.564 -12.620 -5.107 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.175 -12.420 -5.198 1.00 0.00 H new ATOM 582 N ALA A 42 2.691 -8.610 -6.846 1.00 0.00 N ATOM 583 CA ALA A 42 3.114 -7.578 -7.774 1.00 0.00 C ATOM 584 C ALA A 42 2.498 -7.851 -9.141 1.00 0.00 C ATOM 585 O ALA A 42 2.341 -9.004 -9.536 1.00 0.00 O ATOM 586 CB ALA A 42 4.639 -7.501 -7.846 1.00 0.00 C ATOM 0 H ALA A 42 3.435 -9.251 -6.571 1.00 0.00 H new ATOM 0 HA ALA A 42 2.765 -6.607 -7.422 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.931 -6.720 -8.548 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.039 -7.269 -6.859 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.036 -8.459 -8.183 1.00 0.00 H new ATOM 592 N VAL A 43 2.134 -6.781 -9.843 1.00 0.00 N ATOM 593 CA VAL A 43 1.451 -6.829 -11.122 1.00 0.00 C ATOM 594 C VAL A 43 2.390 -6.289 -12.205 1.00 0.00 C ATOM 595 O VAL A 43 2.664 -6.986 -13.178 1.00 0.00 O ATOM 596 CB VAL A 43 0.121 -6.066 -11.003 1.00 0.00 C ATOM 597 CG1 VAL A 43 -0.613 -6.006 -12.349 1.00 0.00 C ATOM 598 CG2 VAL A 43 -0.821 -6.708 -9.963 1.00 0.00 C ATOM 0 H VAL A 43 2.314 -5.829 -9.523 1.00 0.00 H new ATOM 0 HA VAL A 43 1.198 -7.848 -11.413 1.00 0.00 H new ATOM 0 HB VAL A 43 0.380 -5.058 -10.679 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.549 -5.460 -12.229 1.00 0.00 H new ATOM 0 HG12 VAL A 43 0.013 -5.497 -13.082 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -0.825 -7.018 -12.693 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.748 -6.138 -9.911 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.042 -7.734 -10.257 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.339 -6.706 -8.985 1.00 0.00 H new ATOM 608 N GLN A 44 2.895 -5.059 -12.046 1.00 0.00 N ATOM 609 CA GLN A 44 3.801 -4.437 -13.001 1.00 0.00 C ATOM 610 C GLN A 44 4.597 -3.298 -12.364 1.00 0.00 C ATOM 611 O GLN A 44 4.109 -2.687 -11.423 1.00 0.00 O ATOM 612 CB GLN A 44 3.005 -3.937 -14.202 1.00 0.00 C ATOM 613 CG GLN A 44 1.960 -2.880 -13.833 1.00 0.00 C ATOM 614 CD GLN A 44 1.383 -2.247 -15.090 1.00 0.00 C ATOM 615 OE1 GLN A 44 0.229 -2.465 -15.442 1.00 0.00 O ATOM 616 NE2 GLN A 44 2.189 -1.443 -15.774 1.00 0.00 N ATOM 0 H GLN A 44 2.680 -4.469 -11.242 1.00 0.00 H new ATOM 0 HA GLN A 44 4.523 -5.184 -13.331 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.692 -3.518 -14.937 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.506 -4.782 -14.677 1.00 0.00 H new ATOM 0 HG2 GLN A 44 1.162 -3.337 -13.248 1.00 0.00 H new ATOM 0 HG3 GLN A 44 2.415 -2.112 -13.207 1.00 0.00 H new ATOM 0 HE21 GLN A 44 3.144 -1.284 -15.452 1.00 0.00 H new ATOM 0 HE22 GLN A 44 1.853 -0.985 -16.621 1.00 0.00 H new ATOM 625 N ASP A 45 5.798 -3.020 -12.888 1.00 0.00 N ATOM 626 CA ASP A 45 6.682 -1.895 -12.563 1.00 0.00 C ATOM 627 C ASP A 45 6.571 -1.328 -11.137 1.00 0.00 C ATOM 628 O ASP A 45 6.441 -0.126 -10.922 1.00 0.00 O ATOM 629 CB ASP A 45 6.629 -0.823 -13.663 1.00 0.00 C ATOM 630 CG ASP A 45 5.297 -0.096 -13.800 1.00 0.00 C ATOM 631 OD1 ASP A 45 4.347 -0.676 -14.374 1.00 0.00 O ATOM 632 OD2 ASP A 45 5.209 1.087 -13.406 1.00 0.00 O ATOM 0 H ASP A 45 6.207 -3.621 -13.604 1.00 0.00 H new ATOM 0 HA ASP A 45 7.686 -2.319 -12.548 1.00 0.00 H new ATOM 0 HB2 ASP A 45 7.408 -0.086 -13.467 1.00 0.00 H new ATOM 0 HB3 ASP A 45 6.868 -1.293 -14.617 1.00 0.00 H new ATOM 637 N GLY A 46 6.710 -2.208 -10.145 1.00 0.00 N ATOM 638 CA GLY A 46 6.749 -1.837 -8.732 1.00 0.00 C ATOM 639 C GLY A 46 5.370 -1.496 -8.157 1.00 0.00 C ATOM 640 O GLY A 46 5.272 -0.861 -7.108 1.00 0.00 O ATOM 0 H GLY A 46 6.800 -3.212 -10.303 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.181 -2.658 -8.160 1.00 0.00 H new ATOM 0 HA3 GLY A 46 7.410 -0.979 -8.607 1.00 0.00 H new ATOM 644 N TRP A 47 4.301 -1.946 -8.814 1.00 0.00 N ATOM 645 CA TRP A 47 2.925 -1.874 -8.381 1.00 0.00 C ATOM 646 C TRP A 47 2.374 -3.282 -8.236 1.00 0.00 C ATOM 647 O TRP A 47 2.724 -4.174 -9.013 1.00 0.00 O ATOM 648 CB TRP A 47 2.094 -1.111 -9.409 1.00 0.00 C ATOM 649 CG TRP A 47 2.524 0.287 -9.682 1.00 0.00 C ATOM 650 CD1 TRP A 47 3.470 0.667 -10.564 1.00 0.00 C ATOM 651 CD2 TRP A 47 2.035 1.506 -9.067 1.00 0.00 C ATOM 652 NE1 TRP A 47 3.657 2.029 -10.476 1.00 0.00 N ATOM 653 CE2 TRP A 47 2.795 2.601 -9.564 1.00 0.00 C ATOM 654 CE3 TRP A 47 0.987 1.799 -8.176 1.00 0.00 C ATOM 655 CZ2 TRP A 47 2.570 3.916 -9.136 1.00 0.00 C ATOM 656 CZ3 TRP A 47 0.786 3.103 -7.697 1.00 0.00 C ATOM 657 CH2 TRP A 47 1.599 4.154 -8.151 1.00 0.00 C ATOM 0 H TRP A 47 4.391 -2.399 -9.723 1.00 0.00 H new ATOM 0 HA TRP A 47 2.875 -1.354 -7.424 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.112 -1.666 -10.347 1.00 0.00 H new ATOM 0 HB3 TRP A 47 1.058 -1.093 -9.069 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.999 0.007 -11.235 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.347 2.549 -11.018 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.326 1.008 -7.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 3.135 4.734 -9.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 0.004 3.298 -6.978 1.00 0.00 H new ATOM 0 HH2 TRP A 47 1.477 5.146 -7.742 1.00 0.00 H new ATOM 668 N GLY A 48 1.491 -3.471 -7.259 1.00 0.00 N ATOM 669 CA GLY A 48 0.810 -4.719 -7.017 1.00 0.00 C ATOM 670 C GLY A 48 -0.495 -4.496 -6.277 1.00 0.00 C ATOM 671 O GLY A 48 -0.892 -3.364 -5.999 1.00 0.00 O ATOM 0 H GLY A 48 1.230 -2.735 -6.602 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.613 -5.219 -7.965 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.453 -5.380 -6.436 1.00 0.00 H new ATOM 675 N ARG A 49 -1.197 -5.594 -6.019 1.00 0.00 N ATOM 676 CA ARG A 49 -2.530 -5.548 -5.455 1.00 0.00 C ATOM 677 C ARG A 49 -2.522 -5.555 -3.926 1.00 0.00 C ATOM 678 O ARG A 49 -1.662 -6.187 -3.314 1.00 0.00 O ATOM 679 CB ARG A 49 -3.265 -6.752 -6.015 1.00 0.00 C ATOM 680 CG ARG A 49 -3.370 -6.612 -7.528 1.00 0.00 C ATOM 681 CD ARG A 49 -4.404 -7.600 -8.018 1.00 0.00 C ATOM 682 NE ARG A 49 -5.747 -7.005 -7.899 1.00 0.00 N ATOM 683 CZ ARG A 49 -6.380 -6.325 -8.866 1.00 0.00 C ATOM 684 NH1 ARG A 49 -5.769 -6.043 -10.019 1.00 0.00 N ATOM 685 NH2 ARG A 49 -7.629 -5.906 -8.712 1.00 0.00 N ATOM 0 H ARG A 49 -0.853 -6.538 -6.197 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.026 -4.616 -5.726 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -2.735 -7.669 -5.758 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -4.259 -6.824 -5.574 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -3.656 -5.595 -7.798 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.405 -6.806 -7.997 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -4.204 -7.868 -9.055 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -4.349 -8.519 -7.435 1.00 0.00 H new ATOM 0 HE ARG A 49 -6.234 -7.120 -7.010 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -4.807 -6.346 -10.174 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -6.264 -5.525 -10.745 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -8.128 -6.099 -7.844 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.090 -5.390 -9.462 1.00 0.00 H new ATOM 699 N CYS A 50 -3.516 -4.883 -3.334 1.00 0.00 N ATOM 700 CA CYS A 50 -3.789 -4.844 -1.905 1.00 0.00 C ATOM 701 C CYS A 50 -5.168 -5.467 -1.669 1.00 0.00 C ATOM 702 O CYS A 50 -6.186 -4.933 -2.108 1.00 0.00 O ATOM 703 CB CYS A 50 -3.743 -3.417 -1.435 1.00 0.00 C ATOM 704 SG CYS A 50 -4.319 -3.384 0.267 1.00 0.00 S ATOM 0 H CYS A 50 -4.181 -4.326 -3.871 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.044 -5.407 -1.343 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.728 -3.024 -1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.372 -2.787 -2.064 1.00 0.00 H new ATOM 709 N THR A 51 -5.211 -6.630 -1.020 1.00 0.00 N ATOM 710 CA THR A 51 -6.364 -7.523 -1.052 1.00 0.00 C ATOM 711 C THR A 51 -7.452 -7.115 -0.052 1.00 0.00 C ATOM 712 O THR A 51 -7.901 -7.931 0.755 1.00 0.00 O ATOM 713 CB THR A 51 -5.892 -8.973 -0.850 1.00 0.00 C ATOM 714 OG1 THR A 51 -5.181 -9.122 0.364 1.00 0.00 O ATOM 715 CG2 THR A 51 -4.990 -9.414 -2.006 1.00 0.00 C ATOM 0 H THR A 51 -4.439 -6.980 -0.453 1.00 0.00 H new ATOM 0 HA THR A 51 -6.835 -7.445 -2.032 1.00 0.00 H new ATOM 0 HB THR A 51 -6.785 -9.598 -0.818 1.00 0.00 H new ATOM 0 HG1 THR A 51 -4.382 -8.556 0.347 1.00 0.00 H new ATOM 0 HG21 THR A 51 -4.667 -10.442 -1.844 1.00 0.00 H new ATOM 0 HG22 THR A 51 -5.543 -9.351 -2.943 1.00 0.00 H new ATOM 0 HG23 THR A 51 -4.117 -8.763 -2.055 1.00 0.00 H new ATOM 723 N HIS A 52 -7.915 -5.863 -0.094 1.00 0.00 N ATOM 724 CA HIS A 52 -9.056 -5.388 0.688 1.00 0.00 C ATOM 725 C HIS A 52 -10.007 -4.616 -0.235 1.00 0.00 C ATOM 726 O HIS A 52 -9.512 -3.919 -1.117 1.00 0.00 O ATOM 727 CB HIS A 52 -8.578 -4.528 1.869 1.00 0.00 C ATOM 728 CG HIS A 52 -8.070 -5.324 3.052 1.00 0.00 C ATOM 729 ND1 HIS A 52 -8.017 -6.703 3.151 1.00 0.00 N ATOM 730 CD2 HIS A 52 -7.622 -4.807 4.237 1.00 0.00 C ATOM 731 CE1 HIS A 52 -7.551 -7.016 4.370 1.00 0.00 C ATOM 732 NE2 HIS A 52 -7.293 -5.879 5.043 1.00 0.00 N ATOM 0 H HIS A 52 -7.500 -5.140 -0.682 1.00 0.00 H new ATOM 0 HA HIS A 52 -9.597 -6.235 1.111 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -7.784 -3.866 1.523 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -9.401 -3.894 2.199 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -8.285 -7.366 2.424 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -7.541 -3.761 4.493 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -7.407 -8.017 4.749 1.00 0.00 H new ATOM 741 N PRO A 53 -11.341 -4.739 -0.064 1.00 0.00 N ATOM 742 CA PRO A 53 -12.328 -4.127 -0.946 1.00 0.00 C ATOM 743 C PRO A 53 -12.047 -2.656 -1.241 1.00 0.00 C ATOM 744 O PRO A 53 -11.819 -2.303 -2.393 1.00 0.00 O ATOM 745 CB PRO A 53 -13.690 -4.331 -0.275 1.00 0.00 C ATOM 746 CG PRO A 53 -13.486 -5.635 0.488 1.00 0.00 C ATOM 747 CD PRO A 53 -12.027 -5.552 0.937 1.00 0.00 C ATOM 0 HA PRO A 53 -12.296 -4.601 -1.927 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -13.943 -3.506 0.391 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -14.495 -4.409 -1.005 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -14.165 -5.715 1.337 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -13.664 -6.504 -0.145 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -11.949 -5.101 1.926 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -11.583 -6.545 1.004 1.00 0.00 H new ATOM 755 N ASP A 54 -12.014 -1.809 -0.206 1.00 0.00 N ATOM 756 CA ASP A 54 -11.733 -0.376 -0.308 1.00 0.00 C ATOM 757 C ASP A 54 -10.235 -0.119 -0.516 1.00 0.00 C ATOM 758 O ASP A 54 -9.637 0.734 0.146 1.00 0.00 O ATOM 759 CB ASP A 54 -12.274 0.354 0.937 1.00 0.00 C ATOM 760 CG ASP A 54 -11.768 -0.216 2.255 1.00 0.00 C ATOM 761 OD1 ASP A 54 -10.650 -0.781 2.257 1.00 0.00 O ATOM 762 OD2 ASP A 54 -12.443 0.004 3.279 1.00 0.00 O ATOM 0 H ASP A 54 -12.187 -2.112 0.752 1.00 0.00 H new ATOM 0 HA ASP A 54 -12.245 0.023 -1.184 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -11.997 1.407 0.878 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -13.363 0.310 0.927 1.00 0.00 H new ATOM 767 N PHE A 55 -9.625 -0.870 -1.434 1.00 0.00 N ATOM 768 CA PHE A 55 -8.211 -0.790 -1.735 1.00 0.00 C ATOM 769 C PHE A 55 -7.938 -1.369 -3.119 1.00 0.00 C ATOM 770 O PHE A 55 -7.451 -0.652 -3.991 1.00 0.00 O ATOM 771 CB PHE A 55 -7.380 -1.475 -0.631 1.00 0.00 C ATOM 772 CG PHE A 55 -6.447 -0.510 0.061 1.00 0.00 C ATOM 773 CD1 PHE A 55 -5.615 0.292 -0.744 1.00 0.00 C ATOM 774 CD2 PHE A 55 -6.499 -0.294 1.456 1.00 0.00 C ATOM 775 CE1 PHE A 55 -5.006 1.433 -0.206 1.00 0.00 C ATOM 776 CE2 PHE A 55 -5.781 0.776 2.004 1.00 0.00 C ATOM 777 CZ PHE A 55 -5.126 1.690 1.166 1.00 0.00 C ATOM 0 H PHE A 55 -10.119 -1.563 -1.996 1.00 0.00 H new ATOM 0 HA PHE A 55 -7.903 0.255 -1.754 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -8.051 -1.919 0.104 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -6.801 -2.289 -1.067 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -5.446 0.027 -1.777 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -7.084 -0.944 2.090 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -4.450 2.107 -0.841 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -5.731 0.898 3.076 1.00 0.00 H new ATOM 0 HZ PHE A 55 -4.712 2.597 1.581 1.00 0.00 H new ATOM 787 N ASP A 56 -8.297 -2.642 -3.327 1.00 0.00 N ATOM 788 CA ASP A 56 -8.089 -3.361 -4.583 1.00 0.00 C ATOM 789 C ASP A 56 -8.706 -2.621 -5.781 1.00 0.00 C ATOM 790 O ASP A 56 -8.263 -2.813 -6.910 1.00 0.00 O ATOM 791 CB ASP A 56 -8.611 -4.800 -4.455 1.00 0.00 C ATOM 792 CG ASP A 56 -8.187 -5.669 -5.631 1.00 0.00 C ATOM 793 OD1 ASP A 56 -6.996 -6.045 -5.728 1.00 0.00 O ATOM 794 OD2 ASP A 56 -9.060 -5.970 -6.473 1.00 0.00 O ATOM 0 H ASP A 56 -8.749 -3.209 -2.610 1.00 0.00 H new ATOM 0 HA ASP A 56 -7.018 -3.405 -4.781 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -8.241 -5.239 -3.528 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -9.699 -4.786 -4.389 1.00 0.00 H new ATOM 799 N GLU A 57 -9.681 -1.734 -5.518 1.00 0.00 N ATOM 800 CA GLU A 57 -10.138 -0.659 -6.400 1.00 0.00 C ATOM 801 C GLU A 57 -9.029 -0.140 -7.321 1.00 0.00 C ATOM 802 O GLU A 57 -9.240 0.048 -8.517 1.00 0.00 O ATOM 803 CB GLU A 57 -10.599 0.547 -5.561 1.00 0.00 C ATOM 804 CG GLU A 57 -11.679 0.264 -4.515 1.00 0.00 C ATOM 805 CD GLU A 57 -12.077 1.543 -3.792 1.00 0.00 C ATOM 806 OE1 GLU A 57 -11.141 2.259 -3.367 1.00 0.00 O ATOM 807 OE2 GLU A 57 -13.292 1.806 -3.698 1.00 0.00 O ATOM 0 H GLU A 57 -10.195 -1.753 -4.637 1.00 0.00 H new ATOM 0 HA GLU A 57 -10.944 -1.083 -6.998 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -9.730 0.964 -5.053 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -10.971 1.315 -6.239 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -12.553 -0.174 -4.997 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -11.312 -0.467 -3.795 1.00 0.00 H new ATOM 814 N VAL A 58 -7.877 0.174 -6.723 1.00 0.00 N ATOM 815 CA VAL A 58 -6.711 0.712 -7.395 1.00 0.00 C ATOM 816 C VAL A 58 -5.538 -0.227 -7.148 1.00 0.00 C ATOM 817 O VAL A 58 -5.498 -0.953 -6.157 1.00 0.00 O ATOM 818 CB VAL A 58 -6.400 2.130 -6.890 1.00 0.00 C ATOM 819 CG1 VAL A 58 -7.385 3.142 -7.481 1.00 0.00 C ATOM 820 CG2 VAL A 58 -6.401 2.228 -5.358 1.00 0.00 C ATOM 0 H VAL A 58 -7.734 0.053 -5.720 1.00 0.00 H new ATOM 0 HA VAL A 58 -6.900 0.785 -8.466 1.00 0.00 H new ATOM 0 HB VAL A 58 -5.391 2.366 -7.228 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -7.148 4.139 -7.111 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -7.310 3.131 -8.568 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -8.400 2.877 -7.185 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -6.175 3.252 -5.059 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -7.382 1.946 -4.976 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -5.646 1.556 -4.950 1.00 0.00 H new ATOM 830 N LEU A 59 -4.565 -0.201 -8.052 1.00 0.00 N ATOM 831 CA LEU A 59 -3.344 -0.955 -7.906 1.00 0.00 C ATOM 832 C LEU A 59 -2.396 -0.112 -7.057 1.00 0.00 C ATOM 833 O LEU A 59 -2.178 1.053 -7.381 1.00 0.00 O ATOM 834 CB LEU A 59 -2.811 -1.209 -9.316 1.00 0.00 C ATOM 835 CG LEU A 59 -1.656 -2.204 -9.334 1.00 0.00 C ATOM 836 CD1 LEU A 59 -2.121 -3.610 -8.971 1.00 0.00 C ATOM 837 CD2 LEU A 59 -1.087 -2.251 -10.749 1.00 0.00 C ATOM 0 H LEU A 59 -4.610 0.350 -8.909 1.00 0.00 H new ATOM 0 HA LEU A 59 -3.474 -1.917 -7.411 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -3.619 -1.584 -9.944 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -2.480 -0.266 -9.751 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.913 -1.881 -8.605 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -1.271 -4.292 -8.994 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -2.553 -3.603 -7.970 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -2.872 -3.942 -9.688 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.258 -2.958 -10.785 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -1.865 -2.569 -11.444 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -0.731 -1.260 -11.031 1.00 0.00 H new ATOM 849 N VAL A 60 -1.858 -0.652 -5.963 1.00 0.00 N ATOM 850 CA VAL A 60 -1.029 0.128 -5.054 1.00 0.00 C ATOM 851 C VAL A 60 0.437 -0.048 -5.435 1.00 0.00 C ATOM 852 O VAL A 60 0.826 -1.079 -5.980 1.00 0.00 O ATOM 853 CB VAL A 60 -1.296 -0.257 -3.592 1.00 0.00 C ATOM 854 CG1 VAL A 60 -2.721 0.125 -3.174 1.00 0.00 C ATOM 855 CG2 VAL A 60 -1.054 -1.741 -3.315 1.00 0.00 C ATOM 0 H VAL A 60 -1.983 -1.626 -5.688 1.00 0.00 H new ATOM 0 HA VAL A 60 -1.285 1.184 -5.146 1.00 0.00 H new ATOM 0 HB VAL A 60 -0.580 0.307 -2.994 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.884 -0.159 -2.134 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -2.856 1.201 -3.282 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -3.438 -0.396 -3.809 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.259 -1.953 -2.266 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -1.714 -2.341 -3.942 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.016 -1.989 -3.539 1.00 0.00 H new ATOM 865 N LYS A 61 1.267 0.960 -5.187 1.00 0.00 N ATOM 866 CA LYS A 61 2.698 0.807 -5.337 1.00 0.00 C ATOM 867 C LYS A 61 3.162 -0.171 -4.270 1.00 0.00 C ATOM 868 O LYS A 61 2.804 -0.024 -3.106 1.00 0.00 O ATOM 869 CB LYS A 61 3.370 2.175 -5.202 1.00 0.00 C ATOM 870 CG LYS A 61 4.689 2.272 -5.980 1.00 0.00 C ATOM 871 CD LYS A 61 4.897 3.731 -6.414 1.00 0.00 C ATOM 872 CE LYS A 61 6.047 3.884 -7.415 1.00 0.00 C ATOM 873 NZ LYS A 61 7.352 3.513 -6.827 1.00 0.00 N ATOM 0 H LYS A 61 0.968 1.887 -4.882 1.00 0.00 H new ATOM 0 HA LYS A 61 2.966 0.416 -6.318 1.00 0.00 H new ATOM 0 HB2 LYS A 61 2.687 2.946 -5.558 1.00 0.00 H new ATOM 0 HB3 LYS A 61 3.560 2.378 -4.148 1.00 0.00 H new ATOM 0 HG2 LYS A 61 5.520 1.940 -5.358 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.663 1.618 -6.852 1.00 0.00 H new ATOM 0 HD2 LYS A 61 3.977 4.109 -6.861 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.100 4.343 -5.535 1.00 0.00 H new ATOM 0 HE2 LYS A 61 5.853 3.260 -8.287 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.088 4.916 -7.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 8.095 3.599 -7.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 7.567 4.147 -6.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 7.313 2.531 -6.486 1.00 0.00 H new ATOM 887 N ALA A 62 3.974 -1.151 -4.653 1.00 0.00 N ATOM 888 CA ALA A 62 4.568 -2.091 -3.710 1.00 0.00 C ATOM 889 C ALA A 62 5.371 -1.340 -2.644 1.00 0.00 C ATOM 890 O ALA A 62 5.403 -1.743 -1.483 1.00 0.00 O ATOM 891 CB ALA A 62 5.427 -3.096 -4.473 1.00 0.00 C ATOM 0 H ALA A 62 4.238 -1.316 -5.624 1.00 0.00 H new ATOM 0 HA ALA A 62 3.784 -2.641 -3.190 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.873 -3.801 -3.771 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.806 -3.638 -5.186 1.00 0.00 H new ATOM 0 HB3 ALA A 62 6.217 -2.568 -5.008 1.00 0.00 H new ATOM 897 N GLU A 63 5.987 -0.224 -3.050 1.00 0.00 N ATOM 898 CA GLU A 63 6.733 0.662 -2.170 1.00 0.00 C ATOM 899 C GLU A 63 5.836 1.658 -1.426 1.00 0.00 C ATOM 900 O GLU A 63 6.359 2.510 -0.711 1.00 0.00 O ATOM 901 CB GLU A 63 7.767 1.434 -2.988 1.00 0.00 C ATOM 902 CG GLU A 63 8.738 0.526 -3.753 1.00 0.00 C ATOM 903 CD GLU A 63 9.088 1.159 -5.089 1.00 0.00 C ATOM 904 OE1 GLU A 63 8.154 1.241 -5.921 1.00 0.00 O ATOM 905 OE2 GLU A 63 10.229 1.634 -5.250 1.00 0.00 O ATOM 0 H GLU A 63 5.976 0.089 -4.021 1.00 0.00 H new ATOM 0 HA GLU A 63 7.216 0.036 -1.419 1.00 0.00 H new ATOM 0 HB2 GLU A 63 7.250 2.080 -3.697 1.00 0.00 H new ATOM 0 HB3 GLU A 63 8.336 2.083 -2.322 1.00 0.00 H new ATOM 0 HG2 GLU A 63 9.643 0.369 -3.166 1.00 0.00 H new ATOM 0 HG3 GLU A 63 8.287 -0.454 -3.911 1.00 0.00 H new ATOM 912 N GLY A 64 4.516 1.604 -1.617 1.00 0.00 N ATOM 913 CA GLY A 64 3.578 2.467 -0.922 1.00 0.00 C ATOM 914 C GLY A 64 3.305 1.945 0.483 1.00 0.00 C ATOM 915 O GLY A 64 3.950 1.001 0.941 1.00 0.00 O ATOM 0 H GLY A 64 4.072 0.953 -2.265 1.00 0.00 H new ATOM 0 HA2 GLY A 64 3.979 3.479 -0.868 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.645 2.524 -1.482 1.00 0.00 H new ATOM 919 N TRP A 65 2.353 2.571 1.173 1.00 0.00 N ATOM 920 CA TRP A 65 1.900 2.149 2.490 1.00 0.00 C ATOM 921 C TRP A 65 0.532 2.764 2.742 1.00 0.00 C ATOM 922 O TRP A 65 0.205 3.758 2.094 1.00 0.00 O ATOM 923 CB TRP A 65 2.890 2.629 3.554 1.00 0.00 C ATOM 924 CG TRP A 65 2.531 2.292 4.967 1.00 0.00 C ATOM 925 CD1 TRP A 65 2.900 1.163 5.607 1.00 0.00 C ATOM 926 CD2 TRP A 65 1.736 3.059 5.926 1.00 0.00 C ATOM 927 NE1 TRP A 65 2.464 1.210 6.913 1.00 0.00 N ATOM 928 CE2 TRP A 65 1.756 2.364 7.170 1.00 0.00 C ATOM 929 CE3 TRP A 65 1.027 4.284 5.888 1.00 0.00 C ATOM 930 CZ2 TRP A 65 1.141 2.871 8.321 1.00 0.00 C ATOM 931 CZ3 TRP A 65 0.329 4.757 7.016 1.00 0.00 C ATOM 932 CH2 TRP A 65 0.413 4.067 8.238 1.00 0.00 C ATOM 0 H TRP A 65 1.869 3.398 0.824 1.00 0.00 H new ATOM 0 HA TRP A 65 1.837 1.062 2.538 1.00 0.00 H new ATOM 0 HB2 TRP A 65 3.868 2.201 3.334 1.00 0.00 H new ATOM 0 HB3 TRP A 65 2.989 3.711 3.471 1.00 0.00 H new ATOM 0 HD1 TRP A 65 3.452 0.348 5.164 1.00 0.00 H new ATOM 0 HE1 TRP A 65 2.643 0.481 7.604 1.00 0.00 H new ATOM 0 HE3 TRP A 65 1.021 4.866 4.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 1.226 2.347 9.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 -0.272 5.651 6.942 1.00 0.00 H new ATOM 0 HH2 TRP A 65 -0.084 4.458 9.114 1.00 0.00 H new ATOM 943 N CYS A 66 -0.233 2.213 3.694 1.00 0.00 N ATOM 944 CA CYS A 66 -1.488 2.787 4.150 1.00 0.00 C ATOM 945 C CYS A 66 -1.746 2.527 5.638 1.00 0.00 C ATOM 946 O CYS A 66 -1.092 1.697 6.270 1.00 0.00 O ATOM 947 CB CYS A 66 -2.623 2.256 3.323 1.00 0.00 C ATOM 948 SG CYS A 66 -3.167 0.666 3.983 1.00 0.00 S ATOM 0 H CYS A 66 0.013 1.345 4.170 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.416 3.867 4.025 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -3.451 2.965 3.327 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.307 2.141 2.286 1.00 0.00 H new ATOM 953 N SER A 67 -2.743 3.222 6.194 1.00 0.00 N ATOM 954 CA SER A 67 -3.119 3.077 7.591 1.00 0.00 C ATOM 955 C SER A 67 -3.614 1.666 7.921 1.00 0.00 C ATOM 956 O SER A 67 -3.363 1.193 9.027 1.00 0.00 O ATOM 957 CB SER A 67 -4.153 4.133 7.982 1.00 0.00 C ATOM 958 OG SER A 67 -5.338 3.948 7.242 1.00 0.00 O ATOM 0 H SER A 67 -3.308 3.900 5.682 1.00 0.00 H new ATOM 0 HA SER A 67 -2.219 3.236 8.185 1.00 0.00 H new ATOM 0 HB2 SER A 67 -4.367 4.066 9.049 1.00 0.00 H new ATOM 0 HB3 SER A 67 -3.753 5.130 7.799 1.00 0.00 H new ATOM 0 HG SER A 67 -5.166 4.139 6.296 1.00 0.00 H new ATOM 964 N VAL A 68 -4.311 0.988 6.995 1.00 0.00 N ATOM 965 CA VAL A 68 -4.794 -0.369 7.255 1.00 0.00 C ATOM 966 C VAL A 68 -3.661 -1.405 7.253 1.00 0.00 C ATOM 967 O VAL A 68 -3.942 -2.581 7.470 1.00 0.00 O ATOM 968 CB VAL A 68 -6.032 -0.809 6.440 1.00 0.00 C ATOM 969 CG1 VAL A 68 -6.959 0.370 6.221 1.00 0.00 C ATOM 970 CG2 VAL A 68 -5.813 -1.505 5.098 1.00 0.00 C ATOM 0 H VAL A 68 -4.548 1.355 6.073 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.180 -0.322 8.273 1.00 0.00 H new ATOM 0 HB VAL A 68 -6.458 -1.586 7.075 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -7.827 0.048 5.646 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.286 0.760 7.185 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.431 1.151 5.674 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -6.778 -1.749 4.653 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -5.262 -0.843 4.430 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -5.242 -2.421 5.252 1.00 0.00 H new ATOM 980 N TYR A 69 -2.401 -1.004 7.007 1.00 0.00 N ATOM 981 CA TYR A 69 -1.250 -1.895 7.106 1.00 0.00 C ATOM 982 C TYR A 69 -1.321 -2.756 8.368 1.00 0.00 C ATOM 983 O TYR A 69 -1.514 -2.236 9.467 1.00 0.00 O ATOM 984 CB TYR A 69 0.062 -1.093 7.102 1.00 0.00 C ATOM 985 CG TYR A 69 1.319 -1.946 7.189 1.00 0.00 C ATOM 986 CD1 TYR A 69 1.781 -2.418 8.433 1.00 0.00 C ATOM 987 CD2 TYR A 69 2.005 -2.311 6.016 1.00 0.00 C ATOM 988 CE1 TYR A 69 2.863 -3.311 8.490 1.00 0.00 C ATOM 989 CE2 TYR A 69 3.111 -3.174 6.081 1.00 0.00 C ATOM 990 CZ TYR A 69 3.518 -3.703 7.314 1.00 0.00 C ATOM 991 OH TYR A 69 4.588 -4.540 7.391 1.00 0.00 O ATOM 0 H TYR A 69 -2.161 -0.051 6.734 1.00 0.00 H new ATOM 0 HA TYR A 69 -1.271 -2.551 6.236 1.00 0.00 H new ATOM 0 HB2 TYR A 69 0.105 -0.495 6.192 1.00 0.00 H new ATOM 0 HB3 TYR A 69 0.051 -0.397 7.941 1.00 0.00 H new ATOM 0 HD1 TYR A 69 1.302 -2.092 9.345 1.00 0.00 H new ATOM 0 HD2 TYR A 69 1.679 -1.926 5.061 1.00 0.00 H new ATOM 0 HE1 TYR A 69 3.192 -3.697 9.443 1.00 0.00 H new ATOM 0 HE2 TYR A 69 3.649 -3.430 5.180 1.00 0.00 H new ATOM 0 HH TYR A 69 5.172 -4.396 6.618 1.00 0.00 H new ATOM 1001 N ALA A 70 -1.105 -4.062 8.210 1.00 0.00 N ATOM 1002 CA ALA A 70 -0.856 -4.981 9.307 1.00 0.00 C ATOM 1003 C ALA A 70 0.423 -5.738 8.953 1.00 0.00 C ATOM 1004 O ALA A 70 0.597 -6.082 7.783 1.00 0.00 O ATOM 1005 CB ALA A 70 -2.043 -5.934 9.467 1.00 0.00 C ATOM 0 H ALA A 70 -1.099 -4.514 7.296 1.00 0.00 H new ATOM 0 HA ALA A 70 -0.738 -4.459 10.256 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -1.850 -6.621 10.291 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -2.945 -5.359 9.677 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -2.180 -6.502 8.547 1.00 0.00 H new ATOM 1011 N PRO A 71 1.332 -5.972 9.909 1.00 0.00 N ATOM 1012 CA PRO A 71 2.561 -6.689 9.636 1.00 0.00 C ATOM 1013 C PRO A 71 2.263 -8.139 9.318 1.00 0.00 C ATOM 1014 O PRO A 71 1.372 -8.748 9.906 1.00 0.00 O ATOM 1015 CB PRO A 71 3.409 -6.571 10.899 1.00 0.00 C ATOM 1016 CG PRO A 71 2.371 -6.383 12.007 1.00 0.00 C ATOM 1017 CD PRO A 71 1.249 -5.607 11.313 1.00 0.00 C ATOM 0 HA PRO A 71 3.085 -6.277 8.773 1.00 0.00 H new ATOM 0 HB2 PRO A 71 4.013 -7.463 11.062 1.00 0.00 H new ATOM 0 HB3 PRO A 71 4.096 -5.726 10.844 1.00 0.00 H new ATOM 0 HG2 PRO A 71 2.019 -7.339 12.394 1.00 0.00 H new ATOM 0 HG3 PRO A 71 2.780 -5.829 12.851 1.00 0.00 H new ATOM 0 HD2 PRO A 71 0.276 -5.868 11.729 1.00 0.00 H new ATOM 0 HD3 PRO A 71 1.375 -4.533 11.447 1.00 0.00 H new ATOM 1025 N ALA A 72 3.052 -8.704 8.409 1.00 0.00 N ATOM 1026 CA ALA A 72 2.988 -10.111 8.095 1.00 0.00 C ATOM 1027 C ALA A 72 3.863 -10.846 9.096 1.00 0.00 C ATOM 1028 O ALA A 72 4.905 -11.415 8.770 1.00 0.00 O ATOM 1029 CB ALA A 72 3.407 -10.340 6.654 1.00 0.00 C ATOM 0 H ALA A 72 3.752 -8.191 7.873 1.00 0.00 H new ATOM 0 HA ALA A 72 1.972 -10.497 8.177 1.00 0.00 H new ATOM 0 HB1 ALA A 72 3.356 -11.404 6.425 1.00 0.00 H new ATOM 0 HB2 ALA A 72 2.738 -9.793 5.989 1.00 0.00 H new ATOM 0 HB3 ALA A 72 4.428 -9.987 6.512 1.00 0.00 H new ATOM 1035 N SER A 73 3.445 -10.766 10.349 1.00 0.00 N ATOM 1036 CA SER A 73 4.054 -11.454 11.469 1.00 0.00 C ATOM 1037 C SER A 73 2.985 -11.741 12.517 1.00 0.00 C ATOM 1038 O SER A 73 3.229 -12.646 13.343 1.00 0.00 O ATOM 1039 CB SER A 73 5.172 -10.603 12.067 1.00 0.00 C ATOM 1040 OG SER A 73 6.106 -10.242 11.064 1.00 0.00 O ATOM 1041 OXT SER A 73 1.958 -11.028 12.481 1.00 0.00 O ATOM 0 H SER A 73 2.642 -10.198 10.621 1.00 0.00 H new ATOM 0 HA SER A 73 4.488 -12.394 11.128 1.00 0.00 H new ATOM 0 HB2 SER A 73 4.752 -9.706 12.522 1.00 0.00 H new ATOM 0 HB3 SER A 73 5.675 -11.157 12.860 1.00 0.00 H new ATOM 0 HG SER A 73 6.816 -9.695 11.460 1.00 0.00 H new TER 1047 SER A 73 HETATM 1048 FE1 SF4 A 74 -0.589 -1.435 1.232 1.00 0.00 FE HETATM 1049 FE2 SF4 A 74 -1.194 -3.021 3.064 1.00 0.00 FE HETATM 1050 FE3 SF4 A 74 -2.816 -2.558 1.277 1.00 0.00 FE HETATM 1051 FE4 SF4 A 74 -2.303 -0.806 2.912 1.00 0.00 FE HETATM 1052 S1 SF4 A 74 -3.263 -2.684 3.360 1.00 0.00 S HETATM 1053 S2 SF4 A 74 -2.462 -0.494 0.802 1.00 0.00 S HETATM 1054 S3 SF4 A 74 -0.222 -1.103 3.342 1.00 0.00 S HETATM 1055 S4 SF4 A 74 -0.935 -3.562 0.987 1.00 0.00 S CONECT 462 1048 CONECT 501 1049 CONECT 704 1050 CONECT 948 1051 CONECT 1048 462 1053 1054 1055 CONECT 1049 501 1052 1054 1055 CONECT 1050 704 1052 1053 1055 CONECT 1051 948 1052 1053 1054 CONECT 1052 1049 1050 1051 CONECT 1053 1048 1050 1051 CONECT 1054 1048 1049 1051 CONECT 1055 1048 1049 1050 END