USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 277 hydrogens (2 hets) HEADER IGG BINDING DOMAIN 09-JUL-97 1ZDD TITLE DISULFIDE-STABILIZED MINI PROTEIN A DOMAIN, Z34C, NMR, TITLE 2 MINIMIZED MEAN STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: STABLE MINI PROTEIN A DOMAIN, Z34C; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 OTHER_DETAILS: STABLE, TWO-HELIX, IGG-BINDING VARIANT OF COMPND 6 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 1ZDD 1 VERSN REVDAT 1 17-SEP-97 1ZDD 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 1ZDD 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 : 48 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 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 A 40 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1ZDC RELATED DB: PDB DBREF 1ZDD A 6 40 PDB 1ZDD 1ZDD 6 40 SEQRES 1 A 35 PHE ASN MET GLN CYS GLN ARG ARG PHE TYR GLU ALA LEU SEQRES 2 A 35 HIS ASP PRO ASN LEU ASN GLU GLU GLN ARG ASN ALA LYS SEQRES 3 A 35 ILE LYS SER ILE ARG ASP ASP CYS NH2 HET NH2 A 40 3 HETNAM NH2 AMINO GROUP FORMUL 1 NH2 H2 N HELIX 1 H1 MET A 8 LEU A 18 1 11 HELIX 2 H2 GLU A 25 CYS A 39 1 15 SSBOND *** CYS A 10 CYS A 39 1555 1555 2.05 LINK N NH2 A 40 C CYS A 39 1555 1555 1.33 SITE *** AC1 2 ARG A 36 CYS A 39 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 Single : A 7 ASN : amide:sc= 0.387 K(o=0.39,f=-2.5!) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= 0.239 X(o=0.24,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0.376 K(o=0.38,f=-3.4!) USER MOD Single : A 22 ASN : amide:sc=-0.00973 X(o=-0.0097,f=0.31) USER MOD Single : A 24 ASN : amide:sc= -0.034 K(o=-0.034,f=-7!) USER MOD Single : A 27 GLN : amide:sc= 0.395 K(o=0.39,f=-4.6!) USER MOD Single : A 29 ASN : amide:sc= 0.893 K(o=0.89,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.014) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 71:sc= 0.858 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 6 11.041 -5.505 -0.719 1.00 0.00 N ATOM 2 CA PHE A 6 10.495 -5.010 -1.995 1.00 0.00 C ATOM 3 C PHE A 6 11.382 -3.936 -2.623 1.00 0.00 C ATOM 4 O PHE A 6 12.062 -3.190 -1.918 1.00 0.00 O ATOM 5 CB PHE A 6 9.075 -4.462 -1.813 1.00 0.00 C ATOM 6 CG PHE A 6 8.004 -5.524 -1.661 1.00 0.00 C ATOM 7 CD1 PHE A 6 7.454 -6.131 -2.807 1.00 0.00 C ATOM 8 CD2 PHE A 6 7.541 -5.896 -0.384 1.00 0.00 C ATOM 9 CE1 PHE A 6 6.409 -7.062 -2.680 1.00 0.00 C ATOM 10 CE2 PHE A 6 6.499 -6.832 -0.258 1.00 0.00 C ATOM 11 CZ PHE A 6 5.927 -7.408 -1.406 1.00 0.00 C ATOM 0 HA PHE A 6 10.466 -5.864 -2.671 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.058 -3.819 -0.933 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.828 -3.836 -2.671 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.836 -5.880 -3.785 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.986 -5.462 0.499 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.976 -7.512 -3.561 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.138 -7.109 0.722 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.117 -8.116 -1.309 1.00 0.00 H new ATOM 23 N ASN A 7 11.337 -3.857 -3.959 1.00 0.00 N ATOM 24 CA ASN A 7 11.958 -2.799 -4.747 1.00 0.00 C ATOM 25 C ASN A 7 11.411 -1.434 -4.326 1.00 0.00 C ATOM 26 O ASN A 7 10.305 -1.354 -3.800 1.00 0.00 O ATOM 27 CB ASN A 7 11.702 -3.044 -6.241 1.00 0.00 C ATOM 28 CG ASN A 7 10.209 -3.060 -6.575 1.00 0.00 C ATOM 29 OD1 ASN A 7 9.585 -2.010 -6.707 1.00 0.00 O ATOM 30 ND2 ASN A 7 9.630 -4.255 -6.711 1.00 0.00 N ATOM 0 H ASN A 7 10.853 -4.549 -4.532 1.00 0.00 H new ATOM 0 HA ASN A 7 13.033 -2.807 -4.569 1.00 0.00 H new ATOM 0 HB2 ASN A 7 12.195 -2.267 -6.825 1.00 0.00 H new ATOM 0 HB3 ASN A 7 12.149 -3.994 -6.534 1.00 0.00 H new ATOM 0 HD21 ASN A 7 8.636 -4.318 -6.932 1.00 0.00 H new ATOM 0 HD22 ASN A 7 10.181 -5.105 -6.594 1.00 0.00 H new ATOM 37 N MET A 8 12.187 -0.370 -4.557 1.00 0.00 N ATOM 38 CA MET A 8 11.897 0.972 -4.066 1.00 0.00 C ATOM 39 C MET A 8 10.487 1.448 -4.425 1.00 0.00 C ATOM 40 O MET A 8 9.808 2.016 -3.574 1.00 0.00 O ATOM 41 CB MET A 8 12.955 1.965 -4.568 1.00 0.00 C ATOM 42 CG MET A 8 14.364 1.639 -4.055 1.00 0.00 C ATOM 43 SD MET A 8 14.548 1.626 -2.249 1.00 0.00 S ATOM 44 CE MET A 8 16.299 1.187 -2.125 1.00 0.00 C ATOM 0 H MET A 8 13.048 -0.423 -5.101 1.00 0.00 H new ATOM 0 HA MET A 8 11.937 0.927 -2.978 1.00 0.00 H new ATOM 0 HB2 MET A 8 12.960 1.964 -5.658 1.00 0.00 H new ATOM 0 HB3 MET A 8 12.682 2.972 -4.252 1.00 0.00 H new ATOM 0 HG2 MET A 8 14.656 0.662 -4.441 1.00 0.00 H new ATOM 0 HG3 MET A 8 15.061 2.367 -4.470 1.00 0.00 H new ATOM 0 HE1 MET A 8 16.587 1.134 -1.075 1.00 0.00 H new ATOM 0 HE2 MET A 8 16.466 0.219 -2.597 1.00 0.00 H new ATOM 0 HE3 MET A 8 16.900 1.944 -2.628 1.00 0.00 H new ATOM 54 N GLN A 9 10.039 1.226 -5.667 1.00 0.00 N ATOM 55 CA GLN A 9 8.711 1.627 -6.116 1.00 0.00 C ATOM 56 C GLN A 9 7.633 1.012 -5.217 1.00 0.00 C ATOM 57 O GLN A 9 6.858 1.734 -4.591 1.00 0.00 O ATOM 58 CB GLN A 9 8.528 1.222 -7.586 1.00 0.00 C ATOM 59 CG GLN A 9 7.187 1.704 -8.153 1.00 0.00 C ATOM 60 CD GLN A 9 6.918 1.113 -9.533 1.00 0.00 C ATOM 61 OE1 GLN A 9 6.967 1.818 -10.537 1.00 0.00 O ATOM 62 NE2 GLN A 9 6.628 -0.190 -9.585 1.00 0.00 N ATOM 0 H GLN A 9 10.593 0.762 -6.387 1.00 0.00 H new ATOM 0 HA GLN A 9 8.609 2.710 -6.044 1.00 0.00 H new ATOM 0 HB2 GLN A 9 9.343 1.636 -8.180 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.589 0.137 -7.673 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.382 1.425 -7.473 1.00 0.00 H new ATOM 0 HG3 GLN A 9 7.188 2.792 -8.216 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.598 -0.740 -8.727 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.437 -0.635 -10.483 1.00 0.00 H new ATOM 71 N CYS A 10 7.592 -0.323 -5.155 1.00 0.00 N ATOM 72 CA CYS A 10 6.616 -1.077 -4.378 1.00 0.00 C ATOM 73 C CYS A 10 6.712 -0.751 -2.887 1.00 0.00 C ATOM 74 O CYS A 10 5.693 -0.543 -2.235 1.00 0.00 O ATOM 75 CB CYS A 10 6.804 -2.567 -4.668 1.00 0.00 C ATOM 76 SG CYS A 10 6.268 -3.014 -6.340 1.00 0.00 S ATOM 0 H CYS A 10 8.252 -0.917 -5.656 1.00 0.00 H new ATOM 0 HA CYS A 10 5.608 -0.790 -4.676 1.00 0.00 H new ATOM 0 HB2 CYS A 10 7.854 -2.830 -4.543 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.241 -3.151 -3.940 1.00 0.00 H new ATOM 81 N GLN A 11 7.938 -0.687 -2.360 1.00 0.00 N ATOM 82 CA GLN A 11 8.250 -0.318 -0.987 1.00 0.00 C ATOM 83 C GLN A 11 7.587 1.015 -0.619 1.00 0.00 C ATOM 84 O GLN A 11 6.886 1.100 0.388 1.00 0.00 O ATOM 85 CB GLN A 11 9.777 -0.270 -0.852 1.00 0.00 C ATOM 86 CG GLN A 11 10.269 -0.112 0.589 1.00 0.00 C ATOM 87 CD GLN A 11 11.790 0.034 0.636 1.00 0.00 C ATOM 88 OE1 GLN A 11 12.303 0.981 1.228 1.00 0.00 O ATOM 89 NE2 GLN A 11 12.524 -0.892 0.012 1.00 0.00 N ATOM 0 H GLN A 11 8.772 -0.901 -2.907 1.00 0.00 H new ATOM 0 HA GLN A 11 7.853 -1.054 -0.287 1.00 0.00 H new ATOM 0 HB2 GLN A 11 10.198 -1.184 -1.271 1.00 0.00 H new ATOM 0 HB3 GLN A 11 10.159 0.559 -1.448 1.00 0.00 H new ATOM 0 HG2 GLN A 11 9.802 0.762 1.043 1.00 0.00 H new ATOM 0 HG3 GLN A 11 9.965 -0.977 1.178 1.00 0.00 H new ATOM 0 HE21 GLN A 11 12.066 -1.666 -0.470 1.00 0.00 H new ATOM 0 HE22 GLN A 11 13.542 -0.825 0.018 1.00 0.00 H new ATOM 98 N ARG A 12 7.798 2.047 -1.447 1.00 0.00 N ATOM 99 CA ARG A 12 7.216 3.371 -1.262 1.00 0.00 C ATOM 100 C ARG A 12 5.688 3.336 -1.374 1.00 0.00 C ATOM 101 O ARG A 12 5.014 4.023 -0.612 1.00 0.00 O ATOM 102 CB ARG A 12 7.824 4.360 -2.265 1.00 0.00 C ATOM 103 CG ARG A 12 9.259 4.730 -1.864 1.00 0.00 C ATOM 104 CD ARG A 12 9.935 5.599 -2.929 1.00 0.00 C ATOM 105 NE ARG A 12 10.179 4.838 -4.160 1.00 0.00 N ATOM 106 CZ ARG A 12 10.791 5.316 -5.255 1.00 0.00 C ATOM 107 NH1 ARG A 12 11.212 6.588 -5.303 1.00 0.00 N ATOM 108 NH2 ARG A 12 10.986 4.514 -6.310 1.00 0.00 N ATOM 0 H ARG A 12 8.388 1.978 -2.276 1.00 0.00 H new ATOM 0 HA ARG A 12 7.454 3.709 -0.254 1.00 0.00 H new ATOM 0 HB2 ARG A 12 7.822 3.921 -3.263 1.00 0.00 H new ATOM 0 HB3 ARG A 12 7.211 5.260 -2.312 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.246 5.263 -0.913 1.00 0.00 H new ATOM 0 HG3 ARG A 12 9.841 3.821 -1.712 1.00 0.00 H new ATOM 0 HD2 ARG A 12 9.307 6.462 -3.150 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.879 5.983 -2.543 1.00 0.00 H new ATOM 0 HE ARG A 12 9.858 3.870 -4.186 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.068 7.203 -4.502 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.676 6.940 -6.140 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.670 3.545 -6.279 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.451 4.873 -7.144 1.00 0.00 H new ATOM 122 N ARG A 13 5.137 2.544 -2.305 1.00 0.00 N ATOM 123 CA ARG A 13 3.693 2.388 -2.457 1.00 0.00 C ATOM 124 C ARG A 13 3.066 1.833 -1.172 1.00 0.00 C ATOM 125 O ARG A 13 2.066 2.376 -0.705 1.00 0.00 O ATOM 126 CB ARG A 13 3.370 1.521 -3.682 1.00 0.00 C ATOM 127 CG ARG A 13 3.606 2.293 -4.988 1.00 0.00 C ATOM 128 CD ARG A 13 3.759 1.356 -6.191 1.00 0.00 C ATOM 129 NE ARG A 13 2.598 0.476 -6.369 1.00 0.00 N ATOM 130 CZ ARG A 13 2.550 -0.553 -7.232 1.00 0.00 C ATOM 131 NH1 ARG A 13 3.604 -0.863 -8.000 1.00 0.00 N ATOM 132 NH2 ARG A 13 1.434 -1.284 -7.333 1.00 0.00 N ATOM 0 H ARG A 13 5.683 1.997 -2.970 1.00 0.00 H new ATOM 0 HA ARG A 13 3.251 3.369 -2.629 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.990 0.624 -3.670 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.332 1.192 -3.634 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.772 2.973 -5.162 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.502 2.906 -4.890 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.903 1.950 -7.094 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.655 0.749 -6.063 1.00 0.00 H new ATOM 0 HE ARG A 13 1.772 0.658 -5.799 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.461 -0.314 -7.935 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.549 -1.648 -8.649 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.623 -1.059 -6.756 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.394 -2.066 -7.987 1.00 0.00 H new ATOM 146 N PHE A 14 3.649 0.775 -0.587 1.00 0.00 N ATOM 147 CA PHE A 14 3.188 0.232 0.688 1.00 0.00 C ATOM 148 C PHE A 14 3.285 1.284 1.790 1.00 0.00 C ATOM 149 O PHE A 14 2.302 1.532 2.481 1.00 0.00 O ATOM 150 CB PHE A 14 3.989 -1.011 1.097 1.00 0.00 C ATOM 151 CG PHE A 14 3.843 -2.210 0.183 1.00 0.00 C ATOM 152 CD1 PHE A 14 2.576 -2.774 -0.052 1.00 0.00 C ATOM 153 CD2 PHE A 14 4.979 -2.771 -0.427 1.00 0.00 C ATOM 154 CE1 PHE A 14 2.444 -3.876 -0.913 1.00 0.00 C ATOM 155 CE2 PHE A 14 4.838 -3.833 -1.331 1.00 0.00 C ATOM 156 CZ PHE A 14 3.576 -4.398 -1.561 1.00 0.00 C ATOM 0 H PHE A 14 4.447 0.279 -0.985 1.00 0.00 H new ATOM 0 HA PHE A 14 2.146 -0.058 0.555 1.00 0.00 H new ATOM 0 HB2 PHE A 14 5.044 -0.741 1.148 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.685 -1.303 2.102 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.703 -2.359 0.430 1.00 0.00 H new ATOM 0 HD2 PHE A 14 5.961 -2.383 -0.199 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.474 -4.321 -1.077 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.703 -4.217 -1.851 1.00 0.00 H new ATOM 0 HZ PHE A 14 3.474 -5.235 -2.236 1.00 0.00 H new ATOM 166 N TYR A 15 4.465 1.892 1.955 1.00 0.00 N ATOM 167 CA TYR A 15 4.737 2.895 2.977 1.00 0.00 C ATOM 168 C TYR A 15 3.692 4.015 2.944 1.00 0.00 C ATOM 169 O TYR A 15 3.114 4.358 3.973 1.00 0.00 O ATOM 170 CB TYR A 15 6.160 3.426 2.769 1.00 0.00 C ATOM 171 CG TYR A 15 6.646 4.410 3.813 1.00 0.00 C ATOM 172 CD1 TYR A 15 7.008 3.955 5.095 1.00 0.00 C ATOM 173 CD2 TYR A 15 6.755 5.778 3.501 1.00 0.00 C ATOM 174 CE1 TYR A 15 7.549 4.851 6.034 1.00 0.00 C ATOM 175 CE2 TYR A 15 7.280 6.676 4.446 1.00 0.00 C ATOM 176 CZ TYR A 15 7.683 6.212 5.710 1.00 0.00 C ATOM 177 OH TYR A 15 8.198 7.086 6.623 1.00 0.00 O ATOM 0 H TYR A 15 5.273 1.692 1.365 1.00 0.00 H new ATOM 0 HA TYR A 15 4.668 2.446 3.968 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.846 2.579 2.746 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.211 3.905 1.791 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.870 2.917 5.358 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.435 6.138 2.534 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.861 4.493 7.004 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.374 7.724 4.201 1.00 0.00 H new ATOM 0 HH TYR A 15 8.222 7.986 6.237 1.00 0.00 H new ATOM 187 N GLU A 16 3.438 4.565 1.752 1.00 0.00 N ATOM 188 CA GLU A 16 2.431 5.589 1.529 1.00 0.00 C ATOM 189 C GLU A 16 1.046 5.083 1.938 1.00 0.00 C ATOM 190 O GLU A 16 0.377 5.725 2.743 1.00 0.00 O ATOM 191 CB GLU A 16 2.469 6.024 0.055 1.00 0.00 C ATOM 192 CG GLU A 16 1.401 7.072 -0.290 1.00 0.00 C ATOM 193 CD GLU A 16 1.496 8.309 0.600 1.00 0.00 C ATOM 194 OE1 GLU A 16 2.535 8.998 0.506 1.00 0.00 O ATOM 195 OE2 GLU A 16 0.531 8.542 1.359 1.00 0.00 O ATOM 0 H GLU A 16 3.940 4.301 0.904 1.00 0.00 H new ATOM 0 HA GLU A 16 2.648 6.458 2.150 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.455 6.430 -0.173 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.330 5.149 -0.580 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.509 7.368 -1.333 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.411 6.627 -0.186 1.00 0.00 H new ATOM 202 N ALA A 17 0.620 3.939 1.384 1.00 0.00 N ATOM 203 CA ALA A 17 -0.699 3.365 1.625 1.00 0.00 C ATOM 204 C ALA A 17 -0.966 3.136 3.116 1.00 0.00 C ATOM 205 O ALA A 17 -2.059 3.435 3.591 1.00 0.00 O ATOM 206 CB ALA A 17 -0.851 2.066 0.832 1.00 0.00 C ATOM 0 H ALA A 17 1.194 3.384 0.749 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.446 4.081 1.282 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.838 1.641 1.015 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.737 2.274 -0.232 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.086 1.356 1.147 1.00 0.00 H new ATOM 212 N LEU A 18 0.029 2.624 3.853 1.00 0.00 N ATOM 213 CA LEU A 18 -0.036 2.473 5.301 1.00 0.00 C ATOM 214 C LEU A 18 -0.312 3.828 5.952 1.00 0.00 C ATOM 215 O LEU A 18 -1.249 3.961 6.736 1.00 0.00 O ATOM 216 CB LEU A 18 1.280 1.889 5.842 1.00 0.00 C ATOM 217 CG LEU A 18 1.498 0.407 5.493 1.00 0.00 C ATOM 218 CD1 LEU A 18 2.937 0.014 5.847 1.00 0.00 C ATOM 219 CD2 LEU A 18 0.527 -0.515 6.241 1.00 0.00 C ATOM 0 H LEU A 18 0.909 2.301 3.450 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.846 1.786 5.544 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.113 2.471 5.447 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.297 2.003 6.926 1.00 0.00 H new ATOM 0 HG LEU A 18 1.313 0.287 4.425 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.098 -1.036 5.602 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.633 0.630 5.278 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.104 0.168 6.913 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.720 -1.551 5.961 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.668 -0.397 7.315 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.498 -0.254 5.979 1.00 0.00 H new ATOM 231 N HIS A 19 0.506 4.834 5.623 1.00 0.00 N ATOM 232 CA HIS A 19 0.454 6.146 6.251 1.00 0.00 C ATOM 233 C HIS A 19 -0.510 7.058 5.486 1.00 0.00 C ATOM 234 O HIS A 19 -0.134 8.145 5.052 1.00 0.00 O ATOM 235 CB HIS A 19 1.875 6.720 6.320 1.00 0.00 C ATOM 236 CG HIS A 19 2.897 5.749 6.856 1.00 0.00 C ATOM 237 ND1 HIS A 19 2.621 4.809 7.839 1.00 0.00 N ATOM 238 CD2 HIS A 19 4.215 5.550 6.530 1.00 0.00 C ATOM 239 CE1 HIS A 19 3.742 4.091 8.029 1.00 0.00 C ATOM 240 NE2 HIS A 19 4.755 4.507 7.273 1.00 0.00 N ATOM 0 H HIS A 19 1.227 4.753 4.906 1.00 0.00 H new ATOM 0 HA HIS A 19 0.072 6.068 7.269 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.178 7.038 5.322 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.867 7.610 6.949 1.00 0.00 H new ATOM 0 HD2 HIS A 19 4.759 6.126 5.796 1.00 0.00 H new ATOM 0 HE1 HIS A 19 3.813 3.265 8.721 1.00 0.00 H new ATOM 0 HE2 HIS A 19 5.708 4.144 7.245 1.00 0.00 H new ATOM 248 N ASP A 20 -1.759 6.604 5.328 1.00 0.00 N ATOM 249 CA ASP A 20 -2.801 7.320 4.608 1.00 0.00 C ATOM 250 C ASP A 20 -4.164 6.972 5.223 1.00 0.00 C ATOM 251 O ASP A 20 -4.929 6.208 4.636 1.00 0.00 O ATOM 252 CB ASP A 20 -2.707 6.966 3.115 1.00 0.00 C ATOM 253 CG ASP A 20 -3.690 7.732 2.234 1.00 0.00 C ATOM 254 OD1 ASP A 20 -4.255 8.735 2.723 1.00 0.00 O ATOM 255 OD2 ASP A 20 -3.856 7.299 1.074 1.00 0.00 O ATOM 0 H ASP A 20 -2.073 5.711 5.707 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.675 8.399 4.694 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.693 7.164 2.768 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.882 5.897 2.993 1.00 0.00 H new ATOM 260 N PRO A 21 -4.487 7.526 6.406 1.00 0.00 N ATOM 261 CA PRO A 21 -5.712 7.221 7.137 1.00 0.00 C ATOM 262 C PRO A 21 -6.966 7.840 6.505 1.00 0.00 C ATOM 263 O PRO A 21 -8.063 7.633 7.020 1.00 0.00 O ATOM 264 CB PRO A 21 -5.471 7.749 8.553 1.00 0.00 C ATOM 265 CG PRO A 21 -4.549 8.942 8.315 1.00 0.00 C ATOM 266 CD PRO A 21 -3.669 8.463 7.161 1.00 0.00 C ATOM 0 HA PRO A 21 -5.913 6.150 7.123 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.401 8.046 9.038 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.005 6.998 9.191 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.108 9.840 8.052 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.960 9.182 9.201 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.353 9.299 6.536 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -2.764 7.982 7.532 1.00 0.00 H new ATOM 274 N ASN A 22 -6.826 8.577 5.394 1.00 0.00 N ATOM 275 CA ASN A 22 -7.956 9.037 4.603 1.00 0.00 C ATOM 276 C ASN A 22 -8.690 7.819 4.050 1.00 0.00 C ATOM 277 O ASN A 22 -9.893 7.879 3.799 1.00 0.00 O ATOM 278 CB ASN A 22 -7.471 9.951 3.473 1.00 0.00 C ATOM 279 CG ASN A 22 -6.730 11.169 4.019 1.00 0.00 C ATOM 280 OD1 ASN A 22 -5.505 11.161 4.119 1.00 0.00 O ATOM 281 ND2 ASN A 22 -7.470 12.220 4.379 1.00 0.00 N ATOM 0 H ASN A 22 -5.920 8.867 5.025 1.00 0.00 H new ATOM 0 HA ASN A 22 -8.640 9.616 5.224 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -6.813 9.392 2.808 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.323 10.279 2.877 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.021 13.056 4.753 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -8.485 12.187 4.280 1.00 0.00 H new ATOM 288 N LEU A 23 -7.957 6.709 3.888 1.00 0.00 N ATOM 289 CA LEU A 23 -8.521 5.414 3.550 1.00 0.00 C ATOM 290 C LEU A 23 -8.849 4.731 4.874 1.00 0.00 C ATOM 291 O LEU A 23 -8.075 4.857 5.821 1.00 0.00 O ATOM 292 CB LEU A 23 -7.479 4.590 2.781 1.00 0.00 C ATOM 293 CG LEU A 23 -7.132 5.140 1.387 1.00 0.00 C ATOM 294 CD1 LEU A 23 -8.142 4.680 0.332 1.00 0.00 C ATOM 295 CD2 LEU A 23 -7.026 6.667 1.373 1.00 0.00 C ATOM 0 H LEU A 23 -6.942 6.695 3.992 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.409 5.511 2.925 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.566 4.538 3.374 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.848 3.570 2.674 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.152 4.732 1.137 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.864 5.088 -0.640 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -8.145 3.591 0.281 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -9.137 5.033 0.603 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.779 7.005 0.367 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -7.978 7.101 1.679 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.245 6.984 2.064 1.00 0.00 H new ATOM 307 N ASN A 24 -9.973 4.007 4.941 1.00 0.00 N ATOM 308 CA ASN A 24 -10.393 3.317 6.157 1.00 0.00 C ATOM 309 C ASN A 24 -9.775 1.917 6.186 1.00 0.00 C ATOM 310 O ASN A 24 -8.964 1.592 5.324 1.00 0.00 O ATOM 311 CB ASN A 24 -11.929 3.300 6.253 1.00 0.00 C ATOM 312 CG ASN A 24 -12.631 2.488 5.159 1.00 0.00 C ATOM 313 OD1 ASN A 24 -12.187 1.408 4.778 1.00 0.00 O ATOM 314 ND2 ASN A 24 -13.751 3.006 4.653 1.00 0.00 N ATOM 0 H ASN A 24 -10.611 3.886 4.155 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.034 3.848 7.038 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -12.214 2.897 7.225 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -12.293 4.327 6.214 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -14.264 2.503 3.929 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -14.095 3.905 4.990 1.00 0.00 H new ATOM 321 N GLU A 25 -10.142 1.092 7.174 1.00 0.00 N ATOM 322 CA GLU A 25 -9.582 -0.242 7.355 1.00 0.00 C ATOM 323 C GLU A 25 -9.686 -1.067 6.068 1.00 0.00 C ATOM 324 O GLU A 25 -8.668 -1.488 5.522 1.00 0.00 O ATOM 325 CB GLU A 25 -10.282 -0.935 8.533 1.00 0.00 C ATOM 326 CG GLU A 25 -9.678 -2.314 8.824 1.00 0.00 C ATOM 327 CD GLU A 25 -10.377 -2.978 10.006 1.00 0.00 C ATOM 328 OE1 GLU A 25 -11.429 -3.608 9.763 1.00 0.00 O ATOM 329 OE2 GLU A 25 -9.850 -2.840 11.131 1.00 0.00 O ATOM 0 H GLU A 25 -10.842 1.339 7.873 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.520 -0.155 7.585 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -10.203 -0.309 9.422 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -11.344 -1.043 8.312 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -9.767 -2.948 7.942 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.614 -2.211 9.037 1.00 0.00 H new ATOM 336 N GLU A 26 -10.914 -1.292 5.591 1.00 0.00 N ATOM 337 CA GLU A 26 -11.195 -2.123 4.429 1.00 0.00 C ATOM 338 C GLU A 26 -10.470 -1.595 3.189 1.00 0.00 C ATOM 339 O GLU A 26 -9.779 -2.351 2.509 1.00 0.00 O ATOM 340 CB GLU A 26 -12.710 -2.186 4.192 1.00 0.00 C ATOM 341 CG GLU A 26 -13.443 -2.845 5.367 1.00 0.00 C ATOM 342 CD GLU A 26 -14.946 -2.899 5.110 1.00 0.00 C ATOM 343 OE1 GLU A 26 -15.611 -1.886 5.415 1.00 0.00 O ATOM 344 OE2 GLU A 26 -15.402 -3.951 4.611 1.00 0.00 O ATOM 0 H GLU A 26 -11.752 -0.892 6.013 1.00 0.00 H new ATOM 0 HA GLU A 26 -10.826 -3.131 4.621 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.097 -1.178 4.042 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -12.912 -2.745 3.278 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -13.060 -3.854 5.520 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -13.246 -2.287 6.282 1.00 0.00 H new ATOM 351 N GLN A 27 -10.630 -0.298 2.908 1.00 0.00 N ATOM 352 CA GLN A 27 -10.043 0.378 1.758 1.00 0.00 C ATOM 353 C GLN A 27 -8.517 0.257 1.757 1.00 0.00 C ATOM 354 O GLN A 27 -7.921 -0.070 0.734 1.00 0.00 O ATOM 355 CB GLN A 27 -10.448 1.855 1.791 1.00 0.00 C ATOM 356 CG GLN A 27 -11.946 2.058 1.534 1.00 0.00 C ATOM 357 CD GLN A 27 -12.372 3.508 1.763 1.00 0.00 C ATOM 358 OE1 GLN A 27 -11.710 4.256 2.480 1.00 0.00 O ATOM 359 NE2 GLN A 27 -13.491 3.910 1.158 1.00 0.00 N ATOM 0 H GLN A 27 -11.188 0.324 3.494 1.00 0.00 H new ATOM 0 HA GLN A 27 -10.413 -0.095 0.848 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.188 2.278 2.761 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.876 2.402 1.041 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -12.181 1.768 0.510 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -12.519 1.403 2.190 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -14.014 3.261 0.570 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -13.823 4.866 1.283 1.00 0.00 H new ATOM 368 N ARG A 28 -7.890 0.530 2.905 1.00 0.00 N ATOM 369 CA ARG A 28 -6.446 0.531 3.066 1.00 0.00 C ATOM 370 C ARG A 28 -5.880 -0.880 2.912 1.00 0.00 C ATOM 371 O ARG A 28 -4.928 -1.070 2.161 1.00 0.00 O ATOM 372 CB ARG A 28 -6.092 1.173 4.412 1.00 0.00 C ATOM 373 CG ARG A 28 -4.582 1.231 4.667 1.00 0.00 C ATOM 374 CD ARG A 28 -4.221 2.392 5.602 1.00 0.00 C ATOM 375 NE ARG A 28 -5.100 2.467 6.775 1.00 0.00 N ATOM 376 CZ ARG A 28 -4.989 3.389 7.746 1.00 0.00 C ATOM 377 NH1 ARG A 28 -3.950 4.236 7.777 1.00 0.00 N ATOM 378 NH2 ARG A 28 -5.931 3.463 8.695 1.00 0.00 N ATOM 0 H ARG A 28 -8.390 0.761 3.763 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.983 1.127 2.280 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.500 2.183 4.445 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.569 0.610 5.214 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.248 0.290 5.105 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.055 1.346 3.720 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.189 2.279 5.933 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.278 3.330 5.049 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.844 1.774 6.858 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.230 4.186 7.057 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.880 4.930 8.521 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.725 2.823 8.677 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.855 4.160 9.436 1.00 0.00 H new ATOM 392 N ASN A 29 -6.459 -1.874 3.594 1.00 0.00 N ATOM 393 CA ASN A 29 -6.028 -3.262 3.458 1.00 0.00 C ATOM 394 C ASN A 29 -6.205 -3.753 2.017 1.00 0.00 C ATOM 395 O ASN A 29 -5.335 -4.452 1.502 1.00 0.00 O ATOM 396 CB ASN A 29 -6.775 -4.166 4.448 1.00 0.00 C ATOM 397 CG ASN A 29 -6.186 -4.080 5.856 1.00 0.00 C ATOM 398 OD1 ASN A 29 -5.443 -4.967 6.272 1.00 0.00 O ATOM 399 ND2 ASN A 29 -6.507 -3.021 6.600 1.00 0.00 N ATOM 0 H ASN A 29 -7.230 -1.738 4.247 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.966 -3.311 3.697 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.827 -3.881 4.477 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.733 -5.198 4.100 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.133 -2.929 7.545 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.126 -2.303 6.224 1.00 0.00 H new ATOM 406 N ALA A 30 -7.310 -3.379 1.358 1.00 0.00 N ATOM 407 CA ALA A 30 -7.540 -3.693 -0.047 1.00 0.00 C ATOM 408 C ALA A 30 -6.470 -3.053 -0.937 1.00 0.00 C ATOM 409 O ALA A 30 -5.995 -3.690 -1.874 1.00 0.00 O ATOM 410 CB ALA A 30 -8.944 -3.250 -0.464 1.00 0.00 C ATOM 0 H ALA A 30 -8.067 -2.850 1.790 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.468 -4.773 -0.176 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -9.104 -3.490 -1.515 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -9.685 -3.770 0.144 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -9.045 -2.175 -0.318 1.00 0.00 H new ATOM 416 N LYS A 31 -6.083 -1.804 -0.645 1.00 0.00 N ATOM 417 CA LYS A 31 -5.028 -1.096 -1.357 1.00 0.00 C ATOM 418 C LYS A 31 -3.699 -1.849 -1.229 1.00 0.00 C ATOM 419 O LYS A 31 -3.058 -2.123 -2.240 1.00 0.00 O ATOM 420 CB LYS A 31 -4.950 0.351 -0.844 1.00 0.00 C ATOM 421 CG LYS A 31 -3.812 1.187 -1.447 1.00 0.00 C ATOM 422 CD LYS A 31 -3.799 1.254 -2.981 1.00 0.00 C ATOM 423 CE LYS A 31 -5.112 1.746 -3.594 1.00 0.00 C ATOM 424 NZ LYS A 31 -5.495 3.077 -3.092 1.00 0.00 N ATOM 0 H LYS A 31 -6.504 -1.255 0.104 1.00 0.00 H new ATOM 0 HA LYS A 31 -5.255 -1.054 -2.422 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.897 0.848 -1.054 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -4.833 0.332 0.240 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -3.879 2.202 -1.055 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.861 0.777 -1.108 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.992 1.914 -3.299 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.575 0.263 -3.376 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.013 1.783 -4.679 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.905 1.033 -3.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.362 3.392 -3.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.665 3.026 -2.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.729 3.754 -3.283 1.00 0.00 H new ATOM 438 N ILE A 32 -3.297 -2.199 0.001 1.00 0.00 N ATOM 439 CA ILE A 32 -2.100 -2.993 0.265 1.00 0.00 C ATOM 440 C ILE A 32 -2.146 -4.298 -0.537 1.00 0.00 C ATOM 441 O ILE A 32 -1.167 -4.649 -1.190 1.00 0.00 O ATOM 442 CB ILE A 32 -1.952 -3.258 1.778 1.00 0.00 C ATOM 443 CG1 ILE A 32 -1.740 -1.968 2.595 1.00 0.00 C ATOM 444 CG2 ILE A 32 -0.827 -4.262 2.073 1.00 0.00 C ATOM 445 CD1 ILE A 32 -0.373 -1.307 2.411 1.00 0.00 C ATOM 0 H ILE A 32 -3.803 -1.933 0.846 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.221 -2.434 -0.057 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.900 -3.693 2.095 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.514 -1.251 2.322 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.877 -2.198 3.652 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.755 -4.422 3.149 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.046 -5.209 1.579 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.119 -3.869 1.700 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.318 -0.408 3.025 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.411 -2.002 2.714 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.236 -1.040 1.363 1.00 0.00 H new ATOM 457 N LYS A 33 -3.281 -5.006 -0.494 1.00 0.00 N ATOM 458 CA LYS A 33 -3.490 -6.252 -1.220 1.00 0.00 C ATOM 459 C LYS A 33 -3.281 -6.058 -2.726 1.00 0.00 C ATOM 460 O LYS A 33 -2.594 -6.859 -3.355 1.00 0.00 O ATOM 461 CB LYS A 33 -4.890 -6.795 -0.902 1.00 0.00 C ATOM 462 CG LYS A 33 -5.139 -8.162 -1.550 1.00 0.00 C ATOM 463 CD LYS A 33 -6.526 -8.683 -1.159 1.00 0.00 C ATOM 464 CE LYS A 33 -6.796 -10.031 -1.831 1.00 0.00 C ATOM 465 NZ LYS A 33 -8.124 -10.553 -1.468 1.00 0.00 N ATOM 0 H LYS A 33 -4.090 -4.719 0.057 1.00 0.00 H new ATOM 0 HA LYS A 33 -2.751 -6.985 -0.896 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.009 -6.879 0.178 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.641 -6.087 -1.251 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.065 -8.078 -2.634 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.373 -8.869 -1.232 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.590 -8.790 -0.076 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.289 -7.963 -1.454 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.730 -9.920 -2.913 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.029 -10.747 -1.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.278 -11.467 -1.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.177 -10.681 -0.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.856 -9.880 -1.771 1.00 0.00 H new ATOM 479 N SER A 34 -3.868 -5.002 -3.302 1.00 0.00 N ATOM 480 CA SER A 34 -3.774 -4.697 -4.725 1.00 0.00 C ATOM 481 C SER A 34 -2.326 -4.419 -5.134 1.00 0.00 C ATOM 482 O SER A 34 -1.854 -4.953 -6.137 1.00 0.00 O ATOM 483 CB SER A 34 -4.676 -3.505 -5.066 1.00 0.00 C ATOM 484 OG SER A 34 -6.018 -3.791 -4.732 1.00 0.00 O ATOM 0 H SER A 34 -4.429 -4.329 -2.780 1.00 0.00 H new ATOM 0 HA SER A 34 -4.114 -5.566 -5.288 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.341 -2.620 -4.525 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.600 -3.276 -6.129 1.00 0.00 H new ATOM 0 HG SER A 34 -6.118 -3.799 -3.757 1.00 0.00 H new ATOM 490 N ILE A 35 -1.622 -3.592 -4.352 1.00 0.00 N ATOM 491 CA ILE A 35 -0.214 -3.285 -4.570 1.00 0.00 C ATOM 492 C ILE A 35 0.599 -4.581 -4.518 1.00 0.00 C ATOM 493 O ILE A 35 1.450 -4.799 -5.374 1.00 0.00 O ATOM 494 CB ILE A 35 0.270 -2.236 -3.547 1.00 0.00 C ATOM 495 CG1 ILE A 35 -0.443 -0.891 -3.785 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.790 -2.017 -3.645 1.00 0.00 C ATOM 497 CD1 ILE A 35 -0.400 0.017 -2.552 1.00 0.00 C ATOM 0 H ILE A 35 -2.023 -3.116 -3.544 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.073 -2.845 -5.557 1.00 0.00 H new ATOM 0 HB ILE A 35 0.032 -2.614 -2.553 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.024 -0.379 -4.627 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.481 -1.077 -4.061 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.098 -1.272 -2.911 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.306 -2.956 -3.448 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.043 -1.667 -4.646 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.916 0.952 -2.771 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.891 -0.481 -1.716 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.637 0.227 -2.291 1.00 0.00 H new ATOM 509 N ARG A 36 0.337 -5.445 -3.530 1.00 0.00 N ATOM 510 CA ARG A 36 1.053 -6.700 -3.353 1.00 0.00 C ATOM 511 C ARG A 36 0.787 -7.683 -4.493 1.00 0.00 C ATOM 512 O ARG A 36 1.699 -8.397 -4.903 1.00 0.00 O ATOM 513 CB ARG A 36 0.724 -7.295 -1.978 1.00 0.00 C ATOM 514 CG ARG A 36 1.698 -8.421 -1.599 1.00 0.00 C ATOM 515 CD ARG A 36 2.000 -8.398 -0.097 1.00 0.00 C ATOM 516 NE ARG A 36 2.759 -7.192 0.265 1.00 0.00 N ATOM 517 CZ ARG A 36 3.040 -6.793 1.515 1.00 0.00 C ATOM 518 NH1 ARG A 36 2.650 -7.521 2.571 1.00 0.00 N ATOM 519 NH2 ARG A 36 3.719 -5.654 1.707 1.00 0.00 N ATOM 0 H ARG A 36 -0.386 -5.285 -2.828 1.00 0.00 H new ATOM 0 HA ARG A 36 2.123 -6.495 -3.388 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.763 -6.510 -1.223 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.295 -7.682 -1.983 1.00 0.00 H new ATOM 0 HG2 ARG A 36 1.270 -9.385 -1.874 1.00 0.00 H new ATOM 0 HG3 ARG A 36 2.625 -8.311 -2.162 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.067 -8.429 0.466 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.568 -9.287 0.178 1.00 0.00 H new ATOM 0 HE ARG A 36 3.101 -6.609 -0.499 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.133 -8.389 2.429 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.870 -7.207 3.516 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.018 -5.097 0.906 1.00 0.00 H new ATOM 0 HH22 ARG A 36 3.937 -5.343 2.654 1.00 0.00 H new ATOM 533 N ASP A 37 -0.445 -7.715 -5.014 1.00 0.00 N ATOM 534 CA ASP A 37 -0.802 -8.528 -6.167 1.00 0.00 C ATOM 535 C ASP A 37 -0.009 -8.080 -7.399 1.00 0.00 C ATOM 536 O ASP A 37 0.578 -8.910 -8.089 1.00 0.00 O ATOM 537 CB ASP A 37 -2.315 -8.444 -6.407 1.00 0.00 C ATOM 538 CG ASP A 37 -2.740 -9.294 -7.600 1.00 0.00 C ATOM 539 OD1 ASP A 37 -2.882 -10.521 -7.403 1.00 0.00 O ATOM 540 OD2 ASP A 37 -2.915 -8.703 -8.688 1.00 0.00 O ATOM 0 H ASP A 37 -1.223 -7.171 -4.640 1.00 0.00 H new ATOM 0 HA ASP A 37 -0.545 -9.570 -5.974 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.845 -8.777 -5.515 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -2.600 -7.406 -6.578 1.00 0.00 H new ATOM 545 N ASP A 38 0.010 -6.767 -7.660 1.00 0.00 N ATOM 546 CA ASP A 38 0.739 -6.166 -8.769 1.00 0.00 C ATOM 547 C ASP A 38 2.244 -6.443 -8.665 1.00 0.00 C ATOM 548 O ASP A 38 2.855 -6.921 -9.619 1.00 0.00 O ATOM 549 CB ASP A 38 0.454 -4.658 -8.793 1.00 0.00 C ATOM 550 CG ASP A 38 1.288 -3.934 -9.846 1.00 0.00 C ATOM 551 OD1 ASP A 38 0.970 -4.107 -11.043 1.00 0.00 O ATOM 552 OD2 ASP A 38 2.230 -3.221 -9.435 1.00 0.00 O ATOM 0 H ASP A 38 -0.492 -6.085 -7.092 1.00 0.00 H new ATOM 0 HA ASP A 38 0.400 -6.613 -9.703 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -0.605 -4.493 -8.993 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.663 -4.234 -7.811 1.00 0.00 H new ATOM 557 N CYS A 39 2.833 -6.127 -7.508 1.00 0.00 N ATOM 558 CA CYS A 39 4.265 -6.215 -7.253 1.00 0.00 C ATOM 559 C CYS A 39 4.750 -7.666 -7.235 1.00 0.00 C ATOM 560 O CYS A 39 5.789 -7.977 -7.812 1.00 0.00 O ATOM 561 CB CYS A 39 4.584 -5.497 -5.937 1.00 0.00 C ATOM 562 SG CYS A 39 4.364 -3.701 -6.037 1.00 0.00 S ATOM 0 H CYS A 39 2.306 -5.793 -6.701 1.00 0.00 H new ATOM 0 HA CYS A 39 4.800 -5.724 -8.066 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.943 -5.892 -5.149 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.613 -5.716 -5.650 1.00 0.00 H new HETATM 567 N NH2 A 40 4.012 -8.560 -6.575 1.00 0.00 N TER 570 NH2 A 40 CONECT 76 562 CONECT 559 567 CONECT 562 76 CONECT 567 559 568 569 CONECT 568 567 CONECT 569 567 END