USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 hydrogens (0 hets) HEADER PROTEINASE INHIBITOR(TRYPSIN) 21-OCT-94 1AMB TITLE SOLUTION STRUCTURE OF RESIDUES 1-28 OF THE AMYLOID BETA- TITLE 2 PEPTIDE COMPND MOL_ID: 1; COMPND 2 MOLECULE: AMYLOID BETA-PEPTIDE; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606 KEYWDS PROTEINASE INHIBITOR(TRYPSIN) EXPDTA SOLUTION NMR AUTHOR J.TALAFOUS,K.J.MARCINOWSKI,G.KLOPMAN,M.G.ZAGORSKI REVDAT 2 24-FEB-09 1AMB 1 VERSN REVDAT 1 20-DEC-94 1AMB 0 JRNL AUTH J.TALAFOUS,K.J.MARCINOWSKI,G.KLOPMAN,M.G.ZAGORSKI JRNL TITL SOLUTION STRUCTURE OF RESIDUES 1-28 OF THE AMYLOID JRNL TITL 2 BETA-PEPTIDE. JRNL REF BIOCHEMISTRY V. 33 7788 1994 JRNL REFN ISSN 0006-2960 JRNL PMID 7516706 JRNL DOI 10.1021/BI00191A006 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH M.G.ZAGORSKI,C.J.BARROW REMARK 1 TITL NMR STUDIES OF AMYLOID BETA-PEPTIDES: PROTON REMARK 1 TITL 2 ASSIGNMENTS SECONDARY STRUCTURE, AND MECHANISM OF REMARK 1 TITL 3 AN ALPHA-HELIX TO BETA-SHEET CONVERSION FOR A REMARK 1 TITL 4 HOMOLOGOUS, 28-RESIDUE N-TERMINAL FRAGMENT REMARK 1 REF BIOCHEMISTRY V. 31 5621 1992 REMARK 1 REFN ISSN 0006-2960 REMARK 1 REFERENCE 2 REMARK 1 AUTH C.J.BARROW,M.G.ZAGORSKI REMARK 1 TITL SOLUTION STRUCTURES OF BETA-PEPTIDE AND ITS REMARK 1 TITL 2 CONSTITUENT FRAGMENTS: RELATION TO AMYLOID REMARK 1 TITL 3 DEPOSITION REMARK 1 REF SCIENCE V. 253 179 1991 REMARK 1 REFN ISSN 0036-8075 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.0, GENERATE,DGSA,ACCEPT,AVERAGE,AND REMARK 3 REFINE PROTOCOLS REMARK 3 AUTHORS : BRUNGER (X-PLOR), NILGES,GRONENBORN,BRUNGER, REMARK 3 CLORE,KUSZEWSKI (GENERATE,DGSA,ACCEPT,AVERAGE, REMARK 3 AND REFINE PROTOCOLS) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1AMB 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 HIS A 6 -70.06 -76.41 REMARK 500 ASN A 27 51.47 -108.32 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1AMC RELATED DB: PDB DBREF 1AMB A 1 28 UNP P05067 A4_HUMAN 672 699 SEQRES 1 A 28 ASP ALA GLU PHE ARG HIS ASP SER GLY TYR GLU VAL HIS SEQRES 2 A 28 HIS GLN LYS LEU VAL PHE PHE ALA GLU ASP VAL GLY SER SEQRES 3 A 28 ASN LYS HELIX 1 H1 PHE A 4 GLY A 25 1MOST DEFINED HELICAL REGION 22 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 14 HIS : no HD1:sc= -8.65! C(o=-11!,f=-12!) USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= -2.26! C(o=-16!,f=-11!) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -0.196 X(o=-0.2,f=-0.0077) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS :FLIP no HD1:sc= -1.51 F(o=-2.4!,f=-1.5) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.45! C(o=-2.4!,f=-7.9!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 19.788 -0.621 1.055 1.00 1.74 N ATOM 2 CA ASP A 1 19.047 0.403 1.844 1.00 1.20 C ATOM 3 C ASP A 1 17.882 0.943 1.013 1.00 0.95 C ATOM 4 O ASP A 1 16.729 0.748 1.343 1.00 0.94 O ATOM 5 CB ASP A 1 19.992 1.551 2.204 1.00 2.16 C ATOM 6 CG ASP A 1 19.184 2.719 2.772 1.00 2.77 C ATOM 7 OD1 ASP A 1 18.837 2.661 3.940 1.00 3.39 O ATOM 8 OD2 ASP A 1 18.925 3.651 2.029 1.00 3.18 O ATOM 0 H1 ASP A 1 20.580 -0.988 1.620 1.00 1.74 H new ATOM 0 H2 ASP A 1 19.146 -1.402 0.810 1.00 1.74 H new ATOM 0 H3 ASP A 1 20.156 -0.189 0.183 1.00 1.74 H new ATOM 0 HA ASP A 1 18.662 -0.051 2.757 1.00 1.20 H new ATOM 0 HB2 ASP A 1 20.728 1.215 2.935 1.00 2.16 H new ATOM 0 HB3 ASP A 1 20.544 1.872 1.321 1.00 2.16 H new ATOM 15 N ALA A 2 18.173 1.620 -0.064 1.00 0.85 N ATOM 16 CA ALA A 2 17.083 2.172 -0.915 1.00 0.76 C ATOM 17 C ALA A 2 16.209 1.027 -1.431 1.00 0.57 C ATOM 18 O ALA A 2 15.036 0.942 -1.124 1.00 0.50 O ATOM 19 CB ALA A 2 17.697 2.919 -2.099 1.00 0.94 C ATOM 0 H ALA A 2 19.119 1.814 -0.391 1.00 0.85 H new ATOM 0 HA ALA A 2 16.472 2.857 -0.328 1.00 0.76 H new ATOM 0 HB1 ALA A 2 16.902 3.325 -2.725 1.00 0.94 H new ATOM 0 HB2 ALA A 2 18.321 3.734 -1.731 1.00 0.94 H new ATOM 0 HB3 ALA A 2 18.306 2.232 -2.686 1.00 0.94 H new ATOM 25 N GLU A 3 16.770 0.146 -2.213 1.00 0.58 N ATOM 26 CA GLU A 3 15.970 -0.991 -2.747 1.00 0.57 C ATOM 27 C GLU A 3 15.295 -1.739 -1.597 1.00 0.50 C ATOM 28 O GLU A 3 14.219 -2.283 -1.745 1.00 0.51 O ATOM 29 CB GLU A 3 16.876 -1.937 -3.506 1.00 0.80 C ATOM 30 CG GLU A 3 17.986 -2.449 -2.587 1.00 0.91 C ATOM 31 CD GLU A 3 18.572 -3.739 -3.164 1.00 1.54 C ATOM 32 OE1 GLU A 3 18.000 -4.256 -4.109 1.00 2.12 O ATOM 33 OE2 GLU A 3 19.584 -4.188 -2.650 1.00 2.19 O ATOM 0 H GLU A 3 17.747 0.165 -2.505 1.00 0.58 H new ATOM 0 HA GLU A 3 15.204 -0.604 -3.419 1.00 0.57 H new ATOM 0 HB2 GLU A 3 16.297 -2.776 -3.893 1.00 0.80 H new ATOM 0 HB3 GLU A 3 17.311 -1.426 -4.365 1.00 0.80 H new ATOM 0 HG2 GLU A 3 18.767 -1.695 -2.487 1.00 0.91 H new ATOM 0 HG3 GLU A 3 17.590 -2.632 -1.588 1.00 0.91 H new ATOM 40 N PHE A 4 15.919 -1.772 -0.451 1.00 0.53 N ATOM 41 CA PHE A 4 15.312 -2.486 0.706 1.00 0.62 C ATOM 42 C PHE A 4 13.972 -1.841 1.065 1.00 0.46 C ATOM 43 O PHE A 4 12.924 -2.442 0.921 1.00 0.42 O ATOM 44 CB PHE A 4 16.251 -2.409 1.902 1.00 0.84 C ATOM 45 CG PHE A 4 16.629 -3.811 2.297 1.00 1.11 C ATOM 46 CD1 PHE A 4 17.422 -4.587 1.444 1.00 1.79 C ATOM 47 CD2 PHE A 4 16.182 -4.337 3.512 1.00 1.67 C ATOM 48 CE1 PHE A 4 17.772 -5.892 1.810 1.00 2.02 C ATOM 49 CE2 PHE A 4 16.532 -5.642 3.881 1.00 1.89 C ATOM 50 CZ PHE A 4 17.328 -6.419 3.030 1.00 1.69 C ATOM 0 H PHE A 4 16.822 -1.335 -0.267 1.00 0.53 H new ATOM 0 HA PHE A 4 15.149 -3.530 0.439 1.00 0.62 H new ATOM 0 HB2 PHE A 4 17.141 -1.833 1.649 1.00 0.84 H new ATOM 0 HB3 PHE A 4 15.766 -1.898 2.734 1.00 0.84 H new ATOM 0 HD1 PHE A 4 17.764 -4.179 0.504 1.00 1.79 H new ATOM 0 HD2 PHE A 4 15.567 -3.737 4.166 1.00 1.67 H new ATOM 0 HE1 PHE A 4 18.384 -6.492 1.153 1.00 2.02 H new ATOM 0 HE2 PHE A 4 16.188 -6.049 4.821 1.00 1.89 H new ATOM 0 HZ PHE A 4 17.600 -7.425 3.314 1.00 1.69 H new ATOM 60 N ARG A 5 13.995 -0.621 1.531 1.00 0.47 N ATOM 61 CA ARG A 5 12.720 0.057 1.897 1.00 0.49 C ATOM 62 C ARG A 5 11.904 0.335 0.638 1.00 0.36 C ATOM 63 O ARG A 5 10.762 0.746 0.700 1.00 0.45 O ATOM 64 CB ARG A 5 13.021 1.373 2.619 1.00 0.66 C ATOM 65 CG ARG A 5 14.099 1.155 3.668 1.00 1.19 C ATOM 66 CD ARG A 5 14.336 2.479 4.366 1.00 1.31 C ATOM 67 NE ARG A 5 15.325 2.302 5.467 1.00 2.27 N ATOM 68 CZ ARG A 5 15.901 3.343 6.005 1.00 2.91 C ATOM 69 NH1 ARG A 5 15.614 4.545 5.582 1.00 3.06 N ATOM 70 NH2 ARG A 5 16.766 3.182 6.969 1.00 3.80 N ATOM 0 H ARG A 5 14.839 -0.067 1.673 1.00 0.47 H new ATOM 0 HA ARG A 5 12.147 -0.592 2.560 1.00 0.49 H new ATOM 0 HB2 ARG A 5 13.348 2.125 1.901 1.00 0.66 H new ATOM 0 HB3 ARG A 5 12.115 1.754 3.090 1.00 0.66 H new ATOM 0 HG2 ARG A 5 13.787 0.395 4.385 1.00 1.19 H new ATOM 0 HG3 ARG A 5 15.018 0.797 3.204 1.00 1.19 H new ATOM 0 HD2 ARG A 5 14.702 3.216 3.652 1.00 1.31 H new ATOM 0 HD3 ARG A 5 13.397 2.862 4.767 1.00 1.31 H new ATOM 0 HE ARG A 5 15.552 1.365 5.801 1.00 2.27 H new ATOM 0 HH11 ARG A 5 14.938 4.673 4.829 1.00 3.06 H new ATOM 0 HH12 ARG A 5 16.066 5.356 6.005 1.00 3.06 H new ATOM 0 HH21 ARG A 5 16.991 2.244 7.301 1.00 3.80 H new ATOM 0 HH22 ARG A 5 17.217 3.994 7.390 1.00 3.80 H new ATOM 84 N HIS A 6 12.479 0.101 -0.502 1.00 0.23 N ATOM 85 CA HIS A 6 11.741 0.337 -1.773 1.00 0.29 C ATOM 86 C HIS A 6 10.750 -0.805 -1.984 1.00 0.26 C ATOM 87 O HIS A 6 9.554 -0.628 -1.876 1.00 0.32 O ATOM 88 CB HIS A 6 12.726 0.381 -2.943 1.00 0.37 C ATOM 89 CG HIS A 6 12.063 1.019 -4.133 1.00 0.62 C ATOM 90 ND1 HIS A 6 12.542 2.188 -4.705 1.00 1.00 N ATOM 91 CD2 HIS A 6 10.959 0.666 -4.871 1.00 0.67 C ATOM 92 CE1 HIS A 6 11.736 2.493 -5.739 1.00 1.19 C ATOM 93 NE2 HIS A 6 10.755 1.598 -5.884 1.00 0.98 N ATOM 0 H HIS A 6 13.432 -0.245 -0.612 1.00 0.23 H new ATOM 0 HA HIS A 6 11.210 1.287 -1.720 1.00 0.29 H new ATOM 0 HB2 HIS A 6 13.615 0.946 -2.663 1.00 0.37 H new ATOM 0 HB3 HIS A 6 13.055 -0.628 -3.194 1.00 0.37 H new ATOM 0 HD2 HIS A 6 10.343 -0.203 -4.692 1.00 0.67 H new ATOM 0 HE1 HIS A 6 11.867 3.357 -6.374 1.00 1.19 H new ATOM 0 HE2 HIS A 6 10.015 1.598 -6.586 1.00 0.98 H new ATOM 101 N ASP A 7 11.240 -1.979 -2.274 1.00 0.24 N ATOM 102 CA ASP A 7 10.326 -3.136 -2.481 1.00 0.29 C ATOM 103 C ASP A 7 9.437 -3.299 -1.248 1.00 0.25 C ATOM 104 O ASP A 7 8.255 -3.559 -1.354 1.00 0.28 O ATOM 105 CB ASP A 7 11.150 -4.408 -2.689 1.00 0.36 C ATOM 106 CG ASP A 7 12.361 -4.095 -3.570 1.00 1.44 C ATOM 107 OD1 ASP A 7 12.171 -3.483 -4.608 1.00 2.26 O ATOM 108 OD2 ASP A 7 13.458 -4.472 -3.192 1.00 2.16 O ATOM 0 H ASP A 7 12.233 -2.186 -2.376 1.00 0.24 H new ATOM 0 HA ASP A 7 9.706 -2.961 -3.360 1.00 0.29 H new ATOM 0 HB2 ASP A 7 11.479 -4.802 -1.727 1.00 0.36 H new ATOM 0 HB3 ASP A 7 10.537 -5.179 -3.156 1.00 0.36 H new ATOM 113 N SER A 8 9.994 -3.143 -0.077 1.00 0.25 N ATOM 114 CA SER A 8 9.175 -3.284 1.159 1.00 0.30 C ATOM 115 C SER A 8 7.972 -2.343 1.073 1.00 0.30 C ATOM 116 O SER A 8 6.834 -2.772 1.051 1.00 0.31 O ATOM 117 CB SER A 8 10.022 -2.920 2.378 1.00 0.36 C ATOM 118 OG SER A 8 9.404 -3.436 3.550 1.00 1.14 O ATOM 0 H SER A 8 10.979 -2.925 0.076 1.00 0.25 H new ATOM 0 HA SER A 8 8.830 -4.313 1.255 1.00 0.30 H new ATOM 0 HB2 SER A 8 11.027 -3.329 2.272 1.00 0.36 H new ATOM 0 HB3 SER A 8 10.125 -1.838 2.454 1.00 0.36 H new ATOM 0 HG SER A 8 9.946 -3.206 4.334 1.00 1.14 H new ATOM 124 N GLY A 9 8.214 -1.061 1.016 1.00 0.34 N ATOM 125 CA GLY A 9 7.085 -0.094 0.924 1.00 0.40 C ATOM 126 C GLY A 9 6.416 -0.223 -0.446 1.00 0.42 C ATOM 127 O GLY A 9 5.398 0.384 -0.710 1.00 0.48 O ATOM 0 H GLY A 9 9.144 -0.643 1.029 1.00 0.34 H new ATOM 0 HA2 GLY A 9 6.360 -0.288 1.715 1.00 0.40 H new ATOM 0 HA3 GLY A 9 7.450 0.923 1.069 1.00 0.40 H new ATOM 131 N TYR A 10 6.984 -1.006 -1.323 1.00 0.39 N ATOM 132 CA TYR A 10 6.392 -1.176 -2.672 1.00 0.44 C ATOM 133 C TYR A 10 5.119 -2.015 -2.578 1.00 0.43 C ATOM 134 O TYR A 10 4.038 -1.574 -2.930 1.00 0.44 O ATOM 135 CB TYR A 10 7.398 -1.900 -3.559 1.00 0.46 C ATOM 136 CG TYR A 10 7.065 -1.633 -4.996 1.00 0.54 C ATOM 137 CD1 TYR A 10 7.347 -0.383 -5.550 1.00 1.35 C ATOM 138 CD2 TYR A 10 6.476 -2.633 -5.772 1.00 1.34 C ATOM 139 CE1 TYR A 10 7.039 -0.128 -6.890 1.00 1.39 C ATOM 140 CE2 TYR A 10 6.168 -2.383 -7.114 1.00 1.39 C ATOM 141 CZ TYR A 10 6.449 -1.129 -7.674 1.00 0.72 C ATOM 142 OH TYR A 10 6.146 -0.880 -8.997 1.00 0.82 O ATOM 0 H TYR A 10 7.839 -1.537 -1.157 1.00 0.39 H new ATOM 0 HA TYR A 10 6.149 -0.199 -3.090 1.00 0.44 H new ATOM 0 HB2 TYR A 10 8.409 -1.558 -3.337 1.00 0.46 H new ATOM 0 HB3 TYR A 10 7.373 -2.971 -3.360 1.00 0.46 H new ATOM 0 HD1 TYR A 10 7.803 0.386 -4.944 1.00 1.35 H new ATOM 0 HD2 TYR A 10 6.259 -3.598 -5.338 1.00 1.34 H new ATOM 0 HE1 TYR A 10 7.255 0.839 -7.320 1.00 1.39 H new ATOM 0 HE2 TYR A 10 5.714 -3.155 -7.718 1.00 1.39 H new ATOM 0 HH TYR A 10 5.743 -1.679 -9.396 1.00 0.82 H new ATOM 152 N GLU A 11 5.234 -3.221 -2.100 1.00 0.42 N ATOM 153 CA GLU A 11 4.033 -4.077 -1.985 1.00 0.42 C ATOM 154 C GLU A 11 3.185 -3.538 -0.846 1.00 0.40 C ATOM 155 O GLU A 11 1.978 -3.467 -0.924 1.00 0.40 O ATOM 156 CB GLU A 11 4.449 -5.519 -1.686 1.00 0.42 C ATOM 157 CG GLU A 11 4.374 -6.348 -2.970 1.00 0.92 C ATOM 158 CD GLU A 11 4.775 -7.794 -2.668 1.00 1.38 C ATOM 159 OE1 GLU A 11 5.963 -8.069 -2.658 1.00 1.99 O ATOM 160 OE2 GLU A 11 3.886 -8.601 -2.452 1.00 1.99 O ATOM 0 H GLU A 11 6.106 -3.646 -1.786 1.00 0.42 H new ATOM 0 HA GLU A 11 3.468 -4.068 -2.917 1.00 0.42 H new ATOM 0 HB2 GLU A 11 5.462 -5.541 -1.285 1.00 0.42 H new ATOM 0 HB3 GLU A 11 3.796 -5.947 -0.925 1.00 0.42 H new ATOM 0 HG2 GLU A 11 3.363 -6.317 -3.377 1.00 0.92 H new ATOM 0 HG3 GLU A 11 5.035 -5.926 -3.727 1.00 0.92 H new ATOM 167 N VAL A 12 3.816 -3.127 0.210 1.00 0.40 N ATOM 168 CA VAL A 12 3.045 -2.566 1.344 1.00 0.40 C ATOM 169 C VAL A 12 2.280 -1.364 0.840 1.00 0.41 C ATOM 170 O VAL A 12 1.152 -1.120 1.217 1.00 0.40 O ATOM 171 CB VAL A 12 4.002 -2.189 2.446 1.00 0.43 C ATOM 172 CG1 VAL A 12 3.355 -1.179 3.401 1.00 0.45 C ATOM 173 CG2 VAL A 12 4.310 -3.472 3.177 1.00 0.44 C ATOM 0 H VAL A 12 4.828 -3.155 0.337 1.00 0.40 H new ATOM 0 HA VAL A 12 2.338 -3.292 1.745 1.00 0.40 H new ATOM 0 HB VAL A 12 4.903 -1.722 2.048 1.00 0.43 H new ATOM 0 HG11 VAL A 12 4.062 -0.919 4.189 1.00 0.45 H new ATOM 0 HG12 VAL A 12 3.081 -0.280 2.849 1.00 0.45 H new ATOM 0 HG13 VAL A 12 2.462 -1.618 3.845 1.00 0.45 H new ATOM 0 HG21 VAL A 12 5.003 -3.268 3.993 1.00 0.44 H new ATOM 0 HG22 VAL A 12 3.388 -3.892 3.580 1.00 0.44 H new ATOM 0 HG23 VAL A 12 4.762 -4.184 2.487 1.00 0.44 H new ATOM 183 N HIS A 13 2.872 -0.639 -0.054 1.00 0.43 N ATOM 184 CA HIS A 13 2.153 0.516 -0.641 1.00 0.46 C ATOM 185 C HIS A 13 0.852 -0.040 -1.191 1.00 0.43 C ATOM 186 O HIS A 13 -0.230 0.364 -0.817 1.00 0.42 O ATOM 187 CB HIS A 13 2.960 1.108 -1.792 1.00 0.50 C ATOM 188 CG HIS A 13 2.110 2.106 -2.528 1.00 0.53 C ATOM 189 ND1 HIS A 13 0.946 1.966 -3.242 1.00 0.58 N flip ATOM 190 CD2 HIS A 13 2.425 3.455 -2.579 1.00 0.55 C flip ATOM 191 CE1 HIS A 13 0.542 3.205 -3.729 1.00 0.61 C flip ATOM 192 NE2 HIS A 13 1.467 4.067 -3.301 1.00 0.60 N flip ATOM 0 H HIS A 13 3.818 -0.793 -0.404 1.00 0.43 H new ATOM 0 HA HIS A 13 1.991 1.297 0.102 1.00 0.46 H new ATOM 0 HB2 HIS A 13 3.860 1.590 -1.411 1.00 0.50 H new ATOM 0 HB3 HIS A 13 3.284 0.318 -2.470 1.00 0.50 H new ATOM 0 HD2 HIS A 13 3.282 3.929 -2.123 1.00 0.55 H new ATOM 0 HE1 HIS A 13 -0.332 3.423 -4.325 1.00 0.61 H new ATOM 0 HE2 HIS A 13 1.450 5.068 -3.497 1.00 0.60 H new ATOM 200 N HIS A 14 0.969 -1.001 -2.065 1.00 0.42 N ATOM 201 CA HIS A 14 -0.247 -1.638 -2.641 1.00 0.40 C ATOM 202 C HIS A 14 -1.175 -2.036 -1.489 1.00 0.37 C ATOM 203 O HIS A 14 -2.378 -2.069 -1.632 1.00 0.37 O ATOM 204 CB HIS A 14 0.165 -2.875 -3.473 1.00 0.41 C ATOM 205 CG HIS A 14 -0.098 -4.162 -2.725 1.00 0.39 C ATOM 206 ND1 HIS A 14 0.925 -5.023 -2.362 1.00 0.39 N ATOM 207 CD2 HIS A 14 -1.253 -4.731 -2.246 1.00 0.37 C ATOM 208 CE1 HIS A 14 0.377 -6.047 -1.690 1.00 0.39 C ATOM 209 NE2 HIS A 14 -0.950 -5.923 -1.592 1.00 0.37 N ATOM 0 H HIS A 14 1.856 -1.373 -2.405 1.00 0.42 H new ATOM 0 HA HIS A 14 -0.770 -0.945 -3.300 1.00 0.40 H new ATOM 0 HB2 HIS A 14 -0.386 -2.881 -4.414 1.00 0.41 H new ATOM 0 HB3 HIS A 14 1.224 -2.809 -3.724 1.00 0.41 H new ATOM 0 HD2 HIS A 14 -2.244 -4.317 -2.359 1.00 0.37 H new ATOM 0 HE1 HIS A 14 0.940 -6.871 -1.278 1.00 0.39 H new ATOM 0 HE2 HIS A 14 -1.601 -6.563 -1.137 1.00 0.37 H new ATOM 217 N GLN A 15 -0.615 -2.345 -0.350 1.00 0.37 N ATOM 218 CA GLN A 15 -1.456 -2.743 0.810 1.00 0.36 C ATOM 219 C GLN A 15 -2.331 -1.569 1.238 1.00 0.37 C ATOM 220 O GLN A 15 -3.518 -1.708 1.441 1.00 0.35 O ATOM 221 CB GLN A 15 -0.551 -3.140 1.974 1.00 0.38 C ATOM 222 CG GLN A 15 -1.057 -4.441 2.584 1.00 0.40 C ATOM 223 CD GLN A 15 -0.216 -5.603 2.062 1.00 0.42 C ATOM 224 OE1 GLN A 15 0.376 -5.490 0.907 1.00 0.49 O flip ATOM 225 NE2 GLN A 15 -0.096 -6.624 2.711 1.00 0.41 N flip ATOM 0 H GLN A 15 0.390 -2.338 -0.175 1.00 0.37 H new ATOM 0 HA GLN A 15 -2.089 -3.584 0.526 1.00 0.36 H new ATOM 0 HB2 GLN A 15 0.475 -3.263 1.627 1.00 0.38 H new ATOM 0 HB3 GLN A 15 -0.541 -2.352 2.727 1.00 0.38 H new ATOM 0 HG2 GLN A 15 -0.998 -4.394 3.671 1.00 0.40 H new ATOM 0 HG3 GLN A 15 -2.106 -4.592 2.328 1.00 0.40 H new ATOM 0 HE21 GLN A 15 -0.560 -6.711 3.615 1.00 0.41 H new ATOM 0 HE22 GLN A 15 0.469 -7.393 2.351 1.00 0.41 H new ATOM 234 N LYS A 16 -1.745 -0.419 1.388 1.00 0.42 N ATOM 235 CA LYS A 16 -2.530 0.774 1.814 1.00 0.45 C ATOM 236 C LYS A 16 -3.563 1.133 0.743 1.00 0.42 C ATOM 237 O LYS A 16 -4.710 1.396 1.041 1.00 0.43 O ATOM 238 CB LYS A 16 -1.583 1.957 2.018 1.00 0.52 C ATOM 239 CG LYS A 16 -2.374 3.160 2.539 1.00 1.16 C ATOM 240 CD LYS A 16 -2.821 4.027 1.375 1.00 0.83 C ATOM 241 CE LYS A 16 -1.611 4.422 0.527 1.00 1.05 C ATOM 242 NZ LYS A 16 -1.747 5.843 0.098 1.00 1.56 N ATOM 0 H LYS A 16 -0.751 -0.250 1.234 1.00 0.42 H new ATOM 0 HA LYS A 16 -3.046 0.547 2.747 1.00 0.45 H new ATOM 0 HB2 LYS A 16 -0.798 1.690 2.726 1.00 0.52 H new ATOM 0 HB3 LYS A 16 -1.092 2.210 1.078 1.00 0.52 H new ATOM 0 HG2 LYS A 16 -3.241 2.819 3.104 1.00 1.16 H new ATOM 0 HG3 LYS A 16 -1.757 3.743 3.223 1.00 1.16 H new ATOM 0 HD2 LYS A 16 -3.544 3.486 0.764 1.00 0.83 H new ATOM 0 HD3 LYS A 16 -3.323 4.920 1.747 1.00 0.83 H new ATOM 0 HE2 LYS A 16 -0.693 4.290 1.100 1.00 1.05 H new ATOM 0 HE3 LYS A 16 -1.538 3.773 -0.346 1.00 1.05 H new ATOM 0 HZ1 LYS A 16 -0.924 6.112 -0.479 1.00 1.56 H new ATOM 0 HZ2 LYS A 16 -2.615 5.954 -0.464 1.00 1.56 H new ATOM 0 HZ3 LYS A 16 -1.797 6.456 0.937 1.00 1.56 H new ATOM 256 N LEU A 17 -3.166 1.157 -0.500 1.00 0.43 N ATOM 257 CA LEU A 17 -4.120 1.509 -1.579 1.00 0.43 C ATOM 258 C LEU A 17 -5.226 0.454 -1.661 1.00 0.37 C ATOM 259 O LEU A 17 -6.351 0.745 -2.021 1.00 0.35 O ATOM 260 CB LEU A 17 -3.354 1.558 -2.896 1.00 0.47 C ATOM 261 CG LEU A 17 -3.669 2.866 -3.623 1.00 0.54 C ATOM 262 CD1 LEU A 17 -5.181 3.097 -3.629 1.00 0.70 C ATOM 263 CD2 LEU A 17 -2.979 4.024 -2.900 1.00 0.81 C ATOM 0 H LEU A 17 -2.218 0.947 -0.812 1.00 0.43 H new ATOM 0 HA LEU A 17 -4.578 2.477 -1.374 1.00 0.43 H new ATOM 0 HB2 LEU A 17 -2.283 1.483 -2.709 1.00 0.47 H new ATOM 0 HB3 LEU A 17 -3.629 0.708 -3.520 1.00 0.47 H new ATOM 0 HG LEU A 17 -3.308 2.809 -4.650 1.00 0.54 H new ATOM 0 HD11 LEU A 17 -5.405 4.029 -4.147 1.00 0.70 H new ATOM 0 HD12 LEU A 17 -5.673 2.270 -4.141 1.00 0.70 H new ATOM 0 HD13 LEU A 17 -5.544 3.156 -2.603 1.00 0.70 H new ATOM 0 HD21 LEU A 17 -3.201 4.959 -3.415 1.00 0.81 H new ATOM 0 HD22 LEU A 17 -3.342 4.080 -1.874 1.00 0.81 H new ATOM 0 HD23 LEU A 17 -1.901 3.860 -2.895 1.00 0.81 H new ATOM 275 N VAL A 18 -4.920 -0.768 -1.324 1.00 0.36 N ATOM 276 CA VAL A 18 -5.952 -1.836 -1.376 1.00 0.32 C ATOM 277 C VAL A 18 -6.847 -1.712 -0.143 1.00 0.29 C ATOM 278 O VAL A 18 -8.014 -2.045 -0.170 1.00 0.24 O ATOM 279 CB VAL A 18 -5.254 -3.198 -1.383 1.00 0.33 C ATOM 280 CG1 VAL A 18 -6.247 -4.298 -1.000 1.00 0.39 C ATOM 281 CG2 VAL A 18 -4.702 -3.477 -2.783 1.00 0.42 C ATOM 0 H VAL A 18 -3.997 -1.072 -1.014 1.00 0.36 H new ATOM 0 HA VAL A 18 -6.559 -1.739 -2.276 1.00 0.32 H new ATOM 0 HB VAL A 18 -4.439 -3.186 -0.660 1.00 0.33 H new ATOM 0 HG11 VAL A 18 -5.741 -5.264 -1.008 1.00 0.39 H new ATOM 0 HG12 VAL A 18 -6.640 -4.102 -0.002 1.00 0.39 H new ATOM 0 HG13 VAL A 18 -7.068 -4.313 -1.717 1.00 0.39 H new ATOM 0 HG21 VAL A 18 -4.204 -4.447 -2.791 1.00 0.42 H new ATOM 0 HG22 VAL A 18 -5.521 -3.483 -3.502 1.00 0.42 H new ATOM 0 HG23 VAL A 18 -3.987 -2.700 -3.054 1.00 0.42 H new ATOM 291 N PHE A 19 -6.303 -1.222 0.934 1.00 0.35 N ATOM 292 CA PHE A 19 -7.106 -1.060 2.173 1.00 0.34 C ATOM 293 C PHE A 19 -8.073 0.104 1.985 1.00 0.32 C ATOM 294 O PHE A 19 -9.173 0.107 2.501 1.00 0.30 O ATOM 295 CB PHE A 19 -6.171 -0.756 3.343 1.00 0.41 C ATOM 296 CG PHE A 19 -6.488 -1.677 4.492 1.00 0.49 C ATOM 297 CD1 PHE A 19 -7.504 -1.344 5.393 1.00 1.36 C ATOM 298 CD2 PHE A 19 -5.765 -2.863 4.654 1.00 1.36 C ATOM 299 CE1 PHE A 19 -7.799 -2.200 6.461 1.00 1.52 C ATOM 300 CE2 PHE A 19 -6.059 -3.721 5.721 1.00 1.53 C ATOM 301 CZ PHE A 19 -7.077 -3.389 6.625 1.00 1.10 C ATOM 0 H PHE A 19 -5.330 -0.925 1.008 1.00 0.35 H new ATOM 0 HA PHE A 19 -7.662 -1.975 2.379 1.00 0.34 H new ATOM 0 HB2 PHE A 19 -5.133 -0.884 3.036 1.00 0.41 H new ATOM 0 HB3 PHE A 19 -6.285 0.283 3.653 1.00 0.41 H new ATOM 0 HD1 PHE A 19 -8.061 -0.427 5.265 1.00 1.36 H new ATOM 0 HD2 PHE A 19 -4.980 -3.117 3.957 1.00 1.36 H new ATOM 0 HE1 PHE A 19 -8.583 -1.944 7.158 1.00 1.52 H new ATOM 0 HE2 PHE A 19 -5.502 -4.638 5.847 1.00 1.53 H new ATOM 0 HZ PHE A 19 -7.305 -4.050 7.448 1.00 1.10 H new ATOM 311 N PHE A 20 -7.665 1.095 1.245 1.00 0.39 N ATOM 312 CA PHE A 20 -8.549 2.265 1.014 1.00 0.41 C ATOM 313 C PHE A 20 -9.646 1.878 0.024 1.00 0.31 C ATOM 314 O PHE A 20 -10.787 2.240 0.184 1.00 0.30 O ATOM 315 CB PHE A 20 -7.715 3.421 0.447 1.00 0.53 C ATOM 316 CG PHE A 20 -8.621 4.484 -0.134 1.00 0.59 C ATOM 317 CD1 PHE A 20 -9.250 4.273 -1.368 1.00 1.29 C ATOM 318 CD2 PHE A 20 -8.825 5.684 0.558 1.00 1.43 C ATOM 319 CE1 PHE A 20 -10.084 5.260 -1.907 1.00 1.38 C ATOM 320 CE2 PHE A 20 -9.658 6.671 0.018 1.00 1.52 C ATOM 321 CZ PHE A 20 -10.288 6.459 -1.214 1.00 0.92 C ATOM 0 H PHE A 20 -6.754 1.144 0.789 1.00 0.39 H new ATOM 0 HA PHE A 20 -9.007 2.578 1.952 1.00 0.41 H new ATOM 0 HB2 PHE A 20 -7.095 3.852 1.233 1.00 0.53 H new ATOM 0 HB3 PHE A 20 -7.040 3.048 -0.323 1.00 0.53 H new ATOM 0 HD1 PHE A 20 -9.091 3.349 -1.904 1.00 1.29 H new ATOM 0 HD2 PHE A 20 -8.340 5.848 1.509 1.00 1.43 H new ATOM 0 HE1 PHE A 20 -10.570 5.096 -2.857 1.00 1.38 H new ATOM 0 HE2 PHE A 20 -9.815 7.596 0.552 1.00 1.52 H new ATOM 0 HZ PHE A 20 -10.931 7.220 -1.630 1.00 0.92 H new ATOM 331 N ALA A 21 -9.317 1.146 -1.001 1.00 0.30 N ATOM 332 CA ALA A 21 -10.361 0.753 -1.983 1.00 0.27 C ATOM 333 C ALA A 21 -11.292 -0.288 -1.353 1.00 0.20 C ATOM 334 O ALA A 21 -12.435 -0.421 -1.734 1.00 0.23 O ATOM 335 CB ALA A 21 -9.689 0.156 -3.218 1.00 0.35 C ATOM 0 H ALA A 21 -8.377 0.805 -1.200 1.00 0.30 H new ATOM 0 HA ALA A 21 -10.942 1.629 -2.269 1.00 0.27 H new ATOM 0 HB1 ALA A 21 -10.450 -0.134 -3.942 1.00 0.35 H new ATOM 0 HB2 ALA A 21 -9.026 0.897 -3.665 1.00 0.35 H new ATOM 0 HB3 ALA A 21 -9.110 -0.721 -2.929 1.00 0.35 H new ATOM 341 N GLU A 22 -10.816 -1.025 -0.387 1.00 0.19 N ATOM 342 CA GLU A 22 -11.680 -2.046 0.262 1.00 0.22 C ATOM 343 C GLU A 22 -12.649 -1.339 1.200 1.00 0.23 C ATOM 344 O GLU A 22 -13.823 -1.635 1.229 1.00 0.31 O ATOM 345 CB GLU A 22 -10.816 -3.028 1.054 1.00 0.30 C ATOM 346 CG GLU A 22 -10.098 -3.961 0.091 1.00 0.99 C ATOM 347 CD GLU A 22 -10.467 -5.411 0.409 1.00 1.44 C ATOM 348 OE1 GLU A 22 -9.808 -5.998 1.252 1.00 2.02 O ATOM 349 OE2 GLU A 22 -11.402 -5.911 -0.195 1.00 1.89 O ATOM 0 H GLU A 22 -9.866 -0.963 -0.021 1.00 0.19 H new ATOM 0 HA GLU A 22 -12.234 -2.599 -0.496 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -10.091 -2.485 1.660 1.00 0.30 H new ATOM 0 HB3 GLU A 22 -11.437 -3.604 1.740 1.00 0.30 H new ATOM 0 HG2 GLU A 22 -10.374 -3.722 -0.936 1.00 0.99 H new ATOM 0 HG3 GLU A 22 -9.020 -3.824 0.172 1.00 0.99 H new ATOM 356 N ASP A 23 -12.171 -0.389 1.951 1.00 0.24 N ATOM 357 CA ASP A 23 -13.075 0.359 2.862 1.00 0.32 C ATOM 358 C ASP A 23 -13.788 1.418 2.034 1.00 0.32 C ATOM 359 O ASP A 23 -14.985 1.376 1.831 1.00 0.37 O ATOM 360 CB ASP A 23 -12.254 1.042 3.950 1.00 0.40 C ATOM 361 CG ASP A 23 -12.579 0.420 5.309 1.00 0.50 C ATOM 362 OD1 ASP A 23 -13.674 -0.098 5.454 1.00 1.23 O ATOM 363 OD2 ASP A 23 -11.728 0.473 6.181 1.00 1.18 O ATOM 0 H ASP A 23 -11.193 -0.099 1.973 1.00 0.24 H new ATOM 0 HA ASP A 23 -13.791 -0.317 3.330 1.00 0.32 H new ATOM 0 HB2 ASP A 23 -11.190 0.937 3.736 1.00 0.40 H new ATOM 0 HB3 ASP A 23 -12.472 2.110 3.967 1.00 0.40 H new ATOM 368 N VAL A 24 -13.040 2.363 1.544 1.00 0.32 N ATOM 369 CA VAL A 24 -13.632 3.437 0.708 1.00 0.38 C ATOM 370 C VAL A 24 -14.442 2.822 -0.426 1.00 0.39 C ATOM 371 O VAL A 24 -15.552 3.230 -0.707 1.00 0.51 O ATOM 372 CB VAL A 24 -12.510 4.290 0.118 1.00 0.42 C ATOM 373 CG1 VAL A 24 -13.099 5.520 -0.564 1.00 0.50 C ATOM 374 CG2 VAL A 24 -11.566 4.724 1.239 1.00 0.53 C ATOM 0 H VAL A 24 -12.033 2.437 1.689 1.00 0.32 H new ATOM 0 HA VAL A 24 -14.285 4.055 1.324 1.00 0.38 H new ATOM 0 HB VAL A 24 -11.959 3.706 -0.619 1.00 0.42 H new ATOM 0 HG11 VAL A 24 -12.294 6.124 -0.983 1.00 0.50 H new ATOM 0 HG12 VAL A 24 -13.771 5.206 -1.363 1.00 0.50 H new ATOM 0 HG13 VAL A 24 -13.654 6.110 0.166 1.00 0.50 H new ATOM 0 HG21 VAL A 24 -10.763 5.333 0.823 1.00 0.53 H new ATOM 0 HG22 VAL A 24 -12.119 5.307 1.976 1.00 0.53 H new ATOM 0 HG23 VAL A 24 -11.141 3.842 1.719 1.00 0.53 H new ATOM 384 N GLY A 25 -13.894 1.842 -1.079 1.00 0.32 N ATOM 385 CA GLY A 25 -14.625 1.194 -2.199 1.00 0.41 C ATOM 386 C GLY A 25 -15.805 0.414 -1.633 1.00 0.47 C ATOM 387 O GLY A 25 -16.905 0.478 -2.144 1.00 0.58 O ATOM 0 H GLY A 25 -12.968 1.460 -0.886 1.00 0.32 H new ATOM 0 HA2 GLY A 25 -14.975 1.946 -2.906 1.00 0.41 H new ATOM 0 HA3 GLY A 25 -13.960 0.526 -2.747 1.00 0.41 H new ATOM 391 N SER A 26 -15.590 -0.320 -0.575 1.00 0.45 N ATOM 392 CA SER A 26 -16.718 -1.095 0.020 1.00 0.56 C ATOM 393 C SER A 26 -17.957 -0.200 0.093 1.00 0.59 C ATOM 394 O SER A 26 -19.029 -0.568 -0.345 1.00 0.76 O ATOM 395 CB SER A 26 -16.348 -1.555 1.430 1.00 0.69 C ATOM 396 OG SER A 26 -17.536 -1.784 2.176 1.00 1.32 O ATOM 0 H SER A 26 -14.692 -0.417 -0.100 1.00 0.45 H new ATOM 0 HA SER A 26 -16.922 -1.967 -0.601 1.00 0.56 H new ATOM 0 HB2 SER A 26 -15.753 -2.467 1.383 1.00 0.69 H new ATOM 0 HB3 SER A 26 -15.736 -0.800 1.922 1.00 0.69 H new ATOM 0 HG SER A 26 -17.302 -2.081 3.080 1.00 1.32 H new ATOM 402 N ASN A 27 -17.816 0.974 0.646 1.00 0.64 N ATOM 403 CA ASN A 27 -18.981 1.898 0.751 1.00 0.81 C ATOM 404 C ASN A 27 -18.800 3.059 -0.230 1.00 0.82 C ATOM 405 O ASN A 27 -18.899 4.214 0.136 1.00 1.26 O ATOM 406 CB ASN A 27 -19.064 2.449 2.176 1.00 1.01 C ATOM 407 CG ASN A 27 -17.895 3.384 2.431 1.00 0.99 C ATOM 408 OD1 ASN A 27 -17.045 3.568 1.583 1.00 1.68 O ATOM 409 ND2 ASN A 27 -17.817 3.987 3.578 1.00 1.23 N ATOM 0 H ASN A 27 -16.942 1.334 1.030 1.00 0.64 H new ATOM 0 HA ASN A 27 -19.897 1.358 0.513 1.00 0.81 H new ATOM 0 HB2 ASN A 27 -20.005 2.981 2.317 1.00 1.01 H new ATOM 0 HB3 ASN A 27 -19.050 1.630 2.895 1.00 1.01 H new ATOM 0 HD21 ASN A 27 -17.039 4.619 3.770 1.00 1.23 H new ATOM 0 HD22 ASN A 27 -18.533 3.829 4.287 1.00 1.23 H new ATOM 416 N LYS A 28 -18.534 2.764 -1.472 1.00 0.90 N ATOM 417 CA LYS A 28 -18.345 3.852 -2.473 1.00 0.95 C ATOM 418 C LYS A 28 -19.548 3.892 -3.417 1.00 1.24 C ATOM 419 O LYS A 28 -19.636 3.025 -4.270 1.00 1.88 O ATOM 420 CB LYS A 28 -17.071 3.587 -3.280 1.00 1.42 C ATOM 421 CG LYS A 28 -15.982 4.576 -2.856 1.00 1.28 C ATOM 422 CD LYS A 28 -15.677 5.527 -4.015 1.00 1.76 C ATOM 423 CE LYS A 28 -14.172 5.532 -4.289 1.00 2.44 C ATOM 424 NZ LYS A 28 -13.916 6.100 -5.643 1.00 3.06 N ATOM 425 OXT LYS A 28 -20.361 4.790 -3.271 1.00 1.77 O ATOM 0 H LYS A 28 -18.439 1.817 -1.838 1.00 0.90 H new ATOM 0 HA LYS A 28 -18.256 4.808 -1.958 1.00 0.95 H new ATOM 0 HB2 LYS A 28 -16.731 2.564 -3.118 1.00 1.42 H new ATOM 0 HB3 LYS A 28 -17.275 3.690 -4.346 1.00 1.42 H new ATOM 0 HG2 LYS A 28 -16.309 5.142 -1.984 1.00 1.28 H new ATOM 0 HG3 LYS A 28 -15.080 4.038 -2.566 1.00 1.28 H new ATOM 0 HD2 LYS A 28 -16.219 5.215 -4.908 1.00 1.76 H new ATOM 0 HD3 LYS A 28 -16.016 6.534 -3.772 1.00 1.76 H new ATOM 0 HE2 LYS A 28 -13.656 6.122 -3.532 1.00 2.44 H new ATOM 0 HE3 LYS A 28 -13.777 4.518 -4.227 1.00 2.44 H new ATOM 0 HZ1 LYS A 28 -12.893 6.104 -5.830 1.00 3.06 H new ATOM 0 HZ2 LYS A 28 -14.397 5.520 -6.360 1.00 3.06 H new ATOM 0 HZ3 LYS A 28 -14.279 7.074 -5.685 1.00 3.06 H new TER 439 LYS A 28 END