USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 hydrogens (3 hets) HEADER FIMBRIAL PROTEIN 05-OCT-95 1PAN TITLE A COMPARISON OF NMR SOLUTION STRUCTURES OF THE RECEPTOR TITLE 2 BINDING DOMAINS OF PSEUDOMONAS AERUGINOSA PILI STRAINS PAO, TITLE 3 KB7, AND PAK: IMPLICATIONS FOR RECEPTOR BINDING AND TITLE 4 SYNTHETIC VACCINE DESIGN COMPND MOL_ID: 1; COMPND 2 MOLECULE: PAO PILIN, TRANS; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: FIMBRIAL PROTEIN; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; SOURCE 3 ORGANISM_TAXID: 287; SOURCE 4 STRAIN: O KEYWDS FIMBRIAL PROTEIN EXPDTA SOLUTION NMR AUTHOR A.P.CAMPBELL,C.MCINNES,R.S.HODGES,B.D.SYKES REVDAT 2 24-FEB-09 1PAN 1 VERSN REVDAT 1 29-JAN-96 1PAN 0 JRNL AUTH A.P.CAMPBELL,C.MCINNES,R.S.HODGES,B.D.SYKES JRNL TITL COMPARISON OF NMR SOLUTION STRUCTURES OF THE JRNL TITL 2 RECEPTOR BINDING DOMAINS OF PSEUDOMONAS AERUGINOSA JRNL TITL 3 PILI STRAINS PAO, KB7, AND PAK: IMPLICATIONS FOR JRNL TITL 4 RECEPTOR BINDING AND SYNTHETIC VACCINE DESIGN. JRNL REF BIOCHEMISTRY V. 34 16255 1995 JRNL REFN ISSN 0006-2960 JRNL PMID 8845350 JRNL DOI 10.1021/BI00050A005 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH C.MCINNES,C.M.KAY,R.S.HODGES,B.D.SYKES REMARK 1 TITL CONFORMATIONAL DIFFERENCES BETWEEN CIS AND TRANS REMARK 1 TITL 2 PROLINE ISOMERS OF A PEPTIDE ANTIGEN REPRESENTING REMARK 1 TITL 3 THE RECEPTOR BINDING DOMAIN OF PSEUDOMONAS REMARK 1 TITL 4 AERUGINOSA AS STUDIED BY 1H NMR REMARK 1 REF BIOPOLYMERS V. 34 1221 1994 REMARK 1 REFN ISSN 0006-3525 REMARK 1 REFERENCE 2 REMARK 1 AUTH C.MCINNES,F.D.SOENNICHSEN,C.M.KAY,R.S.HODGES, REMARK 1 AUTH 2 B.D.SYKES REMARK 1 TITL NMR SOLUTION STRUCTURE AND FLEXIBILITY OF A REMARK 1 TITL 2 PEPTIDE ANTIGEN REPRESENTING THE RECEPTOR BINDING REMARK 1 TITL 3 DOMAIN OF PSEUDOMONAS AERUGINOSA REMARK 1 REF BIOCHEMISTRY V. 32 13432 1993 REMARK 1 REFN ISSN 0006-2960 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PEPFLEX II REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1PAN 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 CYS A 142 -86.37 -110.69 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1PAO RELATED DB: PDB DBREF 1PAN A 128 144 UNP P04739 FMPO_PSEAE 133 149 SEQRES 1 A 18 ACE ALA CYS LYS SER THR GLN ASP PRO MET PHE THR PRO SEQRES 2 A 18 LYS GLY CYS ASP ASN HET ACE A 127 6 HETNAM ACE ACETYL GROUP FORMUL 1 ACE C2 H4 O SSBOND *** CYS A 129 CYS A 142 1555 1555 2.00 LINK C ACE A 127 N ALA A 128 1555 1555 1.34 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 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 131 SER OG : rot 35:sc= 0.349 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 133 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 136 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 138 THR OG1 : rot 40:sc= 0.312 USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 144 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -10.330 0.899 2.799 1.00 0.00 C HETATM 2 O ACE A 127 -9.876 0.711 1.667 1.00 0.00 O HETATM 3 CH3 ACE A 127 -10.993 -0.245 3.566 1.00 0.00 C HETATM 0 H1 ACE A 127 -10.452 -0.421 4.496 1.00 0.00 H new HETATM 0 H2 ACE A 127 -12.026 0.019 3.791 1.00 0.00 H new HETATM 0 H3 ACE A 127 -10.974 -1.150 2.958 1.00 0.00 H new ATOM 7 N ALA A 128 -10.284 2.076 3.443 1.00 0.00 N ATOM 8 CA ALA A 128 -9.674 3.296 2.854 1.00 0.00 C ATOM 9 C ALA A 128 -8.210 3.440 3.352 1.00 0.00 C ATOM 10 O ALA A 128 -7.956 3.920 4.462 1.00 0.00 O ATOM 11 CB ALA A 128 -10.540 4.515 3.233 1.00 0.00 C ATOM 0 H ALA A 128 -10.663 2.217 4.379 1.00 0.00 H new ATOM 0 HA ALA A 128 -9.641 3.226 1.767 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -10.103 5.418 2.807 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -11.549 4.380 2.842 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -10.581 4.609 4.318 1.00 0.00 H new ATOM 17 N CYS A 129 -7.260 2.987 2.513 1.00 0.00 N ATOM 18 CA CYS A 129 -5.808 2.994 2.833 1.00 0.00 C ATOM 19 C CYS A 129 -5.053 4.061 1.985 1.00 0.00 C ATOM 20 O CYS A 129 -5.451 4.399 0.864 1.00 0.00 O ATOM 21 CB CYS A 129 -5.271 1.565 2.595 1.00 0.00 C ATOM 22 SG CYS A 129 -3.668 1.371 3.394 1.00 0.00 S ATOM 0 H CYS A 129 -7.471 2.604 1.591 1.00 0.00 H new ATOM 0 HA CYS A 129 -5.643 3.273 3.874 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -5.975 0.832 2.990 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -5.179 1.375 1.526 1.00 0.00 H new ATOM 27 N LYS A 130 -3.931 4.572 2.531 1.00 0.00 N ATOM 28 CA LYS A 130 -3.087 5.599 1.857 1.00 0.00 C ATOM 29 C LYS A 130 -2.236 4.965 0.714 1.00 0.00 C ATOM 30 O LYS A 130 -1.534 3.971 0.925 1.00 0.00 O ATOM 31 CB LYS A 130 -2.195 6.276 2.939 1.00 0.00 C ATOM 32 CG LYS A 130 -1.235 7.398 2.472 1.00 0.00 C ATOM 33 CD LYS A 130 -1.921 8.656 1.892 1.00 0.00 C ATOM 34 CE LYS A 130 -0.950 9.732 1.364 1.00 0.00 C ATOM 35 NZ LYS A 130 -0.199 10.420 2.432 1.00 0.00 N ATOM 0 H LYS A 130 -3.580 4.291 3.446 1.00 0.00 H new ATOM 0 HA LYS A 130 -3.717 6.353 1.384 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -2.851 6.691 3.705 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -1.598 5.500 3.417 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -0.616 7.699 3.317 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -0.565 6.989 1.716 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -2.581 8.352 1.080 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -2.549 9.100 2.664 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -0.244 9.267 0.676 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -1.513 10.470 0.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 0.434 11.129 2.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -0.865 10.891 3.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 0.364 9.726 2.963 1.00 0.00 H new ATOM 49 N SER A 131 -2.303 5.574 -0.486 1.00 0.00 N ATOM 50 CA SER A 131 -1.570 5.093 -1.688 1.00 0.00 C ATOM 51 C SER A 131 -0.125 5.666 -1.719 1.00 0.00 C ATOM 52 O SER A 131 0.110 6.798 -2.155 1.00 0.00 O ATOM 53 CB SER A 131 -2.384 5.444 -2.960 1.00 0.00 C ATOM 54 OG SER A 131 -2.578 6.847 -3.119 1.00 0.00 O ATOM 0 H SER A 131 -2.862 6.410 -0.656 1.00 0.00 H new ATOM 0 HA SER A 131 -1.466 4.009 -1.650 1.00 0.00 H new ATOM 0 HB2 SER A 131 -1.868 5.051 -3.836 1.00 0.00 H new ATOM 0 HB3 SER A 131 -3.355 4.950 -2.913 1.00 0.00 H new ATOM 0 HG SER A 131 -1.786 7.325 -2.796 1.00 0.00 H new ATOM 60 N THR A 132 0.831 4.862 -1.221 1.00 0.00 N ATOM 61 CA THR A 132 2.271 5.237 -1.164 1.00 0.00 C ATOM 62 C THR A 132 3.059 3.910 -1.380 1.00 0.00 C ATOM 63 O THR A 132 3.509 3.291 -0.413 1.00 0.00 O ATOM 64 CB THR A 132 2.572 5.966 0.190 1.00 0.00 C ATOM 65 OG1 THR A 132 1.815 7.171 0.275 1.00 0.00 O ATOM 66 CG2 THR A 132 4.043 6.365 0.386 1.00 0.00 C ATOM 0 H THR A 132 0.636 3.934 -0.845 1.00 0.00 H new ATOM 0 HA THR A 132 2.572 5.950 -1.932 1.00 0.00 H new ATOM 0 HB THR A 132 2.306 5.240 0.958 1.00 0.00 H new ATOM 0 HG1 THR A 132 2.008 7.619 1.125 1.00 0.00 H new ATOM 0 HG21 THR A 132 4.160 6.863 1.348 1.00 0.00 H new ATOM 0 HG22 THR A 132 4.668 5.473 0.361 1.00 0.00 H new ATOM 0 HG23 THR A 132 4.346 7.043 -0.412 1.00 0.00 H new ATOM 74 N GLN A 133 3.236 3.479 -2.649 1.00 0.00 N ATOM 75 CA GLN A 133 3.850 2.158 -2.974 1.00 0.00 C ATOM 76 C GLN A 133 5.403 2.265 -2.980 1.00 0.00 C ATOM 77 O GLN A 133 6.014 2.785 -3.919 1.00 0.00 O ATOM 78 CB GLN A 133 3.288 1.613 -4.317 1.00 0.00 C ATOM 79 CG GLN A 133 1.816 1.140 -4.220 1.00 0.00 C ATOM 80 CD GLN A 133 1.272 0.537 -5.524 1.00 0.00 C ATOM 81 OE1 GLN A 133 1.535 -0.620 -5.852 1.00 0.00 O ATOM 82 NE2 GLN A 133 0.493 1.292 -6.284 1.00 0.00 N ATOM 0 H GLN A 133 2.965 4.021 -3.469 1.00 0.00 H new ATOM 0 HA GLN A 133 3.582 1.439 -2.199 1.00 0.00 H new ATOM 0 HB2 GLN A 133 3.363 2.391 -5.076 1.00 0.00 H new ATOM 0 HB3 GLN A 133 3.908 0.781 -4.651 1.00 0.00 H new ATOM 0 HG2 GLN A 133 1.734 0.398 -3.426 1.00 0.00 H new ATOM 0 HG3 GLN A 133 1.191 1.985 -3.933 1.00 0.00 H new ATOM 0 HE21 GLN A 133 0.281 2.250 -6.004 1.00 0.00 H new ATOM 0 HE22 GLN A 133 0.105 0.916 -7.149 1.00 0.00 H new ATOM 91 N ASP A 134 6.002 1.786 -1.875 1.00 0.00 N ATOM 92 CA ASP A 134 7.471 1.838 -1.617 1.00 0.00 C ATOM 93 C ASP A 134 8.015 0.441 -1.135 1.00 0.00 C ATOM 94 O ASP A 134 7.213 -0.422 -0.755 1.00 0.00 O ATOM 95 CB ASP A 134 7.739 2.939 -0.545 1.00 0.00 C ATOM 96 CG ASP A 134 7.687 4.372 -1.097 1.00 0.00 C ATOM 97 OD1 ASP A 134 6.578 4.934 -1.227 1.00 0.00 O ATOM 98 OD2 ASP A 134 8.758 4.937 -1.413 1.00 0.00 O ATOM 0 H ASP A 134 5.480 1.343 -1.119 1.00 0.00 H new ATOM 0 HA ASP A 134 7.997 2.081 -2.540 1.00 0.00 H new ATOM 0 HB2 ASP A 134 7.004 2.841 0.254 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.719 2.767 -0.099 1.00 0.00 H new ATOM 103 N PRO A 135 9.359 0.163 -1.085 1.00 0.00 N ATOM 104 CA PRO A 135 9.919 -1.120 -0.561 1.00 0.00 C ATOM 105 C PRO A 135 9.530 -1.565 0.885 1.00 0.00 C ATOM 106 O PRO A 135 9.262 -2.753 1.087 1.00 0.00 O ATOM 107 CB PRO A 135 11.440 -0.927 -0.719 1.00 0.00 C ATOM 108 CG PRO A 135 11.598 0.074 -1.861 1.00 0.00 C ATOM 109 CD PRO A 135 10.403 1.014 -1.694 1.00 0.00 C ATOM 0 HA PRO A 135 9.488 -1.949 -1.122 1.00 0.00 H new ATOM 0 HB2 PRO A 135 11.887 -0.549 0.201 1.00 0.00 H new ATOM 0 HB3 PRO A 135 11.935 -1.870 -0.950 1.00 0.00 H new ATOM 0 HG2 PRO A 135 12.543 0.613 -1.792 1.00 0.00 H new ATOM 0 HG3 PRO A 135 11.584 -0.422 -2.832 1.00 0.00 H new ATOM 0 HD2 PRO A 135 10.649 1.862 -1.055 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.078 1.420 -2.652 1.00 0.00 H new ATOM 117 N MET A 136 9.461 -0.634 1.860 1.00 0.00 N ATOM 118 CA MET A 136 8.951 -0.935 3.235 1.00 0.00 C ATOM 119 C MET A 136 7.386 -1.065 3.340 1.00 0.00 C ATOM 120 O MET A 136 6.898 -1.720 4.265 1.00 0.00 O ATOM 121 CB MET A 136 9.507 0.173 4.175 1.00 0.00 C ATOM 122 CG MET A 136 9.353 -0.084 5.687 1.00 0.00 C ATOM 123 SD MET A 136 10.140 -1.638 6.178 1.00 0.00 S ATOM 124 CE MET A 136 11.877 -1.160 6.304 1.00 0.00 C ATOM 0 H MET A 136 9.750 0.336 1.730 1.00 0.00 H new ATOM 0 HA MET A 136 9.304 -1.923 3.530 1.00 0.00 H new ATOM 0 HB2 MET A 136 10.566 0.310 3.956 1.00 0.00 H new ATOM 0 HB3 MET A 136 9.008 1.111 3.933 1.00 0.00 H new ATOM 0 HG2 MET A 136 9.796 0.741 6.245 1.00 0.00 H new ATOM 0 HG3 MET A 136 8.295 -0.113 5.947 1.00 0.00 H new ATOM 0 HE1 MET A 136 12.472 -2.024 6.599 1.00 0.00 H new ATOM 0 HE2 MET A 136 12.224 -0.793 5.338 1.00 0.00 H new ATOM 0 HE3 MET A 136 11.985 -0.373 7.051 1.00 0.00 H new ATOM 134 N PHE A 137 6.621 -0.485 2.394 1.00 0.00 N ATOM 135 CA PHE A 137 5.145 -0.641 2.293 1.00 0.00 C ATOM 136 C PHE A 137 4.790 -2.002 1.616 1.00 0.00 C ATOM 137 O PHE A 137 5.534 -2.511 0.770 1.00 0.00 O ATOM 138 CB PHE A 137 4.644 0.584 1.474 1.00 0.00 C ATOM 139 CG PHE A 137 3.133 0.729 1.207 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.577 0.187 0.041 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.346 1.553 2.020 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.271 0.499 -0.327 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.040 1.864 1.648 1.00 0.00 C ATOM 144 CZ PHE A 137 0.512 1.350 0.466 1.00 0.00 C ATOM 0 H PHE A 137 7.010 0.114 1.666 1.00 0.00 H new ATOM 0 HA PHE A 137 4.660 -0.663 3.269 1.00 0.00 H new ATOM 0 HB2 PHE A 137 4.976 1.485 1.990 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.150 0.565 0.509 1.00 0.00 H new ATOM 0 HD1 PHE A 137 3.165 -0.477 -0.576 1.00 0.00 H new ATOM 0 HD2 PHE A 137 2.753 1.949 2.939 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.849 0.080 -1.228 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.437 2.503 2.276 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.491 1.614 0.165 1.00 0.00 H new ATOM 154 N THR A 138 3.627 -2.561 1.998 1.00 0.00 N ATOM 155 CA THR A 138 3.092 -3.819 1.405 1.00 0.00 C ATOM 156 C THR A 138 1.880 -3.444 0.484 1.00 0.00 C ATOM 157 O THR A 138 0.808 -3.150 1.028 1.00 0.00 O ATOM 158 CB THR A 138 2.693 -4.861 2.498 1.00 0.00 C ATOM 159 OG1 THR A 138 1.812 -4.293 3.466 1.00 0.00 O ATOM 160 CG2 THR A 138 3.899 -5.458 3.244 1.00 0.00 C ATOM 0 H THR A 138 3.028 -2.163 2.721 1.00 0.00 H new ATOM 0 HA THR A 138 3.869 -4.302 0.813 1.00 0.00 H new ATOM 0 HB THR A 138 2.195 -5.661 1.950 1.00 0.00 H new ATOM 0 HG1 THR A 138 1.164 -3.711 3.017 1.00 0.00 H new ATOM 0 HG21 THR A 138 3.549 -6.173 3.988 1.00 0.00 H new ATOM 0 HG22 THR A 138 4.552 -5.964 2.533 1.00 0.00 H new ATOM 0 HG23 THR A 138 4.452 -4.660 3.740 1.00 0.00 H new ATOM 168 N PRO A 139 1.968 -3.451 -0.884 1.00 0.00 N ATOM 169 CA PRO A 139 0.813 -3.159 -1.781 1.00 0.00 C ATOM 170 C PRO A 139 -0.447 -4.066 -1.657 1.00 0.00 C ATOM 171 O PRO A 139 -1.567 -3.550 -1.673 1.00 0.00 O ATOM 172 CB PRO A 139 1.441 -3.203 -3.190 1.00 0.00 C ATOM 173 CG PRO A 139 2.922 -2.905 -2.979 1.00 0.00 C ATOM 174 CD PRO A 139 3.237 -3.554 -1.633 1.00 0.00 C ATOM 0 HA PRO A 139 0.371 -2.201 -1.506 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.298 -4.179 -3.654 1.00 0.00 H new ATOM 0 HB3 PRO A 139 0.981 -2.466 -3.849 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.532 -3.325 -3.778 1.00 0.00 H new ATOM 0 HG3 PRO A 139 3.115 -1.832 -2.961 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.547 -4.592 -1.753 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.047 -3.036 -1.120 1.00 0.00 H new ATOM 182 N LYS A 140 -0.264 -5.393 -1.510 1.00 0.00 N ATOM 183 CA LYS A 140 -1.378 -6.361 -1.324 1.00 0.00 C ATOM 184 C LYS A 140 -1.984 -6.195 0.105 1.00 0.00 C ATOM 185 O LYS A 140 -1.309 -6.432 1.113 1.00 0.00 O ATOM 186 CB LYS A 140 -0.839 -7.792 -1.593 1.00 0.00 C ATOM 187 CG LYS A 140 -1.934 -8.881 -1.685 1.00 0.00 C ATOM 188 CD LYS A 140 -1.416 -10.300 -1.995 1.00 0.00 C ATOM 189 CE LYS A 140 -0.905 -10.492 -3.437 1.00 0.00 C ATOM 190 NZ LYS A 140 -0.485 -11.884 -3.679 1.00 0.00 N ATOM 0 H LYS A 140 0.658 -5.830 -1.516 1.00 0.00 H new ATOM 0 HA LYS A 140 -2.187 -6.173 -2.030 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -0.272 -7.784 -2.524 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -0.143 -8.060 -0.798 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -2.479 -8.907 -0.742 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -2.647 -8.594 -2.458 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -0.609 -10.538 -1.302 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -2.218 -11.015 -1.809 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -1.690 -10.220 -4.142 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -0.066 -9.820 -3.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -0.147 -11.979 -4.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 0.281 -12.135 -3.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -1.293 -12.522 -3.528 1.00 0.00 H new ATOM 204 N GLY A 141 -3.252 -5.755 0.148 1.00 0.00 N ATOM 205 CA GLY A 141 -3.949 -5.395 1.411 1.00 0.00 C ATOM 206 C GLY A 141 -4.133 -3.875 1.677 1.00 0.00 C ATOM 207 O GLY A 141 -5.075 -3.526 2.393 1.00 0.00 O ATOM 0 H GLY A 141 -3.829 -5.636 -0.685 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -4.933 -5.865 1.407 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -3.394 -5.825 2.245 1.00 0.00 H new ATOM 211 N CYS A 142 -3.277 -2.986 1.124 1.00 0.00 N ATOM 212 CA CYS A 142 -3.422 -1.514 1.254 1.00 0.00 C ATOM 213 C CYS A 142 -3.807 -0.952 -0.144 1.00 0.00 C ATOM 214 O CYS A 142 -5.005 -0.799 -0.400 1.00 0.00 O ATOM 215 CB CYS A 142 -2.148 -0.922 1.904 1.00 0.00 C ATOM 216 SG CYS A 142 -2.293 0.872 2.038 1.00 0.00 S ATOM 0 H CYS A 142 -2.465 -3.267 0.574 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.225 -1.219 1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -1.999 -1.357 2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.273 -1.180 1.307 1.00 0.00 H new ATOM 221 N ASP A 143 -2.836 -0.644 -1.033 1.00 0.00 N ATOM 222 CA ASP A 143 -3.116 -0.135 -2.405 1.00 0.00 C ATOM 223 C ASP A 143 -2.217 -0.928 -3.387 1.00 0.00 C ATOM 224 O ASP A 143 -1.001 -0.712 -3.440 1.00 0.00 O ATOM 225 CB ASP A 143 -2.864 1.394 -2.508 1.00 0.00 C ATOM 226 CG ASP A 143 -3.904 2.239 -1.758 1.00 0.00 C ATOM 227 OD1 ASP A 143 -3.747 2.428 -0.533 1.00 0.00 O ATOM 228 OD2 ASP A 143 -4.881 2.706 -2.383 1.00 0.00 O ATOM 0 H ASP A 143 -1.842 -0.738 -0.827 1.00 0.00 H new ATOM 0 HA ASP A 143 -4.167 -0.283 -2.654 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -1.873 1.618 -2.113 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -2.862 1.684 -3.559 1.00 0.00 H new ATOM 233 N ASN A 144 -2.832 -1.848 -4.154 1.00 0.00 N ATOM 234 CA ASN A 144 -2.110 -2.726 -5.110 1.00 0.00 C ATOM 235 C ASN A 144 -2.205 -2.113 -6.526 1.00 0.00 C ATOM 236 O ASN A 144 -1.164 -1.651 -7.044 1.00 0.00 O ATOM 237 CB ASN A 144 -2.695 -4.163 -5.009 1.00 0.00 C ATOM 238 CG ASN A 144 -1.899 -5.242 -5.771 1.00 0.00 C ATOM 239 OD1 ASN A 144 -2.157 -5.515 -6.943 1.00 0.00 O ATOM 240 ND2 ASN A 144 -0.925 -5.873 -5.131 1.00 0.00 N ATOM 241 OXT ASN A 144 -3.305 -2.092 -7.126 1.00 0.00 O ATOM 0 H ASN A 144 -3.839 -2.008 -4.133 1.00 0.00 H new ATOM 0 HA ASN A 144 -1.049 -2.799 -4.872 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -2.747 -4.445 -3.958 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -3.717 -4.151 -5.387 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -0.382 -6.592 -5.610 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -0.718 -5.640 -4.160 1.00 0.00 H new TER 248 ASN A 144 CONECT 1 2 3 7 CONECT 2 1 CONECT 3 1 4 5 6 CONECT 4 3 CONECT 5 3 CONECT 6 3 CONECT 7 1 CONECT 22 216 CONECT 216 22 END