USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 128 hydrogens (4 hets) HEADER FIMBRIAL PROTEIN 25-AUG-93 1PAK TITLE NMR SOLUTION STRUCTURE AND FLEXIBILITY OF A PEPTIDE ANTIGEN TITLE 2 REPRESENTING THE RECEPTOR BINDING DOMAIN OF PSEUDOMONAS TITLE 3 AERUGINOSA COMPND MOL_ID: 1; COMPND 2 MOLECULE: FIMBRIAL PROTEIN PRECURSOR; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; SOURCE 3 ORGANISM_TAXID: 287 KEYWDS FIMBRIAL PROTEIN EXPDTA SOLUTION NMR AUTHOR C.MCINNES,F.D.SONNICHSEN,C.M.KAY,R.S.HODGES,B.D.SYKES REVDAT 2 24-FEB-09 1PAK 1 VERSN REVDAT 1 31-JAN-94 1PAK 0 JRNL AUTH C.MCINNES,F.D.SONNICHSEN,C.M.KAY,R.S.HODGES, JRNL AUTH 2 B.D.SYKES JRNL TITL NMR SOLUTION STRUCTURE AND FLEXIBILITY OF A JRNL TITL 2 PEPTIDE ANTIGEN REPRESENTING THE RECEPTOR BINDING JRNL TITL 3 DOMAIN OF PSEUDOMONAS AERUGINOSA. JRNL REF BIOCHEMISTRY V. 32 13432 1993 JRNL REFN ISSN 0006-2960 JRNL PMID 8257679 JRNL DOI 10.1021/BI00212A008 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 THE CIS AND REMARK 1 TITL 2 TRANS PROLINE ISOMERS OF A PEPTIDE ANTIGEN REMARK 1 TITL 3 REPRESENTING THE RECEPTOR BINDING DOMAIN OF REMARK 1 TITL 4 PSEUDOMONAS AERUGINOSA REMARK 1 REF TO BE PUBLISHED REMARK 1 REFN REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NULL REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1PAK 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: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 GLU A 135 CD GLU A 135 OE2 0.117 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 ASP A 132 CB - CG - OD2 ANGL. DEV. = -6.0 DEGREES REMARK 500 REMARK 500 REMARK: NULL 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 132 -102.71 -117.18 REMARK 500 GLN A 133 74.39 -115.24 REMARK 500 CYS A 142 -84.84 -74.40 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 OH A 145 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1PAJ RELATED DB: PDB DBREF 1PAK A 128 144 UNP P02973 FMPA_PSEAE 134 150 SEQRES 1 A 18 ACE LYS CYS THR SER ASP GLN ASP GLU GLN PHE ILE PRO SEQRES 2 A 18 LYS GLY CYS SER LYS HET ACE A 127 6 HET OH A 145 2 HETNAM ACE ACETYL GROUP HETNAM OH HYDROXIDE ION FORMUL 1 ACE C2 H4 O FORMUL 2 OH H O 1- SSBOND *** CYS A 129 CYS A 142 1555 1555 2.01 LINK C ACE A 127 N LYS A 128 1555 1555 1.34 LINK C LYS A 144 O OH A 145 1555 1555 1.37 SITE *** AC1 2 SER A 143 LYS A 144 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 128 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.867) USER MOD Single : A 130 THR OG1 : rot 40:sc= 0.0785 USER MOD Single : A 131 SER OG : rot 180:sc= 0 USER MOD Single : A 133 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 136 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 143 SER OG : rot 31:sc= 0.329 USER MOD Single : A 144 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.288) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -3.111 -5.446 1.769 1.00 0.00 C HETATM 2 O ACE A 127 -3.230 -5.068 2.936 1.00 0.00 O HETATM 3 CH3 ACE A 127 -4.339 -5.831 0.950 1.00 0.00 C HETATM 0 H1 ACE A 127 -4.407 -5.188 0.072 1.00 0.00 H new HETATM 0 H2 ACE A 127 -4.254 -6.870 0.633 1.00 0.00 H new HETATM 0 H3 ACE A 127 -5.235 -5.710 1.559 1.00 0.00 H new ATOM 7 N LYS A 128 -1.938 -5.542 1.129 1.00 0.00 N ATOM 8 CA LYS A 128 -0.640 -5.176 1.760 1.00 0.00 C ATOM 9 C LYS A 128 -0.288 -3.701 1.422 1.00 0.00 C ATOM 10 O LYS A 128 -0.353 -3.274 0.265 1.00 0.00 O ATOM 11 CB LYS A 128 0.501 -6.119 1.277 1.00 0.00 C ATOM 12 CG LYS A 128 0.607 -7.483 1.999 1.00 0.00 C ATOM 13 CD LYS A 128 -0.457 -8.564 1.692 1.00 0.00 C ATOM 14 CE LYS A 128 -0.370 -9.255 0.315 1.00 0.00 C ATOM 15 NZ LYS A 128 -0.946 -8.456 -0.783 1.00 0.00 N ATOM 0 H LYS A 128 -1.850 -5.871 0.168 1.00 0.00 H new ATOM 0 HA LYS A 128 -0.739 -5.287 2.840 1.00 0.00 H new ATOM 0 HB2 LYS A 128 0.365 -6.304 0.211 1.00 0.00 H new ATOM 0 HB3 LYS A 128 1.450 -5.596 1.391 1.00 0.00 H new ATOM 0 HG2 LYS A 128 1.585 -7.905 1.768 1.00 0.00 H new ATOM 0 HG3 LYS A 128 0.587 -7.293 3.072 1.00 0.00 H new ATOM 0 HD2 LYS A 128 -0.393 -9.332 2.462 1.00 0.00 H new ATOM 0 HD3 LYS A 128 -1.442 -8.106 1.780 1.00 0.00 H new ATOM 0 HE2 LYS A 128 0.675 -9.467 0.089 1.00 0.00 H new ATOM 0 HE3 LYS A 128 -0.886 -10.214 0.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 128 -1.306 -9.092 -1.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 128 -1.726 -7.874 -0.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 128 -0.212 -7.838 -1.185 1.00 0.00 H new ATOM 28 N CYS A 129 0.125 -2.942 2.452 1.00 0.00 N ATOM 29 CA CYS A 129 0.516 -1.512 2.305 1.00 0.00 C ATOM 30 C CYS A 129 1.847 -1.329 1.519 1.00 0.00 C ATOM 31 O CYS A 129 1.847 -0.794 0.407 1.00 0.00 O ATOM 32 CB CYS A 129 0.503 -0.850 3.705 1.00 0.00 C ATOM 33 SG CYS A 129 -1.165 -0.339 4.191 1.00 0.00 S ATOM 0 H CYS A 129 0.200 -3.291 3.407 1.00 0.00 H new ATOM 0 HA CYS A 129 -0.214 -0.994 1.683 1.00 0.00 H new ATOM 0 HB2 CYS A 129 0.898 -1.550 4.442 1.00 0.00 H new ATOM 0 HB3 CYS A 129 1.163 0.017 3.703 1.00 0.00 H new ATOM 38 N THR A 130 2.949 -1.821 2.091 1.00 0.00 N ATOM 39 CA THR A 130 4.249 -1.949 1.377 1.00 0.00 C ATOM 40 C THR A 130 4.294 -3.325 0.649 1.00 0.00 C ATOM 41 O THR A 130 4.314 -4.387 1.281 1.00 0.00 O ATOM 42 CB THR A 130 5.480 -1.779 2.320 1.00 0.00 C ATOM 43 OG1 THR A 130 5.388 -2.623 3.465 1.00 0.00 O ATOM 44 CG2 THR A 130 5.662 -0.334 2.807 1.00 0.00 C ATOM 0 H THR A 130 2.979 -2.144 3.058 1.00 0.00 H new ATOM 0 HA THR A 130 4.314 -1.138 0.651 1.00 0.00 H new ATOM 0 HB THR A 130 6.342 -2.060 1.715 1.00 0.00 H new ATOM 0 HG1 THR A 130 5.029 -3.496 3.200 1.00 0.00 H new ATOM 0 HG21 THR A 130 6.534 -0.277 3.459 1.00 0.00 H new ATOM 0 HG22 THR A 130 5.807 0.323 1.950 1.00 0.00 H new ATOM 0 HG23 THR A 130 4.775 -0.021 3.358 1.00 0.00 H new ATOM 52 N SER A 131 4.335 -3.275 -0.693 1.00 0.00 N ATOM 53 CA SER A 131 4.626 -4.473 -1.537 1.00 0.00 C ATOM 54 C SER A 131 6.136 -4.847 -1.560 1.00 0.00 C ATOM 55 O SER A 131 6.483 -5.995 -1.268 1.00 0.00 O ATOM 56 CB SER A 131 4.019 -4.288 -2.951 1.00 0.00 C ATOM 57 OG SER A 131 4.588 -3.196 -3.669 1.00 0.00 O ATOM 0 H SER A 131 4.172 -2.422 -1.228 1.00 0.00 H new ATOM 0 HA SER A 131 4.140 -5.334 -1.079 1.00 0.00 H new ATOM 0 HB2 SER A 131 4.162 -5.205 -3.523 1.00 0.00 H new ATOM 0 HB3 SER A 131 2.944 -4.134 -2.860 1.00 0.00 H new ATOM 0 HG SER A 131 4.167 -3.130 -4.552 1.00 0.00 H new ATOM 63 N ASP A 132 7.017 -3.883 -1.871 1.00 0.00 N ATOM 64 CA ASP A 132 8.483 -4.035 -1.722 1.00 0.00 C ATOM 65 C ASP A 132 8.910 -2.970 -0.672 1.00 0.00 C ATOM 66 O ASP A 132 8.663 -3.162 0.523 1.00 0.00 O ATOM 67 CB ASP A 132 9.117 -4.000 -3.142 1.00 0.00 C ATOM 68 CG ASP A 132 8.938 -5.280 -3.972 1.00 0.00 C ATOM 69 OD1 ASP A 132 9.773 -6.181 -4.013 1.00 0.00 O ATOM 70 OD2 ASP A 132 7.748 -5.295 -4.654 1.00 0.00 O ATOM 0 H ASP A 132 6.737 -2.972 -2.234 1.00 0.00 H new ATOM 0 HA ASP A 132 8.843 -4.984 -1.325 1.00 0.00 H new ATOM 0 HB2 ASP A 132 8.685 -3.165 -3.694 1.00 0.00 H new ATOM 0 HB3 ASP A 132 10.183 -3.798 -3.041 1.00 0.00 H new ATOM 76 N GLN A 133 9.496 -1.847 -1.106 1.00 0.00 N ATOM 77 CA GLN A 133 9.659 -0.627 -0.284 1.00 0.00 C ATOM 78 C GLN A 133 8.809 0.504 -0.943 1.00 0.00 C ATOM 79 O GLN A 133 9.334 1.411 -1.596 1.00 0.00 O ATOM 80 CB GLN A 133 11.187 -0.360 -0.205 1.00 0.00 C ATOM 81 CG GLN A 133 11.612 0.845 0.653 1.00 0.00 C ATOM 82 CD GLN A 133 11.418 0.671 2.169 1.00 0.00 C ATOM 83 OE1 GLN A 133 10.310 0.770 2.692 1.00 0.00 O ATOM 84 NE2 GLN A 133 12.481 0.411 2.910 1.00 0.00 N ATOM 0 H GLN A 133 9.877 -1.752 -2.048 1.00 0.00 H new ATOM 0 HA GLN A 133 9.295 -0.707 0.740 1.00 0.00 H new ATOM 0 HB2 GLN A 133 11.673 -1.252 0.189 1.00 0.00 H new ATOM 0 HB3 GLN A 133 11.564 -0.213 -1.217 1.00 0.00 H new ATOM 0 HG2 GLN A 133 12.664 1.056 0.459 1.00 0.00 H new ATOM 0 HG3 GLN A 133 11.047 1.719 0.329 1.00 0.00 H new ATOM 0 HE21 GLN A 133 13.399 0.329 2.474 1.00 0.00 H new ATOM 0 HE22 GLN A 133 12.383 0.292 3.918 1.00 0.00 H new ATOM 93 N ASP A 134 7.476 0.412 -0.779 1.00 0.00 N ATOM 94 CA ASP A 134 6.510 1.348 -1.425 1.00 0.00 C ATOM 95 C ASP A 134 5.941 2.306 -0.339 1.00 0.00 C ATOM 96 O ASP A 134 4.860 2.093 0.217 1.00 0.00 O ATOM 97 CB ASP A 134 5.395 0.535 -2.143 1.00 0.00 C ATOM 98 CG ASP A 134 5.761 -0.176 -3.456 1.00 0.00 C ATOM 99 OD1 ASP A 134 5.106 -0.050 -4.489 1.00 0.00 O ATOM 100 OD2 ASP A 134 6.863 -0.981 -3.338 1.00 0.00 O ATOM 0 H ASP A 134 7.032 -0.303 -0.203 1.00 0.00 H new ATOM 0 HA ASP A 134 7.004 1.954 -2.185 1.00 0.00 H new ATOM 0 HB2 ASP A 134 5.027 -0.218 -1.446 1.00 0.00 H new ATOM 0 HB3 ASP A 134 4.566 1.212 -2.348 1.00 0.00 H new ATOM 106 N GLU A 135 6.697 3.370 -0.030 1.00 0.00 N ATOM 107 CA GLU A 135 6.359 4.304 1.085 1.00 0.00 C ATOM 108 C GLU A 135 5.500 5.524 0.628 1.00 0.00 C ATOM 109 O GLU A 135 4.552 5.871 1.338 1.00 0.00 O ATOM 110 CB GLU A 135 7.669 4.752 1.788 1.00 0.00 C ATOM 111 CG GLU A 135 8.442 3.608 2.490 1.00 0.00 C ATOM 112 CD GLU A 135 9.720 4.079 3.183 1.00 0.00 C ATOM 113 OE1 GLU A 135 10.823 4.091 2.638 1.00 0.00 O ATOM 114 OE2 GLU A 135 9.494 4.481 4.472 1.00 0.00 O ATOM 0 H GLU A 135 7.551 3.616 -0.531 1.00 0.00 H new ATOM 0 HA GLU A 135 5.731 3.766 1.795 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.323 5.216 1.050 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.428 5.517 2.526 1.00 0.00 H new ATOM 0 HG2 GLU A 135 7.790 3.137 3.226 1.00 0.00 H new ATOM 0 HG3 GLU A 135 8.696 2.845 1.754 1.00 0.00 H new ATOM 122 N GLN A 136 5.772 6.135 -0.548 1.00 0.00 N ATOM 123 CA GLN A 136 4.812 7.078 -1.207 1.00 0.00 C ATOM 124 C GLN A 136 3.750 6.400 -2.152 1.00 0.00 C ATOM 125 O GLN A 136 3.119 7.087 -2.962 1.00 0.00 O ATOM 126 CB GLN A 136 5.645 8.160 -1.957 1.00 0.00 C ATOM 127 CG GLN A 136 6.446 9.130 -1.053 1.00 0.00 C ATOM 128 CD GLN A 136 7.245 10.177 -1.842 1.00 0.00 C ATOM 129 OE1 GLN A 136 8.361 9.927 -2.292 1.00 0.00 O ATOM 130 NE2 GLN A 136 6.703 11.369 -2.027 1.00 0.00 N ATOM 0 H GLN A 136 6.641 5.999 -1.065 1.00 0.00 H new ATOM 0 HA GLN A 136 4.200 7.524 -0.423 1.00 0.00 H new ATOM 0 HB2 GLN A 136 6.342 7.657 -2.627 1.00 0.00 H new ATOM 0 HB3 GLN A 136 4.970 8.746 -2.580 1.00 0.00 H new ATOM 0 HG2 GLN A 136 5.757 9.641 -0.380 1.00 0.00 H new ATOM 0 HG3 GLN A 136 7.131 8.554 -0.431 1.00 0.00 H new ATOM 0 HE21 GLN A 136 5.777 11.572 -1.652 1.00 0.00 H new ATOM 0 HE22 GLN A 136 7.211 12.086 -2.545 1.00 0.00 H new ATOM 139 N PHE A 137 3.484 5.088 -1.998 1.00 0.00 N ATOM 140 CA PHE A 137 2.309 4.406 -2.593 1.00 0.00 C ATOM 141 C PHE A 137 1.888 3.305 -1.593 1.00 0.00 C ATOM 142 O PHE A 137 2.648 2.369 -1.329 1.00 0.00 O ATOM 143 CB PHE A 137 2.634 3.799 -3.991 1.00 0.00 C ATOM 144 CG PHE A 137 1.509 2.939 -4.621 1.00 0.00 C ATOM 145 CD1 PHE A 137 0.378 3.541 -5.184 1.00 0.00 C ATOM 146 CD2 PHE A 137 1.576 1.539 -4.554 1.00 0.00 C ATOM 147 CE1 PHE A 137 -0.640 2.758 -5.723 1.00 0.00 C ATOM 148 CE2 PHE A 137 0.555 0.760 -5.091 1.00 0.00 C ATOM 149 CZ PHE A 137 -0.545 1.370 -5.687 1.00 0.00 C ATOM 0 H PHE A 137 4.080 4.464 -1.454 1.00 0.00 H new ATOM 0 HA PHE A 137 1.501 5.118 -2.760 1.00 0.00 H new ATOM 0 HB2 PHE A 137 2.872 4.613 -4.675 1.00 0.00 H new ATOM 0 HB3 PHE A 137 3.530 3.185 -3.902 1.00 0.00 H new ATOM 0 HD1 PHE A 137 0.294 4.618 -5.201 1.00 0.00 H new ATOM 0 HD2 PHE A 137 2.424 1.064 -4.083 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -1.504 3.228 -6.169 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.616 -0.317 -5.045 1.00 0.00 H new ATOM 0 HZ PHE A 137 -1.326 0.765 -6.122 1.00 0.00 H new ATOM 159 N ILE A 138 0.629 3.342 -1.142 1.00 0.00 N ATOM 160 CA ILE A 138 -0.089 2.131 -0.721 1.00 0.00 C ATOM 161 C ILE A 138 -1.301 1.937 -1.721 1.00 0.00 C ATOM 162 O ILE A 138 -1.760 2.900 -2.353 1.00 0.00 O ATOM 163 CB ILE A 138 -0.479 2.193 0.790 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.557 3.264 1.123 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.767 2.353 1.711 1.00 0.00 C ATOM 166 CD1 ILE A 138 -2.898 2.686 1.592 1.00 0.00 C ATOM 0 H ILE A 138 0.084 4.200 -1.059 1.00 0.00 H new ATOM 0 HA ILE A 138 0.541 1.244 -0.780 1.00 0.00 H new ATOM 0 HB ILE A 138 -0.938 1.226 0.999 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -1.169 3.925 1.898 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -1.729 3.877 0.238 1.00 0.00 H new ATOM 0 HG21 ILE A 138 0.447 2.392 2.752 1.00 0.00 H new ATOM 0 HG22 ILE A 138 1.436 1.505 1.568 1.00 0.00 H new ATOM 0 HG23 ILE A 138 1.291 3.275 1.458 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -3.591 3.500 1.803 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -3.313 2.049 0.811 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -2.744 2.097 2.496 1.00 0.00 H new ATOM 178 N PRO A 139 -1.856 0.714 -1.907 1.00 0.00 N ATOM 179 CA PRO A 139 -2.923 0.433 -2.902 1.00 0.00 C ATOM 180 C PRO A 139 -4.345 0.949 -2.526 1.00 0.00 C ATOM 181 O PRO A 139 -4.618 1.357 -1.391 1.00 0.00 O ATOM 182 CB PRO A 139 -2.878 -1.113 -2.991 1.00 0.00 C ATOM 183 CG PRO A 139 -1.748 -1.602 -2.085 1.00 0.00 C ATOM 184 CD PRO A 139 -1.519 -0.458 -1.103 1.00 0.00 C ATOM 0 HA PRO A 139 -2.742 0.958 -3.840 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -3.830 -1.541 -2.678 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -2.708 -1.431 -4.019 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -2.025 -2.520 -1.566 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -0.846 -1.819 -2.658 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -2.156 -0.544 -0.223 1.00 0.00 H new ATOM 0 HD3 PRO A 139 -0.489 -0.426 -0.749 1.00 0.00 H new ATOM 192 N LYS A 140 -5.276 0.789 -3.486 1.00 0.00 N ATOM 193 CA LYS A 140 -6.737 0.794 -3.190 1.00 0.00 C ATOM 194 C LYS A 140 -7.157 -0.657 -2.780 1.00 0.00 C ATOM 195 O LYS A 140 -7.716 -1.439 -3.556 1.00 0.00 O ATOM 196 CB LYS A 140 -7.483 1.354 -4.428 1.00 0.00 C ATOM 197 CG LYS A 140 -8.990 1.606 -4.206 1.00 0.00 C ATOM 198 CD LYS A 140 -9.696 2.203 -5.442 1.00 0.00 C ATOM 199 CE LYS A 140 -11.214 2.413 -5.278 1.00 0.00 C ATOM 200 NZ LYS A 140 -11.550 3.508 -4.346 1.00 0.00 N ATOM 0 H LYS A 140 -5.052 0.655 -4.472 1.00 0.00 H new ATOM 0 HA LYS A 140 -6.999 1.442 -2.353 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -7.011 2.290 -4.729 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -7.362 0.656 -5.256 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -9.473 0.666 -3.938 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -9.118 2.282 -3.361 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -9.234 3.161 -5.680 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -9.524 1.546 -6.294 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -11.653 2.626 -6.253 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -11.666 1.488 -4.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -12.584 3.601 -4.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -11.158 3.296 -3.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -11.145 4.399 -4.697 1.00 0.00 H new ATOM 213 N GLY A 141 -6.796 -0.988 -1.537 1.00 0.00 N ATOM 214 CA GLY A 141 -6.769 -2.387 -1.049 1.00 0.00 C ATOM 215 C GLY A 141 -6.348 -2.587 0.419 1.00 0.00 C ATOM 216 O GLY A 141 -6.977 -3.362 1.144 1.00 0.00 O ATOM 0 H GLY A 141 -6.514 -0.303 -0.836 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -7.762 -2.815 -1.182 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -6.089 -2.957 -1.681 1.00 0.00 H new ATOM 220 N CYS A 142 -5.278 -1.898 0.834 1.00 0.00 N ATOM 221 CA CYS A 142 -4.778 -1.917 2.238 1.00 0.00 C ATOM 222 C CYS A 142 -5.700 -1.078 3.172 1.00 0.00 C ATOM 223 O CYS A 142 -6.619 -1.624 3.788 1.00 0.00 O ATOM 224 CB CYS A 142 -3.286 -1.499 2.225 1.00 0.00 C ATOM 225 SG CYS A 142 -2.541 -1.757 3.849 1.00 0.00 S ATOM 0 H CYS A 142 -4.725 -1.307 0.214 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.821 -2.919 2.666 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.747 -2.078 1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -3.199 -0.450 1.941 1.00 0.00 H new ATOM 230 N SER A 143 -5.459 0.235 3.225 1.00 0.00 N ATOM 231 CA SER A 143 -6.331 1.213 3.927 1.00 0.00 C ATOM 232 C SER A 143 -6.965 2.160 2.869 1.00 0.00 C ATOM 233 O SER A 143 -6.284 3.017 2.292 1.00 0.00 O ATOM 234 CB SER A 143 -5.530 1.970 5.015 1.00 0.00 C ATOM 235 OG SER A 143 -4.445 2.726 4.485 1.00 0.00 O ATOM 0 H SER A 143 -4.648 0.665 2.781 1.00 0.00 H new ATOM 0 HA SER A 143 -7.140 0.702 4.450 1.00 0.00 H new ATOM 0 HB2 SER A 143 -6.202 2.638 5.554 1.00 0.00 H new ATOM 0 HB3 SER A 143 -5.145 1.253 5.740 1.00 0.00 H new ATOM 0 HG SER A 143 -4.667 3.027 3.579 1.00 0.00 H new ATOM 241 N LYS A 144 -8.276 1.990 2.614 1.00 0.00 N ATOM 242 CA LYS A 144 -8.998 2.749 1.558 1.00 0.00 C ATOM 243 C LYS A 144 -9.534 4.076 2.147 1.00 0.00 C ATOM 244 O LYS A 144 -10.644 4.208 2.665 1.00 0.00 O ATOM 245 CB LYS A 144 -10.113 1.875 0.941 1.00 0.00 C ATOM 246 CG LYS A 144 -9.546 0.908 -0.119 1.00 0.00 C ATOM 247 CD LYS A 144 -10.514 -0.169 -0.610 1.00 0.00 C ATOM 248 CE LYS A 144 -11.664 0.271 -1.540 1.00 0.00 C ATOM 249 NZ LYS A 144 -12.807 0.861 -0.818 1.00 0.00 N ATOM 0 H LYS A 144 -8.865 1.332 3.124 1.00 0.00 H new ATOM 0 HA LYS A 144 -8.315 3.005 0.748 1.00 0.00 H new ATOM 0 HB2 LYS A 144 -10.609 1.306 1.727 1.00 0.00 H new ATOM 0 HB3 LYS A 144 -10.869 2.515 0.485 1.00 0.00 H new ATOM 0 HG2 LYS A 144 -9.213 1.492 -0.977 1.00 0.00 H new ATOM 0 HG3 LYS A 144 -8.664 0.419 0.295 1.00 0.00 H new ATOM 0 HD2 LYS A 144 -9.933 -0.930 -1.132 1.00 0.00 H new ATOM 0 HD3 LYS A 144 -10.954 -0.648 0.264 1.00 0.00 H new ATOM 0 HE2 LYS A 144 -11.283 0.997 -2.258 1.00 0.00 H new ATOM 0 HE3 LYS A 144 -12.010 -0.591 -2.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 144 -13.665 0.777 -1.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 144 -12.947 0.357 0.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 144 -12.616 1.865 -0.626 1.00 0.00 H new TER 262 LYS A 144 HETATM 263 O OH A 145 -8.618 5.092 2.034 1.00 0.00 O 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 33 225 CONECT 225 33 CONECT 243 263 CONECT 263 243 264 CONECT 264 263 END