USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 112 hydrogens (0 hets) HEADER IMMUNE SYSTEM/PROTEIN BINDING 20-APR-07 2PLP TITLE ULTRA HIGH RESOLUTION BACKBONE CONFORMATION OF PROTEIN GB1 TITLE 2 FROM RESIDUAL DIPOLAR COUPLINGS ALONE COMPND MOL_ID: 1; COMPND 2 MOLECULE: IMMUNOGLOBULIN G-BINDING PROTEIN G; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: FIRST IMMUNOGLOBIN BINDING DOMAIN (GB1); COMPND 5 SYNONYM: IGG-BINDING PROTEIN G; COMPND 6 ENGINEERED: YES; COMPND 7 OTHER_DETAILS: DEPOSITED ONLY MAIN CHAIN ATOMS SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS SP. 'GROUP G'; SOURCE 3 ORGANISM_TAXID: 1320; SOURCE 4 STRAIN: GROUP G; SOURCE 5 GENE: SPG; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID KEYWDS RESIDUAL DIPOLAR COUPLINGS; PERDEUTERATION; NMR; ULTRA-HIGH KEYWDS 2 RESOLUTION; PROTON-PROTON COUPLINGS; RDC; HYDROGEN BONDS, KEYWDS 3 IMMUNE SYSTEM/PROTEIN BINDING COMPLEX EXPDTA SOLUTION NMR AUTHOR G.BOUVIGNIES,S.MEIER,S.GRZESIEK,M.BLACKLEDGE REVDAT 2 24-FEB-09 2PLP 1 VERSN REVDAT 1 08-MAY-07 2PLP 0 JRNL AUTH G.BOUVIGNIES,S.MEIER,S.GRZESIEK,M.BLACKLEDGE JRNL TITL ULTRAHIGH-RESOLUTION BACKBONE STRUCTURE OF JRNL TITL 2 PERDEUTERATED PROTEIN GB1 USING RESIDUAL DIPOLAR JRNL TITL 3 COUPLINGS FROM TWO ALIGNMENT MEDIA JRNL REF ANGEW.CHEM.INT.ED.ENGL. V. 45 8166 2006 JRNL REFN ISSN 1433-7851 JRNL PMID 17120284 JRNL DOI 10.1002/ANIE.200603627 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DYNAMIC MECCANO 1 REMARK 3 AUTHORS : BOUVIGNIES ET AL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: ULTRAHIGH-RESOLUTION BACKBONE REMARK 3 STRUCTURE OF PERDEUTERATED PROTEIN GB1 USING RESIDUAL DIPOLAR REMARK 3 COUPLINGS FROM TWO ALIGNMENT MEDIA. ANGEW CHEM INT ED ENGL. REMARK 3 2006 DEC 11;45(48):8166-9. REMARK 4 REMARK 4 2PLP COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 25-APR-07. REMARK 100 THE RCSB ID CODE IS RCSB042514. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 300 REMARK 210 PH : 5.6 REMARK 210 IONIC STRENGTH : 50MM SALT REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : PERDEUTERATED (TRIPLE REMARK 210 LABELLED 15N, 13C, 2D) REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : HCN-HSQC, WATER FLIP-BACK 3D REMARK 210 15N-EDITED 1H-1H COSYHMQC REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DYNAMIC MECCANO 1 REMARK 210 METHOD USED : DYNAMIC MECCANO REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 1 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : ALL CALCULATED STRUCTURES REMARK 210 SUBMITTED 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 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(RES=RESIDUE NAME; REMARK 470 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 470 RES CSSEQI ATOMS REMARK 470 THR A 7 OG1 CG2 REMARK 470 TYR A 8 CG CD1 CD2 CE1 CE2 CZ OH REMARK 470 LYS A 9 CG CD CE NZ REMARK 470 LEU A 10 CG CD1 CD2 REMARK 470 ILE A 11 CG1 CG2 CD1 REMARK 470 LEU A 12 CG CD1 CD2 REMARK 470 ASN A 13 CG OD1 ND2 REMARK 470 LYS A 15 CG CD CE NZ REMARK 470 THR A 16 OG1 CG2 REMARK 470 LEU A 17 CG CD1 CD2 REMARK 470 LYS A 18 CG CD CE NZ REMARK 470 GLU A 20 CG CD OE1 OE2 REMARK 470 THR A 21 OG1 CG2 REMARK 470 THR A 22 OG1 CG2 REMARK 470 THR A 23 OG1 CG2 REMARK 470 GLU A 24 CG CD OE1 OE2 REMARK 470 VAL A 26 CG1 CG2 REMARK 470 ASP A 27 CG OD1 OD2 REMARK 470 THR A 30 OG1 CG2 REMARK 470 GLU A 32 CG CD OE1 OE2 REMARK 470 LYS A 33 CG CD CE NZ REMARK 470 VAL A 34 CG1 CG2 REMARK 470 PHE A 35 CG CD1 CD2 CE1 CE2 CZ REMARK 470 LYS A 36 CG CD CE NZ REMARK 470 GLN A 37 CG CD OE1 NE2 REMARK 470 TYR A 38 CG CD1 CD2 CE1 CE2 CZ OH REMARK 470 ASN A 40 CG OD1 ND2 REMARK 470 ASP A 41 CG OD1 OD2 REMARK 470 ASN A 42 CG OD1 ND2 REMARK 470 VAL A 44 CG1 CG2 REMARK 470 ASP A 45 CG OD1 OD2 REMARK 470 GLU A 47 CG CD OE1 OE2 REMARK 470 TRP A 48 CG CD1 CD2 NE1 CE2 CE3 CZ2 REMARK 470 TRP A 48 CZ3 CH2 REMARK 470 THR A 49 OG1 CG2 REMARK 470 TYR A 50 CG CD1 CD2 CE1 CE2 CZ OH REMARK 470 ASP A 51 CG OD1 OD2 REMARK 470 ASP A 52 CG OD1 OD2 REMARK 470 THR A 54 OG1 CG2 REMARK 470 LYS A 55 CG CD CE NZ REMARK 470 THR A 56 OG1 CG2 REMARK 470 PHE A 57 CG CD1 CD2 CE1 CE2 CZ REMARK 470 THR A 58 OG1 CG2 REMARK 470 VAL A 59 CG1 CG2 REMARK 470 THR A 60 OG1 CG2 DBREF 2PLP A 7 60 UNP P19909 SPG2_STRSG 303 356 SEQRES 1 A 54 THR TYR LYS LEU ILE LEU ASN GLY LYS THR LEU LYS GLY SEQRES 2 A 54 GLU THR THR THR GLU ALA VAL ASP ALA ALA THR ALA GLU SEQRES 3 A 54 LYS VAL PHE LYS GLN TYR ALA ASN ASP ASN GLY VAL ASP SEQRES 4 A 54 GLY GLU TRP THR TYR ASP ASP ALA THR LYS THR PHE THR SEQRES 5 A 54 VAL THR HELIX 1 1 ASP A 27 ASN A 42 1 16 SHEET 1 A 4 LYS A 18 THR A 23 0 SHEET 2 A 4 TYR A 8 ASN A 13 -1 N TYR A 8 O THR A 23 SHEET 3 A 4 THR A 56 THR A 60 1 O PHE A 57 N LYS A 9 SHEET 4 A 4 GLU A 47 ASP A 51 -1 N GLU A 47 O THR A 60 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 ATOM 1 N THR A 7 -7.925 -23.461 -4.232 1.00 0.00 N ATOM 2 CA THR A 7 -8.359 -22.204 -3.641 1.00 0.00 C ATOM 3 C THR A 7 -7.118 -21.464 -3.155 1.00 0.00 C ATOM 4 O THR A 7 -6.357 -21.962 -2.311 1.00 0.00 O ATOM 5 CB THR A 7 -9.305 -22.481 -2.452 1.00 0.00 C ATOM 0 HA THR A 7 -8.897 -21.604 -4.375 1.00 0.00 H new ATOM 8 N TYR A 8 -6.895 -20.259 -3.682 1.00 0.00 N ATOM 9 CA TYR A 8 -5.743 -19.462 -3.293 1.00 0.00 C ATOM 10 C TYR A 8 -6.456 -18.303 -2.605 1.00 0.00 C ATOM 11 O TYR A 8 -7.621 -17.996 -2.899 1.00 0.00 O ATOM 12 CB TYR A 8 -4.929 -18.990 -4.519 1.00 0.00 C ATOM 0 H TYR A 8 -7.498 -19.819 -4.377 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.006 -19.982 -2.680 1.00 0.00 H new ATOM 15 N LYS A 9 -5.764 -17.643 -1.676 1.00 0.00 N ATOM 16 CA LYS A 9 -6.343 -16.520 -0.954 1.00 0.00 C ATOM 17 C LYS A 9 -5.549 -15.232 -1.147 1.00 0.00 C ATOM 18 O LYS A 9 -4.327 -15.252 -1.356 1.00 0.00 O ATOM 19 CB LYS A 9 -6.373 -16.862 0.552 1.00 0.00 C ATOM 0 H LYS A 9 -4.806 -17.869 -1.410 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.346 -16.354 -1.347 1.00 0.00 H new ATOM 22 N LEU A 10 -6.236 -14.091 -1.079 1.00 0.00 N ATOM 23 CA LEU A 10 -5.584 -12.802 -1.248 1.00 0.00 C ATOM 24 C LEU A 10 -5.878 -11.971 -0.004 1.00 0.00 C ATOM 25 O LEU A 10 -7.039 -11.787 0.392 1.00 0.00 O ATOM 26 CB LEU A 10 -6.142 -12.090 -2.501 1.00 0.00 C ATOM 0 H LEU A 10 -7.240 -14.038 -0.908 1.00 0.00 H new ATOM 0 HA LEU A 10 -4.509 -12.930 -1.378 1.00 0.00 H new ATOM 29 N ILE A 11 -4.825 -11.455 0.632 1.00 0.00 N ATOM 30 CA ILE A 11 -4.984 -10.645 1.830 1.00 0.00 C ATOM 31 C ILE A 11 -4.742 -9.260 1.240 1.00 0.00 C ATOM 32 O ILE A 11 -3.705 -8.997 0.614 1.00 0.00 O ATOM 33 CB ILE A 11 -3.936 -11.002 2.908 1.00 0.00 C ATOM 0 H ILE A 11 -3.858 -11.586 0.335 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.936 -10.766 2.346 1.00 0.00 H new ATOM 36 N LEU A 12 -5.701 -8.353 1.433 1.00 0.00 N ATOM 37 CA LEU A 12 -5.579 -6.999 0.916 1.00 0.00 C ATOM 38 C LEU A 12 -5.369 -6.101 2.130 1.00 0.00 C ATOM 39 O LEU A 12 -6.272 -5.917 2.961 1.00 0.00 O ATOM 40 CB LEU A 12 -6.867 -6.593 0.165 1.00 0.00 C ATOM 0 H LEU A 12 -6.566 -8.535 1.942 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.753 -6.915 0.210 1.00 0.00 H new ATOM 43 N ASN A 13 -4.171 -5.528 2.250 1.00 0.00 N ATOM 44 CA ASN A 13 -3.857 -4.652 3.368 1.00 0.00 C ATOM 45 C ASN A 13 -3.703 -3.189 2.970 1.00 0.00 C ATOM 46 O ASN A 13 -2.596 -2.711 2.680 1.00 0.00 O ATOM 47 CB ASN A 13 -2.532 -5.128 4.005 1.00 0.00 C ATOM 0 H ASN A 13 -3.407 -5.657 1.586 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.694 -4.708 4.064 1.00 0.00 H new ATOM 50 N GLY A 14 -4.816 -2.454 2.950 1.00 0.00 N ATOM 51 CA GLY A 14 -4.790 -1.046 2.585 1.00 0.00 C ATOM 52 C GLY A 14 -5.144 -0.083 3.713 1.00 0.00 C ATOM 53 O GLY A 14 -5.441 -0.495 4.845 1.00 0.00 O ATOM 0 H GLY A 14 -5.742 -2.814 3.182 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.794 -0.800 2.216 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.484 -0.887 1.760 1.00 0.00 H new ATOM 57 N LYS A 15 -5.116 1.217 3.419 1.00 0.00 N ATOM 58 CA LYS A 15 -5.435 2.227 4.416 1.00 0.00 C ATOM 59 C LYS A 15 -6.903 2.587 4.616 1.00 0.00 C ATOM 60 O LYS A 15 -7.322 3.015 5.702 1.00 0.00 O ATOM 61 CB LYS A 15 -4.693 3.522 4.014 1.00 0.00 C ATOM 0 H LYS A 15 -4.876 1.590 2.500 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.128 1.785 5.364 1.00 0.00 H new ATOM 64 N THR A 16 -7.708 2.418 3.566 1.00 0.00 N ATOM 65 CA THR A 16 -9.127 2.728 3.640 1.00 0.00 C ATOM 66 C THR A 16 -9.907 1.433 3.440 1.00 0.00 C ATOM 67 O THR A 16 -11.089 1.328 3.801 1.00 0.00 O ATOM 68 CB THR A 16 -9.500 3.739 2.534 1.00 0.00 C ATOM 0 H THR A 16 -7.398 2.069 2.659 1.00 0.00 H new ATOM 0 HA THR A 16 -9.367 3.167 4.608 1.00 0.00 H new ATOM 71 N LEU A 17 -9.253 0.425 2.861 1.00 0.00 N ATOM 72 CA LEU A 17 -9.896 -0.857 2.619 1.00 0.00 C ATOM 73 C LEU A 17 -9.114 -2.094 3.049 1.00 0.00 C ATOM 74 O LEU A 17 -7.986 -2.336 2.593 1.00 0.00 O ATOM 75 CB LEU A 17 -10.162 -0.972 1.101 1.00 0.00 C ATOM 0 H LEU A 17 -8.282 0.476 2.554 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.796 -0.852 3.233 1.00 0.00 H new ATOM 78 N LYS A 18 -9.704 -2.895 3.936 1.00 0.00 N ATOM 79 CA LYS A 18 -9.053 -4.103 4.418 1.00 0.00 C ATOM 80 C LYS A 18 -9.996 -5.296 4.302 1.00 0.00 C ATOM 81 O LYS A 18 -11.222 -5.166 4.434 1.00 0.00 O ATOM 82 CB LYS A 18 -8.655 -3.911 5.899 1.00 0.00 C ATOM 0 H LYS A 18 -10.629 -2.726 4.332 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.166 -4.292 3.814 1.00 0.00 H new ATOM 85 N GLY A 19 -9.434 -6.480 4.053 1.00 0.00 N ATOM 86 CA GLY A 19 -10.234 -7.687 3.922 1.00 0.00 C ATOM 87 C GLY A 19 -9.523 -8.870 3.274 1.00 0.00 C ATOM 88 O GLY A 19 -8.306 -8.841 3.036 1.00 0.00 O ATOM 0 H GLY A 19 -8.431 -6.623 3.939 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -10.575 -7.987 4.913 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.123 -7.453 3.336 1.00 0.00 H new ATOM 92 N GLU A 20 -10.276 -9.931 2.980 1.00 0.00 N ATOM 93 CA GLU A 20 -9.705 -11.118 2.360 1.00 0.00 C ATOM 94 C GLU A 20 -10.674 -11.716 1.346 1.00 0.00 C ATOM 95 O GLU A 20 -11.894 -11.502 1.413 1.00 0.00 O ATOM 96 CB GLU A 20 -9.406 -12.166 3.454 1.00 0.00 C ATOM 0 H GLU A 20 -11.278 -9.989 3.162 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.787 -10.837 1.844 1.00 0.00 H new ATOM 99 N THR A 21 -10.142 -12.477 0.388 1.00 0.00 N ATOM 100 CA THR A 21 -10.968 -13.100 -0.634 1.00 0.00 C ATOM 101 C THR A 21 -10.241 -14.357 -1.095 1.00 0.00 C ATOM 102 O THR A 21 -9.059 -14.571 -0.785 1.00 0.00 O ATOM 103 CB THR A 21 -11.159 -12.132 -1.823 1.00 0.00 C ATOM 0 H THR A 21 -9.145 -12.673 0.303 1.00 0.00 H new ATOM 0 HA THR A 21 -11.954 -13.346 -0.239 1.00 0.00 H new ATOM 106 N THR A 22 -10.939 -15.210 -1.845 1.00 0.00 N ATOM 107 CA THR A 22 -10.348 -16.443 -2.342 1.00 0.00 C ATOM 108 C THR A 22 -10.809 -16.798 -3.752 1.00 0.00 C ATOM 109 O THR A 22 -11.798 -16.253 -4.265 1.00 0.00 O ATOM 110 CB THR A 22 -10.741 -17.596 -1.392 1.00 0.00 C ATOM 0 H THR A 22 -11.911 -15.067 -2.119 1.00 0.00 H new ATOM 0 HA THR A 22 -9.269 -16.295 -2.378 1.00 0.00 H new ATOM 113 N THR A 23 -10.095 -17.719 -4.400 1.00 0.00 N ATOM 114 CA THR A 23 -10.442 -18.137 -5.750 1.00 0.00 C ATOM 115 C THR A 23 -9.938 -19.547 -6.036 1.00 0.00 C ATOM 116 O THR A 23 -8.995 -20.039 -5.398 1.00 0.00 O ATOM 117 CB THR A 23 -9.802 -17.158 -6.760 1.00 0.00 C ATOM 0 H THR A 23 -9.276 -18.186 -4.010 1.00 0.00 H new ATOM 0 HA THR A 23 -11.528 -18.132 -5.846 1.00 0.00 H new ATOM 120 N GLU A 24 -10.561 -20.219 -7.005 1.00 0.00 N ATOM 121 CA GLU A 24 -10.167 -21.572 -7.365 1.00 0.00 C ATOM 122 C GLU A 24 -9.526 -21.383 -8.736 1.00 0.00 C ATOM 123 O GLU A 24 -10.162 -20.903 -9.686 1.00 0.00 O ATOM 124 CB GLU A 24 -11.394 -22.506 -7.449 1.00 0.00 C ATOM 0 H GLU A 24 -11.338 -19.845 -7.550 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.501 -22.036 -6.637 1.00 0.00 H new ATOM 127 N ALA A 25 -8.253 -21.761 -8.858 1.00 0.00 N ATOM 128 CA ALA A 25 -7.539 -21.628 -10.118 1.00 0.00 C ATOM 129 C ALA A 25 -6.585 -22.799 -10.328 1.00 0.00 C ATOM 130 O ALA A 25 -6.084 -23.404 -9.369 1.00 0.00 O ATOM 131 CB ALA A 25 -6.730 -20.312 -10.105 1.00 0.00 C ATOM 0 H ALA A 25 -7.701 -22.160 -8.099 1.00 0.00 H new ATOM 0 HA ALA A 25 -8.265 -21.620 -10.931 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -6.192 -20.206 -11.047 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.409 -19.469 -9.978 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.017 -20.331 -9.281 1.00 0.00 H new ATOM 134 N VAL A 26 -6.319 -23.134 -11.592 1.00 0.00 N ATOM 135 CA VAL A 26 -5.423 -24.234 -11.913 1.00 0.00 C ATOM 136 C VAL A 26 -3.937 -24.058 -11.622 1.00 0.00 C ATOM 137 O VAL A 26 -3.195 -25.034 -11.434 1.00 0.00 O ATOM 138 CB VAL A 26 -5.565 -24.514 -13.426 1.00 0.00 C ATOM 0 H VAL A 26 -6.712 -22.658 -12.404 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.735 -25.041 -11.250 1.00 0.00 H new ATOM 141 N ASP A 27 -3.480 -22.805 -11.582 1.00 0.00 N ATOM 142 CA ASP A 27 -2.080 -22.516 -11.314 1.00 0.00 C ATOM 143 C ASP A 27 -2.006 -21.145 -10.652 1.00 0.00 C ATOM 144 O ASP A 27 -2.916 -20.313 -10.785 1.00 0.00 O ATOM 145 CB ASP A 27 -1.283 -22.505 -12.637 1.00 0.00 C ATOM 0 H ASP A 27 -4.061 -21.980 -11.732 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.652 -23.277 -10.662 1.00 0.00 H new ATOM 148 N ALA A 28 -0.916 -20.890 -9.926 1.00 0.00 N ATOM 149 CA ALA A 28 -0.737 -19.615 -9.249 1.00 0.00 C ATOM 150 C ALA A 28 -0.766 -18.408 -10.179 1.00 0.00 C ATOM 151 O ALA A 28 -1.272 -17.332 -9.826 1.00 0.00 O ATOM 152 CB ALA A 28 0.628 -19.638 -8.525 1.00 0.00 C ATOM 0 H ALA A 28 -0.149 -21.550 -9.795 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.576 -19.503 -8.562 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.783 -18.690 -8.010 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.641 -20.451 -7.800 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.424 -19.789 -9.254 1.00 0.00 H new ATOM 155 N ALA A 29 -0.221 -18.570 -11.385 1.00 0.00 N ATOM 156 CA ALA A 29 -0.191 -17.487 -12.357 1.00 0.00 C ATOM 157 C ALA A 29 -1.607 -17.052 -12.720 1.00 0.00 C ATOM 158 O ALA A 29 -1.919 -15.853 -12.782 1.00 0.00 O ATOM 159 CB ALA A 29 0.534 -17.970 -13.632 1.00 0.00 C ATOM 0 H ALA A 29 0.203 -19.440 -11.708 1.00 0.00 H new ATOM 0 HA ALA A 29 0.336 -16.638 -11.922 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.560 -17.163 -14.364 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.553 -18.265 -13.381 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.002 -18.824 -14.052 1.00 0.00 H new ATOM 162 N THR A 30 -2.486 -18.024 -12.966 1.00 0.00 N ATOM 163 CA THR A 30 -3.865 -17.728 -13.323 1.00 0.00 C ATOM 164 C THR A 30 -4.537 -16.957 -12.192 1.00 0.00 C ATOM 165 O THR A 30 -5.226 -15.950 -12.416 1.00 0.00 O ATOM 166 CB THR A 30 -4.627 -19.050 -13.566 1.00 0.00 C ATOM 0 H THR A 30 -2.264 -19.019 -12.924 1.00 0.00 H new ATOM 0 HA THR A 30 -3.880 -17.123 -14.230 1.00 0.00 H new ATOM 169 N ALA A 31 -4.346 -17.421 -10.956 1.00 0.00 N ATOM 170 CA ALA A 31 -4.938 -16.767 -9.800 1.00 0.00 C ATOM 171 C ALA A 31 -4.494 -15.311 -9.705 1.00 0.00 C ATOM 172 O ALA A 31 -5.310 -14.399 -9.504 1.00 0.00 O ATOM 173 CB ALA A 31 -4.500 -17.512 -8.519 1.00 0.00 C ATOM 0 H ALA A 31 -3.787 -18.245 -10.735 1.00 0.00 H new ATOM 0 HA ALA A 31 -6.023 -16.792 -9.906 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.940 -17.027 -7.648 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.837 -18.547 -8.567 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -3.413 -17.488 -8.437 1.00 0.00 H new ATOM 176 N GLU A 32 -3.190 -15.074 -9.849 1.00 0.00 N ATOM 177 CA GLU A 32 -2.651 -13.724 -9.777 1.00 0.00 C ATOM 178 C GLU A 32 -3.370 -12.764 -10.719 1.00 0.00 C ATOM 179 O GLU A 32 -3.650 -11.607 -10.371 1.00 0.00 O ATOM 180 CB GLU A 32 -1.155 -13.766 -10.158 1.00 0.00 C ATOM 0 H GLU A 32 -2.493 -15.800 -10.016 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.792 -13.362 -8.759 1.00 0.00 H new ATOM 183 N LYS A 33 -3.680 -13.233 -11.928 1.00 0.00 N ATOM 184 CA LYS A 33 -4.365 -12.406 -12.909 1.00 0.00 C ATOM 185 C LYS A 33 -5.760 -12.053 -12.406 1.00 0.00 C ATOM 186 O LYS A 33 -6.235 -10.917 -12.560 1.00 0.00 O ATOM 187 CB LYS A 33 -4.483 -13.183 -14.240 1.00 0.00 C ATOM 0 H LYS A 33 -3.467 -14.178 -12.246 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.797 -11.489 -13.066 1.00 0.00 H new ATOM 190 N VAL A 34 -6.439 -13.025 -11.794 1.00 0.00 N ATOM 191 CA VAL A 34 -7.778 -12.803 -11.272 1.00 0.00 C ATOM 192 C VAL A 34 -7.689 -11.773 -10.151 1.00 0.00 C ATOM 193 O VAL A 34 -8.445 -10.791 -10.113 1.00 0.00 O ATOM 194 CB VAL A 34 -8.351 -14.128 -10.721 1.00 0.00 C ATOM 0 H VAL A 34 -6.080 -13.969 -11.651 1.00 0.00 H new ATOM 0 HA VAL A 34 -8.435 -12.442 -12.063 1.00 0.00 H new ATOM 197 N PHE A 35 -6.759 -11.985 -9.219 1.00 0.00 N ATOM 198 CA PHE A 35 -6.582 -11.069 -8.102 1.00 0.00 C ATOM 199 C PHE A 35 -6.211 -9.652 -8.524 1.00 0.00 C ATOM 200 O PHE A 35 -6.720 -8.661 -7.979 1.00 0.00 O ATOM 201 CB PHE A 35 -5.458 -11.618 -7.195 1.00 0.00 C ATOM 0 H PHE A 35 -6.121 -12.781 -9.219 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.540 -11.007 -7.586 1.00 0.00 H new ATOM 204 N LYS A 36 -5.315 -9.536 -9.505 1.00 0.00 N ATOM 205 CA LYS A 36 -4.884 -8.234 -9.990 1.00 0.00 C ATOM 206 C LYS A 36 -6.084 -7.469 -10.538 1.00 0.00 C ATOM 207 O LYS A 36 -6.277 -6.278 -10.252 1.00 0.00 O ATOM 208 CB LYS A 36 -3.839 -8.423 -11.112 1.00 0.00 C ATOM 0 H LYS A 36 -4.877 -10.328 -9.975 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.440 -7.671 -9.169 1.00 0.00 H new ATOM 211 N GLN A 37 -6.911 -8.147 -11.335 1.00 0.00 N ATOM 212 CA GLN A 37 -8.088 -7.521 -11.916 1.00 0.00 C ATOM 213 C GLN A 37 -8.965 -6.996 -10.785 1.00 0.00 C ATOM 214 O GLN A 37 -9.435 -5.848 -10.810 1.00 0.00 O ATOM 215 CB GLN A 37 -8.875 -8.559 -12.747 1.00 0.00 C ATOM 0 H GLN A 37 -6.784 -9.127 -11.589 1.00 0.00 H new ATOM 0 HA GLN A 37 -7.790 -6.701 -12.569 1.00 0.00 H new ATOM 218 N TYR A 38 -9.198 -7.833 -9.773 1.00 0.00 N ATOM 219 CA TYR A 38 -10.021 -7.441 -8.638 1.00 0.00 C ATOM 220 C TYR A 38 -9.420 -6.216 -7.958 1.00 0.00 C ATOM 221 O TYR A 38 -10.095 -5.196 -7.752 1.00 0.00 O ATOM 222 CB TYR A 38 -10.086 -8.607 -7.627 1.00 0.00 C ATOM 0 H TYR A 38 -8.828 -8.782 -9.720 1.00 0.00 H new ATOM 0 HA TYR A 38 -11.024 -7.200 -8.989 1.00 0.00 H new ATOM 225 N ALA A 39 -8.139 -6.299 -7.600 1.00 0.00 N ATOM 226 CA ALA A 39 -7.460 -5.192 -6.944 1.00 0.00 C ATOM 227 C ALA A 39 -7.618 -3.896 -7.731 1.00 0.00 C ATOM 228 O ALA A 39 -7.957 -2.840 -7.177 1.00 0.00 O ATOM 229 CB ALA A 39 -5.957 -5.526 -6.822 1.00 0.00 C ATOM 0 H ALA A 39 -7.555 -7.121 -7.755 1.00 0.00 H new ATOM 0 HA ALA A 39 -7.906 -5.051 -5.960 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -5.440 -4.702 -6.331 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -5.833 -6.434 -6.233 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -5.536 -5.678 -7.816 1.00 0.00 H new ATOM 232 N ASN A 40 -7.373 -3.959 -9.041 1.00 0.00 N ATOM 233 CA ASN A 40 -7.491 -2.785 -9.892 1.00 0.00 C ATOM 234 C ASN A 40 -8.906 -2.222 -9.805 1.00 0.00 C ATOM 235 O ASN A 40 -9.110 -1.006 -9.674 1.00 0.00 O ATOM 236 CB ASN A 40 -7.187 -3.180 -11.354 1.00 0.00 C ATOM 0 H ASN A 40 -7.093 -4.809 -9.530 1.00 0.00 H new ATOM 0 HA ASN A 40 -6.781 -2.027 -9.559 1.00 0.00 H new ATOM 239 N ASP A 41 -9.905 -3.103 -9.875 1.00 0.00 N ATOM 240 CA ASP A 41 -11.295 -2.681 -9.803 1.00 0.00 C ATOM 241 C ASP A 41 -11.734 -2.013 -8.504 1.00 0.00 C ATOM 242 O ASP A 41 -12.600 -1.125 -8.494 1.00 0.00 O ATOM 243 CB ASP A 41 -12.177 -3.932 -10.010 1.00 0.00 C ATOM 0 H ASP A 41 -9.773 -4.109 -9.981 1.00 0.00 H new ATOM 0 HA ASP A 41 -11.407 -1.918 -10.573 1.00 0.00 H new ATOM 246 N ASN A 42 -11.141 -2.434 -7.386 1.00 0.00 N ATOM 247 CA ASN A 42 -11.480 -1.870 -6.089 1.00 0.00 C ATOM 248 C ASN A 42 -10.528 -0.773 -5.624 1.00 0.00 C ATOM 249 O ASN A 42 -10.479 -0.420 -4.437 1.00 0.00 O ATOM 250 CB ASN A 42 -11.459 -3.007 -5.043 1.00 0.00 C ATOM 0 H ASN A 42 -10.427 -3.161 -7.357 1.00 0.00 H new ATOM 0 HA ASN A 42 -12.464 -1.413 -6.191 1.00 0.00 H new ATOM 253 N GLY A 43 -9.756 -0.217 -6.559 1.00 0.00 N ATOM 254 CA GLY A 43 -8.810 0.839 -6.232 1.00 0.00 C ATOM 255 C GLY A 43 -7.698 0.544 -5.231 1.00 0.00 C ATOM 256 O GLY A 43 -7.225 1.436 -4.511 1.00 0.00 O ATOM 0 H GLY A 43 -9.770 -0.482 -7.544 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -8.341 1.161 -7.161 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.380 1.687 -5.852 1.00 0.00 H new ATOM 260 N VAL A 44 -7.266 -0.716 -5.172 1.00 0.00 N ATOM 261 CA VAL A 44 -6.209 -1.113 -4.255 1.00 0.00 C ATOM 262 C VAL A 44 -4.941 -1.391 -5.056 1.00 0.00 C ATOM 263 O VAL A 44 -4.896 -2.298 -5.900 1.00 0.00 O ATOM 264 CB VAL A 44 -6.633 -2.391 -3.496 1.00 0.00 C ATOM 0 H VAL A 44 -7.633 -1.473 -5.748 1.00 0.00 H new ATOM 0 HA VAL A 44 -6.025 -0.315 -3.535 1.00 0.00 H new ATOM 267 N ASP A 45 -3.891 -0.610 -4.800 1.00 0.00 N ATOM 268 CA ASP A 45 -2.629 -0.782 -5.503 1.00 0.00 C ATOM 269 C ASP A 45 -1.567 -0.865 -4.412 1.00 0.00 C ATOM 270 O ASP A 45 -1.593 -0.111 -3.427 1.00 0.00 O ATOM 271 CB ASP A 45 -2.358 0.423 -6.431 1.00 0.00 C ATOM 0 H ASP A 45 -3.894 0.144 -4.113 1.00 0.00 H new ATOM 0 HA ASP A 45 -2.634 -1.671 -6.133 1.00 0.00 H new ATOM 274 N GLY A 46 -0.616 -1.785 -4.572 1.00 0.00 N ATOM 275 CA GLY A 46 0.448 -1.955 -3.595 1.00 0.00 C ATOM 276 C GLY A 46 1.465 -3.045 -3.916 1.00 0.00 C ATOM 277 O GLY A 46 1.758 -3.331 -5.087 1.00 0.00 O ATOM 0 H GLY A 46 -0.564 -2.420 -5.368 1.00 0.00 H new ATOM 0 HA2 GLY A 46 0.977 -1.008 -3.491 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -0.003 -2.176 -2.627 1.00 0.00 H new ATOM 281 N GLU A 47 2.018 -3.672 -2.877 1.00 0.00 N ATOM 282 CA GLU A 47 3.000 -4.729 -3.063 1.00 0.00 C ATOM 283 C GLU A 47 2.425 -6.132 -2.908 1.00 0.00 C ATOM 284 O GLU A 47 1.693 -6.429 -1.952 1.00 0.00 O ATOM 285 CB GLU A 47 4.121 -4.543 -2.015 1.00 0.00 C ATOM 0 H GLU A 47 1.800 -3.464 -1.903 1.00 0.00 H new ATOM 0 HA GLU A 47 3.369 -4.646 -4.085 1.00 0.00 H new ATOM 288 N TRP A 48 2.749 -7.018 -3.851 1.00 0.00 N ATOM 289 CA TRP A 48 2.259 -8.386 -3.808 1.00 0.00 C ATOM 290 C TRP A 48 3.278 -9.412 -3.325 1.00 0.00 C ATOM 291 O TRP A 48 4.450 -9.399 -3.731 1.00 0.00 O ATOM 292 CB TRP A 48 1.814 -8.784 -5.233 1.00 0.00 C ATOM 0 H TRP A 48 3.348 -6.808 -4.650 1.00 0.00 H new ATOM 0 HA TRP A 48 1.443 -8.398 -3.086 1.00 0.00 H new ATOM 295 N THR A 49 2.845 -10.318 -2.448 1.00 0.00 N ATOM 296 CA THR A 49 3.729 -11.345 -1.918 1.00 0.00 C ATOM 297 C THR A 49 2.965 -12.662 -1.996 1.00 0.00 C ATOM 298 O THR A 49 1.731 -12.702 -1.883 1.00 0.00 O ATOM 299 CB THR A 49 4.095 -11.028 -0.451 1.00 0.00 C ATOM 0 H THR A 49 1.890 -10.358 -2.093 1.00 0.00 H new ATOM 0 HA THR A 49 4.657 -11.395 -2.487 1.00 0.00 H new ATOM 302 N TYR A 50 3.692 -13.764 -2.192 1.00 0.00 N ATOM 303 CA TYR A 50 3.072 -15.076 -2.283 1.00 0.00 C ATOM 304 C TYR A 50 3.771 -16.083 -1.375 1.00 0.00 C ATOM 305 O TYR A 50 5.008 -16.158 -1.326 1.00 0.00 O ATOM 306 CB TYR A 50 3.155 -15.572 -3.743 1.00 0.00 C ATOM 0 H TYR A 50 4.707 -13.768 -2.290 1.00 0.00 H new ATOM 0 HA TYR A 50 2.033 -14.989 -1.965 1.00 0.00 H new ATOM 309 N ASP A 51 2.985 -16.873 -0.642 1.00 0.00 N ATOM 310 CA ASP A 51 3.541 -17.870 0.259 1.00 0.00 C ATOM 311 C ASP A 51 2.971 -19.189 -0.251 1.00 0.00 C ATOM 312 O ASP A 51 1.758 -19.438 -0.183 1.00 0.00 O ATOM 313 CB ASP A 51 3.094 -17.605 1.714 1.00 0.00 C ATOM 0 H ASP A 51 1.966 -16.838 -0.658 1.00 0.00 H new ATOM 0 HA ASP A 51 4.631 -17.862 0.272 1.00 0.00 H new ATOM 316 N ASP A 52 3.842 -20.056 -0.770 1.00 0.00 N ATOM 317 CA ASP A 52 3.412 -21.346 -1.287 1.00 0.00 C ATOM 318 C ASP A 52 2.880 -22.399 -0.322 1.00 0.00 C ATOM 319 O ASP A 52 2.052 -23.248 -0.684 1.00 0.00 O ATOM 320 CB ASP A 52 4.628 -21.969 -2.007 1.00 0.00 C ATOM 0 H ASP A 52 4.845 -19.885 -0.841 1.00 0.00 H new ATOM 0 HA ASP A 52 2.547 -21.101 -1.903 1.00 0.00 H new ATOM 323 N ALA A 53 3.349 -22.357 0.926 1.00 0.00 N ATOM 324 CA ALA A 53 2.912 -23.312 1.933 1.00 0.00 C ATOM 325 C ALA A 53 1.450 -23.089 2.302 1.00 0.00 C ATOM 326 O ALA A 53 0.701 -24.039 2.580 1.00 0.00 O ATOM 327 CB ALA A 53 3.783 -23.145 3.198 1.00 0.00 C ATOM 0 H ALA A 53 4.029 -21.673 1.258 1.00 0.00 H new ATOM 0 HA ALA A 53 3.017 -24.318 1.526 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.462 -23.857 3.958 1.00 0.00 H new ATOM 0 HB2 ALA A 53 4.828 -23.329 2.947 1.00 0.00 H new ATOM 0 HB3 ALA A 53 3.675 -22.131 3.583 1.00 0.00 H new ATOM 330 N THR A 54 1.021 -21.827 2.311 1.00 0.00 N ATOM 331 CA THR A 54 -0.354 -21.494 2.648 1.00 0.00 C ATOM 332 C THR A 54 -1.140 -20.967 1.452 1.00 0.00 C ATOM 333 O THR A 54 -2.313 -20.581 1.569 1.00 0.00 O ATOM 334 CB THR A 54 -0.346 -20.412 3.750 1.00 0.00 C ATOM 0 H THR A 54 1.608 -21.023 2.089 1.00 0.00 H new ATOM 0 HA THR A 54 -0.841 -22.409 2.986 1.00 0.00 H new ATOM 337 N LYS A 55 -0.503 -20.944 0.281 1.00 0.00 N ATOM 338 CA LYS A 55 -1.153 -20.462 -0.927 1.00 0.00 C ATOM 339 C LYS A 55 -1.830 -19.117 -0.689 1.00 0.00 C ATOM 340 O LYS A 55 -3.007 -18.917 -1.026 1.00 0.00 O ATOM 341 CB LYS A 55 -2.216 -21.490 -1.372 1.00 0.00 C ATOM 0 H LYS A 55 0.460 -21.254 0.148 1.00 0.00 H new ATOM 0 HA LYS A 55 -0.395 -20.335 -1.700 1.00 0.00 H new ATOM 344 N THR A 56 -1.094 -18.172 -0.102 1.00 0.00 N ATOM 345 CA THR A 56 -1.635 -16.851 0.175 1.00 0.00 C ATOM 346 C THR A 56 -0.870 -15.717 -0.497 1.00 0.00 C ATOM 347 O THR A 56 0.368 -15.656 -0.451 1.00 0.00 O ATOM 348 CB THR A 56 -1.601 -16.622 1.703 1.00 0.00 C ATOM 0 H THR A 56 -0.125 -18.301 0.188 1.00 0.00 H new ATOM 0 HA THR A 56 -2.647 -16.833 -0.229 1.00 0.00 H new ATOM 351 N PHE A 57 -1.599 -14.799 -1.133 1.00 0.00 N ATOM 352 CA PHE A 57 -0.976 -13.672 -1.811 1.00 0.00 C ATOM 353 C PHE A 57 -1.362 -12.497 -0.919 1.00 0.00 C ATOM 354 O PHE A 57 -2.489 -12.416 -0.407 1.00 0.00 O ATOM 355 CB PHE A 57 -1.541 -13.498 -3.238 1.00 0.00 C ATOM 0 H PHE A 57 -2.617 -14.817 -1.190 1.00 0.00 H new ATOM 0 HA PHE A 57 0.100 -13.784 -1.942 1.00 0.00 H new ATOM 358 N THR A 58 -0.428 -11.566 -0.720 1.00 0.00 N ATOM 359 CA THR A 58 -0.684 -10.400 0.112 1.00 0.00 C ATOM 360 C THR A 58 -0.301 -9.133 -0.645 1.00 0.00 C ATOM 361 O THR A 58 0.753 -9.061 -1.295 1.00 0.00 O ATOM 362 CB THR A 58 0.156 -10.499 1.405 1.00 0.00 C ATOM 0 H THR A 58 0.508 -11.600 -1.124 1.00 0.00 H new ATOM 0 HA THR A 58 -1.744 -10.362 0.365 1.00 0.00 H new ATOM 365 N VAL A 59 -1.156 -8.112 -0.571 1.00 0.00 N ATOM 366 CA VAL A 59 -0.895 -6.853 -1.252 1.00 0.00 C ATOM 367 C VAL A 59 -0.962 -5.710 -0.245 1.00 0.00 C ATOM 368 O VAL A 59 -1.932 -5.575 0.516 1.00 0.00 O ATOM 369 CB VAL A 59 -1.957 -6.634 -2.353 1.00 0.00 C ATOM 0 H VAL A 59 -2.031 -8.136 -0.047 1.00 0.00 H new ATOM 0 HA VAL A 59 0.096 -6.881 -1.705 1.00 0.00 H new ATOM 372 N THR A 60 0.072 -4.868 -0.228 1.00 0.00 N ATOM 373 CA THR A 60 0.118 -3.741 0.691 1.00 0.00 C ATOM 374 C THR A 60 0.479 -2.383 0.098 1.00 0.00 C ATOM 375 O THR A 60 1.408 -2.259 -0.714 1.00 0.00 O ATOM 376 CB THR A 60 1.163 -4.068 1.780 1.00 0.00 C ATOM 0 H THR A 60 0.884 -4.948 -0.840 1.00 0.00 H new ATOM 0 HA THR A 60 -0.903 -3.630 1.056 1.00 0.00 H new TER 379 THR A 60 END