USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 43 hydrogens (0 hets) HEADER MEMBRANE PROTEIN 22-MAY-06 2H3O TITLE STRUCTURE OF MERFT, A MEMBRANE PROTEIN WITH TWO TRANS- TITLE 2 MEMBRANE HELICES COMPND MOL_ID: 1; COMPND 2 MOLECULE: MERF; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: HELIX-LOOP-HELIX, RESIDUES 12-72; COMPND 5 ENGINEERED: YES; COMPND 6 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: MORGANELLA MORGANII; SOURCE 3 ORGANISM_TAXID: 582; SOURCE 4 GENE: MERF; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: C43(DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET31B-MERFT KEYWDS MEMBRANE PROTEIN, ALPHA-HELIX, BICELLE EXPDTA SOLID-STATE NMR AUTHOR S.J.OPELLA,A.A.DE ANGELIS,S.C.HOWELL,A.A.NEVZOROV REVDAT 2 24-FEB-09 2H3O 1 VERSN REVDAT 1 03-OCT-06 2H3O 0 JRNL AUTH A.A.DE ANGELIS,S.C.HOWELL,A.A.NEVZOROV,S.J.OPELLA JRNL TITL STRUCTURE DETERMINATION OF A MEMBRANE PROTEIN WITH JRNL TITL 2 TWO TRANS-MEMBRANE HELICES IN ALIGNED PHOSPHOLIPID JRNL TITL 3 BICELLES BY SOLID-STATE NMR SPECTROSCOPY. JRNL REF J.AM.CHEM.SOC. V. 128 12256 2006 JRNL REFN ISSN 0002-7863 JRNL PMID 16967977 JRNL DOI 10.1021/JA063640W REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : STRUCTURAL FITTING 2.0 REMARK 3 AUTHORS : NEVZOROV, A.A AND OPELLA, S.J. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THIS STRUCTURE WAS CALCULATED BY REMARK 3 USING A STRUCTURAL FITTING ALGORITHM THAT FINDS TORSION ANGLES REMARK 3 BETWEEN CONSECUTIVE RESIDUES BASED ON THEIR 15N CHEMICAL REMARK 3 SHIFT, 1H-15N DIPOLAR COUPLING FREQUENCIES AND RAMACHANDRAN REMARK 3 MAPS. ONE HYDROPHOBIC MATCHING AND ONE LOOSE HELIX-HELIX REMARK 3 DISTANCE RESTRAINTS WERE USED REMARK 4 REMARK 4 2H3O COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-JUN-06. REMARK 100 THE RCSB ID CODE IS RCSB037889. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 313 REMARK 210 PH : 5 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 6 MM MERFT ALIGNED IN LARGE REMARK 210 14-O-PC/6-O-PC PHOSPHOLIPID REMARK 210 BICELLES, 28% (W/V) IN H2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : PISEMA, SAMMY REMARK 210 SPECTROMETER FIELD STRENGTH : 700 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NMRPIPE 2.3, SPARKY 3.11 REMARK 210 METHOD USED : DIRECT STRUCTURAL FITTING OF REMARK 210 2D SOLID-STATE NMR DATA REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 20 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST REMARK 210 RESTRAINT VIOLATIONS REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: 15N CHEMICAL SHIFTS AND 1H-15N DIPOLAR COUPLINGS WERE REMARK 210 MEASURED BY SOLID-STATE NMR REMARK 217 REMARK 217 SOLID STATE NMR STUDY REMARK 217 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLID REMARK 217 STATE NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 217 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 217 THESE RECORDS ARE MEANINGLESS. REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 RES C SSSEQI REMARK 465 LEU A 12 REMARK 465 ILE A 13 REMARK 465 GLY A 14 REMARK 465 THR A 15 REMARK 465 THR A 16 REMARK 465 LEU A 17 REMARK 465 VAL A 18 REMARK 465 ALA A 19 REMARK 465 LEU A 20 REMARK 465 SER A 21 REMARK 465 SER A 22 REMARK 465 PHE A 23 REMARK 465 THR A 24 REMARK 465 PRO A 25 REMARK 465 SER A 71 REMARK 465 HSE A 72 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 VAL A 26 N CA CB CG1 CG2 REMARK 470 LEU A 27 CB CG CD1 CD2 REMARK 470 VAL A 28 CB CG1 CG2 REMARK 470 ILE A 29 CB CG1 CG2 CD1 REMARK 470 LEU A 30 CB CG CD1 CD2 REMARK 470 LEU A 31 CB CG CD1 CD2 REMARK 470 VAL A 33 CB CG1 CG2 REMARK 470 VAL A 34 CB CG1 CG2 REMARK 470 LEU A 36 CB CG CD1 CD2 REMARK 470 SER A 37 CB OG REMARK 470 ALA A 38 CB REMARK 470 LEU A 39 CB CG CD1 CD2 REMARK 470 THR A 40 CB OG1 CG2 REMARK 470 TYR A 42 CB CG CD1 CD2 CE1 CE2 CZ REMARK 470 TYR A 42 OH REMARK 470 LEU A 43 CB CG CD1 CD2 REMARK 470 ASP A 44 CB CG OD1 OD2 REMARK 470 TYR A 45 CB CG CD1 CD2 CE1 CE2 CZ REMARK 470 TYR A 45 OH REMARK 470 VAL A 46 CB CG1 CG2 REMARK 470 LEU A 47 CB CG CD1 CD2 REMARK 470 LEU A 48 CB CG CD1 CD2 REMARK 470 PRO A 49 CB CG CD REMARK 470 ALA A 50 CB REMARK 470 LEU A 51 CB CG CD1 CD2 REMARK 470 ALA A 52 CB REMARK 470 ILE A 53 CB CG1 CG2 CD1 REMARK 470 PHE A 54 CB CG CD1 CD2 CE1 CE2 CZ REMARK 470 ILE A 55 CB CG1 CG2 CD1 REMARK 470 LEU A 57 CB CG CD1 CD2 REMARK 470 THR A 58 CB OG1 CG2 REMARK 470 ILE A 59 CB CG1 CG2 CD1 REMARK 470 TYR A 60 CB CG CD1 CD2 CE1 CE2 CZ REMARK 470 TYR A 60 OH REMARK 470 ALA A 61 CB REMARK 470 ILE A 62 CB CG1 CG2 CD1 REMARK 470 GLN A 63 CB CG CD OE1 NE2 REMARK 470 ARG A 64 CB CG CD NE CZ NH1 NH2 REMARK 470 LYS A 65 CB CG CD CE NZ REMARK 470 ARG A 66 CB CG CD NE CZ NH1 NH2 REMARK 470 GLN A 67 CB CG CD OE1 NE2 REMARK 470 ALA A 68 CB REMARK 470 ASP A 69 CB CG OD1 OD2 REMARK 470 ALA A 70 C O CB REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 O ALA A 38 N TYR A 42 1.83 REMARK 500 O ARG A 66 O ASP A 69 1.92 REMARK 500 O ALA A 38 CA TYR A 42 1.98 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1WAZ RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF MERCURY TRANSPORT PROTEIN MERF, REMARK 900 STRUCTURE IN SDS MICELLES REMARK 999 REMARK 999 SEQUENCE REMARK 999 RESIDUE AT POSITION 72 IS A C72S MUTATION. RESIDUE SER IS REMARK 999 FURTHER MODIFIED TO HOMOSERINE DBREF 2H3O A 12 72 UNP Q56446 Q56446_MORMO 12 72 SEQADV 2H3O LEU A 12 UNP Q56446 ILE 12 ENGINEERED SEQADV 2H3O SER A 21 UNP Q56446 CYS 21 ENGINEERED SEQADV 2H3O SER A 22 UNP Q56446 CYS 22 ENGINEERED SEQADV 2H3O SER A 71 UNP Q56446 CYS 71 ENGINEERED SEQADV 2H3O HSE A 72 UNP Q56446 CYS 72 SEE REMARK 999 SEQRES 1 A 61 LEU ILE GLY THR THR LEU VAL ALA LEU SER SER PHE THR SEQRES 2 A 61 PRO VAL LEU VAL ILE LEU LEU GLY VAL VAL GLY LEU SER SEQRES 3 A 61 ALA LEU THR GLY TYR LEU ASP TYR VAL LEU LEU PRO ALA SEQRES 4 A 61 LEU ALA ILE PHE ILE GLY LEU THR ILE TYR ALA ILE GLN SEQRES 5 A 61 ARG LYS ARG GLN ALA ASP ALA SER HSE HELIX 1 1 LEU A 27 LEU A 43 1 17 HELIX 2 2 ALA A 50 ALA A 68 1 19 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 C VAL A 26 -0.262 -0.955 1.153 1.00 0.00 C ATOM 2 O VAL A 26 -0.518 -0.536 2.281 1.00 0.00 O ATOM 3 N LEU A 27 -0.194 -2.249 0.854 1.00 0.00 N ATOM 4 CA LEU A 27 -0.420 -3.293 1.850 1.00 0.00 C ATOM 5 C LEU A 27 0.853 -3.564 2.635 1.00 0.00 C ATOM 6 O LEU A 27 0.812 -3.889 3.821 1.00 0.00 O ATOM 0 H LEU A 27 0.018 -2.602 -0.079 1.00 0.00 H new ATOM 8 N VAL A 28 1.988 -3.426 1.955 1.00 0.00 N ATOM 9 CA VAL A 28 3.295 -3.651 2.566 1.00 0.00 C ATOM 10 C VAL A 28 3.620 -2.541 3.552 1.00 0.00 C ATOM 11 O VAL A 28 4.148 -2.787 4.635 1.00 0.00 O ATOM 0 H VAL A 28 2.028 -3.157 0.972 1.00 0.00 H new ATOM 13 N ILE A 29 3.296 -1.311 3.161 1.00 0.00 N ATOM 14 CA ILE A 29 3.543 -0.138 3.994 1.00 0.00 C ATOM 15 C ILE A 29 2.817 -0.266 5.323 1.00 0.00 C ATOM 16 O ILE A 29 3.433 -0.260 6.387 1.00 0.00 O ATOM 0 H ILE A 29 2.858 -1.100 2.264 1.00 0.00 H new ATOM 18 N LEU A 30 1.494 -0.383 5.247 1.00 0.00 N ATOM 19 CA LEU A 30 0.653 -0.515 6.433 1.00 0.00 C ATOM 20 C LEU A 30 1.266 -1.501 7.413 1.00 0.00 C ATOM 21 O LEU A 30 1.393 -1.219 8.604 1.00 0.00 O ATOM 0 H LEU A 30 0.977 -0.389 4.368 1.00 0.00 H new ATOM 23 N LEU A 31 1.647 -2.665 6.895 1.00 0.00 N ATOM 24 CA LEU A 31 2.253 -3.718 7.704 1.00 0.00 C ATOM 25 C LEU A 31 3.601 -3.267 8.243 1.00 0.00 C ATOM 26 O LEU A 31 3.946 -3.529 9.394 1.00 0.00 O ATOM 0 H LEU A 31 1.545 -2.904 5.909 1.00 0.00 H new ATOM 28 N GLY A 32 4.359 -2.582 7.392 1.00 0.00 N ATOM 29 CA GLY A 32 5.680 -2.078 7.756 1.00 0.00 C ATOM 30 C GLY A 32 5.563 -0.998 8.819 1.00 0.00 C ATOM 31 O GLY A 32 6.237 -1.042 9.848 1.00 0.00 O ATOM 0 H GLY A 32 4.078 -2.361 6.437 1.00 0.00 H new ATOM 0 HA2 GLY A 32 6.298 -2.896 8.126 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.178 -1.676 6.874 1.00 0.00 H new ATOM 33 N VAL A 33 4.696 -0.024 8.557 1.00 0.00 N ATOM 34 CA VAL A 33 4.468 1.086 9.477 1.00 0.00 C ATOM 35 C VAL A 33 3.626 0.634 10.659 1.00 0.00 C ATOM 36 O VAL A 33 3.752 1.154 11.766 1.00 0.00 O ATOM 0 H VAL A 33 4.135 0.018 7.706 1.00 0.00 H new ATOM 38 N VAL A 34 2.762 -0.345 10.407 1.00 0.00 N ATOM 39 CA VAL A 34 1.880 -0.891 11.435 1.00 0.00 C ATOM 40 C VAL A 34 2.588 -1.988 12.215 1.00 0.00 C ATOM 41 O VAL A 34 2.281 -2.241 13.379 1.00 0.00 O ATOM 0 H VAL A 34 2.653 -0.780 9.491 1.00 0.00 H new ATOM 43 N GLY A 35 3.542 -2.638 11.555 1.00 0.00 N ATOM 44 CA GLY A 35 4.314 -3.718 12.163 1.00 0.00 C ATOM 45 C GLY A 35 5.450 -3.153 13.001 1.00 0.00 C ATOM 46 O GLY A 35 5.664 -3.563 14.141 1.00 0.00 O ATOM 0 H GLY A 35 3.801 -2.433 10.590 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.664 -4.331 12.787 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.716 -4.368 11.386 1.00 0.00 H new ATOM 48 N LEU A 36 6.177 -2.204 12.419 1.00 0.00 N ATOM 49 CA LEU A 36 7.302 -1.561 13.091 1.00 0.00 C ATOM 50 C LEU A 36 6.828 -0.816 14.329 1.00 0.00 C ATOM 51 O LEU A 36 7.438 -0.900 15.394 1.00 0.00 O ATOM 0 H LEU A 36 6.005 -1.860 11.474 1.00 0.00 H new ATOM 53 N SER A 37 5.729 -0.085 14.173 1.00 0.00 N ATOM 54 CA SER A 37 5.146 0.690 15.265 1.00 0.00 C ATOM 55 C SER A 37 4.857 -0.207 16.458 1.00 0.00 C ATOM 56 O SER A 37 4.903 0.229 17.608 1.00 0.00 O ATOM 0 H SER A 37 5.219 -0.012 13.292 1.00 0.00 H new ATOM 58 N ALA A 38 4.557 -1.470 16.169 1.00 0.00 N ATOM 59 CA ALA A 38 4.254 -2.456 17.201 1.00 0.00 C ATOM 60 C ALA A 38 5.524 -2.882 17.920 1.00 0.00 C ATOM 61 O ALA A 38 5.537 -3.060 19.137 1.00 0.00 O ATOM 0 H ALA A 38 4.517 -1.837 15.218 1.00 0.00 H new ATOM 63 N LEU A 39 6.595 -3.042 17.148 1.00 0.00 N ATOM 64 CA LEU A 39 7.890 -3.448 17.685 1.00 0.00 C ATOM 65 C LEU A 39 8.421 -2.397 18.646 1.00 0.00 C ATOM 66 O LEU A 39 8.938 -2.716 19.715 1.00 0.00 O ATOM 0 H LEU A 39 6.590 -2.895 16.139 1.00 0.00 H new ATOM 68 N THR A 40 8.286 -1.135 18.249 1.00 0.00 N ATOM 69 CA THR A 40 8.745 -0.009 19.057 1.00 0.00 C ATOM 70 C THR A 40 7.674 0.401 20.055 1.00 0.00 C ATOM 71 O THR A 40 7.967 0.974 21.103 1.00 0.00 O ATOM 0 H THR A 40 7.858 -0.865 17.363 1.00 0.00 H new ATOM 73 N GLY A 41 6.424 0.099 19.713 1.00 0.00 N ATOM 74 CA GLY A 41 5.283 0.426 20.562 1.00 0.00 C ATOM 75 C GLY A 41 4.443 -0.813 20.825 1.00 0.00 C ATOM 76 O GLY A 41 3.311 -0.726 21.299 1.00 0.00 O ATOM 0 H GLY A 41 6.175 -0.376 18.845 1.00 0.00 H new ATOM 0 HA2 GLY A 41 5.633 0.843 21.507 1.00 0.00 H new ATOM 0 HA3 GLY A 41 4.673 1.191 20.082 1.00 0.00 H new ATOM 78 N TYR A 42 5.015 -1.972 20.510 1.00 0.00 N ATOM 79 CA TYR A 42 4.340 -3.253 20.702 1.00 0.00 C ATOM 80 C TYR A 42 5.220 -4.204 21.496 1.00 0.00 C ATOM 81 O TYR A 42 4.735 -5.146 22.122 1.00 0.00 O ATOM 0 H TYR A 42 5.953 -2.050 20.117 1.00 0.00 H new ATOM 83 N LEU A 43 6.524 -3.945 21.462 1.00 0.00 N ATOM 84 CA LEU A 43 7.501 -4.765 22.172 1.00 0.00 C ATOM 85 C LEU A 43 8.272 -3.924 23.176 1.00 0.00 C ATOM 86 O LEU A 43 9.068 -4.440 23.960 1.00 0.00 O ATOM 0 H LEU A 43 6.932 -3.166 20.945 1.00 0.00 H new ATOM 88 N ASP A 44 8.025 -2.618 23.142 1.00 0.00 N ATOM 89 CA ASP A 44 8.684 -1.675 24.041 1.00 0.00 C ATOM 90 C ASP A 44 10.194 -1.833 23.965 1.00 0.00 C ATOM 91 O ASP A 44 10.916 -1.512 24.907 1.00 0.00 O ATOM 0 H ASP A 44 7.366 -2.185 22.495 1.00 0.00 H new ATOM 93 N TYR A 45 10.662 -2.335 22.825 1.00 0.00 N ATOM 94 CA TYR A 45 12.088 -2.548 22.595 1.00 0.00 C ATOM 95 C TYR A 45 12.532 -1.847 21.321 1.00 0.00 C ATOM 96 O TYR A 45 11.711 -1.391 20.527 1.00 0.00 O ATOM 0 H TYR A 45 10.068 -2.604 22.040 1.00 0.00 H new ATOM 98 N VAL A 46 13.847 -1.768 21.137 1.00 0.00 N ATOM 99 CA VAL A 46 14.433 -1.126 19.965 1.00 0.00 C ATOM 100 C VAL A 46 14.522 -2.108 18.808 1.00 0.00 C ATOM 101 O VAL A 46 14.164 -1.790 17.675 1.00 0.00 O ATOM 0 H VAL A 46 14.532 -2.145 21.792 1.00 0.00 H new ATOM 103 N LEU A 47 15.004 -3.310 19.110 1.00 0.00 N ATOM 104 CA LEU A 47 15.152 -4.365 18.112 1.00 0.00 C ATOM 105 C LEU A 47 14.771 -5.713 18.702 1.00 0.00 C ATOM 106 O LEU A 47 15.393 -6.192 19.649 1.00 0.00 O ATOM 0 H LEU A 47 15.302 -3.579 20.048 1.00 0.00 H new ATOM 108 N LEU A 48 13.737 -6.320 18.127 1.00 0.00 N ATOM 109 CA LEU A 48 13.247 -7.620 18.576 1.00 0.00 C ATOM 110 C LEU A 48 13.980 -8.742 17.859 1.00 0.00 C ATOM 111 O LEU A 48 13.746 -9.003 16.680 1.00 0.00 O ATOM 0 H LEU A 48 13.218 -5.928 17.342 1.00 0.00 H new ATOM 113 N PRO A 49 14.873 -9.404 18.589 1.00 0.00 N ATOM 114 CA PRO A 49 15.660 -10.508 18.047 1.00 0.00 C ATOM 115 C PRO A 49 14.760 -11.502 17.331 1.00 0.00 C ATOM 116 O PRO A 49 15.212 -12.283 16.495 1.00 0.00 O ATOM 117 N ALA A 50 13.475 -11.462 17.672 1.00 0.00 N ATOM 118 CA ALA A 50 12.482 -12.351 17.075 1.00 0.00 C ATOM 119 C ALA A 50 11.396 -11.547 16.381 1.00 0.00 C ATOM 120 O ALA A 50 10.986 -11.862 15.265 1.00 0.00 O ATOM 0 H ALA A 50 13.094 -10.817 18.365 1.00 0.00 H new ATOM 122 N LEU A 51 10.934 -10.500 17.058 1.00 0.00 N ATOM 123 CA LEU A 51 9.890 -9.626 16.529 1.00 0.00 C ATOM 124 C LEU A 51 10.497 -8.540 15.657 1.00 0.00 C ATOM 125 O LEU A 51 10.012 -8.258 14.562 1.00 0.00 O ATOM 0 H LEU A 51 11.270 -10.234 17.984 1.00 0.00 H new ATOM 127 N ALA A 52 11.568 -7.931 16.159 1.00 0.00 N ATOM 128 CA ALA A 52 12.266 -6.866 15.445 1.00 0.00 C ATOM 129 C ALA A 52 12.681 -7.337 14.060 1.00 0.00 C ATOM 130 O ALA A 52 12.276 -6.769 13.047 1.00 0.00 O ATOM 0 H ALA A 52 11.974 -8.160 17.066 1.00 0.00 H new ATOM 132 N ILE A 53 13.497 -8.386 14.030 1.00 0.00 N ATOM 133 CA ILE A 53 13.987 -8.959 12.780 1.00 0.00 C ATOM 134 C ILE A 53 12.853 -9.094 11.776 1.00 0.00 C ATOM 135 O ILE A 53 13.019 -8.823 10.588 1.00 0.00 O ATOM 0 H ILE A 53 13.836 -8.861 14.866 1.00 0.00 H new ATOM 137 N PHE A 54 11.694 -9.518 12.272 1.00 0.00 N ATOM 138 CA PHE A 54 10.509 -9.700 11.440 1.00 0.00 C ATOM 139 C PHE A 54 10.059 -8.370 10.857 1.00 0.00 C ATOM 140 O PHE A 54 9.709 -8.276 9.681 1.00 0.00 O ATOM 0 H PHE A 54 11.550 -9.744 13.256 1.00 0.00 H new ATOM 142 N ILE A 55 10.072 -7.340 11.698 1.00 0.00 N ATOM 143 CA ILE A 55 9.669 -5.996 11.293 1.00 0.00 C ATOM 144 C ILE A 55 10.680 -5.407 10.324 1.00 0.00 C ATOM 145 O ILE A 55 10.320 -4.872 9.276 1.00 0.00 O ATOM 0 H ILE A 55 10.360 -7.412 12.674 1.00 0.00 H new ATOM 147 N GLY A 56 11.955 -5.512 10.688 1.00 0.00 N ATOM 148 CA GLY A 56 13.046 -4.996 9.867 1.00 0.00 C ATOM 149 C GLY A 56 13.128 -5.754 8.552 1.00 0.00 C ATOM 150 O GLY A 56 13.075 -5.165 7.474 1.00 0.00 O ATOM 0 H GLY A 56 12.260 -5.954 11.555 1.00 0.00 H new ATOM 0 HA2 GLY A 56 12.892 -3.935 9.673 1.00 0.00 H new ATOM 0 HA3 GLY A 56 13.989 -5.088 10.406 1.00 0.00 H new ATOM 152 N LEU A 57 13.256 -7.074 8.657 1.00 0.00 N ATOM 153 CA LEU A 57 13.348 -7.944 7.488 1.00 0.00 C ATOM 154 C LEU A 57 12.084 -7.843 6.649 1.00 0.00 C ATOM 155 O LEU A 57 12.140 -7.669 5.433 1.00 0.00 O ATOM 0 H LEU A 57 13.299 -7.568 9.548 1.00 0.00 H new ATOM 157 N THR A 58 10.940 -7.956 7.318 1.00 0.00 N ATOM 158 CA THR A 58 9.640 -7.881 6.658 1.00 0.00 C ATOM 159 C THR A 58 9.484 -6.552 5.937 1.00 0.00 C ATOM 160 O THR A 58 9.020 -6.496 4.799 1.00 0.00 O ATOM 0 H THR A 58 10.887 -8.101 8.326 1.00 0.00 H new ATOM 162 N ILE A 59 9.880 -5.480 6.617 1.00 0.00 N ATOM 163 CA ILE A 59 9.796 -4.131 6.065 1.00 0.00 C ATOM 164 C ILE A 59 10.551 -4.047 4.748 1.00 0.00 C ATOM 165 O ILE A 59 9.978 -3.735 3.705 1.00 0.00 O ATOM 0 H ILE A 59 10.266 -5.521 7.560 1.00 0.00 H new ATOM 167 N TYR A 60 11.848 -4.331 4.810 1.00 0.00 N ATOM 168 CA TYR A 60 12.712 -4.296 3.634 1.00 0.00 C ATOM 169 C TYR A 60 12.028 -4.962 2.451 1.00 0.00 C ATOM 170 O TYR A 60 12.114 -4.491 1.318 1.00 0.00 O ATOM 0 H TYR A 60 12.328 -4.591 5.672 1.00 0.00 H new ATOM 172 N ALA A 61 11.344 -6.068 2.730 1.00 0.00 N ATOM 173 CA ALA A 61 10.631 -6.824 1.705 1.00 0.00 C ATOM 174 C ALA A 61 9.605 -5.943 1.011 1.00 0.00 C ATOM 175 O ALA A 61 9.454 -5.984 -0.209 1.00 0.00 O ATOM 0 H ALA A 61 11.268 -6.464 3.667 1.00 0.00 H new ATOM 177 N ILE A 62 8.901 -5.144 1.807 1.00 0.00 N ATOM 178 CA ILE A 62 7.878 -4.237 1.294 1.00 0.00 C ATOM 179 C ILE A 62 8.506 -3.167 0.416 1.00 0.00 C ATOM 180 O ILE A 62 7.977 -2.817 -0.637 1.00 0.00 O ATOM 0 H ILE A 62 9.022 -5.106 2.819 1.00 0.00 H new ATOM 182 N GLN A 63 9.647 -2.651 0.866 1.00 0.00 N ATOM 183 CA GLN A 63 10.374 -1.614 0.140 1.00 0.00 C ATOM 184 C GLN A 63 10.856 -2.143 -1.201 1.00 0.00 C ATOM 185 O GLN A 63 10.498 -1.623 -2.257 1.00 0.00 O ATOM 0 H GLN A 63 10.091 -2.938 1.738 1.00 0.00 H new ATOM 187 N ARG A 64 11.677 -3.188 -1.146 1.00 0.00 N ATOM 188 CA ARG A 64 12.228 -3.812 -2.345 1.00 0.00 C ATOM 189 C ARG A 64 11.120 -4.132 -3.335 1.00 0.00 C ATOM 190 O ARG A 64 11.247 -3.887 -4.534 1.00 0.00 O ATOM 0 H ARG A 64 11.978 -3.624 -0.274 1.00 0.00 H new ATOM 192 N LYS A 65 10.027 -4.685 -2.816 1.00 0.00 N ATOM 193 CA LYS A 65 8.874 -5.052 -3.634 1.00 0.00 C ATOM 194 C LYS A 65 8.435 -3.877 -4.492 1.00 0.00 C ATOM 195 O LYS A 65 7.984 -4.049 -5.623 1.00 0.00 O ATOM 0 H LYS A 65 9.915 -4.890 -1.823 1.00 0.00 H new ATOM 197 N ARG A 66 8.572 -2.676 -3.936 1.00 0.00 N ATOM 198 CA ARG A 66 8.196 -1.448 -4.629 1.00 0.00 C ATOM 199 C ARG A 66 9.321 -0.986 -5.541 1.00 0.00 C ATOM 200 O ARG A 66 9.085 -0.388 -6.590 1.00 0.00 O ATOM 0 H ARG A 66 8.944 -2.527 -2.998 1.00 0.00 H new ATOM 202 N GLN A 67 10.552 -1.272 -5.126 1.00 0.00 N ATOM 203 CA GLN A 67 11.739 -0.896 -5.888 1.00 0.00 C ATOM 204 C GLN A 67 11.851 -1.738 -7.149 1.00 0.00 C ATOM 205 O GLN A 67 11.786 -1.224 -8.265 1.00 0.00 O ATOM 0 H GLN A 67 10.754 -1.768 -4.258 1.00 0.00 H new ATOM 207 N ALA A 68 12.019 -3.043 -6.956 1.00 0.00 N ATOM 208 CA ALA A 68 12.144 -3.986 -8.064 1.00 0.00 C ATOM 209 C ALA A 68 10.780 -4.281 -8.667 1.00 0.00 C ATOM 210 O ALA A 68 10.641 -5.141 -9.536 1.00 0.00 O ATOM 0 H ALA A 68 12.072 -3.475 -6.034 1.00 0.00 H new ATOM 212 N ASP A 69 9.772 -3.554 -8.192 1.00 0.00 N ATOM 213 CA ASP A 69 8.401 -3.717 -8.668 1.00 0.00 C ATOM 214 C ASP A 69 7.576 -2.482 -8.346 1.00 0.00 C ATOM 215 O ASP A 69 7.985 -1.631 -7.557 1.00 0.00 O ATOM 0 H ASP A 69 9.881 -2.840 -7.472 1.00 0.00 H new ATOM 217 N ALA A 70 6.405 -2.394 -8.971 1.00 0.00 N ATOM 218 CA ALA A 70 5.496 -1.270 -8.769 1.00 0.00 C ATOM 0 H ALA A 70 6.061 -3.095 -9.627 1.00 0.00 H new TER 220 ALA A 70 END