USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 47 hydrogens (0 hets) HEADER MEMBRANE PROTEIN 11-SEP-02 1MP6 TITLE STRUCTURE OF THE TRANSMEMBRANE REGION OF THE M2 PROTEIN H+ TITLE 2 CHANNEL BY SOLID STATE NMR SPECTROSCOPY COMPND MOL_ID: 1; COMPND 2 MOLECULE: MATRIX PROTEIN M2; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: TRANSMEMBRANE PEPTIDE (RESIDUES 22-46); COMPND 5 SYNONYM: M2 PROTEIN; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN THE SOURCE 4 INFLUENZA A VIRUS (UDORN/72 STRAIN). THE M2 TRANSMEMBRANE SOURCE 5 PEPTIDE WAS SYNTHESIZED USING SOLID PHASE PEPTIDE SOURCE 6 SYNTHESIS. KEYWDS INFLUENZA A VIRUS, MEMBRANE PROTEIN STRUCTURE, M2 PROTON KEYWDS 2 CHANNEL, SOLID STATE NMR EXPDTA SOLID-STATE NMR AUTHOR J.WANG,S.KIM,F.KOVACS,T.A.CROSS REVDAT 2 24-FEB-09 1MP6 1 VERSN REVDAT 1 25-SEP-02 1MP6 0 JRNL AUTH J.WANG,S.KIM,F.KOVACS,T.A.CROSS JRNL TITL STRUCTURE OF THE TRANSMEMBRANE REGION OF THE M2 JRNL TITL 2 PROTEIN H(+) CHANNEL. JRNL REF PROTEIN SCI. V. 10 2241 2001 JRNL REFN ISSN 0961-8368 JRNL PMID 11604531 JRNL DOI 10.1110/PS.17901 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH F.KOVACS,J.K.DENNY,Z.SONG,J.R.QUINE,T.A.CROSS REMARK 1 TITL HELIX TILT OF THE M2 TRANSMEMBRANE PEPTIDE FROM REMARK 1 TITL 2 INFLUENZA A VIRUS: AN INTRINSIC PROPERTY. REMARK 1 REF J.MOL.BIOL. V. 295 117 2000 REMARK 1 REFN ISSN 0022-2836 REMARK 1 DOI 10.1006/JMBI.1999.3322 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : TORC V5.4 REMARK 3 AUTHORS : KETCHEM,ROUX,CROSS REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE REFINED M2-TMP MONOMER STRUCTURE REMARK 3 WAS OBTAINED BY A GEOMETRICAL SEARCH USING A SEARCH ALGORITHM REMARK 3 TO OBTAIN A MINIMUM OF THE GLOBAL PENALTY FUNCTION THAT REMARK 3 INCORPORATES ALL THE ORIENTATIONAL RESTRAINTS AND THE CHARMM REMARK 3 EMPIRICAL FUNCTION. THE ORIENTATIONAL RESTRAINTS IMPOSED ON REMARK 3 THE STRUCTURE DURING REFINEMENT ARE 15 15N CHEMICAL SHIFTS AND REMARK 3 15 15N-1H DIPOLAR COUPLINGS FROM PISEMA EXPERIMENTS. THE REMARK 3 OBSERVED CHEMICAL SHIFTS ARE COMPARED TO CALCULATED VALUES REMARK 3 FROM THE MOLECULAR COORDINATES AND THE KNOWN TENSOR ELEMENT REMARK 3 MAGNITUDES AND ASSUMED TENSOR ORIENTATIONS. THE REFINEMENT WAS REMARK 3 CARRIED OUT IN VACUO WITH THE INITIAL COORDINATES OF AN IDEAL REMARK 3 A-HELIX STRUCTURE (3.6 RESIDUES PER TURN) HAVING A RANGE OF REMARK 3 TILT AND ROTATIONAL ORIENTATIONS WITH RESPECT TO THE BILAYER REMARK 3 SPANNING THE VALUES OBTAINED FROM THE PISA WHEELS. REMARK 4 REMARK 4 1MP6 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-SEP-02. REMARK 100 THE RCSB ID CODE IS RCSB017074. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303.00 REMARK 210 PH : 7.0 REMARK 210 IONIC STRENGTH : NONE REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : ORIENTED SAMPLES OF THE REMARK 210 PEPTIDE IN HYDRATED LIPID REMARK 210 BILAYERS WERE PREPARED BY REMARK 210 FIRST CO-DISSOLVING M2-TMP AND REMARK 210 DIMYRISTOYLPHOSPHATIDYLCHOLINE REMARK 210 (DMPC) IN TRIFLUOROETHANOL REMARK 210 (TFE). THE SOLUTION WAS THEN REMARK 210 SPREAD ONTO APPROXIMATELY 60 REMARK 210 GLASS PLATES. AFTER VACUUM REMARK 210 DRYING TO REMOVE TFE, 2 REMARK 210 MICROLITERS OF STERILE- REMARK 210 FILTERED WATER WAS ADDED TO REMARK 210 EACH PLATE, AND THE PLATES REMARK 210 WERE THEN STACKED INTO A GLASS REMARK 210 TUBE AND PLACED IN A CHAMBER REMARK 210 CONTAINING A SATURATED REMARK 210 SOLUTION OF K2SO4 FOR REMARK 210 HYDRATION. REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : SOLID STATE NMR PISEMA REMARK 210 SPECTROMETER FIELD STRENGTH : 400 MHZ REMARK 210 SPECTROMETER MODEL : CHEMAGNETICS REMARK 210 SPECTROMETER MANUFACTURER : HOME BUILT REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 30 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : THE LOWEST ENERGY CONFORMER REMARK 210 WITH BACKBONE AND C BETA ATOMS REMARK 210 IS DEPOSITED, PREFERRED REMARK 210 ROTAMERIC STATES OF SIDE REMARK 210 CHAINS WERE USED DURING THE REMARK 210 BACKBONE STRUCTURE REFINEMENT REMARK 210 BUT THE SIDE CHAIN ATOMS WERE REMARK 210 NOT INCLUDED IN THE PDB FILE. REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: 15N CHEMICAL SHIFT, 1H-15N DIPOLAR COUPLING FREQUENCIES REMARK 210 WERE MEASURED FROM SOLID STATE NMR PISEMA EXPERIMENT 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 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 SER A 22 OG REMARK 470 SER A 23 OG REMARK 470 ASP A 24 CG OD1 OD2 REMARK 470 PRO A 25 CG CD REMARK 470 LEU A 26 CG CD1 CD2 REMARK 470 VAL A 27 CG1 CG2 REMARK 470 VAL A 28 CG1 CG2 REMARK 470 SER A 31 OG REMARK 470 ILE A 32 CG1 CG2 CD1 REMARK 470 ILE A 33 CG1 CG2 CD1 REMARK 470 ILE A 35 CG1 CG2 CD1 REMARK 470 LEU A 36 CG CD1 CD2 REMARK 470 HIS A 37 CG ND1 CD2 CE1 NE2 REMARK 470 LEU A 38 CG CD1 CD2 REMARK 470 ILE A 39 CG1 CG2 CD1 REMARK 470 LEU A 40 CG CD1 CD2 REMARK 470 TRP A 41 CG CD1 CD2 NE1 CE2 CE3 CZ2 REMARK 470 TRP A 41 CZ3 CH2 REMARK 470 ILE A 42 CG1 CG2 CD1 REMARK 470 LEU A 43 CG CD1 CD2 REMARK 470 ASP A 44 CG OD1 OD2 REMARK 470 ARG A 45 CG CD NE CZ NH1 NH2 REMARK 470 LEU A 46 CG CD1 CD2 DBREF 1MP6 A 22 46 UNP P03490 VMT2_IAUDO 22 46 SEQRES 1 A 25 SER SER ASP PRO LEU VAL VAL ALA ALA SER ILE ILE GLY SEQRES 2 A 25 ILE LEU HIS LEU ILE LEU TRP ILE LEU ASP ARG LEU HELIX 1 1 SER A 22 LEU A 46 1 25 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 SER A 22 14.173 -2.599 -18.189 1.00 0.00 N ATOM 2 CA SER A 22 14.220 -1.411 -19.139 1.00 0.00 C ATOM 3 C SER A 22 13.334 -0.242 -18.721 1.00 0.00 C ATOM 4 O SER A 22 12.640 -0.276 -17.708 1.00 0.00 O ATOM 5 CB SER A 22 13.867 -1.898 -20.575 1.00 0.00 C ATOM 0 HA SER A 22 15.235 -1.015 -19.110 1.00 0.00 H new ATOM 7 N SER A 23 13.303 0.863 -19.493 1.00 0.00 N ATOM 8 CA SER A 23 12.584 2.078 -19.096 1.00 0.00 C ATOM 9 C SER A 23 11.081 1.905 -19.027 1.00 0.00 C ATOM 10 O SER A 23 10.402 2.475 -18.177 1.00 0.00 O ATOM 11 CB SER A 23 12.894 3.266 -20.046 1.00 0.00 C ATOM 0 H SER A 23 13.771 0.933 -20.397 1.00 0.00 H new ATOM 0 HA SER A 23 12.947 2.291 -18.091 1.00 0.00 H new ATOM 14 N ASP A 24 10.517 1.074 -19.927 1.00 0.00 N ATOM 15 CA ASP A 24 9.122 0.693 -19.927 1.00 0.00 C ATOM 16 C ASP A 24 8.797 -0.284 -18.769 1.00 0.00 C ATOM 17 O ASP A 24 7.878 0.016 -18.007 1.00 0.00 O ATOM 18 CB ASP A 24 8.748 0.263 -21.377 1.00 0.00 C ATOM 0 H ASP A 24 11.048 0.648 -20.687 1.00 0.00 H new ATOM 0 HA ASP A 24 8.457 1.524 -19.690 1.00 0.00 H new ATOM 21 N PRO A 25 9.492 -1.397 -18.528 1.00 0.00 N ATOM 22 CA PRO A 25 9.231 -2.235 -17.358 1.00 0.00 C ATOM 23 C PRO A 25 9.429 -1.603 -15.986 1.00 0.00 C ATOM 24 O PRO A 25 8.707 -1.976 -15.062 1.00 0.00 O ATOM 25 CB PRO A 25 10.211 -3.393 -17.553 1.00 0.00 C ATOM 0 HA PRO A 25 8.172 -2.492 -17.328 1.00 0.00 H new ATOM 27 N LEU A 26 10.374 -0.658 -15.800 1.00 0.00 N ATOM 28 CA LEU A 26 10.615 -0.022 -14.509 1.00 0.00 C ATOM 29 C LEU A 26 9.457 0.862 -14.083 1.00 0.00 C ATOM 30 O LEU A 26 8.983 0.777 -12.954 1.00 0.00 O ATOM 31 CB LEU A 26 11.927 0.816 -14.483 1.00 0.00 C ATOM 0 H LEU A 26 10.985 -0.322 -16.545 1.00 0.00 H new ATOM 0 HA LEU A 26 10.718 -0.846 -13.802 1.00 0.00 H new ATOM 34 N VAL A 27 8.953 1.723 -15.001 1.00 0.00 N ATOM 35 CA VAL A 27 7.827 2.599 -14.708 1.00 0.00 C ATOM 36 C VAL A 27 6.540 1.806 -14.394 1.00 0.00 C ATOM 37 O VAL A 27 5.811 2.105 -13.444 1.00 0.00 O ATOM 38 CB VAL A 27 7.649 3.672 -15.801 1.00 0.00 C ATOM 0 H VAL A 27 9.320 1.818 -15.948 1.00 0.00 H new ATOM 0 HA VAL A 27 8.055 3.143 -13.791 1.00 0.00 H new ATOM 41 N VAL A 28 6.288 0.703 -15.140 1.00 0.00 N ATOM 42 CA VAL A 28 5.187 -0.222 -14.867 1.00 0.00 C ATOM 43 C VAL A 28 5.290 -0.869 -13.484 1.00 0.00 C ATOM 44 O VAL A 28 4.337 -0.831 -12.699 1.00 0.00 O ATOM 45 CB VAL A 28 5.085 -1.276 -15.972 1.00 0.00 C ATOM 0 H VAL A 28 6.851 0.439 -15.948 1.00 0.00 H new ATOM 0 HA VAL A 28 4.268 0.364 -14.861 1.00 0.00 H new ATOM 48 N ALA A 29 6.478 -1.409 -13.110 1.00 0.00 N ATOM 49 CA ALA A 29 6.732 -1.986 -11.806 1.00 0.00 C ATOM 50 C ALA A 29 6.484 -1.025 -10.652 1.00 0.00 C ATOM 51 O ALA A 29 5.800 -1.353 -9.688 1.00 0.00 O ATOM 52 CB ALA A 29 8.189 -2.503 -11.746 1.00 0.00 C ATOM 0 H ALA A 29 7.286 -1.446 -13.731 1.00 0.00 H new ATOM 0 HA ALA A 29 6.022 -2.804 -11.684 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.381 -2.937 -10.765 1.00 0.00 H new ATOM 0 HB2 ALA A 29 8.338 -3.262 -12.514 1.00 0.00 H new ATOM 0 HB3 ALA A 29 8.876 -1.674 -11.917 1.00 0.00 H new ATOM 55 N ALA A 30 7.010 0.211 -10.758 1.00 0.00 N ATOM 56 CA ALA A 30 6.819 1.286 -9.801 1.00 0.00 C ATOM 57 C ALA A 30 5.351 1.647 -9.606 1.00 0.00 C ATOM 58 O ALA A 30 4.871 1.826 -8.484 1.00 0.00 O ATOM 59 CB ALA A 30 7.612 2.521 -10.267 1.00 0.00 C ATOM 0 H ALA A 30 7.598 0.484 -11.545 1.00 0.00 H new ATOM 0 HA ALA A 30 7.186 0.940 -8.835 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.473 3.333 -9.553 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.671 2.271 -10.331 1.00 0.00 H new ATOM 0 HB3 ALA A 30 7.254 2.835 -11.247 1.00 0.00 H new ATOM 62 N SER A 31 4.589 1.700 -10.717 1.00 0.00 N ATOM 63 CA SER A 31 3.160 1.973 -10.714 1.00 0.00 C ATOM 64 C SER A 31 2.355 0.917 -9.962 1.00 0.00 C ATOM 65 O SER A 31 1.521 1.245 -9.117 1.00 0.00 O ATOM 66 CB SER A 31 2.588 2.095 -12.146 1.00 0.00 C ATOM 0 H SER A 31 4.968 1.550 -11.652 1.00 0.00 H new ATOM 0 HA SER A 31 3.059 2.927 -10.196 1.00 0.00 H new ATOM 69 N ILE A 32 2.624 -0.382 -10.216 1.00 0.00 N ATOM 70 CA ILE A 32 2.009 -1.516 -9.510 1.00 0.00 C ATOM 71 C ILE A 32 2.306 -1.493 -7.992 1.00 0.00 C ATOM 72 O ILE A 32 1.436 -1.681 -7.149 1.00 0.00 O ATOM 73 CB ILE A 32 2.486 -2.819 -10.169 1.00 0.00 C ATOM 0 H ILE A 32 3.289 -0.672 -10.933 1.00 0.00 H new ATOM 0 HA ILE A 32 0.925 -1.443 -9.595 1.00 0.00 H new ATOM 76 N ILE A 33 3.587 -1.194 -7.691 1.00 0.00 N ATOM 77 CA ILE A 33 3.986 -1.055 -6.269 1.00 0.00 C ATOM 78 C ILE A 33 3.202 0.036 -5.520 1.00 0.00 C ATOM 79 O ILE A 33 2.627 -0.207 -4.454 1.00 0.00 O ATOM 80 CB ILE A 33 5.501 -0.907 -6.088 1.00 0.00 C ATOM 0 H ILE A 33 4.332 -1.050 -8.373 1.00 0.00 H new ATOM 0 HA ILE A 33 3.708 -1.999 -5.800 1.00 0.00 H new ATOM 83 N GLY A 34 3.111 1.251 -6.106 1.00 0.00 N ATOM 84 CA GLY A 34 2.302 2.357 -5.576 1.00 0.00 C ATOM 85 C GLY A 34 0.834 2.045 -5.380 1.00 0.00 C ATOM 86 O GLY A 34 0.251 2.342 -4.336 1.00 0.00 O ATOM 0 H GLY A 34 3.604 1.487 -6.967 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.722 2.667 -4.619 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.389 3.207 -6.253 1.00 0.00 H new ATOM 88 N ILE A 35 0.217 1.402 -6.393 1.00 0.00 N ATOM 89 CA ILE A 35 -1.177 0.962 -6.319 1.00 0.00 C ATOM 90 C ILE A 35 -1.433 -0.019 -5.172 1.00 0.00 C ATOM 91 O ILE A 35 -2.350 0.175 -4.378 1.00 0.00 O ATOM 92 CB ILE A 35 -1.646 0.415 -7.674 1.00 0.00 C ATOM 0 H ILE A 35 0.674 1.178 -7.277 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.781 1.839 -6.087 1.00 0.00 H new ATOM 95 N LEU A 36 -0.594 -1.072 -5.016 1.00 0.00 N ATOM 96 CA LEU A 36 -0.660 -2.025 -3.914 1.00 0.00 C ATOM 97 C LEU A 36 -0.553 -1.374 -2.538 1.00 0.00 C ATOM 98 O LEU A 36 -1.360 -1.642 -1.646 1.00 0.00 O ATOM 99 CB LEU A 36 0.463 -3.095 -4.021 1.00 0.00 C ATOM 0 H LEU A 36 0.158 -1.274 -5.674 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.644 -2.485 -4.005 1.00 0.00 H new ATOM 102 N HIS A 37 0.425 -0.462 -2.346 1.00 0.00 N ATOM 103 CA HIS A 37 0.561 0.304 -1.115 1.00 0.00 C ATOM 104 C HIS A 37 -0.679 1.131 -0.763 1.00 0.00 C ATOM 105 O HIS A 37 -1.155 1.106 0.372 1.00 0.00 O ATOM 106 CB HIS A 37 1.793 1.241 -1.190 1.00 0.00 C ATOM 0 H HIS A 37 1.135 -0.246 -3.046 1.00 0.00 H new ATOM 0 HA HIS A 37 0.690 -0.434 -0.323 1.00 0.00 H new ATOM 109 N LEU A 38 -1.245 1.877 -1.732 1.00 0.00 N ATOM 110 CA LEU A 38 -2.481 2.630 -1.563 1.00 0.00 C ATOM 111 C LEU A 38 -3.677 1.770 -1.145 1.00 0.00 C ATOM 112 O LEU A 38 -4.383 2.099 -0.194 1.00 0.00 O ATOM 113 CB LEU A 38 -2.786 3.385 -2.881 1.00 0.00 C ATOM 0 H LEU A 38 -0.842 1.968 -2.665 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.327 3.330 -0.742 1.00 0.00 H new ATOM 116 N ILE A 39 -3.900 0.620 -1.819 1.00 0.00 N ATOM 117 CA ILE A 39 -4.934 -0.355 -1.470 1.00 0.00 C ATOM 118 C ILE A 39 -4.801 -0.870 -0.038 1.00 0.00 C ATOM 119 O ILE A 39 -5.771 -0.877 0.725 1.00 0.00 O ATOM 120 CB ILE A 39 -4.967 -1.498 -2.494 1.00 0.00 C ATOM 0 H ILE A 39 -3.351 0.347 -2.634 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.893 0.161 -1.510 1.00 0.00 H new ATOM 123 N LEU A 40 -3.578 -1.267 0.368 1.00 0.00 N ATOM 124 CA LEU A 40 -3.295 -1.678 1.747 1.00 0.00 C ATOM 125 C LEU A 40 -3.640 -0.596 2.777 1.00 0.00 C ATOM 126 O LEU A 40 -4.332 -0.855 3.759 1.00 0.00 O ATOM 127 CB LEU A 40 -1.806 -2.086 1.920 1.00 0.00 C ATOM 0 H LEU A 40 -2.768 -1.310 -0.250 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.938 -2.538 1.934 1.00 0.00 H new ATOM 130 N TRP A 41 -3.220 0.662 2.532 1.00 0.00 N ATOM 131 CA TRP A 41 -3.524 1.806 3.382 1.00 0.00 C ATOM 132 C TRP A 41 -5.033 2.057 3.559 1.00 0.00 C ATOM 133 O TRP A 41 -5.527 2.217 4.671 1.00 0.00 O ATOM 134 CB TRP A 41 -2.796 3.047 2.804 1.00 0.00 C ATOM 0 H TRP A 41 -2.651 0.904 1.721 1.00 0.00 H new ATOM 0 HA TRP A 41 -3.163 1.593 4.388 1.00 0.00 H new ATOM 137 N ILE A 42 -5.818 2.029 2.462 1.00 0.00 N ATOM 138 CA ILE A 42 -7.281 2.144 2.454 1.00 0.00 C ATOM 139 C ILE A 42 -7.948 1.037 3.261 1.00 0.00 C ATOM 140 O ILE A 42 -8.870 1.276 4.048 1.00 0.00 O ATOM 141 CB ILE A 42 -7.803 2.177 1.010 1.00 0.00 C ATOM 0 H ILE A 42 -5.430 1.921 1.525 1.00 0.00 H new ATOM 0 HA ILE A 42 -7.544 3.084 2.940 1.00 0.00 H new ATOM 144 N LEU A 43 -7.465 -0.217 3.137 1.00 0.00 N ATOM 145 CA LEU A 43 -7.937 -1.350 3.916 1.00 0.00 C ATOM 146 C LEU A 43 -7.688 -1.189 5.413 1.00 0.00 C ATOM 147 O LEU A 43 -8.541 -1.512 6.236 1.00 0.00 O ATOM 148 CB LEU A 43 -7.265 -2.638 3.376 1.00 0.00 C ATOM 0 H LEU A 43 -6.725 -0.460 2.479 1.00 0.00 H new ATOM 0 HA LEU A 43 -9.019 -1.413 3.802 1.00 0.00 H new ATOM 151 N ASP A 44 -6.519 -0.642 5.807 1.00 0.00 N ATOM 152 CA ASP A 44 -6.231 -0.290 7.195 1.00 0.00 C ATOM 153 C ASP A 44 -7.122 0.817 7.761 1.00 0.00 C ATOM 154 O ASP A 44 -7.556 0.738 8.903 1.00 0.00 O ATOM 155 CB ASP A 44 -4.763 0.179 7.370 1.00 0.00 C ATOM 0 H ASP A 44 -5.754 -0.436 5.164 1.00 0.00 H new ATOM 0 HA ASP A 44 -6.427 -1.211 7.744 1.00 0.00 H new ATOM 158 N ARG A 45 -7.412 1.876 6.981 1.00 0.00 N ATOM 159 CA ARG A 45 -8.308 2.944 7.392 1.00 0.00 C ATOM 160 C ARG A 45 -9.751 2.487 7.590 1.00 0.00 C ATOM 161 O ARG A 45 -10.450 2.957 8.482 1.00 0.00 O ATOM 162 CB ARG A 45 -8.279 4.093 6.354 1.00 0.00 C ATOM 0 H ARG A 45 -7.024 2.004 6.047 1.00 0.00 H new ATOM 0 HA ARG A 45 -7.943 3.288 8.360 1.00 0.00 H new ATOM 165 N LEU A 46 -10.239 1.548 6.757 1.00 0.00 N ATOM 166 CA LEU A 46 -11.564 0.972 6.866 1.00 0.00 C ATOM 167 C LEU A 46 -11.714 0.086 8.100 1.00 0.00 C ATOM 168 O LEU A 46 -12.742 0.113 8.784 1.00 0.00 O ATOM 169 CB LEU A 46 -11.832 0.136 5.597 1.00 0.00 C ATOM 0 H LEU A 46 -9.700 1.171 5.978 1.00 0.00 H new ATOM 0 HA LEU A 46 -12.284 1.784 6.966 1.00 0.00 H new TER 172 LEU A 46 END