USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 164 hydrogens (5 hets) HEADER TRANSMEMBRANE PROTEIN 03-AUG-94 1BTS TITLE THE SOLUTION STRUCTURES OF THE FIRST AND SECOND TITLE 2 TRANSMEMBRANE-SPANNING SEGMENTS OF BAND 3 COMPND MOL_ID: 1; COMPND 2 MOLECULE: BAND 3 ANION TRANSPORT PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606 KEYWDS TRANSMEMBRANE PROTEIN EXPDTA SOLUTION NMR AUTHOR A.R.GARGARO,G.B.BLOOMBERG,C.E.DEMPSEY,M.MURRAY,M.J.A.TANNER REVDAT 3 24-FEB-09 1BTS 1 VERSN REVDAT 2 01-APR-03 1BTS 1 JRNL REVDAT 1 01-NOV-94 1BTS 0 JRNL AUTH A.R.GARGARO,G.B.BLOOMBERG,C.E.DEMPSEY,M.MURRAY, JRNL AUTH 2 M.J.TANNER JRNL TITL THE SOLUTION STRUCTURES OF THE FIRST AND SECOND JRNL TITL 2 TRANSMEMBRANE-SPANNING SEGMENTS OF BAND 3. JRNL REF EUR.J.BIOCHEM. V. 221 445 1994 JRNL REFN ISSN 0014-2956 JRNL PMID 8168533 JRNL DOI 10.1111/J.1432-1033.1994.TB18757.X REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1BTS 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 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 A 23 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1BTT RELATED DB: PDB DBREF 1BTS A 2 22 UNP P02730 B3AT_HUMAN 436 456 SEQRES 1 A 23 ACE GLY VAL SER GLU LEU LEU ILE SER THR ALA VAL GLN SEQRES 2 A 23 GLY ILE LEU PHE ALA LEU LEU GLY ALA NH2 HET ACE A 1 6 HET NH2 A 23 3 HETNAM ACE ACETYL GROUP HETNAM NH2 AMINO GROUP FORMUL 1 ACE C2 H4 O FORMUL 1 NH2 H2 N HELIX 1 A VAL A 3 LEU A 20 1 18 LINK C ACE A 1 N GLY A 2 1555 1555 1.31 LINK C ALA A 22 N NH2 A 23 1555 1555 1.30 SITE *** AC2 2 GLY A 21 ALA A 22 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 98:sc= 1.15 USER MOD Single : A 13 GLN : amide:sc=-0.00571 X(o=-0.0057,f=-0.42) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 15.109 1.453 -16.183 1.00 2.80 C HETATM 2 O ACE A 1 13.928 1.730 -16.086 1.00 3.00 O HETATM 3 CH3 ACE A 1 15.789 1.360 -17.550 1.00 3.78 C HETATM 0 H1 ACE A 1 16.602 2.085 -17.602 1.00 3.78 H new HETATM 0 H2 ACE A 1 16.189 0.356 -17.690 1.00 3.78 H new HETATM 0 H3 ACE A 1 15.062 1.573 -18.333 1.00 3.78 H new ATOM 7 N GLY A 2 15.849 1.225 -15.127 1.00 2.24 N ATOM 8 CA GLY A 2 15.256 1.298 -13.759 1.00 1.80 C ATOM 9 C GLY A 2 16.372 1.475 -12.728 1.00 1.48 C ATOM 10 O GLY A 2 16.327 0.910 -11.651 1.00 1.29 O ATOM 0 H GLY A 2 16.841 0.991 -15.155 1.00 2.24 H new ATOM 0 HA2 GLY A 2 14.555 2.131 -13.699 1.00 1.80 H new ATOM 0 HA3 GLY A 2 14.691 0.390 -13.547 1.00 1.80 H new ATOM 14 N VAL A 3 17.371 2.255 -13.052 1.00 1.48 N ATOM 15 CA VAL A 3 18.497 2.475 -12.097 1.00 1.28 C ATOM 16 C VAL A 3 18.057 3.463 -11.015 1.00 0.96 C ATOM 17 O VAL A 3 18.360 3.294 -9.850 1.00 0.80 O ATOM 18 CB VAL A 3 19.706 3.048 -12.843 1.00 1.53 C ATOM 19 CG1 VAL A 3 20.926 3.035 -11.921 1.00 2.22 C ATOM 20 CG2 VAL A 3 20.001 2.199 -14.084 1.00 1.84 C ATOM 0 H VAL A 3 17.455 2.750 -13.940 1.00 1.48 H new ATOM 0 HA VAL A 3 18.772 1.524 -11.640 1.00 1.28 H new ATOM 0 HB VAL A 3 19.486 4.071 -13.149 1.00 1.53 H new ATOM 0 HG11 VAL A 3 21.787 3.443 -12.451 1.00 2.22 H new ATOM 0 HG12 VAL A 3 20.722 3.642 -11.039 1.00 2.22 H new ATOM 0 HG13 VAL A 3 21.140 2.011 -11.615 1.00 2.22 H new ATOM 0 HG21 VAL A 3 20.862 2.611 -14.611 1.00 1.84 H new ATOM 0 HG22 VAL A 3 20.217 1.175 -13.781 1.00 1.84 H new ATOM 0 HG23 VAL A 3 19.134 2.206 -14.744 1.00 1.84 H new ATOM 30 N SER A 4 17.347 4.493 -11.399 1.00 0.97 N ATOM 31 CA SER A 4 16.882 5.502 -10.404 1.00 0.76 C ATOM 32 C SER A 4 15.848 4.865 -9.473 1.00 0.56 C ATOM 33 O SER A 4 15.822 5.133 -8.286 1.00 0.40 O ATOM 34 CB SER A 4 16.244 6.682 -11.138 1.00 0.95 C ATOM 35 OG SER A 4 16.409 7.863 -10.364 1.00 1.59 O ATOM 0 H SER A 4 17.069 4.678 -12.363 1.00 0.97 H new ATOM 0 HA SER A 4 17.732 5.851 -9.818 1.00 0.76 H new ATOM 0 HB2 SER A 4 16.706 6.808 -12.117 1.00 0.95 H new ATOM 0 HB3 SER A 4 15.185 6.490 -11.307 1.00 0.95 H new ATOM 0 HG SER A 4 16.002 8.621 -10.833 1.00 1.59 H new ATOM 41 N GLU A 5 14.997 4.026 -10.005 1.00 0.72 N ATOM 42 CA GLU A 5 13.957 3.368 -9.160 1.00 0.73 C ATOM 43 C GLU A 5 14.597 2.266 -8.313 1.00 0.56 C ATOM 44 O GLU A 5 14.115 1.939 -7.245 1.00 0.53 O ATOM 45 CB GLU A 5 12.881 2.758 -10.061 1.00 1.08 C ATOM 46 CG GLU A 5 12.186 3.869 -10.850 1.00 1.72 C ATOM 47 CD GLU A 5 11.084 3.264 -11.722 1.00 2.31 C ATOM 48 OE1 GLU A 5 10.227 2.590 -11.174 1.00 2.60 O ATOM 49 OE2 GLU A 5 11.116 3.486 -12.921 1.00 3.04 O ATOM 0 H GLU A 5 14.978 3.768 -10.992 1.00 0.72 H new ATOM 0 HA GLU A 5 13.506 4.110 -8.502 1.00 0.73 H new ATOM 0 HB2 GLU A 5 13.330 2.038 -10.745 1.00 1.08 H new ATOM 0 HB3 GLU A 5 12.153 2.215 -9.459 1.00 1.08 H new ATOM 0 HG2 GLU A 5 11.761 4.604 -10.166 1.00 1.72 H new ATOM 0 HG3 GLU A 5 12.910 4.395 -11.473 1.00 1.72 H new ATOM 56 N LEU A 6 15.677 1.690 -8.780 1.00 0.55 N ATOM 57 CA LEU A 6 16.350 0.607 -8.004 1.00 0.54 C ATOM 58 C LEU A 6 17.109 1.221 -6.823 1.00 0.38 C ATOM 59 O LEU A 6 17.245 0.609 -5.780 1.00 0.45 O ATOM 60 CB LEU A 6 17.331 -0.139 -8.918 1.00 0.75 C ATOM 61 CG LEU A 6 16.713 -1.467 -9.361 1.00 1.02 C ATOM 62 CD1 LEU A 6 17.203 -1.814 -10.768 1.00 1.58 C ATOM 63 CD2 LEU A 6 17.131 -2.573 -8.389 1.00 1.55 C ATOM 0 H LEU A 6 16.121 1.925 -9.668 1.00 0.55 H new ATOM 0 HA LEU A 6 15.603 -0.092 -7.627 1.00 0.54 H new ATOM 0 HB2 LEU A 6 17.568 0.472 -9.789 1.00 0.75 H new ATOM 0 HB3 LEU A 6 18.268 -0.320 -8.391 1.00 0.75 H new ATOM 0 HG LEU A 6 15.627 -1.378 -9.366 1.00 1.02 H new ATOM 0 HD11 LEU A 6 16.763 -2.760 -11.084 1.00 1.58 H new ATOM 0 HD12 LEU A 6 16.906 -1.027 -11.461 1.00 1.58 H new ATOM 0 HD13 LEU A 6 18.289 -1.903 -10.763 1.00 1.58 H new ATOM 0 HD21 LEU A 6 16.691 -3.519 -8.704 1.00 1.55 H new ATOM 0 HD22 LEU A 6 18.217 -2.662 -8.384 1.00 1.55 H new ATOM 0 HD23 LEU A 6 16.782 -2.327 -7.386 1.00 1.55 H new ATOM 75 N LEU A 7 17.602 2.423 -6.981 1.00 0.35 N ATOM 76 CA LEU A 7 18.353 3.081 -5.871 1.00 0.47 C ATOM 77 C LEU A 7 17.373 3.504 -4.775 1.00 0.48 C ATOM 78 O LEU A 7 17.669 3.409 -3.598 1.00 0.61 O ATOM 79 CB LEU A 7 19.086 4.314 -6.410 1.00 0.61 C ATOM 80 CG LEU A 7 20.434 4.473 -5.687 1.00 1.22 C ATOM 81 CD1 LEU A 7 21.534 4.777 -6.707 1.00 1.54 C ATOM 82 CD2 LEU A 7 20.347 5.625 -4.680 1.00 2.08 C ATOM 0 H LEU A 7 17.516 2.978 -7.833 1.00 0.35 H new ATOM 0 HA LEU A 7 19.079 2.382 -5.457 1.00 0.47 H new ATOM 0 HB2 LEU A 7 19.248 4.213 -7.483 1.00 0.61 H new ATOM 0 HB3 LEU A 7 18.476 5.205 -6.262 1.00 0.61 H new ATOM 0 HG LEU A 7 20.669 3.547 -5.163 1.00 1.22 H new ATOM 0 HD11 LEU A 7 22.488 4.889 -6.191 1.00 1.54 H new ATOM 0 HD12 LEU A 7 21.603 3.958 -7.423 1.00 1.54 H new ATOM 0 HD13 LEU A 7 21.296 5.701 -7.234 1.00 1.54 H new ATOM 0 HD21 LEU A 7 21.304 5.735 -4.169 1.00 2.08 H new ATOM 0 HD22 LEU A 7 20.107 6.550 -5.205 1.00 2.08 H new ATOM 0 HD23 LEU A 7 19.568 5.411 -3.948 1.00 2.08 H new ATOM 94 N ILE A 8 16.207 3.963 -5.154 1.00 0.47 N ATOM 95 CA ILE A 8 15.200 4.387 -4.139 1.00 0.64 C ATOM 96 C ILE A 8 14.619 3.147 -3.458 1.00 0.62 C ATOM 97 O ILE A 8 14.276 3.171 -2.292 1.00 0.72 O ATOM 98 CB ILE A 8 14.081 5.167 -4.828 1.00 0.73 C ATOM 99 CG1 ILE A 8 14.688 6.330 -5.614 1.00 1.34 C ATOM 100 CG2 ILE A 8 13.112 5.714 -3.778 1.00 1.43 C ATOM 101 CD1 ILE A 8 13.617 6.955 -6.505 1.00 1.95 C ATOM 0 H ILE A 8 15.910 4.062 -6.125 1.00 0.47 H new ATOM 0 HA ILE A 8 15.675 5.023 -3.392 1.00 0.64 H new ATOM 0 HB ILE A 8 13.541 4.506 -5.506 1.00 0.73 H new ATOM 0 HG12 ILE A 8 15.088 7.077 -4.928 1.00 1.34 H new ATOM 0 HG13 ILE A 8 15.521 5.977 -6.222 1.00 1.34 H new ATOM 0 HG21 ILE A 8 12.315 6.270 -4.273 1.00 1.43 H new ATOM 0 HG22 ILE A 8 12.681 4.886 -3.214 1.00 1.43 H new ATOM 0 HG23 ILE A 8 13.648 6.376 -3.098 1.00 1.43 H new ATOM 0 HD11 ILE A 8 14.049 7.784 -7.066 1.00 1.95 H new ATOM 0 HD12 ILE A 8 13.239 6.205 -7.200 1.00 1.95 H new ATOM 0 HD13 ILE A 8 12.798 7.323 -5.886 1.00 1.95 H new ATOM 113 N SER A 9 14.513 2.063 -4.184 1.00 0.54 N ATOM 114 CA SER A 9 13.961 0.808 -3.595 1.00 0.58 C ATOM 115 C SER A 9 14.963 0.240 -2.588 1.00 0.57 C ATOM 116 O SER A 9 14.589 -0.342 -1.587 1.00 0.61 O ATOM 117 CB SER A 9 13.722 -0.212 -4.708 1.00 0.55 C ATOM 118 OG SER A 9 12.740 -1.149 -4.284 1.00 1.30 O ATOM 0 H SER A 9 14.787 1.994 -5.164 1.00 0.54 H new ATOM 0 HA SER A 9 13.019 1.022 -3.091 1.00 0.58 H new ATOM 0 HB2 SER A 9 13.391 0.293 -5.615 1.00 0.55 H new ATOM 0 HB3 SER A 9 14.652 -0.727 -4.951 1.00 0.55 H new ATOM 0 HG SER A 9 12.583 -1.804 -4.996 1.00 1.30 H new ATOM 124 N THR A 10 16.234 0.409 -2.849 1.00 0.60 N ATOM 125 CA THR A 10 17.274 -0.114 -1.916 1.00 0.66 C ATOM 126 C THR A 10 17.401 0.821 -0.710 1.00 0.74 C ATOM 127 O THR A 10 17.786 0.405 0.366 1.00 0.78 O ATOM 128 CB THR A 10 18.617 -0.192 -2.645 1.00 0.69 C ATOM 129 OG1 THR A 10 18.404 -0.645 -3.974 1.00 1.19 O ATOM 130 CG2 THR A 10 19.541 -1.167 -1.915 1.00 1.34 C ATOM 0 H THR A 10 16.597 0.889 -3.673 1.00 0.60 H new ATOM 0 HA THR A 10 16.986 -1.108 -1.573 1.00 0.66 H new ATOM 0 HB THR A 10 19.078 0.795 -2.665 1.00 0.69 H new ATOM 0 HG1 THR A 10 18.381 0.123 -4.582 1.00 1.19 H new ATOM 0 HG21 THR A 10 20.497 -1.221 -2.436 1.00 1.34 H new ATOM 0 HG22 THR A 10 19.703 -0.820 -0.894 1.00 1.34 H new ATOM 0 HG23 THR A 10 19.083 -2.156 -1.894 1.00 1.34 H new ATOM 138 N ALA A 11 17.079 2.080 -0.881 1.00 0.79 N ATOM 139 CA ALA A 11 17.179 3.044 0.254 1.00 0.90 C ATOM 140 C ALA A 11 16.071 2.752 1.268 1.00 0.89 C ATOM 141 O ALA A 11 16.308 2.706 2.461 1.00 0.90 O ATOM 142 CB ALA A 11 17.024 4.472 -0.273 1.00 1.02 C ATOM 0 H ALA A 11 16.751 2.480 -1.760 1.00 0.79 H new ATOM 0 HA ALA A 11 18.151 2.939 0.736 1.00 0.90 H new ATOM 0 HB1 ALA A 11 17.097 5.176 0.556 1.00 1.02 H new ATOM 0 HB2 ALA A 11 17.812 4.680 -0.996 1.00 1.02 H new ATOM 0 HB3 ALA A 11 16.052 4.579 -0.755 1.00 1.02 H new ATOM 148 N VAL A 12 14.865 2.551 0.801 1.00 0.92 N ATOM 149 CA VAL A 12 13.735 2.256 1.730 1.00 0.95 C ATOM 150 C VAL A 12 13.951 0.882 2.368 1.00 0.82 C ATOM 151 O VAL A 12 13.812 0.714 3.565 1.00 0.73 O ATOM 152 CB VAL A 12 12.419 2.258 0.950 1.00 1.08 C ATOM 153 CG1 VAL A 12 11.246 2.083 1.919 1.00 1.37 C ATOM 154 CG2 VAL A 12 12.269 3.586 0.202 1.00 1.29 C ATOM 0 H VAL A 12 14.615 2.579 -0.187 1.00 0.92 H new ATOM 0 HA VAL A 12 13.693 3.017 2.509 1.00 0.95 H new ATOM 0 HB VAL A 12 12.423 1.436 0.234 1.00 1.08 H new ATOM 0 HG11 VAL A 12 10.310 2.085 1.361 1.00 1.37 H new ATOM 0 HG12 VAL A 12 11.350 1.137 2.450 1.00 1.37 H new ATOM 0 HG13 VAL A 12 11.242 2.903 2.637 1.00 1.37 H new ATOM 0 HG21 VAL A 12 11.331 3.587 -0.354 1.00 1.29 H new ATOM 0 HG22 VAL A 12 12.268 4.408 0.917 1.00 1.29 H new ATOM 0 HG23 VAL A 12 13.101 3.709 -0.491 1.00 1.29 H new ATOM 164 N GLN A 13 14.292 -0.099 1.573 1.00 0.87 N ATOM 165 CA GLN A 13 14.525 -1.469 2.118 1.00 0.79 C ATOM 166 C GLN A 13 15.764 -1.463 3.025 1.00 0.62 C ATOM 167 O GLN A 13 15.926 -2.328 3.865 1.00 0.52 O ATOM 168 CB GLN A 13 14.737 -2.447 0.951 1.00 0.90 C ATOM 169 CG GLN A 13 13.700 -3.573 1.019 1.00 1.28 C ATOM 170 CD GLN A 13 14.101 -4.693 0.058 1.00 1.85 C ATOM 171 OE1 GLN A 13 15.234 -5.133 0.058 1.00 2.53 O ATOM 172 NE2 GLN A 13 13.214 -5.177 -0.768 1.00 2.42 N ATOM 0 H GLN A 13 14.420 -0.009 0.565 1.00 0.87 H new ATOM 0 HA GLN A 13 13.660 -1.782 2.703 1.00 0.79 H new ATOM 0 HB2 GLN A 13 14.651 -1.918 0.002 1.00 0.90 H new ATOM 0 HB3 GLN A 13 15.743 -2.864 0.993 1.00 0.90 H new ATOM 0 HG2 GLN A 13 13.632 -3.959 2.036 1.00 1.28 H new ATOM 0 HG3 GLN A 13 12.714 -3.190 0.757 1.00 1.28 H new ATOM 0 HE21 GLN A 13 12.263 -4.808 -0.769 1.00 2.42 H new ATOM 0 HE22 GLN A 13 13.472 -5.924 -1.413 1.00 2.42 H new ATOM 181 N GLY A 14 16.639 -0.499 2.861 1.00 0.68 N ATOM 182 CA GLY A 14 17.865 -0.441 3.710 1.00 0.62 C ATOM 183 C GLY A 14 17.500 0.069 5.106 1.00 0.50 C ATOM 184 O GLY A 14 17.946 -0.464 6.105 1.00 0.43 O ATOM 0 H GLY A 14 16.554 0.250 2.174 1.00 0.68 H new ATOM 0 HA2 GLY A 14 18.318 -1.430 3.780 1.00 0.62 H new ATOM 0 HA3 GLY A 14 18.605 0.217 3.254 1.00 0.62 H new ATOM 188 N ILE A 15 16.689 1.094 5.180 1.00 0.57 N ATOM 189 CA ILE A 15 16.288 1.641 6.509 1.00 0.53 C ATOM 190 C ILE A 15 15.426 0.606 7.235 1.00 0.37 C ATOM 191 O ILE A 15 15.465 0.492 8.446 1.00 0.36 O ATOM 192 CB ILE A 15 15.489 2.934 6.316 1.00 0.72 C ATOM 193 CG1 ILE A 15 16.321 3.926 5.491 1.00 1.33 C ATOM 194 CG2 ILE A 15 15.156 3.552 7.683 1.00 1.32 C ATOM 195 CD1 ILE A 15 15.447 5.110 5.060 1.00 1.71 C ATOM 0 H ILE A 15 16.287 1.575 4.375 1.00 0.57 H new ATOM 0 HA ILE A 15 17.178 1.858 7.100 1.00 0.53 H new ATOM 0 HB ILE A 15 14.560 2.710 5.791 1.00 0.72 H new ATOM 0 HG12 ILE A 15 17.166 4.282 6.080 1.00 1.33 H new ATOM 0 HG13 ILE A 15 16.732 3.427 4.613 1.00 1.33 H new ATOM 0 HG21 ILE A 15 14.588 4.471 7.538 1.00 1.32 H new ATOM 0 HG22 ILE A 15 14.563 2.847 8.266 1.00 1.32 H new ATOM 0 HG23 ILE A 15 16.080 3.777 8.215 1.00 1.32 H new ATOM 0 HD11 ILE A 15 16.044 5.809 4.475 1.00 1.71 H new ATOM 0 HD12 ILE A 15 14.616 4.748 4.454 1.00 1.71 H new ATOM 0 HD13 ILE A 15 15.058 5.616 5.944 1.00 1.71 H new ATOM 207 N LEU A 16 14.655 -0.153 6.498 1.00 0.43 N ATOM 208 CA LEU A 16 13.791 -1.193 7.129 1.00 0.43 C ATOM 209 C LEU A 16 14.670 -2.357 7.593 1.00 0.34 C ATOM 210 O LEU A 16 14.383 -3.013 8.577 1.00 0.45 O ATOM 211 CB LEU A 16 12.774 -1.699 6.100 1.00 0.62 C ATOM 212 CG LEU A 16 11.422 -1.020 6.331 1.00 0.94 C ATOM 213 CD1 LEU A 16 10.714 -0.823 4.989 1.00 1.66 C ATOM 214 CD2 LEU A 16 10.558 -1.902 7.235 1.00 1.62 C ATOM 0 H LEU A 16 14.588 -0.096 5.482 1.00 0.43 H new ATOM 0 HA LEU A 16 13.263 -0.768 7.983 1.00 0.43 H new ATOM 0 HB2 LEU A 16 13.129 -1.490 5.091 1.00 0.62 H new ATOM 0 HB3 LEU A 16 12.667 -2.781 6.182 1.00 0.62 H new ATOM 0 HG LEU A 16 11.578 -0.052 6.806 1.00 0.94 H new ATOM 0 HD11 LEU A 16 9.751 -0.339 5.153 1.00 1.66 H new ATOM 0 HD12 LEU A 16 11.329 -0.197 4.342 1.00 1.66 H new ATOM 0 HD13 LEU A 16 10.557 -1.792 4.515 1.00 1.66 H new ATOM 0 HD21 LEU A 16 9.595 -1.420 7.401 1.00 1.62 H new ATOM 0 HD22 LEU A 16 10.402 -2.870 6.758 1.00 1.62 H new ATOM 0 HD23 LEU A 16 11.061 -2.046 8.191 1.00 1.62 H new ATOM 226 N PHE A 17 15.738 -2.616 6.883 1.00 0.35 N ATOM 227 CA PHE A 17 16.649 -3.735 7.260 1.00 0.49 C ATOM 228 C PHE A 17 17.386 -3.390 8.556 1.00 0.59 C ATOM 229 O PHE A 17 17.749 -4.263 9.322 1.00 0.87 O ATOM 230 CB PHE A 17 17.669 -3.951 6.141 1.00 0.65 C ATOM 231 CG PHE A 17 18.059 -5.407 6.087 1.00 0.91 C ATOM 232 CD1 PHE A 17 19.106 -5.881 6.887 1.00 1.63 C ATOM 233 CD2 PHE A 17 17.376 -6.283 5.235 1.00 1.62 C ATOM 234 CE1 PHE A 17 19.469 -7.232 6.834 1.00 1.86 C ATOM 235 CE2 PHE A 17 17.740 -7.633 5.183 1.00 1.97 C ATOM 236 CZ PHE A 17 18.786 -8.108 5.983 1.00 1.70 C ATOM 0 H PHE A 17 16.019 -2.095 6.052 1.00 0.35 H new ATOM 0 HA PHE A 17 16.064 -4.643 7.410 1.00 0.49 H new ATOM 0 HB2 PHE A 17 17.246 -3.641 5.185 1.00 0.65 H new ATOM 0 HB3 PHE A 17 18.551 -3.334 6.315 1.00 0.65 H new ATOM 0 HD1 PHE A 17 19.633 -5.205 7.544 1.00 1.63 H new ATOM 0 HD2 PHE A 17 16.569 -5.917 4.618 1.00 1.62 H new ATOM 0 HE1 PHE A 17 20.277 -7.598 7.450 1.00 1.86 H new ATOM 0 HE2 PHE A 17 17.214 -8.309 4.525 1.00 1.97 H new ATOM 0 HZ PHE A 17 19.066 -9.150 5.943 1.00 1.70 H new ATOM 246 N ALA A 18 17.617 -2.125 8.800 1.00 0.53 N ATOM 247 CA ALA A 18 18.339 -1.716 10.041 1.00 0.76 C ATOM 248 C ALA A 18 17.401 -1.825 11.246 1.00 0.79 C ATOM 249 O ALA A 18 17.815 -2.180 12.333 1.00 1.04 O ATOM 250 CB ALA A 18 18.816 -0.269 9.898 1.00 0.85 C ATOM 0 H ALA A 18 17.336 -1.357 8.191 1.00 0.53 H new ATOM 0 HA ALA A 18 19.196 -2.372 10.191 1.00 0.76 H new ATOM 0 HB1 ALA A 18 19.343 0.031 10.803 1.00 0.85 H new ATOM 0 HB2 ALA A 18 19.488 -0.190 9.043 1.00 0.85 H new ATOM 0 HB3 ALA A 18 17.957 0.384 9.745 1.00 0.85 H new ATOM 256 N LEU A 19 16.142 -1.516 11.060 1.00 0.68 N ATOM 257 CA LEU A 19 15.171 -1.593 12.191 1.00 0.91 C ATOM 258 C LEU A 19 14.956 -3.058 12.590 1.00 1.04 C ATOM 259 O LEU A 19 15.182 -3.439 13.723 1.00 1.34 O ATOM 260 CB LEU A 19 13.833 -0.968 11.757 1.00 0.97 C ATOM 261 CG LEU A 19 13.516 0.272 12.610 1.00 1.38 C ATOM 262 CD1 LEU A 19 13.434 -0.117 14.090 1.00 2.01 C ATOM 263 CD2 LEU A 19 14.613 1.324 12.420 1.00 2.03 C ATOM 0 H LEU A 19 15.745 -1.213 10.171 1.00 0.68 H new ATOM 0 HA LEU A 19 15.565 -1.046 13.047 1.00 0.91 H new ATOM 0 HB2 LEU A 19 13.879 -0.690 10.704 1.00 0.97 H new ATOM 0 HB3 LEU A 19 13.033 -1.701 11.859 1.00 0.97 H new ATOM 0 HG LEU A 19 12.558 0.684 12.293 1.00 1.38 H new ATOM 0 HD11 LEU A 19 13.209 0.767 14.687 1.00 2.01 H new ATOM 0 HD12 LEU A 19 12.647 -0.858 14.228 1.00 2.01 H new ATOM 0 HD13 LEU A 19 14.388 -0.537 14.409 1.00 2.01 H new ATOM 0 HD21 LEU A 19 14.385 2.201 13.026 1.00 2.03 H new ATOM 0 HD22 LEU A 19 15.572 0.909 12.729 1.00 2.03 H new ATOM 0 HD23 LEU A 19 14.663 1.612 11.370 1.00 2.03 H new ATOM 275 N LEU A 20 14.513 -3.875 11.668 1.00 0.94 N ATOM 276 CA LEU A 20 14.272 -5.315 11.988 1.00 1.14 C ATOM 277 C LEU A 20 15.593 -6.101 11.992 1.00 1.49 C ATOM 278 O LEU A 20 15.608 -7.279 12.296 1.00 1.97 O ATOM 279 CB LEU A 20 13.329 -5.915 10.943 1.00 1.19 C ATOM 280 CG LEU A 20 11.887 -5.525 11.273 1.00 1.29 C ATOM 281 CD1 LEU A 20 11.061 -5.489 9.986 1.00 2.00 C ATOM 282 CD2 LEU A 20 11.286 -6.554 12.234 1.00 1.81 C ATOM 0 H LEU A 20 14.307 -3.606 10.706 1.00 0.94 H new ATOM 0 HA LEU A 20 13.824 -5.381 12.979 1.00 1.14 H new ATOM 0 HB2 LEU A 20 13.595 -5.556 9.949 1.00 1.19 H new ATOM 0 HB3 LEU A 20 13.429 -7.000 10.928 1.00 1.19 H new ATOM 0 HG LEU A 20 11.876 -4.541 11.741 1.00 1.29 H new ATOM 0 HD11 LEU A 20 10.033 -5.211 10.221 1.00 2.00 H new ATOM 0 HD12 LEU A 20 11.487 -4.757 9.300 1.00 2.00 H new ATOM 0 HD13 LEU A 20 11.073 -6.474 9.518 1.00 2.00 H new ATOM 0 HD21 LEU A 20 10.259 -6.276 12.469 1.00 1.81 H new ATOM 0 HD22 LEU A 20 11.298 -7.539 11.767 1.00 1.81 H new ATOM 0 HD23 LEU A 20 11.873 -6.581 13.152 1.00 1.81 H new ATOM 294 N GLY A 21 16.699 -5.471 11.662 1.00 1.44 N ATOM 295 CA GLY A 21 18.003 -6.202 11.658 1.00 1.92 C ATOM 296 C GLY A 21 18.821 -5.830 12.901 1.00 2.35 C ATOM 297 O GLY A 21 20.023 -6.015 12.934 1.00 2.96 O ATOM 0 H GLY A 21 16.752 -4.487 11.397 1.00 1.44 H new ATOM 0 HA2 GLY A 21 17.826 -7.277 11.639 1.00 1.92 H new ATOM 0 HA3 GLY A 21 18.564 -5.955 10.757 1.00 1.92 H new ATOM 301 N ALA A 22 18.183 -5.309 13.923 1.00 2.71 N ATOM 302 CA ALA A 22 18.927 -4.929 15.159 1.00 3.84 C ATOM 303 C ALA A 22 19.060 -6.151 16.070 1.00 4.54 C ATOM 304 O ALA A 22 18.162 -6.466 16.826 1.00 4.82 O ATOM 305 CB ALA A 22 18.164 -3.827 15.895 1.00 4.58 C ATOM 0 H ALA A 22 17.179 -5.132 13.951 1.00 2.71 H new ATOM 0 HA ALA A 22 19.919 -4.567 14.889 1.00 3.84 H new ATOM 0 HB1 ALA A 22 18.707 -3.549 16.798 1.00 4.58 H new ATOM 0 HB2 ALA A 22 18.068 -2.956 15.247 1.00 4.58 H new ATOM 0 HB3 ALA A 22 17.172 -4.189 16.165 1.00 4.58 H new HETATM 311 N NH2 A 23 20.153 -6.861 16.029 1.00 5.29 N TER 314 NH2 A 23 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 303 311 CONECT 311 303 312 313 CONECT 312 311 CONECT 313 311 END