USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 161 hydrogens (5 hets) HEADER ANION TRANSPORT 03-AUG-94 1BTQ 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 KEYWDS ANION TRANSPORT EXPDTA SOLUTION NMR AUTHOR A.R.GARGARO,G.B.BLOOMBERG,C.E.DEMPSEY,M.MURRAY,M.J.A.TANNER REVDAT 3 24-FEB-09 1BTQ 1 VERSN REVDAT 2 01-APR-03 1BTQ 1 JRNL REVDAT 1 30-NOV-94 1BTQ 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 1BTQ 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: 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 PHE A 20 33.33 -98.97 REMARK 500 REMARK 500 REMARK: NULL 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 22 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1BTR RELATED DB: PDB DBREF 1BTQ A 2 21 UNP P02730 B3AT_HUMAN 405 424 SEQRES 1 A 22 ACE VAL LEU ALA ALA VAL ILE PHE ILE TYR PHE ALA ALA SEQRES 2 A 22 LEU SER PRO ALA ILE THR PHE GLY NH2 HET ACE A 1 6 HET NH2 A 22 3 HETNAM ACE ACETYL GROUP HETNAM NH2 AMINO GROUP FORMUL 1 ACE C2 H4 O FORMUL 1 NH2 H2 N HELIX 1 H1 VAL A 2 THR A 19 1 18 LINK C ACE A 1 N VAL A 2 1555 1555 1.31 LINK C GLY A 21 N NH2 A 22 1555 1555 1.31 SITE *** AC2 2 THR A 19 GLY A 21 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 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 73:sc= 0.657 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 21.872 5.403 13.362 1.00 1.17 C HETATM 2 O ACE A 1 21.789 5.707 12.187 1.00 1.14 O HETATM 3 CH3 ACE A 1 21.227 6.266 14.448 1.00 1.53 C HETATM 0 H1 ACE A 1 20.495 5.673 14.996 1.00 1.53 H new HETATM 0 H2 ACE A 1 21.995 6.620 15.135 1.00 1.53 H new HETATM 0 H3 ACE A 1 20.731 7.120 13.987 1.00 1.53 H new ATOM 7 N VAL A 2 22.513 4.330 13.749 1.00 1.07 N ATOM 8 CA VAL A 2 23.168 3.440 12.747 1.00 0.90 C ATOM 9 C VAL A 2 22.109 2.561 12.078 1.00 0.68 C ATOM 10 O VAL A 2 22.174 2.291 10.893 1.00 0.60 O ATOM 11 CB VAL A 2 24.198 2.550 13.447 1.00 1.16 C ATOM 12 CG1 VAL A 2 24.987 1.761 12.401 1.00 1.71 C ATOM 13 CG2 VAL A 2 25.161 3.422 14.257 1.00 1.57 C ATOM 0 H VAL A 2 22.611 4.032 14.720 1.00 1.07 H new ATOM 0 HA VAL A 2 23.667 4.049 11.993 1.00 0.90 H new ATOM 0 HB VAL A 2 23.684 1.858 14.114 1.00 1.16 H new ATOM 0 HG11 VAL A 2 25.720 1.127 12.900 1.00 1.71 H new ATOM 0 HG12 VAL A 2 24.304 1.139 11.823 1.00 1.71 H new ATOM 0 HG13 VAL A 2 25.500 2.453 11.734 1.00 1.71 H new ATOM 0 HG21 VAL A 2 25.894 2.788 14.755 1.00 1.57 H new ATOM 0 HG22 VAL A 2 25.674 4.114 13.589 1.00 1.57 H new ATOM 0 HG23 VAL A 2 24.601 3.985 15.004 1.00 1.57 H new ATOM 23 N LEU A 3 21.137 2.112 12.831 1.00 0.69 N ATOM 24 CA LEU A 3 20.069 1.247 12.251 1.00 0.64 C ATOM 25 C LEU A 3 19.251 2.055 11.238 1.00 0.52 C ATOM 26 O LEU A 3 18.854 1.550 10.206 1.00 0.48 O ATOM 27 CB LEU A 3 19.152 0.746 13.379 1.00 0.83 C ATOM 28 CG LEU A 3 19.095 -0.785 13.364 1.00 1.18 C ATOM 29 CD1 LEU A 3 20.148 -1.345 14.322 1.00 1.79 C ATOM 30 CD2 LEU A 3 17.706 -1.248 13.810 1.00 2.01 C ATOM 0 H LEU A 3 21.038 2.309 13.827 1.00 0.69 H new ATOM 0 HA LEU A 3 20.522 0.393 11.747 1.00 0.64 H new ATOM 0 HB2 LEU A 3 19.522 1.095 14.343 1.00 0.83 H new ATOM 0 HB3 LEU A 3 18.150 1.157 13.255 1.00 0.83 H new ATOM 0 HG LEU A 3 19.293 -1.145 12.354 1.00 1.18 H new ATOM 0 HD11 LEU A 3 20.107 -2.434 14.311 1.00 1.79 H new ATOM 0 HD12 LEU A 3 21.138 -1.016 14.007 1.00 1.79 H new ATOM 0 HD13 LEU A 3 19.950 -0.985 15.331 1.00 1.79 H new ATOM 0 HD21 LEU A 3 17.665 -2.337 13.800 1.00 2.01 H new ATOM 0 HD22 LEU A 3 17.509 -0.887 14.819 1.00 2.01 H new ATOM 0 HD23 LEU A 3 16.954 -0.850 13.129 1.00 2.01 H new ATOM 42 N ALA A 4 18.998 3.307 11.529 1.00 0.60 N ATOM 43 CA ALA A 4 18.202 4.164 10.594 1.00 0.66 C ATOM 44 C ALA A 4 18.866 4.194 9.215 1.00 0.51 C ATOM 45 O ALA A 4 18.232 3.966 8.203 1.00 0.47 O ATOM 46 CB ALA A 4 18.142 5.587 11.147 1.00 0.89 C ATOM 0 H ALA A 4 19.310 3.776 12.379 1.00 0.60 H new ATOM 0 HA ALA A 4 17.197 3.753 10.501 1.00 0.66 H new ATOM 0 HB1 ALA A 4 17.564 6.216 10.470 1.00 0.89 H new ATOM 0 HB2 ALA A 4 17.667 5.576 12.128 1.00 0.89 H new ATOM 0 HB3 ALA A 4 19.153 5.985 11.238 1.00 0.89 H new ATOM 52 N ALA A 5 20.140 4.482 9.175 1.00 0.53 N ATOM 53 CA ALA A 5 20.877 4.542 7.872 1.00 0.53 C ATOM 54 C ALA A 5 20.672 3.247 7.078 1.00 0.34 C ATOM 55 O ALA A 5 20.335 3.270 5.911 1.00 0.34 O ATOM 56 CB ALA A 5 22.368 4.718 8.151 1.00 0.71 C ATOM 0 H ALA A 5 20.710 4.681 9.997 1.00 0.53 H new ATOM 0 HA ALA A 5 20.495 5.381 7.290 1.00 0.53 H new ATOM 0 HB1 ALA A 5 22.912 4.763 7.207 1.00 0.71 H new ATOM 0 HB2 ALA A 5 22.528 5.642 8.706 1.00 0.71 H new ATOM 0 HB3 ALA A 5 22.730 3.875 8.739 1.00 0.71 H new ATOM 62 N VAL A 6 20.888 2.121 7.707 1.00 0.31 N ATOM 63 CA VAL A 6 20.725 0.807 7.005 1.00 0.39 C ATOM 64 C VAL A 6 19.332 0.702 6.367 1.00 0.34 C ATOM 65 O VAL A 6 19.180 0.165 5.286 1.00 0.45 O ATOM 66 CB VAL A 6 20.907 -0.331 8.013 1.00 0.54 C ATOM 67 CG1 VAL A 6 20.912 -1.672 7.276 1.00 0.77 C ATOM 68 CG2 VAL A 6 22.237 -0.154 8.750 1.00 0.66 C ATOM 0 H VAL A 6 21.173 2.052 8.684 1.00 0.31 H new ATOM 0 HA VAL A 6 21.476 0.735 6.218 1.00 0.39 H new ATOM 0 HB VAL A 6 20.087 -0.312 8.730 1.00 0.54 H new ATOM 0 HG11 VAL A 6 21.042 -2.481 7.994 1.00 0.77 H new ATOM 0 HG12 VAL A 6 19.966 -1.802 6.750 1.00 0.77 H new ATOM 0 HG13 VAL A 6 21.732 -1.689 6.558 1.00 0.77 H new ATOM 0 HG21 VAL A 6 22.366 -0.964 9.467 1.00 0.66 H new ATOM 0 HG22 VAL A 6 23.056 -0.172 8.031 1.00 0.66 H new ATOM 0 HG23 VAL A 6 22.237 0.800 9.277 1.00 0.66 H new ATOM 78 N ILE A 7 18.319 1.205 7.027 1.00 0.36 N ATOM 79 CA ILE A 7 16.938 1.129 6.459 1.00 0.53 C ATOM 80 C ILE A 7 16.829 2.064 5.249 1.00 0.48 C ATOM 81 O ILE A 7 16.113 1.786 4.305 1.00 0.59 O ATOM 82 CB ILE A 7 15.920 1.546 7.531 1.00 0.69 C ATOM 83 CG1 ILE A 7 16.069 0.640 8.765 1.00 0.75 C ATOM 84 CG2 ILE A 7 14.495 1.429 6.974 1.00 0.91 C ATOM 85 CD1 ILE A 7 15.798 -0.823 8.392 1.00 1.59 C ATOM 0 H ILE A 7 18.389 1.665 7.935 1.00 0.36 H new ATOM 0 HA ILE A 7 16.730 0.107 6.143 1.00 0.53 H new ATOM 0 HB ILE A 7 16.107 2.581 7.817 1.00 0.69 H new ATOM 0 HG12 ILE A 7 17.074 0.737 9.176 1.00 0.75 H new ATOM 0 HG13 ILE A 7 15.375 0.958 9.543 1.00 0.75 H new ATOM 0 HG21 ILE A 7 13.779 1.726 7.740 1.00 0.91 H new ATOM 0 HG22 ILE A 7 14.389 2.080 6.106 1.00 0.91 H new ATOM 0 HG23 ILE A 7 14.303 0.397 6.679 1.00 0.91 H new ATOM 0 HD11 ILE A 7 15.908 -1.450 9.277 1.00 1.59 H new ATOM 0 HD12 ILE A 7 14.784 -0.918 8.004 1.00 1.59 H new ATOM 0 HD13 ILE A 7 16.510 -1.142 7.630 1.00 1.59 H new ATOM 97 N PHE A 8 17.531 3.168 5.273 1.00 0.41 N ATOM 98 CA PHE A 8 17.470 4.126 4.130 1.00 0.47 C ATOM 99 C PHE A 8 18.075 3.472 2.883 1.00 0.42 C ATOM 100 O PHE A 8 17.590 3.652 1.782 1.00 0.50 O ATOM 101 CB PHE A 8 18.258 5.396 4.487 1.00 0.56 C ATOM 102 CG PHE A 8 17.412 6.620 4.213 1.00 0.90 C ATOM 103 CD1 PHE A 8 16.516 7.081 5.185 1.00 1.43 C ATOM 104 CD2 PHE A 8 17.524 7.290 2.989 1.00 1.79 C ATOM 105 CE1 PHE A 8 15.731 8.213 4.932 1.00 1.78 C ATOM 106 CE2 PHE A 8 16.740 8.422 2.737 1.00 2.24 C ATOM 107 CZ PHE A 8 15.843 8.883 3.709 1.00 1.93 C ATOM 0 H PHE A 8 18.145 3.447 6.038 1.00 0.41 H new ATOM 0 HA PHE A 8 16.432 4.391 3.928 1.00 0.47 H new ATOM 0 HB2 PHE A 8 18.548 5.371 5.537 1.00 0.56 H new ATOM 0 HB3 PHE A 8 19.177 5.440 3.903 1.00 0.56 H new ATOM 0 HD1 PHE A 8 16.430 6.564 6.129 1.00 1.43 H new ATOM 0 HD2 PHE A 8 18.215 6.934 2.239 1.00 1.79 H new ATOM 0 HE1 PHE A 8 15.039 8.569 5.681 1.00 1.78 H new ATOM 0 HE2 PHE A 8 16.827 8.940 1.793 1.00 2.24 H new ATOM 0 HZ PHE A 8 15.238 9.756 3.514 1.00 1.93 H new ATOM 117 N ILE A 9 19.129 2.715 3.052 1.00 0.38 N ATOM 118 CA ILE A 9 19.772 2.044 1.884 1.00 0.48 C ATOM 119 C ILE A 9 18.915 0.856 1.443 1.00 0.52 C ATOM 120 O ILE A 9 18.894 0.494 0.281 1.00 0.60 O ATOM 121 CB ILE A 9 21.164 1.548 2.282 1.00 0.58 C ATOM 122 CG1 ILE A 9 21.970 2.709 2.873 1.00 0.61 C ATOM 123 CG2 ILE A 9 21.886 1.005 1.048 1.00 0.74 C ATOM 124 CD1 ILE A 9 23.277 2.176 3.462 1.00 1.28 C ATOM 0 H ILE A 9 19.573 2.533 3.952 1.00 0.38 H new ATOM 0 HA ILE A 9 19.861 2.754 1.062 1.00 0.48 H new ATOM 0 HB ILE A 9 21.067 0.756 3.024 1.00 0.58 H new ATOM 0 HG12 ILE A 9 22.182 3.449 2.101 1.00 0.61 H new ATOM 0 HG13 ILE A 9 21.389 3.212 3.646 1.00 0.61 H new ATOM 0 HG21 ILE A 9 22.877 0.652 1.332 1.00 0.74 H new ATOM 0 HG22 ILE A 9 21.314 0.179 0.626 1.00 0.74 H new ATOM 0 HG23 ILE A 9 21.982 1.797 0.305 1.00 0.74 H new ATOM 0 HD11 ILE A 9 23.850 3.002 3.882 1.00 1.28 H new ATOM 0 HD12 ILE A 9 23.054 1.453 4.246 1.00 1.28 H new ATOM 0 HD13 ILE A 9 23.859 1.693 2.677 1.00 1.28 H new ATOM 136 N TYR A 10 18.207 0.249 2.362 1.00 0.53 N ATOM 137 CA TYR A 10 17.346 -0.917 2.005 1.00 0.67 C ATOM 138 C TYR A 10 16.252 -0.457 1.037 1.00 0.69 C ATOM 139 O TYR A 10 15.926 -1.141 0.085 1.00 0.78 O ATOM 140 CB TYR A 10 16.707 -1.486 3.280 1.00 0.72 C ATOM 141 CG TYR A 10 16.805 -2.994 3.274 1.00 1.00 C ATOM 142 CD1 TYR A 10 17.964 -3.621 3.745 1.00 1.64 C ATOM 143 CD2 TYR A 10 15.737 -3.764 2.797 1.00 1.74 C ATOM 144 CE1 TYR A 10 18.056 -5.018 3.741 1.00 1.94 C ATOM 145 CE2 TYR A 10 15.829 -5.161 2.792 1.00 2.05 C ATOM 146 CZ TYR A 10 16.989 -5.788 3.264 1.00 1.80 C ATOM 147 OH TYR A 10 17.079 -7.165 3.260 1.00 2.23 O ATOM 0 H TYR A 10 18.189 0.513 3.347 1.00 0.53 H new ATOM 0 HA TYR A 10 17.949 -1.691 1.529 1.00 0.67 H new ATOM 0 HB2 TYR A 10 17.209 -1.084 4.160 1.00 0.72 H new ATOM 0 HB3 TYR A 10 15.662 -1.181 3.341 1.00 0.72 H new ATOM 0 HD1 TYR A 10 18.788 -3.027 4.112 1.00 1.64 H new ATOM 0 HD2 TYR A 10 14.843 -3.280 2.433 1.00 1.74 H new ATOM 0 HE1 TYR A 10 18.950 -5.501 4.106 1.00 1.94 H new ATOM 0 HE2 TYR A 10 15.006 -5.755 2.424 1.00 2.05 H new ATOM 0 HH TYR A 10 16.252 -7.546 2.898 1.00 2.23 H new ATOM 157 N PHE A 11 15.688 0.699 1.276 1.00 0.63 N ATOM 158 CA PHE A 11 14.618 1.218 0.375 1.00 0.70 C ATOM 159 C PHE A 11 15.248 1.659 -0.948 1.00 0.66 C ATOM 160 O PHE A 11 14.656 1.528 -2.003 1.00 0.73 O ATOM 161 CB PHE A 11 13.927 2.415 1.047 1.00 0.70 C ATOM 162 CG PHE A 11 12.491 2.068 1.370 1.00 0.97 C ATOM 163 CD1 PHE A 11 11.513 2.138 0.370 1.00 1.62 C ATOM 164 CD2 PHE A 11 12.140 1.678 2.667 1.00 1.64 C ATOM 165 CE1 PHE A 11 10.184 1.816 0.668 1.00 1.95 C ATOM 166 CE2 PHE A 11 10.810 1.356 2.965 1.00 2.01 C ATOM 167 CZ PHE A 11 9.832 1.425 1.966 1.00 1.86 C ATOM 0 H PHE A 11 15.924 1.307 2.060 1.00 0.63 H new ATOM 0 HA PHE A 11 13.881 0.438 0.183 1.00 0.70 H new ATOM 0 HB2 PHE A 11 14.458 2.687 1.959 1.00 0.70 H new ATOM 0 HB3 PHE A 11 13.961 3.282 0.388 1.00 0.70 H new ATOM 0 HD1 PHE A 11 11.784 2.440 -0.631 1.00 1.62 H new ATOM 0 HD2 PHE A 11 12.894 1.625 3.438 1.00 1.64 H new ATOM 0 HE1 PHE A 11 9.430 1.869 -0.103 1.00 1.95 H new ATOM 0 HE2 PHE A 11 10.539 1.054 3.966 1.00 2.01 H new ATOM 0 HZ PHE A 11 8.806 1.177 2.196 1.00 1.86 H new ATOM 177 N ALA A 12 16.446 2.183 -0.894 1.00 0.57 N ATOM 178 CA ALA A 12 17.134 2.640 -2.139 1.00 0.59 C ATOM 179 C ALA A 12 17.295 1.462 -3.105 1.00 0.68 C ATOM 180 O ALA A 12 17.133 1.605 -4.302 1.00 0.72 O ATOM 181 CB ALA A 12 18.513 3.197 -1.781 1.00 0.58 C ATOM 0 H ALA A 12 16.980 2.315 -0.035 1.00 0.57 H new ATOM 0 HA ALA A 12 16.537 3.417 -2.616 1.00 0.59 H new ATOM 0 HB1 ALA A 12 19.017 3.531 -2.688 1.00 0.58 H new ATOM 0 HB2 ALA A 12 18.399 4.039 -1.098 1.00 0.58 H new ATOM 0 HB3 ALA A 12 19.107 2.419 -1.302 1.00 0.58 H new ATOM 187 N ALA A 13 17.609 0.300 -2.590 1.00 0.76 N ATOM 188 CA ALA A 13 17.779 -0.894 -3.470 1.00 0.89 C ATOM 189 C ALA A 13 16.404 -1.386 -3.927 1.00 0.89 C ATOM 190 O ALA A 13 16.240 -1.851 -5.038 1.00 0.96 O ATOM 191 CB ALA A 13 18.488 -2.005 -2.693 1.00 0.99 C ATOM 0 H ALA A 13 17.755 0.127 -1.595 1.00 0.76 H new ATOM 0 HA ALA A 13 18.377 -0.624 -4.340 1.00 0.89 H new ATOM 0 HB1 ALA A 13 18.612 -2.877 -3.336 1.00 0.99 H new ATOM 0 HB2 ALA A 13 19.466 -1.653 -2.366 1.00 0.99 H new ATOM 0 HB3 ALA A 13 17.891 -2.278 -1.823 1.00 0.99 H new ATOM 197 N LEU A 14 15.421 -1.301 -3.067 1.00 0.93 N ATOM 198 CA LEU A 14 14.051 -1.771 -3.433 1.00 1.00 C ATOM 199 C LEU A 14 13.284 -0.679 -4.200 1.00 0.80 C ATOM 200 O LEU A 14 12.154 -0.885 -4.602 1.00 0.73 O ATOM 201 CB LEU A 14 13.284 -2.110 -2.153 1.00 1.25 C ATOM 202 CG LEU A 14 13.512 -3.579 -1.794 1.00 1.69 C ATOM 203 CD1 LEU A 14 13.523 -3.738 -0.272 1.00 2.37 C ATOM 204 CD2 LEU A 14 12.385 -4.429 -2.386 1.00 2.35 C ATOM 0 H LEU A 14 15.509 -0.925 -2.123 1.00 0.93 H new ATOM 0 HA LEU A 14 14.141 -2.650 -4.072 1.00 1.00 H new ATOM 0 HB2 LEU A 14 13.617 -1.469 -1.337 1.00 1.25 H new ATOM 0 HB3 LEU A 14 12.220 -1.920 -2.293 1.00 1.25 H new ATOM 0 HG LEU A 14 14.469 -3.907 -2.200 1.00 1.69 H new ATOM 0 HD11 LEU A 14 13.686 -4.785 -0.017 1.00 2.37 H new ATOM 0 HD12 LEU A 14 14.325 -3.133 0.151 1.00 2.37 H new ATOM 0 HD13 LEU A 14 12.567 -3.410 0.135 1.00 2.37 H new ATOM 0 HD21 LEU A 14 12.547 -5.476 -2.131 1.00 2.35 H new ATOM 0 HD22 LEU A 14 11.429 -4.100 -1.979 1.00 2.35 H new ATOM 0 HD23 LEU A 14 12.376 -4.317 -3.470 1.00 2.35 H new ATOM 216 N SER A 15 13.873 0.481 -4.397 1.00 0.95 N ATOM 217 CA SER A 15 13.158 1.574 -5.124 1.00 0.92 C ATOM 218 C SER A 15 12.823 1.124 -6.555 1.00 0.62 C ATOM 219 O SER A 15 11.675 1.164 -6.952 1.00 0.59 O ATOM 220 CB SER A 15 14.041 2.826 -5.160 1.00 1.28 C ATOM 221 OG SER A 15 13.335 3.914 -4.579 1.00 1.80 O ATOM 0 H SER A 15 14.816 0.714 -4.085 1.00 0.95 H new ATOM 0 HA SER A 15 12.228 1.804 -4.604 1.00 0.92 H new ATOM 0 HB2 SER A 15 14.968 2.647 -4.616 1.00 1.28 H new ATOM 0 HB3 SER A 15 14.315 3.063 -6.188 1.00 1.28 H new ATOM 0 HG SER A 15 13.897 4.717 -4.599 1.00 1.80 H new ATOM 227 N PRO A 16 13.828 0.707 -7.293 1.00 0.73 N ATOM 228 CA PRO A 16 13.736 0.222 -8.710 1.00 0.93 C ATOM 229 C PRO A 16 13.159 -1.196 -8.742 1.00 0.87 C ATOM 230 O PRO A 16 12.559 -1.606 -9.718 1.00 1.17 O ATOM 231 CB PRO A 16 15.140 0.229 -9.299 1.00 1.33 C ATOM 232 CG PRO A 16 16.082 0.142 -8.118 1.00 1.33 C ATOM 233 CD PRO A 16 15.283 0.610 -6.902 1.00 1.03 C ATOM 0 HA PRO A 16 13.079 0.870 -9.291 1.00 0.93 H new ATOM 0 HB2 PRO A 16 15.284 -0.612 -9.977 1.00 1.33 H new ATOM 0 HB3 PRO A 16 15.318 1.137 -9.875 1.00 1.33 H new ATOM 0 HG2 PRO A 16 16.440 -0.878 -7.980 1.00 1.33 H new ATOM 0 HG3 PRO A 16 16.960 0.770 -8.273 1.00 1.33 H new ATOM 0 HD2 PRO A 16 15.407 -0.089 -6.075 1.00 1.03 H new ATOM 0 HD3 PRO A 16 15.648 1.578 -6.558 1.00 1.03 H new ATOM 241 N ALA A 17 13.333 -1.944 -7.681 1.00 0.66 N ATOM 242 CA ALA A 17 12.794 -3.335 -7.643 1.00 0.86 C ATOM 243 C ALA A 17 11.266 -3.294 -7.550 1.00 0.95 C ATOM 244 O ALA A 17 10.589 -4.212 -7.974 1.00 1.29 O ATOM 245 CB ALA A 17 13.360 -4.067 -6.424 1.00 0.84 C ATOM 0 H ALA A 17 13.826 -1.649 -6.838 1.00 0.66 H new ATOM 0 HA ALA A 17 13.086 -3.860 -8.552 1.00 0.86 H new ATOM 0 HB1 ALA A 17 12.967 -5.083 -6.395 1.00 0.84 H new ATOM 0 HB2 ALA A 17 14.447 -4.100 -6.492 1.00 0.84 H new ATOM 0 HB3 ALA A 17 13.069 -3.540 -5.515 1.00 0.84 H new ATOM 251 N ILE A 18 10.717 -2.239 -6.996 1.00 0.80 N ATOM 252 CA ILE A 18 9.232 -2.140 -6.871 1.00 1.16 C ATOM 253 C ILE A 18 8.666 -1.258 -7.993 1.00 1.27 C ATOM 254 O ILE A 18 7.498 -1.343 -8.321 1.00 1.76 O ATOM 255 CB ILE A 18 8.874 -1.532 -5.513 1.00 1.54 C ATOM 256 CG1 ILE A 18 9.541 -2.346 -4.401 1.00 2.12 C ATOM 257 CG2 ILE A 18 7.356 -1.561 -5.321 1.00 2.37 C ATOM 258 CD1 ILE A 18 9.421 -1.593 -3.075 1.00 2.92 C ATOM 0 H ILE A 18 11.236 -1.443 -6.625 1.00 0.80 H new ATOM 0 HA ILE A 18 8.800 -3.138 -6.951 1.00 1.16 H new ATOM 0 HB ILE A 18 9.225 -0.501 -5.474 1.00 1.54 H new ATOM 0 HG12 ILE A 18 9.069 -3.325 -4.319 1.00 2.12 H new ATOM 0 HG13 ILE A 18 10.590 -2.517 -4.641 1.00 2.12 H new ATOM 0 HG21 ILE A 18 7.103 -1.128 -4.353 1.00 2.37 H new ATOM 0 HG22 ILE A 18 6.878 -0.984 -6.113 1.00 2.37 H new ATOM 0 HG23 ILE A 18 7.004 -2.592 -5.360 1.00 2.37 H new ATOM 0 HD11 ILE A 18 9.896 -2.172 -2.283 1.00 2.92 H new ATOM 0 HD12 ILE A 18 9.913 -0.624 -3.161 1.00 2.92 H new ATOM 0 HD13 ILE A 18 8.368 -1.445 -2.835 1.00 2.92 H new ATOM 270 N THR A 19 9.479 -0.411 -8.582 1.00 1.12 N ATOM 271 CA THR A 19 8.982 0.476 -9.679 1.00 1.55 C ATOM 272 C THR A 19 8.421 -0.376 -10.823 1.00 2.13 C ATOM 273 O THR A 19 8.829 -1.504 -11.025 1.00 2.73 O ATOM 274 CB THR A 19 10.137 1.332 -10.206 1.00 1.41 C ATOM 275 OG1 THR A 19 10.773 1.989 -9.119 1.00 2.06 O ATOM 276 CG2 THR A 19 9.596 2.372 -11.188 1.00 2.02 C ATOM 0 H THR A 19 10.465 -0.297 -8.349 1.00 1.12 H new ATOM 0 HA THR A 19 8.194 1.121 -9.289 1.00 1.55 H new ATOM 0 HB THR A 19 10.859 0.694 -10.717 1.00 1.41 H new ATOM 0 HG1 THR A 19 11.296 1.339 -8.605 1.00 2.06 H new ATOM 0 HG21 THR A 19 10.419 2.981 -11.563 1.00 2.02 H new ATOM 0 HG22 THR A 19 9.110 1.866 -12.022 1.00 2.02 H new ATOM 0 HG23 THR A 19 8.874 3.011 -10.680 1.00 2.02 H new ATOM 284 N PHE A 20 7.488 0.160 -11.569 1.00 2.56 N ATOM 285 CA PHE A 20 6.893 -0.609 -12.702 1.00 3.30 C ATOM 286 C PHE A 20 7.557 -0.176 -14.012 1.00 3.86 C ATOM 287 O PHE A 20 6.932 -0.152 -15.055 1.00 4.56 O ATOM 288 CB PHE A 20 5.385 -0.331 -12.769 1.00 3.99 C ATOM 289 CG PHE A 20 4.636 -1.622 -13.010 1.00 4.41 C ATOM 290 CD1 PHE A 20 4.331 -2.465 -11.935 1.00 4.95 C ATOM 291 CD2 PHE A 20 4.248 -1.975 -14.308 1.00 4.83 C ATOM 292 CE1 PHE A 20 3.638 -3.660 -12.156 1.00 5.76 C ATOM 293 CE2 PHE A 20 3.554 -3.171 -14.530 1.00 5.67 C ATOM 294 CZ PHE A 20 3.249 -4.013 -13.454 1.00 6.08 C ATOM 0 H PHE A 20 7.112 1.100 -11.441 1.00 2.56 H new ATOM 0 HA PHE A 20 7.057 -1.676 -12.549 1.00 3.30 H new ATOM 0 HB2 PHE A 20 5.049 0.127 -11.839 1.00 3.99 H new ATOM 0 HB3 PHE A 20 5.172 0.378 -13.569 1.00 3.99 H new ATOM 0 HD1 PHE A 20 4.631 -2.193 -10.934 1.00 4.95 H new ATOM 0 HD2 PHE A 20 4.484 -1.325 -15.138 1.00 4.83 H new ATOM 0 HE1 PHE A 20 3.403 -4.310 -11.326 1.00 5.76 H new ATOM 0 HE2 PHE A 20 3.254 -3.444 -15.531 1.00 5.67 H new ATOM 0 HZ PHE A 20 2.713 -4.935 -13.625 1.00 6.08 H new ATOM 304 N GLY A 21 8.820 0.167 -13.961 1.00 3.90 N ATOM 305 CA GLY A 21 9.534 0.602 -15.197 1.00 4.98 C ATOM 306 C GLY A 21 10.140 1.989 -14.975 1.00 5.65 C ATOM 307 O GLY A 21 11.271 2.242 -15.339 1.00 6.03 O ATOM 0 H GLY A 21 9.387 0.164 -13.113 1.00 3.90 H new ATOM 0 HA2 GLY A 21 10.318 -0.113 -15.448 1.00 4.98 H new ATOM 0 HA3 GLY A 21 8.843 0.626 -16.040 1.00 4.98 H new HETATM 311 N NH2 A 22 9.427 2.909 -14.384 1.00 6.18 N TER 314 NH2 A 22 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 306 311 CONECT 311 306 312 313 CONECT 312 311 CONECT 313 311 END