USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 168 hydrogens (0 hets) HEADER MEMBRANE PROTEIN 08-DEC-00 1HO2 TITLE NMR STRUCTURE OF THE POTASSIUM CHANNEL FRAGMENT L45 IN TITLE 2 MICELLES COMPND MOL_ID: 1; COMPND 2 MOLECULE: VOLTAGE-GATED POTASSIUM CHANNEL PROTEIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: L45 SEGMENT OF THE SHAKER POTASSIUM CHANNEL SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: DROSOPHILA MELANOGASTER; SOURCE 3 ORGANISM_COMMON: FRUIT FLY; SOURCE 4 ORGANISM_TAXID: 7227 KEYWDS ALPHA-HELIX, AMPHIPATHIC, MEMBRANE PROTEIN EXPDTA SOLUTION NMR AUTHOR O.OHLENSCHLAGER,H.HOJO,R.RAMACHANDRAN,M.GORLACH,P.I.HARIS REVDAT 2 24-FEB-09 1HO2 1 VERSN REVDAT 1 05-JUN-02 1HO2 0 JRNL AUTH O.OHLENSCHLAGER,H.HOJO,R.RAMACHANDRAN,M.GORLACH, JRNL AUTH 2 P.I.HARIS JRNL TITL THREE-DIMENSIONAL STRUCTURE OF THE S4-S5 SEGMENT JRNL TITL 2 OF THE SHAKER POTASSIUM CHANNEL. JRNL REF BIOPHYS.J. V. 82 2995 2002 JRNL REFN ISSN 0006-3495 JRNL PMID 12023222 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DYANA 1.5 REMARK 3 AUTHORS : GUENTERT ET AL. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1HO2 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-DEC-00. REMARK 100 THE RCSB ID CODE IS RCSB012475. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 313 REMARK 210 PH : 4.7 REMARK 210 IONIC STRENGTH : 0 REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 2MM NA-L45 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY, TOCSY, NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ, 750 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DYANA 1.5 REMARK 210 METHOD USED : HYBRID DISTANCE GEOMETRY/ REMARK 210 SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : CLOSEST TO AVERAGE STRUCTURE REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR TECHNIQUES. 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 SER A 2 0.28 -67.57 REMARK 500 REMARK 500 REMARK: NULL DBREF 1HO2 A 1 20 UNP P08510 KCNAS_DROME 378 397 SEQRES 1 A 20 HIS SER LYS GLY LEU GLN ILE LEU GLY ARG THR LEU LYS SEQRES 2 A 20 ALA SER MET ARG GLU LEU GLY HELIX 1 1 SER A 2 GLU A 18 1 17 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 1 HIS : no HD1:sc= -0.111 X(o=-0.11,f=-0.11) USER MOD Single : A 1 HIS N :NH3+ -155:sc= 0.0399 (180deg=-0.19) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00736 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0.911 K(o=0.91,f=-5.5!) USER MOD Single : A 11 THR OG1 : rot 103:sc= 1.16 USER MOD Single : A 13 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0357) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -14.158 -3.531 2.544 1.00 0.00 N ATOM 2 CA HIS A 1 -13.732 -3.891 1.183 1.00 0.00 C ATOM 3 C HIS A 1 -12.232 -3.601 1.043 1.00 0.00 C ATOM 4 O HIS A 1 -11.483 -3.846 1.986 1.00 0.00 O ATOM 5 CB HIS A 1 -14.619 -3.195 0.133 1.00 0.00 C ATOM 6 CG HIS A 1 -16.089 -3.461 0.339 1.00 0.00 C ATOM 7 ND1 HIS A 1 -17.060 -2.518 0.606 1.00 0.00 N ATOM 8 CD2 HIS A 1 -16.694 -4.690 0.322 1.00 0.00 C ATOM 9 CE1 HIS A 1 -18.225 -3.174 0.755 1.00 0.00 C ATOM 10 NE2 HIS A 1 -18.045 -4.494 0.605 1.00 0.00 N ATOM 0 H1 HIS A 1 -15.002 -4.082 2.801 1.00 0.00 H new ATOM 0 H2 HIS A 1 -13.391 -3.740 3.215 1.00 0.00 H new ATOM 0 H3 HIS A 1 -14.382 -2.516 2.581 1.00 0.00 H new ATOM 0 HA HIS A 1 -13.867 -4.957 0.999 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -14.441 -2.120 0.169 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -14.329 -3.533 -0.862 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -16.213 -5.637 0.125 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -19.174 -2.703 0.966 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -18.760 -5.217 0.683 1.00 0.00 H new ATOM 20 N SER A 2 -11.782 -3.085 -0.102 1.00 0.00 N ATOM 21 CA SER A 2 -10.419 -3.187 -0.616 1.00 0.00 C ATOM 22 C SER A 2 -9.328 -2.447 0.158 1.00 0.00 C ATOM 23 O SER A 2 -8.155 -2.572 -0.194 1.00 0.00 O ATOM 24 CB SER A 2 -10.413 -2.706 -2.063 1.00 0.00 C ATOM 25 OG SER A 2 -11.580 -3.149 -2.737 1.00 0.00 O ATOM 0 H SER A 2 -12.392 -2.558 -0.727 1.00 0.00 H new ATOM 0 HA SER A 2 -10.158 -4.240 -0.506 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.361 -1.618 -2.091 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.526 -3.081 -2.574 1.00 0.00 H new ATOM 0 HG SER A 2 -11.563 -2.831 -3.664 1.00 0.00 H new ATOM 31 N LYS A 3 -9.665 -1.758 1.253 1.00 0.00 N ATOM 32 CA LYS A 3 -8.685 -1.266 2.229 1.00 0.00 C ATOM 33 C LYS A 3 -7.728 -2.390 2.655 1.00 0.00 C ATOM 34 O LYS A 3 -6.558 -2.128 2.936 1.00 0.00 O ATOM 35 CB LYS A 3 -9.392 -0.690 3.468 1.00 0.00 C ATOM 36 CG LYS A 3 -10.192 0.588 3.163 1.00 0.00 C ATOM 37 CD LYS A 3 -10.916 1.146 4.399 1.00 0.00 C ATOM 38 CE LYS A 3 -9.939 1.685 5.453 1.00 0.00 C ATOM 39 NZ LYS A 3 -10.651 2.269 6.608 1.00 0.00 N ATOM 0 H LYS A 3 -10.629 -1.524 1.489 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.108 -0.474 1.751 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -10.064 -1.443 3.879 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -8.649 -0.473 4.235 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.518 1.348 2.769 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -10.924 0.376 2.384 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.592 1.944 4.092 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -11.529 0.362 4.843 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.291 0.878 5.795 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -9.296 2.441 5.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -9.959 2.623 7.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.251 3.055 6.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.245 1.541 7.054 1.00 0.00 H new ATOM 52 N GLY A 4 -8.222 -3.635 2.629 1.00 0.00 N ATOM 53 CA GLY A 4 -7.533 -4.834 3.070 1.00 0.00 C ATOM 54 C GLY A 4 -6.662 -5.451 1.981 1.00 0.00 C ATOM 55 O GLY A 4 -6.027 -6.464 2.255 1.00 0.00 O ATOM 0 H GLY A 4 -9.160 -3.833 2.281 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.912 -4.594 3.933 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.267 -5.568 3.401 1.00 0.00 H new ATOM 59 N LEU A 5 -6.596 -4.850 0.780 1.00 0.00 N ATOM 60 CA LEU A 5 -5.551 -5.175 -0.187 1.00 0.00 C ATOM 61 C LEU A 5 -4.705 -3.941 -0.479 1.00 0.00 C ATOM 62 O LEU A 5 -3.486 -4.055 -0.586 1.00 0.00 O ATOM 63 CB LEU A 5 -6.112 -5.886 -1.435 1.00 0.00 C ATOM 64 CG LEU A 5 -6.881 -5.008 -2.448 1.00 0.00 C ATOM 65 CD1 LEU A 5 -5.967 -4.419 -3.535 1.00 0.00 C ATOM 66 CD2 LEU A 5 -7.987 -5.822 -3.131 1.00 0.00 C ATOM 0 H LEU A 5 -7.256 -4.139 0.463 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.875 -5.911 0.249 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.282 -6.361 -1.958 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.777 -6.683 -1.102 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.308 -4.184 -1.876 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.560 -3.811 -4.219 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.201 -3.799 -3.069 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.491 -5.229 -4.088 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -8.519 -5.189 -3.841 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.544 -6.667 -3.659 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.685 -6.190 -2.379 1.00 0.00 H new ATOM 78 N GLN A 6 -5.338 -2.761 -0.509 1.00 0.00 N ATOM 79 CA GLN A 6 -4.716 -1.462 -0.614 1.00 0.00 C ATOM 80 C GLN A 6 -3.560 -1.330 0.362 1.00 0.00 C ATOM 81 O GLN A 6 -2.416 -1.234 -0.071 1.00 0.00 O ATOM 82 CB GLN A 6 -5.761 -0.367 -0.354 1.00 0.00 C ATOM 83 CG GLN A 6 -6.611 -0.079 -1.594 1.00 0.00 C ATOM 84 CD GLN A 6 -5.840 0.774 -2.608 1.00 0.00 C ATOM 85 OE1 GLN A 6 -5.187 1.755 -2.249 1.00 0.00 O ATOM 86 NE2 GLN A 6 -5.875 0.411 -3.883 1.00 0.00 N ATOM 0 H GLN A 6 -6.355 -2.699 -0.457 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.317 -1.348 -1.622 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -6.410 -0.673 0.467 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.258 0.547 -0.039 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.911 -1.018 -2.059 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -7.525 0.438 -1.300 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.420 -0.403 -4.167 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -5.357 0.946 -4.580 1.00 0.00 H new ATOM 95 N ILE A 7 -3.852 -1.280 1.665 1.00 0.00 N ATOM 96 CA ILE A 7 -2.859 -0.879 2.655 1.00 0.00 C ATOM 97 C ILE A 7 -1.761 -1.924 2.771 1.00 0.00 C ATOM 98 O ILE A 7 -0.611 -1.545 2.964 1.00 0.00 O ATOM 99 CB ILE A 7 -3.549 -0.524 3.985 1.00 0.00 C ATOM 100 CG1 ILE A 7 -4.421 0.740 3.788 1.00 0.00 C ATOM 101 CG2 ILE A 7 -2.557 -0.315 5.146 1.00 0.00 C ATOM 102 CD1 ILE A 7 -5.442 0.977 4.907 1.00 0.00 C ATOM 0 H ILE A 7 -4.766 -1.512 2.054 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.354 0.030 2.330 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.171 -1.374 4.265 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.769 1.610 3.716 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.951 0.659 2.839 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.107 -0.068 6.054 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.986 -1.229 5.305 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.876 0.500 4.901 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -6.012 1.881 4.694 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.120 0.126 4.967 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.920 1.093 5.857 1.00 0.00 H new ATOM 114 N LEU A 8 -2.075 -3.204 2.593 1.00 0.00 N ATOM 115 CA LEU A 8 -1.104 -4.284 2.599 1.00 0.00 C ATOM 116 C LEU A 8 -0.207 -4.169 1.384 1.00 0.00 C ATOM 117 O LEU A 8 0.994 -4.139 1.568 1.00 0.00 O ATOM 118 CB LEU A 8 -1.814 -5.646 2.663 1.00 0.00 C ATOM 119 CG LEU A 8 -2.387 -5.982 4.057 1.00 0.00 C ATOM 120 CD1 LEU A 8 -3.577 -5.109 4.485 1.00 0.00 C ATOM 121 CD2 LEU A 8 -2.817 -7.453 4.086 1.00 0.00 C ATOM 0 H LEU A 8 -3.032 -3.522 2.438 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.478 -4.207 3.488 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.624 -5.658 1.934 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.111 -6.426 2.371 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.585 -5.778 4.767 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.915 -5.414 5.475 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.270 -4.064 4.513 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -4.392 -5.229 3.771 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.222 -7.694 5.069 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.580 -7.624 3.327 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.955 -8.088 3.883 1.00 0.00 H new ATOM 133 N GLY A 9 -0.740 -4.041 0.171 1.00 0.00 N ATOM 134 CA GLY A 9 0.044 -3.843 -1.038 1.00 0.00 C ATOM 135 C GLY A 9 0.897 -2.583 -0.930 1.00 0.00 C ATOM 136 O GLY A 9 2.088 -2.616 -1.226 1.00 0.00 O ATOM 0 H GLY A 9 -1.745 -4.073 0.002 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.685 -4.708 -1.207 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.620 -3.765 -1.899 1.00 0.00 H new ATOM 140 N ARG A 10 0.311 -1.472 -0.469 1.00 0.00 N ATOM 141 CA ARG A 10 0.991 -0.204 -0.304 1.00 0.00 C ATOM 142 C ARG A 10 2.125 -0.330 0.704 1.00 0.00 C ATOM 143 O ARG A 10 3.247 0.067 0.388 1.00 0.00 O ATOM 144 CB ARG A 10 -0.041 0.875 0.066 1.00 0.00 C ATOM 145 CG ARG A 10 -0.770 1.327 -1.214 1.00 0.00 C ATOM 146 CD ARG A 10 -2.159 1.940 -0.990 1.00 0.00 C ATOM 147 NE ARG A 10 -2.133 3.162 -0.173 1.00 0.00 N ATOM 148 CZ ARG A 10 -3.170 3.998 -0.005 1.00 0.00 C ATOM 149 NH1 ARG A 10 -4.344 3.780 -0.603 1.00 0.00 N ATOM 150 NH2 ARG A 10 -3.026 5.069 0.777 1.00 0.00 N ATOM 0 H ARG A 10 -0.672 -1.440 -0.197 1.00 0.00 H new ATOM 0 HA ARG A 10 1.460 0.101 -1.239 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.756 0.481 0.788 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.454 1.724 0.538 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.147 2.057 -1.730 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.872 0.469 -1.878 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.608 2.168 -1.957 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.800 1.202 -0.507 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.260 3.392 0.303 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.467 2.964 -1.203 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.117 4.429 -0.460 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.135 5.246 1.240 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.807 5.711 0.912 1.00 0.00 H new ATOM 164 N THR A 11 1.849 -0.917 1.871 1.00 0.00 N ATOM 165 CA THR A 11 2.834 -1.156 2.914 1.00 0.00 C ATOM 166 C THR A 11 3.903 -2.101 2.379 1.00 0.00 C ATOM 167 O THR A 11 5.078 -1.773 2.472 1.00 0.00 O ATOM 168 CB THR A 11 2.149 -1.702 4.179 1.00 0.00 C ATOM 169 OG1 THR A 11 1.160 -0.792 4.602 1.00 0.00 O ATOM 170 CG2 THR A 11 3.121 -1.924 5.341 1.00 0.00 C ATOM 0 H THR A 11 0.914 -1.244 2.117 1.00 0.00 H new ATOM 0 HA THR A 11 3.319 -0.222 3.198 1.00 0.00 H new ATOM 0 HB THR A 11 1.722 -2.668 3.911 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.276 -1.126 4.344 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.576 -2.310 6.203 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.885 -2.642 5.044 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.595 -0.978 5.605 1.00 0.00 H new ATOM 178 N LEU A 12 3.528 -3.233 1.769 1.00 0.00 N ATOM 179 CA LEU A 12 4.489 -4.194 1.229 1.00 0.00 C ATOM 180 C LEU A 12 5.422 -3.580 0.178 1.00 0.00 C ATOM 181 O LEU A 12 6.614 -3.868 0.146 1.00 0.00 O ATOM 182 CB LEU A 12 3.704 -5.345 0.593 1.00 0.00 C ATOM 183 CG LEU A 12 3.149 -6.361 1.612 1.00 0.00 C ATOM 184 CD1 LEU A 12 2.121 -7.275 0.932 1.00 0.00 C ATOM 185 CD2 LEU A 12 4.259 -7.231 2.221 1.00 0.00 C ATOM 0 H LEU A 12 2.554 -3.504 1.638 1.00 0.00 H new ATOM 0 HA LEU A 12 5.119 -4.537 2.050 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.875 -4.932 0.018 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.351 -5.868 -0.111 1.00 0.00 H new ATOM 0 HG LEU A 12 2.681 -5.790 2.414 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.733 -7.990 1.658 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.300 -6.673 0.542 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.598 -7.813 0.112 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.823 -7.932 2.933 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.763 -7.785 1.429 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.980 -6.594 2.734 1.00 0.00 H new ATOM 197 N LYS A 13 4.873 -2.735 -0.688 1.00 0.00 N ATOM 198 CA LYS A 13 5.564 -2.092 -1.801 1.00 0.00 C ATOM 199 C LYS A 13 6.498 -1.039 -1.245 1.00 0.00 C ATOM 200 O LYS A 13 7.675 -1.034 -1.607 1.00 0.00 O ATOM 201 CB LYS A 13 4.543 -1.480 -2.773 1.00 0.00 C ATOM 202 CG LYS A 13 5.205 -0.765 -3.965 1.00 0.00 C ATOM 203 CD LYS A 13 4.187 -0.002 -4.827 1.00 0.00 C ATOM 204 CE LYS A 13 3.508 1.176 -4.109 1.00 0.00 C ATOM 205 NZ LYS A 13 4.474 2.212 -3.683 1.00 0.00 N ATOM 0 H LYS A 13 3.890 -2.467 -0.631 1.00 0.00 H new ATOM 0 HA LYS A 13 6.148 -2.824 -2.359 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.887 -2.267 -3.146 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.915 -0.771 -2.234 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.958 -0.069 -3.596 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.724 -1.498 -4.583 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.691 0.372 -5.718 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.419 -0.698 -5.164 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.768 1.624 -4.772 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.970 0.805 -3.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.960 3.022 -3.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.113 1.816 -2.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.029 2.528 -4.504 1.00 0.00 H new ATOM 218 N ALA A 14 5.986 -0.177 -0.357 1.00 0.00 N ATOM 219 CA ALA A 14 6.833 0.719 0.409 1.00 0.00 C ATOM 220 C ALA A 14 7.960 -0.071 1.060 1.00 0.00 C ATOM 221 O ALA A 14 9.121 0.276 0.894 1.00 0.00 O ATOM 222 CB ALA A 14 6.005 1.512 1.425 1.00 0.00 C ATOM 0 H ALA A 14 4.990 -0.088 -0.158 1.00 0.00 H new ATOM 0 HA ALA A 14 7.288 1.452 -0.258 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.660 2.177 1.988 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.253 2.102 0.901 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.512 0.822 2.110 1.00 0.00 H new ATOM 228 N SER A 15 7.630 -1.200 1.679 1.00 0.00 N ATOM 229 CA SER A 15 8.592 -2.005 2.440 1.00 0.00 C ATOM 230 C SER A 15 9.719 -2.568 1.553 1.00 0.00 C ATOM 231 O SER A 15 10.803 -2.868 2.046 1.00 0.00 O ATOM 232 CB SER A 15 7.844 -3.114 3.197 1.00 0.00 C ATOM 233 OG SER A 15 8.656 -3.730 4.174 1.00 0.00 O ATOM 0 H SER A 15 6.686 -1.587 1.670 1.00 0.00 H new ATOM 0 HA SER A 15 9.086 -1.357 3.164 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.959 -2.693 3.674 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.497 -3.866 2.488 1.00 0.00 H new ATOM 0 HG SER A 15 8.143 -4.428 4.633 1.00 0.00 H new ATOM 239 N MET A 16 9.503 -2.668 0.236 1.00 0.00 N ATOM 240 CA MET A 16 10.404 -3.261 -0.726 1.00 0.00 C ATOM 241 C MET A 16 11.143 -2.202 -1.545 1.00 0.00 C ATOM 242 O MET A 16 12.103 -2.533 -2.235 1.00 0.00 O ATOM 243 CB MET A 16 9.534 -4.142 -1.621 1.00 0.00 C ATOM 244 CG MET A 16 9.122 -5.422 -0.891 1.00 0.00 C ATOM 245 SD MET A 16 10.435 -6.662 -0.743 1.00 0.00 S ATOM 246 CE MET A 16 9.652 -7.782 0.446 1.00 0.00 C ATOM 0 H MET A 16 8.649 -2.316 -0.197 1.00 0.00 H new ATOM 0 HA MET A 16 11.182 -3.838 -0.226 1.00 0.00 H new ATOM 0 HB2 MET A 16 8.645 -3.591 -1.927 1.00 0.00 H new ATOM 0 HB3 MET A 16 10.080 -4.396 -2.529 1.00 0.00 H new ATOM 0 HG2 MET A 16 8.774 -5.159 0.108 1.00 0.00 H new ATOM 0 HG3 MET A 16 8.277 -5.868 -1.415 1.00 0.00 H new ATOM 0 HE1 MET A 16 10.323 -8.614 0.658 1.00 0.00 H new ATOM 0 HE2 MET A 16 9.440 -7.242 1.369 1.00 0.00 H new ATOM 0 HE3 MET A 16 8.721 -8.164 0.027 1.00 0.00 H new ATOM 256 N ARG A 17 10.712 -0.935 -1.478 1.00 0.00 N ATOM 257 CA ARG A 17 11.399 0.201 -2.095 1.00 0.00 C ATOM 258 C ARG A 17 12.030 1.107 -1.034 1.00 0.00 C ATOM 259 O ARG A 17 12.864 1.939 -1.374 1.00 0.00 O ATOM 260 CB ARG A 17 10.440 0.975 -3.019 1.00 0.00 C ATOM 261 CG ARG A 17 10.291 0.342 -4.414 1.00 0.00 C ATOM 262 CD ARG A 17 9.413 -0.918 -4.448 1.00 0.00 C ATOM 263 NE ARG A 17 9.391 -1.539 -5.784 1.00 0.00 N ATOM 264 CZ ARG A 17 8.651 -1.169 -6.839 1.00 0.00 C ATOM 265 NH1 ARG A 17 7.833 -0.118 -6.761 1.00 0.00 N ATOM 266 NH2 ARG A 17 8.733 -1.857 -7.978 1.00 0.00 N ATOM 0 H ARG A 17 9.860 -0.669 -0.984 1.00 0.00 H new ATOM 0 HA ARG A 17 12.213 -0.180 -2.711 1.00 0.00 H new ATOM 0 HB2 ARG A 17 9.459 1.031 -2.547 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.800 1.998 -3.129 1.00 0.00 H new ATOM 0 HG2 ARG A 17 9.869 1.083 -5.093 1.00 0.00 H new ATOM 0 HG3 ARG A 17 11.281 0.090 -4.793 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.784 -1.639 -3.719 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.396 -0.660 -4.151 1.00 0.00 H new ATOM 0 HE ARG A 17 10.008 -2.340 -5.922 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.766 0.413 -5.893 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.275 0.155 -7.570 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.357 -2.661 -8.044 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.172 -1.579 -8.783 1.00 0.00 H new ATOM 280 N GLU A 18 11.686 0.909 0.241 1.00 0.00 N ATOM 281 CA GLU A 18 12.319 1.557 1.394 1.00 0.00 C ATOM 282 C GLU A 18 13.357 0.628 2.048 1.00 0.00 C ATOM 283 O GLU A 18 14.012 0.992 3.020 1.00 0.00 O ATOM 284 CB GLU A 18 11.201 1.998 2.355 1.00 0.00 C ATOM 285 CG GLU A 18 11.598 3.077 3.369 1.00 0.00 C ATOM 286 CD GLU A 18 10.348 3.642 4.053 1.00 0.00 C ATOM 287 OE1 GLU A 18 9.954 3.083 5.100 1.00 0.00 O ATOM 288 OE2 GLU A 18 9.784 4.616 3.504 1.00 0.00 O ATOM 0 H GLU A 18 10.935 0.273 0.509 1.00 0.00 H new ATOM 0 HA GLU A 18 12.881 2.439 1.088 1.00 0.00 H new ATOM 0 HB2 GLU A 18 10.362 2.368 1.765 1.00 0.00 H new ATOM 0 HB3 GLU A 18 10.847 1.123 2.900 1.00 0.00 H new ATOM 0 HG2 GLU A 18 12.271 2.656 4.115 1.00 0.00 H new ATOM 0 HG3 GLU A 18 12.140 3.878 2.866 1.00 0.00 H new ATOM 295 N LEU A 19 13.511 -0.570 1.478 1.00 0.00 N ATOM 296 CA LEU A 19 14.426 -1.632 1.887 1.00 0.00 C ATOM 297 C LEU A 19 15.880 -1.150 1.812 1.00 0.00 C ATOM 298 O LEU A 19 16.630 -1.298 2.776 1.00 0.00 O ATOM 299 CB LEU A 19 14.162 -2.857 0.985 1.00 0.00 C ATOM 300 CG LEU A 19 14.697 -4.204 1.515 1.00 0.00 C ATOM 301 CD1 LEU A 19 14.006 -5.345 0.753 1.00 0.00 C ATOM 302 CD2 LEU A 19 16.215 -4.373 1.358 1.00 0.00 C ATOM 0 H LEU A 19 12.960 -0.839 0.663 1.00 0.00 H new ATOM 0 HA LEU A 19 14.255 -1.914 2.926 1.00 0.00 H new ATOM 0 HB2 LEU A 19 13.087 -2.948 0.833 1.00 0.00 H new ATOM 0 HB3 LEU A 19 14.607 -2.669 0.008 1.00 0.00 H new ATOM 0 HG LEU A 19 14.479 -4.227 2.583 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.376 -6.303 1.119 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.929 -5.288 0.910 1.00 0.00 H new ATOM 0 HD13 LEU A 19 14.222 -5.255 -0.312 1.00 0.00 H new ATOM 0 HD21 LEU A 19 16.516 -5.343 1.753 1.00 0.00 H new ATOM 0 HD22 LEU A 19 16.481 -4.313 0.303 1.00 0.00 H new ATOM 0 HD23 LEU A 19 16.728 -3.583 1.907 1.00 0.00 H new ATOM 314 N GLY A 20 16.273 -0.591 0.665 1.00 0.00 N ATOM 315 CA GLY A 20 17.618 -0.178 0.312 1.00 0.00 C ATOM 316 C GLY A 20 17.673 -0.008 -1.202 1.00 0.00 C ATOM 317 O GLY A 20 18.782 0.282 -1.696 1.00 0.00 O ATOM 0 H GLY A 20 15.609 -0.406 -0.087 1.00 0.00 H new ATOM 0 HA2 GLY A 20 17.873 0.757 0.811 1.00 0.00 H new ATOM 0 HA3 GLY A 20 18.344 -0.922 0.639 1.00 0.00 H new TER 321 GLY A 20 END