USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 257 hydrogens (0 hets) HEADER BETA BETA ALPHA MOTIF 26-OCT-97 1FSV TITLE FULL SEQUENCE DESIGN 1 (FSD-1) OF BETA BETA ALPHA MOTIF, TITLE 2 NMR, MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: FULL SEQUENCE DESIGN 1 OF BETA BETA ALPHA MOTIF; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; SOURCE 3 ORGANISM_TAXID: 32630 KEYWDS NOVEL SEQUENCE, COMPUTATIONAL DESIGN, BETA BETA ALPHA MOTIF EXPDTA SOLUTION NMR AUTHOR B.I.DAHIYAT,S.L.MAYO REVDAT 2 24-FEB-09 1FSV 1 VERSN REVDAT 1 28-JAN-98 1FSV 0 JRNL AUTH B.I.DAHIYAT,S.L.MAYO JRNL TITL DE NOVO PROTEIN DESIGN: FULLY AUTOMATED SEQUENCE JRNL TITL 2 SELECTION. JRNL REF SCIENCE V. 278 82 1997 JRNL REFN ISSN 0036-8075 JRNL PMID 9311930 JRNL DOI 10.1126/SCIENCE.278.5335.82 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: STANDARD X-PLOR REFINEMENT PROTOCOLS REMARK 3 WERE USED WITH A FINAL REPEL RADIUS OF 0.8. REMARK 4 REMARK 4 1FSV 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) : 280 REMARK 210 PH : 5.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, DQF-COSY, TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : UNITYPLUS REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR 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 : RESTRAINED MINIMIZED AVERAGE 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 GLN A 2 -90.06 -137.36 REMARK 500 ALA A 5 93.66 -51.86 REMARK 500 ILE A 7 -97.84 -54.54 REMARK 500 REMARK 500 REMARK: NULL DBREF 1FSV A 1 28 PDB 1FSV 1FSV 1 28 SEQRES 1 A 28 GLN GLN TYR THR ALA LYS ILE LYS GLY ARG THR PHE ARG SEQRES 2 A 28 ASN GLU LYS GLU LEU ARG ASP PHE ILE GLU LYS PHE LYS SEQRES 3 A 28 GLY ARG HELIX 1 1 GLU A 15 PHE A 25 1 11 HYDBND OD1 ASN A 14 H N GLU A 17 1555 1555 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 Set 1.1: A 1 GLN N :NH3+ -130:sc= 0.83 (180deg=-0.563) USER MOD Set 1.2: A 2 GLN : amide:sc= -2.5 K(o=-1.7,f=-10!) USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 TYR OH : rot 0:sc= -2.04 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 173:sc= -0.0177 (180deg=-0.0425) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0824 USER MOD Single : A 14 ASN : amide:sc= -0.677 K(o=-0.68,f=-13!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -13.858 6.322 1.243 1.00 0.00 N ATOM 2 CA GLN A 1 -13.378 6.506 -0.157 1.00 0.00 C ATOM 3 C GLN A 1 -11.920 6.967 -0.158 1.00 0.00 C ATOM 4 O GLN A 1 -11.635 8.149 -0.202 1.00 0.00 O ATOM 5 CB GLN A 1 -14.283 7.588 -0.750 1.00 0.00 C ATOM 6 CG GLN A 1 -15.733 7.098 -0.752 1.00 0.00 C ATOM 7 CD GLN A 1 -16.569 7.978 -1.683 1.00 0.00 C ATOM 8 OE1 GLN A 1 -17.322 8.818 -1.232 1.00 0.00 O ATOM 9 NE2 GLN A 1 -16.466 7.821 -2.974 1.00 0.00 N ATOM 0 H1 GLN A 1 -14.309 5.389 1.336 1.00 0.00 H new ATOM 0 H2 GLN A 1 -13.052 6.383 1.897 1.00 0.00 H new ATOM 0 H3 GLN A 1 -14.548 7.065 1.474 1.00 0.00 H new ATOM 0 HA GLN A 1 -13.420 5.581 -0.732 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -14.199 8.506 -0.168 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -13.967 7.825 -1.766 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -15.776 6.059 -1.080 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -16.140 7.130 0.259 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -15.834 7.116 -3.353 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -17.017 8.403 -3.604 1.00 0.00 H new ATOM 20 N GLN A 2 -10.996 6.041 -0.107 1.00 0.00 N ATOM 21 CA GLN A 2 -9.552 6.419 -0.101 1.00 0.00 C ATOM 22 C GLN A 2 -8.753 5.491 -1.028 1.00 0.00 C ATOM 23 O GLN A 2 -8.597 5.784 -2.199 1.00 0.00 O ATOM 24 CB GLN A 2 -9.116 6.277 1.360 1.00 0.00 C ATOM 25 CG GLN A 2 -9.199 7.639 2.056 1.00 0.00 C ATOM 26 CD GLN A 2 -10.658 7.948 2.402 1.00 0.00 C ATOM 27 OE1 GLN A 2 -11.465 7.051 2.547 1.00 0.00 O ATOM 28 NE2 GLN A 2 -11.032 9.191 2.544 1.00 0.00 N ATOM 0 H GLN A 2 -11.181 5.039 -0.069 1.00 0.00 H new ATOM 0 HA GLN A 2 -9.379 7.430 -0.470 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -9.754 5.556 1.872 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -8.097 5.893 1.410 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -8.593 7.634 2.962 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -8.796 8.416 1.407 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -10.355 9.944 2.422 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -12.001 9.409 2.777 1.00 0.00 H new ATOM 37 N TYR A 3 -8.235 4.385 -0.531 1.00 0.00 N ATOM 38 CA TYR A 3 -7.446 3.482 -1.417 1.00 0.00 C ATOM 39 C TYR A 3 -7.849 2.023 -1.219 1.00 0.00 C ATOM 40 O TYR A 3 -7.456 1.375 -0.268 1.00 0.00 O ATOM 41 CB TYR A 3 -5.988 3.711 -1.023 1.00 0.00 C ATOM 42 CG TYR A 3 -5.383 4.717 -1.968 1.00 0.00 C ATOM 43 CD1 TYR A 3 -5.766 6.058 -1.892 1.00 0.00 C ATOM 44 CD2 TYR A 3 -4.467 4.302 -2.935 1.00 0.00 C ATOM 45 CE1 TYR A 3 -5.233 6.992 -2.782 1.00 0.00 C ATOM 46 CE2 TYR A 3 -3.933 5.235 -3.835 1.00 0.00 C ATOM 47 CZ TYR A 3 -4.315 6.581 -3.760 1.00 0.00 C ATOM 48 OH TYR A 3 -3.790 7.499 -4.654 1.00 0.00 O ATOM 0 H TYR A 3 -8.327 4.078 0.437 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.619 3.697 -2.471 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.927 4.073 0.003 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -5.434 2.773 -1.064 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.477 6.373 -1.142 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.170 3.265 -2.990 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.527 8.029 -2.718 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.226 4.916 -4.587 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.162 8.386 -4.468 1.00 0.00 H new ATOM 58 N THR A 4 -8.621 1.504 -2.134 1.00 0.00 N ATOM 59 CA THR A 4 -9.057 0.080 -2.045 1.00 0.00 C ATOM 60 C THR A 4 -8.175 -0.812 -2.930 1.00 0.00 C ATOM 61 O THR A 4 -8.317 -2.020 -2.936 1.00 0.00 O ATOM 62 CB THR A 4 -10.496 0.079 -2.557 1.00 0.00 C ATOM 63 OG1 THR A 4 -11.210 1.154 -1.961 1.00 0.00 O ATOM 64 CG2 THR A 4 -11.170 -1.246 -2.200 1.00 0.00 C ATOM 0 H THR A 4 -8.972 2.010 -2.947 1.00 0.00 H new ATOM 0 HA THR A 4 -8.978 -0.310 -1.030 1.00 0.00 H new ATOM 0 HB THR A 4 -10.495 0.199 -3.640 1.00 0.00 H new ATOM 0 HG1 THR A 4 -12.133 1.156 -2.290 1.00 0.00 H new ATOM 0 HG21 THR A 4 -12.196 -1.243 -2.567 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.623 -2.068 -2.661 1.00 0.00 H new ATOM 0 HG23 THR A 4 -11.172 -1.373 -1.117 1.00 0.00 H new ATOM 72 N ALA A 5 -7.270 -0.228 -3.682 1.00 0.00 N ATOM 73 CA ALA A 5 -6.377 -1.031 -4.575 1.00 0.00 C ATOM 74 C ALA A 5 -5.692 -2.159 -3.796 1.00 0.00 C ATOM 75 O ALA A 5 -4.645 -1.965 -3.206 1.00 0.00 O ATOM 76 CB ALA A 5 -5.329 -0.041 -5.094 1.00 0.00 C ATOM 0 H ALA A 5 -7.112 0.779 -3.714 1.00 0.00 H new ATOM 0 HA ALA A 5 -6.939 -1.501 -5.382 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.637 -0.559 -5.758 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.825 0.761 -5.641 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -4.779 0.380 -4.253 1.00 0.00 H new ATOM 82 N LYS A 6 -6.272 -3.329 -3.800 1.00 0.00 N ATOM 83 CA LYS A 6 -5.652 -4.470 -3.067 1.00 0.00 C ATOM 84 C LYS A 6 -4.448 -4.987 -3.857 1.00 0.00 C ATOM 85 O LYS A 6 -4.512 -6.018 -4.498 1.00 0.00 O ATOM 86 CB LYS A 6 -6.745 -5.538 -2.982 1.00 0.00 C ATOM 87 CG LYS A 6 -7.628 -5.274 -1.762 1.00 0.00 C ATOM 88 CD LYS A 6 -8.334 -6.568 -1.354 1.00 0.00 C ATOM 89 CE LYS A 6 -9.696 -6.651 -2.050 1.00 0.00 C ATOM 90 NZ LYS A 6 -9.469 -7.523 -3.235 1.00 0.00 N ATOM 0 H LYS A 6 -7.147 -3.544 -4.278 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.295 -4.189 -2.076 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.349 -5.527 -3.889 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.295 -6.528 -2.910 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.023 -4.901 -0.936 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.363 -4.503 -1.992 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.723 -7.429 -1.625 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.465 -6.598 -0.272 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.453 -7.073 -1.388 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.048 -5.663 -2.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.379 -7.725 -3.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.840 -7.039 -3.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.030 -8.415 -2.930 1.00 0.00 H new ATOM 104 N ILE A 7 -3.354 -4.267 -3.821 1.00 0.00 N ATOM 105 CA ILE A 7 -2.127 -4.694 -4.576 1.00 0.00 C ATOM 106 C ILE A 7 -1.729 -6.134 -4.181 1.00 0.00 C ATOM 107 O ILE A 7 -2.296 -7.083 -4.692 1.00 0.00 O ATOM 108 CB ILE A 7 -1.052 -3.627 -4.239 1.00 0.00 C ATOM 109 CG1 ILE A 7 0.311 -4.031 -4.823 1.00 0.00 C ATOM 110 CG2 ILE A 7 -0.936 -3.384 -2.724 1.00 0.00 C ATOM 111 CD1 ILE A 7 1.280 -2.856 -4.679 1.00 0.00 C ATOM 0 H ILE A 7 -3.254 -3.396 -3.299 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.275 -4.738 -5.655 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.370 -2.690 -4.697 1.00 0.00 H new ATOM 0 HG12 ILE A 7 0.700 -4.906 -4.302 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.205 -4.306 -5.872 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.172 -2.630 -2.534 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.894 -3.036 -2.337 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.660 -4.314 -2.226 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.251 -3.132 -5.091 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.889 -1.994 -5.219 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.392 -2.604 -3.625 1.00 0.00 H new ATOM 123 N LYS A 8 -0.791 -6.321 -3.286 1.00 0.00 N ATOM 124 CA LYS A 8 -0.411 -7.704 -2.881 1.00 0.00 C ATOM 125 C LYS A 8 -1.580 -8.365 -2.134 1.00 0.00 C ATOM 126 O LYS A 8 -1.652 -9.575 -2.024 1.00 0.00 O ATOM 127 CB LYS A 8 0.799 -7.542 -1.957 1.00 0.00 C ATOM 128 CG LYS A 8 1.304 -8.921 -1.523 1.00 0.00 C ATOM 129 CD LYS A 8 1.831 -9.682 -2.742 1.00 0.00 C ATOM 130 CE LYS A 8 2.841 -10.737 -2.286 1.00 0.00 C ATOM 131 NZ LYS A 8 3.297 -11.401 -3.539 1.00 0.00 N ATOM 0 H LYS A 8 -0.274 -5.575 -2.820 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.175 -8.336 -3.737 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.592 -6.999 -2.472 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.525 -6.952 -1.082 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.094 -8.813 -0.780 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.498 -9.483 -1.052 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.006 -10.158 -3.272 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.302 -8.990 -3.441 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.676 -10.280 -1.755 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.383 -11.453 -1.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.993 -12.138 -3.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.482 -11.833 -4.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.735 -10.696 -4.166 1.00 0.00 H new ATOM 145 N GLY A 9 -2.492 -7.574 -1.619 1.00 0.00 N ATOM 146 CA GLY A 9 -3.656 -8.133 -0.875 1.00 0.00 C ATOM 147 C GLY A 9 -3.938 -7.237 0.331 1.00 0.00 C ATOM 148 O GLY A 9 -3.987 -7.695 1.458 1.00 0.00 O ATOM 0 H GLY A 9 -2.475 -6.556 -1.685 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.531 -8.182 -1.523 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.443 -9.151 -0.549 1.00 0.00 H new ATOM 152 N ARG A 10 -4.106 -5.957 0.101 1.00 0.00 N ATOM 153 CA ARG A 10 -4.364 -5.020 1.234 1.00 0.00 C ATOM 154 C ARG A 10 -5.011 -3.723 0.745 1.00 0.00 C ATOM 155 O ARG A 10 -4.581 -3.135 -0.227 1.00 0.00 O ATOM 156 CB ARG A 10 -2.977 -4.709 1.801 1.00 0.00 C ATOM 157 CG ARG A 10 -3.090 -4.273 3.271 1.00 0.00 C ATOM 158 CD ARG A 10 -2.137 -5.105 4.143 1.00 0.00 C ATOM 159 NE ARG A 10 -3.027 -5.914 5.034 1.00 0.00 N ATOM 160 CZ ARG A 10 -3.695 -5.358 6.026 1.00 0.00 C ATOM 161 NH1 ARG A 10 -3.614 -4.071 6.275 1.00 0.00 N ATOM 162 NH2 ARG A 10 -4.454 -6.105 6.780 1.00 0.00 N ATOM 0 H ARG A 10 -4.075 -5.523 -0.822 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.042 -5.458 1.966 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.339 -5.589 1.723 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.505 -3.920 1.215 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.849 -3.214 3.364 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.116 -4.398 3.618 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.503 -5.747 3.532 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.475 -4.464 4.725 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.119 -6.917 4.870 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.024 -3.475 5.694 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.142 -3.667 7.049 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.525 -7.106 6.599 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.976 -5.688 7.551 1.00 0.00 H new ATOM 176 N THR A 11 -6.011 -3.252 1.443 1.00 0.00 N ATOM 177 CA THR A 11 -6.656 -1.966 1.064 1.00 0.00 C ATOM 178 C THR A 11 -6.002 -0.871 1.900 1.00 0.00 C ATOM 179 O THR A 11 -5.824 -1.027 3.094 1.00 0.00 O ATOM 180 CB THR A 11 -8.142 -2.117 1.414 1.00 0.00 C ATOM 181 OG1 THR A 11 -8.308 -3.062 2.466 1.00 0.00 O ATOM 182 CG2 THR A 11 -8.915 -2.584 0.181 1.00 0.00 C ATOM 0 H THR A 11 -6.409 -3.708 2.264 1.00 0.00 H new ATOM 0 HA THR A 11 -6.547 -1.715 0.009 1.00 0.00 H new ATOM 0 HB THR A 11 -8.526 -1.151 1.742 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.260 -3.148 2.681 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.970 -2.691 0.432 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.804 -1.850 -0.617 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.522 -3.545 -0.152 1.00 0.00 H new ATOM 190 N PHE A 12 -5.586 0.202 1.283 1.00 0.00 N ATOM 191 CA PHE A 12 -4.876 1.263 2.057 1.00 0.00 C ATOM 192 C PHE A 12 -5.778 2.466 2.355 1.00 0.00 C ATOM 193 O PHE A 12 -6.695 2.781 1.617 1.00 0.00 O ATOM 194 CB PHE A 12 -3.706 1.653 1.159 1.00 0.00 C ATOM 195 CG PHE A 12 -2.852 0.427 0.915 1.00 0.00 C ATOM 196 CD1 PHE A 12 -3.144 -0.432 -0.152 1.00 0.00 C ATOM 197 CD2 PHE A 12 -1.778 0.147 1.762 1.00 0.00 C ATOM 198 CE1 PHE A 12 -2.354 -1.565 -0.372 1.00 0.00 C ATOM 199 CE2 PHE A 12 -0.992 -0.983 1.543 1.00 0.00 C ATOM 200 CZ PHE A 12 -1.275 -1.840 0.474 1.00 0.00 C ATOM 0 H PHE A 12 -5.705 0.390 0.287 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.557 0.909 3.037 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -4.072 2.053 0.213 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.114 2.438 1.629 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.978 -0.220 -0.804 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.556 0.807 2.588 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.577 -2.227 -1.195 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.162 -1.198 2.200 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.661 -2.712 0.303 1.00 0.00 H new ATOM 210 N ARG A 13 -5.510 3.142 3.446 1.00 0.00 N ATOM 211 CA ARG A 13 -6.328 4.336 3.825 1.00 0.00 C ATOM 212 C ARG A 13 -5.953 5.546 2.957 1.00 0.00 C ATOM 213 O ARG A 13 -6.647 6.545 2.950 1.00 0.00 O ATOM 214 CB ARG A 13 -5.977 4.615 5.289 1.00 0.00 C ATOM 215 CG ARG A 13 -6.332 3.401 6.149 1.00 0.00 C ATOM 216 CD ARG A 13 -5.720 3.570 7.541 1.00 0.00 C ATOM 217 NE ARG A 13 -5.364 2.186 7.980 1.00 0.00 N ATOM 218 CZ ARG A 13 -6.279 1.348 8.425 1.00 0.00 C ATOM 219 NH1 ARG A 13 -7.547 1.684 8.491 1.00 0.00 N ATOM 220 NH2 ARG A 13 -5.916 0.154 8.807 1.00 0.00 N ATOM 0 H ARG A 13 -4.755 2.916 4.094 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.393 4.156 3.681 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.914 4.839 5.381 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.519 5.492 5.641 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.415 3.299 6.225 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.958 2.489 5.683 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.840 4.212 7.509 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.428 4.032 8.229 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.391 1.883 7.934 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.844 2.613 8.194 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.234 1.016 8.840 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.935 -0.120 8.759 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.614 -0.505 9.154 1.00 0.00 H new ATOM 234 N ASN A 14 -4.860 5.469 2.236 1.00 0.00 N ATOM 235 CA ASN A 14 -4.443 6.613 1.374 1.00 0.00 C ATOM 236 C ASN A 14 -3.300 6.179 0.453 1.00 0.00 C ATOM 237 O ASN A 14 -2.723 5.122 0.627 1.00 0.00 O ATOM 238 CB ASN A 14 -3.976 7.706 2.346 1.00 0.00 C ATOM 239 CG ASN A 14 -2.825 7.183 3.211 1.00 0.00 C ATOM 240 OD1 ASN A 14 -1.734 6.968 2.724 1.00 0.00 O ATOM 241 ND2 ASN A 14 -3.026 6.968 4.483 1.00 0.00 N ATOM 0 H ASN A 14 -4.239 4.660 2.209 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.252 6.968 0.735 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -3.652 8.585 1.789 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.806 8.018 2.980 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.266 6.619 5.068 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.943 7.149 4.892 1.00 0.00 H new ATOM 248 N GLU A 15 -2.970 6.988 -0.518 1.00 0.00 N ATOM 249 CA GLU A 15 -1.860 6.626 -1.454 1.00 0.00 C ATOM 250 C GLU A 15 -0.548 6.479 -0.683 1.00 0.00 C ATOM 251 O GLU A 15 0.238 5.588 -0.938 1.00 0.00 O ATOM 252 CB GLU A 15 -1.768 7.786 -2.435 1.00 0.00 C ATOM 253 CG GLU A 15 -1.127 7.300 -3.735 1.00 0.00 C ATOM 254 CD GLU A 15 -0.877 8.492 -4.661 1.00 0.00 C ATOM 255 OE1 GLU A 15 0.141 9.143 -4.493 1.00 0.00 O ATOM 256 OE2 GLU A 15 -1.707 8.734 -5.521 1.00 0.00 O ATOM 0 H GLU A 15 -3.419 7.884 -0.705 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.045 5.679 -1.960 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.761 8.188 -2.634 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.177 8.595 -2.005 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.188 6.790 -3.521 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.778 6.576 -4.225 1.00 0.00 H new ATOM 263 N LYS A 16 -0.309 7.358 0.260 1.00 0.00 N ATOM 264 CA LYS A 16 0.954 7.298 1.068 1.00 0.00 C ATOM 265 C LYS A 16 1.194 5.882 1.605 1.00 0.00 C ATOM 266 O LYS A 16 2.268 5.329 1.455 1.00 0.00 O ATOM 267 CB LYS A 16 0.736 8.277 2.221 1.00 0.00 C ATOM 268 CG LYS A 16 2.037 9.036 2.517 1.00 0.00 C ATOM 269 CD LYS A 16 1.733 10.526 2.711 1.00 0.00 C ATOM 270 CE LYS A 16 2.613 11.093 3.832 1.00 0.00 C ATOM 271 NZ LYS A 16 3.689 11.851 3.133 1.00 0.00 N ATOM 0 H LYS A 16 -0.939 8.121 0.508 1.00 0.00 H new ATOM 0 HA LYS A 16 1.828 7.555 0.470 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.056 8.981 1.966 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.409 7.738 3.110 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.510 8.632 3.412 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.742 8.903 1.696 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.916 11.068 1.783 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.680 10.663 2.958 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.039 11.742 4.494 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.029 10.296 4.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.332 12.269 3.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.223 11.206 2.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.264 12.607 2.559 1.00 0.00 H new ATOM 285 N GLU A 17 0.196 5.286 2.213 1.00 0.00 N ATOM 286 CA GLU A 17 0.368 3.899 2.737 1.00 0.00 C ATOM 287 C GLU A 17 0.570 2.952 1.559 1.00 0.00 C ATOM 288 O GLU A 17 1.460 2.124 1.568 1.00 0.00 O ATOM 289 CB GLU A 17 -0.925 3.574 3.498 1.00 0.00 C ATOM 290 CG GLU A 17 -0.622 3.428 4.991 1.00 0.00 C ATOM 291 CD GLU A 17 -1.812 2.766 5.689 1.00 0.00 C ATOM 292 OE1 GLU A 17 -2.883 3.351 5.675 1.00 0.00 O ATOM 293 OE2 GLU A 17 -1.633 1.684 6.225 1.00 0.00 O ATOM 0 H GLU A 17 -0.724 5.699 2.367 1.00 0.00 H new ATOM 0 HA GLU A 17 1.232 3.798 3.394 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.659 4.365 3.342 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.363 2.652 3.114 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.277 2.828 5.134 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.426 4.406 5.431 1.00 0.00 H new ATOM 300 N LEU A 18 -0.222 3.097 0.520 1.00 0.00 N ATOM 301 CA LEU A 18 -0.034 2.231 -0.688 1.00 0.00 C ATOM 302 C LEU A 18 1.402 2.412 -1.197 1.00 0.00 C ATOM 303 O LEU A 18 1.995 1.515 -1.764 1.00 0.00 O ATOM 304 CB LEU A 18 -1.044 2.735 -1.722 1.00 0.00 C ATOM 305 CG LEU A 18 -0.942 1.879 -2.988 1.00 0.00 C ATOM 306 CD1 LEU A 18 -1.547 0.499 -2.722 1.00 0.00 C ATOM 307 CD2 LEU A 18 -1.693 2.561 -4.141 1.00 0.00 C ATOM 0 H LEU A 18 -0.984 3.772 0.457 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.190 1.172 -0.481 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.054 2.684 -1.315 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.848 3.781 -1.959 1.00 0.00 H new ATOM 0 HG LEU A 18 0.107 1.768 -3.263 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.474 -0.110 -3.623 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.004 0.014 -1.911 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.595 0.609 -2.442 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.617 1.947 -5.038 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.742 2.681 -3.871 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.254 3.540 -4.333 1.00 0.00 H new ATOM 319 N ARG A 19 1.967 3.572 -0.958 1.00 0.00 N ATOM 320 CA ARG A 19 3.367 3.838 -1.375 1.00 0.00 C ATOM 321 C ARG A 19 4.314 3.296 -0.301 1.00 0.00 C ATOM 322 O ARG A 19 5.414 2.866 -0.594 1.00 0.00 O ATOM 323 CB ARG A 19 3.467 5.364 -1.477 1.00 0.00 C ATOM 324 CG ARG A 19 4.887 5.761 -1.891 1.00 0.00 C ATOM 325 CD ARG A 19 4.890 7.212 -2.388 1.00 0.00 C ATOM 326 NE ARG A 19 6.076 7.846 -1.732 1.00 0.00 N ATOM 327 CZ ARG A 19 6.183 9.157 -1.626 1.00 0.00 C ATOM 328 NH1 ARG A 19 5.260 9.963 -2.099 1.00 0.00 N ATOM 329 NH2 ARG A 19 7.233 9.664 -1.041 1.00 0.00 N ATOM 0 H ARG A 19 1.506 4.350 -0.486 1.00 0.00 H new ATOM 0 HA ARG A 19 3.634 3.362 -2.318 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.747 5.737 -2.206 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.216 5.820 -0.519 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.567 5.654 -1.046 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.247 5.096 -2.676 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.970 7.257 -3.474 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.968 7.724 -2.115 1.00 0.00 H new ATOM 0 HE ARG A 19 6.817 7.253 -1.359 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.436 9.579 -2.561 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.367 10.973 -2.004 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.958 9.049 -0.672 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.329 10.676 -0.952 1.00 0.00 H new ATOM 343 N ASP A 20 3.882 3.292 0.943 1.00 0.00 N ATOM 344 CA ASP A 20 4.748 2.753 2.033 1.00 0.00 C ATOM 345 C ASP A 20 4.562 1.234 2.166 1.00 0.00 C ATOM 346 O ASP A 20 5.140 0.609 3.035 1.00 0.00 O ATOM 347 CB ASP A 20 4.279 3.469 3.300 1.00 0.00 C ATOM 348 CG ASP A 20 4.544 4.970 3.166 1.00 0.00 C ATOM 349 OD1 ASP A 20 5.633 5.324 2.745 1.00 0.00 O ATOM 350 OD2 ASP A 20 3.653 5.740 3.488 1.00 0.00 O ATOM 0 H ASP A 20 2.971 3.638 1.244 1.00 0.00 H new ATOM 0 HA ASP A 20 5.807 2.921 1.838 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.216 3.289 3.459 1.00 0.00 H new ATOM 0 HB3 ASP A 20 4.803 3.073 4.170 1.00 0.00 H new ATOM 355 N PHE A 21 3.776 0.633 1.301 1.00 0.00 N ATOM 356 CA PHE A 21 3.570 -0.839 1.362 1.00 0.00 C ATOM 357 C PHE A 21 4.660 -1.518 0.541 1.00 0.00 C ATOM 358 O PHE A 21 5.310 -2.445 0.995 1.00 0.00 O ATOM 359 CB PHE A 21 2.194 -1.066 0.734 1.00 0.00 C ATOM 360 CG PHE A 21 1.882 -2.539 0.738 1.00 0.00 C ATOM 361 CD1 PHE A 21 1.369 -3.142 1.891 1.00 0.00 C ATOM 362 CD2 PHE A 21 2.123 -3.303 -0.407 1.00 0.00 C ATOM 363 CE1 PHE A 21 1.096 -4.511 1.898 1.00 0.00 C ATOM 364 CE2 PHE A 21 1.848 -4.674 -0.402 1.00 0.00 C ATOM 365 CZ PHE A 21 1.334 -5.280 0.752 1.00 0.00 C ATOM 0 H PHE A 21 3.269 1.108 0.554 1.00 0.00 H new ATOM 0 HA PHE A 21 3.617 -1.243 2.373 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.433 -0.520 1.291 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.179 -0.682 -0.286 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.184 -2.549 2.775 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.521 -2.835 -1.295 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.701 -4.978 2.788 1.00 0.00 H new ATOM 0 HE2 PHE A 21 2.032 -5.265 -1.287 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.122 -6.339 0.758 1.00 0.00 H new ATOM 375 N ILE A 22 4.879 -1.047 -0.663 1.00 0.00 N ATOM 376 CA ILE A 22 5.943 -1.652 -1.507 1.00 0.00 C ATOM 377 C ILE A 22 7.298 -1.429 -0.831 1.00 0.00 C ATOM 378 O ILE A 22 8.217 -2.212 -0.991 1.00 0.00 O ATOM 379 CB ILE A 22 5.862 -0.958 -2.867 1.00 0.00 C ATOM 380 CG1 ILE A 22 4.472 -1.190 -3.470 1.00 0.00 C ATOM 381 CG2 ILE A 22 6.921 -1.544 -3.801 1.00 0.00 C ATOM 382 CD1 ILE A 22 4.325 -0.365 -4.748 1.00 0.00 C ATOM 0 H ILE A 22 4.368 -0.275 -1.091 1.00 0.00 H new ATOM 0 HA ILE A 22 5.818 -2.727 -1.635 1.00 0.00 H new ATOM 0 HB ILE A 22 6.036 0.111 -2.743 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.332 -2.248 -3.690 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.701 -0.909 -2.752 1.00 0.00 H new ATOM 0 HG21 ILE A 22 6.864 -1.050 -4.771 1.00 0.00 H new ATOM 0 HG22 ILE A 22 7.911 -1.388 -3.372 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.744 -2.612 -3.927 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.336 -0.531 -5.176 1.00 0.00 H new ATOM 0 HD12 ILE A 22 4.447 0.693 -4.514 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.087 -0.668 -5.466 1.00 0.00 H new ATOM 394 N GLU A 23 7.417 -0.386 -0.034 1.00 0.00 N ATOM 395 CA GLU A 23 8.694 -0.142 0.695 1.00 0.00 C ATOM 396 C GLU A 23 8.928 -1.308 1.660 1.00 0.00 C ATOM 397 O GLU A 23 10.030 -1.799 1.814 1.00 0.00 O ATOM 398 CB GLU A 23 8.486 1.166 1.464 1.00 0.00 C ATOM 399 CG GLU A 23 9.809 1.612 2.096 1.00 0.00 C ATOM 400 CD GLU A 23 9.842 1.198 3.570 1.00 0.00 C ATOM 401 OE1 GLU A 23 9.970 0.011 3.829 1.00 0.00 O ATOM 402 OE2 GLU A 23 9.737 2.073 4.414 1.00 0.00 O ATOM 0 H GLU A 23 6.683 0.301 0.138 1.00 0.00 H new ATOM 0 HA GLU A 23 9.557 -0.069 0.034 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.115 1.939 0.791 1.00 0.00 H new ATOM 0 HB3 GLU A 23 7.731 1.028 2.238 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.647 1.163 1.563 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.918 2.693 2.009 1.00 0.00 H new ATOM 409 N LYS A 24 7.873 -1.768 2.288 1.00 0.00 N ATOM 410 CA LYS A 24 7.979 -2.924 3.228 1.00 0.00 C ATOM 411 C LYS A 24 7.683 -4.246 2.491 1.00 0.00 C ATOM 412 O LYS A 24 7.604 -5.298 3.094 1.00 0.00 O ATOM 413 CB LYS A 24 6.910 -2.659 4.286 1.00 0.00 C ATOM 414 CG LYS A 24 7.505 -1.828 5.432 1.00 0.00 C ATOM 415 CD LYS A 24 7.731 -2.720 6.656 1.00 0.00 C ATOM 416 CE LYS A 24 6.435 -2.814 7.464 1.00 0.00 C ATOM 417 NZ LYS A 24 6.722 -3.807 8.537 1.00 0.00 N ATOM 0 H LYS A 24 6.933 -1.386 2.187 1.00 0.00 H new ATOM 0 HA LYS A 24 8.977 -3.017 3.657 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.068 -2.130 3.840 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.525 -3.603 4.671 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.448 -1.381 5.118 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.833 -1.009 5.687 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.049 -3.714 6.341 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.529 -2.311 7.275 1.00 0.00 H new ATOM 0 HE2 LYS A 24 6.161 -1.846 7.884 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.603 -3.137 6.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.879 -3.926 9.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.973 -4.720 8.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.514 -3.469 9.120 1.00 0.00 H new ATOM 431 N PHE A 25 7.518 -4.190 1.191 1.00 0.00 N ATOM 432 CA PHE A 25 7.225 -5.423 0.392 1.00 0.00 C ATOM 433 C PHE A 25 8.530 -6.100 -0.066 1.00 0.00 C ATOM 434 O PHE A 25 8.513 -7.057 -0.815 1.00 0.00 O ATOM 435 CB PHE A 25 6.438 -4.869 -0.799 1.00 0.00 C ATOM 436 CG PHE A 25 6.151 -5.912 -1.848 1.00 0.00 C ATOM 437 CD1 PHE A 25 5.904 -7.244 -1.503 1.00 0.00 C ATOM 438 CD2 PHE A 25 6.121 -5.514 -3.186 1.00 0.00 C ATOM 439 CE1 PHE A 25 5.629 -8.183 -2.503 1.00 0.00 C ATOM 440 CE2 PHE A 25 5.847 -6.450 -4.188 1.00 0.00 C ATOM 441 CZ PHE A 25 5.601 -7.787 -3.846 1.00 0.00 C ATOM 0 H PHE A 25 7.575 -3.332 0.643 1.00 0.00 H new ATOM 0 HA PHE A 25 6.682 -6.187 0.948 1.00 0.00 H new ATOM 0 HB2 PHE A 25 5.497 -4.450 -0.443 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.000 -4.051 -1.251 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.925 -7.548 -0.467 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.309 -4.483 -3.447 1.00 0.00 H new ATOM 0 HE1 PHE A 25 5.438 -9.213 -2.239 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.825 -6.143 -5.223 1.00 0.00 H new ATOM 0 HZ PHE A 25 5.390 -8.512 -4.618 1.00 0.00 H new ATOM 451 N LYS A 26 9.663 -5.595 0.364 1.00 0.00 N ATOM 452 CA LYS A 26 10.983 -6.181 -0.046 1.00 0.00 C ATOM 453 C LYS A 26 11.101 -6.137 -1.565 1.00 0.00 C ATOM 454 O LYS A 26 11.695 -6.998 -2.186 1.00 0.00 O ATOM 455 CB LYS A 26 11.003 -7.628 0.471 1.00 0.00 C ATOM 456 CG LYS A 26 11.585 -7.657 1.885 1.00 0.00 C ATOM 457 CD LYS A 26 12.331 -8.976 2.103 1.00 0.00 C ATOM 458 CE LYS A 26 12.289 -9.348 3.588 1.00 0.00 C ATOM 459 NZ LYS A 26 11.145 -10.294 3.713 1.00 0.00 N ATOM 0 H LYS A 26 9.731 -4.792 0.989 1.00 0.00 H new ATOM 0 HA LYS A 26 11.824 -5.624 0.367 1.00 0.00 H new ATOM 0 HB2 LYS A 26 9.993 -8.038 0.474 1.00 0.00 H new ATOM 0 HB3 LYS A 26 11.600 -8.254 -0.192 1.00 0.00 H new ATOM 0 HG2 LYS A 26 12.263 -6.816 2.028 1.00 0.00 H new ATOM 0 HG3 LYS A 26 10.787 -7.552 2.620 1.00 0.00 H new ATOM 0 HD2 LYS A 26 11.876 -9.766 1.506 1.00 0.00 H new ATOM 0 HD3 LYS A 26 13.365 -8.881 1.770 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.223 -9.813 3.906 1.00 0.00 H new ATOM 0 HE3 LYS A 26 12.143 -8.467 4.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 11.051 -10.596 4.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 10.269 -9.822 3.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 11.315 -11.126 3.113 1.00 0.00 H new ATOM 473 N GLY A 27 10.526 -5.127 -2.158 1.00 0.00 N ATOM 474 CA GLY A 27 10.574 -4.984 -3.633 1.00 0.00 C ATOM 475 C GLY A 27 10.826 -3.518 -3.986 1.00 0.00 C ATOM 476 O GLY A 27 11.652 -3.201 -4.819 1.00 0.00 O ATOM 0 H GLY A 27 10.019 -4.387 -1.673 1.00 0.00 H new ATOM 0 HA2 GLY A 27 11.364 -5.611 -4.046 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.636 -5.321 -4.074 1.00 0.00 H new ATOM 480 N ARG A 28 10.116 -2.618 -3.346 1.00 0.00 N ATOM 481 CA ARG A 28 10.295 -1.155 -3.617 1.00 0.00 C ATOM 482 C ARG A 28 10.149 -0.859 -5.114 1.00 0.00 C ATOM 483 O ARG A 28 9.055 -0.511 -5.525 1.00 0.00 O ATOM 484 CB ARG A 28 11.711 -0.821 -3.137 1.00 0.00 C ATOM 485 CG ARG A 28 11.685 -0.536 -1.634 1.00 0.00 C ATOM 486 CD ARG A 28 13.031 -0.925 -1.016 1.00 0.00 C ATOM 487 NE ARG A 28 13.927 0.240 -1.285 1.00 0.00 N ATOM 488 CZ ARG A 28 13.830 1.357 -0.592 1.00 0.00 C ATOM 489 NH1 ARG A 28 12.949 1.494 0.373 1.00 0.00 N ATOM 490 NH2 ARG A 28 14.630 2.350 -0.869 1.00 0.00 N ATOM 491 OXT ARG A 28 11.136 -0.983 -5.821 1.00 0.00 O ATOM 0 H ARG A 28 9.413 -2.837 -2.640 1.00 0.00 H new ATOM 0 HA ARG A 28 9.542 -0.555 -3.105 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.384 -1.652 -3.349 1.00 0.00 H new ATOM 0 HB3 ARG A 28 12.094 0.045 -3.676 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.484 0.521 -1.457 1.00 0.00 H new ATOM 0 HG3 ARG A 28 10.880 -1.098 -1.161 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.936 -1.112 0.054 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.423 -1.837 -1.465 1.00 0.00 H new ATOM 0 HE ARG A 28 14.629 0.169 -2.021 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.319 0.725 0.601 1.00 0.00 H new ATOM 0 HH12 ARG A 28 12.895 2.369 0.894 1.00 0.00 H new ATOM 0 HH21 ARG A 28 15.320 2.256 -1.614 1.00 0.00 H new ATOM 0 HH22 ARG A 28 14.565 3.220 -0.340 1.00 0.00 H new TER 505 ARG A 28 END