USER MOD reduce.3.24.130724 H: found=0, std=0, add=391, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 389 hydrogens (0 hets) 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 13 SER OG : rot 75:sc= 0.779 USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -159:sc= -0.075 (180deg=-0.603) USER MOD Single : A 1 MET N :NH3+ -133:sc= -0.0104 (180deg=-0.336) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.083) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= -0.0188 USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-1!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -11:sc= 0.203 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HE2:sc= -0.0162 K(o=-0.016,f=-1.3!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.0771 K(o=-0.077,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 8.655 -0.843 17.836 1.00 1.00 N ATOM 2 CA MET A 1 8.017 -0.796 16.489 1.00 1.00 C ATOM 3 C MET A 1 8.085 0.627 15.946 1.00 1.00 C ATOM 4 O MET A 1 7.053 1.263 15.720 1.00 1.00 O ATOM 5 CB MET A 1 6.551 -1.234 16.606 1.00 1.00 C ATOM 6 CG MET A 1 6.464 -2.709 17.012 1.00 1.00 C ATOM 7 SD MET A 1 7.237 -3.756 15.744 1.00 1.00 S ATOM 8 CE MET A 1 5.991 -3.564 14.440 1.00 1.00 C ATOM 0 H1 MET A 1 9.304 -1.655 17.885 1.00 1.00 H new ATOM 0 H2 MET A 1 9.187 0.036 17.999 1.00 1.00 H new ATOM 0 H3 MET A 1 7.920 -0.943 18.565 1.00 1.00 H new ATOM 0 HA MET A 1 8.543 -1.467 15.810 1.00 1.00 H new ATOM 0 HB2 MET A 1 6.038 -0.617 17.344 1.00 1.00 H new ATOM 0 HB3 MET A 1 6.042 -1.082 15.654 1.00 1.00 H new ATOM 0 HG2 MET A 1 6.961 -2.860 17.971 1.00 1.00 H new ATOM 0 HG3 MET A 1 5.421 -2.996 17.145 1.00 1.00 H new ATOM 0 HE1 MET A 1 6.071 -4.392 13.736 1.00 1.00 H new ATOM 0 HE2 MET A 1 4.996 -3.561 14.885 1.00 1.00 H new ATOM 0 HE3 MET A 1 6.156 -2.624 13.914 1.00 1.00 H new ATOM 20 N ALA A 2 9.299 1.124 15.734 1.00 1.00 N ATOM 21 CA ALA A 2 9.469 2.476 15.219 1.00 1.00 C ATOM 22 C ALA A 2 8.902 2.582 13.811 1.00 1.00 C ATOM 23 O ALA A 2 9.032 1.663 13.001 1.00 1.00 O ATOM 24 CB ALA A 2 10.950 2.858 15.203 1.00 1.00 C ATOM 0 H ALA A 2 10.168 0.619 15.908 1.00 1.00 H new ATOM 0 HA ALA A 2 8.930 3.161 15.874 1.00 1.00 H new ATOM 0 HB1 ALA A 2 11.060 3.871 14.816 1.00 1.00 H new ATOM 0 HB2 ALA A 2 11.349 2.812 16.216 1.00 1.00 H new ATOM 0 HB3 ALA A 2 11.498 2.164 14.566 1.00 1.00 H new ATOM 30 N GLU A 3 8.274 3.718 13.533 1.00 1.00 N ATOM 31 CA GLU A 3 7.685 3.957 12.227 1.00 1.00 C ATOM 32 C GLU A 3 8.771 3.982 11.156 1.00 1.00 C ATOM 33 O GLU A 3 9.848 4.548 11.359 1.00 1.00 O ATOM 34 CB GLU A 3 6.922 5.287 12.238 1.00 1.00 C ATOM 35 CG GLU A 3 5.699 5.164 13.156 1.00 1.00 C ATOM 36 CD GLU A 3 4.954 6.493 13.221 1.00 1.00 C ATOM 37 OE1 GLU A 3 5.354 7.410 12.525 1.00 1.00 O ATOM 38 OE2 GLU A 3 3.993 6.575 13.968 1.00 1.00 O ATOM 0 H GLU A 3 8.161 4.485 14.195 1.00 1.00 H new ATOM 0 HA GLU A 3 6.989 3.150 11.998 1.00 1.00 H new ATOM 0 HB2 GLU A 3 7.573 6.089 12.586 1.00 1.00 H new ATOM 0 HB3 GLU A 3 6.607 5.547 11.227 1.00 1.00 H new ATOM 0 HG2 GLU A 3 5.034 4.384 12.786 1.00 1.00 H new ATOM 0 HG3 GLU A 3 6.014 4.866 14.156 1.00 1.00 H new ATOM 45 N ALA A 4 8.480 3.364 10.017 1.00 1.00 N ATOM 46 CA ALA A 4 9.429 3.316 8.910 1.00 1.00 C ATOM 47 C ALA A 4 9.717 4.729 8.412 1.00 1.00 C ATOM 48 O ALA A 4 10.839 5.043 8.014 1.00 1.00 O ATOM 49 CB ALA A 4 8.858 2.470 7.767 1.00 1.00 C ATOM 0 H ALA A 4 7.595 2.890 9.836 1.00 1.00 H new ATOM 0 HA ALA A 4 10.357 2.863 9.259 1.00 1.00 H new ATOM 0 HB1 ALA A 4 9.573 2.439 6.945 1.00 1.00 H new ATOM 0 HB2 ALA A 4 8.671 1.457 8.123 1.00 1.00 H new ATOM 0 HB3 ALA A 4 7.924 2.911 7.419 1.00 1.00 H new ATOM 55 N HIS A 5 8.688 5.572 8.438 1.00 1.00 N ATOM 56 CA HIS A 5 8.821 6.954 7.988 1.00 1.00 C ATOM 57 C HIS A 5 8.644 7.934 9.149 1.00 1.00 C ATOM 58 O HIS A 5 7.839 7.707 10.054 1.00 1.00 O ATOM 59 CB HIS A 5 7.782 7.249 6.905 1.00 1.00 C ATOM 60 CG HIS A 5 8.114 6.461 5.665 1.00 1.00 C ATOM 61 ND1 HIS A 5 7.681 5.157 5.481 1.00 1.00 N ATOM 62 CD2 HIS A 5 8.847 6.776 4.545 1.00 1.00 C ATOM 63 CE1 HIS A 5 8.152 4.739 4.291 1.00 1.00 C ATOM 64 NE2 HIS A 5 8.870 5.685 3.680 1.00 1.00 N ATOM 0 H HIS A 5 7.755 5.323 8.765 1.00 1.00 H new ATOM 0 HA HIS A 5 9.824 7.082 7.581 1.00 1.00 H new ATOM 0 HB2 HIS A 5 6.786 6.986 7.260 1.00 1.00 H new ATOM 0 HB3 HIS A 5 7.769 8.315 6.679 1.00 1.00 H new ATOM 0 HD2 HIS A 5 9.331 7.724 4.364 1.00 1.00 H new ATOM 0 HE1 HIS A 5 7.971 3.757 3.880 1.00 1.00 H new ATOM 0 HE2 HIS A 5 9.335 5.622 2.774 1.00 1.00 H new ATOM 72 N GLN A 6 9.409 9.024 9.109 1.00 1.00 N ATOM 73 CA GLN A 6 9.349 10.045 10.153 1.00 1.00 C ATOM 74 C GLN A 6 8.888 11.376 9.572 1.00 1.00 C ATOM 75 O GLN A 6 9.461 11.874 8.605 1.00 1.00 O ATOM 76 CB GLN A 6 10.725 10.201 10.794 1.00 1.00 C ATOM 77 CG GLN A 6 11.034 8.917 11.559 1.00 1.00 C ATOM 78 CD GLN A 6 12.433 8.960 12.150 1.00 1.00 C ATOM 79 OE1 GLN A 6 13.138 9.960 12.022 1.00 1.00 O ATOM 80 NE2 GLN A 6 12.878 7.917 12.795 1.00 1.00 N ATOM 0 H GLN A 6 10.078 9.222 8.365 1.00 1.00 H new ATOM 0 HA GLN A 6 8.630 9.734 10.911 1.00 1.00 H new ATOM 0 HB2 GLN A 6 11.483 10.383 10.032 1.00 1.00 H new ATOM 0 HB3 GLN A 6 10.738 11.058 11.467 1.00 1.00 H new ATOM 0 HG2 GLN A 6 10.303 8.779 12.355 1.00 1.00 H new ATOM 0 HG3 GLN A 6 10.943 8.060 10.891 1.00 1.00 H new ATOM 0 HE21 GLN A 6 12.288 7.091 12.898 1.00 1.00 H new ATOM 0 HE22 GLN A 6 13.815 7.928 13.197 1.00 1.00 H new ATOM 89 N ALA A 7 7.845 11.947 10.167 1.00 1.00 N ATOM 90 CA ALA A 7 7.306 13.220 9.702 1.00 1.00 C ATOM 91 C ALA A 7 8.324 14.345 9.869 1.00 1.00 C ATOM 92 O ALA A 7 8.416 15.237 9.024 1.00 1.00 O ATOM 93 CB ALA A 7 6.045 13.573 10.486 1.00 1.00 C ATOM 0 H ALA A 7 7.358 11.549 10.970 1.00 1.00 H new ATOM 0 HA ALA A 7 7.070 13.113 8.643 1.00 1.00 H new ATOM 0 HB1 ALA A 7 5.651 14.525 10.131 1.00 1.00 H new ATOM 0 HB2 ALA A 7 5.297 12.794 10.342 1.00 1.00 H new ATOM 0 HB3 ALA A 7 6.286 13.653 11.546 1.00 1.00 H new ATOM 99 N VAL A 8 9.075 14.302 10.970 1.00 1.00 N ATOM 100 CA VAL A 8 10.073 15.333 11.247 1.00 1.00 C ATOM 101 C VAL A 8 11.464 14.708 11.307 1.00 1.00 C ATOM 102 O VAL A 8 11.679 13.713 11.998 1.00 1.00 O ATOM 103 CB VAL A 8 9.745 16.009 12.589 1.00 1.00 C ATOM 104 CG1 VAL A 8 10.900 16.914 13.039 1.00 1.00 C ATOM 105 CG2 VAL A 8 8.476 16.850 12.436 1.00 1.00 C ATOM 0 H VAL A 8 9.012 13.571 11.678 1.00 1.00 H new ATOM 0 HA VAL A 8 10.056 16.077 10.451 1.00 1.00 H new ATOM 0 HB VAL A 8 9.594 15.234 13.341 1.00 1.00 H new ATOM 0 HG11 VAL A 8 10.646 17.382 13.990 1.00 1.00 H new ATOM 0 HG12 VAL A 8 11.805 16.318 13.158 1.00 1.00 H new ATOM 0 HG13 VAL A 8 11.071 17.686 12.289 1.00 1.00 H new ATOM 0 HG21 VAL A 8 8.241 17.330 13.386 1.00 1.00 H new ATOM 0 HG22 VAL A 8 8.635 17.612 11.673 1.00 1.00 H new ATOM 0 HG23 VAL A 8 7.647 16.207 12.140 1.00 1.00 H new ATOM 115 N GLY A 9 12.402 15.298 10.577 1.00 1.00 N ATOM 116 CA GLY A 9 13.765 14.783 10.548 1.00 1.00 C ATOM 117 C GLY A 9 14.658 15.672 9.691 1.00 1.00 C ATOM 118 O GLY A 9 14.235 16.735 9.235 1.00 1.00 O ATOM 0 H GLY A 9 12.247 16.126 10.002 1.00 1.00 H new ATOM 0 HA2 GLY A 9 14.161 14.731 11.562 1.00 1.00 H new ATOM 0 HA3 GLY A 9 13.767 13.767 10.152 1.00 1.00 H new ATOM 122 N PHE A 10 15.893 15.232 9.464 1.00 1.00 N ATOM 123 CA PHE A 10 16.823 16.005 8.652 1.00 1.00 C ATOM 124 C PHE A 10 16.659 15.655 7.178 1.00 1.00 C ATOM 125 O PHE A 10 16.710 14.487 6.791 1.00 1.00 O ATOM 126 CB PHE A 10 18.262 15.745 9.097 1.00 1.00 C ATOM 127 CG PHE A 10 19.210 16.491 8.192 1.00 1.00 C ATOM 128 CD1 PHE A 10 19.377 17.876 8.328 1.00 1.00 C ATOM 129 CD2 PHE A 10 19.929 15.793 7.218 1.00 1.00 C ATOM 130 CE1 PHE A 10 20.263 18.561 7.486 1.00 1.00 C ATOM 131 CE2 PHE A 10 20.813 16.476 6.377 1.00 1.00 C ATOM 132 CZ PHE A 10 20.981 17.859 6.510 1.00 1.00 C ATOM 0 H PHE A 10 16.268 14.355 9.826 1.00 1.00 H new ATOM 0 HA PHE A 10 16.601 17.064 8.787 1.00 1.00 H new ATOM 0 HB2 PHE A 10 18.399 16.067 10.129 1.00 1.00 H new ATOM 0 HB3 PHE A 10 18.477 14.677 9.065 1.00 1.00 H new ATOM 0 HD1 PHE A 10 18.823 18.415 9.082 1.00 1.00 H new ATOM 0 HD2 PHE A 10 19.802 14.725 7.115 1.00 1.00 H new ATOM 0 HE1 PHE A 10 20.392 19.628 7.590 1.00 1.00 H new ATOM 0 HE2 PHE A 10 21.367 15.935 5.624 1.00 1.00 H new ATOM 0 HZ PHE A 10 21.664 18.385 5.860 1.00 1.00 H new ATOM 142 N ARG A 11 16.433 16.678 6.367 1.00 1.00 N ATOM 143 CA ARG A 11 16.229 16.490 4.934 1.00 1.00 C ATOM 144 C ARG A 11 17.226 15.476 4.359 1.00 1.00 C ATOM 145 O ARG A 11 18.217 15.147 5.011 1.00 1.00 O ATOM 146 CB ARG A 11 16.380 17.831 4.213 1.00 1.00 C ATOM 147 CG ARG A 11 14.999 18.359 3.817 1.00 1.00 C ATOM 148 CD ARG A 11 14.148 18.570 5.071 1.00 1.00 C ATOM 149 NE ARG A 11 13.376 19.802 4.951 1.00 1.00 N ATOM 150 CZ ARG A 11 12.821 20.374 6.014 1.00 1.00 C ATOM 151 NH1 ARG A 11 12.955 19.827 7.192 1.00 1.00 N ATOM 152 NH2 ARG A 11 12.139 21.480 5.877 1.00 1.00 N ATOM 0 H ARG A 11 16.386 17.649 6.675 1.00 1.00 H new ATOM 0 HA ARG A 11 15.223 16.100 4.780 1.00 1.00 H new ATOM 0 HB2 ARG A 11 16.883 18.549 4.861 1.00 1.00 H new ATOM 0 HB3 ARG A 11 17.003 17.711 3.326 1.00 1.00 H new ATOM 0 HG2 ARG A 11 15.100 19.298 3.273 1.00 1.00 H new ATOM 0 HG3 ARG A 11 14.508 17.653 3.147 1.00 1.00 H new ATOM 0 HD2 ARG A 11 13.476 17.723 5.211 1.00 1.00 H new ATOM 0 HD3 ARG A 11 14.789 18.618 5.951 1.00 1.00 H new ATOM 0 HE ARG A 11 13.260 20.232 4.034 1.00 1.00 H new ATOM 0 HH11 ARG A 11 13.485 18.962 7.295 1.00 1.00 H new ATOM 0 HH12 ARG A 11 12.530 20.265 8.009 1.00 1.00 H new ATOM 0 HH21 ARG A 11 12.033 21.903 4.955 1.00 1.00 H new ATOM 0 HH22 ARG A 11 11.712 21.920 6.692 1.00 1.00 H new ATOM 166 N PRO A 12 16.998 14.979 3.152 1.00 1.00 N ATOM 167 CA PRO A 12 17.922 13.993 2.516 1.00 1.00 C ATOM 168 C PRO A 12 19.313 14.576 2.328 1.00 1.00 C ATOM 169 O PRO A 12 19.463 15.760 2.031 1.00 1.00 O ATOM 170 CB PRO A 12 17.302 13.701 1.145 1.00 1.00 C ATOM 171 CG PRO A 12 15.900 14.203 1.202 1.00 1.00 C ATOM 172 CD PRO A 12 15.857 15.293 2.268 1.00 1.00 C ATOM 0 HA PRO A 12 18.035 13.102 3.134 1.00 1.00 H new ATOM 0 HB2 PRO A 12 17.861 14.198 0.352 1.00 1.00 H new ATOM 0 HB3 PRO A 12 17.324 12.633 0.928 1.00 1.00 H new ATOM 0 HG2 PRO A 12 15.593 14.599 0.234 1.00 1.00 H new ATOM 0 HG3 PRO A 12 15.211 13.395 1.449 1.00 1.00 H new ATOM 0 HD2 PRO A 12 15.955 16.285 1.828 1.00 1.00 H new ATOM 0 HD3 PRO A 12 14.914 15.279 2.814 1.00 1.00 H new ATOM 180 N SER A 13 20.327 13.744 2.494 1.00 1.00 N ATOM 181 CA SER A 13 21.697 14.206 2.326 1.00 1.00 C ATOM 182 C SER A 13 22.054 14.276 0.846 1.00 1.00 C ATOM 183 O SER A 13 21.407 13.639 0.016 1.00 1.00 O ATOM 184 CB SER A 13 22.655 13.265 3.053 1.00 1.00 C ATOM 185 OG SER A 13 22.672 12.009 2.389 1.00 1.00 O ATOM 0 H SER A 13 20.232 12.759 2.741 1.00 1.00 H new ATOM 0 HA SER A 13 21.787 15.205 2.753 1.00 1.00 H new ATOM 0 HB2 SER A 13 23.658 13.692 3.073 1.00 1.00 H new ATOM 0 HB3 SER A 13 22.342 13.138 4.089 1.00 1.00 H new ATOM 0 HG SER A 13 23.187 12.085 1.559 1.00 1.00 H new ATOM 191 N LEU A 14 23.092 15.041 0.515 1.00 1.00 N ATOM 192 CA LEU A 14 23.512 15.160 -0.875 1.00 1.00 C ATOM 193 C LEU A 14 23.957 13.796 -1.386 1.00 1.00 C ATOM 194 O LEU A 14 23.629 13.408 -2.508 1.00 1.00 O ATOM 195 CB LEU A 14 24.654 16.173 -1.010 1.00 1.00 C ATOM 196 CG LEU A 14 24.126 17.574 -0.694 1.00 1.00 C ATOM 197 CD1 LEU A 14 25.292 18.555 -0.673 1.00 1.00 C ATOM 198 CD2 LEU A 14 23.116 18.028 -1.752 1.00 1.00 C ATOM 0 H LEU A 14 23.648 15.579 1.180 1.00 1.00 H new ATOM 0 HA LEU A 14 22.671 15.515 -1.471 1.00 1.00 H new ATOM 0 HB2 LEU A 14 25.466 15.916 -0.330 1.00 1.00 H new ATOM 0 HB3 LEU A 14 25.063 16.145 -2.020 1.00 1.00 H new ATOM 0 HG LEU A 14 23.631 17.547 0.277 1.00 1.00 H new ATOM 0 HD11 LEU A 14 24.922 19.555 -0.448 1.00 1.00 H new ATOM 0 HD12 LEU A 14 26.008 18.253 0.091 1.00 1.00 H new ATOM 0 HD13 LEU A 14 25.781 18.560 -1.647 1.00 1.00 H new ATOM 0 HD21 LEU A 14 22.755 19.027 -1.506 1.00 1.00 H new ATOM 0 HD22 LEU A 14 23.597 18.047 -2.730 1.00 1.00 H new ATOM 0 HD23 LEU A 14 22.276 17.334 -1.775 1.00 1.00 H new ATOM 210 N THR A 15 24.685 13.061 -0.544 1.00 1.00 N ATOM 211 CA THR A 15 25.146 11.725 -0.915 1.00 1.00 C ATOM 212 C THR A 15 24.043 10.701 -0.631 1.00 1.00 C ATOM 213 O THR A 15 23.079 10.996 0.078 1.00 1.00 O ATOM 214 CB THR A 15 26.402 11.346 -0.117 1.00 1.00 C ATOM 215 OG1 THR A 15 26.066 11.205 1.253 1.00 1.00 O ATOM 216 CG2 THR A 15 27.467 12.437 -0.259 1.00 1.00 C ATOM 0 H THR A 15 24.965 13.365 0.389 1.00 1.00 H new ATOM 0 HA THR A 15 25.387 11.726 -1.978 1.00 1.00 H new ATOM 0 HB THR A 15 26.795 10.406 -0.504 1.00 1.00 H new ATOM 0 HG1 THR A 15 26.867 10.961 1.763 1.00 1.00 H new ATOM 0 HG21 THR A 15 28.353 12.157 0.311 1.00 1.00 H new ATOM 0 HG22 THR A 15 27.733 12.551 -1.310 1.00 1.00 H new ATOM 0 HG23 THR A 15 27.074 13.380 0.121 1.00 1.00 H new ATOM 224 N SER A 16 24.185 9.503 -1.191 1.00 1.00 N ATOM 225 CA SER A 16 23.189 8.455 -0.993 1.00 1.00 C ATOM 226 C SER A 16 23.343 7.823 0.388 1.00 1.00 C ATOM 227 O SER A 16 24.405 7.905 1.004 1.00 1.00 O ATOM 228 CB SER A 16 23.347 7.379 -2.064 1.00 1.00 C ATOM 229 OG SER A 16 24.327 6.440 -1.643 1.00 1.00 O ATOM 0 H SER A 16 24.973 9.235 -1.781 1.00 1.00 H new ATOM 0 HA SER A 16 22.198 8.903 -1.068 1.00 1.00 H new ATOM 0 HB2 SER A 16 22.395 6.877 -2.235 1.00 1.00 H new ATOM 0 HB3 SER A 16 23.643 7.832 -3.010 1.00 1.00 H new ATOM 0 HG SER A 16 24.430 5.746 -2.327 1.00 1.00 H new ATOM 235 N ASP A 17 22.276 7.187 0.861 1.00 1.00 N ATOM 236 CA ASP A 17 22.293 6.536 2.168 1.00 1.00 C ATOM 237 C ASP A 17 23.199 5.311 2.157 1.00 1.00 C ATOM 238 O ASP A 17 23.252 4.576 1.172 1.00 1.00 O ATOM 239 CB ASP A 17 20.872 6.120 2.551 1.00 1.00 C ATOM 240 CG ASP A 17 20.049 7.344 2.930 1.00 1.00 C ATOM 241 OD1 ASP A 17 20.640 8.389 3.151 1.00 1.00 O ATOM 242 OD2 ASP A 17 18.837 7.219 2.997 1.00 1.00 O ATOM 0 H ASP A 17 21.390 7.108 0.361 1.00 1.00 H new ATOM 0 HA ASP A 17 22.682 7.244 2.900 1.00 1.00 H new ATOM 0 HB2 ASP A 17 20.400 5.600 1.717 1.00 1.00 H new ATOM 0 HB3 ASP A 17 20.903 5.421 3.387 1.00 1.00 H new ATOM 247 N GLY A 18 23.916 5.096 3.256 1.00 1.00 N ATOM 248 CA GLY A 18 24.816 3.953 3.352 1.00 1.00 C ATOM 249 C GLY A 18 26.104 4.206 2.575 1.00 1.00 C ATOM 250 O GLY A 18 26.809 3.271 2.207 1.00 1.00 O ATOM 0 H GLY A 18 23.892 5.691 4.084 1.00 1.00 H new ATOM 0 HA2 GLY A 18 25.051 3.757 4.398 1.00 1.00 H new ATOM 0 HA3 GLY A 18 24.322 3.062 2.964 1.00 1.00 H new ATOM 254 N ALA A 19 26.399 5.476 2.329 1.00 1.00 N ATOM 255 CA ALA A 19 27.603 5.856 1.595 1.00 1.00 C ATOM 256 C ALA A 19 28.866 5.387 2.319 1.00 1.00 C ATOM 257 O ALA A 19 29.916 5.213 1.706 1.00 1.00 O ATOM 258 CB ALA A 19 27.646 7.377 1.447 1.00 1.00 C ATOM 0 H ALA A 19 25.822 6.262 2.627 1.00 1.00 H new ATOM 0 HA ALA A 19 27.570 5.379 0.615 1.00 1.00 H new ATOM 0 HB1 ALA A 19 28.544 7.664 0.899 1.00 1.00 H new ATOM 0 HB2 ALA A 19 26.765 7.715 0.902 1.00 1.00 H new ATOM 0 HB3 ALA A 19 27.660 7.838 2.434 1.00 1.00 H new ATOM 264 N GLU A 20 28.760 5.215 3.630 1.00 1.00 N ATOM 265 CA GLU A 20 29.900 4.802 4.447 1.00 1.00 C ATOM 266 C GLU A 20 30.418 3.418 4.029 1.00 1.00 C ATOM 267 O GLU A 20 31.614 3.151 4.120 1.00 1.00 O ATOM 268 CB GLU A 20 29.480 4.794 5.927 1.00 1.00 C ATOM 269 CG GLU A 20 30.678 4.476 6.837 1.00 1.00 C ATOM 270 CD GLU A 20 31.662 5.644 6.853 1.00 1.00 C ATOM 271 OE1 GLU A 20 31.338 6.678 6.296 1.00 1.00 O ATOM 272 OE2 GLU A 20 32.727 5.487 7.424 1.00 1.00 O ATOM 0 H GLU A 20 27.896 5.355 4.154 1.00 1.00 H new ATOM 0 HA GLU A 20 30.714 5.512 4.298 1.00 1.00 H new ATOM 0 HB2 GLU A 20 29.062 5.764 6.196 1.00 1.00 H new ATOM 0 HB3 GLU A 20 28.694 4.054 6.082 1.00 1.00 H new ATOM 0 HG2 GLU A 20 30.329 4.273 7.849 1.00 1.00 H new ATOM 0 HG3 GLU A 20 31.180 3.575 6.486 1.00 1.00 H new ATOM 279 N VAL A 21 29.520 2.537 3.589 1.00 1.00 N ATOM 280 CA VAL A 21 29.919 1.184 3.189 1.00 1.00 C ATOM 281 C VAL A 21 30.928 1.221 2.038 1.00 1.00 C ATOM 282 O VAL A 21 31.733 0.302 1.884 1.00 1.00 O ATOM 283 CB VAL A 21 28.680 0.377 2.785 1.00 1.00 C ATOM 284 CG1 VAL A 21 28.079 0.956 1.512 1.00 1.00 C ATOM 285 CG2 VAL A 21 29.045 -1.089 2.534 1.00 1.00 C ATOM 0 H VAL A 21 28.522 2.730 3.500 1.00 1.00 H new ATOM 0 HA VAL A 21 30.402 0.702 4.039 1.00 1.00 H new ATOM 0 HB VAL A 21 27.959 0.433 3.600 1.00 1.00 H new ATOM 0 HG11 VAL A 21 27.199 0.378 1.230 1.00 1.00 H new ATOM 0 HG12 VAL A 21 27.792 1.993 1.684 1.00 1.00 H new ATOM 0 HG13 VAL A 21 28.815 0.911 0.709 1.00 1.00 H new ATOM 0 HG21 VAL A 21 28.151 -1.643 2.249 1.00 1.00 H new ATOM 0 HG22 VAL A 21 29.780 -1.149 1.732 1.00 1.00 H new ATOM 0 HG23 VAL A 21 29.464 -1.520 3.443 1.00 1.00 H new ATOM 295 N GLU A 22 30.888 2.279 1.235 1.00 1.00 N ATOM 296 CA GLU A 22 31.813 2.407 0.114 1.00 1.00 C ATOM 297 C GLU A 22 33.258 2.462 0.610 1.00 1.00 C ATOM 298 O GLU A 22 34.148 1.851 0.017 1.00 1.00 O ATOM 299 CB GLU A 22 31.499 3.686 -0.663 1.00 1.00 C ATOM 300 CG GLU A 22 32.443 3.816 -1.859 1.00 1.00 C ATOM 301 CD GLU A 22 32.105 5.075 -2.644 1.00 1.00 C ATOM 302 OE1 GLU A 22 31.358 5.888 -2.125 1.00 1.00 O ATOM 303 OE2 GLU A 22 32.594 5.207 -3.752 1.00 1.00 O ATOM 0 H GLU A 22 30.232 3.053 1.337 1.00 1.00 H new ATOM 0 HA GLU A 22 31.696 1.538 -0.533 1.00 1.00 H new ATOM 0 HB2 GLU A 22 30.464 3.668 -1.006 1.00 1.00 H new ATOM 0 HB3 GLU A 22 31.604 4.553 -0.010 1.00 1.00 H new ATOM 0 HG2 GLU A 22 33.477 3.856 -1.516 1.00 1.00 H new ATOM 0 HG3 GLU A 22 32.354 2.940 -2.502 1.00 1.00 H new ATOM 310 N LEU A 23 33.480 3.198 1.695 1.00 1.00 N ATOM 311 CA LEU A 23 34.820 3.333 2.265 1.00 1.00 C ATOM 312 C LEU A 23 34.862 2.719 3.664 1.00 1.00 C ATOM 313 O LEU A 23 34.026 3.033 4.511 1.00 1.00 O ATOM 314 CB LEU A 23 35.208 4.815 2.353 1.00 1.00 C ATOM 315 CG LEU A 23 35.163 5.462 0.964 1.00 1.00 C ATOM 316 CD1 LEU A 23 35.508 6.949 1.085 1.00 1.00 C ATOM 317 CD2 LEU A 23 36.178 4.789 0.038 1.00 1.00 C ATOM 0 H LEU A 23 32.754 3.709 2.197 1.00 1.00 H new ATOM 0 HA LEU A 23 35.525 2.810 1.619 1.00 1.00 H new ATOM 0 HB2 LEU A 23 34.528 5.336 3.026 1.00 1.00 H new ATOM 0 HB3 LEU A 23 36.209 4.911 2.774 1.00 1.00 H new ATOM 0 HG LEU A 23 34.162 5.343 0.550 1.00 1.00 H new ATOM 0 HD11 LEU A 23 35.477 7.411 0.098 1.00 1.00 H new ATOM 0 HD12 LEU A 23 34.785 7.438 1.738 1.00 1.00 H new ATOM 0 HD13 LEU A 23 36.508 7.057 1.505 1.00 1.00 H new ATOM 0 HD21 LEU A 23 36.138 5.256 -0.946 1.00 1.00 H new ATOM 0 HD22 LEU A 23 37.180 4.902 0.453 1.00 1.00 H new ATOM 0 HD23 LEU A 23 35.940 3.729 -0.053 1.00 1.00 H new ATOM 329 N SER A 24 35.828 1.829 3.889 1.00 1.00 N ATOM 330 CA SER A 24 35.965 1.156 5.182 1.00 1.00 C ATOM 331 C SER A 24 37.440 0.920 5.528 1.00 1.00 C ATOM 332 O SER A 24 38.330 1.196 4.723 1.00 1.00 O ATOM 333 CB SER A 24 35.201 -0.168 5.162 1.00 1.00 C ATOM 334 OG SER A 24 35.582 -0.914 4.012 1.00 1.00 O ATOM 0 H SER A 24 36.525 1.557 3.196 1.00 1.00 H new ATOM 0 HA SER A 24 35.541 1.800 5.953 1.00 1.00 H new ATOM 0 HB2 SER A 24 35.415 -0.738 6.066 1.00 1.00 H new ATOM 0 HB3 SER A 24 34.127 0.019 5.149 1.00 1.00 H new ATOM 0 HG SER A 24 35.095 -1.764 3.997 1.00 1.00 H new ATOM 340 N ALA A 25 37.689 0.464 6.755 1.00 1.00 N ATOM 341 CA ALA A 25 39.056 0.256 7.228 1.00 1.00 C ATOM 342 C ALA A 25 39.922 -0.499 6.209 1.00 1.00 C ATOM 343 O ALA A 25 41.014 -0.035 5.881 1.00 1.00 O ATOM 344 CB ALA A 25 39.041 -0.507 8.558 1.00 1.00 C ATOM 0 H ALA A 25 36.966 0.233 7.436 1.00 1.00 H new ATOM 0 HA ALA A 25 39.500 1.242 7.368 1.00 1.00 H new ATOM 0 HB1 ALA A 25 40.064 -0.657 8.903 1.00 1.00 H new ATOM 0 HB2 ALA A 25 38.488 0.068 9.301 1.00 1.00 H new ATOM 0 HB3 ALA A 25 38.560 -1.475 8.417 1.00 1.00 H new ATOM 350 N PRO A 26 39.492 -1.633 5.708 1.00 1.00 N ATOM 351 CA PRO A 26 40.307 -2.408 4.726 1.00 1.00 C ATOM 352 C PRO A 26 40.715 -1.562 3.520 1.00 1.00 C ATOM 353 O PRO A 26 41.852 -1.637 3.056 1.00 1.00 O ATOM 354 CB PRO A 26 39.386 -3.550 4.296 1.00 1.00 C ATOM 355 CG PRO A 26 38.380 -3.688 5.389 1.00 1.00 C ATOM 356 CD PRO A 26 38.214 -2.302 6.008 1.00 1.00 C ATOM 0 HA PRO A 26 41.243 -2.754 5.164 1.00 1.00 H new ATOM 0 HB2 PRO A 26 38.903 -3.327 3.345 1.00 1.00 H new ATOM 0 HB3 PRO A 26 39.946 -4.475 4.160 1.00 1.00 H new ATOM 0 HG2 PRO A 26 37.431 -4.054 4.998 1.00 1.00 H new ATOM 0 HG3 PRO A 26 38.715 -4.408 6.136 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.370 -1.767 5.573 1.00 1.00 H new ATOM 0 HD3 PRO A 26 38.035 -2.361 7.082 1.00 1.00 H new ATOM 364 N VAL A 27 39.791 -0.734 3.040 1.00 1.00 N ATOM 365 CA VAL A 27 40.074 0.156 1.918 1.00 1.00 C ATOM 366 C VAL A 27 41.086 1.210 2.352 1.00 1.00 C ATOM 367 O VAL A 27 42.010 1.546 1.614 1.00 1.00 O ATOM 368 CB VAL A 27 38.782 0.821 1.436 1.00 1.00 C ATOM 369 CG1 VAL A 27 39.109 1.889 0.392 1.00 1.00 C ATOM 370 CG2 VAL A 27 37.885 -0.244 0.801 1.00 1.00 C ATOM 0 H VAL A 27 38.843 -0.661 3.409 1.00 1.00 H new ATOM 0 HA VAL A 27 40.492 -0.421 1.093 1.00 1.00 H new ATOM 0 HB VAL A 27 38.273 1.287 2.280 1.00 1.00 H new ATOM 0 HG11 VAL A 27 38.187 2.360 0.052 1.00 1.00 H new ATOM 0 HG12 VAL A 27 39.759 2.643 0.835 1.00 1.00 H new ATOM 0 HG13 VAL A 27 39.614 1.426 -0.456 1.00 1.00 H new ATOM 0 HG21 VAL A 27 36.961 0.218 0.454 1.00 1.00 H new ATOM 0 HG22 VAL A 27 38.403 -0.699 -0.043 1.00 1.00 H new ATOM 0 HG23 VAL A 27 37.652 -1.011 1.540 1.00 1.00 H new ATOM 380 N LEU A 28 40.881 1.737 3.551 1.00 1.00 N ATOM 381 CA LEU A 28 41.764 2.766 4.092 1.00 1.00 C ATOM 382 C LEU A 28 43.181 2.234 4.286 1.00 1.00 C ATOM 383 O LEU A 28 44.156 2.935 4.011 1.00 1.00 O ATOM 384 CB LEU A 28 41.246 3.267 5.438 1.00 1.00 C ATOM 385 CG LEU A 28 39.933 4.034 5.239 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.322 4.335 6.610 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.190 5.349 4.486 1.00 1.00 C ATOM 0 H LEU A 28 40.113 1.471 4.168 1.00 1.00 H new ATOM 0 HA LEU A 28 41.782 3.584 3.372 1.00 1.00 H new ATOM 0 HB2 LEU A 28 41.087 2.426 6.112 1.00 1.00 H new ATOM 0 HB3 LEU A 28 41.988 3.914 5.905 1.00 1.00 H new ATOM 0 HG LEU A 28 39.246 3.426 4.650 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.387 4.881 6.480 1.00 1.00 H new ATOM 0 HD12 LEU A 28 39.126 3.400 7.134 1.00 1.00 H new ATOM 0 HD13 LEU A 28 40.017 4.939 7.193 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.249 5.882 4.353 1.00 1.00 H new ATOM 0 HD22 LEU A 28 40.879 5.968 5.060 1.00 1.00 H new ATOM 0 HD23 LEU A 28 40.625 5.131 3.511 1.00 1.00 H new ATOM 399 N GLN A 29 43.293 1.002 4.787 1.00 1.00 N ATOM 400 CA GLN A 29 44.608 0.408 5.033 1.00 1.00 C ATOM 401 C GLN A 29 45.376 0.232 3.735 1.00 1.00 C ATOM 402 O GLN A 29 46.575 0.507 3.679 1.00 1.00 O ATOM 403 CB GLN A 29 44.464 -0.957 5.722 1.00 1.00 C ATOM 404 CG GLN A 29 43.964 -0.752 7.154 1.00 1.00 C ATOM 405 CD GLN A 29 43.738 -2.090 7.852 1.00 1.00 C ATOM 406 OE1 GLN A 29 44.041 -3.149 7.302 1.00 1.00 O ATOM 407 NE2 GLN A 29 43.212 -2.094 9.047 1.00 1.00 N ATOM 0 H GLN A 29 42.502 0.404 5.027 1.00 1.00 H new ATOM 0 HA GLN A 29 45.159 1.087 5.684 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.767 -1.585 5.168 1.00 1.00 H new ATOM 0 HB3 GLN A 29 45.423 -1.476 5.730 1.00 1.00 H new ATOM 0 HG2 GLN A 29 44.689 -0.163 7.715 1.00 1.00 H new ATOM 0 HG3 GLN A 29 43.034 -0.183 7.140 1.00 1.00 H new ATOM 0 HE21 GLN A 29 42.963 -1.213 9.498 1.00 1.00 H new ATOM 0 HE22 GLN A 29 43.050 -2.978 9.530 1.00 1.00 H new ATOM 416 N GLU A 30 44.695 -0.213 2.693 1.00 1.00 N ATOM 417 CA GLU A 30 45.366 -0.407 1.418 1.00 1.00 C ATOM 418 C GLU A 30 45.788 0.935 0.825 1.00 1.00 C ATOM 419 O GLU A 30 46.879 1.043 0.269 1.00 1.00 O ATOM 420 CB GLU A 30 44.446 -1.130 0.440 1.00 1.00 C ATOM 421 CG GLU A 30 44.184 -2.551 0.946 1.00 1.00 C ATOM 422 CD GLU A 30 43.205 -3.252 0.013 1.00 1.00 C ATOM 423 OE1 GLU A 30 42.821 -2.645 -0.970 1.00 1.00 O ATOM 424 OE2 GLU A 30 42.851 -4.381 0.299 1.00 1.00 O ATOM 0 H GLU A 30 43.701 -0.442 2.701 1.00 1.00 H new ATOM 0 HA GLU A 30 46.255 -1.014 1.590 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.505 -0.588 0.340 1.00 1.00 H new ATOM 0 HB3 GLU A 30 44.902 -1.163 -0.549 1.00 1.00 H new ATOM 0 HG2 GLU A 30 45.119 -3.109 0.995 1.00 1.00 H new ATOM 0 HG3 GLU A 30 43.779 -2.519 1.957 1.00 1.00 H new ATOM 431 N ILE A 31 44.954 1.962 0.955 1.00 1.00 N ATOM 432 CA ILE A 31 45.319 3.271 0.422 1.00 1.00 C ATOM 433 C ILE A 31 46.550 3.791 1.162 1.00 1.00 C ATOM 434 O ILE A 31 47.479 4.321 0.547 1.00 1.00 O ATOM 435 CB ILE A 31 44.154 4.252 0.583 1.00 1.00 C ATOM 436 CG1 ILE A 31 42.999 3.819 -0.335 1.00 1.00 C ATOM 437 CG2 ILE A 31 44.628 5.656 0.187 1.00 1.00 C ATOM 438 CD1 ILE A 31 41.718 4.566 0.050 1.00 1.00 C ATOM 0 H ILE A 31 44.043 1.918 1.412 1.00 1.00 H new ATOM 0 HA ILE A 31 45.547 3.177 -0.640 1.00 1.00 H new ATOM 0 HB ILE A 31 43.811 4.259 1.618 1.00 1.00 H new ATOM 0 HG12 ILE A 31 43.252 4.026 -1.375 1.00 1.00 H new ATOM 0 HG13 ILE A 31 42.842 2.744 -0.253 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.805 6.363 0.298 1.00 1.00 H new ATOM 0 HG22 ILE A 31 45.454 5.956 0.832 1.00 1.00 H new ATOM 0 HG23 ILE A 31 44.962 5.648 -0.851 1.00 1.00 H new ATOM 0 HD11 ILE A 31 40.904 4.254 -0.605 1.00 1.00 H new ATOM 0 HD12 ILE A 31 41.460 4.337 1.084 1.00 1.00 H new ATOM 0 HD13 ILE A 31 41.877 5.639 -0.055 1.00 1.00 H new ATOM 450 N TYR A 32 46.562 3.636 2.480 1.00 1.00 N ATOM 451 CA TYR A 32 47.693 4.097 3.275 1.00 1.00 C ATOM 452 C TYR A 32 48.978 3.372 2.862 1.00 1.00 C ATOM 453 O TYR A 32 50.017 4.002 2.663 1.00 1.00 O ATOM 454 CB TYR A 32 47.408 3.846 4.753 1.00 1.00 C ATOM 455 CG TYR A 32 48.605 4.234 5.577 1.00 1.00 C ATOM 456 CD1 TYR A 32 48.853 5.584 5.842 1.00 1.00 C ATOM 457 CD2 TYR A 32 49.451 3.247 6.089 1.00 1.00 C ATOM 458 CE1 TYR A 32 49.951 5.948 6.627 1.00 1.00 C ATOM 459 CE2 TYR A 32 50.553 3.609 6.868 1.00 1.00 C ATOM 460 CZ TYR A 32 50.802 4.959 7.140 1.00 1.00 C ATOM 461 OH TYR A 32 51.879 5.314 7.920 1.00 1.00 O ATOM 0 H TYR A 32 45.811 3.200 3.016 1.00 1.00 H new ATOM 0 HA TYR A 32 47.832 5.164 3.103 1.00 1.00 H new ATOM 0 HB2 TYR A 32 46.537 4.421 5.067 1.00 1.00 H new ATOM 0 HB3 TYR A 32 47.170 2.794 4.913 1.00 1.00 H new ATOM 0 HD1 TYR A 32 48.198 6.344 5.441 1.00 1.00 H new ATOM 0 HD2 TYR A 32 49.253 2.205 5.883 1.00 1.00 H new ATOM 0 HE1 TYR A 32 50.143 6.990 6.838 1.00 1.00 H new ATOM 0 HE2 TYR A 32 51.212 2.848 7.260 1.00 1.00 H new ATOM 0 HH TYR A 32 52.364 4.508 8.194 1.00 1.00 H new ATOM 471 N LEU A 33 48.910 2.053 2.727 1.00 1.00 N ATOM 472 CA LEU A 33 50.088 1.288 2.330 1.00 1.00 C ATOM 473 C LEU A 33 50.550 1.680 0.937 1.00 1.00 C ATOM 474 O LEU A 33 51.748 1.811 0.676 1.00 1.00 O ATOM 475 CB LEU A 33 49.782 -0.205 2.343 1.00 1.00 C ATOM 476 CG LEU A 33 49.597 -0.676 3.786 1.00 1.00 C ATOM 477 CD1 LEU A 33 49.080 -2.117 3.794 1.00 1.00 C ATOM 478 CD2 LEU A 33 50.933 -0.605 4.543 1.00 1.00 C ATOM 0 H LEU A 33 48.069 1.498 2.883 1.00 1.00 H new ATOM 0 HA LEU A 33 50.879 1.510 3.046 1.00 1.00 H new ATOM 0 HB2 LEU A 33 48.880 -0.407 1.765 1.00 1.00 H new ATOM 0 HB3 LEU A 33 50.594 -0.757 1.870 1.00 1.00 H new ATOM 0 HG LEU A 33 48.875 -0.026 4.280 1.00 1.00 H new ATOM 0 HD11 LEU A 33 48.949 -2.451 4.823 1.00 1.00 H new ATOM 0 HD12 LEU A 33 48.124 -2.163 3.273 1.00 1.00 H new ATOM 0 HD13 LEU A 33 49.799 -2.764 3.292 1.00 1.00 H new ATOM 0 HD21 LEU A 33 50.788 -0.943 5.569 1.00 1.00 H new ATOM 0 HD22 LEU A 33 51.665 -1.245 4.050 1.00 1.00 H new ATOM 0 HD23 LEU A 33 51.295 0.423 4.547 1.00 1.00 H new ATOM 490 N SER A 34 49.587 1.859 0.044 1.00 1.00 N ATOM 491 CA SER A 34 49.900 2.235 -1.325 1.00 1.00 C ATOM 492 C SER A 34 50.508 3.635 -1.347 1.00 1.00 C ATOM 493 O SER A 34 51.410 3.915 -2.138 1.00 1.00 O ATOM 494 CB SER A 34 48.636 2.195 -2.183 1.00 1.00 C ATOM 495 OG SER A 34 47.673 3.088 -1.643 1.00 1.00 O ATOM 0 H SER A 34 48.592 1.751 0.241 1.00 1.00 H new ATOM 0 HA SER A 34 50.621 1.527 -1.734 1.00 1.00 H new ATOM 0 HB2 SER A 34 48.871 2.474 -3.210 1.00 1.00 H new ATOM 0 HB3 SER A 34 48.234 1.182 -2.211 1.00 1.00 H new ATOM 0 HG SER A 34 47.966 3.388 -0.757 1.00 1.00 H new ATOM 501 N GLY A 35 50.021 4.505 -0.462 1.00 1.00 N ATOM 502 CA GLY A 35 50.538 5.866 -0.370 1.00 1.00 C ATOM 503 C GLY A 35 51.983 5.855 0.103 1.00 1.00 C ATOM 504 O GLY A 35 52.792 6.665 -0.337 1.00 1.00 O ATOM 0 H GLY A 35 49.273 4.291 0.197 1.00 1.00 H new ATOM 0 HA2 GLY A 35 50.471 6.353 -1.343 1.00 1.00 H new ATOM 0 HA3 GLY A 35 49.927 6.448 0.321 1.00 1.00 H new ATOM 508 N LEU A 36 52.306 4.935 1.003 1.00 1.00 N ATOM 509 CA LEU A 36 53.654 4.826 1.536 1.00 1.00 C ATOM 510 C LEU A 36 54.636 4.504 0.417 1.00 1.00 C ATOM 511 O LEU A 36 55.711 5.097 0.341 1.00 1.00 O ATOM 512 CB LEU A 36 53.685 3.717 2.597 1.00 1.00 C ATOM 513 CG LEU A 36 55.104 3.548 3.161 1.00 1.00 C ATOM 514 CD1 LEU A 36 55.601 4.866 3.753 1.00 1.00 C ATOM 515 CD2 LEU A 36 55.103 2.482 4.258 1.00 1.00 C ATOM 0 H LEU A 36 51.648 4.252 1.379 1.00 1.00 H new ATOM 0 HA LEU A 36 53.944 5.774 1.989 1.00 1.00 H new ATOM 0 HB2 LEU A 36 52.993 3.959 3.404 1.00 1.00 H new ATOM 0 HB3 LEU A 36 53.348 2.778 2.159 1.00 1.00 H new ATOM 0 HG LEU A 36 55.764 3.244 2.348 1.00 1.00 H new ATOM 0 HD11 LEU A 36 56.608 4.731 4.149 1.00 1.00 H new ATOM 0 HD12 LEU A 36 55.616 5.631 2.977 1.00 1.00 H new ATOM 0 HD13 LEU A 36 54.934 5.178 4.557 1.00 1.00 H new ATOM 0 HD21 LEU A 36 56.112 2.367 4.654 1.00 1.00 H new ATOM 0 HD22 LEU A 36 54.431 2.786 5.060 1.00 1.00 H new ATOM 0 HD23 LEU A 36 54.766 1.533 3.842 1.00 1.00 H new ATOM 527 N ARG A 37 54.265 3.586 -0.463 1.00 1.00 N ATOM 528 CA ARG A 37 55.144 3.242 -1.572 1.00 1.00 C ATOM 529 C ARG A 37 55.366 4.445 -2.474 1.00 1.00 C ATOM 530 O ARG A 37 56.488 4.714 -2.894 1.00 1.00 O ATOM 531 CB ARG A 37 54.550 2.088 -2.374 1.00 1.00 C ATOM 532 CG ARG A 37 54.664 0.815 -1.548 1.00 1.00 C ATOM 533 CD ARG A 37 54.050 -0.348 -2.314 1.00 1.00 C ATOM 534 NE ARG A 37 54.159 -1.558 -1.521 1.00 1.00 N ATOM 535 CZ ARG A 37 53.222 -1.868 -0.640 1.00 1.00 C ATOM 536 NH1 ARG A 37 52.217 -1.057 -0.455 1.00 1.00 N ATOM 537 NH2 ARG A 37 53.316 -2.965 0.056 1.00 1.00 N ATOM 0 H ARG A 37 53.382 3.076 -0.434 1.00 1.00 H new ATOM 0 HA ARG A 37 56.107 2.933 -1.165 1.00 1.00 H new ATOM 0 HB2 ARG A 37 53.506 2.291 -2.614 1.00 1.00 H new ATOM 0 HB3 ARG A 37 55.078 1.974 -3.321 1.00 1.00 H new ATOM 0 HG2 ARG A 37 55.711 0.606 -1.327 1.00 1.00 H new ATOM 0 HG3 ARG A 37 54.156 0.943 -0.592 1.00 1.00 H new ATOM 0 HD2 ARG A 37 53.004 -0.139 -2.537 1.00 1.00 H new ATOM 0 HD3 ARG A 37 54.559 -0.479 -3.269 1.00 1.00 H new ATOM 0 HE ARG A 37 54.963 -2.174 -1.643 1.00 1.00 H new ATOM 0 HH11 ARG A 37 52.157 -0.190 -0.988 1.00 1.00 H new ATOM 0 HH12 ARG A 37 51.491 -1.290 0.223 1.00 1.00 H new ATOM 0 HH21 ARG A 37 54.113 -3.587 -0.078 1.00 1.00 H new ATOM 0 HH22 ARG A 37 52.592 -3.202 0.735 1.00 1.00 H new ATOM 551 N SER A 38 54.302 5.188 -2.740 1.00 1.00 N ATOM 552 CA SER A 38 54.410 6.385 -3.562 1.00 1.00 C ATOM 553 C SER A 38 55.163 7.482 -2.809 1.00 1.00 C ATOM 554 O SER A 38 55.899 8.268 -3.399 1.00 1.00 O ATOM 555 CB SER A 38 53.019 6.888 -3.946 1.00 1.00 C ATOM 556 OG SER A 38 52.416 5.966 -4.843 1.00 1.00 O ATOM 0 H SER A 38 53.361 4.986 -2.402 1.00 1.00 H new ATOM 0 HA SER A 38 54.963 6.133 -4.467 1.00 1.00 H new ATOM 0 HB2 SER A 38 52.402 7.002 -3.055 1.00 1.00 H new ATOM 0 HB3 SER A 38 53.091 7.871 -4.411 1.00 1.00 H new ATOM 0 HG SER A 38 51.523 6.286 -5.089 1.00 1.00 H new ATOM 562 N TRP A 39 54.945 7.529 -1.498 1.00 1.00 N ATOM 563 CA TRP A 39 55.562 8.529 -0.631 1.00 1.00 C ATOM 564 C TRP A 39 57.091 8.436 -0.660 1.00 1.00 C ATOM 565 O TRP A 39 57.791 9.446 -0.601 1.00 1.00 O ATOM 566 CB TRP A 39 55.035 8.354 0.801 1.00 1.00 C ATOM 567 CG TRP A 39 55.541 9.448 1.684 1.00 1.00 C ATOM 568 CD1 TRP A 39 55.064 10.712 1.693 1.00 1.00 C ATOM 569 CD2 TRP A 39 56.563 9.389 2.724 1.00 1.00 C ATOM 570 NE1 TRP A 39 55.752 11.446 2.641 1.00 1.00 N ATOM 571 CE2 TRP A 39 56.685 10.672 3.309 1.00 1.00 C ATOM 572 CE3 TRP A 39 57.399 8.360 3.204 1.00 1.00 C ATOM 573 CZ2 TRP A 39 57.601 10.924 4.337 1.00 1.00 C ATOM 574 CZ3 TRP A 39 58.319 8.609 4.239 1.00 1.00 C ATOM 575 CH2 TRP A 39 58.420 9.888 4.804 1.00 1.00 C ATOM 0 H TRP A 39 54.336 6.875 -1.006 1.00 1.00 H new ATOM 0 HA TRP A 39 55.294 9.519 -0.999 1.00 1.00 H new ATOM 0 HB2 TRP A 39 53.945 8.358 0.796 1.00 1.00 H new ATOM 0 HB3 TRP A 39 55.349 7.387 1.194 1.00 1.00 H new ATOM 0 HD1 TRP A 39 54.273 11.088 1.061 1.00 1.00 H new ATOM 0 HE1 TRP A 39 55.592 12.436 2.826 1.00 1.00 H new ATOM 0 HE3 TRP A 39 57.333 7.372 2.773 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 57.676 11.912 4.768 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 58.951 7.811 4.600 1.00 1.00 H new ATOM 0 HH2 TRP A 39 59.128 10.074 5.598 1.00 1.00 H new ATOM 586 N LYS A 40 57.599 7.207 -0.731 1.00 1.00 N ATOM 587 CA LYS A 40 59.045 6.965 -0.735 1.00 1.00 C ATOM 588 C LYS A 40 59.731 7.657 -1.924 1.00 1.00 C ATOM 589 O LYS A 40 60.876 8.101 -1.781 1.00 1.00 O ATOM 590 CB LYS A 40 59.312 5.451 -0.779 1.00 1.00 C ATOM 591 CG LYS A 40 60.812 5.169 -0.649 1.00 1.00 C ATOM 592 CD LYS A 40 61.044 3.657 -0.637 1.00 1.00 C ATOM 593 CE LYS A 40 62.542 3.386 -0.503 1.00 1.00 C ATOM 594 NZ LYS A 40 62.779 1.919 -0.461 1.00 1.00 N ATOM 0 H LYS A 40 57.032 6.361 -0.787 1.00 1.00 H new ATOM 0 HA LYS A 40 59.464 7.387 0.179 1.00 1.00 H new ATOM 0 HB2 LYS A 40 58.771 4.956 0.028 1.00 1.00 H new ATOM 0 HB3 LYS A 40 58.937 5.036 -1.715 1.00 1.00 H new ATOM 0 HG2 LYS A 40 61.352 5.625 -1.479 1.00 1.00 H new ATOM 0 HG3 LYS A 40 61.199 5.615 0.267 1.00 1.00 H new ATOM 0 HD2 LYS A 40 60.503 3.199 0.191 1.00 1.00 H new ATOM 0 HD3 LYS A 40 60.661 3.210 -1.554 1.00 1.00 H new ATOM 0 HE2 LYS A 40 63.079 3.828 -1.342 1.00 1.00 H new ATOM 0 HE3 LYS A 40 62.927 3.853 0.403 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 63.798 1.735 -0.370 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 62.279 1.510 0.354 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 62.426 1.485 -1.338 1.00 1.00 H new ATOM 608 N ARG A 41 59.081 7.795 -3.076 1.00 1.00 N ATOM 609 CA ARG A 41 59.750 8.486 -4.181 1.00 1.00 C ATOM 610 C ARG A 41 60.038 9.923 -3.746 1.00 1.00 C ATOM 611 O ARG A 41 61.125 10.468 -3.940 1.00 1.00 O ATOM 612 CB ARG A 41 58.847 8.482 -5.418 1.00 1.00 C ATOM 613 CG ARG A 41 59.578 9.115 -6.609 1.00 1.00 C ATOM 614 CD ARG A 41 58.653 9.120 -7.827 1.00 1.00 C ATOM 615 NE ARG A 41 57.506 9.979 -7.566 1.00 1.00 N ATOM 616 CZ ARG A 41 56.520 10.097 -8.449 1.00 1.00 C ATOM 617 NH1 ARG A 41 56.552 9.407 -9.552 1.00 1.00 N ATOM 618 NH2 ARG A 41 55.515 10.894 -8.209 1.00 1.00 N ATOM 0 H ARG A 41 58.138 7.457 -3.268 1.00 1.00 H new ATOM 0 HA ARG A 41 60.682 7.980 -4.432 1.00 1.00 H new ATOM 0 HB2 ARG A 41 58.556 7.460 -5.662 1.00 1.00 H new ATOM 0 HB3 ARG A 41 57.930 9.033 -5.210 1.00 1.00 H new ATOM 0 HG2 ARG A 41 59.881 10.133 -6.365 1.00 1.00 H new ATOM 0 HG3 ARG A 41 60.487 8.556 -6.831 1.00 1.00 H new ATOM 0 HD2 ARG A 41 59.193 9.474 -8.705 1.00 1.00 H new ATOM 0 HD3 ARG A 41 58.318 8.106 -8.046 1.00 1.00 H new ATOM 0 HE ARG A 41 57.459 10.499 -6.690 1.00 1.00 H new ATOM 0 HH11 ARG A 41 57.333 8.777 -9.737 1.00 1.00 H new ATOM 0 HH12 ARG A 41 55.796 9.496 -10.231 1.00 1.00 H new ATOM 0 HH21 ARG A 41 55.484 11.429 -7.341 1.00 1.00 H new ATOM 0 HH22 ARG A 41 54.760 10.982 -8.889 1.00 1.00 H new ATOM 632 N HIS A 42 59.016 10.497 -3.130 1.00 1.00 N ATOM 633 CA HIS A 42 59.110 11.864 -2.624 1.00 1.00 C ATOM 634 C HIS A 42 60.140 11.935 -1.494 1.00 1.00 C ATOM 635 O HIS A 42 60.700 12.992 -1.206 1.00 1.00 O ATOM 636 CB HIS A 42 57.741 12.337 -2.122 1.00 1.00 C ATOM 637 CG HIS A 42 56.825 12.555 -3.303 1.00 1.00 C ATOM 638 ND1 HIS A 42 55.530 13.033 -3.163 1.00 1.00 N ATOM 639 CD2 HIS A 42 57.006 12.364 -4.653 1.00 1.00 C ATOM 640 CE1 HIS A 42 54.989 13.119 -4.397 1.00 1.00 C ATOM 641 NE2 HIS A 42 55.847 12.722 -5.340 1.00 1.00 N ATOM 0 H HIS A 42 58.117 10.044 -2.968 1.00 1.00 H new ATOM 0 HA HIS A 42 59.431 12.519 -3.434 1.00 1.00 H new ATOM 0 HB2 HIS A 42 57.313 11.596 -1.447 1.00 1.00 H new ATOM 0 HB3 HIS A 42 57.848 13.262 -1.555 1.00 1.00 H new ATOM 0 HD1 HIS A 42 55.070 13.276 -2.286 1.00 1.00 H new ATOM 0 HD2 HIS A 42 57.910 11.992 -5.112 1.00 1.00 H new ATOM 0 HE1 HIS A 42 53.986 13.466 -4.597 1.00 1.00 H new ATOM 649 N LEU A 43 60.391 10.790 -0.879 1.00 1.00 N ATOM 650 CA LEU A 43 61.357 10.665 0.210 1.00 1.00 C ATOM 651 C LEU A 43 62.790 10.543 -0.325 1.00 1.00 C ATOM 652 O LEU A 43 63.743 10.530 0.450 1.00 1.00 O ATOM 653 CB LEU A 43 61.011 9.435 1.055 1.00 1.00 C ATOM 654 CG LEU A 43 61.663 9.515 2.442 1.00 1.00 C ATOM 655 CD1 LEU A 43 61.058 10.669 3.257 1.00 1.00 C ATOM 656 CD2 LEU A 43 61.409 8.192 3.168 1.00 1.00 C ATOM 0 H LEU A 43 59.929 9.913 -1.120 1.00 1.00 H new ATOM 0 HA LEU A 43 61.304 11.565 0.823 1.00 1.00 H new ATOM 0 HB2 LEU A 43 59.929 9.357 1.163 1.00 1.00 H new ATOM 0 HB3 LEU A 43 61.347 8.533 0.544 1.00 1.00 H new ATOM 0 HG LEU A 43 62.732 9.695 2.332 1.00 1.00 H new ATOM 0 HD11 LEU A 43 61.533 10.710 4.237 1.00 1.00 H new ATOM 0 HD12 LEU A 43 61.224 11.610 2.734 1.00 1.00 H new ATOM 0 HD13 LEU A 43 59.987 10.506 3.379 1.00 1.00 H new ATOM 0 HD21 LEU A 43 61.865 8.227 4.158 1.00 1.00 H new ATOM 0 HD22 LEU A 43 60.335 8.032 3.268 1.00 1.00 H new ATOM 0 HD23 LEU A 43 61.846 7.373 2.596 1.00 1.00 H new ATOM 668 N SER A 44 62.948 10.386 -1.639 1.00 1.00 N ATOM 669 CA SER A 44 64.275 10.179 -2.216 1.00 1.00 C ATOM 670 C SER A 44 65.242 11.312 -1.876 1.00 1.00 C ATOM 671 O SER A 44 66.388 11.038 -1.524 1.00 1.00 O ATOM 672 CB SER A 44 64.167 10.064 -3.737 1.00 1.00 C ATOM 673 OG SER A 44 65.463 10.178 -4.313 1.00 1.00 O ATOM 0 H SER A 44 62.185 10.398 -2.316 1.00 1.00 H new ATOM 0 HA SER A 44 64.669 9.258 -1.786 1.00 1.00 H new ATOM 0 HB2 SER A 44 63.719 9.109 -4.010 1.00 1.00 H new ATOM 0 HB3 SER A 44 63.514 10.845 -4.126 1.00 1.00 H new ATOM 0 HG SER A 44 65.395 10.103 -5.288 1.00 1.00 H new ATOM 679 N ARG A 45 64.838 12.572 -2.000 1.00 1.00 N ATOM 680 CA ARG A 45 65.790 13.638 -1.703 1.00 1.00 C ATOM 681 C ARG A 45 66.235 13.577 -0.250 1.00 1.00 C ATOM 682 O ARG A 45 67.429 13.614 0.047 1.00 1.00 O ATOM 683 CB ARG A 45 65.191 15.008 -2.014 1.00 1.00 C ATOM 684 CG ARG A 45 65.090 15.179 -3.526 1.00 1.00 C ATOM 685 CD ARG A 45 64.452 16.529 -3.848 1.00 1.00 C ATOM 686 NE ARG A 45 64.388 16.716 -5.288 1.00 1.00 N ATOM 687 CZ ARG A 45 63.803 17.783 -5.819 1.00 1.00 C ATOM 688 NH1 ARG A 45 63.212 18.660 -5.055 1.00 1.00 N ATOM 689 NH2 ARG A 45 63.821 17.954 -7.109 1.00 1.00 N ATOM 0 H ARG A 45 63.907 12.872 -2.289 1.00 1.00 H new ATOM 0 HA ARG A 45 66.663 13.491 -2.339 1.00 1.00 H new ATOM 0 HB2 ARG A 45 64.205 15.099 -1.559 1.00 1.00 H new ATOM 0 HB3 ARG A 45 65.813 15.795 -1.588 1.00 1.00 H new ATOM 0 HG2 ARG A 45 66.081 15.117 -3.976 1.00 1.00 H new ATOM 0 HG3 ARG A 45 64.495 14.373 -3.954 1.00 1.00 H new ATOM 0 HD2 ARG A 45 63.450 16.578 -3.421 1.00 1.00 H new ATOM 0 HD3 ARG A 45 65.032 17.332 -3.394 1.00 1.00 H new ATOM 0 HE ARG A 45 64.800 16.014 -5.902 1.00 1.00 H new ATOM 0 HH11 ARG A 45 63.198 18.528 -4.044 1.00 1.00 H new ATOM 0 HH12 ARG A 45 62.764 19.478 -5.469 1.00 1.00 H new ATOM 0 HH21 ARG A 45 64.283 17.270 -7.708 1.00 1.00 H new ATOM 0 HH22 ARG A 45 63.373 18.772 -7.521 1.00 1.00 H new ATOM 703 N PHE A 46 65.275 13.457 0.650 1.00 1.00 N ATOM 704 CA PHE A 46 65.566 13.363 2.070 1.00 1.00 C ATOM 705 C PHE A 46 66.391 12.109 2.366 1.00 1.00 C ATOM 706 O PHE A 46 67.360 12.149 3.125 1.00 1.00 O ATOM 707 CB PHE A 46 64.260 13.331 2.863 1.00 1.00 C ATOM 708 CG PHE A 46 64.569 13.170 4.334 1.00 1.00 C ATOM 709 CD1 PHE A 46 65.130 14.230 5.053 1.00 1.00 C ATOM 710 CD2 PHE A 46 64.313 11.948 4.971 1.00 1.00 C ATOM 711 CE1 PHE A 46 65.434 14.071 6.411 1.00 1.00 C ATOM 712 CE2 PHE A 46 64.621 11.790 6.329 1.00 1.00 C ATOM 713 CZ PHE A 46 65.181 12.853 7.048 1.00 1.00 C ATOM 0 H PHE A 46 64.282 13.422 0.421 1.00 1.00 H new ATOM 0 HA PHE A 46 66.146 14.236 2.368 1.00 1.00 H new ATOM 0 HB2 PHE A 46 63.698 14.250 2.697 1.00 1.00 H new ATOM 0 HB3 PHE A 46 63.633 12.508 2.520 1.00 1.00 H new ATOM 0 HD1 PHE A 46 65.329 15.171 4.561 1.00 1.00 H new ATOM 0 HD2 PHE A 46 63.879 11.129 4.416 1.00 1.00 H new ATOM 0 HE1 PHE A 46 65.865 14.891 6.967 1.00 1.00 H new ATOM 0 HE2 PHE A 46 64.426 10.848 6.821 1.00 1.00 H new ATOM 0 HZ PHE A 46 65.417 12.732 8.095 1.00 1.00 H new ATOM 723 N TRP A 47 65.985 10.999 1.756 1.00 1.00 N ATOM 724 CA TRP A 47 66.663 9.716 1.952 1.00 1.00 C ATOM 725 C TRP A 47 68.126 9.758 1.503 1.00 1.00 C ATOM 726 O TRP A 47 69.005 9.216 2.177 1.00 1.00 O ATOM 727 CB TRP A 47 65.936 8.615 1.172 1.00 1.00 C ATOM 728 CG TRP A 47 66.750 7.360 1.208 1.00 1.00 C ATOM 729 CD1 TRP A 47 67.355 6.782 0.142 1.00 1.00 C ATOM 730 CD2 TRP A 47 67.059 6.523 2.355 1.00 1.00 C ATOM 731 NE1 TRP A 47 68.014 5.642 0.568 1.00 1.00 N ATOM 732 CE2 TRP A 47 67.860 5.441 1.923 1.00 1.00 C ATOM 733 CE3 TRP A 47 66.720 6.599 3.718 1.00 1.00 C ATOM 734 CZ2 TRP A 47 68.312 4.468 2.816 1.00 1.00 C ATOM 735 CZ3 TRP A 47 67.172 5.623 4.619 1.00 1.00 C ATOM 736 CH2 TRP A 47 67.967 4.558 4.169 1.00 1.00 C ATOM 0 H TRP A 47 65.188 10.960 1.120 1.00 1.00 H new ATOM 0 HA TRP A 47 66.642 9.504 3.021 1.00 1.00 H new ATOM 0 HB2 TRP A 47 64.952 8.436 1.606 1.00 1.00 H new ATOM 0 HB3 TRP A 47 65.777 8.929 0.140 1.00 1.00 H new ATOM 0 HD1 TRP A 47 67.327 7.150 -0.873 1.00 1.00 H new ATOM 0 HE1 TRP A 47 68.548 5.026 -0.045 1.00 1.00 H new ATOM 0 HE3 TRP A 47 66.107 7.414 4.074 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 68.924 3.651 2.465 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 66.907 5.692 5.664 1.00 1.00 H new ATOM 0 HH2 TRP A 47 68.312 3.809 4.866 1.00 1.00 H new ATOM 747 N ASN A 48 68.376 10.399 0.360 1.00 1.00 N ATOM 748 CA ASN A 48 69.735 10.506 -0.173 1.00 1.00 C ATOM 749 C ASN A 48 70.622 11.312 0.777 1.00 1.00 C ATOM 750 O ASN A 48 71.782 10.962 0.998 1.00 1.00 O ATOM 751 CB ASN A 48 69.702 11.170 -1.560 1.00 1.00 C ATOM 752 CG ASN A 48 69.188 10.173 -2.600 1.00 1.00 C ATOM 753 OD1 ASN A 48 69.206 8.968 -2.361 1.00 1.00 O ATOM 754 ND2 ASN A 48 68.720 10.606 -3.741 1.00 1.00 N ATOM 0 H ASN A 48 67.661 10.849 -0.211 1.00 1.00 H new ATOM 0 HA ASN A 48 70.154 9.504 -0.268 1.00 1.00 H new ATOM 0 HB2 ASN A 48 69.059 12.050 -1.537 1.00 1.00 H new ATOM 0 HB3 ASN A 48 70.700 11.512 -1.833 1.00 1.00 H new ATOM 0 HD21 ASN A 48 68.370 9.944 -4.433 1.00 1.00 H new ATOM 0 HD22 ASN A 48 68.705 11.606 -3.939 1.00 1.00 H new ATOM 761 N ASP A 49 70.068 12.385 1.338 1.00 1.00 N ATOM 762 CA ASP A 49 70.818 13.230 2.264 1.00 1.00 C ATOM 763 C ASP A 49 70.539 12.802 3.704 1.00 1.00 C ATOM 764 O ASP A 49 69.434 12.984 4.222 1.00 1.00 O ATOM 765 CB ASP A 49 70.433 14.701 2.047 1.00 1.00 C ATOM 766 CG ASP A 49 71.409 15.636 2.760 1.00 1.00 C ATOM 767 OD1 ASP A 49 72.258 15.143 3.481 1.00 1.00 O ATOM 768 OD2 ASP A 49 71.298 16.834 2.558 1.00 1.00 O ATOM 0 H ASP A 49 69.109 12.688 1.169 1.00 1.00 H new ATOM 0 HA ASP A 49 71.886 13.118 2.075 1.00 1.00 H new ATOM 0 HB2 ASP A 49 70.424 14.924 0.980 1.00 1.00 H new ATOM 0 HB3 ASP A 49 69.423 14.874 2.417 1.00 1.00 H new ATOM 773 N PHE A 50 71.554 12.216 4.338 1.00 1.00 N ATOM 774 CA PHE A 50 71.424 11.749 5.712 1.00 1.00 C ATOM 775 C PHE A 50 70.790 12.826 6.576 1.00 1.00 C ATOM 776 O PHE A 50 70.924 13.986 6.227 1.00 1.00 O ATOM 777 CB PHE A 50 72.801 11.389 6.279 1.00 1.00 C ATOM 778 CG PHE A 50 72.651 10.905 7.705 1.00 1.00 C ATOM 779 CD1 PHE A 50 72.198 9.603 7.956 1.00 1.00 C ATOM 780 CD2 PHE A 50 72.965 11.755 8.775 1.00 1.00 C ATOM 781 CE1 PHE A 50 72.057 9.151 9.274 1.00 1.00 C ATOM 782 CE2 PHE A 50 72.824 11.301 10.092 1.00 1.00 C ATOM 783 CZ PHE A 50 72.370 10.000 10.340 1.00 1.00 C ATOM 784 OXT PHE A 50 70.186 12.480 7.576 1.00 1.00 O ATOM 0 H PHE A 50 72.471 12.055 3.921 1.00 1.00 H new ATOM 0 HA PHE A 50 70.788 10.864 5.717 1.00 1.00 H new ATOM 0 HB2 PHE A 50 73.266 10.615 5.668 1.00 1.00 H new ATOM 0 HB3 PHE A 50 73.458 12.258 6.246 1.00 1.00 H new ATOM 0 HD1 PHE A 50 71.957 8.947 7.132 1.00 1.00 H new ATOM 0 HD2 PHE A 50 73.315 12.759 8.584 1.00 1.00 H new ATOM 0 HE1 PHE A 50 71.707 8.148 9.467 1.00 1.00 H new ATOM 0 HE2 PHE A 50 73.066 11.955 10.917 1.00 1.00 H new ATOM 0 HZ PHE A 50 72.261 9.652 11.356 1.00 1.00 H new TER 794 PHE A 50