USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 139 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 Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 THR OG1 : rot -58:sc= 0.731 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 17 LYS NZ :NH3+ -160:sc= -0.0553 (180deg=-0.533) USER MOD ----------------------------------------------------------------- ATOM 34 N CYS A 3 7.931 4.934 0.378 1.00 0.00 N ATOM 35 CA CYS A 3 7.075 4.117 -0.471 1.00 0.00 C ATOM 36 C CYS A 3 7.391 4.368 -1.942 1.00 0.00 C ATOM 37 O CYS A 3 7.440 5.515 -2.387 1.00 0.00 O ATOM 38 CB CYS A 3 5.609 4.452 -0.197 1.00 0.00 C ATOM 39 SG CYS A 3 4.548 3.332 -1.140 1.00 0.00 S ATOM 0 HA CYS A 3 7.258 3.066 -0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.397 4.360 0.868 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.403 5.486 -0.475 1.00 0.00 H new ATOM 44 N ALA A 4 7.607 3.292 -2.689 1.00 0.00 N ATOM 45 CA ALA A 4 7.920 3.411 -4.110 1.00 0.00 C ATOM 46 C ALA A 4 8.109 2.029 -4.729 1.00 0.00 C ATOM 47 O ALA A 4 8.731 1.889 -5.784 1.00 0.00 O ATOM 48 CB ALA A 4 9.194 4.239 -4.296 1.00 0.00 C ATOM 0 H ALA A 4 7.572 2.334 -2.339 1.00 0.00 H new ATOM 0 HA ALA A 4 7.090 3.910 -4.609 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.421 4.323 -5.359 1.00 0.00 H new ATOM 0 HB2 ALA A 4 9.046 5.234 -3.876 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.024 3.750 -3.785 1.00 0.00 H new ATOM 54 N SER A 5 7.571 1.012 -4.063 1.00 0.00 N ATOM 55 CA SER A 5 7.691 -0.358 -4.550 1.00 0.00 C ATOM 56 C SER A 5 6.333 -1.056 -4.541 1.00 0.00 C ATOM 57 O SER A 5 5.489 -0.794 -3.675 1.00 0.00 O ATOM 58 CB SER A 5 8.674 -1.140 -3.677 1.00 0.00 C ATOM 59 OG SER A 5 8.776 -2.473 -4.163 1.00 0.00 O ATOM 0 H SER A 5 7.051 1.109 -3.191 1.00 0.00 H new ATOM 0 HA SER A 5 8.061 -0.325 -5.575 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.652 -0.660 -3.691 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.335 -1.143 -2.641 1.00 0.00 H new ATOM 0 HG SER A 5 9.407 -2.977 -3.607 1.00 0.00 H new ATOM 65 N LEU A 6 6.130 -1.938 -5.513 1.00 0.00 N ATOM 66 CA LEU A 6 4.874 -2.669 -5.618 1.00 0.00 C ATOM 67 C LEU A 6 4.555 -3.369 -4.303 1.00 0.00 C ATOM 68 O LEU A 6 3.391 -3.525 -3.939 1.00 0.00 O ATOM 69 CB LEU A 6 4.962 -3.704 -6.742 1.00 0.00 C ATOM 70 CG LEU A 6 6.103 -4.681 -6.452 1.00 0.00 C ATOM 71 CD1 LEU A 6 5.527 -6.006 -5.950 1.00 0.00 C ATOM 72 CD2 LEU A 6 6.902 -4.927 -7.735 1.00 0.00 C ATOM 0 H LEU A 6 6.814 -2.163 -6.235 1.00 0.00 H new ATOM 0 HA LEU A 6 4.078 -1.959 -5.843 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.019 -4.245 -6.827 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.130 -3.206 -7.697 1.00 0.00 H new ATOM 0 HG LEU A 6 6.758 -4.258 -5.690 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.341 -6.701 -5.744 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.958 -5.833 -5.037 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.872 -6.430 -6.711 1.00 0.00 H new ATOM 0 HD21 LEU A 6 7.715 -5.623 -7.529 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.246 -5.350 -8.496 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.314 -3.984 -8.094 1.00 0.00 H new ATOM 84 N ARG A 7 5.599 -3.789 -3.595 1.00 0.00 N ATOM 85 CA ARG A 7 5.415 -4.470 -2.320 1.00 0.00 C ATOM 86 C ARG A 7 4.689 -3.560 -1.336 1.00 0.00 C ATOM 87 O ARG A 7 3.775 -3.992 -0.635 1.00 0.00 O ATOM 88 CB ARG A 7 6.773 -4.873 -1.739 1.00 0.00 C ATOM 89 CG ARG A 7 6.566 -5.650 -0.438 1.00 0.00 C ATOM 90 CD ARG A 7 7.914 -6.177 0.062 1.00 0.00 C ATOM 91 NE ARG A 7 7.742 -6.885 1.325 1.00 0.00 N ATOM 92 CZ ARG A 7 7.338 -8.151 1.353 1.00 0.00 C ATOM 93 NH1 ARG A 7 7.087 -8.783 0.240 1.00 0.00 N ATOM 94 NH2 ARG A 7 7.190 -8.762 2.497 1.00 0.00 N ATOM 0 H ARG A 7 6.571 -3.671 -3.879 1.00 0.00 H new ATOM 0 HA ARG A 7 4.815 -5.365 -2.488 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.319 -5.485 -2.457 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.377 -3.985 -1.552 1.00 0.00 H new ATOM 0 HG2 ARG A 7 6.114 -5.005 0.315 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.878 -6.479 -0.603 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.350 -6.845 -0.681 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.610 -5.349 0.193 1.00 0.00 H new ATOM 0 HE ARG A 7 7.935 -6.401 2.202 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.201 -8.306 -0.654 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.777 -9.754 0.264 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.384 -8.268 3.368 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.880 -9.733 2.520 1.00 0.00 H new ATOM 108 N ALA A 8 5.102 -2.296 -1.294 1.00 0.00 N ATOM 109 CA ALA A 8 4.481 -1.329 -0.397 1.00 0.00 C ATOM 110 C ALA A 8 3.009 -1.157 -0.742 1.00 0.00 C ATOM 111 O ALA A 8 2.150 -1.088 0.132 1.00 0.00 O ATOM 112 CB ALA A 8 5.200 0.018 -0.501 1.00 0.00 C ATOM 0 H ALA A 8 5.858 -1.921 -1.866 1.00 0.00 H new ATOM 0 HA ALA A 8 4.561 -1.699 0.625 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.730 0.734 0.172 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.247 -0.106 -0.225 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.136 0.386 -1.525 1.00 0.00 H new ATOM 118 N ARG A 9 2.718 -1.103 -2.025 1.00 0.00 N ATOM 119 CA ARG A 9 1.340 -0.936 -2.461 1.00 0.00 C ATOM 120 C ARG A 9 0.477 -2.099 -1.984 1.00 0.00 C ATOM 121 O ARG A 9 -0.746 -2.066 -2.115 1.00 0.00 O ATOM 122 CB ARG A 9 1.279 -0.835 -3.983 1.00 0.00 C ATOM 123 CG ARG A 9 1.894 0.494 -4.424 1.00 0.00 C ATOM 124 CD ARG A 9 1.867 0.584 -5.947 1.00 0.00 C ATOM 125 NE ARG A 9 2.424 1.858 -6.386 1.00 0.00 N ATOM 126 CZ ARG A 9 3.738 2.037 -6.475 1.00 0.00 C ATOM 127 NH1 ARG A 9 4.552 1.065 -6.164 1.00 0.00 N ATOM 128 NH2 ARG A 9 4.213 3.184 -6.873 1.00 0.00 N ATOM 0 H ARG A 9 3.403 -1.171 -2.778 1.00 0.00 H new ATOM 0 HA ARG A 9 0.953 -0.015 -2.025 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.818 -1.667 -4.436 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.245 -0.902 -4.323 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.340 1.326 -3.990 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.919 0.571 -4.062 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.438 -0.239 -6.377 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.843 0.483 -6.306 1.00 0.00 H new ATOM 0 HE ARG A 9 1.795 2.624 -6.629 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.180 0.168 -5.853 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.560 1.203 -6.232 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.576 3.943 -7.116 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.221 3.322 -6.942 1.00 0.00 H new ATOM 142 N HIS A 10 1.121 -3.129 -1.437 1.00 0.00 N ATOM 143 CA HIS A 10 0.401 -4.302 -0.951 1.00 0.00 C ATOM 144 C HIS A 10 0.580 -4.479 0.552 1.00 0.00 C ATOM 145 O HIS A 10 -0.387 -4.438 1.315 1.00 0.00 O ATOM 146 CB HIS A 10 0.933 -5.542 -1.655 1.00 0.00 C ATOM 147 CG HIS A 10 0.122 -6.739 -1.242 1.00 0.00 C ATOM 148 ND1 HIS A 10 -1.209 -6.887 -1.598 1.00 0.00 N ATOM 149 CD2 HIS A 10 0.439 -7.853 -0.505 1.00 0.00 C ATOM 150 CE1 HIS A 10 -1.641 -8.052 -1.081 1.00 0.00 C ATOM 151 NE2 HIS A 10 -0.675 -8.681 -0.404 1.00 0.00 N ATOM 0 H HIS A 10 2.133 -3.174 -1.320 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.659 -4.161 -1.162 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.882 -5.410 -2.736 1.00 0.00 H new ATOM 0 HB3 HIS A 10 1.982 -5.695 -1.402 1.00 0.00 H new ATOM 0 HD2 HIS A 10 1.406 -8.056 -0.070 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.645 -8.432 -1.199 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -0.740 -9.575 0.082 1.00 0.00 H new ATOM 160 N THR A 11 1.826 -4.688 0.966 1.00 0.00 N ATOM 161 CA THR A 11 2.127 -4.883 2.376 1.00 0.00 C ATOM 162 C THR A 11 1.956 -3.587 3.144 1.00 0.00 C ATOM 163 O THR A 11 1.695 -3.609 4.343 1.00 0.00 O ATOM 164 CB THR A 11 3.563 -5.372 2.554 1.00 0.00 C ATOM 165 OG1 THR A 11 4.455 -4.402 2.026 1.00 0.00 O ATOM 166 CG2 THR A 11 3.752 -6.696 1.820 1.00 0.00 C ATOM 0 H THR A 11 2.637 -4.726 0.348 1.00 0.00 H new ATOM 0 HA THR A 11 1.434 -5.630 2.763 1.00 0.00 H new ATOM 0 HB THR A 11 3.769 -5.520 3.614 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.249 -4.249 1.080 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.778 -7.041 1.950 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.065 -7.439 2.226 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.548 -6.556 0.758 1.00 0.00 H new ATOM 174 N ILE A 12 2.123 -2.458 2.459 1.00 0.00 N ATOM 175 CA ILE A 12 2.003 -1.166 3.128 1.00 0.00 C ATOM 176 C ILE A 12 0.702 -0.471 2.700 1.00 0.00 C ATOM 177 O ILE A 12 0.613 0.048 1.584 1.00 0.00 O ATOM 178 CB ILE A 12 3.215 -0.282 2.798 1.00 0.00 C ATOM 179 CG1 ILE A 12 4.521 -1.031 3.112 1.00 0.00 C ATOM 180 CG2 ILE A 12 3.165 0.989 3.636 1.00 0.00 C ATOM 181 CD1 ILE A 12 4.855 -0.945 4.610 1.00 0.00 C ATOM 0 H ILE A 12 2.337 -2.410 1.463 1.00 0.00 H new ATOM 0 HA ILE A 12 1.976 -1.328 4.206 1.00 0.00 H new ATOM 0 HB ILE A 12 3.185 -0.032 1.737 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.426 -2.076 2.816 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.338 -0.607 2.528 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.026 1.614 3.400 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.248 1.535 3.414 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.185 0.728 4.694 1.00 0.00 H new ATOM 0 HD11 ILE A 12 5.783 -1.482 4.807 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.973 0.100 4.897 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.047 -1.392 5.189 1.00 0.00 H new ATOM 193 N PRO A 13 -0.322 -0.461 3.540 1.00 0.00 N ATOM 194 CA PRO A 13 -1.631 0.162 3.180 1.00 0.00 C ATOM 195 C PRO A 13 -1.551 1.680 3.087 1.00 0.00 C ATOM 196 O PRO A 13 -2.373 2.314 2.433 1.00 0.00 O ATOM 197 CB PRO A 13 -2.574 -0.282 4.303 1.00 0.00 C ATOM 198 CG PRO A 13 -1.697 -0.557 5.474 1.00 0.00 C ATOM 199 CD PRO A 13 -0.354 -1.018 4.915 1.00 0.00 C ATOM 0 HA PRO A 13 -1.970 -0.152 2.193 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.303 0.495 4.533 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.135 -1.171 4.016 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.576 0.337 6.085 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.134 -1.324 6.114 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.476 -0.646 5.515 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.278 -2.105 4.906 1.00 0.00 H new ATOM 207 N GLN A 14 -0.551 2.254 3.734 1.00 0.00 N ATOM 208 CA GLN A 14 -0.374 3.699 3.706 1.00 0.00 C ATOM 209 C GLN A 14 -0.029 4.165 2.295 1.00 0.00 C ATOM 210 O GLN A 14 -0.277 5.315 1.933 1.00 0.00 O ATOM 211 CB GLN A 14 0.736 4.105 4.674 1.00 0.00 C ATOM 212 CG GLN A 14 0.276 3.845 6.110 1.00 0.00 C ATOM 213 CD GLN A 14 1.367 4.261 7.088 1.00 0.00 C ATOM 214 OE1 GLN A 14 1.887 5.373 6.999 1.00 0.00 O ATOM 215 NE2 GLN A 14 1.751 3.431 8.018 1.00 0.00 N ATOM 0 H GLN A 14 0.146 1.749 4.281 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.307 4.172 4.012 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.643 3.539 4.463 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.980 5.159 4.544 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.639 4.401 6.314 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.042 2.788 6.240 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.319 2.510 8.090 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.484 3.703 8.673 1.00 0.00 H new ATOM 224 N CYS A 15 0.543 3.265 1.501 1.00 0.00 N ATOM 225 CA CYS A 15 0.914 3.598 0.133 1.00 0.00 C ATOM 226 C CYS A 15 -0.323 3.856 -0.720 1.00 0.00 C ATOM 227 O CYS A 15 -0.225 4.394 -1.824 1.00 0.00 O ATOM 228 CB CYS A 15 1.740 2.464 -0.473 1.00 0.00 C ATOM 229 SG CYS A 15 3.388 2.464 0.266 1.00 0.00 S ATOM 0 H CYS A 15 0.758 2.308 1.780 1.00 0.00 H new ATOM 0 HA CYS A 15 1.512 4.509 0.152 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.250 1.507 -0.296 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.813 2.589 -1.553 1.00 0.00 H new ATOM 234 N ARG A 16 -1.486 3.463 -0.213 1.00 0.00 N ATOM 235 CA ARG A 16 -2.724 3.656 -0.952 1.00 0.00 C ATOM 236 C ARG A 16 -2.951 5.142 -1.229 1.00 0.00 C ATOM 237 O ARG A 16 -3.546 5.509 -2.241 1.00 0.00 O ATOM 238 CB ARG A 16 -3.903 3.102 -0.143 1.00 0.00 C ATOM 239 CG ARG A 16 -4.214 4.029 1.038 1.00 0.00 C ATOM 240 CD ARG A 16 -5.186 3.335 1.993 1.00 0.00 C ATOM 241 NE ARG A 16 -5.520 4.223 3.100 1.00 0.00 N ATOM 242 CZ ARG A 16 -6.496 5.119 2.992 1.00 0.00 C ATOM 243 NH1 ARG A 16 -7.174 5.216 1.880 1.00 0.00 N ATOM 244 NH2 ARG A 16 -6.774 5.906 3.995 1.00 0.00 N ATOM 0 H ARG A 16 -1.596 3.014 0.696 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.650 3.125 -1.901 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.781 3.008 -0.783 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.666 2.103 0.222 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.294 4.287 1.563 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.647 4.962 0.677 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.092 3.050 1.459 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.740 2.417 2.375 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.996 4.156 3.972 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.955 4.604 1.094 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.923 5.904 1.798 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.242 5.834 4.862 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.523 6.593 3.912 1.00 0.00 H new ATOM 258 N LYS A 17 -2.473 5.988 -0.319 1.00 0.00 N ATOM 259 CA LYS A 17 -2.633 7.430 -0.477 1.00 0.00 C ATOM 260 C LYS A 17 -1.894 7.924 -1.717 1.00 0.00 C ATOM 261 O LYS A 17 -2.400 8.764 -2.458 1.00 0.00 O ATOM 262 CB LYS A 17 -2.097 8.153 0.763 1.00 0.00 C ATOM 263 CG LYS A 17 -3.017 7.873 1.954 1.00 0.00 C ATOM 264 CD LYS A 17 -2.482 8.593 3.192 1.00 0.00 C ATOM 265 CE LYS A 17 -3.380 8.284 4.392 1.00 0.00 C ATOM 266 NZ LYS A 17 -4.754 8.797 4.129 1.00 0.00 N ATOM 0 H LYS A 17 -1.977 5.704 0.526 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.695 7.646 -0.595 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.085 7.816 0.985 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.042 9.226 0.576 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.029 8.211 1.733 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.073 6.800 2.140 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.460 8.274 3.398 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.451 9.668 3.015 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.410 7.209 4.571 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.974 8.746 5.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.264 8.901 5.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.695 9.721 3.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.264 8.127 3.518 1.00 0.00 H new ATOM 280 N PHE A 18 -0.695 7.393 -1.935 1.00 0.00 N ATOM 281 CA PHE A 18 0.103 7.784 -3.091 1.00 0.00 C ATOM 282 C PHE A 18 -0.551 7.312 -4.386 1.00 0.00 C ATOM 283 O PHE A 18 -0.549 8.022 -5.391 1.00 0.00 O ATOM 284 CB PHE A 18 1.508 7.191 -2.982 1.00 0.00 C ATOM 285 CG PHE A 18 2.308 7.993 -1.988 1.00 0.00 C ATOM 286 CD1 PHE A 18 2.248 7.683 -0.624 1.00 0.00 C ATOM 287 CD2 PHE A 18 3.109 9.053 -2.430 1.00 0.00 C ATOM 288 CE1 PHE A 18 2.987 8.432 0.297 1.00 0.00 C ATOM 289 CE2 PHE A 18 3.850 9.801 -1.510 1.00 0.00 C ATOM 290 CZ PHE A 18 3.788 9.491 -0.147 1.00 0.00 C ATOM 0 H PHE A 18 -0.258 6.696 -1.332 1.00 0.00 H new ATOM 0 HA PHE A 18 0.167 8.872 -3.108 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.453 6.149 -2.666 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.998 7.203 -3.956 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.631 6.865 -0.283 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.154 9.293 -3.482 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.940 8.194 1.349 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.470 10.617 -1.851 1.00 0.00 H new ATOM 0 HZ PHE A 18 4.359 10.070 0.564 1.00 0.00 H new ATOM 300 N GLY A 19 -1.107 6.103 -4.351 1.00 0.00 N ATOM 301 CA GLY A 19 -1.763 5.534 -5.525 1.00 0.00 C ATOM 302 C GLY A 19 -3.257 5.822 -5.510 1.00 0.00 C ATOM 303 O GLY A 19 -3.763 6.491 -4.610 1.00 0.00 O ATOM 0 H GLY A 19 -1.116 5.502 -3.527 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.319 5.948 -6.430 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.597 4.457 -5.552 1.00 0.00 H new