USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 147 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 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -7.19! C(o=-7.2!,f=-5.3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N ARG A 5 8.279 -7.497 0.484 1.00 0.00 N ATOM 81 CA ARG A 5 9.703 -7.595 0.755 1.00 0.00 C ATOM 82 C ARG A 5 10.374 -6.233 0.567 1.00 0.00 C ATOM 83 O ARG A 5 11.573 -6.090 0.802 1.00 0.00 O ATOM 84 CB ARG A 5 10.370 -8.616 -0.169 1.00 0.00 C ATOM 85 CG ARG A 5 11.304 -9.538 0.618 1.00 0.00 C ATOM 86 CD ARG A 5 10.540 -10.734 1.190 1.00 0.00 C ATOM 87 NE ARG A 5 9.844 -10.340 2.436 1.00 0.00 N ATOM 88 CZ ARG A 5 8.806 -11.006 2.959 1.00 0.00 C ATOM 89 NH1 ARG A 5 8.336 -12.101 2.347 1.00 0.00 N ATOM 90 NH2 ARG A 5 8.237 -10.575 4.093 1.00 0.00 N ATOM 0 HA ARG A 5 9.822 -7.923 1.787 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.607 -9.209 -0.673 1.00 0.00 H new ATOM 0 HB3 ARG A 5 10.934 -8.097 -0.944 1.00 0.00 H new ATOM 0 HG2 ARG A 5 12.105 -9.891 -0.032 1.00 0.00 H new ATOM 0 HG3 ARG A 5 11.773 -8.980 1.429 1.00 0.00 H new ATOM 0 HD2 ARG A 5 9.818 -11.098 0.459 1.00 0.00 H new ATOM 0 HD3 ARG A 5 11.229 -11.554 1.392 1.00 0.00 H new ATOM 0 HE ARG A 5 10.176 -9.510 2.927 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.768 -12.428 1.483 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.546 -12.608 2.745 1.00 0.00 H new ATOM 0 HH21 ARG A 5 8.594 -9.740 4.558 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.447 -11.082 4.492 1.00 0.00 H new ATOM 104 N ILE A 6 9.572 -5.266 0.146 1.00 0.00 N ATOM 105 CA ILE A 6 10.073 -3.921 -0.076 1.00 0.00 C ATOM 106 C ILE A 6 11.192 -3.626 0.926 1.00 0.00 C ATOM 107 O ILE A 6 12.163 -2.947 0.595 1.00 0.00 O ATOM 108 CB ILE A 6 8.927 -2.908 -0.033 1.00 0.00 C ATOM 109 CG1 ILE A 6 7.931 -3.159 -1.168 1.00 0.00 C ATOM 110 CG2 ILE A 6 9.462 -1.474 -0.046 1.00 0.00 C ATOM 111 CD1 ILE A 6 7.144 -1.889 -1.496 1.00 0.00 C ATOM 0 H ILE A 6 8.578 -5.388 -0.047 1.00 0.00 H new ATOM 0 HA ILE A 6 10.506 -3.836 -1.073 1.00 0.00 H new ATOM 0 HB ILE A 6 8.387 -3.042 0.905 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.464 -3.501 -2.055 1.00 0.00 H new ATOM 0 HG13 ILE A 6 7.243 -3.955 -0.883 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.627 -0.774 -0.015 1.00 0.00 H new ATOM 0 HG22 ILE A 6 10.101 -1.316 0.823 1.00 0.00 H new ATOM 0 HG23 ILE A 6 10.040 -1.309 -0.956 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.443 -2.094 -2.305 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.593 -1.564 -0.613 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.834 -1.103 -1.803 1.00 0.00 H new ATOM 123 N THR A 7 11.018 -4.152 2.129 1.00 0.00 N ATOM 124 CA THR A 7 12.001 -3.954 3.181 1.00 0.00 C ATOM 125 C THR A 7 13.415 -3.960 2.598 1.00 0.00 C ATOM 126 O THR A 7 14.292 -3.244 3.079 1.00 0.00 O ATOM 127 CB THR A 7 11.778 -5.031 4.245 1.00 0.00 C ATOM 128 OG1 THR A 7 11.103 -4.346 5.296 1.00 0.00 O ATOM 129 CG2 THR A 7 13.086 -5.501 4.886 1.00 0.00 C ATOM 0 H THR A 7 10.211 -4.715 2.399 1.00 0.00 H new ATOM 0 HA THR A 7 11.883 -2.979 3.654 1.00 0.00 H new ATOM 0 HB THR A 7 11.267 -5.883 3.797 1.00 0.00 H new ATOM 0 HG1 THR A 7 10.918 -4.971 6.028 1.00 0.00 H new ATOM 0 HG21 THR A 7 12.871 -6.265 5.633 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.738 -5.918 4.118 1.00 0.00 H new ATOM 0 HG23 THR A 7 13.582 -4.656 5.363 1.00 0.00 H new ATOM 137 N ARG A 8 13.593 -4.776 1.569 1.00 0.00 N ATOM 138 CA ARG A 8 14.886 -4.885 0.915 1.00 0.00 C ATOM 139 C ARG A 8 15.249 -3.563 0.235 1.00 0.00 C ATOM 140 O ARG A 8 16.355 -3.054 0.411 1.00 0.00 O ATOM 141 CB ARG A 8 14.883 -6.004 -0.128 1.00 0.00 C ATOM 142 CG ARG A 8 15.210 -7.353 0.514 1.00 0.00 C ATOM 143 CD ARG A 8 15.681 -8.361 -0.537 1.00 0.00 C ATOM 144 NE ARG A 8 14.760 -9.519 -0.576 1.00 0.00 N ATOM 145 CZ ARG A 8 14.706 -10.402 -1.582 1.00 0.00 C ATOM 146 NH1 ARG A 8 15.518 -10.264 -2.639 1.00 0.00 N ATOM 147 NH2 ARG A 8 13.839 -11.422 -1.533 1.00 0.00 N ATOM 0 H ARG A 8 12.863 -5.368 1.172 1.00 0.00 H new ATOM 0 HA ARG A 8 15.626 -5.120 1.680 1.00 0.00 H new ATOM 0 HB2 ARG A 8 13.907 -6.054 -0.610 1.00 0.00 H new ATOM 0 HB3 ARG A 8 15.612 -5.782 -0.907 1.00 0.00 H new ATOM 0 HG2 ARG A 8 15.984 -7.222 1.270 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.328 -7.740 1.025 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.722 -7.885 -1.517 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.691 -8.697 -0.304 1.00 0.00 H new ATOM 0 HE ARG A 8 14.127 -9.653 0.212 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.177 -9.487 -2.678 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.477 -10.936 -3.405 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.220 -11.527 -0.729 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.798 -12.094 -2.299 1.00 0.00 H new ATOM 161 N LYS A 9 14.298 -3.047 -0.529 1.00 0.00 N ATOM 162 CA LYS A 9 14.504 -1.795 -1.237 1.00 0.00 C ATOM 163 C LYS A 9 14.682 -0.663 -0.222 1.00 0.00 C ATOM 164 O LYS A 9 15.391 0.307 -0.486 1.00 0.00 O ATOM 165 CB LYS A 9 13.371 -1.551 -2.236 1.00 0.00 C ATOM 166 CG LYS A 9 13.593 -2.350 -3.522 1.00 0.00 C ATOM 167 CD LYS A 9 13.301 -1.494 -4.756 1.00 0.00 C ATOM 168 CE LYS A 9 12.208 -2.130 -5.618 1.00 0.00 C ATOM 169 NZ LYS A 9 12.392 -1.766 -7.040 1.00 0.00 N ATOM 0 H LYS A 9 13.383 -3.473 -0.673 1.00 0.00 H new ATOM 0 HA LYS A 9 15.417 -1.839 -1.830 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.419 -1.834 -1.788 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.310 -0.488 -2.470 1.00 0.00 H new ATOM 0 HG2 LYS A 9 14.622 -2.709 -3.559 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.949 -3.229 -3.524 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.990 -0.496 -4.446 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.211 -1.376 -5.345 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.234 -3.214 -5.508 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.228 -1.799 -5.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.642 -2.206 -7.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.344 -0.732 -7.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.319 -2.104 -7.368 1.00 0.00 H new ATOM 183 N ILE A 10 14.027 -0.826 0.918 1.00 0.00 N ATOM 184 CA ILE A 10 14.104 0.170 1.974 1.00 0.00 C ATOM 185 C ILE A 10 15.563 0.341 2.401 1.00 0.00 C ATOM 186 O ILE A 10 16.067 1.462 2.464 1.00 0.00 O ATOM 187 CB ILE A 10 13.165 -0.197 3.125 1.00 0.00 C ATOM 188 CG1 ILE A 10 11.759 -0.508 2.608 1.00 0.00 C ATOM 189 CG2 ILE A 10 13.154 0.899 4.193 1.00 0.00 C ATOM 190 CD1 ILE A 10 10.927 0.770 2.479 1.00 0.00 C ATOM 0 H ILE A 10 13.441 -1.632 1.134 1.00 0.00 H new ATOM 0 HA ILE A 10 13.762 1.139 1.611 1.00 0.00 H new ATOM 0 HB ILE A 10 13.542 -1.104 3.598 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.825 -1.003 1.639 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.263 -1.202 3.287 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.479 0.614 5.000 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.160 1.030 4.591 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.815 1.835 3.750 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.932 0.521 2.110 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.842 1.249 3.454 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.413 1.452 1.781 1.00 0.00 H new ATOM 202 N ILE A 11 16.200 -0.785 2.684 1.00 0.00 N ATOM 203 CA ILE A 11 17.591 -0.773 3.103 1.00 0.00 C ATOM 204 C ILE A 11 18.472 -0.361 1.922 1.00 0.00 C ATOM 205 O ILE A 11 19.495 0.297 2.106 1.00 0.00 O ATOM 206 CB ILE A 11 17.977 -2.121 3.717 1.00 0.00 C ATOM 207 CG1 ILE A 11 17.830 -3.251 2.697 1.00 0.00 C ATOM 208 CG2 ILE A 11 17.176 -2.392 4.992 1.00 0.00 C ATOM 209 CD1 ILE A 11 18.499 -4.532 3.197 1.00 0.00 C ATOM 0 H ILE A 11 15.778 -1.712 2.631 1.00 0.00 H new ATOM 0 HA ILE A 11 17.745 -0.034 3.889 1.00 0.00 H new ATOM 0 HB ILE A 11 19.029 -2.078 4.000 1.00 0.00 H new ATOM 0 HG12 ILE A 11 16.773 -3.439 2.507 1.00 0.00 H new ATOM 0 HG13 ILE A 11 18.276 -2.950 1.749 1.00 0.00 H new ATOM 0 HG21 ILE A 11 17.469 -3.356 5.408 1.00 0.00 H new ATOM 0 HG22 ILE A 11 17.375 -1.606 5.721 1.00 0.00 H new ATOM 0 HG23 ILE A 11 16.112 -2.407 4.757 1.00 0.00 H new ATOM 0 HD11 ILE A 11 18.380 -5.319 2.453 1.00 0.00 H new ATOM 0 HD12 ILE A 11 19.560 -4.347 3.363 1.00 0.00 H new ATOM 0 HD13 ILE A 11 18.035 -4.844 4.133 1.00 0.00 H new ATOM 221 N HIS A 12 18.043 -0.765 0.736 1.00 0.00 N ATOM 222 CA HIS A 12 18.779 -0.445 -0.475 1.00 0.00 C ATOM 223 C HIS A 12 18.876 1.074 -0.632 1.00 0.00 C ATOM 224 O HIS A 12 19.970 1.619 -0.767 1.00 0.00 O ATOM 225 CB HIS A 12 18.149 -1.127 -1.691 1.00 0.00 C ATOM 226 CG HIS A 12 18.518 -0.494 -3.011 1.00 0.00 C ATOM 227 ND1 HIS A 12 18.863 -1.236 -4.128 1.00 0.00 N ATOM 228 CD2 HIS A 12 18.592 0.817 -3.381 1.00 0.00 C ATOM 229 CE1 HIS A 12 19.132 -0.398 -5.119 1.00 0.00 C ATOM 230 NE2 HIS A 12 18.964 0.873 -4.654 1.00 0.00 N ATOM 0 H HIS A 12 17.195 -1.311 0.588 1.00 0.00 H new ATOM 0 HA HIS A 12 19.795 -0.833 -0.399 1.00 0.00 H new ATOM 0 HB2 HIS A 12 18.452 -2.174 -1.705 1.00 0.00 H new ATOM 0 HB3 HIS A 12 17.065 -1.110 -1.583 1.00 0.00 H new ATOM 0 HD1 HIS A 12 18.903 -2.254 -4.179 1.00 0.00 H new ATOM 0 HD2 HIS A 12 18.383 1.665 -2.746 1.00 0.00 H new ATOM 0 HE1 HIS A 12 19.432 -0.673 -6.119 1.00 0.00 H new ATOM 239 N ILE A 13 17.716 1.714 -0.608 1.00 0.00 N ATOM 240 CA ILE A 13 17.656 3.159 -0.745 1.00 0.00 C ATOM 241 C ILE A 13 18.751 3.795 0.113 1.00 0.00 C ATOM 242 O ILE A 13 19.650 4.452 -0.408 1.00 0.00 O ATOM 243 CB ILE A 13 16.249 3.670 -0.425 1.00 0.00 C ATOM 244 CG1 ILE A 13 15.197 2.939 -1.262 1.00 0.00 C ATOM 245 CG2 ILE A 13 16.165 5.188 -0.596 1.00 0.00 C ATOM 246 CD1 ILE A 13 14.616 3.859 -2.337 1.00 0.00 C ATOM 0 H ILE A 13 16.810 1.258 -0.496 1.00 0.00 H new ATOM 0 HA ILE A 13 17.849 3.452 -1.777 1.00 0.00 H new ATOM 0 HB ILE A 13 16.036 3.452 0.622 1.00 0.00 H new ATOM 0 HG12 ILE A 13 15.645 2.063 -1.731 1.00 0.00 H new ATOM 0 HG13 ILE A 13 14.397 2.580 -0.614 1.00 0.00 H new ATOM 0 HG21 ILE A 13 15.155 5.525 -0.363 1.00 0.00 H new ATOM 0 HG22 ILE A 13 16.873 5.670 0.078 1.00 0.00 H new ATOM 0 HG23 ILE A 13 16.407 5.452 -1.626 1.00 0.00 H new ATOM 0 HD11 ILE A 13 13.871 3.315 -2.918 1.00 0.00 H new ATOM 0 HD12 ILE A 13 14.148 4.722 -1.863 1.00 0.00 H new ATOM 0 HD13 ILE A 13 15.415 4.197 -2.997 1.00 0.00 H new ATOM 258 N ILE A 14 18.639 3.576 1.416 1.00 0.00 N ATOM 259 CA ILE A 14 19.609 4.120 2.351 1.00 0.00 C ATOM 260 C ILE A 14 21.020 3.762 1.882 1.00 0.00 C ATOM 261 O ILE A 14 21.916 4.605 1.899 1.00 0.00 O ATOM 262 CB ILE A 14 19.298 3.654 3.775 1.00 0.00 C ATOM 263 CG1 ILE A 14 17.791 3.660 4.037 1.00 0.00 C ATOM 264 CG2 ILE A 14 20.062 4.490 4.804 1.00 0.00 C ATOM 265 CD1 ILE A 14 17.108 4.806 3.288 1.00 0.00 C ATOM 0 H ILE A 14 17.892 3.030 1.845 1.00 0.00 H new ATOM 0 HA ILE A 14 19.547 5.208 2.374 1.00 0.00 H new ATOM 0 HB ILE A 14 19.639 2.624 3.880 1.00 0.00 H new ATOM 0 HG12 ILE A 14 17.360 2.709 3.724 1.00 0.00 H new ATOM 0 HG13 ILE A 14 17.605 3.758 5.106 1.00 0.00 H new ATOM 0 HG21 ILE A 14 19.823 4.139 5.808 1.00 0.00 H new ATOM 0 HG22 ILE A 14 21.133 4.391 4.630 1.00 0.00 H new ATOM 0 HG23 ILE A 14 19.774 5.537 4.708 1.00 0.00 H new ATOM 0 HD11 ILE A 14 16.037 4.787 3.492 1.00 0.00 H new ATOM 0 HD12 ILE A 14 17.524 5.757 3.621 1.00 0.00 H new ATOM 0 HD13 ILE A 14 17.276 4.692 2.217 1.00 0.00 H new ATOM 277 N LYS A 15 21.174 2.511 1.473 1.00 0.00 N ATOM 278 CA LYS A 15 22.462 2.031 1.000 1.00 0.00 C ATOM 279 C LYS A 15 22.741 2.617 -0.386 1.00 0.00 C ATOM 280 O LYS A 15 23.853 2.502 -0.900 1.00 0.00 O ATOM 281 CB LYS A 15 22.513 0.503 1.044 1.00 0.00 C ATOM 282 CG LYS A 15 23.542 0.018 2.067 1.00 0.00 C ATOM 283 CD LYS A 15 23.150 -1.348 2.634 1.00 0.00 C ATOM 284 CE LYS A 15 22.101 -1.202 3.738 1.00 0.00 C ATOM 285 NZ LYS A 15 21.732 -2.529 4.281 1.00 0.00 N ATOM 0 H LYS A 15 20.428 1.815 1.459 1.00 0.00 H new ATOM 0 HA LYS A 15 23.262 2.372 1.658 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.529 0.110 1.299 1.00 0.00 H new ATOM 0 HB3 LYS A 15 22.766 0.115 0.057 1.00 0.00 H new ATOM 0 HG2 LYS A 15 24.524 -0.047 1.598 1.00 0.00 H new ATOM 0 HG3 LYS A 15 23.624 0.742 2.877 1.00 0.00 H new ATOM 0 HD2 LYS A 15 22.758 -1.978 1.836 1.00 0.00 H new ATOM 0 HD3 LYS A 15 24.033 -1.848 3.031 1.00 0.00 H new ATOM 0 HE2 LYS A 15 22.491 -0.571 4.537 1.00 0.00 H new ATOM 0 HE3 LYS A 15 21.215 -0.705 3.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 21.019 -2.412 5.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 21.341 -3.119 3.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 22.577 -2.989 4.676 1.00 0.00 H new ATOM 299 N LYS A 16 21.713 3.232 -0.951 1.00 0.00 N ATOM 300 CA LYS A 16 21.834 3.836 -2.267 1.00 0.00 C ATOM 301 C LYS A 16 21.700 5.355 -2.141 1.00 0.00 C ATOM 302 O LYS A 16 22.378 6.102 -2.845 1.00 0.00 O ATOM 303 CB LYS A 16 20.831 3.209 -3.238 1.00 0.00 C ATOM 304 CG LYS A 16 21.547 2.585 -4.438 1.00 0.00 C ATOM 305 CD LYS A 16 22.677 3.489 -4.934 1.00 0.00 C ATOM 306 CE LYS A 16 24.045 2.898 -4.588 1.00 0.00 C ATOM 307 NZ LYS A 16 25.046 3.975 -4.417 1.00 0.00 N ATOM 0 H LYS A 16 20.792 3.325 -0.522 1.00 0.00 H new ATOM 0 HA LYS A 16 22.819 3.636 -2.689 1.00 0.00 H new ATOM 0 HB2 LYS A 16 20.247 2.447 -2.722 1.00 0.00 H new ATOM 0 HB3 LYS A 16 20.130 3.969 -3.583 1.00 0.00 H new ATOM 0 HG2 LYS A 16 21.951 1.612 -4.159 1.00 0.00 H new ATOM 0 HG3 LYS A 16 20.833 2.415 -5.244 1.00 0.00 H new ATOM 0 HD2 LYS A 16 22.596 3.619 -6.013 1.00 0.00 H new ATOM 0 HD3 LYS A 16 22.580 4.478 -4.485 1.00 0.00 H new ATOM 0 HE2 LYS A 16 23.973 2.311 -3.672 1.00 0.00 H new ATOM 0 HE3 LYS A 16 24.365 2.218 -5.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 25.969 3.557 -4.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 25.126 4.518 -5.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 24.747 4.608 -3.648 1.00 0.00 H new ATOM 321 N TYR A 17 20.821 5.767 -1.239 1.00 0.00 N ATOM 322 CA TYR A 17 20.590 7.183 -1.012 1.00 0.00 C ATOM 323 C TYR A 17 21.353 7.672 0.221 1.00 0.00 C ATOM 324 O TYR A 17 21.183 8.813 0.648 1.00 0.00 O ATOM 325 CB TYR A 17 19.088 7.330 -0.759 1.00 0.00 C ATOM 326 CG TYR A 17 18.317 7.948 -1.927 1.00 0.00 C ATOM 327 CD1 TYR A 17 18.452 7.424 -3.197 1.00 0.00 C ATOM 328 CD2 TYR A 17 17.488 9.029 -1.711 1.00 0.00 C ATOM 329 CE1 TYR A 17 17.727 8.006 -4.297 1.00 0.00 C ATOM 330 CE2 TYR A 17 16.762 9.611 -2.811 1.00 0.00 C ATOM 331 CZ TYR A 17 16.918 9.070 -4.049 1.00 0.00 C ATOM 332 OH TYR A 17 16.233 9.620 -5.088 1.00 0.00 O ATOM 0 H TYR A 17 20.260 5.145 -0.657 1.00 0.00 H new ATOM 0 HA TYR A 17 20.929 7.769 -1.866 1.00 0.00 H new ATOM 0 HB2 TYR A 17 18.669 6.348 -0.540 1.00 0.00 H new ATOM 0 HB3 TYR A 17 18.938 7.946 0.128 1.00 0.00 H new ATOM 0 HD1 TYR A 17 19.101 6.578 -3.366 1.00 0.00 H new ATOM 0 HD2 TYR A 17 17.383 9.439 -0.717 1.00 0.00 H new ATOM 0 HE1 TYR A 17 17.824 7.606 -5.296 1.00 0.00 H new ATOM 0 HE2 TYR A 17 16.109 10.457 -2.656 1.00 0.00 H new ATOM 0 HH TYR A 17 15.694 10.372 -4.763 1.00 0.00 H new ATOM 342 N GLY A 18 22.177 6.785 0.758 1.00 0.00 N ATOM 343 CA GLY A 18 22.967 7.112 1.933 1.00 0.00 C ATOM 344 C GLY A 18 23.347 8.594 1.942 1.00 0.00 C ATOM 345 O GLY A 18 24.429 8.964 1.489 1.00 0.00 O ATOM 0 H GLY A 18 22.315 5.840 0.401 1.00 0.00 H new ATOM 0 HA2 GLY A 18 22.402 6.872 2.834 1.00 0.00 H new ATOM 0 HA3 GLY A 18 23.870 6.501 1.951 1.00 0.00 H new