USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -4.73! C(o=-4.7!,f=-10!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 6 -4.051 -7.037 0.627 1.00 0.00 N ATOM 92 CA ILE A 6 -3.160 -7.665 -0.340 1.00 0.00 C ATOM 93 C ILE A 6 -1.776 -7.022 -0.307 1.00 0.00 C ATOM 94 O ILE A 6 -1.648 -5.799 -0.373 1.00 0.00 O ATOM 95 CB ILE A 6 -3.729 -7.571 -1.771 1.00 0.00 C ATOM 96 CG1 ILE A 6 -2.834 -8.329 -2.756 1.00 0.00 C ATOM 97 CG2 ILE A 6 -3.879 -6.116 -2.191 1.00 0.00 C ATOM 98 CD1 ILE A 6 -3.412 -9.655 -3.201 1.00 0.00 C ATOM 0 HA ILE A 6 -3.075 -8.715 -0.061 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.716 -8.033 -1.781 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.662 -7.704 -3.633 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.863 -8.502 -2.292 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.282 -6.069 -3.203 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.558 -5.608 -1.506 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.905 -5.628 -2.165 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.725 -10.136 -3.897 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.558 -10.298 -2.333 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.370 -9.487 -3.694 1.00 0.00 H new ATOM 110 N LEU A 7 -0.744 -7.853 -0.205 1.00 0.00 N ATOM 111 CA LEU A 7 0.630 -7.364 -0.162 1.00 0.00 C ATOM 112 C LEU A 7 0.956 -6.547 -1.407 1.00 0.00 C ATOM 113 O LEU A 7 0.552 -6.899 -2.515 1.00 0.00 O ATOM 114 CB LEU A 7 1.606 -8.535 -0.040 1.00 0.00 C ATOM 115 CG LEU A 7 1.398 -9.427 1.186 1.00 0.00 C ATOM 116 CD1 LEU A 7 2.443 -10.532 1.222 1.00 0.00 C ATOM 117 CD2 LEU A 7 1.445 -8.599 2.464 1.00 0.00 C ATOM 0 H LEU A 7 -0.833 -8.868 -0.151 1.00 0.00 H new ATOM 0 HA LEU A 7 0.732 -6.720 0.712 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.525 -9.150 -0.936 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.622 -8.140 -0.015 1.00 0.00 H new ATOM 0 HG LEU A 7 0.413 -9.888 1.115 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.281 -11.157 2.100 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.359 -11.141 0.322 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.438 -10.090 1.270 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.295 -9.250 3.325 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.415 -8.109 2.544 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.658 -7.845 2.438 1.00 0.00 H new ATOM 129 N LEU A 8 1.692 -5.456 -1.219 1.00 0.00 N ATOM 130 CA LEU A 8 2.072 -4.593 -2.330 1.00 0.00 C ATOM 131 C LEU A 8 3.232 -3.686 -1.937 1.00 0.00 C ATOM 132 O LEU A 8 3.077 -2.796 -1.101 1.00 0.00 O ATOM 133 CB LEU A 8 0.875 -3.753 -2.785 1.00 0.00 C ATOM 134 CG LEU A 8 0.522 -3.878 -4.271 1.00 0.00 C ATOM 135 CD1 LEU A 8 -0.842 -4.528 -4.446 1.00 0.00 C ATOM 136 CD2 LEU A 8 0.554 -2.515 -4.946 1.00 0.00 C ATOM 0 H LEU A 8 2.036 -5.150 -0.309 1.00 0.00 H new ATOM 0 HA LEU A 8 2.394 -5.224 -3.158 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.004 -4.039 -2.195 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.080 -2.706 -2.563 1.00 0.00 H new ATOM 0 HG LEU A 8 1.268 -4.514 -4.746 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.074 -4.607 -5.508 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.830 -5.523 -4.002 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.601 -3.920 -3.954 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.301 -2.625 -6.000 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.168 -1.854 -4.466 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.553 -2.088 -4.856 1.00 0.00 H new ATOM 148 N GLU A 9 4.393 -3.920 -2.542 1.00 0.00 N ATOM 149 CA GLU A 9 5.584 -3.127 -2.251 1.00 0.00 C ATOM 150 C GLU A 9 5.808 -2.061 -3.317 1.00 0.00 C ATOM 151 O GLU A 9 5.776 -2.349 -4.513 1.00 0.00 O ATOM 152 CB GLU A 9 6.812 -4.034 -2.156 1.00 0.00 C ATOM 153 CG GLU A 9 7.110 -4.789 -3.442 1.00 0.00 C ATOM 154 CD GLU A 9 7.446 -6.246 -3.197 1.00 0.00 C ATOM 155 OE1 GLU A 9 6.602 -6.962 -2.618 1.00 0.00 O ATOM 156 OE2 GLU A 9 8.554 -6.673 -3.586 1.00 0.00 O ATOM 0 H GLU A 9 4.535 -4.653 -3.237 1.00 0.00 H new ATOM 0 HA GLU A 9 5.431 -2.628 -1.294 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.680 -3.431 -1.889 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.662 -4.752 -1.349 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.247 -4.725 -4.105 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.943 -4.309 -3.956 1.00 0.00 H new ATOM 163 N CYS A 10 6.028 -0.825 -2.875 1.00 0.00 N ATOM 164 CA CYS A 10 6.250 0.285 -3.795 1.00 0.00 C ATOM 165 C CYS A 10 7.087 1.379 -3.140 1.00 0.00 C ATOM 166 O CYS A 10 7.298 1.372 -1.927 1.00 0.00 O ATOM 167 CB CYS A 10 4.909 0.862 -4.268 1.00 0.00 C ATOM 168 SG CYS A 10 3.444 0.072 -3.522 1.00 0.00 S ATOM 0 H CYS A 10 6.057 -0.568 -1.888 1.00 0.00 H new ATOM 0 HA CYS A 10 6.797 -0.096 -4.657 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.886 1.928 -4.042 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.847 0.764 -5.352 1.00 0.00 H new ATOM 173 N LYS A 11 7.558 2.322 -3.951 1.00 0.00 N ATOM 174 CA LYS A 11 8.370 3.426 -3.452 1.00 0.00 C ATOM 175 C LYS A 11 7.485 4.583 -2.998 1.00 0.00 C ATOM 176 O LYS A 11 7.404 4.886 -1.808 1.00 0.00 O ATOM 177 CB LYS A 11 9.343 3.901 -4.534 1.00 0.00 C ATOM 178 CG LYS A 11 10.781 4.016 -4.050 1.00 0.00 C ATOM 179 CD LYS A 11 11.690 3.023 -4.758 1.00 0.00 C ATOM 180 CE LYS A 11 13.151 3.423 -4.635 1.00 0.00 C ATOM 181 NZ LYS A 11 13.846 2.665 -3.557 1.00 0.00 N ATOM 0 H LYS A 11 7.391 2.343 -4.957 1.00 0.00 H new ATOM 0 HA LYS A 11 8.942 3.070 -2.595 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.305 3.208 -5.375 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.015 4.872 -4.906 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.144 5.029 -4.222 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.819 3.842 -2.975 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.546 2.029 -4.334 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.415 2.963 -5.811 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.656 3.249 -5.585 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.219 4.491 -4.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.840 2.967 -3.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.380 2.851 -2.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.804 1.647 -3.766 1.00 0.00 H new ATOM 195 N LYS A 12 6.819 5.223 -3.955 1.00 0.00 N ATOM 196 CA LYS A 12 5.935 6.343 -3.653 1.00 0.00 C ATOM 197 C LYS A 12 4.579 5.838 -3.173 1.00 0.00 C ATOM 198 O LYS A 12 3.998 4.931 -3.770 1.00 0.00 O ATOM 199 CB LYS A 12 5.756 7.228 -4.888 1.00 0.00 C ATOM 200 CG LYS A 12 4.850 8.426 -4.652 1.00 0.00 C ATOM 201 CD LYS A 12 5.610 9.737 -4.781 1.00 0.00 C ATOM 202 CE LYS A 12 4.961 10.840 -3.960 1.00 0.00 C ATOM 203 NZ LYS A 12 5.634 11.023 -2.645 1.00 0.00 N ATOM 0 H LYS A 12 6.875 4.985 -4.945 1.00 0.00 H new ATOM 0 HA LYS A 12 6.390 6.935 -2.858 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.733 7.581 -5.216 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.345 6.627 -5.699 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.029 8.409 -5.369 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.407 8.358 -3.658 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.640 9.596 -4.453 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.647 10.036 -5.829 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.995 11.776 -4.518 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.909 10.602 -3.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.162 11.784 -2.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.580 10.138 -2.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.631 11.275 -2.798 1.00 0.00 H new ATOM 217 N ASP A 13 4.083 6.421 -2.087 1.00 0.00 N ATOM 218 CA ASP A 13 2.799 6.017 -1.527 1.00 0.00 C ATOM 219 C ASP A 13 1.692 6.088 -2.571 1.00 0.00 C ATOM 220 O ASP A 13 0.778 5.264 -2.574 1.00 0.00 O ATOM 221 CB ASP A 13 2.437 6.876 -0.312 1.00 0.00 C ATOM 222 CG ASP A 13 3.554 6.934 0.712 1.00 0.00 C ATOM 223 OD1 ASP A 13 4.638 6.372 0.445 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.346 7.542 1.782 1.00 0.00 O ATOM 0 H ASP A 13 4.549 7.172 -1.579 1.00 0.00 H new ATOM 0 HA ASP A 13 2.896 4.981 -1.204 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.200 7.887 -0.644 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.539 6.475 0.157 1.00 0.00 H new ATOM 229 N SER A 14 1.788 7.069 -3.458 1.00 0.00 N ATOM 230 CA SER A 14 0.803 7.246 -4.517 1.00 0.00 C ATOM 231 C SER A 14 0.641 5.963 -5.328 1.00 0.00 C ATOM 232 O SER A 14 -0.449 5.653 -5.810 1.00 0.00 O ATOM 233 CB SER A 14 1.213 8.396 -5.438 1.00 0.00 C ATOM 234 OG SER A 14 1.380 9.600 -4.709 1.00 0.00 O ATOM 0 H SER A 14 2.541 7.757 -3.465 1.00 0.00 H new ATOM 0 HA SER A 14 -0.154 7.486 -4.053 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.143 8.144 -5.947 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.455 8.536 -6.209 1.00 0.00 H new ATOM 0 HG SER A 14 1.644 10.319 -5.321 1.00 0.00 H new ATOM 239 N ASP A 15 1.739 5.226 -5.482 1.00 0.00 N ATOM 240 CA ASP A 15 1.732 3.980 -6.242 1.00 0.00 C ATOM 241 C ASP A 15 0.620 3.043 -5.780 1.00 0.00 C ATOM 242 O ASP A 15 0.052 2.301 -6.582 1.00 0.00 O ATOM 243 CB ASP A 15 3.087 3.280 -6.118 1.00 0.00 C ATOM 244 CG ASP A 15 3.541 2.663 -7.426 1.00 0.00 C ATOM 245 OD1 ASP A 15 2.673 2.358 -8.271 1.00 0.00 O ATOM 246 OD2 ASP A 15 4.763 2.483 -7.605 1.00 0.00 O ATOM 0 H ASP A 15 2.647 5.472 -5.089 1.00 0.00 H new ATOM 0 HA ASP A 15 1.546 4.231 -7.286 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.834 3.998 -5.780 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.023 2.503 -5.356 1.00 0.00 H new ATOM 251 N CYS A 16 0.325 3.062 -4.483 1.00 0.00 N ATOM 252 CA CYS A 16 -0.707 2.193 -3.920 1.00 0.00 C ATOM 253 C CYS A 16 -1.989 2.257 -4.738 1.00 0.00 C ATOM 254 O CYS A 16 -2.119 3.068 -5.656 1.00 0.00 O ATOM 255 CB CYS A 16 -0.991 2.558 -2.458 1.00 0.00 C ATOM 256 SG CYS A 16 -1.533 1.157 -1.421 1.00 0.00 S ATOM 0 H CYS A 16 0.784 3.668 -3.803 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.331 1.171 -3.956 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.090 2.989 -2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.759 3.331 -2.432 1.00 0.00 H new ATOM 261 N LEU A 17 -2.928 1.387 -4.401 1.00 0.00 N ATOM 262 CA LEU A 17 -4.205 1.323 -5.104 1.00 0.00 C ATOM 263 C LEU A 17 -5.354 1.730 -4.190 1.00 0.00 C ATOM 264 O LEU A 17 -5.174 1.896 -2.983 1.00 0.00 O ATOM 265 CB LEU A 17 -4.443 -0.089 -5.642 1.00 0.00 C ATOM 266 CG LEU A 17 -4.547 -1.180 -4.574 1.00 0.00 C ATOM 267 CD1 LEU A 17 -6.004 -1.493 -4.270 1.00 0.00 C ATOM 268 CD2 LEU A 17 -3.812 -2.436 -5.019 1.00 0.00 C ATOM 0 H LEU A 17 -2.832 0.712 -3.642 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.165 2.023 -5.939 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.361 -0.088 -6.229 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.630 -0.344 -6.322 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.077 -0.813 -3.662 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.058 -2.271 -3.508 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.501 -0.594 -3.906 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.499 -1.839 -5.178 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.897 -3.200 -4.247 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.251 -2.806 -5.945 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.760 -2.203 -5.184 1.00 0.00 H new ATOM 280 N ALA A 18 -6.538 1.892 -4.775 1.00 0.00 N ATOM 281 CA ALA A 18 -7.719 2.281 -4.015 1.00 0.00 C ATOM 282 C ALA A 18 -7.434 3.526 -3.167 1.00 0.00 C ATOM 283 O ALA A 18 -7.001 4.550 -3.696 1.00 0.00 O ATOM 284 CB ALA A 18 -8.193 1.115 -3.156 1.00 0.00 C ATOM 0 H ALA A 18 -6.703 1.760 -5.773 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.519 2.538 -4.710 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.076 1.414 -2.591 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.442 0.269 -3.796 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.401 0.827 -2.465 1.00 0.00 H new ATOM 290 N GLU A 19 -7.667 3.442 -1.858 1.00 0.00 N ATOM 291 CA GLU A 19 -7.422 4.569 -0.971 1.00 0.00 C ATOM 292 C GLU A 19 -6.454 4.178 0.144 1.00 0.00 C ATOM 293 O GLU A 19 -6.768 4.300 1.328 1.00 0.00 O ATOM 294 CB GLU A 19 -8.742 5.075 -0.379 1.00 0.00 C ATOM 295 CG GLU A 19 -9.205 6.398 -0.969 1.00 0.00 C ATOM 296 CD GLU A 19 -8.301 7.554 -0.586 1.00 0.00 C ATOM 297 OE1 GLU A 19 -7.108 7.523 -0.952 1.00 0.00 O ATOM 298 OE2 GLU A 19 -8.788 8.491 0.082 1.00 0.00 O ATOM 0 H GLU A 19 -8.024 2.607 -1.393 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.968 5.372 -1.552 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.515 4.324 -0.541 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.628 5.187 0.699 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.242 6.314 -2.055 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.220 6.607 -0.631 1.00 0.00 H new ATOM 305 N CYS A 20 -5.270 3.710 -0.243 1.00 0.00 N ATOM 306 CA CYS A 20 -4.258 3.309 0.721 1.00 0.00 C ATOM 307 C CYS A 20 -2.918 3.930 0.360 1.00 0.00 C ATOM 308 O CYS A 20 -2.842 4.786 -0.522 1.00 0.00 O ATOM 309 CB CYS A 20 -4.140 1.783 0.768 1.00 0.00 C ATOM 310 SG CYS A 20 -4.894 1.027 2.245 1.00 0.00 S ATOM 0 H CYS A 20 -4.991 3.600 -1.218 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.556 3.663 1.708 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.610 1.365 -0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.086 1.509 0.730 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.746 -0.264 2.195 1.00 0.00 H new ATOM 315 N VAL A 21 -1.862 3.504 1.038 1.00 0.00 N ATOM 316 CA VAL A 21 -0.537 4.036 0.768 1.00 0.00 C ATOM 317 C VAL A 21 0.495 2.924 0.622 1.00 0.00 C ATOM 318 O VAL A 21 0.297 1.804 1.088 1.00 0.00 O ATOM 319 CB VAL A 21 -0.082 5.016 1.871 1.00 0.00 C ATOM 320 CG1 VAL A 21 -1.085 6.150 2.019 1.00 0.00 C ATOM 321 CG2 VAL A 21 0.113 4.290 3.196 1.00 0.00 C ATOM 0 H VAL A 21 -1.897 2.797 1.773 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.607 4.577 -0.176 1.00 0.00 H new ATOM 0 HB VAL A 21 0.878 5.441 1.577 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.750 6.832 2.800 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.165 6.690 1.076 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.059 5.741 2.287 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.433 5.002 3.957 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.827 3.831 3.501 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.873 3.517 3.079 1.00 0.00 H new ATOM 331 N CYS A 22 1.597 3.262 -0.028 1.00 0.00 N ATOM 332 CA CYS A 22 2.693 2.325 -0.258 1.00 0.00 C ATOM 333 C CYS A 22 3.801 2.552 0.766 1.00 0.00 C ATOM 334 O CYS A 22 4.199 3.689 1.021 1.00 0.00 O ATOM 335 CB CYS A 22 3.247 2.491 -1.680 1.00 0.00 C ATOM 336 SG CYS A 22 2.279 1.633 -2.960 1.00 0.00 S ATOM 0 H CYS A 22 1.760 4.193 -0.412 1.00 0.00 H new ATOM 0 HA CYS A 22 2.313 1.309 -0.148 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.287 3.553 -1.921 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.272 2.120 -1.705 1.00 0.00 H new ATOM 341 N LEU A 23 4.284 1.467 1.360 1.00 0.00 N ATOM 342 CA LEU A 23 5.333 1.553 2.370 1.00 0.00 C ATOM 343 C LEU A 23 6.703 1.232 1.780 1.00 0.00 C ATOM 344 O LEU A 23 6.826 0.388 0.891 1.00 0.00 O ATOM 345 CB LEU A 23 5.025 0.607 3.530 1.00 0.00 C ATOM 346 CG LEU A 23 3.578 0.646 4.027 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.167 -0.705 4.595 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.404 1.742 5.067 1.00 0.00 C ATOM 0 H LEU A 23 3.967 0.518 1.160 1.00 0.00 H new ATOM 0 HA LEU A 23 5.359 2.578 2.739 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.260 -0.412 3.221 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.686 0.849 4.362 1.00 0.00 H new ATOM 0 HG LEU A 23 2.929 0.869 3.180 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.135 -0.655 4.942 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.252 -1.467 3.820 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.819 -0.962 5.430 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.370 1.757 5.410 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.064 1.549 5.913 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.653 2.706 4.624 1.00 0.00 H new ATOM 360 N GLU A 24 7.725 1.918 2.283 1.00 0.00 N ATOM 361 CA GLU A 24 9.095 1.725 1.814 1.00 0.00 C ATOM 362 C GLU A 24 9.527 0.266 1.931 1.00 0.00 C ATOM 363 O GLU A 24 10.076 -0.301 0.988 1.00 0.00 O ATOM 364 CB GLU A 24 10.053 2.616 2.607 1.00 0.00 C ATOM 365 CG GLU A 24 10.056 2.327 4.099 1.00 0.00 C ATOM 366 CD GLU A 24 10.901 3.314 4.882 1.00 0.00 C ATOM 367 OE1 GLU A 24 12.031 3.609 4.440 1.00 0.00 O ATOM 368 OE2 GLU A 24 10.431 3.792 5.936 1.00 0.00 O ATOM 0 H GLU A 24 7.630 2.617 3.020 1.00 0.00 H new ATOM 0 HA GLU A 24 9.128 2.003 0.760 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.063 2.486 2.218 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.782 3.660 2.448 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.032 2.354 4.473 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.431 1.318 4.269 1.00 0.00 H new ATOM 375 N HIS A 25 9.282 -0.338 3.091 1.00 0.00 N ATOM 376 CA HIS A 25 9.658 -1.734 3.312 1.00 0.00 C ATOM 377 C HIS A 25 9.089 -2.622 2.212 1.00 0.00 C ATOM 378 O HIS A 25 9.643 -3.679 1.906 1.00 0.00 O ATOM 379 CB HIS A 25 9.195 -2.238 4.689 1.00 0.00 C ATOM 380 CG HIS A 25 8.007 -1.517 5.253 1.00 0.00 C ATOM 381 ND1 HIS A 25 8.112 -0.342 5.966 1.00 0.00 N ATOM 382 CD2 HIS A 25 6.688 -1.819 5.220 1.00 0.00 C ATOM 383 CE1 HIS A 25 6.909 0.046 6.350 1.00 0.00 C ATOM 384 NE2 HIS A 25 6.027 -0.833 5.909 1.00 0.00 N ATOM 0 H HIS A 25 8.829 0.111 3.887 1.00 0.00 H new ATOM 0 HA HIS A 25 10.746 -1.785 3.286 1.00 0.00 H new ATOM 0 HB2 HIS A 25 8.956 -3.299 4.611 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.024 -2.149 5.391 1.00 0.00 H new ATOM 0 HD1 HIS A 25 8.982 0.151 6.166 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.239 -2.676 4.741 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.685 0.931 6.926 1.00 0.00 H new ATOM 393 N GLY A 26 7.994 -2.177 1.610 1.00 0.00 N ATOM 394 CA GLY A 26 7.382 -2.932 0.538 1.00 0.00 C ATOM 395 C GLY A 26 6.032 -3.511 0.914 1.00 0.00 C ATOM 396 O GLY A 26 5.871 -4.730 0.972 1.00 0.00 O ATOM 0 H GLY A 26 7.519 -1.306 1.846 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.264 -2.286 -0.332 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.050 -3.742 0.245 1.00 0.00 H new ATOM 400 N TYR A 27 5.059 -2.638 1.155 1.00 0.00 N ATOM 401 CA TYR A 27 3.713 -3.073 1.517 1.00 0.00 C ATOM 402 C TYR A 27 2.719 -1.919 1.412 1.00 0.00 C ATOM 403 O TYR A 27 3.057 -0.770 1.692 1.00 0.00 O ATOM 404 CB TYR A 27 3.697 -3.640 2.938 1.00 0.00 C ATOM 405 CG TYR A 27 4.197 -5.064 3.036 1.00 0.00 C ATOM 406 CD1 TYR A 27 3.714 -6.051 2.188 1.00 0.00 C ATOM 407 CD2 TYR A 27 5.156 -5.418 3.977 1.00 0.00 C ATOM 408 CE1 TYR A 27 4.171 -7.353 2.276 1.00 0.00 C ATOM 409 CE2 TYR A 27 5.619 -6.717 4.070 1.00 0.00 C ATOM 410 CZ TYR A 27 5.122 -7.681 3.217 1.00 0.00 C ATOM 411 OH TYR A 27 5.581 -8.975 3.308 1.00 0.00 O ATOM 0 H TYR A 27 5.176 -1.626 1.106 1.00 0.00 H new ATOM 0 HA TYR A 27 3.415 -3.854 0.817 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.309 -3.005 3.579 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.679 -3.595 3.325 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.969 -5.798 1.448 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.546 -4.666 4.647 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.784 -8.110 1.610 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.366 -6.976 4.806 1.00 0.00 H new ATOM 0 HH TYR A 27 6.249 -9.036 4.022 1.00 0.00 H new ATOM 421 N CYS A 28 1.492 -2.235 1.008 1.00 0.00 N ATOM 422 CA CYS A 28 0.448 -1.223 0.868 1.00 0.00 C ATOM 423 C CYS A 28 -0.470 -1.223 2.087 1.00 0.00 C ATOM 424 O CYS A 28 -1.183 -2.194 2.340 1.00 0.00 O ATOM 425 CB CYS A 28 -0.378 -1.475 -0.398 1.00 0.00 C ATOM 426 SG CYS A 28 -0.107 -0.258 -1.728 1.00 0.00 S ATOM 0 H CYS A 28 1.196 -3.182 0.772 1.00 0.00 H new ATOM 0 HA CYS A 28 0.932 -0.249 0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.143 -2.469 -0.778 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.435 -1.476 -0.133 1.00 0.00 H new ATOM 431 N GLY A 29 -0.445 -0.128 2.839 1.00 0.00 N ATOM 432 CA GLY A 29 -1.278 -0.022 4.023 1.00 0.00 C ATOM 433 C GLY A 29 -1.782 1.390 4.255 1.00 0.00 C ATOM 434 O GLY A 29 -1.987 1.762 5.429 1.00 0.00 O ATOM 435 OXT GLY A 29 -1.971 2.123 3.262 1.00 0.00 O ATOM 0 H GLY A 29 0.137 0.688 2.650 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.129 -0.697 3.926 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.709 -0.349 4.894 1.00 0.00 H new