USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=5 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+ -153:sc= 0 (180deg=-0.0189) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= -0.185 USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -8.76! C(o=-8.8!,f=-11!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 6 -4.159 -6.765 0.491 1.00 0.00 N ATOM 92 CA ILE A 6 -3.272 -7.324 -0.522 1.00 0.00 C ATOM 93 C ILE A 6 -1.863 -6.756 -0.389 1.00 0.00 C ATOM 94 O ILE A 6 -1.679 -5.543 -0.286 1.00 0.00 O ATOM 95 CB ILE A 6 -3.796 -7.042 -1.942 1.00 0.00 C ATOM 96 CG1 ILE A 6 -5.275 -7.418 -2.047 1.00 0.00 C ATOM 97 CG2 ILE A 6 -2.975 -7.806 -2.971 1.00 0.00 C ATOM 98 CD1 ILE A 6 -5.923 -6.969 -3.338 1.00 0.00 C ATOM 0 HA ILE A 6 -3.244 -8.402 -0.361 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.696 -5.976 -2.145 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.374 -8.500 -1.958 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.814 -6.978 -1.208 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.358 -7.596 -3.970 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.932 -7.494 -2.909 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.046 -8.875 -2.772 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.971 -7.270 -3.343 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.856 -5.884 -3.420 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.409 -7.429 -4.182 1.00 0.00 H new ATOM 110 N LEU A 7 -0.872 -7.640 -0.394 1.00 0.00 N ATOM 111 CA LEU A 7 0.521 -7.226 -0.275 1.00 0.00 C ATOM 112 C LEU A 7 0.978 -6.497 -1.534 1.00 0.00 C ATOM 113 O LEU A 7 0.670 -6.914 -2.650 1.00 0.00 O ATOM 114 CB LEU A 7 1.419 -8.439 -0.020 1.00 0.00 C ATOM 115 CG LEU A 7 1.216 -9.130 1.332 1.00 0.00 C ATOM 116 CD1 LEU A 7 1.197 -8.112 2.463 1.00 0.00 C ATOM 117 CD2 LEU A 7 -0.068 -9.946 1.324 1.00 0.00 C ATOM 0 H LEU A 7 -1.007 -8.647 -0.479 1.00 0.00 H new ATOM 0 HA LEU A 7 0.600 -6.543 0.571 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.250 -9.169 -0.812 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.459 -8.123 -0.095 1.00 0.00 H new ATOM 0 HG LEU A 7 2.054 -9.806 1.500 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.052 -8.626 3.413 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.144 -7.573 2.483 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.381 -7.407 2.304 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.197 -10.430 2.292 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.916 -9.289 1.131 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.012 -10.705 0.543 1.00 0.00 H new ATOM 129 N LEU A 8 1.715 -5.407 -1.348 1.00 0.00 N ATOM 130 CA LEU A 8 2.214 -4.622 -2.473 1.00 0.00 C ATOM 131 C LEU A 8 3.341 -3.699 -2.027 1.00 0.00 C ATOM 132 O LEU A 8 3.142 -2.833 -1.176 1.00 0.00 O ATOM 133 CB LEU A 8 1.082 -3.803 -3.096 1.00 0.00 C ATOM 134 CG LEU A 8 1.177 -3.616 -4.611 1.00 0.00 C ATOM 135 CD1 LEU A 8 -0.211 -3.540 -5.228 1.00 0.00 C ATOM 136 CD2 LEU A 8 1.979 -2.367 -4.944 1.00 0.00 C ATOM 0 H LEU A 8 1.980 -5.047 -0.431 1.00 0.00 H new ATOM 0 HA LEU A 8 2.604 -5.311 -3.222 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.133 -4.287 -2.864 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.063 -2.821 -2.624 1.00 0.00 H new ATOM 0 HG LEU A 8 1.693 -4.479 -5.033 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.123 -3.407 -6.306 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.753 -4.462 -5.019 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.753 -2.696 -4.801 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.037 -2.249 -6.026 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.491 -1.495 -4.510 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.985 -2.461 -4.535 1.00 0.00 H new ATOM 148 N GLU A 9 4.522 -3.896 -2.606 1.00 0.00 N ATOM 149 CA GLU A 9 5.686 -3.085 -2.266 1.00 0.00 C ATOM 150 C GLU A 9 5.915 -1.990 -3.301 1.00 0.00 C ATOM 151 O GLU A 9 5.899 -2.245 -4.505 1.00 0.00 O ATOM 152 CB GLU A 9 6.932 -3.969 -2.161 1.00 0.00 C ATOM 153 CG GLU A 9 7.191 -4.805 -3.403 1.00 0.00 C ATOM 154 CD GLU A 9 8.644 -4.774 -3.836 1.00 0.00 C ATOM 155 OE1 GLU A 9 9.261 -3.690 -3.765 1.00 0.00 O ATOM 156 OE2 GLU A 9 9.164 -5.833 -4.245 1.00 0.00 O ATOM 0 H GLU A 9 4.698 -4.610 -3.313 1.00 0.00 H new ATOM 0 HA GLU A 9 5.496 -2.611 -1.303 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.800 -3.338 -1.971 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.826 -4.632 -1.303 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.895 -5.836 -3.210 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.565 -4.441 -4.218 1.00 0.00 H new ATOM 163 N CYS A 10 6.121 -0.766 -2.823 1.00 0.00 N ATOM 164 CA CYS A 10 6.345 0.371 -3.707 1.00 0.00 C ATOM 165 C CYS A 10 7.135 1.466 -2.995 1.00 0.00 C ATOM 166 O CYS A 10 7.184 1.510 -1.765 1.00 0.00 O ATOM 167 CB CYS A 10 5.009 0.934 -4.210 1.00 0.00 C ATOM 168 SG CYS A 10 3.535 0.084 -3.551 1.00 0.00 S ATOM 0 H CYS A 10 6.137 -0.537 -1.829 1.00 0.00 H new ATOM 0 HA CYS A 10 6.926 0.022 -4.561 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.952 1.990 -3.947 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.991 0.875 -5.298 1.00 0.00 H new ATOM 173 N LYS A 11 7.747 2.350 -3.776 1.00 0.00 N ATOM 174 CA LYS A 11 8.530 3.447 -3.220 1.00 0.00 C ATOM 175 C LYS A 11 7.634 4.640 -2.900 1.00 0.00 C ATOM 176 O LYS A 11 7.643 5.153 -1.781 1.00 0.00 O ATOM 177 CB LYS A 11 9.629 3.864 -4.199 1.00 0.00 C ATOM 178 CG LYS A 11 10.937 3.115 -3.998 1.00 0.00 C ATOM 179 CD LYS A 11 10.859 1.698 -4.545 1.00 0.00 C ATOM 180 CE LYS A 11 11.567 1.577 -5.885 1.00 0.00 C ATOM 181 NZ LYS A 11 13.048 1.602 -5.735 1.00 0.00 N ATOM 0 H LYS A 11 7.716 2.328 -4.795 1.00 0.00 H new ATOM 0 HA LYS A 11 8.993 3.103 -2.295 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.278 3.700 -5.218 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.812 4.933 -4.093 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.745 3.653 -4.493 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.179 3.083 -2.936 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.308 1.007 -3.832 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.814 1.407 -4.657 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.267 0.649 -6.371 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.254 2.394 -6.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.479 1.970 -6.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.306 2.215 -4.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.395 0.638 -5.558 1.00 0.00 H new ATOM 195 N LYS A 12 6.856 5.071 -3.888 1.00 0.00 N ATOM 196 CA LYS A 12 5.946 6.198 -3.711 1.00 0.00 C ATOM 197 C LYS A 12 4.589 5.717 -3.210 1.00 0.00 C ATOM 198 O LYS A 12 4.022 4.764 -3.747 1.00 0.00 O ATOM 199 CB LYS A 12 5.778 6.958 -5.029 1.00 0.00 C ATOM 200 CG LYS A 12 5.047 8.283 -4.880 1.00 0.00 C ATOM 201 CD LYS A 12 5.789 9.414 -5.574 1.00 0.00 C ATOM 202 CE LYS A 12 4.849 10.542 -5.968 1.00 0.00 C ATOM 203 NZ LYS A 12 5.448 11.881 -5.708 1.00 0.00 N ATOM 0 H LYS A 12 6.837 4.657 -4.820 1.00 0.00 H new ATOM 0 HA LYS A 12 6.374 6.870 -2.968 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.762 7.142 -5.460 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.234 6.330 -5.734 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.044 8.195 -5.298 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.932 8.518 -3.822 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.565 9.800 -4.913 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.290 9.030 -6.463 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.601 10.455 -7.026 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.916 10.448 -5.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.776 12.623 -5.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.662 11.975 -4.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.325 11.982 -6.258 1.00 0.00 H new ATOM 217 N ASP A 13 4.075 6.372 -2.174 1.00 0.00 N ATOM 218 CA ASP A 13 2.787 5.996 -1.601 1.00 0.00 C ATOM 219 C ASP A 13 1.683 6.047 -2.647 1.00 0.00 C ATOM 220 O ASP A 13 0.762 5.231 -2.627 1.00 0.00 O ATOM 221 CB ASP A 13 2.435 6.899 -0.419 1.00 0.00 C ATOM 222 CG ASP A 13 3.553 6.981 0.602 1.00 0.00 C ATOM 223 OD1 ASP A 13 4.711 7.212 0.195 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.272 6.816 1.807 1.00 0.00 O ATOM 0 H ASP A 13 4.528 7.162 -1.716 1.00 0.00 H new ATOM 0 HA ASP A 13 2.872 4.970 -1.244 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.208 7.900 -0.786 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.533 6.524 0.064 1.00 0.00 H new ATOM 229 N SER A 14 1.789 7.000 -3.562 1.00 0.00 N ATOM 230 CA SER A 14 0.807 7.155 -4.627 1.00 0.00 C ATOM 231 C SER A 14 0.652 5.856 -5.413 1.00 0.00 C ATOM 232 O SER A 14 -0.433 5.533 -5.894 1.00 0.00 O ATOM 233 CB SER A 14 1.215 8.294 -5.567 1.00 0.00 C ATOM 234 OG SER A 14 2.041 7.825 -6.619 1.00 0.00 O ATOM 0 H SER A 14 2.548 7.680 -3.588 1.00 0.00 H new ATOM 0 HA SER A 14 -0.153 7.400 -4.172 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.323 8.761 -5.984 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.743 9.062 -5.002 1.00 0.00 H new ATOM 0 HG SER A 14 2.284 8.574 -7.203 1.00 0.00 H new ATOM 239 N ASP A 15 1.753 5.118 -5.546 1.00 0.00 N ATOM 240 CA ASP A 15 1.753 3.859 -6.280 1.00 0.00 C ATOM 241 C ASP A 15 0.634 2.933 -5.809 1.00 0.00 C ATOM 242 O ASP A 15 0.070 2.178 -6.600 1.00 0.00 O ATOM 243 CB ASP A 15 3.106 3.159 -6.134 1.00 0.00 C ATOM 244 CG ASP A 15 3.595 2.568 -7.441 1.00 0.00 C ATOM 245 OD1 ASP A 15 2.791 1.907 -8.132 1.00 0.00 O ATOM 246 OD2 ASP A 15 4.782 2.767 -7.776 1.00 0.00 O ATOM 0 H ASP A 15 2.659 5.374 -5.152 1.00 0.00 H new ATOM 0 HA ASP A 15 1.578 4.090 -7.331 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.842 3.872 -5.763 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.024 2.368 -5.389 1.00 0.00 H new ATOM 251 N CYS A 16 0.326 2.981 -4.514 1.00 0.00 N ATOM 252 CA CYS A 16 -0.715 2.128 -3.947 1.00 0.00 C ATOM 253 C CYS A 16 -1.993 2.198 -4.773 1.00 0.00 C ATOM 254 O CYS A 16 -2.102 2.990 -5.709 1.00 0.00 O ATOM 255 CB CYS A 16 -1.004 2.510 -2.490 1.00 0.00 C ATOM 256 SG CYS A 16 -1.523 1.114 -1.434 1.00 0.00 S ATOM 0 H CYS A 16 0.780 3.598 -3.841 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.348 1.102 -3.970 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.109 2.961 -2.061 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.784 3.271 -2.474 1.00 0.00 H new ATOM 261 N LEU A 17 -2.951 1.356 -4.420 1.00 0.00 N ATOM 262 CA LEU A 17 -4.225 1.304 -5.128 1.00 0.00 C ATOM 263 C LEU A 17 -5.382 1.641 -4.197 1.00 0.00 C ATOM 264 O LEU A 17 -5.205 1.751 -2.984 1.00 0.00 O ATOM 265 CB LEU A 17 -4.437 -0.082 -5.740 1.00 0.00 C ATOM 266 CG LEU A 17 -4.562 -1.224 -4.726 1.00 0.00 C ATOM 267 CD1 LEU A 17 -5.867 -1.981 -4.928 1.00 0.00 C ATOM 268 CD2 LEU A 17 -3.375 -2.169 -4.835 1.00 0.00 C ATOM 0 H LEU A 17 -2.872 0.697 -3.646 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.197 2.047 -5.925 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.339 -0.059 -6.352 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.604 -0.299 -6.409 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.567 -0.793 -3.725 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.936 -2.788 -4.198 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.707 -1.299 -4.796 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.893 -2.399 -5.934 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.482 -2.973 -4.107 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.337 -2.591 -5.839 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.454 -1.621 -4.637 1.00 0.00 H new ATOM 280 N ALA A 18 -6.570 1.805 -4.774 1.00 0.00 N ATOM 281 CA ALA A 18 -7.756 2.131 -3.994 1.00 0.00 C ATOM 282 C ALA A 18 -7.506 3.364 -3.121 1.00 0.00 C ATOM 283 O ALA A 18 -7.118 4.416 -3.628 1.00 0.00 O ATOM 284 CB ALA A 18 -8.177 0.927 -3.161 1.00 0.00 C ATOM 0 H ALA A 18 -6.734 1.717 -5.777 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.574 2.375 -4.672 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.065 1.179 -2.580 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.400 0.088 -3.821 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.368 0.651 -2.485 1.00 0.00 H new ATOM 290 N GLU A 19 -7.720 3.239 -1.812 1.00 0.00 N ATOM 291 CA GLU A 19 -7.504 4.353 -0.899 1.00 0.00 C ATOM 292 C GLU A 19 -6.494 3.980 0.182 1.00 0.00 C ATOM 293 O GLU A 19 -6.784 4.075 1.375 1.00 0.00 O ATOM 294 CB GLU A 19 -8.829 4.780 -0.259 1.00 0.00 C ATOM 295 CG GLU A 19 -8.974 6.284 -0.104 1.00 0.00 C ATOM 296 CD GLU A 19 -8.407 6.793 1.207 1.00 0.00 C ATOM 297 OE1 GLU A 19 -7.188 6.637 1.427 1.00 0.00 O ATOM 298 OE2 GLU A 19 -9.183 7.347 2.015 1.00 0.00 O ATOM 0 H GLU A 19 -8.041 2.381 -1.365 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.102 5.189 -1.471 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.653 4.405 -0.866 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.916 4.312 0.722 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.468 6.781 -0.932 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.029 6.552 -0.168 1.00 0.00 H new ATOM 305 N CYS A 20 -5.303 3.560 -0.239 1.00 0.00 N ATOM 306 CA CYS A 20 -4.257 3.182 0.697 1.00 0.00 C ATOM 307 C CYS A 20 -2.930 3.789 0.274 1.00 0.00 C ATOM 308 O CYS A 20 -2.862 4.518 -0.716 1.00 0.00 O ATOM 309 CB CYS A 20 -4.142 1.659 0.784 1.00 0.00 C ATOM 310 SG CYS A 20 -4.809 0.953 2.326 1.00 0.00 S ATOM 0 H CYS A 20 -5.042 3.474 -1.221 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.518 3.565 1.684 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.666 1.216 -0.063 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.093 1.378 0.692 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.670 -0.339 2.307 1.00 0.00 H new ATOM 315 N VAL A 21 -1.877 3.492 1.020 1.00 0.00 N ATOM 316 CA VAL A 21 -0.562 4.022 0.704 1.00 0.00 C ATOM 317 C VAL A 21 0.475 2.912 0.579 1.00 0.00 C ATOM 318 O VAL A 21 0.274 1.793 1.051 1.00 0.00 O ATOM 319 CB VAL A 21 -0.093 5.044 1.760 1.00 0.00 C ATOM 320 CG1 VAL A 21 -1.103 6.173 1.894 1.00 0.00 C ATOM 321 CG2 VAL A 21 0.138 4.367 3.105 1.00 0.00 C ATOM 0 H VAL A 21 -1.908 2.891 1.843 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.655 4.527 -0.258 1.00 0.00 H new ATOM 0 HB VAL A 21 0.855 5.467 1.427 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.756 6.885 2.643 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.212 6.680 0.935 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.066 5.765 2.200 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.468 5.108 3.833 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.791 3.911 3.447 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.902 3.597 2.998 1.00 0.00 H new ATOM 331 N CYS A 22 1.584 3.250 -0.058 1.00 0.00 N ATOM 332 CA CYS A 22 2.686 2.314 -0.264 1.00 0.00 C ATOM 333 C CYS A 22 3.778 2.553 0.774 1.00 0.00 C ATOM 334 O CYS A 22 4.157 3.694 1.037 1.00 0.00 O ATOM 335 CB CYS A 22 3.259 2.471 -1.680 1.00 0.00 C ATOM 336 SG CYS A 22 2.317 1.596 -2.967 1.00 0.00 S ATOM 0 H CYS A 22 1.749 4.178 -0.448 1.00 0.00 H new ATOM 0 HA CYS A 22 2.308 1.298 -0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.295 3.531 -1.930 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.286 2.107 -1.687 1.00 0.00 H new ATOM 341 N LEU A 23 4.268 1.473 1.374 1.00 0.00 N ATOM 342 CA LEU A 23 5.301 1.574 2.399 1.00 0.00 C ATOM 343 C LEU A 23 6.683 1.272 1.829 1.00 0.00 C ATOM 344 O LEU A 23 6.836 0.431 0.942 1.00 0.00 O ATOM 345 CB LEU A 23 4.986 0.626 3.556 1.00 0.00 C ATOM 346 CG LEU A 23 3.540 0.678 4.052 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.117 -0.669 4.619 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.374 1.771 5.096 1.00 0.00 C ATOM 0 H LEU A 23 3.967 0.520 1.169 1.00 0.00 H new ATOM 0 HA LEU A 23 5.310 2.600 2.768 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.212 -0.394 3.244 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.650 0.859 4.389 1.00 0.00 H new ATOM 0 HG LEU A 23 2.896 0.909 3.204 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.085 -0.610 4.966 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.196 -1.431 3.844 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.766 -0.932 5.454 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.339 1.794 5.438 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.031 1.569 5.942 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.633 2.735 4.658 1.00 0.00 H new ATOM 360 N GLU A 24 7.684 1.981 2.345 1.00 0.00 N ATOM 361 CA GLU A 24 9.064 1.820 1.899 1.00 0.00 C ATOM 362 C GLU A 24 9.536 0.373 2.011 1.00 0.00 C ATOM 363 O GLU A 24 10.147 -0.158 1.083 1.00 0.00 O ATOM 364 CB GLU A 24 9.987 2.728 2.712 1.00 0.00 C ATOM 365 CG GLU A 24 9.935 2.462 4.208 1.00 0.00 C ATOM 366 CD GLU A 24 10.285 3.686 5.031 1.00 0.00 C ATOM 367 OE1 GLU A 24 9.799 4.786 4.694 1.00 0.00 O ATOM 368 OE2 GLU A 24 11.044 3.545 6.013 1.00 0.00 O ATOM 0 H GLU A 24 7.562 2.679 3.079 1.00 0.00 H new ATOM 0 HA GLU A 24 9.102 2.102 0.847 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.011 2.598 2.363 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.717 3.768 2.526 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.936 2.121 4.478 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.625 1.654 4.454 1.00 0.00 H new ATOM 375 N HIS A 25 9.263 -0.263 3.148 1.00 0.00 N ATOM 376 CA HIS A 25 9.680 -1.646 3.356 1.00 0.00 C ATOM 377 C HIS A 25 9.140 -2.547 2.254 1.00 0.00 C ATOM 378 O HIS A 25 9.705 -3.604 1.969 1.00 0.00 O ATOM 379 CB HIS A 25 9.236 -2.154 4.731 1.00 0.00 C ATOM 380 CG HIS A 25 7.784 -1.945 5.025 1.00 0.00 C ATOM 381 ND1 HIS A 25 7.320 -0.929 5.834 1.00 0.00 N ATOM 382 CD2 HIS A 25 6.691 -2.642 4.636 1.00 0.00 C ATOM 383 CE1 HIS A 25 6.005 -1.012 5.929 1.00 0.00 C ATOM 384 NE2 HIS A 25 5.597 -2.043 5.212 1.00 0.00 N ATOM 0 H HIS A 25 8.760 0.153 3.932 1.00 0.00 H new ATOM 0 HA HIS A 25 10.769 -1.674 3.319 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.459 -3.219 4.802 1.00 0.00 H new ATOM 0 HB3 HIS A 25 9.826 -1.653 5.498 1.00 0.00 H new ATOM 0 HD1 HIS A 25 7.901 -0.224 6.288 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.681 -3.509 3.992 1.00 0.00 H new ATOM 0 HE1 HIS A 25 5.370 -0.348 6.497 1.00 0.00 H new ATOM 393 N GLY A 26 8.055 -2.115 1.621 1.00 0.00 N ATOM 394 CA GLY A 26 7.474 -2.885 0.540 1.00 0.00 C ATOM 395 C GLY A 26 6.129 -3.492 0.889 1.00 0.00 C ATOM 396 O GLY A 26 5.993 -4.713 0.945 1.00 0.00 O ATOM 0 H GLY A 26 7.568 -1.245 1.838 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.359 -2.243 -0.333 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.163 -3.682 0.260 1.00 0.00 H new ATOM 400 N TYR A 27 5.132 -2.638 1.107 1.00 0.00 N ATOM 401 CA TYR A 27 3.784 -3.097 1.437 1.00 0.00 C ATOM 402 C TYR A 27 2.781 -1.950 1.360 1.00 0.00 C ATOM 403 O TYR A 27 3.111 -0.803 1.657 1.00 0.00 O ATOM 404 CB TYR A 27 3.751 -3.718 2.835 1.00 0.00 C ATOM 405 CG TYR A 27 4.235 -5.150 2.885 1.00 0.00 C ATOM 406 CD1 TYR A 27 3.836 -6.072 1.925 1.00 0.00 C ATOM 407 CD2 TYR A 27 5.088 -5.579 3.893 1.00 0.00 C ATOM 408 CE1 TYR A 27 4.277 -7.382 1.968 1.00 0.00 C ATOM 409 CE2 TYR A 27 5.533 -6.887 3.943 1.00 0.00 C ATOM 410 CZ TYR A 27 5.125 -7.784 2.978 1.00 0.00 C ATOM 411 OH TYR A 27 5.565 -9.087 3.025 1.00 0.00 O ATOM 0 H TYR A 27 5.232 -1.624 1.061 1.00 0.00 H new ATOM 0 HA TYR A 27 3.505 -3.855 0.705 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.365 -3.115 3.504 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.730 -3.677 3.215 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.171 -5.761 1.133 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.409 -4.879 4.651 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.959 -8.087 1.214 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.197 -7.205 4.734 1.00 0.00 H new ATOM 0 HH TYR A 27 6.156 -9.205 3.798 1.00 0.00 H new ATOM 421 N CYS A 28 1.551 -2.270 0.964 1.00 0.00 N ATOM 422 CA CYS A 28 0.496 -1.266 0.852 1.00 0.00 C ATOM 423 C CYS A 28 -0.407 -1.297 2.081 1.00 0.00 C ATOM 424 O CYS A 28 -1.071 -2.298 2.351 1.00 0.00 O ATOM 425 CB CYS A 28 -0.343 -1.507 -0.408 1.00 0.00 C ATOM 426 SG CYS A 28 -0.075 -0.283 -1.732 1.00 0.00 S ATOM 0 H CYS A 28 1.261 -3.216 0.716 1.00 0.00 H new ATOM 0 HA CYS A 28 0.969 -0.286 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.117 -2.500 -0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.398 -1.504 -0.134 1.00 0.00 H new ATOM 431 N GLY A 29 -0.424 -0.194 2.823 1.00 0.00 N ATOM 432 CA GLY A 29 -1.248 -0.117 4.015 1.00 0.00 C ATOM 433 C GLY A 29 -1.126 1.221 4.717 1.00 0.00 C ATOM 434 O GLY A 29 -0.206 1.375 5.547 1.00 0.00 O ATOM 435 OXT GLY A 29 -1.951 2.116 4.437 1.00 0.00 O ATOM 0 H GLY A 29 0.117 0.646 2.620 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.290 -0.289 3.745 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.962 -0.913 4.703 1.00 0.00 H new