USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 192 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 15 CYS SG : rot 5:sc= -0.472 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= 0.611 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.253 K(o=0.36,f=-4.1) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.0302 K(o=0.36,f=-1.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.122! USER MOD Single : A 25 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.106) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.014 USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -76:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -6.128 -8.223 -12.702 1.00 0.00 N ATOM 129 CA PRO A 12 -6.580 -7.334 -13.776 1.00 0.00 C ATOM 130 C PRO A 12 -5.801 -6.024 -13.812 1.00 0.00 C ATOM 131 O PRO A 12 -5.979 -5.209 -14.717 1.00 0.00 O ATOM 132 CB PRO A 12 -8.048 -7.074 -13.426 1.00 0.00 C ATOM 133 CG PRO A 12 -8.128 -7.278 -11.953 1.00 0.00 C ATOM 134 CD PRO A 12 -7.127 -8.352 -11.628 1.00 0.00 C ATOM 0 HA PRO A 12 -6.434 -7.778 -14.761 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.348 -6.063 -13.703 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.709 -7.759 -13.957 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.899 -6.356 -11.418 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.133 -7.578 -11.655 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.682 -8.202 -10.645 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.586 -9.341 -11.623 1.00 0.00 H new ATOM 142 N TYR A 13 -4.937 -5.828 -12.822 1.00 0.00 N ATOM 143 CA TYR A 13 -4.131 -4.616 -12.740 1.00 0.00 C ATOM 144 C TYR A 13 -2.685 -4.946 -12.384 1.00 0.00 C ATOM 145 O TYR A 13 -2.415 -5.581 -11.365 1.00 0.00 O ATOM 146 CB TYR A 13 -4.718 -3.658 -11.702 1.00 0.00 C ATOM 147 CG TYR A 13 -6.194 -3.389 -11.892 1.00 0.00 C ATOM 148 CD1 TYR A 13 -6.635 -2.451 -12.817 1.00 0.00 C ATOM 149 CD2 TYR A 13 -7.146 -4.074 -11.147 1.00 0.00 C ATOM 150 CE1 TYR A 13 -7.982 -2.202 -12.993 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.495 -3.832 -11.318 1.00 0.00 C ATOM 152 CZ TYR A 13 -8.909 -2.894 -12.242 1.00 0.00 C ATOM 153 OH TYR A 13 -10.251 -2.650 -12.415 1.00 0.00 O ATOM 0 H TYR A 13 -4.777 -6.493 -12.065 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.144 -4.134 -13.718 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.558 -4.072 -10.706 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.177 -2.713 -11.745 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.913 -1.908 -13.408 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.826 -4.808 -10.422 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.308 -1.469 -13.716 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.222 -4.374 -10.732 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.768 -3.222 -11.810 1.00 0.00 H new ATOM 163 N GLU A 14 -1.759 -4.508 -13.232 1.00 0.00 N ATOM 164 CA GLU A 14 -0.340 -4.757 -13.007 1.00 0.00 C ATOM 165 C GLU A 14 0.494 -3.537 -13.388 1.00 0.00 C ATOM 166 O GLU A 14 0.188 -2.839 -14.356 1.00 0.00 O ATOM 167 CB GLU A 14 0.121 -5.974 -13.811 1.00 0.00 C ATOM 168 CG GLU A 14 -0.630 -7.250 -13.468 1.00 0.00 C ATOM 169 CD GLU A 14 0.108 -8.498 -13.911 1.00 0.00 C ATOM 170 OE1 GLU A 14 0.037 -8.834 -15.112 1.00 0.00 O ATOM 171 OE2 GLU A 14 0.756 -9.140 -13.058 1.00 0.00 O ATOM 0 H GLU A 14 -1.966 -3.980 -14.080 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.197 -4.956 -11.945 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.002 -5.765 -14.874 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.186 -6.131 -13.638 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.794 -7.292 -12.391 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.613 -7.227 -13.939 1.00 0.00 H new ATOM 178 N CYS A 15 1.548 -3.285 -12.620 1.00 0.00 N ATOM 179 CA CYS A 15 2.426 -2.149 -12.875 1.00 0.00 C ATOM 180 C CYS A 15 3.590 -2.552 -13.776 1.00 0.00 C ATOM 181 O CYS A 15 4.540 -3.197 -13.329 1.00 0.00 O ATOM 182 CB CYS A 15 2.960 -1.584 -11.557 1.00 0.00 C ATOM 183 SG CYS A 15 4.176 -0.243 -11.761 1.00 0.00 S ATOM 0 H CYS A 15 1.815 -3.852 -11.815 1.00 0.00 H new ATOM 0 HA CYS A 15 1.845 -1.380 -13.384 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.122 -1.213 -10.967 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.418 -2.392 -10.987 1.00 0.00 H new ATOM 0 HG CYS A 15 4.286 0.055 -13.022 1.00 0.00 H new ATOM 188 N ILE A 16 3.509 -2.169 -15.045 1.00 0.00 N ATOM 189 CA ILE A 16 4.555 -2.489 -16.008 1.00 0.00 C ATOM 190 C ILE A 16 5.857 -1.773 -15.664 1.00 0.00 C ATOM 191 O ILE A 16 6.942 -2.333 -15.815 1.00 0.00 O ATOM 192 CB ILE A 16 4.137 -2.109 -17.441 1.00 0.00 C ATOM 193 CG1 ILE A 16 2.844 -2.832 -17.827 1.00 0.00 C ATOM 194 CG2 ILE A 16 5.250 -2.442 -18.424 1.00 0.00 C ATOM 195 CD1 ILE A 16 2.139 -2.215 -19.014 1.00 0.00 C ATOM 0 H ILE A 16 2.729 -1.636 -15.431 1.00 0.00 H new ATOM 0 HA ILE A 16 4.711 -3.567 -15.957 1.00 0.00 H new ATOM 0 HB ILE A 16 3.956 -1.035 -17.478 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.073 -3.874 -18.052 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.168 -2.831 -16.972 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.939 -2.168 -19.432 1.00 0.00 H new ATOM 0 HG22 ILE A 16 6.149 -1.886 -18.158 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.460 -3.511 -18.387 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.231 -2.778 -19.231 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.879 -1.181 -18.786 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.798 -2.240 -19.882 1.00 0.00 H new ATOM 207 N GLU A 17 5.739 -0.533 -15.200 1.00 0.00 N ATOM 208 CA GLU A 17 6.907 0.259 -14.833 1.00 0.00 C ATOM 209 C GLU A 17 7.970 -0.614 -14.172 1.00 0.00 C ATOM 210 O GLU A 17 9.090 -0.733 -14.670 1.00 0.00 O ATOM 211 CB GLU A 17 6.506 1.395 -13.890 1.00 0.00 C ATOM 212 CG GLU A 17 5.422 2.299 -14.453 1.00 0.00 C ATOM 213 CD GLU A 17 5.778 2.857 -15.817 1.00 0.00 C ATOM 214 OE1 GLU A 17 6.621 3.776 -15.881 1.00 0.00 O ATOM 215 OE2 GLU A 17 5.214 2.374 -16.821 1.00 0.00 O ATOM 0 H GLU A 17 4.847 -0.055 -15.069 1.00 0.00 H new ATOM 0 HA GLU A 17 7.326 0.685 -15.745 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.159 0.969 -12.948 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.387 1.996 -13.663 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.489 1.740 -14.526 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.246 3.123 -13.762 1.00 0.00 H new ATOM 222 N CYS A 18 7.612 -1.222 -13.046 1.00 0.00 N ATOM 223 CA CYS A 18 8.533 -2.083 -12.315 1.00 0.00 C ATOM 224 C CYS A 18 8.142 -3.551 -12.465 1.00 0.00 C ATOM 225 O CYS A 18 8.998 -4.418 -12.633 1.00 0.00 O ATOM 226 CB CYS A 18 8.556 -1.700 -10.834 1.00 0.00 C ATOM 227 SG CYS A 18 6.947 -1.872 -9.996 1.00 0.00 S ATOM 0 H CYS A 18 6.689 -1.134 -12.620 1.00 0.00 H new ATOM 0 HA CYS A 18 9.529 -1.945 -12.735 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.289 -2.322 -10.320 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.893 -0.667 -10.742 1.00 0.00 H new ATOM 0 HG CYS A 18 6.019 -1.321 -10.721 1.00 0.00 H new ATOM 232 N GLY A 19 6.841 -3.820 -12.405 1.00 0.00 N ATOM 233 CA GLY A 19 6.359 -5.183 -12.536 1.00 0.00 C ATOM 234 C GLY A 19 5.740 -5.705 -11.255 1.00 0.00 C ATOM 235 O GLY A 19 6.409 -6.356 -10.453 1.00 0.00 O ATOM 0 H GLY A 19 6.113 -3.119 -12.268 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.621 -5.229 -13.337 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.186 -5.831 -12.827 1.00 0.00 H new ATOM 239 N LYS A 20 4.457 -5.417 -11.060 1.00 0.00 N ATOM 240 CA LYS A 20 3.746 -5.862 -9.867 1.00 0.00 C ATOM 241 C LYS A 20 2.267 -6.084 -10.166 1.00 0.00 C ATOM 242 O LYS A 20 1.779 -5.718 -11.235 1.00 0.00 O ATOM 243 CB LYS A 20 3.901 -4.834 -8.743 1.00 0.00 C ATOM 244 CG LYS A 20 3.467 -5.350 -7.382 1.00 0.00 C ATOM 245 CD LYS A 20 4.004 -4.480 -6.259 1.00 0.00 C ATOM 246 CE LYS A 20 5.494 -4.701 -6.045 1.00 0.00 C ATOM 247 NZ LYS A 20 5.757 -5.796 -5.070 1.00 0.00 N ATOM 0 H LYS A 20 3.889 -4.877 -11.713 1.00 0.00 H new ATOM 0 HA LYS A 20 4.180 -6.809 -9.548 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.944 -4.523 -8.688 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.316 -3.948 -8.990 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.378 -5.378 -7.333 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.819 -6.373 -7.251 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.821 -3.431 -6.491 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.466 -4.701 -5.337 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.966 -4.941 -6.998 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.950 -3.778 -5.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.783 -5.916 -4.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.328 -5.555 -4.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.343 -6.682 -5.424 1.00 0.00 H new ATOM 261 N ALA A 21 1.559 -6.685 -9.215 1.00 0.00 N ATOM 262 CA ALA A 21 0.136 -6.952 -9.376 1.00 0.00 C ATOM 263 C ALA A 21 -0.654 -6.470 -8.164 1.00 0.00 C ATOM 264 O ALA A 21 -0.192 -6.575 -7.028 1.00 0.00 O ATOM 265 CB ALA A 21 -0.099 -8.438 -9.605 1.00 0.00 C ATOM 0 H ALA A 21 1.948 -6.996 -8.325 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.216 -6.401 -10.248 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.167 -8.623 -9.724 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.427 -8.755 -10.506 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.274 -9.001 -8.750 1.00 0.00 H new ATOM 271 N PHE A 22 -1.847 -5.941 -8.413 1.00 0.00 N ATOM 272 CA PHE A 22 -2.701 -5.441 -7.342 1.00 0.00 C ATOM 273 C PHE A 22 -4.128 -5.958 -7.497 1.00 0.00 C ATOM 274 O PHE A 22 -4.571 -6.271 -8.603 1.00 0.00 O ATOM 275 CB PHE A 22 -2.699 -3.911 -7.331 1.00 0.00 C ATOM 276 CG PHE A 22 -1.336 -3.315 -7.122 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.392 -3.337 -8.136 1.00 0.00 C ATOM 278 CD2 PHE A 22 -1.000 -2.731 -5.911 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.863 -2.790 -7.945 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.253 -2.182 -5.715 1.00 0.00 C ATOM 281 CZ PHE A 22 1.185 -2.210 -6.733 1.00 0.00 C ATOM 0 H PHE A 22 -2.245 -5.847 -9.348 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.303 -5.805 -6.395 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.104 -3.548 -8.276 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.365 -3.560 -6.543 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.640 -3.787 -9.086 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.726 -2.705 -5.111 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.591 -2.816 -8.742 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.503 -1.731 -4.766 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.164 -1.779 -6.582 1.00 0.00 H new ATOM 291 N LYS A 23 -4.844 -6.045 -6.381 1.00 0.00 N ATOM 292 CA LYS A 23 -6.221 -6.523 -6.391 1.00 0.00 C ATOM 293 C LYS A 23 -7.099 -5.637 -7.268 1.00 0.00 C ATOM 294 O LYS A 23 -7.915 -6.129 -8.047 1.00 0.00 O ATOM 295 CB LYS A 23 -6.779 -6.561 -4.966 1.00 0.00 C ATOM 296 CG LYS A 23 -6.811 -5.202 -4.289 1.00 0.00 C ATOM 297 CD LYS A 23 -6.658 -5.326 -2.782 1.00 0.00 C ATOM 298 CE LYS A 23 -6.326 -3.986 -2.144 1.00 0.00 C ATOM 299 NZ LYS A 23 -6.788 -3.915 -0.730 1.00 0.00 N ATOM 0 H LYS A 23 -4.493 -5.790 -5.458 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.226 -7.531 -6.805 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.789 -6.969 -4.991 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.175 -7.242 -4.366 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.011 -4.577 -4.687 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.751 -4.701 -4.520 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.581 -5.716 -2.352 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.871 -6.044 -2.553 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.249 -3.822 -2.183 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.791 -3.185 -2.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.543 -2.986 -0.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.819 -4.046 -0.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.325 -4.663 -0.176 1.00 0.00 H new ATOM 313 N THR A 24 -6.924 -4.325 -7.139 1.00 0.00 N ATOM 314 CA THR A 24 -7.700 -3.370 -7.920 1.00 0.00 C ATOM 315 C THR A 24 -6.851 -2.167 -8.318 1.00 0.00 C ATOM 316 O THR A 24 -5.653 -2.120 -8.038 1.00 0.00 O ATOM 317 CB THR A 24 -8.934 -2.877 -7.141 1.00 0.00 C ATOM 318 OG1 THR A 24 -9.669 -1.937 -7.931 1.00 0.00 O ATOM 319 CG2 THR A 24 -8.522 -2.231 -5.827 1.00 0.00 C ATOM 0 H THR A 24 -6.251 -3.900 -6.501 1.00 0.00 H new ATOM 0 HA THR A 24 -8.031 -3.892 -8.818 1.00 0.00 H new ATOM 0 HB THR A 24 -9.565 -3.738 -6.922 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.453 -1.630 -7.429 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.410 -1.891 -5.295 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.989 -2.959 -5.215 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.871 -1.380 -6.028 1.00 0.00 H new ATOM 327 N LYS A 25 -7.480 -1.196 -8.971 1.00 0.00 N ATOM 328 CA LYS A 25 -6.783 0.009 -9.406 1.00 0.00 C ATOM 329 C LYS A 25 -6.537 0.950 -8.231 1.00 0.00 C ATOM 330 O LYS A 25 -5.502 1.612 -8.160 1.00 0.00 O ATOM 331 CB LYS A 25 -7.593 0.728 -10.488 1.00 0.00 C ATOM 332 CG LYS A 25 -6.737 1.510 -11.469 1.00 0.00 C ATOM 333 CD LYS A 25 -7.506 2.670 -12.079 1.00 0.00 C ATOM 334 CE LYS A 25 -6.663 3.425 -13.095 1.00 0.00 C ATOM 335 NZ LYS A 25 -6.388 2.605 -14.307 1.00 0.00 N ATOM 0 H LYS A 25 -8.471 -1.220 -9.211 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.819 -0.288 -9.819 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.182 -0.006 -11.038 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.298 1.409 -10.010 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.851 1.888 -10.959 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.390 0.846 -12.261 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.409 2.296 -12.561 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.824 3.352 -11.290 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.178 4.341 -13.385 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.720 3.722 -12.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.976 3.208 -15.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.720 1.845 -14.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.276 2.189 -14.653 1.00 0.00 H new ATOM 349 N SER A 26 -7.495 1.002 -7.311 1.00 0.00 N ATOM 350 CA SER A 26 -7.382 1.864 -6.139 1.00 0.00 C ATOM 351 C SER A 26 -6.088 1.585 -5.382 1.00 0.00 C ATOM 352 O SER A 26 -5.439 2.503 -4.880 1.00 0.00 O ATOM 353 CB SER A 26 -8.583 1.660 -5.213 1.00 0.00 C ATOM 354 OG SER A 26 -8.650 2.681 -4.233 1.00 0.00 O ATOM 0 H SER A 26 -8.357 0.458 -7.354 1.00 0.00 H new ATOM 0 HA SER A 26 -7.366 2.899 -6.480 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.502 1.654 -5.800 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.509 0.688 -4.726 1.00 0.00 H new ATOM 0 HG SER A 26 -9.427 2.529 -3.655 1.00 0.00 H new ATOM 360 N SER A 27 -5.718 0.310 -5.304 1.00 0.00 N ATOM 361 CA SER A 27 -4.503 -0.091 -4.604 1.00 0.00 C ATOM 362 C SER A 27 -3.269 0.180 -5.460 1.00 0.00 C ATOM 363 O SER A 27 -2.254 0.672 -4.966 1.00 0.00 O ATOM 364 CB SER A 27 -4.568 -1.575 -4.238 1.00 0.00 C ATOM 365 OG SER A 27 -3.377 -1.994 -3.594 1.00 0.00 O ATOM 0 H SER A 27 -6.242 -0.462 -5.717 1.00 0.00 H new ATOM 0 HA SER A 27 -4.427 0.499 -3.690 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.421 -1.754 -3.584 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.726 -2.168 -5.139 1.00 0.00 H new ATOM 0 HG SER A 27 -3.444 -2.945 -3.369 1.00 0.00 H new ATOM 371 N LEU A 28 -3.365 -0.145 -6.744 1.00 0.00 N ATOM 372 CA LEU A 28 -2.257 0.063 -7.670 1.00 0.00 C ATOM 373 C LEU A 28 -1.858 1.534 -7.720 1.00 0.00 C ATOM 374 O LEU A 28 -0.678 1.871 -7.618 1.00 0.00 O ATOM 375 CB LEU A 28 -2.639 -0.422 -9.070 1.00 0.00 C ATOM 376 CG LEU A 28 -1.709 0.008 -10.206 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.358 -0.678 -10.079 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.341 -0.298 -11.556 1.00 0.00 C ATOM 0 H LEU A 28 -4.198 -0.553 -7.168 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.404 -0.514 -7.313 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.683 -1.511 -9.056 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.644 -0.065 -9.295 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.554 1.085 -10.136 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.290 -0.360 -10.896 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.099 -0.408 -9.127 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.493 -1.759 -10.123 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.666 0.014 -12.353 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.527 -1.369 -11.636 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.284 0.241 -11.647 1.00 0.00 H new ATOM 390 N ILE A 29 -2.848 2.406 -7.876 1.00 0.00 N ATOM 391 CA ILE A 29 -2.601 3.841 -7.936 1.00 0.00 C ATOM 392 C ILE A 29 -1.645 4.280 -6.831 1.00 0.00 C ATOM 393 O ILE A 29 -0.607 4.886 -7.099 1.00 0.00 O ATOM 394 CB ILE A 29 -3.910 4.644 -7.817 1.00 0.00 C ATOM 395 CG1 ILE A 29 -4.781 4.427 -9.056 1.00 0.00 C ATOM 396 CG2 ILE A 29 -3.608 6.123 -7.626 1.00 0.00 C ATOM 397 CD1 ILE A 29 -6.219 4.856 -8.866 1.00 0.00 C ATOM 0 H ILE A 29 -3.830 2.143 -7.963 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.149 4.043 -8.907 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.459 4.290 -6.944 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.353 4.979 -9.892 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.758 3.371 -9.326 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.543 6.678 -7.544 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.023 6.260 -6.717 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.041 6.492 -8.481 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.778 4.673 -9.784 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.664 4.286 -8.051 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.253 5.919 -8.626 1.00 0.00 H new ATOM 409 N CYS A 30 -2.002 3.969 -5.590 1.00 0.00 N ATOM 410 CA CYS A 30 -1.176 4.331 -4.444 1.00 0.00 C ATOM 411 C CYS A 30 0.289 3.991 -4.700 1.00 0.00 C ATOM 412 O CYS A 30 1.188 4.591 -4.111 1.00 0.00 O ATOM 413 CB CYS A 30 -1.667 3.610 -3.188 1.00 0.00 C ATOM 414 SG CYS A 30 -3.206 4.274 -2.509 1.00 0.00 S ATOM 0 H CYS A 30 -2.857 3.467 -5.352 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.259 5.407 -4.293 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.811 2.555 -3.421 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.892 3.665 -2.424 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.541 3.597 -1.451 1.00 0.00 H new ATOM 420 N HIS A 31 0.521 3.025 -5.583 1.00 0.00 N ATOM 421 CA HIS A 31 1.877 2.604 -5.917 1.00 0.00 C ATOM 422 C HIS A 31 2.390 3.350 -7.144 1.00 0.00 C ATOM 423 O HIS A 31 3.441 3.990 -7.099 1.00 0.00 O ATOM 424 CB HIS A 31 1.919 1.096 -6.167 1.00 0.00 C ATOM 425 CG HIS A 31 3.104 0.655 -6.969 1.00 0.00 C ATOM 426 ND1 HIS A 31 4.405 0.809 -6.538 1.00 0.00 N ATOM 427 CD2 HIS A 31 3.180 0.060 -8.183 1.00 0.00 C ATOM 428 CE1 HIS A 31 5.229 0.329 -7.451 1.00 0.00 C ATOM 429 NE2 HIS A 31 4.512 -0.132 -8.459 1.00 0.00 N ATOM 0 H HIS A 31 -0.212 2.519 -6.080 1.00 0.00 H new ATOM 0 HA HIS A 31 2.524 2.842 -5.072 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.926 0.577 -5.208 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.008 0.796 -6.685 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.349 -0.213 -8.816 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.307 0.316 -7.384 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.886 -0.561 -9.305 1.00 0.00 H new ATOM 437 N ARG A 32 1.643 3.263 -8.240 1.00 0.00 N ATOM 438 CA ARG A 32 2.023 3.928 -9.480 1.00 0.00 C ATOM 439 C ARG A 32 2.454 5.368 -9.215 1.00 0.00 C ATOM 440 O ARG A 32 3.475 5.825 -9.728 1.00 0.00 O ATOM 441 CB ARG A 32 0.860 3.907 -10.473 1.00 0.00 C ATOM 442 CG ARG A 32 0.647 2.554 -11.133 1.00 0.00 C ATOM 443 CD ARG A 32 -0.430 2.621 -12.205 1.00 0.00 C ATOM 444 NE ARG A 32 -0.098 3.580 -13.255 1.00 0.00 N ATOM 445 CZ ARG A 32 -0.361 4.879 -13.173 1.00 0.00 C ATOM 446 NH1 ARG A 32 -0.957 5.372 -12.095 1.00 0.00 N ATOM 447 NH2 ARG A 32 -0.028 5.689 -14.170 1.00 0.00 N ATOM 0 H ARG A 32 0.770 2.738 -8.294 1.00 0.00 H new ATOM 0 HA ARG A 32 2.867 3.387 -9.908 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.054 4.197 -9.955 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.040 4.655 -11.246 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.583 2.213 -11.576 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.365 1.820 -10.378 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.565 1.633 -12.646 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.380 2.898 -11.748 1.00 0.00 H new ATOM 0 HE ARG A 32 0.361 3.233 -14.097 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.214 4.753 -11.326 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.158 6.370 -12.035 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.430 5.314 -15.000 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.231 6.687 -14.106 1.00 0.00 H new ATOM 461 N ARG A 33 1.667 6.076 -8.412 1.00 0.00 N ATOM 462 CA ARG A 33 1.966 7.464 -8.080 1.00 0.00 C ATOM 463 C ARG A 33 3.371 7.594 -7.499 1.00 0.00 C ATOM 464 O ARG A 33 4.105 8.527 -7.826 1.00 0.00 O ATOM 465 CB ARG A 33 0.939 8.005 -7.084 1.00 0.00 C ATOM 466 CG ARG A 33 1.304 7.747 -5.631 1.00 0.00 C ATOM 467 CD ARG A 33 0.321 8.414 -4.682 1.00 0.00 C ATOM 468 NE ARG A 33 -0.976 7.742 -4.676 1.00 0.00 N ATOM 469 CZ ARG A 33 -1.939 8.011 -3.801 1.00 0.00 C ATOM 470 NH1 ARG A 33 -1.752 8.934 -2.868 1.00 0.00 N ATOM 471 NH2 ARG A 33 -3.091 7.357 -3.860 1.00 0.00 N ATOM 0 H ARG A 33 0.818 5.712 -7.979 1.00 0.00 H new ATOM 0 HA ARG A 33 1.916 8.050 -8.998 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.828 9.079 -7.237 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.030 7.552 -7.292 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.320 6.673 -5.444 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.310 8.120 -5.436 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.734 8.414 -3.673 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.188 9.456 -4.972 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.152 7.027 -5.382 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.867 9.439 -2.821 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.493 9.139 -2.197 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.238 6.647 -4.577 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.830 7.564 -3.188 1.00 0.00 H new ATOM 485 N SER A 34 3.738 6.653 -6.636 1.00 0.00 N ATOM 486 CA SER A 34 5.053 6.664 -6.006 1.00 0.00 C ATOM 487 C SER A 34 6.154 6.827 -7.049 1.00 0.00 C ATOM 488 O SER A 34 7.092 7.604 -6.863 1.00 0.00 O ATOM 489 CB SER A 34 5.273 5.375 -5.212 1.00 0.00 C ATOM 490 OG SER A 34 5.803 4.352 -6.038 1.00 0.00 O ATOM 0 H SER A 34 3.143 5.873 -6.357 1.00 0.00 H new ATOM 0 HA SER A 34 5.094 7.513 -5.324 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.954 5.567 -4.383 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.329 5.045 -4.779 1.00 0.00 H new ATOM 0 HG SER A 34 5.091 3.986 -6.603 1.00 0.00 H new ATOM 496 N HIS A 35 6.033 6.089 -8.148 1.00 0.00 N ATOM 497 CA HIS A 35 7.017 6.150 -9.223 1.00 0.00 C ATOM 498 C HIS A 35 7.254 7.593 -9.660 1.00 0.00 C ATOM 499 O HIS A 35 8.393 8.007 -9.882 1.00 0.00 O ATOM 500 CB HIS A 35 6.554 5.313 -10.415 1.00 0.00 C ATOM 501 CG HIS A 35 6.834 3.850 -10.265 1.00 0.00 C ATOM 502 ND1 HIS A 35 8.101 3.312 -10.355 1.00 0.00 N ATOM 503 CD2 HIS A 35 6.002 2.809 -10.026 1.00 0.00 C ATOM 504 CE1 HIS A 35 8.035 2.004 -10.181 1.00 0.00 C ATOM 505 NE2 HIS A 35 6.772 1.674 -9.979 1.00 0.00 N ATOM 0 H HIS A 35 5.263 5.442 -8.318 1.00 0.00 H new ATOM 0 HA HIS A 35 7.956 5.744 -8.847 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.483 5.457 -10.555 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.045 5.678 -11.317 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.931 2.862 -9.896 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.871 1.321 -10.201 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.425 0.729 -9.815 1.00 0.00 H new