USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 166 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 147:sc= -0.65 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= 0.0311 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.725 K(o=-1.3,f=-4.3) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -26:sc= 0.152 USER MOD Single : A 20 LYS NZ :NH3+ -132:sc= 0.0488 (180deg=-0.738) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc=-0.00065 USER MOD Single : A 27 THR OG1 : rot -170:sc= -0.65 USER MOD Single : A 30 MET CE :methyl 141:sc= -0.219 (180deg=-1.51) USER MOD Single : A 32 GLN : amide:sc= -0.926 K(o=-0.93,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -5.136 -6.231 -1.473 1.00 0.00 N ATOM 144 CA TYR A 13 -3.946 -5.776 -2.182 1.00 0.00 C ATOM 145 C TYR A 13 -2.811 -5.481 -1.206 1.00 0.00 C ATOM 146 O TYR A 13 -2.986 -4.741 -0.240 1.00 0.00 O ATOM 147 CB TYR A 13 -4.263 -4.527 -3.006 1.00 0.00 C ATOM 148 CG TYR A 13 -5.358 -4.737 -4.027 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.668 -4.975 -3.631 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.082 -4.696 -5.388 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.671 -5.168 -4.561 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.079 -4.887 -6.325 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.372 -5.123 -5.907 1.00 0.00 C ATOM 154 OH TYR A 13 -8.369 -5.313 -6.836 1.00 0.00 O ATOM 0 HA TYR A 13 -3.627 -6.573 -2.853 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.556 -3.722 -2.332 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.358 -4.201 -3.518 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.906 -5.010 -2.578 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.071 -4.512 -5.719 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.684 -5.353 -4.236 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.847 -4.852 -7.379 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.992 -5.249 -7.738 1.00 0.00 H new ATOM 164 N GLU A 14 -1.646 -6.067 -1.469 1.00 0.00 N ATOM 165 CA GLU A 14 -0.482 -5.867 -0.615 1.00 0.00 C ATOM 166 C GLU A 14 0.475 -4.848 -1.228 1.00 0.00 C ATOM 167 O GLU A 14 0.439 -4.592 -2.431 1.00 0.00 O ATOM 168 CB GLU A 14 0.246 -7.194 -0.388 1.00 0.00 C ATOM 169 CG GLU A 14 0.997 -7.259 0.931 1.00 0.00 C ATOM 170 CD GLU A 14 1.297 -8.682 1.362 1.00 0.00 C ATOM 171 OE1 GLU A 14 0.336 -9.449 1.583 1.00 0.00 O ATOM 172 OE2 GLU A 14 2.491 -9.028 1.479 1.00 0.00 O ATOM 0 H GLU A 14 -1.484 -6.683 -2.266 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.829 -5.482 0.344 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.479 -8.007 -0.424 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.949 -7.357 -1.205 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.932 -6.706 0.840 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.409 -6.765 1.705 1.00 0.00 H new ATOM 179 N CYS A 15 1.330 -4.270 -0.391 1.00 0.00 N ATOM 180 CA CYS A 15 2.296 -3.278 -0.848 1.00 0.00 C ATOM 181 C CYS A 15 3.616 -3.941 -1.229 1.00 0.00 C ATOM 182 O CYS A 15 4.319 -4.485 -0.377 1.00 0.00 O ATOM 183 CB CYS A 15 2.534 -2.229 0.240 1.00 0.00 C ATOM 184 SG CYS A 15 3.709 -0.920 -0.235 1.00 0.00 S ATOM 0 H CYS A 15 1.374 -4.472 0.608 1.00 0.00 H new ATOM 0 HA CYS A 15 1.887 -2.788 -1.732 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.581 -1.770 0.502 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.904 -2.727 1.136 1.00 0.00 H new ATOM 0 HG CYS A 15 3.365 0.198 0.332 1.00 0.00 H new ATOM 189 N SER A 16 3.947 -3.891 -2.515 1.00 0.00 N ATOM 190 CA SER A 16 5.181 -4.489 -3.011 1.00 0.00 C ATOM 191 C SER A 16 6.401 -3.800 -2.405 1.00 0.00 C ATOM 192 O SER A 16 7.533 -4.244 -2.591 1.00 0.00 O ATOM 193 CB SER A 16 5.238 -4.401 -4.537 1.00 0.00 C ATOM 194 OG SER A 16 6.286 -5.202 -5.056 1.00 0.00 O ATOM 0 H SER A 16 3.378 -3.442 -3.233 1.00 0.00 H new ATOM 0 HA SER A 16 5.192 -5.538 -2.714 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.286 -4.724 -4.959 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.385 -3.364 -4.839 1.00 0.00 H new ATOM 0 HG SER A 16 6.987 -5.303 -4.378 1.00 0.00 H new ATOM 200 N GLU A 17 6.158 -2.713 -1.679 1.00 0.00 N ATOM 201 CA GLU A 17 7.236 -1.962 -1.046 1.00 0.00 C ATOM 202 C GLU A 17 7.592 -2.561 0.311 1.00 0.00 C ATOM 203 O GLU A 17 8.735 -2.956 0.548 1.00 0.00 O ATOM 204 CB GLU A 17 6.836 -0.495 -0.879 1.00 0.00 C ATOM 205 CG GLU A 17 8.013 0.465 -0.915 1.00 0.00 C ATOM 206 CD GLU A 17 8.961 0.184 -2.065 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.646 0.585 -3.204 1.00 0.00 O ATOM 208 OE2 GLU A 17 10.017 -0.438 -1.825 1.00 0.00 O ATOM 0 H GLU A 17 5.226 -2.333 -1.515 1.00 0.00 H new ATOM 0 HA GLU A 17 8.113 -2.021 -1.691 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.135 -0.226 -1.669 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.310 -0.376 0.068 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.641 1.486 -0.997 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.560 0.399 0.026 1.00 0.00 H new ATOM 215 N CYS A 18 6.606 -2.625 1.200 1.00 0.00 N ATOM 216 CA CYS A 18 6.814 -3.174 2.534 1.00 0.00 C ATOM 217 C CYS A 18 6.173 -4.554 2.660 1.00 0.00 C ATOM 218 O CYS A 18 6.797 -5.498 3.141 1.00 0.00 O ATOM 219 CB CYS A 18 6.235 -2.232 3.592 1.00 0.00 C ATOM 220 SG CYS A 18 4.496 -1.772 3.305 1.00 0.00 S ATOM 0 H CYS A 18 5.655 -2.303 1.020 1.00 0.00 H new ATOM 0 HA CYS A 18 7.887 -3.275 2.695 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.318 -2.706 4.570 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.839 -1.325 3.625 1.00 0.00 H new ATOM 0 HG CYS A 18 4.346 -1.391 2.071 1.00 0.00 H new ATOM 225 N GLY A 19 4.921 -4.661 2.224 1.00 0.00 N ATOM 226 CA GLY A 19 4.217 -5.927 2.297 1.00 0.00 C ATOM 227 C GLY A 19 2.936 -5.833 3.102 1.00 0.00 C ATOM 228 O GLY A 19 2.424 -6.840 3.591 1.00 0.00 O ATOM 0 H GLY A 19 4.383 -3.894 1.822 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.984 -6.268 1.288 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.869 -6.677 2.745 1.00 0.00 H new ATOM 232 N LYS A 20 2.415 -4.618 3.242 1.00 0.00 N ATOM 233 CA LYS A 20 1.186 -4.394 3.994 1.00 0.00 C ATOM 234 C LYS A 20 -0.036 -4.771 3.163 1.00 0.00 C ATOM 235 O LYS A 20 -0.229 -4.262 2.059 1.00 0.00 O ATOM 236 CB LYS A 20 1.089 -2.930 4.427 1.00 0.00 C ATOM 237 CG LYS A 20 1.857 -2.620 5.700 1.00 0.00 C ATOM 238 CD LYS A 20 1.343 -1.356 6.368 1.00 0.00 C ATOM 239 CE LYS A 20 0.231 -1.662 7.359 1.00 0.00 C ATOM 240 NZ LYS A 20 -1.112 -1.623 6.716 1.00 0.00 N ATOM 0 H LYS A 20 2.825 -3.773 2.844 1.00 0.00 H new ATOM 0 HA LYS A 20 1.211 -5.028 4.880 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.464 -2.297 3.623 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.040 -2.672 4.573 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.771 -3.458 6.391 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.916 -2.505 5.468 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.163 -0.856 6.883 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.975 -0.666 5.609 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.396 -2.647 7.797 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.264 -0.941 8.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.759 -1.054 7.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.032 -1.198 5.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.484 -2.590 6.630 1.00 0.00 H new ATOM 254 N ALA A 21 -0.859 -5.665 3.701 1.00 0.00 N ATOM 255 CA ALA A 21 -2.064 -6.108 3.011 1.00 0.00 C ATOM 256 C ALA A 21 -3.258 -5.231 3.374 1.00 0.00 C ATOM 257 O ALA A 21 -3.574 -5.052 4.551 1.00 0.00 O ATOM 258 CB ALA A 21 -2.357 -7.564 3.340 1.00 0.00 C ATOM 0 H ALA A 21 -0.713 -6.097 4.613 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.892 -6.018 1.938 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.260 -7.881 2.817 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.518 -8.184 3.024 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.503 -7.672 4.415 1.00 0.00 H new ATOM 264 N PHE A 22 -3.917 -4.686 2.358 1.00 0.00 N ATOM 265 CA PHE A 22 -5.076 -3.826 2.570 1.00 0.00 C ATOM 266 C PHE A 22 -6.341 -4.469 2.009 1.00 0.00 C ATOM 267 O PHE A 22 -6.277 -5.474 1.302 1.00 0.00 O ATOM 268 CB PHE A 22 -4.851 -2.460 1.918 1.00 0.00 C ATOM 269 CG PHE A 22 -3.618 -1.757 2.409 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.373 -2.069 1.887 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.703 -0.785 3.392 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.236 -1.424 2.337 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.571 -0.136 3.846 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.335 -0.456 3.317 1.00 0.00 C ATOM 0 H PHE A 22 -3.669 -4.824 1.378 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.205 -3.691 3.644 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.780 -2.589 0.838 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.719 -1.829 2.107 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.290 -2.825 1.120 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.666 -0.531 3.809 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.271 -1.677 1.923 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.652 0.620 4.613 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.448 0.050 3.669 1.00 0.00 H new ATOM 284 N ALA A 23 -7.488 -3.880 2.328 1.00 0.00 N ATOM 285 CA ALA A 23 -8.768 -4.393 1.855 1.00 0.00 C ATOM 286 C ALA A 23 -9.142 -3.780 0.510 1.00 0.00 C ATOM 287 O ALA A 23 -9.544 -4.486 -0.415 1.00 0.00 O ATOM 288 CB ALA A 23 -9.858 -4.122 2.882 1.00 0.00 C ATOM 0 H ALA A 23 -7.558 -3.047 2.912 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.672 -5.470 1.720 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.808 -4.510 2.515 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.603 -4.613 3.821 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.944 -3.048 3.046 1.00 0.00 H new ATOM 294 N ARG A 24 -9.007 -2.461 0.408 1.00 0.00 N ATOM 295 CA ARG A 24 -9.332 -1.753 -0.824 1.00 0.00 C ATOM 296 C ARG A 24 -8.071 -1.460 -1.632 1.00 0.00 C ATOM 297 O ARG A 24 -6.974 -1.368 -1.081 1.00 0.00 O ATOM 298 CB ARG A 24 -10.064 -0.447 -0.509 1.00 0.00 C ATOM 299 CG ARG A 24 -11.277 -0.630 0.388 1.00 0.00 C ATOM 300 CD ARG A 24 -11.527 0.600 1.246 1.00 0.00 C ATOM 301 NE ARG A 24 -12.884 0.626 1.784 1.00 0.00 N ATOM 302 CZ ARG A 24 -13.233 1.315 2.865 1.00 0.00 C ATOM 303 NH1 ARG A 24 -12.329 2.030 3.520 1.00 0.00 N ATOM 304 NH2 ARG A 24 -14.488 1.289 3.293 1.00 0.00 N ATOM 0 H ARG A 24 -8.675 -1.862 1.164 1.00 0.00 H new ATOM 0 HA ARG A 24 -9.984 -2.392 -1.420 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.369 0.243 -0.030 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.380 0.017 -1.443 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.156 -0.833 -0.224 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.128 -1.498 1.030 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.811 0.620 2.068 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.356 1.497 0.652 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.603 0.086 1.304 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.363 2.052 3.194 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.600 2.558 4.350 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.186 0.740 2.792 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.755 1.818 4.123 1.00 0.00 H new ATOM 318 N LYS A 25 -8.235 -1.314 -2.943 1.00 0.00 N ATOM 319 CA LYS A 25 -7.112 -1.030 -3.828 1.00 0.00 C ATOM 320 C LYS A 25 -6.621 0.402 -3.642 1.00 0.00 C ATOM 321 O LYS A 25 -5.442 0.633 -3.373 1.00 0.00 O ATOM 322 CB LYS A 25 -7.516 -1.257 -5.287 1.00 0.00 C ATOM 323 CG LYS A 25 -6.491 -0.750 -6.287 1.00 0.00 C ATOM 324 CD LYS A 25 -5.220 -1.582 -6.253 1.00 0.00 C ATOM 325 CE LYS A 25 -4.228 -1.127 -7.312 1.00 0.00 C ATOM 326 NZ LYS A 25 -2.944 -1.877 -7.228 1.00 0.00 N ATOM 0 H LYS A 25 -9.136 -1.388 -3.416 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.299 -1.710 -3.572 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.674 -2.323 -5.450 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.469 -0.761 -5.473 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.917 -0.775 -7.290 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.252 0.291 -6.068 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.761 -1.507 -5.267 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.467 -2.632 -6.411 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.665 -1.264 -8.301 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.034 -0.061 -7.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.295 -1.538 -7.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.514 -1.726 -6.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.125 -2.892 -7.366 1.00 0.00 H new ATOM 340 N SER A 26 -7.532 1.359 -3.786 1.00 0.00 N ATOM 341 CA SER A 26 -7.190 2.768 -3.636 1.00 0.00 C ATOM 342 C SER A 26 -6.454 3.012 -2.322 1.00 0.00 C ATOM 343 O SER A 26 -5.451 3.726 -2.281 1.00 0.00 O ATOM 344 CB SER A 26 -8.453 3.630 -3.694 1.00 0.00 C ATOM 345 OG SER A 26 -9.375 3.251 -2.687 1.00 0.00 O ATOM 0 H SER A 26 -8.512 1.184 -4.006 1.00 0.00 H new ATOM 0 HA SER A 26 -6.531 3.046 -4.458 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.187 4.680 -3.571 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.919 3.532 -4.674 1.00 0.00 H new ATOM 0 HG SER A 26 -10.173 3.817 -2.744 1.00 0.00 H new ATOM 351 N THR A 27 -6.959 2.413 -1.248 1.00 0.00 N ATOM 352 CA THR A 27 -6.352 2.565 0.068 1.00 0.00 C ATOM 353 C THR A 27 -4.851 2.304 0.015 1.00 0.00 C ATOM 354 O THR A 27 -4.052 3.118 0.479 1.00 0.00 O ATOM 355 CB THR A 27 -6.991 1.611 1.095 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.388 1.898 1.227 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.312 1.740 2.450 1.00 0.00 C ATOM 0 H THR A 27 -7.787 1.818 -1.264 1.00 0.00 H new ATOM 0 HA THR A 27 -6.528 3.594 0.380 1.00 0.00 H new ATOM 0 HB THR A 27 -6.862 0.589 0.738 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.754 1.401 1.988 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.781 1.057 3.158 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.255 1.493 2.352 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.413 2.763 2.812 1.00 0.00 H new ATOM 365 N LEU A 28 -4.474 1.164 -0.554 1.00 0.00 N ATOM 366 CA LEU A 28 -3.067 0.796 -0.669 1.00 0.00 C ATOM 367 C LEU A 28 -2.244 1.955 -1.223 1.00 0.00 C ATOM 368 O LEU A 28 -1.205 2.312 -0.667 1.00 0.00 O ATOM 369 CB LEU A 28 -2.912 -0.430 -1.570 1.00 0.00 C ATOM 370 CG LEU A 28 -1.499 -0.715 -2.080 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.542 -0.919 -0.915 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.497 -1.932 -2.994 1.00 0.00 C ATOM 0 H LEU A 28 -5.122 0.479 -0.943 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.698 0.556 0.328 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.262 -1.305 -1.022 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.570 -0.309 -2.431 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.160 0.147 -2.655 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.459 -1.121 -1.297 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.521 -0.020 -0.300 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.877 -1.763 -0.312 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.483 -2.120 -3.347 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.856 -2.801 -2.443 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.150 -1.748 -3.847 1.00 0.00 H new ATOM 384 N ILE A 29 -2.717 2.539 -2.318 1.00 0.00 N ATOM 385 CA ILE A 29 -2.026 3.660 -2.945 1.00 0.00 C ATOM 386 C ILE A 29 -1.755 4.771 -1.936 1.00 0.00 C ATOM 387 O ILE A 29 -0.618 5.216 -1.779 1.00 0.00 O ATOM 388 CB ILE A 29 -2.838 4.236 -4.120 1.00 0.00 C ATOM 389 CG1 ILE A 29 -2.763 3.299 -5.327 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.331 5.622 -4.485 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.711 2.124 -5.241 1.00 0.00 C ATOM 0 H ILE A 29 -3.576 2.255 -2.790 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.079 3.276 -3.323 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.881 4.322 -3.815 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.982 3.867 -6.231 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.743 2.926 -5.424 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.915 6.016 -5.317 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.432 6.284 -3.625 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.282 5.561 -4.775 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.603 1.503 -6.130 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.478 1.533 -4.355 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.736 2.488 -5.175 1.00 0.00 H new ATOM 403 N MET A 30 -2.806 5.213 -1.253 1.00 0.00 N ATOM 404 CA MET A 30 -2.680 6.270 -0.257 1.00 0.00 C ATOM 405 C MET A 30 -1.559 5.957 0.730 1.00 0.00 C ATOM 406 O MET A 30 -0.905 6.862 1.250 1.00 0.00 O ATOM 407 CB MET A 30 -4.000 6.453 0.494 1.00 0.00 C ATOM 408 CG MET A 30 -5.217 6.487 -0.416 1.00 0.00 C ATOM 409 SD MET A 30 -5.010 7.612 -1.811 1.00 0.00 S ATOM 410 CE MET A 30 -5.827 6.691 -3.112 1.00 0.00 C ATOM 0 H MET A 30 -3.754 4.856 -1.371 1.00 0.00 H new ATOM 0 HA MET A 30 -2.435 7.196 -0.776 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.116 5.641 1.212 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.958 7.380 1.066 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.414 5.482 -0.790 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.090 6.789 0.163 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.390 7.377 -3.745 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.081 6.171 -3.713 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.508 5.964 -2.670 1.00 0.00 H new ATOM 420 N HIS A 31 -1.343 4.670 0.983 1.00 0.00 N ATOM 421 CA HIS A 31 -0.300 4.238 1.908 1.00 0.00 C ATOM 422 C HIS A 31 1.077 4.337 1.258 1.00 0.00 C ATOM 423 O HIS A 31 1.994 4.938 1.817 1.00 0.00 O ATOM 424 CB HIS A 31 -0.559 2.803 2.366 1.00 0.00 C ATOM 425 CG HIS A 31 0.687 2.058 2.735 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.191 2.023 4.018 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.530 1.315 1.981 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.292 1.293 4.037 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.519 0.851 2.813 1.00 0.00 N ATOM 0 H HIS A 31 -1.875 3.909 0.561 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.321 4.898 2.775 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.230 2.820 3.225 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.073 2.264 1.570 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.441 1.123 0.922 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.902 1.092 4.905 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.302 0.261 2.532 1.00 0.00 H new ATOM 437 N GLN A 32 1.213 3.742 0.078 1.00 0.00 N ATOM 438 CA GLN A 32 2.479 3.762 -0.646 1.00 0.00 C ATOM 439 C GLN A 32 3.113 5.148 -0.594 1.00 0.00 C ATOM 440 O GLN A 32 4.326 5.292 -0.752 1.00 0.00 O ATOM 441 CB GLN A 32 2.266 3.340 -2.100 1.00 0.00 C ATOM 442 CG GLN A 32 1.721 1.929 -2.251 1.00 0.00 C ATOM 443 CD GLN A 32 1.446 1.560 -3.695 1.00 0.00 C ATOM 444 OE1 GLN A 32 0.353 1.795 -4.211 1.00 0.00 O ATOM 445 NE2 GLN A 32 2.440 0.978 -4.357 1.00 0.00 N ATOM 0 H GLN A 32 0.463 3.240 -0.397 1.00 0.00 H new ATOM 0 HA GLN A 32 3.155 3.055 -0.166 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.578 4.039 -2.575 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.214 3.413 -2.633 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.434 1.221 -1.829 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.800 1.836 -1.675 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.330 0.802 -3.890 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.314 0.707 -5.332 1.00 0.00 H new ATOM 454 N ARG A 33 2.286 6.164 -0.372 1.00 0.00 N ATOM 455 CA ARG A 33 2.766 7.539 -0.301 1.00 0.00 C ATOM 456 C ARG A 33 3.906 7.665 0.706 1.00 0.00 C ATOM 457 O ARG A 33 4.891 8.362 0.459 1.00 0.00 O ATOM 458 CB ARG A 33 1.625 8.481 0.084 1.00 0.00 C ATOM 459 CG ARG A 33 0.633 8.728 -1.041 1.00 0.00 C ATOM 460 CD ARG A 33 -0.648 9.364 -0.524 1.00 0.00 C ATOM 461 NE ARG A 33 -0.497 10.801 -0.308 1.00 0.00 N ATOM 462 CZ ARG A 33 -1.515 11.655 -0.308 1.00 0.00 C ATOM 463 NH1 ARG A 33 -2.750 11.219 -0.511 1.00 0.00 N ATOM 464 NH2 ARG A 33 -1.297 12.948 -0.103 1.00 0.00 N ATOM 0 H ARG A 33 1.280 6.061 -0.238 1.00 0.00 H new ATOM 0 HA ARG A 33 3.141 7.818 -1.286 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.094 8.064 0.940 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.045 9.435 0.403 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.086 9.377 -1.791 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.399 7.785 -1.535 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.454 9.187 -1.236 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.939 8.885 0.411 1.00 0.00 H new ATOM 0 HE ARG A 33 0.441 11.169 -0.149 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.921 10.226 -0.668 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.530 11.877 -0.510 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.348 13.286 0.055 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.079 13.603 -0.103 1.00 0.00 H new