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 12:sc= -0.125 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= 0.396 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.71 K(o=-1.4,f=-3.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -32:sc= 0.352 USER MOD Single : A 20 LYS NZ :NH3+ 162:sc= -0.0253 (180deg=-0.256) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.136 USER MOD Single : A 27 THR OG1 : rot -160:sc= 0 USER MOD Single : A 30 MET CE :methyl 134:sc= -0.308 (180deg=-1.92) USER MOD Single : A 32 GLN : amide:sc= -0.28 X(o=-0.28,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -5.468 -6.286 -0.881 1.00 0.00 N ATOM 144 CA TYR A 13 -4.332 -5.851 -1.685 1.00 0.00 C ATOM 145 C TYR A 13 -3.116 -5.577 -0.807 1.00 0.00 C ATOM 146 O TYR A 13 -3.174 -4.765 0.116 1.00 0.00 O ATOM 147 CB TYR A 13 -4.694 -4.596 -2.481 1.00 0.00 C ATOM 148 CG TYR A 13 -5.846 -4.798 -3.440 1.00 0.00 C ATOM 149 CD1 TYR A 13 -7.126 -5.066 -2.972 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.653 -4.719 -4.813 1.00 0.00 C ATOM 151 CE1 TYR A 13 -8.181 -5.252 -3.844 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.703 -4.902 -5.693 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.964 -5.168 -5.204 1.00 0.00 C ATOM 154 OH TYR A 13 -9.013 -5.351 -6.076 1.00 0.00 O ATOM 0 HA TYR A 13 -4.082 -6.654 -2.379 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.947 -3.796 -1.786 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.819 -4.267 -3.042 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.299 -5.130 -1.908 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.666 -4.511 -5.200 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.170 -5.462 -3.464 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.536 -4.837 -6.758 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.692 -5.258 -6.997 1.00 0.00 H new ATOM 164 N GLU A 14 -2.014 -6.260 -1.102 1.00 0.00 N ATOM 165 CA GLU A 14 -0.783 -6.090 -0.339 1.00 0.00 C ATOM 166 C GLU A 14 0.145 -5.088 -1.019 1.00 0.00 C ATOM 167 O GLU A 14 0.024 -4.825 -2.216 1.00 0.00 O ATOM 168 CB GLU A 14 -0.069 -7.434 -0.176 1.00 0.00 C ATOM 169 CG GLU A 14 0.747 -7.538 1.102 1.00 0.00 C ATOM 170 CD GLU A 14 0.921 -8.971 1.568 1.00 0.00 C ATOM 171 OE1 GLU A 14 -0.004 -9.498 2.222 1.00 0.00 O ATOM 172 OE2 GLU A 14 1.980 -9.565 1.278 1.00 0.00 O ATOM 0 H GLU A 14 -1.949 -6.936 -1.863 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.046 -5.704 0.646 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.810 -8.234 -0.190 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.588 -7.593 -1.031 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.728 -7.091 0.940 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.260 -6.961 1.888 1.00 0.00 H new ATOM 179 N CYS A 15 1.071 -4.530 -0.247 1.00 0.00 N ATOM 180 CA CYS A 15 2.020 -3.555 -0.772 1.00 0.00 C ATOM 181 C CYS A 15 3.311 -4.237 -1.216 1.00 0.00 C ATOM 182 O CYS A 15 4.014 -4.844 -0.408 1.00 0.00 O ATOM 183 CB CYS A 15 2.329 -2.492 0.285 1.00 0.00 C ATOM 184 SG CYS A 15 3.437 -1.168 -0.295 1.00 0.00 S ATOM 0 H CYS A 15 1.185 -4.736 0.745 1.00 0.00 H new ATOM 0 HA CYS A 15 1.567 -3.075 -1.639 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.393 -2.046 0.621 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.781 -2.976 1.151 1.00 0.00 H new ATOM 0 HG CYS A 15 3.561 -1.241 -1.587 1.00 0.00 H new ATOM 189 N SER A 16 3.616 -4.132 -2.505 1.00 0.00 N ATOM 190 CA SER A 16 4.820 -4.741 -3.058 1.00 0.00 C ATOM 191 C SER A 16 6.071 -4.043 -2.535 1.00 0.00 C ATOM 192 O SER A 16 7.193 -4.462 -2.819 1.00 0.00 O ATOM 193 CB SER A 16 4.791 -4.683 -4.586 1.00 0.00 C ATOM 194 OG SER A 16 5.877 -5.402 -5.145 1.00 0.00 O ATOM 0 H SER A 16 3.046 -3.631 -3.186 1.00 0.00 H new ATOM 0 HA SER A 16 4.848 -5.784 -2.742 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.851 -5.097 -4.951 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.831 -3.644 -4.914 1.00 0.00 H new ATOM 0 HG SER A 16 6.649 -5.348 -4.544 1.00 0.00 H new ATOM 200 N GLU A 17 5.869 -2.975 -1.769 1.00 0.00 N ATOM 201 CA GLU A 17 6.981 -2.218 -1.207 1.00 0.00 C ATOM 202 C GLU A 17 7.370 -2.760 0.165 1.00 0.00 C ATOM 203 O GLU A 17 8.542 -3.031 0.429 1.00 0.00 O ATOM 204 CB GLU A 17 6.614 -0.736 -1.096 1.00 0.00 C ATOM 205 CG GLU A 17 7.812 0.195 -1.168 1.00 0.00 C ATOM 206 CD GLU A 17 8.667 -0.049 -2.396 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.096 -0.339 -3.468 1.00 0.00 O ATOM 208 OE2 GLU A 17 9.907 0.049 -2.286 1.00 0.00 O ATOM 0 H GLU A 17 4.947 -2.615 -1.524 1.00 0.00 H new ATOM 0 HA GLU A 17 7.835 -2.325 -1.876 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.919 -0.482 -1.896 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.091 -0.569 -0.154 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.465 1.228 -1.171 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.422 0.066 -0.274 1.00 0.00 H new ATOM 215 N CYS A 18 6.379 -2.916 1.036 1.00 0.00 N ATOM 216 CA CYS A 18 6.615 -3.425 2.382 1.00 0.00 C ATOM 217 C CYS A 18 5.906 -4.760 2.591 1.00 0.00 C ATOM 218 O CYS A 18 6.481 -5.702 3.136 1.00 0.00 O ATOM 219 CB CYS A 18 6.137 -2.413 3.424 1.00 0.00 C ATOM 220 SG CYS A 18 4.392 -1.923 3.239 1.00 0.00 S ATOM 0 H CYS A 18 5.404 -2.697 0.834 1.00 0.00 H new ATOM 0 HA CYS A 18 7.687 -3.580 2.501 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.281 -2.836 4.418 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.762 -1.522 3.363 1.00 0.00 H new ATOM 0 HG CYS A 18 4.157 -1.616 1.998 1.00 0.00 H new ATOM 225 N GLY A 19 4.653 -4.834 2.153 1.00 0.00 N ATOM 226 CA GLY A 19 3.886 -6.057 2.301 1.00 0.00 C ATOM 227 C GLY A 19 2.634 -5.859 3.132 1.00 0.00 C ATOM 228 O GLY A 19 2.021 -6.826 3.585 1.00 0.00 O ATOM 0 H GLY A 19 4.155 -4.069 1.698 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.609 -6.430 1.315 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.510 -6.820 2.766 1.00 0.00 H new ATOM 232 N LYS A 20 2.253 -4.602 3.335 1.00 0.00 N ATOM 233 CA LYS A 20 1.066 -4.279 4.117 1.00 0.00 C ATOM 234 C LYS A 20 -0.205 -4.631 3.349 1.00 0.00 C ATOM 235 O LYS A 20 -0.387 -4.211 2.207 1.00 0.00 O ATOM 236 CB LYS A 20 1.059 -2.793 4.482 1.00 0.00 C ATOM 237 CG LYS A 20 1.767 -2.484 5.789 1.00 0.00 C ATOM 238 CD LYS A 20 1.319 -1.150 6.364 1.00 0.00 C ATOM 239 CE LYS A 20 -0.019 -1.272 7.077 1.00 0.00 C ATOM 240 NZ LYS A 20 0.092 -2.063 8.334 1.00 0.00 N ATOM 0 H LYS A 20 2.750 -3.790 2.968 1.00 0.00 H new ATOM 0 HA LYS A 20 1.092 -4.871 5.032 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.533 -2.228 3.679 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.027 -2.449 4.547 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.566 -3.277 6.509 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.844 -2.467 5.625 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.072 -0.782 7.061 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.240 -0.415 5.563 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.400 -0.277 7.307 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.742 -1.745 6.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.735 -1.875 8.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.130 -3.077 8.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.958 -1.790 8.840 1.00 0.00 H new ATOM 254 N ALA A 21 -1.081 -5.402 3.985 1.00 0.00 N ATOM 255 CA ALA A 21 -2.335 -5.807 3.363 1.00 0.00 C ATOM 256 C ALA A 21 -3.465 -4.852 3.734 1.00 0.00 C ATOM 257 O ALA A 21 -3.635 -4.499 4.901 1.00 0.00 O ATOM 258 CB ALA A 21 -2.690 -7.230 3.768 1.00 0.00 C ATOM 0 H ALA A 21 -0.945 -5.759 4.931 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.204 -5.771 2.282 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.629 -7.519 3.296 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.899 -7.908 3.447 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.797 -7.284 4.851 1.00 0.00 H new ATOM 264 N PHE A 22 -4.234 -4.436 2.733 1.00 0.00 N ATOM 265 CA PHE A 22 -5.347 -3.520 2.954 1.00 0.00 C ATOM 266 C PHE A 22 -6.655 -4.122 2.450 1.00 0.00 C ATOM 267 O PHE A 22 -6.654 -5.108 1.713 1.00 0.00 O ATOM 268 CB PHE A 22 -5.084 -2.186 2.253 1.00 0.00 C ATOM 269 CG PHE A 22 -3.832 -1.500 2.721 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.600 -1.832 2.179 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.886 -0.523 3.702 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.447 -1.203 2.608 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.736 0.110 4.135 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.515 -0.230 3.586 1.00 0.00 C ATOM 0 H PHE A 22 -4.107 -4.719 1.761 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.436 -3.348 4.027 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.016 -2.356 1.179 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.935 -1.524 2.417 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.541 -2.591 1.413 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.838 -0.253 4.134 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.493 -1.472 2.179 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.792 0.869 4.901 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.615 0.264 3.921 1.00 0.00 H new ATOM 284 N ALA A 23 -7.770 -3.523 2.854 1.00 0.00 N ATOM 285 CA ALA A 23 -9.085 -3.998 2.443 1.00 0.00 C ATOM 286 C ALA A 23 -9.445 -3.485 1.053 1.00 0.00 C ATOM 287 O ALA A 23 -9.873 -4.251 0.190 1.00 0.00 O ATOM 288 CB ALA A 23 -10.140 -3.572 3.454 1.00 0.00 C ATOM 0 H ALA A 23 -7.789 -2.707 3.466 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.054 -5.087 2.403 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.117 -3.934 3.134 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.899 -3.993 4.430 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.160 -2.484 3.522 1.00 0.00 H new ATOM 294 N ARG A 24 -9.269 -2.184 0.843 1.00 0.00 N ATOM 295 CA ARG A 24 -9.577 -1.569 -0.442 1.00 0.00 C ATOM 296 C ARG A 24 -8.301 -1.298 -1.234 1.00 0.00 C ATOM 297 O ARG A 24 -7.221 -1.151 -0.662 1.00 0.00 O ATOM 298 CB ARG A 24 -10.348 -0.264 -0.235 1.00 0.00 C ATOM 299 CG ARG A 24 -11.374 -0.334 0.884 1.00 0.00 C ATOM 300 CD ARG A 24 -11.599 1.028 1.521 1.00 0.00 C ATOM 301 NE ARG A 24 -12.831 1.071 2.303 1.00 0.00 N ATOM 302 CZ ARG A 24 -13.338 2.187 2.816 1.00 0.00 C ATOM 303 NH1 ARG A 24 -12.721 3.345 2.630 1.00 0.00 N ATOM 304 NH2 ARG A 24 -14.464 2.145 3.516 1.00 0.00 N ATOM 0 H ARG A 24 -8.915 -1.536 1.547 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.197 -2.263 -1.010 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.640 0.536 -0.018 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.853 0.001 -1.164 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.317 -0.713 0.491 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.038 -1.041 1.643 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.753 1.271 2.164 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.637 1.790 0.743 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.330 0.196 2.464 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.855 3.381 2.092 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.112 4.200 3.025 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.942 1.255 3.661 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.852 3.002 3.909 1.00 0.00 H new ATOM 318 N LYS A 25 -8.434 -1.234 -2.555 1.00 0.00 N ATOM 319 CA LYS A 25 -7.293 -0.980 -3.427 1.00 0.00 C ATOM 320 C LYS A 25 -6.792 0.452 -3.266 1.00 0.00 C ATOM 321 O LYS A 25 -5.635 0.678 -2.912 1.00 0.00 O ATOM 322 CB LYS A 25 -7.675 -1.236 -4.887 1.00 0.00 C ATOM 323 CG LYS A 25 -6.656 -0.711 -5.883 1.00 0.00 C ATOM 324 CD LYS A 25 -5.436 -1.614 -5.961 1.00 0.00 C ATOM 325 CE LYS A 25 -4.403 -1.072 -6.937 1.00 0.00 C ATOM 326 NZ LYS A 25 -3.245 -1.996 -7.089 1.00 0.00 N ATOM 0 H LYS A 25 -9.321 -1.355 -3.045 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.491 -1.661 -3.142 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.800 -2.308 -5.039 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.640 -0.771 -5.088 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.116 -0.633 -6.868 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.348 0.294 -5.594 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.989 -1.709 -4.972 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.741 -2.614 -6.270 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.870 -0.912 -7.909 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.050 -0.101 -6.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.564 -1.591 -7.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.783 -2.129 -6.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.578 -2.915 -7.445 1.00 0.00 H new ATOM 340 N SER A 26 -7.671 1.414 -3.525 1.00 0.00 N ATOM 341 CA SER A 26 -7.317 2.824 -3.410 1.00 0.00 C ATOM 342 C SER A 26 -6.532 3.084 -2.128 1.00 0.00 C ATOM 343 O SER A 26 -5.494 3.747 -2.145 1.00 0.00 O ATOM 344 CB SER A 26 -8.577 3.692 -3.435 1.00 0.00 C ATOM 345 OG SER A 26 -9.367 3.477 -2.279 1.00 0.00 O ATOM 0 H SER A 26 -8.634 1.243 -3.816 1.00 0.00 H new ATOM 0 HA SER A 26 -6.687 3.086 -4.260 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.297 4.744 -3.497 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.162 3.464 -4.326 1.00 0.00 H new ATOM 0 HG SER A 26 -10.165 4.044 -2.318 1.00 0.00 H new ATOM 351 N THR A 27 -7.035 2.558 -1.016 1.00 0.00 N ATOM 352 CA THR A 27 -6.384 2.733 0.276 1.00 0.00 C ATOM 353 C THR A 27 -4.889 2.452 0.179 1.00 0.00 C ATOM 354 O THR A 27 -4.066 3.251 0.629 1.00 0.00 O ATOM 355 CB THR A 27 -7.000 1.812 1.345 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.377 2.148 1.546 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.246 1.931 2.661 1.00 0.00 C ATOM 0 H THR A 27 -7.892 2.007 -0.984 1.00 0.00 H new ATOM 0 HA THR A 27 -6.538 3.771 0.570 1.00 0.00 H new ATOM 0 HB THR A 27 -6.925 0.783 0.994 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.675 1.802 2.413 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.699 1.271 3.401 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.205 1.646 2.511 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.293 2.961 3.016 1.00 0.00 H new ATOM 365 N LEU A 28 -4.542 1.312 -0.409 1.00 0.00 N ATOM 366 CA LEU A 28 -3.144 0.926 -0.565 1.00 0.00 C ATOM 367 C LEU A 28 -2.343 2.039 -1.232 1.00 0.00 C ATOM 368 O LEU A 28 -1.280 2.429 -0.747 1.00 0.00 O ATOM 369 CB LEU A 28 -3.038 -0.359 -1.389 1.00 0.00 C ATOM 370 CG LEU A 28 -1.642 -0.715 -1.899 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.677 -0.888 -0.737 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.691 -1.978 -2.747 1.00 0.00 C ATOM 0 H LEU A 28 -5.210 0.639 -0.785 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.729 0.749 0.427 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.404 -1.187 -0.782 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.705 -0.273 -2.246 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.284 0.104 -2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.312 -1.141 -1.120 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.620 0.041 -0.170 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.030 -1.688 -0.087 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.689 -2.217 -3.102 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.070 -2.805 -2.147 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.350 -1.818 -3.601 1.00 0.00 H new ATOM 384 N ILE A 29 -2.860 2.548 -2.345 1.00 0.00 N ATOM 385 CA ILE A 29 -2.194 3.618 -3.077 1.00 0.00 C ATOM 386 C ILE A 29 -1.795 4.757 -2.143 1.00 0.00 C ATOM 387 O ILE A 29 -0.640 5.181 -2.124 1.00 0.00 O ATOM 388 CB ILE A 29 -3.091 4.178 -4.196 1.00 0.00 C ATOM 389 CG1 ILE A 29 -3.162 3.191 -5.364 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.570 5.528 -4.668 1.00 0.00 C ATOM 391 CD1 ILE A 29 -4.159 2.073 -5.150 1.00 0.00 C ATOM 0 H ILE A 29 -3.738 2.237 -2.760 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.298 3.185 -3.523 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.097 4.317 -3.800 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.426 3.733 -6.272 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.174 2.760 -5.526 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.215 5.911 -5.459 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.566 6.228 -3.833 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.556 5.413 -5.050 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.156 1.412 -6.017 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.885 1.506 -4.260 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.156 2.494 -5.018 1.00 0.00 H new ATOM 403 N MET A 30 -2.759 5.245 -1.369 1.00 0.00 N ATOM 404 CA MET A 30 -2.508 6.332 -0.431 1.00 0.00 C ATOM 405 C MET A 30 -1.357 5.984 0.509 1.00 0.00 C ATOM 406 O MET A 30 -0.590 6.857 0.916 1.00 0.00 O ATOM 407 CB MET A 30 -3.769 6.637 0.380 1.00 0.00 C ATOM 408 CG MET A 30 -5.039 6.650 -0.455 1.00 0.00 C ATOM 409 SD MET A 30 -4.869 7.621 -1.965 1.00 0.00 S ATOM 410 CE MET A 30 -5.912 6.691 -3.085 1.00 0.00 C ATOM 0 H MET A 30 -3.721 4.905 -1.373 1.00 0.00 H new ATOM 0 HA MET A 30 -2.231 7.216 -1.005 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.871 5.894 1.171 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.653 7.606 0.866 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.309 5.626 -0.715 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.857 7.054 0.142 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.556 7.376 -3.636 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.289 6.136 -3.786 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.527 5.994 -2.515 1.00 0.00 H new ATOM 420 N HIS A 31 -1.244 4.704 0.850 1.00 0.00 N ATOM 421 CA HIS A 31 -0.187 4.242 1.742 1.00 0.00 C ATOM 422 C HIS A 31 1.163 4.243 1.031 1.00 0.00 C ATOM 423 O HIS A 31 2.141 4.792 1.538 1.00 0.00 O ATOM 424 CB HIS A 31 -0.504 2.837 2.257 1.00 0.00 C ATOM 425 CG HIS A 31 0.715 2.036 2.601 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.224 1.952 3.879 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.524 1.280 1.823 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.296 1.180 3.873 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.499 0.758 2.638 1.00 0.00 N ATOM 0 H HIS A 31 -1.871 3.969 0.522 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.133 4.928 2.588 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.137 2.917 3.140 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.078 2.303 1.500 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.422 1.117 0.760 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.903 0.935 4.732 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.257 0.144 2.338 1.00 0.00 H new ATOM 437 N GLN A 32 1.208 3.625 -0.145 1.00 0.00 N ATOM 438 CA GLN A 32 2.438 3.554 -0.924 1.00 0.00 C ATOM 439 C GLN A 32 3.160 4.898 -0.926 1.00 0.00 C ATOM 440 O GLN A 32 4.378 4.959 -1.091 1.00 0.00 O ATOM 441 CB GLN A 32 2.133 3.124 -2.360 1.00 0.00 C ATOM 442 CG GLN A 32 1.815 1.643 -2.497 1.00 0.00 C ATOM 443 CD GLN A 32 1.996 1.136 -3.914 1.00 0.00 C ATOM 444 OE1 GLN A 32 3.047 1.331 -4.526 1.00 0.00 O ATOM 445 NE2 GLN A 32 0.969 0.482 -4.444 1.00 0.00 N ATOM 0 H GLN A 32 0.407 3.166 -0.579 1.00 0.00 H new ATOM 0 HA GLN A 32 3.089 2.813 -0.461 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.289 3.704 -2.733 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.988 3.363 -2.992 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.459 1.074 -1.826 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.787 1.465 -2.180 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.117 0.344 -3.900 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.032 0.118 -5.395 1.00 0.00 H new ATOM 454 N ARG A 33 2.399 5.972 -0.740 1.00 0.00 N ATOM 455 CA ARG A 33 2.966 7.315 -0.722 1.00 0.00 C ATOM 456 C ARG A 33 4.080 7.421 0.316 1.00 0.00 C ATOM 457 O ARG A 33 5.140 7.987 0.048 1.00 0.00 O ATOM 458 CB ARG A 33 1.877 8.347 -0.424 1.00 0.00 C ATOM 459 CG ARG A 33 0.852 8.489 -1.537 1.00 0.00 C ATOM 460 CD ARG A 33 -0.369 9.269 -1.074 1.00 0.00 C ATOM 461 NE ARG A 33 -0.024 10.621 -0.645 1.00 0.00 N ATOM 462 CZ ARG A 33 -0.802 11.368 0.130 1.00 0.00 C ATOM 463 NH1 ARG A 33 -1.964 10.895 0.560 1.00 0.00 N ATOM 464 NH2 ARG A 33 -0.419 12.590 0.478 1.00 0.00 N ATOM 0 H ARG A 33 1.389 5.938 -0.600 1.00 0.00 H new ATOM 0 HA ARG A 33 3.389 7.517 -1.706 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.365 8.067 0.497 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.345 9.315 -0.247 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.306 8.994 -2.389 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.545 7.501 -1.879 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.095 9.320 -1.885 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.847 8.738 -0.251 1.00 0.00 H new ATOM 0 HE ARG A 33 0.864 11.014 -0.958 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.262 9.956 0.296 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.560 11.470 1.155 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.474 12.957 0.150 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.018 13.162 1.073 1.00 0.00 H new