USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 191 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 23 MET CE :methyl -165:sc= -0.126 (180deg=-0.443) USER MOD Set 1.2: A 27 SER OG : rot 132:sc= -0.984 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 27:sc= -0.033 USER MOD Single : A 16 SER OG : rot 107:sc= 0.0982 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 180:sc= 0.0129 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 149 N GLY A 12 -10.098 0.402 -0.796 1.00 0.00 N ATOM 150 CA GLY A 12 -9.187 1.190 0.012 1.00 0.00 C ATOM 151 C GLY A 12 -7.999 0.386 0.504 1.00 0.00 C ATOM 152 O GLY A 12 -7.453 0.664 1.571 1.00 0.00 O ATOM 0 HA2 GLY A 12 -8.830 2.038 -0.572 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.725 1.597 0.868 1.00 0.00 H new ATOM 156 N SER A 13 -7.596 -0.613 -0.277 1.00 0.00 N ATOM 157 CA SER A 13 -6.464 -1.455 0.089 1.00 0.00 C ATOM 158 C SER A 13 -5.622 -1.799 -1.135 1.00 0.00 C ATOM 159 O SER A 13 -6.138 -1.899 -2.249 1.00 0.00 O ATOM 160 CB SER A 13 -6.953 -2.737 0.763 1.00 0.00 C ATOM 161 OG SER A 13 -7.865 -2.448 1.809 1.00 0.00 O ATOM 0 H SER A 13 -8.036 -0.858 -1.164 1.00 0.00 H new ATOM 0 HA SER A 13 -5.841 -0.899 0.790 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.433 -3.379 0.025 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.102 -3.290 1.161 1.00 0.00 H new ATOM 0 HG SER A 13 -8.164 -3.285 2.223 1.00 0.00 H new ATOM 167 N SER A 14 -4.321 -1.975 -0.921 1.00 0.00 N ATOM 168 CA SER A 14 -3.404 -2.300 -2.000 1.00 0.00 C ATOM 169 C SER A 14 -3.413 -3.796 -2.301 1.00 0.00 C ATOM 170 O SER A 14 -4.164 -4.559 -1.694 1.00 0.00 O ATOM 171 CB SER A 14 -1.989 -1.848 -1.637 1.00 0.00 C ATOM 172 OG SER A 14 -1.720 -2.063 -0.261 1.00 0.00 O ATOM 0 H SER A 14 -3.880 -1.897 -0.004 1.00 0.00 H new ATOM 0 HA SER A 14 -3.734 -1.773 -2.895 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.264 -2.393 -2.242 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.870 -0.790 -1.873 1.00 0.00 H new ATOM 0 HG SER A 14 -2.266 -2.808 0.066 1.00 0.00 H new ATOM 178 N TRP A 15 -2.569 -4.207 -3.243 1.00 0.00 N ATOM 179 CA TRP A 15 -2.471 -5.609 -3.631 1.00 0.00 C ATOM 180 C TRP A 15 -1.066 -6.143 -3.358 1.00 0.00 C ATOM 181 O TRP A 15 -0.110 -5.376 -3.261 1.00 0.00 O ATOM 182 CB TRP A 15 -2.829 -5.770 -5.115 1.00 0.00 C ATOM 183 CG TRP A 15 -2.390 -7.074 -5.714 1.00 0.00 C ATOM 184 CD1 TRP A 15 -1.404 -7.257 -6.641 1.00 0.00 C ATOM 185 CD2 TRP A 15 -2.924 -8.375 -5.434 1.00 0.00 C ATOM 186 NE1 TRP A 15 -1.292 -8.590 -6.952 1.00 0.00 N ATOM 187 CE2 TRP A 15 -2.214 -9.296 -6.225 1.00 0.00 C ATOM 188 CE3 TRP A 15 -3.933 -8.850 -4.591 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -2.479 -10.661 -6.197 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -4.195 -10.206 -4.564 1.00 0.00 C ATOM 191 CH2 TRP A 15 -3.472 -11.099 -5.363 1.00 0.00 C ATOM 0 H TRP A 15 -1.941 -3.586 -3.753 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.177 -6.187 -3.036 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.909 -5.675 -5.229 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.376 -4.954 -5.677 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.801 -6.469 -7.067 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.630 -8.990 -7.617 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.498 -8.169 -3.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.921 -11.351 -6.812 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.971 -10.584 -3.915 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.702 -12.153 -5.321 1.00 0.00 H new ATOM 202 N SER A 16 -0.948 -7.461 -3.236 1.00 0.00 N ATOM 203 CA SER A 16 0.335 -8.088 -2.975 1.00 0.00 C ATOM 204 C SER A 16 0.511 -9.341 -3.825 1.00 0.00 C ATOM 205 O SER A 16 -0.367 -10.204 -3.867 1.00 0.00 O ATOM 206 CB SER A 16 0.469 -8.436 -1.492 1.00 0.00 C ATOM 207 OG SER A 16 -0.422 -7.664 -0.704 1.00 0.00 O ATOM 0 H SER A 16 -1.728 -8.113 -3.314 1.00 0.00 H new ATOM 0 HA SER A 16 1.118 -7.378 -3.242 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.265 -9.496 -1.344 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.494 -8.260 -1.165 1.00 0.00 H new ATOM 0 HG SER A 16 -1.154 -8.233 -0.385 1.00 0.00 H new ATOM 213 N ALA A 17 1.652 -9.437 -4.499 1.00 0.00 N ATOM 214 CA ALA A 17 1.944 -10.584 -5.347 1.00 0.00 C ATOM 215 C ALA A 17 2.784 -11.621 -4.606 1.00 0.00 C ATOM 216 O ALA A 17 2.809 -12.793 -4.981 1.00 0.00 O ATOM 217 CB ALA A 17 2.655 -10.137 -6.615 1.00 0.00 C ATOM 0 H ALA A 17 2.390 -8.733 -4.474 1.00 0.00 H new ATOM 0 HA ALA A 17 0.997 -11.050 -5.618 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.867 -11.005 -7.239 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.019 -9.443 -7.164 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.590 -9.642 -6.353 1.00 0.00 H new ATOM 223 N ASP A 18 3.468 -11.184 -3.550 1.00 0.00 N ATOM 224 CA ASP A 18 4.307 -12.079 -2.757 1.00 0.00 C ATOM 225 C ASP A 18 3.529 -13.325 -2.341 1.00 0.00 C ATOM 226 O ASP A 18 4.095 -14.413 -2.226 1.00 0.00 O ATOM 227 CB ASP A 18 4.835 -11.352 -1.518 1.00 0.00 C ATOM 228 CG ASP A 18 6.311 -11.022 -1.626 1.00 0.00 C ATOM 229 OD1 ASP A 18 6.768 -10.705 -2.745 1.00 0.00 O ATOM 230 OD2 ASP A 18 7.009 -11.082 -0.593 1.00 0.00 O ATOM 0 H ASP A 18 3.457 -10.217 -3.225 1.00 0.00 H new ATOM 0 HA ASP A 18 5.151 -12.389 -3.373 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.270 -10.432 -1.372 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.668 -11.972 -0.637 1.00 0.00 H new ATOM 235 N LEU A 19 2.230 -13.155 -2.117 1.00 0.00 N ATOM 236 CA LEU A 19 1.372 -14.263 -1.717 1.00 0.00 C ATOM 237 C LEU A 19 -0.049 -14.075 -2.243 1.00 0.00 C ATOM 238 O LEU A 19 -0.997 -14.650 -1.711 1.00 0.00 O ATOM 239 CB LEU A 19 1.349 -14.394 -0.192 1.00 0.00 C ATOM 240 CG LEU A 19 1.284 -13.067 0.573 1.00 0.00 C ATOM 241 CD1 LEU A 19 -0.100 -12.859 1.169 1.00 0.00 C ATOM 242 CD2 LEU A 19 2.346 -13.026 1.662 1.00 0.00 C ATOM 0 H LEU A 19 1.749 -12.260 -2.206 1.00 0.00 H new ATOM 0 HA LEU A 19 1.781 -15.177 -2.149 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.490 -15.002 0.092 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.241 -14.935 0.124 1.00 0.00 H new ATOM 0 HG LEU A 19 1.480 -12.257 -0.129 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.126 -11.912 1.708 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.841 -12.842 0.370 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.326 -13.674 1.857 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.285 -12.077 2.194 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.182 -13.846 2.361 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.333 -13.126 1.211 1.00 0.00 H new ATOM 254 N ASP A 20 -0.187 -13.267 -3.294 1.00 0.00 N ATOM 255 CA ASP A 20 -1.490 -13.000 -3.901 1.00 0.00 C ATOM 256 C ASP A 20 -2.557 -12.748 -2.838 1.00 0.00 C ATOM 257 O ASP A 20 -3.334 -13.641 -2.502 1.00 0.00 O ATOM 258 CB ASP A 20 -1.909 -14.169 -4.794 1.00 0.00 C ATOM 259 CG ASP A 20 -0.942 -14.399 -5.938 1.00 0.00 C ATOM 260 OD1 ASP A 20 0.150 -14.952 -5.690 1.00 0.00 O ATOM 261 OD2 ASP A 20 -1.275 -14.025 -7.082 1.00 0.00 O ATOM 0 H ASP A 20 0.591 -12.785 -3.744 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.396 -12.100 -4.508 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.978 -15.075 -4.192 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.904 -13.977 -5.196 1.00 0.00 H new ATOM 266 N LYS A 21 -2.586 -11.528 -2.318 1.00 0.00 N ATOM 267 CA LYS A 21 -3.556 -11.157 -1.296 1.00 0.00 C ATOM 268 C LYS A 21 -3.506 -9.658 -1.019 1.00 0.00 C ATOM 269 O LYS A 21 -2.441 -9.101 -0.753 1.00 0.00 O ATOM 270 CB LYS A 21 -3.293 -11.937 -0.006 1.00 0.00 C ATOM 271 CG LYS A 21 -4.187 -13.155 0.163 1.00 0.00 C ATOM 272 CD LYS A 21 -4.405 -13.485 1.630 1.00 0.00 C ATOM 273 CE LYS A 21 -5.411 -14.612 1.804 1.00 0.00 C ATOM 274 NZ LYS A 21 -4.743 -15.933 1.954 1.00 0.00 N ATOM 0 H LYS A 21 -1.949 -10.778 -2.587 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.551 -11.407 -1.665 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.251 -12.257 0.009 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.435 -11.272 0.846 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.148 -12.972 -0.317 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.737 -14.011 -0.341 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.456 -13.769 2.085 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.757 -12.597 2.155 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.028 -14.416 2.681 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.079 -14.639 0.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.463 -16.675 2.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.174 -16.132 1.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.125 -15.916 2.790 1.00 0.00 H new ATOM 288 N CYS A 22 -4.664 -9.010 -1.080 1.00 0.00 N ATOM 289 CA CYS A 22 -4.752 -7.575 -0.834 1.00 0.00 C ATOM 290 C CYS A 22 -4.219 -7.229 0.552 1.00 0.00 C ATOM 291 O CYS A 22 -4.006 -8.112 1.383 1.00 0.00 O ATOM 292 CB CYS A 22 -6.201 -7.101 -0.971 1.00 0.00 C ATOM 293 SG CYS A 22 -6.966 -7.503 -2.574 1.00 0.00 S ATOM 0 H CYS A 22 -5.555 -9.456 -1.298 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.139 -7.064 -1.577 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.795 -7.549 -0.174 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.234 -6.021 -0.825 1.00 0.00 H new ATOM 0 HG CYS A 22 -8.189 -7.064 -2.593 1.00 0.00 H new ATOM 298 N MET A 23 -4.008 -5.940 0.797 1.00 0.00 N ATOM 299 CA MET A 23 -3.503 -5.483 2.082 1.00 0.00 C ATOM 300 C MET A 23 -3.756 -3.990 2.267 1.00 0.00 C ATOM 301 O MET A 23 -3.387 -3.178 1.417 1.00 0.00 O ATOM 302 CB MET A 23 -2.008 -5.786 2.206 1.00 0.00 C ATOM 303 CG MET A 23 -1.666 -6.698 3.373 1.00 0.00 C ATOM 304 SD MET A 23 -0.323 -7.839 2.995 1.00 0.00 S ATOM 305 CE MET A 23 0.395 -8.071 4.619 1.00 0.00 C ATOM 0 H MET A 23 -4.179 -5.195 0.121 1.00 0.00 H new ATOM 0 HA MET A 23 -4.037 -6.020 2.866 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.662 -6.248 1.281 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.464 -4.848 2.317 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.389 -6.090 4.234 1.00 0.00 H new ATOM 0 HG3 MET A 23 -2.552 -7.267 3.656 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.380 -8.527 4.520 1.00 0.00 H new ATOM 0 HE2 MET A 23 0.491 -7.106 5.116 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.248 -8.722 5.212 1.00 0.00 H new ATOM 315 N ASP A 24 -4.386 -3.636 3.381 1.00 0.00 N ATOM 316 CA ASP A 24 -4.689 -2.240 3.677 1.00 0.00 C ATOM 317 C ASP A 24 -3.411 -1.413 3.764 1.00 0.00 C ATOM 318 O ASP A 24 -2.353 -1.923 4.134 1.00 0.00 O ATOM 319 CB ASP A 24 -5.470 -2.133 4.989 1.00 0.00 C ATOM 320 CG ASP A 24 -6.418 -0.950 5.001 1.00 0.00 C ATOM 321 OD1 ASP A 24 -6.094 0.077 4.367 1.00 0.00 O ATOM 322 OD2 ASP A 24 -7.484 -1.051 5.643 1.00 0.00 O ATOM 0 H ASP A 24 -4.697 -4.296 4.094 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.300 -1.847 2.865 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.036 -3.051 5.148 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.770 -2.043 5.819 1.00 0.00 H new ATOM 327 N CYS A 25 -3.515 -0.135 3.419 1.00 0.00 N ATOM 328 CA CYS A 25 -2.367 0.765 3.457 1.00 0.00 C ATOM 329 C CYS A 25 -1.732 0.783 4.846 1.00 0.00 C ATOM 330 O CYS A 25 -0.531 1.019 4.986 1.00 0.00 O ATOM 331 CB CYS A 25 -2.789 2.180 3.055 1.00 0.00 C ATOM 332 SG CYS A 25 -1.793 2.898 1.709 1.00 0.00 S ATOM 0 H CYS A 25 -4.383 0.302 3.109 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.626 0.399 2.746 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.835 2.163 2.749 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.723 2.829 3.928 1.00 0.00 H new ATOM 337 N ALA A 26 -2.545 0.534 5.867 1.00 0.00 N ATOM 338 CA ALA A 26 -2.061 0.522 7.243 1.00 0.00 C ATOM 339 C ALA A 26 -1.557 -0.863 7.651 1.00 0.00 C ATOM 340 O ALA A 26 -1.102 -1.056 8.779 1.00 0.00 O ATOM 341 CB ALA A 26 -3.159 0.982 8.189 1.00 0.00 C ATOM 0 H ALA A 26 -3.541 0.338 5.768 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.220 1.213 7.306 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.786 0.969 9.213 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.464 1.995 7.927 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.015 0.312 8.106 1.00 0.00 H new ATOM 347 N SER A 27 -1.640 -1.825 6.736 1.00 0.00 N ATOM 348 CA SER A 27 -1.190 -3.183 7.014 1.00 0.00 C ATOM 349 C SER A 27 0.317 -3.228 7.262 1.00 0.00 C ATOM 350 O SER A 27 0.836 -4.207 7.799 1.00 0.00 O ATOM 351 CB SER A 27 -1.556 -4.114 5.858 1.00 0.00 C ATOM 352 OG SER A 27 -1.773 -5.437 6.316 1.00 0.00 O ATOM 0 H SER A 27 -2.014 -1.688 5.797 1.00 0.00 H new ATOM 0 HA SER A 27 -1.695 -3.521 7.919 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.454 -3.746 5.361 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.757 -4.109 5.117 1.00 0.00 H new ATOM 0 HG SER A 27 -2.611 -5.780 5.940 1.00 0.00 H new ATOM 358 N CYS A 28 1.017 -2.168 6.865 1.00 0.00 N ATOM 359 CA CYS A 28 2.459 -2.092 7.042 1.00 0.00 C ATOM 360 C CYS A 28 2.814 -1.582 8.437 1.00 0.00 C ATOM 361 O CYS A 28 3.573 -0.623 8.586 1.00 0.00 O ATOM 362 CB CYS A 28 3.076 -1.183 5.977 1.00 0.00 C ATOM 363 SG CYS A 28 3.639 -2.064 4.485 1.00 0.00 S ATOM 0 H CYS A 28 0.605 -1.349 6.418 1.00 0.00 H new ATOM 0 HA CYS A 28 2.867 -3.097 6.932 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.342 -0.431 5.687 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.922 -0.652 6.413 1.00 0.00 H new ATOM 368 N ARG A 29 2.260 -2.229 9.456 1.00 0.00 N ATOM 369 CA ARG A 29 2.518 -1.844 10.838 1.00 0.00 C ATOM 370 C ARG A 29 3.625 -2.702 11.443 1.00 0.00 C ATOM 371 O ARG A 29 3.541 -3.118 12.598 1.00 0.00 O ATOM 372 CB ARG A 29 1.241 -1.975 11.671 1.00 0.00 C ATOM 373 CG ARG A 29 1.034 -0.832 12.652 1.00 0.00 C ATOM 374 CD ARG A 29 -0.025 -1.173 13.688 1.00 0.00 C ATOM 375 NE ARG A 29 0.498 -2.037 14.743 1.00 0.00 N ATOM 376 CZ ARG A 29 -0.267 -2.674 15.627 1.00 0.00 C ATOM 377 NH1 ARG A 29 -1.588 -2.544 15.587 1.00 0.00 N ATOM 378 NH2 ARG A 29 0.289 -3.441 16.554 1.00 0.00 N ATOM 0 H ARG A 29 1.629 -3.023 9.351 1.00 0.00 H new ATOM 0 HA ARG A 29 2.844 -0.804 10.846 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.383 -2.027 11.000 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.272 -2.915 12.222 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.975 -0.606 13.153 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.738 0.066 12.109 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.409 -0.253 14.130 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.865 -1.666 13.199 1.00 0.00 H new ATOM 0 HE ARG A 29 1.509 -2.160 14.806 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.021 -1.954 14.877 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.170 -3.034 16.267 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.303 -3.543 16.590 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.297 -3.929 17.231 1.00 0.00 H new ATOM 392 N ALA A 30 4.661 -2.966 10.653 1.00 0.00 N ATOM 393 CA ALA A 30 5.783 -3.775 11.110 1.00 0.00 C ATOM 394 C ALA A 30 6.932 -3.744 10.108 1.00 0.00 C ATOM 395 O ALA A 30 8.091 -3.570 10.484 1.00 0.00 O ATOM 396 CB ALA A 30 5.332 -5.207 11.355 1.00 0.00 C ATOM 0 H ALA A 30 4.746 -2.631 9.693 1.00 0.00 H new ATOM 0 HA ALA A 30 6.145 -3.352 12.047 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.179 -5.802 11.696 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.551 -5.218 12.116 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.942 -5.629 10.429 1.00 0.00 H new ATOM 402 N ARG A 31 6.605 -3.916 8.830 1.00 0.00 N ATOM 403 CA ARG A 31 7.613 -3.908 7.777 1.00 0.00 C ATOM 404 C ARG A 31 7.145 -3.086 6.578 1.00 0.00 C ATOM 405 O ARG A 31 6.552 -3.621 5.642 1.00 0.00 O ATOM 406 CB ARG A 31 7.932 -5.340 7.338 1.00 0.00 C ATOM 407 CG ARG A 31 9.235 -5.876 7.909 1.00 0.00 C ATOM 408 CD ARG A 31 9.036 -6.458 9.298 1.00 0.00 C ATOM 409 NE ARG A 31 10.305 -6.677 9.988 1.00 0.00 N ATOM 410 CZ ARG A 31 11.059 -5.696 10.482 1.00 0.00 C ATOM 411 NH1 ARG A 31 10.675 -4.432 10.364 1.00 0.00 N ATOM 412 NH2 ARG A 31 12.200 -5.982 11.095 1.00 0.00 N ATOM 0 H ARG A 31 5.651 -4.062 8.500 1.00 0.00 H new ATOM 0 HA ARG A 31 8.517 -3.448 8.177 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.115 -5.995 7.642 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.980 -5.375 6.250 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.636 -6.643 7.246 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.972 -5.074 7.951 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.415 -5.784 9.888 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.498 -7.403 9.221 1.00 0.00 H new ATOM 0 HE ARG A 31 10.633 -7.637 10.098 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.799 -4.207 9.893 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.256 -3.685 10.744 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.500 -6.953 11.188 1.00 0.00 H new ATOM 0 HH22 ARG A 31 12.778 -5.231 11.473 1.00 0.00 H new ATOM 426 N PRO A 32 7.410 -1.769 6.591 1.00 0.00 N ATOM 427 CA PRO A 32 7.015 -0.874 5.500 1.00 0.00 C ATOM 428 C PRO A 32 7.921 -1.009 4.281 1.00 0.00 C ATOM 429 O PRO A 32 8.558 -0.044 3.856 1.00 0.00 O ATOM 430 CB PRO A 32 7.155 0.513 6.124 1.00 0.00 C ATOM 431 CG PRO A 32 8.234 0.359 7.139 1.00 0.00 C ATOM 432 CD PRO A 32 8.114 -1.046 7.669 1.00 0.00 C ATOM 0 HA PRO A 32 6.014 -1.093 5.129 1.00 0.00 H new ATOM 0 HB2 PRO A 32 7.418 1.260 5.375 1.00 0.00 H new ATOM 0 HB3 PRO A 32 6.221 0.837 6.584 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.215 0.524 6.693 1.00 0.00 H new ATOM 0 HG3 PRO A 32 8.121 1.089 7.941 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.092 -1.482 7.871 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.553 -1.075 8.603 1.00 0.00 H new ATOM 440 N HIS A 33 7.976 -2.214 3.722 1.00 0.00 N ATOM 441 CA HIS A 33 8.804 -2.476 2.551 1.00 0.00 C ATOM 442 C HIS A 33 8.412 -3.797 1.893 1.00 0.00 C ATOM 443 O HIS A 33 9.231 -4.708 1.761 1.00 0.00 O ATOM 444 CB HIS A 33 10.286 -2.493 2.943 1.00 0.00 C ATOM 445 CG HIS A 33 11.039 -1.284 2.481 1.00 0.00 C ATOM 446 ND1 HIS A 33 11.685 -0.423 3.343 1.00 0.00 N ATOM 447 CD2 HIS A 33 11.247 -0.792 1.236 1.00 0.00 C ATOM 448 CE1 HIS A 33 12.258 0.545 2.650 1.00 0.00 C ATOM 449 NE2 HIS A 33 12.007 0.344 1.369 1.00 0.00 N ATOM 0 H HIS A 33 7.457 -3.024 4.061 1.00 0.00 H new ATOM 0 HA HIS A 33 8.641 -1.676 1.829 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.366 -2.569 4.027 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.754 -3.384 2.526 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.883 -1.215 0.311 1.00 0.00 H new ATOM 0 HE1 HIS A 33 12.833 1.361 3.061 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.326 0.937 0.603 1.00 0.00 H new ATOM 458 N SER A 34 7.152 -3.893 1.479 1.00 0.00 N ATOM 459 CA SER A 34 6.647 -5.088 0.835 1.00 0.00 C ATOM 460 C SER A 34 6.058 -4.754 -0.532 1.00 0.00 C ATOM 461 O SER A 34 6.319 -3.686 -1.087 1.00 0.00 O ATOM 462 CB SER A 34 5.591 -5.761 1.719 1.00 0.00 C ATOM 463 OG SER A 34 5.937 -7.109 1.989 1.00 0.00 O ATOM 0 H SER A 34 6.462 -3.149 1.582 1.00 0.00 H new ATOM 0 HA SER A 34 7.477 -5.780 0.692 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.493 -5.213 2.656 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.620 -5.723 1.225 1.00 0.00 H new ATOM 0 HG SER A 34 5.249 -7.516 2.556 1.00 0.00 H new ATOM 469 N ASP A 35 5.264 -5.672 -1.065 1.00 0.00 N ATOM 470 CA ASP A 35 4.637 -5.478 -2.364 1.00 0.00 C ATOM 471 C ASP A 35 3.479 -4.492 -2.266 1.00 0.00 C ATOM 472 O ASP A 35 3.431 -3.503 -2.998 1.00 0.00 O ATOM 473 CB ASP A 35 4.140 -6.815 -2.919 1.00 0.00 C ATOM 474 CG ASP A 35 4.226 -6.882 -4.431 1.00 0.00 C ATOM 475 OD1 ASP A 35 3.629 -6.011 -5.099 1.00 0.00 O ATOM 476 OD2 ASP A 35 4.889 -7.805 -4.948 1.00 0.00 O ATOM 0 H ASP A 35 5.039 -6.560 -0.617 1.00 0.00 H new ATOM 0 HA ASP A 35 5.384 -5.067 -3.043 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.728 -7.625 -2.488 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.107 -6.972 -2.609 1.00 0.00 H new ATOM 481 N PHE A 36 2.549 -4.767 -1.359 1.00 0.00 N ATOM 482 CA PHE A 36 1.392 -3.901 -1.166 1.00 0.00 C ATOM 483 C PHE A 36 1.821 -2.519 -0.684 1.00 0.00 C ATOM 484 O PHE A 36 1.135 -1.526 -0.928 1.00 0.00 O ATOM 485 CB PHE A 36 0.415 -4.527 -0.168 1.00 0.00 C ATOM 486 CG PHE A 36 0.993 -4.715 1.207 1.00 0.00 C ATOM 487 CD1 PHE A 36 1.747 -5.837 1.509 1.00 0.00 C ATOM 488 CD2 PHE A 36 0.778 -3.770 2.196 1.00 0.00 C ATOM 489 CE1 PHE A 36 2.278 -6.014 2.772 1.00 0.00 C ATOM 490 CE2 PHE A 36 1.307 -3.941 3.462 1.00 0.00 C ATOM 491 CZ PHE A 36 2.057 -5.064 3.750 1.00 0.00 C ATOM 0 H PHE A 36 2.573 -5.582 -0.746 1.00 0.00 H new ATOM 0 HA PHE A 36 0.890 -3.790 -2.127 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.471 -3.897 -0.097 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.089 -5.494 -0.551 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.922 -6.583 0.748 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.191 -2.890 1.976 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.865 -6.893 2.994 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.134 -3.197 4.225 1.00 0.00 H new ATOM 0 HZ PHE A 36 2.470 -5.199 4.739 1.00 0.00 H new ATOM 501 N CYS A 37 2.962 -2.461 -0.006 1.00 0.00 N ATOM 502 CA CYS A 37 3.483 -1.198 0.503 1.00 0.00 C ATOM 503 C CYS A 37 4.150 -0.401 -0.614 1.00 0.00 C ATOM 504 O CYS A 37 4.138 0.829 -0.605 1.00 0.00 O ATOM 505 CB CYS A 37 4.480 -1.451 1.636 1.00 0.00 C ATOM 506 SG CYS A 37 4.086 -0.573 3.182 1.00 0.00 S ATOM 0 H CYS A 37 3.543 -3.273 0.204 1.00 0.00 H new ATOM 0 HA CYS A 37 2.647 -0.616 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.520 -2.521 1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.474 -1.152 1.304 1.00 0.00 H new ATOM 511 N LEU A 38 4.730 -1.113 -1.576 1.00 0.00 N ATOM 512 CA LEU A 38 5.400 -0.473 -2.701 1.00 0.00 C ATOM 513 C LEU A 38 4.424 0.383 -3.501 1.00 0.00 C ATOM 514 O LEU A 38 4.804 1.403 -4.075 1.00 0.00 O ATOM 515 CB LEU A 38 6.034 -1.528 -3.610 1.00 0.00 C ATOM 516 CG LEU A 38 6.932 -0.974 -4.717 1.00 0.00 C ATOM 517 CD1 LEU A 38 8.077 -1.931 -5.005 1.00 0.00 C ATOM 518 CD2 LEU A 38 6.123 -0.712 -5.978 1.00 0.00 C ATOM 0 H LEU A 38 4.749 -2.133 -1.598 1.00 0.00 H new ATOM 0 HA LEU A 38 6.182 0.175 -2.305 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.621 -2.210 -2.995 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.239 -2.116 -4.068 1.00 0.00 H new ATOM 0 HG LEU A 38 7.354 -0.028 -4.377 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.705 -1.520 -5.795 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.673 -2.068 -4.102 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.676 -2.893 -5.324 1.00 0.00 H new ATOM 0 HD21 LEU A 38 6.778 -0.318 -6.755 1.00 0.00 H new ATOM 0 HD22 LEU A 38 5.672 -1.643 -6.321 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.338 0.013 -5.763 1.00 0.00 H new ATOM 530 N GLY A 39 3.164 -0.038 -3.529 1.00 0.00 N ATOM 531 CA GLY A 39 2.152 0.703 -4.258 1.00 0.00 C ATOM 532 C GLY A 39 1.328 1.598 -3.355 1.00 0.00 C ATOM 533 O GLY A 39 0.831 2.638 -3.786 1.00 0.00 O ATOM 0 H GLY A 39 2.826 -0.878 -3.060 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.632 1.310 -5.026 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.492 0.003 -4.771 1.00 0.00 H new ATOM 537 N CYS A 40 1.185 1.192 -2.098 1.00 0.00 N ATOM 538 CA CYS A 40 0.416 1.963 -1.127 1.00 0.00 C ATOM 539 C CYS A 40 1.327 2.855 -0.287 1.00 0.00 C ATOM 540 O CYS A 40 0.965 3.262 0.816 1.00 0.00 O ATOM 541 CB CYS A 40 -0.378 1.026 -0.215 1.00 0.00 C ATOM 542 SG CYS A 40 -2.063 1.607 0.166 1.00 0.00 S ATOM 0 H CYS A 40 1.592 0.333 -1.727 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.276 2.600 -1.677 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.442 0.045 -0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.169 0.896 0.719 1.00 0.00 H new ATOM 547 N ALA A 41 2.511 3.154 -0.813 1.00 0.00 N ATOM 548 CA ALA A 41 3.468 3.992 -0.108 1.00 0.00 C ATOM 549 C ALA A 41 3.050 5.458 -0.142 1.00 0.00 C ATOM 550 O ALA A 41 3.279 6.202 0.812 1.00 0.00 O ATOM 551 CB ALA A 41 4.857 3.823 -0.705 1.00 0.00 C ATOM 0 H ALA A 41 2.828 2.827 -1.726 1.00 0.00 H new ATOM 0 HA ALA A 41 3.490 3.674 0.934 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.563 4.456 -0.168 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.166 2.781 -0.619 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.839 4.111 -1.756 1.00 0.00 H new