USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=6 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 Single : A 13 SER OG : rot 180:sc= 0.0216 USER MOD Single : A 14 SER OG : rot 18:sc= -0.35 USER MOD Single : A 16 SER OG : rot 74:sc= 0.0027 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -57:sc= 0.0153 USER MOD Single : A 33 HIS : no HD1:sc= -0.321 K(o=-0.32,f=-1.1) USER MOD Single : A 34 SER OG : rot -8:sc= 0.995 USER MOD ----------------------------------------------------------------- ATOM 149 N GLY A 12 -7.943 2.531 -1.186 1.00 0.00 N ATOM 150 CA GLY A 12 -7.157 2.721 0.020 1.00 0.00 C ATOM 151 C GLY A 12 -6.180 1.587 0.260 1.00 0.00 C ATOM 152 O GLY A 12 -5.031 1.817 0.640 1.00 0.00 O ATOM 0 HA2 GLY A 12 -6.608 3.660 -0.052 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.826 2.807 0.876 1.00 0.00 H new ATOM 156 N SER A 13 -6.636 0.358 0.037 1.00 0.00 N ATOM 157 CA SER A 13 -5.795 -0.817 0.230 1.00 0.00 C ATOM 158 C SER A 13 -4.880 -1.035 -0.972 1.00 0.00 C ATOM 159 O SER A 13 -4.858 -0.228 -1.900 1.00 0.00 O ATOM 160 CB SER A 13 -6.663 -2.056 0.461 1.00 0.00 C ATOM 161 OG SER A 13 -7.713 -2.127 -0.488 1.00 0.00 O ATOM 0 H SER A 13 -7.584 0.151 -0.278 1.00 0.00 H new ATOM 0 HA SER A 13 -5.173 -0.650 1.109 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.047 -2.953 0.394 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.080 -2.029 1.468 1.00 0.00 H new ATOM 0 HG SER A 13 -8.252 -2.928 -0.320 1.00 0.00 H new ATOM 167 N SER A 14 -4.129 -2.132 -0.949 1.00 0.00 N ATOM 168 CA SER A 14 -3.219 -2.456 -2.035 1.00 0.00 C ATOM 169 C SER A 14 -3.013 -3.964 -2.144 1.00 0.00 C ATOM 170 O SER A 14 -2.955 -4.668 -1.136 1.00 0.00 O ATOM 171 CB SER A 14 -1.875 -1.753 -1.833 1.00 0.00 C ATOM 172 OG SER A 14 -1.945 -0.395 -2.230 1.00 0.00 O ATOM 0 H SER A 14 -4.135 -2.811 -0.187 1.00 0.00 H new ATOM 0 HA SER A 14 -3.665 -2.104 -2.965 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.583 -1.814 -0.785 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.104 -2.264 -2.409 1.00 0.00 H new ATOM 0 HG SER A 14 -2.883 -0.116 -2.278 1.00 0.00 H new ATOM 178 N TRP A 15 -2.903 -4.451 -3.375 1.00 0.00 N ATOM 179 CA TRP A 15 -2.703 -5.874 -3.625 1.00 0.00 C ATOM 180 C TRP A 15 -1.238 -6.255 -3.415 1.00 0.00 C ATOM 181 O TRP A 15 -0.364 -5.389 -3.354 1.00 0.00 O ATOM 182 CB TRP A 15 -3.164 -6.219 -5.050 1.00 0.00 C ATOM 183 CG TRP A 15 -2.507 -7.433 -5.636 1.00 0.00 C ATOM 184 CD1 TRP A 15 -1.421 -7.456 -6.463 1.00 0.00 C ATOM 185 CD2 TRP A 15 -2.895 -8.799 -5.444 1.00 0.00 C ATOM 186 NE1 TRP A 15 -1.109 -8.752 -6.796 1.00 0.00 N ATOM 187 CE2 TRP A 15 -2.000 -9.594 -6.183 1.00 0.00 C ATOM 188 CE3 TRP A 15 -3.911 -9.427 -4.719 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -2.090 -10.982 -6.217 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -4.000 -10.805 -4.753 1.00 0.00 C ATOM 191 CH2 TRP A 15 -3.094 -11.570 -5.497 1.00 0.00 C ATOM 0 H TRP A 15 -2.949 -3.879 -4.218 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.300 -6.449 -2.917 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.243 -6.373 -5.043 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.968 -5.366 -5.699 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.885 -6.583 -6.805 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.340 -9.040 -7.401 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.615 -8.845 -4.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.393 -11.574 -6.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.782 -11.301 -4.196 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.189 -12.646 -5.503 1.00 0.00 H new ATOM 202 N SER A 16 -0.975 -7.555 -3.305 1.00 0.00 N ATOM 203 CA SER A 16 0.377 -8.045 -3.104 1.00 0.00 C ATOM 204 C SER A 16 0.640 -9.281 -3.958 1.00 0.00 C ATOM 205 O SER A 16 -0.097 -10.266 -3.887 1.00 0.00 O ATOM 206 CB SER A 16 0.613 -8.369 -1.628 1.00 0.00 C ATOM 207 OG SER A 16 -0.208 -7.573 -0.792 1.00 0.00 O ATOM 0 H SER A 16 -1.685 -8.286 -3.352 1.00 0.00 H new ATOM 0 HA SER A 16 1.069 -7.261 -3.410 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.407 -9.424 -1.447 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.661 -8.202 -1.379 1.00 0.00 H new ATOM 0 HG SER A 16 -1.132 -7.895 -0.839 1.00 0.00 H new ATOM 213 N ALA A 17 1.694 -9.224 -4.764 1.00 0.00 N ATOM 214 CA ALA A 17 2.056 -10.337 -5.632 1.00 0.00 C ATOM 215 C ALA A 17 3.078 -11.252 -4.963 1.00 0.00 C ATOM 216 O ALA A 17 3.224 -12.414 -5.343 1.00 0.00 O ATOM 217 CB ALA A 17 2.594 -9.818 -6.956 1.00 0.00 C ATOM 0 H ALA A 17 2.314 -8.417 -4.834 1.00 0.00 H new ATOM 0 HA ALA A 17 1.157 -10.924 -5.821 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.861 -10.660 -7.595 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.830 -9.216 -7.448 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.477 -9.206 -6.775 1.00 0.00 H new ATOM 223 N ASP A 18 3.785 -10.722 -3.968 1.00 0.00 N ATOM 224 CA ASP A 18 4.794 -11.495 -3.250 1.00 0.00 C ATOM 225 C ASP A 18 4.204 -12.788 -2.694 1.00 0.00 C ATOM 226 O ASP A 18 4.895 -13.801 -2.589 1.00 0.00 O ATOM 227 CB ASP A 18 5.390 -10.662 -2.113 1.00 0.00 C ATOM 228 CG ASP A 18 6.814 -11.066 -1.787 1.00 0.00 C ATOM 229 OD1 ASP A 18 7.014 -12.203 -1.308 1.00 0.00 O ATOM 230 OD2 ASP A 18 7.730 -10.246 -2.008 1.00 0.00 O ATOM 0 H ASP A 18 3.678 -9.762 -3.641 1.00 0.00 H new ATOM 0 HA ASP A 18 5.583 -11.755 -3.956 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.368 -9.608 -2.388 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.771 -10.772 -1.223 1.00 0.00 H new ATOM 235 N LEU A 19 2.923 -12.747 -2.342 1.00 0.00 N ATOM 236 CA LEU A 19 2.243 -13.919 -1.800 1.00 0.00 C ATOM 237 C LEU A 19 0.773 -13.942 -2.207 1.00 0.00 C ATOM 238 O LEU A 19 -0.048 -14.598 -1.567 1.00 0.00 O ATOM 239 CB LEU A 19 2.359 -13.948 -0.274 1.00 0.00 C ATOM 240 CG LEU A 19 2.272 -12.579 0.410 1.00 0.00 C ATOM 241 CD1 LEU A 19 1.106 -12.539 1.386 1.00 0.00 C ATOM 242 CD2 LEU A 19 3.576 -12.253 1.123 1.00 0.00 C ATOM 0 H LEU A 19 2.336 -11.917 -2.422 1.00 0.00 H new ATOM 0 HA LEU A 19 2.728 -14.804 -2.213 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.570 -14.586 0.123 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.308 -14.411 -0.006 1.00 0.00 H new ATOM 0 HG LEU A 19 2.102 -11.824 -0.358 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.062 -11.559 1.861 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.176 -12.724 0.849 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.243 -13.306 2.149 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.495 -11.277 1.602 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.778 -13.013 1.878 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.391 -12.235 0.400 1.00 0.00 H new ATOM 254 N ASP A 20 0.448 -13.222 -3.279 1.00 0.00 N ATOM 255 CA ASP A 20 -0.924 -13.157 -3.781 1.00 0.00 C ATOM 256 C ASP A 20 -1.923 -12.956 -2.644 1.00 0.00 C ATOM 257 O ASP A 20 -2.542 -13.910 -2.173 1.00 0.00 O ATOM 258 CB ASP A 20 -1.265 -14.431 -4.555 1.00 0.00 C ATOM 259 CG ASP A 20 -0.814 -14.368 -6.001 1.00 0.00 C ATOM 260 OD1 ASP A 20 0.396 -14.161 -6.236 1.00 0.00 O ATOM 261 OD2 ASP A 20 -1.668 -14.526 -6.897 1.00 0.00 O ATOM 0 H ASP A 20 1.118 -12.674 -3.818 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.994 -12.299 -4.450 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.795 -15.285 -4.068 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.342 -14.597 -4.520 1.00 0.00 H new ATOM 266 N LYS A 21 -2.075 -11.710 -2.210 1.00 0.00 N ATOM 267 CA LYS A 21 -2.997 -11.384 -1.132 1.00 0.00 C ATOM 268 C LYS A 21 -3.098 -9.873 -0.945 1.00 0.00 C ATOM 269 O LYS A 21 -2.097 -9.161 -1.019 1.00 0.00 O ATOM 270 CB LYS A 21 -2.545 -12.045 0.171 1.00 0.00 C ATOM 271 CG LYS A 21 -3.673 -12.718 0.934 1.00 0.00 C ATOM 272 CD LYS A 21 -3.641 -12.361 2.412 1.00 0.00 C ATOM 273 CE LYS A 21 -4.369 -13.397 3.253 1.00 0.00 C ATOM 274 NZ LYS A 21 -4.337 -13.059 4.702 1.00 0.00 N ATOM 0 H LYS A 21 -1.570 -10.909 -2.590 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.982 -11.766 -1.399 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.777 -12.785 -0.054 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.084 -11.292 0.810 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.630 -12.419 0.508 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.597 -13.799 0.819 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.606 -12.282 2.746 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.099 -11.383 2.561 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.404 -13.472 2.921 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.913 -14.375 3.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.844 -13.790 5.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.350 -13.013 5.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.795 -12.137 4.854 1.00 0.00 H new ATOM 288 N CYS A 22 -4.312 -9.391 -0.703 1.00 0.00 N ATOM 289 CA CYS A 22 -4.542 -7.965 -0.506 1.00 0.00 C ATOM 290 C CYS A 22 -4.123 -7.536 0.897 1.00 0.00 C ATOM 291 O CYS A 22 -3.997 -8.366 1.797 1.00 0.00 O ATOM 292 CB CYS A 22 -6.015 -7.627 -0.737 1.00 0.00 C ATOM 293 SG CYS A 22 -6.299 -5.955 -1.403 1.00 0.00 S ATOM 0 H CYS A 22 -5.152 -9.967 -0.639 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.935 -7.421 -1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.441 -8.358 -1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.552 -7.727 0.206 1.00 0.00 H new ATOM 0 HG CYS A 22 -7.574 -5.764 -1.566 1.00 0.00 H new ATOM 298 N MET A 23 -3.910 -6.237 1.076 1.00 0.00 N ATOM 299 CA MET A 23 -3.507 -5.702 2.369 1.00 0.00 C ATOM 300 C MET A 23 -3.665 -4.186 2.410 1.00 0.00 C ATOM 301 O MET A 23 -3.115 -3.471 1.572 1.00 0.00 O ATOM 302 CB MET A 23 -2.058 -6.089 2.676 1.00 0.00 C ATOM 303 CG MET A 23 -1.902 -6.897 3.956 1.00 0.00 C ATOM 304 SD MET A 23 -1.062 -8.471 3.690 1.00 0.00 S ATOM 305 CE MET A 23 -0.256 -8.697 5.273 1.00 0.00 C ATOM 0 H MET A 23 -4.010 -5.536 0.342 1.00 0.00 H new ATOM 0 HA MET A 23 -4.159 -6.133 3.129 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.660 -6.666 1.841 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.457 -5.183 2.753 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.343 -6.310 4.685 1.00 0.00 H new ATOM 0 HG3 MET A 23 -2.887 -7.084 4.385 1.00 0.00 H new ATOM 0 HE1 MET A 23 0.306 -9.631 5.265 1.00 0.00 H new ATOM 0 HE2 MET A 23 0.425 -7.866 5.457 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.007 -8.732 6.062 1.00 0.00 H new ATOM 315 N ASP A 24 -4.420 -3.701 3.392 1.00 0.00 N ATOM 316 CA ASP A 24 -4.648 -2.271 3.544 1.00 0.00 C ATOM 317 C ASP A 24 -3.340 -1.540 3.828 1.00 0.00 C ATOM 318 O ASP A 24 -2.327 -2.163 4.147 1.00 0.00 O ATOM 319 CB ASP A 24 -5.649 -2.009 4.672 1.00 0.00 C ATOM 320 CG ASP A 24 -6.442 -0.735 4.459 1.00 0.00 C ATOM 321 OD1 ASP A 24 -6.510 -0.265 3.304 1.00 0.00 O ATOM 322 OD2 ASP A 24 -6.995 -0.207 5.447 1.00 0.00 O ATOM 0 H ASP A 24 -4.883 -4.279 4.093 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.060 -1.892 2.609 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.336 -2.852 4.748 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.115 -1.947 5.620 1.00 0.00 H new ATOM 327 N CYS A 25 -3.367 -0.217 3.708 1.00 0.00 N ATOM 328 CA CYS A 25 -2.180 0.596 3.950 1.00 0.00 C ATOM 329 C CYS A 25 -1.943 0.787 5.445 1.00 0.00 C ATOM 330 O CYS A 25 -0.809 0.988 5.882 1.00 0.00 O ATOM 331 CB CYS A 25 -2.321 1.957 3.265 1.00 0.00 C ATOM 332 SG CYS A 25 -0.856 2.460 2.305 1.00 0.00 S ATOM 0 H CYS A 25 -4.197 0.315 3.445 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.321 0.072 3.531 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.186 1.930 2.602 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.524 2.714 4.023 1.00 0.00 H new ATOM 337 N ALA A 26 -3.017 0.723 6.227 1.00 0.00 N ATOM 338 CA ALA A 26 -2.920 0.889 7.673 1.00 0.00 C ATOM 339 C ALA A 26 -1.960 -0.126 8.283 1.00 0.00 C ATOM 340 O ALA A 26 -1.314 0.146 9.295 1.00 0.00 O ATOM 341 CB ALA A 26 -4.297 0.766 8.310 1.00 0.00 C ATOM 0 H ALA A 26 -3.963 0.558 5.884 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.525 1.885 7.873 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.211 0.892 9.389 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.955 1.536 7.906 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.713 -0.218 8.091 1.00 0.00 H new ATOM 347 N SER A 27 -1.871 -1.298 7.662 1.00 0.00 N ATOM 348 CA SER A 27 -0.993 -2.353 8.142 1.00 0.00 C ATOM 349 C SER A 27 0.389 -2.250 7.504 1.00 0.00 C ATOM 350 O SER A 27 0.947 -3.248 7.044 1.00 0.00 O ATOM 351 CB SER A 27 -1.606 -3.725 7.850 1.00 0.00 C ATOM 352 OG SER A 27 -1.027 -4.725 8.670 1.00 0.00 O ATOM 0 H SER A 27 -2.399 -1.539 6.823 1.00 0.00 H new ATOM 0 HA SER A 27 -0.880 -2.235 9.220 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.682 -3.690 8.019 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.456 -3.978 6.801 1.00 0.00 H new ATOM 0 HG SER A 27 -0.056 -4.736 8.536 1.00 0.00 H new ATOM 358 N CYS A 28 0.938 -1.040 7.479 1.00 0.00 N ATOM 359 CA CYS A 28 2.251 -0.809 6.898 1.00 0.00 C ATOM 360 C CYS A 28 2.835 0.513 7.386 1.00 0.00 C ATOM 361 O CYS A 28 3.459 1.248 6.621 1.00 0.00 O ATOM 362 CB CYS A 28 2.158 -0.809 5.374 1.00 0.00 C ATOM 363 SG CYS A 28 3.765 -0.960 4.529 1.00 0.00 S ATOM 0 H CYS A 28 0.491 -0.204 7.856 1.00 0.00 H new ATOM 0 HA CYS A 28 2.913 -1.615 7.215 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.516 -1.632 5.060 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.675 0.113 5.050 1.00 0.00 H new ATOM 368 N ARG A 29 2.628 0.808 8.666 1.00 0.00 N ATOM 369 CA ARG A 29 3.132 2.040 9.258 1.00 0.00 C ATOM 370 C ARG A 29 4.278 1.754 10.223 1.00 0.00 C ATOM 371 O ARG A 29 4.397 2.394 11.267 1.00 0.00 O ATOM 372 CB ARG A 29 2.006 2.775 9.988 1.00 0.00 C ATOM 373 CG ARG A 29 2.172 4.286 9.998 1.00 0.00 C ATOM 374 CD ARG A 29 1.696 4.909 8.696 1.00 0.00 C ATOM 375 NE ARG A 29 2.678 5.838 8.142 1.00 0.00 N ATOM 376 CZ ARG A 29 2.398 6.741 7.206 1.00 0.00 C ATOM 377 NH1 ARG A 29 1.167 6.843 6.718 1.00 0.00 N ATOM 378 NH2 ARG A 29 3.350 7.548 6.757 1.00 0.00 N ATOM 0 H ARG A 29 2.114 0.209 9.312 1.00 0.00 H new ATOM 0 HA ARG A 29 3.510 2.672 8.454 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.055 2.525 9.517 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.956 2.416 11.016 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.611 4.709 10.831 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.220 4.537 10.160 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.493 4.121 7.970 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.757 5.434 8.868 1.00 0.00 H new ATOM 0 HE ARG A 29 3.634 5.792 8.493 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.430 6.227 7.061 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.959 7.537 6.000 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.297 7.476 7.129 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.135 8.240 6.039 1.00 0.00 H new ATOM 392 N ALA A 30 5.121 0.790 9.866 1.00 0.00 N ATOM 393 CA ALA A 30 6.257 0.422 10.702 1.00 0.00 C ATOM 394 C ALA A 30 7.119 -0.638 10.025 1.00 0.00 C ATOM 395 O ALA A 30 8.346 -0.590 10.093 1.00 0.00 O ATOM 396 CB ALA A 30 5.775 -0.076 12.057 1.00 0.00 C ATOM 0 H ALA A 30 5.039 0.250 9.004 1.00 0.00 H new ATOM 0 HA ALA A 30 6.870 1.311 10.849 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.634 -0.347 12.671 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.208 0.712 12.553 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.138 -0.949 11.918 1.00 0.00 H new ATOM 402 N ARG A 31 6.468 -1.597 9.373 1.00 0.00 N ATOM 403 CA ARG A 31 7.177 -2.670 8.685 1.00 0.00 C ATOM 404 C ARG A 31 6.987 -2.570 7.172 1.00 0.00 C ATOM 405 O ARG A 31 6.272 -3.373 6.572 1.00 0.00 O ATOM 406 CB ARG A 31 6.689 -4.032 9.185 1.00 0.00 C ATOM 407 CG ARG A 31 7.035 -4.306 10.639 1.00 0.00 C ATOM 408 CD ARG A 31 6.038 -3.652 11.582 1.00 0.00 C ATOM 409 NE ARG A 31 6.186 -4.132 12.954 1.00 0.00 N ATOM 410 CZ ARG A 31 5.856 -5.361 13.350 1.00 0.00 C ATOM 411 NH1 ARG A 31 5.362 -6.235 12.483 1.00 0.00 N ATOM 412 NH2 ARG A 31 6.023 -5.715 14.617 1.00 0.00 N ATOM 0 H ARG A 31 5.452 -1.653 9.307 1.00 0.00 H new ATOM 0 HA ARG A 31 8.240 -2.569 8.904 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.608 -4.089 9.061 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.123 -4.815 8.563 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.051 -5.382 10.814 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.037 -3.934 10.852 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.173 -2.571 11.560 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.025 -3.854 11.235 1.00 0.00 H new ATOM 0 HE ARG A 31 6.564 -3.489 13.650 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.233 -5.968 11.507 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.111 -7.174 12.792 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.404 -5.047 15.287 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.771 -6.655 14.921 1.00 0.00 H new ATOM 426 N PRO A 32 7.632 -1.577 6.533 1.00 0.00 N ATOM 427 CA PRO A 32 7.531 -1.378 5.084 1.00 0.00 C ATOM 428 C PRO A 32 8.306 -2.433 4.301 1.00 0.00 C ATOM 429 O PRO A 32 9.487 -2.260 4.006 1.00 0.00 O ATOM 430 CB PRO A 32 8.152 0.004 4.876 1.00 0.00 C ATOM 431 CG PRO A 32 9.111 0.160 6.005 1.00 0.00 C ATOM 432 CD PRO A 32 8.507 -0.574 7.171 1.00 0.00 C ATOM 0 HA PRO A 32 6.503 -1.458 4.730 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.659 0.070 3.913 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.393 0.786 4.890 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.086 -0.253 5.748 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.264 1.212 6.244 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.272 -1.044 7.789 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.942 0.097 7.818 1.00 0.00 H new ATOM 440 N HIS A 33 7.628 -3.526 3.966 1.00 0.00 N ATOM 441 CA HIS A 33 8.246 -4.612 3.216 1.00 0.00 C ATOM 442 C HIS A 33 7.181 -5.497 2.574 1.00 0.00 C ATOM 443 O HIS A 33 7.060 -6.678 2.897 1.00 0.00 O ATOM 444 CB HIS A 33 9.147 -5.446 4.132 1.00 0.00 C ATOM 445 CG HIS A 33 10.598 -5.091 4.025 1.00 0.00 C ATOM 446 ND1 HIS A 33 11.231 -4.238 4.904 1.00 0.00 N ATOM 447 CD2 HIS A 33 11.541 -5.480 3.136 1.00 0.00 C ATOM 448 CE1 HIS A 33 12.501 -4.118 4.559 1.00 0.00 C ATOM 449 NE2 HIS A 33 12.715 -4.862 3.490 1.00 0.00 N ATOM 0 H HIS A 33 6.648 -3.683 4.203 1.00 0.00 H new ATOM 0 HA HIS A 33 8.857 -4.178 2.424 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.824 -5.314 5.165 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.020 -6.501 3.891 1.00 0.00 H new ATOM 0 HD2 HIS A 33 11.397 -6.152 2.303 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.239 -3.514 5.066 1.00 0.00 H new ATOM 0 HE2 HIS A 33 13.607 -4.962 3.006 1.00 0.00 H new ATOM 458 N SER A 34 6.412 -4.912 1.662 1.00 0.00 N ATOM 459 CA SER A 34 5.360 -5.637 0.971 1.00 0.00 C ATOM 460 C SER A 34 4.946 -4.904 -0.300 1.00 0.00 C ATOM 461 O SER A 34 4.930 -3.674 -0.345 1.00 0.00 O ATOM 462 CB SER A 34 4.150 -5.821 1.888 1.00 0.00 C ATOM 463 OG SER A 34 4.473 -6.636 3.002 1.00 0.00 O ATOM 0 H SER A 34 6.501 -3.934 1.386 1.00 0.00 H new ATOM 0 HA SER A 34 5.746 -6.618 0.695 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.801 -4.848 2.234 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.331 -6.273 1.328 1.00 0.00 H new ATOM 0 HG SER A 34 5.368 -7.017 2.880 1.00 0.00 H new ATOM 469 N ASP A 35 4.617 -5.670 -1.332 1.00 0.00 N ATOM 470 CA ASP A 35 4.208 -5.099 -2.611 1.00 0.00 C ATOM 471 C ASP A 35 3.041 -4.132 -2.437 1.00 0.00 C ATOM 472 O ASP A 35 2.995 -3.082 -3.078 1.00 0.00 O ATOM 473 CB ASP A 35 3.823 -6.211 -3.589 1.00 0.00 C ATOM 474 CG ASP A 35 3.487 -5.677 -4.968 1.00 0.00 C ATOM 475 OD1 ASP A 35 4.411 -5.555 -5.800 1.00 0.00 O ATOM 476 OD2 ASP A 35 2.300 -5.380 -5.217 1.00 0.00 O ATOM 0 H ASP A 35 4.625 -6.690 -1.309 1.00 0.00 H new ATOM 0 HA ASP A 35 5.054 -4.543 -3.015 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.645 -6.922 -3.668 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.966 -6.757 -3.195 1.00 0.00 H new ATOM 481 N PHE A 36 2.102 -4.488 -1.568 1.00 0.00 N ATOM 482 CA PHE A 36 0.943 -3.639 -1.320 1.00 0.00 C ATOM 483 C PHE A 36 1.363 -2.310 -0.695 1.00 0.00 C ATOM 484 O PHE A 36 0.597 -1.346 -0.693 1.00 0.00 O ATOM 485 CB PHE A 36 -0.071 -4.359 -0.424 1.00 0.00 C ATOM 486 CG PHE A 36 0.342 -4.459 1.019 1.00 0.00 C ATOM 487 CD1 PHE A 36 0.118 -3.406 1.890 1.00 0.00 C ATOM 488 CD2 PHE A 36 0.949 -5.608 1.502 1.00 0.00 C ATOM 489 CE1 PHE A 36 0.491 -3.495 3.218 1.00 0.00 C ATOM 490 CE2 PHE A 36 1.323 -5.702 2.829 1.00 0.00 C ATOM 491 CZ PHE A 36 1.095 -4.645 3.688 1.00 0.00 C ATOM 0 H PHE A 36 2.120 -5.352 -1.027 1.00 0.00 H new ATOM 0 HA PHE A 36 0.468 -3.427 -2.278 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.025 -3.836 -0.482 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.234 -5.364 -0.814 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.354 -2.505 1.527 1.00 0.00 H new ATOM 0 HD2 PHE A 36 1.131 -6.438 0.835 1.00 0.00 H new ATOM 0 HE1 PHE A 36 0.310 -2.667 3.887 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.794 -6.603 3.195 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.388 -4.717 4.725 1.00 0.00 H new ATOM 501 N CYS A 37 2.586 -2.259 -0.171 1.00 0.00 N ATOM 502 CA CYS A 37 3.101 -1.042 0.446 1.00 0.00 C ATOM 503 C CYS A 37 3.755 -0.146 -0.598 1.00 0.00 C ATOM 504 O CYS A 37 3.404 1.027 -0.729 1.00 0.00 O ATOM 505 CB CYS A 37 4.109 -1.382 1.545 1.00 0.00 C ATOM 506 SG CYS A 37 3.383 -2.225 2.988 1.00 0.00 S ATOM 0 H CYS A 37 3.236 -3.045 -0.162 1.00 0.00 H new ATOM 0 HA CYS A 37 2.262 -0.507 0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.890 -2.015 1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.590 -0.462 1.879 1.00 0.00 H new ATOM 511 N LEU A 38 4.704 -0.702 -1.346 1.00 0.00 N ATOM 512 CA LEU A 38 5.394 0.058 -2.381 1.00 0.00 C ATOM 513 C LEU A 38 4.408 0.543 -3.442 1.00 0.00 C ATOM 514 O LEU A 38 4.693 1.483 -4.183 1.00 0.00 O ATOM 515 CB LEU A 38 6.495 -0.784 -3.031 1.00 0.00 C ATOM 516 CG LEU A 38 6.092 -2.215 -3.402 1.00 0.00 C ATOM 517 CD1 LEU A 38 5.961 -2.361 -4.910 1.00 0.00 C ATOM 518 CD2 LEU A 38 7.106 -3.212 -2.856 1.00 0.00 C ATOM 0 H LEU A 38 5.011 -1.671 -1.255 1.00 0.00 H new ATOM 0 HA LEU A 38 5.854 0.926 -1.910 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.835 -0.274 -3.933 1.00 0.00 H new ATOM 0 HB3 LEU A 38 7.345 -0.828 -2.350 1.00 0.00 H new ATOM 0 HG LEU A 38 5.122 -2.426 -2.952 1.00 0.00 H new ATOM 0 HD11 LEU A 38 5.674 -3.384 -5.153 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.199 -1.674 -5.277 1.00 0.00 H new ATOM 0 HD13 LEU A 38 6.916 -2.130 -5.382 1.00 0.00 H new ATOM 0 HD21 LEU A 38 6.805 -4.223 -3.128 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.088 -3.000 -3.278 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.152 -3.127 -1.770 1.00 0.00 H new ATOM 530 N GLY A 39 3.244 -0.101 -3.504 1.00 0.00 N ATOM 531 CA GLY A 39 2.236 0.284 -4.472 1.00 0.00 C ATOM 532 C GLY A 39 1.227 1.259 -3.894 1.00 0.00 C ATOM 533 O GLY A 39 0.698 2.109 -4.608 1.00 0.00 O ATOM 0 H GLY A 39 2.984 -0.881 -2.901 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.720 0.736 -5.338 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.716 -0.606 -4.826 1.00 0.00 H new ATOM 537 N CYS A 40 0.961 1.135 -2.596 1.00 0.00 N ATOM 538 CA CYS A 40 0.010 2.015 -1.926 1.00 0.00 C ATOM 539 C CYS A 40 0.548 3.440 -1.856 1.00 0.00 C ATOM 540 O CYS A 40 -0.193 4.405 -2.046 1.00 0.00 O ATOM 541 CB CYS A 40 -0.290 1.501 -0.517 1.00 0.00 C ATOM 542 SG CYS A 40 -1.522 2.493 0.388 1.00 0.00 S ATOM 0 H CYS A 40 1.390 0.436 -1.990 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.913 2.020 -2.506 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.645 0.473 -0.585 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.637 1.481 0.056 1.00 0.00 H new ATOM 547 N ALA A 41 1.843 3.565 -1.582 1.00 0.00 N ATOM 548 CA ALA A 41 2.481 4.873 -1.487 1.00 0.00 C ATOM 549 C ALA A 41 2.340 5.648 -2.792 1.00 0.00 C ATOM 550 O ALA A 41 2.746 5.175 -3.854 1.00 0.00 O ATOM 551 CB ALA A 41 3.949 4.716 -1.120 1.00 0.00 C ATOM 0 H ALA A 41 2.470 2.777 -1.422 1.00 0.00 H new ATOM 0 HA ALA A 41 1.979 5.440 -0.703 1.00 0.00 H new ATOM 0 HB1 ALA A 41 4.414 5.699 -1.052 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.032 4.208 -0.159 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.455 4.128 -1.886 1.00 0.00 H new