USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 186 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 206 ASN : amide:sc= -4.09! C(o=-5.9!,f=-12!) USER MOD Set 1.2: A 209 ASN :FLIP amide:sc= -2.39! C(o=-15!,f=-5.9!) USER MOD Set 1.3: A 211 THR OG1 : rot -98:sc= 0.736 USER MOD Set 1.4: A 213 SER OG : rot -120:sc= -0.11 USER MOD Set 2.1: A 207 HIS : no HD1:sc= 0.657 K(o=1.4,f=-3.1) USER MOD Set 2.2: A 210 LYS NZ :NH3+ -177:sc= 0.769 (180deg=0) USER MOD Set 3.1: A 194 GLN : amide:sc= -2.09 K(o=-1.8,f=-2.7!) USER MOD Set 3.2: A 204 TYR OH : rot -53:sc= 0.332 USER MOD Single : A 197 THR OG1 : rot -102:sc= 1.75 USER MOD Single : A 203 TYR OH : rot 180:sc= -0.236 USER MOD Single : A 208 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 212 THR OG1 : rot 12:sc= 0.506! USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 24.586 8.326 -6.752 1.00 0.00 N ATOM 176 CA GLY A 191 24.964 8.463 -5.336 1.00 0.00 C ATOM 177 C GLY A 191 24.806 9.917 -4.899 1.00 0.00 C ATOM 178 O GLY A 191 24.993 10.257 -3.731 1.00 0.00 O ATOM 0 HA2 GLY A 191 24.339 7.818 -4.719 1.00 0.00 H new ATOM 0 HA3 GLY A 191 25.995 8.140 -5.192 1.00 0.00 H new ATOM 182 N TRP A 192 24.457 10.768 -5.861 1.00 0.00 N ATOM 183 CA TRP A 192 24.276 12.189 -5.605 1.00 0.00 C ATOM 184 C TRP A 192 23.461 12.818 -6.726 1.00 0.00 C ATOM 185 O TRP A 192 24.018 13.397 -7.657 1.00 0.00 O ATOM 186 CB TRP A 192 25.639 12.882 -5.525 1.00 0.00 C ATOM 187 CG TRP A 192 26.373 12.408 -4.314 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.336 11.458 -4.313 1.00 0.00 C ATOM 189 CD2 TRP A 192 26.227 12.846 -2.936 1.00 0.00 C ATOM 190 NE1 TRP A 192 27.783 11.277 -3.018 1.00 0.00 N ATOM 191 CE2 TRP A 192 27.131 12.112 -2.131 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.405 13.797 -2.308 1.00 0.00 C ATOM 193 CZ2 TRP A 192 27.217 12.313 -0.753 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.488 14.004 -0.920 1.00 0.00 C ATOM 195 CH2 TRP A 192 26.393 13.263 -0.145 1.00 0.00 C ATOM 0 H TRP A 192 24.294 10.493 -6.830 1.00 0.00 H new ATOM 0 HA TRP A 192 23.749 12.311 -4.659 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.220 12.668 -6.422 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.506 13.963 -5.482 1.00 0.00 H new ATOM 0 HD1 TRP A 192 27.697 10.928 -5.182 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.506 10.609 -2.750 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.705 14.373 -2.895 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 27.915 11.739 -0.161 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 24.852 14.738 -0.448 1.00 0.00 H new ATOM 0 HH2 TRP A 192 26.452 13.427 0.921 1.00 0.00 H new ATOM 206 N GLU A 193 22.136 12.708 -6.627 1.00 0.00 N ATOM 207 CA GLU A 193 21.239 13.281 -7.647 1.00 0.00 C ATOM 208 C GLU A 193 20.404 14.405 -7.033 1.00 0.00 C ATOM 209 O GLU A 193 19.674 14.189 -6.064 1.00 0.00 O ATOM 210 CB GLU A 193 20.318 12.195 -8.239 1.00 0.00 C ATOM 211 CG GLU A 193 19.449 12.804 -9.343 1.00 0.00 C ATOM 212 CD GLU A 193 18.564 11.729 -9.965 1.00 0.00 C ATOM 213 OE1 GLU A 193 18.822 10.562 -9.720 1.00 0.00 O ATOM 214 OE2 GLU A 193 17.638 12.090 -10.673 1.00 0.00 O ATOM 0 H GLU A 193 21.658 12.233 -5.861 1.00 0.00 H new ATOM 0 HA GLU A 193 21.848 13.688 -8.454 1.00 0.00 H new ATOM 0 HB2 GLU A 193 20.916 11.377 -8.642 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.687 11.773 -7.457 1.00 0.00 H new ATOM 0 HG2 GLU A 193 18.831 13.602 -8.932 1.00 0.00 H new ATOM 0 HG3 GLU A 193 20.082 13.253 -10.109 1.00 0.00 H new ATOM 221 N GLN A 194 20.524 15.608 -7.597 1.00 0.00 N ATOM 222 CA GLN A 194 19.784 16.766 -7.084 1.00 0.00 C ATOM 223 C GLN A 194 18.304 16.656 -7.419 1.00 0.00 C ATOM 224 O GLN A 194 17.932 16.283 -8.531 1.00 0.00 O ATOM 225 CB GLN A 194 20.369 18.059 -7.668 1.00 0.00 C ATOM 226 CG GLN A 194 19.609 19.282 -7.142 1.00 0.00 C ATOM 227 CD GLN A 194 20.232 20.554 -7.709 1.00 0.00 C ATOM 228 OE1 GLN A 194 21.185 20.484 -8.485 1.00 0.00 O ATOM 229 NE2 GLN A 194 19.745 21.717 -7.373 1.00 0.00 N ATOM 0 H GLN A 194 21.120 15.807 -8.401 1.00 0.00 H new ATOM 0 HA GLN A 194 19.883 16.788 -5.999 1.00 0.00 H new ATOM 0 HB2 GLN A 194 21.424 18.139 -7.404 1.00 0.00 H new ATOM 0 HB3 GLN A 194 20.314 18.030 -8.756 1.00 0.00 H new ATOM 0 HG2 GLN A 194 18.559 19.221 -7.428 1.00 0.00 H new ATOM 0 HG3 GLN A 194 19.642 19.303 -6.053 1.00 0.00 H new ATOM 0 HE21 GLN A 194 18.955 21.773 -6.730 1.00 0.00 H new ATOM 0 HE22 GLN A 194 20.154 22.570 -7.754 1.00 0.00 H new ATOM 238 N ALA A 195 17.464 16.986 -6.443 1.00 0.00 N ATOM 239 CA ALA A 195 16.018 16.920 -6.647 1.00 0.00 C ATOM 240 C ALA A 195 15.272 17.683 -5.554 1.00 0.00 C ATOM 241 O ALA A 195 15.852 18.067 -4.538 1.00 0.00 O ATOM 242 CB ALA A 195 15.552 15.460 -6.680 1.00 0.00 C ATOM 0 H ALA A 195 17.752 17.298 -5.515 1.00 0.00 H new ATOM 0 HA ALA A 195 15.792 17.389 -7.605 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.473 15.426 -6.833 1.00 0.00 H new ATOM 0 HB2 ALA A 195 16.051 14.937 -7.496 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.800 14.977 -5.735 1.00 0.00 H new ATOM 248 N ILE A 196 13.983 17.925 -5.794 1.00 0.00 N ATOM 249 CA ILE A 196 13.146 18.672 -4.851 1.00 0.00 C ATOM 250 C ILE A 196 12.428 17.733 -3.857 1.00 0.00 C ATOM 251 O ILE A 196 11.918 16.682 -4.247 1.00 0.00 O ATOM 252 CB ILE A 196 12.109 19.528 -5.650 1.00 0.00 C ATOM 253 CG1 ILE A 196 10.719 18.858 -5.736 1.00 0.00 C ATOM 254 CG2 ILE A 196 12.603 19.764 -7.086 1.00 0.00 C ATOM 255 CD1 ILE A 196 10.778 17.495 -6.454 1.00 0.00 C ATOM 0 H ILE A 196 13.494 17.615 -6.634 1.00 0.00 H new ATOM 0 HA ILE A 196 13.787 19.329 -4.263 1.00 0.00 H new ATOM 0 HB ILE A 196 12.012 20.467 -5.106 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.320 18.721 -4.731 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.031 19.517 -6.265 1.00 0.00 H new ATOM 0 HG21 ILE A 196 11.871 20.361 -7.629 1.00 0.00 H new ATOM 0 HG22 ILE A 196 13.556 20.293 -7.061 1.00 0.00 H new ATOM 0 HG23 ILE A 196 12.734 18.805 -7.588 1.00 0.00 H new ATOM 0 HD11 ILE A 196 9.779 17.060 -6.492 1.00 0.00 H new ATOM 0 HD12 ILE A 196 11.152 17.634 -7.468 1.00 0.00 H new ATOM 0 HD13 ILE A 196 11.445 16.826 -5.910 1.00 0.00 H new ATOM 267 N THR A 197 12.359 18.136 -2.578 1.00 0.00 N ATOM 268 CA THR A 197 11.666 17.336 -1.567 1.00 0.00 C ATOM 269 C THR A 197 10.156 17.601 -1.688 1.00 0.00 C ATOM 270 O THR A 197 9.743 18.436 -2.492 1.00 0.00 O ATOM 271 CB THR A 197 12.204 17.740 -0.160 1.00 0.00 C ATOM 272 OG1 THR A 197 13.152 18.782 -0.331 1.00 0.00 O ATOM 273 CG2 THR A 197 12.899 16.567 0.584 1.00 0.00 C ATOM 0 H THR A 197 12.770 19.001 -2.227 1.00 0.00 H new ATOM 0 HA THR A 197 11.844 16.270 -1.712 1.00 0.00 H new ATOM 0 HB THR A 197 11.350 18.050 0.442 1.00 0.00 H new ATOM 0 HG1 THR A 197 14.058 18.415 -0.260 1.00 0.00 H new ATOM 0 HG21 THR A 197 13.252 16.911 1.556 1.00 0.00 H new ATOM 0 HG22 THR A 197 12.188 15.752 0.723 1.00 0.00 H new ATOM 0 HG23 THR A 197 13.745 16.213 -0.005 1.00 0.00 H new ATOM 281 N PRO A 198 9.326 16.924 -0.929 1.00 0.00 N ATOM 282 CA PRO A 198 7.848 17.130 -0.999 1.00 0.00 C ATOM 283 C PRO A 198 7.470 18.595 -0.777 1.00 0.00 C ATOM 284 O PRO A 198 6.473 19.079 -1.313 1.00 0.00 O ATOM 285 CB PRO A 198 7.296 16.225 0.117 1.00 0.00 C ATOM 286 CG PRO A 198 8.352 15.187 0.325 1.00 0.00 C ATOM 287 CD PRO A 198 9.679 15.898 0.071 1.00 0.00 C ATOM 0 HA PRO A 198 7.438 16.882 -1.978 1.00 0.00 H new ATOM 0 HB2 PRO A 198 7.112 16.791 1.030 1.00 0.00 H new ATOM 0 HB3 PRO A 198 6.348 15.772 -0.174 1.00 0.00 H new ATOM 0 HG2 PRO A 198 8.311 14.783 1.336 1.00 0.00 H new ATOM 0 HG3 PRO A 198 8.219 14.349 -0.359 1.00 0.00 H new ATOM 0 HD2 PRO A 198 10.078 16.344 0.982 1.00 0.00 H new ATOM 0 HD3 PRO A 198 10.438 15.212 -0.306 1.00 0.00 H new ATOM 295 N GLU A 199 8.280 19.293 0.014 1.00 0.00 N ATOM 296 CA GLU A 199 8.027 20.709 0.300 1.00 0.00 C ATOM 297 C GLU A 199 8.309 21.572 -0.932 1.00 0.00 C ATOM 298 O GLU A 199 7.838 22.706 -1.023 1.00 0.00 O ATOM 299 CB GLU A 199 8.894 21.162 1.483 1.00 0.00 C ATOM 300 CG GLU A 199 8.618 22.634 1.797 1.00 0.00 C ATOM 301 CD GLU A 199 9.383 23.052 3.048 1.00 0.00 C ATOM 302 OE1 GLU A 199 10.232 22.291 3.481 1.00 0.00 O ATOM 303 OE2 GLU A 199 9.107 24.126 3.557 1.00 0.00 O ATOM 0 H GLU A 199 9.110 18.910 0.466 1.00 0.00 H new ATOM 0 HA GLU A 199 6.976 20.830 0.562 1.00 0.00 H new ATOM 0 HB2 GLU A 199 8.680 20.548 2.358 1.00 0.00 H new ATOM 0 HB3 GLU A 199 9.949 21.023 1.246 1.00 0.00 H new ATOM 0 HG2 GLU A 199 8.916 23.257 0.953 1.00 0.00 H new ATOM 0 HG3 GLU A 199 7.549 22.789 1.945 1.00 0.00 H new ATOM 310 N GLY A 200 9.070 21.029 -1.883 1.00 0.00 N ATOM 311 CA GLY A 200 9.400 21.770 -3.109 1.00 0.00 C ATOM 312 C GLY A 200 10.748 22.486 -2.974 1.00 0.00 C ATOM 313 O GLY A 200 11.185 23.170 -3.900 1.00 0.00 O ATOM 0 H GLY A 200 9.467 20.091 -1.833 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.432 21.084 -3.955 1.00 0.00 H new ATOM 0 HA3 GLY A 200 8.617 22.499 -3.319 1.00 0.00 H new ATOM 317 N GLU A 201 11.414 22.327 -1.821 1.00 0.00 N ATOM 318 CA GLU A 201 12.710 22.972 -1.611 1.00 0.00 C ATOM 319 C GLU A 201 13.816 22.146 -2.262 1.00 0.00 C ATOM 320 O GLU A 201 13.975 20.962 -1.963 1.00 0.00 O ATOM 321 CB GLU A 201 12.971 23.110 -0.102 1.00 0.00 C ATOM 322 CG GLU A 201 14.308 23.820 0.155 1.00 0.00 C ATOM 323 CD GLU A 201 14.231 25.272 -0.305 1.00 0.00 C ATOM 324 OE1 GLU A 201 13.135 25.729 -0.582 1.00 0.00 O ATOM 325 OE2 GLU A 201 15.272 25.903 -0.383 1.00 0.00 O ATOM 0 H GLU A 201 11.081 21.768 -1.036 1.00 0.00 H new ATOM 0 HA GLU A 201 12.701 23.962 -2.067 1.00 0.00 H new ATOM 0 HB2 GLU A 201 12.160 23.671 0.362 1.00 0.00 H new ATOM 0 HB3 GLU A 201 12.982 22.124 0.362 1.00 0.00 H new ATOM 0 HG2 GLU A 201 14.551 23.780 1.217 1.00 0.00 H new ATOM 0 HG3 GLU A 201 15.109 23.305 -0.375 1.00 0.00 H new ATOM 332 N ILE A 202 14.577 22.773 -3.158 1.00 0.00 N ATOM 333 CA ILE A 202 15.657 22.067 -3.839 1.00 0.00 C ATOM 334 C ILE A 202 16.766 21.739 -2.848 1.00 0.00 C ATOM 335 O ILE A 202 17.189 22.574 -2.048 1.00 0.00 O ATOM 336 CB ILE A 202 16.150 22.896 -5.068 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.323 21.987 -6.315 1.00 0.00 C ATOM 338 CG2 ILE A 202 17.487 23.594 -4.772 1.00 0.00 C ATOM 339 CD1 ILE A 202 16.266 22.824 -7.590 1.00 0.00 C ATOM 0 H ILE A 202 14.468 23.751 -3.425 1.00 0.00 H new ATOM 0 HA ILE A 202 15.296 21.117 -4.232 1.00 0.00 H new ATOM 0 HB ILE A 202 15.390 23.651 -5.269 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.275 21.459 -6.260 1.00 0.00 H new ATOM 0 HG13 ILE A 202 15.539 21.230 -6.333 1.00 0.00 H new ATOM 0 HG21 ILE A 202 17.802 24.162 -5.647 1.00 0.00 H new ATOM 0 HG22 ILE A 202 17.365 24.269 -3.925 1.00 0.00 H new ATOM 0 HG23 ILE A 202 18.243 22.846 -4.533 1.00 0.00 H new ATOM 0 HD11 ILE A 202 16.389 22.175 -8.457 1.00 0.00 H new ATOM 0 HD12 ILE A 202 15.303 23.331 -7.650 1.00 0.00 H new ATOM 0 HD13 ILE A 202 17.066 23.565 -7.575 1.00 0.00 H new ATOM 351 N TYR A 203 17.196 20.486 -2.908 1.00 0.00 N ATOM 352 CA TYR A 203 18.227 19.977 -2.018 1.00 0.00 C ATOM 353 C TYR A 203 18.896 18.768 -2.685 1.00 0.00 C ATOM 354 O TYR A 203 18.407 18.281 -3.704 1.00 0.00 O ATOM 355 CB TYR A 203 17.610 19.638 -0.641 1.00 0.00 C ATOM 356 CG TYR A 203 16.913 18.291 -0.658 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.696 18.117 -1.339 1.00 0.00 C ATOM 358 CD2 TYR A 203 17.483 17.216 0.025 1.00 0.00 C ATOM 359 CE1 TYR A 203 15.068 16.870 -1.344 1.00 0.00 C ATOM 360 CE2 TYR A 203 16.858 15.969 0.026 1.00 0.00 C ATOM 361 CZ TYR A 203 15.651 15.790 -0.666 1.00 0.00 C ATOM 362 OH TYR A 203 15.035 14.555 -0.665 1.00 0.00 O ATOM 0 H TYR A 203 16.841 19.798 -3.572 1.00 0.00 H new ATOM 0 HA TYR A 203 18.996 20.729 -1.839 1.00 0.00 H new ATOM 0 HB2 TYR A 203 18.392 19.634 0.118 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.897 20.414 -0.360 1.00 0.00 H new ATOM 0 HD1 TYR A 203 15.246 18.949 -1.859 1.00 0.00 H new ATOM 0 HD2 TYR A 203 18.414 17.350 0.556 1.00 0.00 H new ATOM 0 HE1 TYR A 203 14.134 16.737 -1.870 1.00 0.00 H new ATOM 0 HE2 TYR A 203 17.303 15.142 0.559 1.00 0.00 H new ATOM 0 HH TYR A 203 15.575 13.921 -0.149 1.00 0.00 H new ATOM 372 N TYR A 204 20.032 18.308 -2.153 1.00 0.00 N ATOM 373 CA TYR A 204 20.763 17.189 -2.769 1.00 0.00 C ATOM 374 C TYR A 204 20.460 15.861 -2.050 1.00 0.00 C ATOM 375 O TYR A 204 20.277 15.840 -0.833 1.00 0.00 O ATOM 376 CB TYR A 204 22.268 17.529 -2.718 1.00 0.00 C ATOM 377 CG TYR A 204 22.680 18.373 -3.920 1.00 0.00 C ATOM 378 CD1 TYR A 204 21.934 19.508 -4.302 1.00 0.00 C ATOM 379 CD2 TYR A 204 23.830 18.024 -4.645 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.342 20.275 -5.397 1.00 0.00 C ATOM 381 CE2 TYR A 204 24.231 18.795 -5.741 1.00 0.00 C ATOM 382 CZ TYR A 204 23.489 19.920 -6.117 1.00 0.00 C ATOM 383 OH TYR A 204 23.889 20.676 -7.199 1.00 0.00 O ATOM 0 H TYR A 204 20.463 18.685 -1.309 1.00 0.00 H new ATOM 0 HA TYR A 204 20.446 17.056 -3.803 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.491 18.068 -1.797 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.852 16.609 -2.698 1.00 0.00 H new ATOM 0 HD1 TYR A 204 21.048 19.784 -3.749 1.00 0.00 H new ATOM 0 HD2 TYR A 204 24.407 17.158 -4.356 1.00 0.00 H new ATOM 0 HE1 TYR A 204 21.771 21.144 -5.688 1.00 0.00 H new ATOM 0 HE2 TYR A 204 25.115 18.521 -6.298 1.00 0.00 H new ATOM 0 HH TYR A 204 23.140 20.775 -7.823 1.00 0.00 H new ATOM 393 N ILE A 205 20.382 14.752 -2.817 1.00 0.00 N ATOM 394 CA ILE A 205 20.070 13.436 -2.239 1.00 0.00 C ATOM 395 C ILE A 205 21.283 12.520 -2.286 1.00 0.00 C ATOM 396 O ILE A 205 21.844 12.277 -3.353 1.00 0.00 O ATOM 397 CB ILE A 205 18.957 12.748 -3.054 1.00 0.00 C ATOM 398 CG1 ILE A 205 17.733 13.670 -3.182 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.543 11.461 -2.339 1.00 0.00 C ATOM 400 CD1 ILE A 205 16.724 13.083 -4.176 1.00 0.00 C ATOM 0 H ILE A 205 20.530 14.745 -3.826 1.00 0.00 H new ATOM 0 HA ILE A 205 19.758 13.603 -1.208 1.00 0.00 H new ATOM 0 HB ILE A 205 19.334 12.525 -4.052 1.00 0.00 H new ATOM 0 HG12 ILE A 205 17.262 13.797 -2.207 1.00 0.00 H new ATOM 0 HG13 ILE A 205 18.048 14.659 -3.515 1.00 0.00 H new ATOM 0 HG21 ILE A 205 17.756 10.966 -2.907 1.00 0.00 H new ATOM 0 HG22 ILE A 205 19.404 10.797 -2.257 1.00 0.00 H new ATOM 0 HG23 ILE A 205 18.174 11.701 -1.342 1.00 0.00 H new ATOM 0 HD11 ILE A 205 15.863 13.747 -4.256 1.00 0.00 H new ATOM 0 HD12 ILE A 205 17.194 12.980 -5.154 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.396 12.104 -3.826 1.00 0.00 H new ATOM 412 N ASN A 206 21.654 11.975 -1.132 1.00 0.00 N ATOM 413 CA ASN A 206 22.775 11.044 -1.072 1.00 0.00 C ATOM 414 C ASN A 206 22.260 9.648 -1.405 1.00 0.00 C ATOM 415 O ASN A 206 21.944 8.864 -0.511 1.00 0.00 O ATOM 416 CB ASN A 206 23.406 11.043 0.327 1.00 0.00 C ATOM 417 CG ASN A 206 23.487 12.466 0.869 1.00 0.00 C ATOM 418 OD1 ASN A 206 23.062 13.410 0.205 1.00 0.00 O ATOM 419 ND2 ASN A 206 24.008 12.675 2.047 1.00 0.00 N ATOM 0 H ASN A 206 21.202 12.159 -0.236 1.00 0.00 H new ATOM 0 HA ASN A 206 23.538 11.349 -1.788 1.00 0.00 H new ATOM 0 HB2 ASN A 206 22.814 10.423 1.000 1.00 0.00 H new ATOM 0 HB3 ASN A 206 24.403 10.605 0.284 1.00 0.00 H new ATOM 0 HD21 ASN A 206 24.063 13.623 2.419 1.00 0.00 H new ATOM 0 HD22 ASN A 206 24.360 11.890 2.596 1.00 0.00 H new ATOM 426 N HIS A 207 22.159 9.347 -2.694 1.00 0.00 N ATOM 427 CA HIS A 207 21.655 8.045 -3.112 1.00 0.00 C ATOM 428 C HIS A 207 22.552 6.936 -2.567 1.00 0.00 C ATOM 429 O HIS A 207 22.194 5.758 -2.612 1.00 0.00 O ATOM 430 CB HIS A 207 21.548 7.977 -4.657 1.00 0.00 C ATOM 431 CG HIS A 207 20.157 8.362 -5.098 1.00 0.00 C ATOM 432 ND1 HIS A 207 19.148 7.427 -5.260 1.00 0.00 N ATOM 433 CD2 HIS A 207 19.592 9.579 -5.404 1.00 0.00 C ATOM 434 CE1 HIS A 207 18.039 8.088 -5.645 1.00 0.00 C ATOM 435 NE2 HIS A 207 18.256 9.403 -5.748 1.00 0.00 N ATOM 0 H HIS A 207 22.415 9.975 -3.456 1.00 0.00 H new ATOM 0 HA HIS A 207 20.655 7.902 -2.703 1.00 0.00 H new ATOM 0 HB2 HIS A 207 22.280 8.646 -5.110 1.00 0.00 H new ATOM 0 HB3 HIS A 207 21.781 6.970 -5.001 1.00 0.00 H new ATOM 0 HD2 HIS A 207 20.108 10.527 -5.381 1.00 0.00 H new ATOM 0 HE1 HIS A 207 17.090 7.613 -5.846 1.00 0.00 H new ATOM 0 HE2 HIS A 207 17.586 10.122 -6.020 1.00 0.00 H new ATOM 443 N LYS A 208 23.709 7.322 -2.040 1.00 0.00 N ATOM 444 CA LYS A 208 24.640 6.348 -1.475 1.00 0.00 C ATOM 445 C LYS A 208 23.980 5.579 -0.327 1.00 0.00 C ATOM 446 O LYS A 208 24.080 4.355 -0.249 1.00 0.00 O ATOM 447 CB LYS A 208 25.920 7.062 -0.981 1.00 0.00 C ATOM 448 CG LYS A 208 25.726 7.665 0.423 1.00 0.00 C ATOM 449 CD LYS A 208 26.954 8.499 0.792 1.00 0.00 C ATOM 450 CE LYS A 208 26.748 9.113 2.179 1.00 0.00 C ATOM 451 NZ LYS A 208 27.945 9.919 2.550 1.00 0.00 N ATOM 0 H LYS A 208 24.024 8.291 -1.991 1.00 0.00 H new ATOM 0 HA LYS A 208 24.914 5.635 -2.252 1.00 0.00 H new ATOM 0 HB2 LYS A 208 26.748 6.354 -0.962 1.00 0.00 H new ATOM 0 HB3 LYS A 208 26.191 7.851 -1.682 1.00 0.00 H new ATOM 0 HG2 LYS A 208 24.831 8.287 0.443 1.00 0.00 H new ATOM 0 HG3 LYS A 208 25.579 6.871 1.155 1.00 0.00 H new ATOM 0 HD2 LYS A 208 27.847 7.875 0.787 1.00 0.00 H new ATOM 0 HD3 LYS A 208 27.110 9.285 0.053 1.00 0.00 H new ATOM 0 HE2 LYS A 208 25.858 9.742 2.181 1.00 0.00 H new ATOM 0 HE3 LYS A 208 26.584 8.326 2.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 27.804 10.336 3.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 28.785 9.306 2.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 28.082 10.678 1.853 1.00 0.00 H new ATOM 465 N ASN A 209 23.318 6.311 0.572 1.00 0.00 N ATOM 466 CA ASN A 209 22.654 5.695 1.728 1.00 0.00 C ATOM 467 C ASN A 209 21.209 6.172 1.861 1.00 0.00 C ATOM 468 O ASN A 209 20.569 5.948 2.888 1.00 0.00 O ATOM 469 CB ASN A 209 23.425 6.039 3.004 1.00 0.00 C ATOM 470 CG ASN A 209 23.551 7.552 3.147 1.00 0.00 C ATOM 471 OD1 ASN A 209 22.945 8.334 2.297 1.00 0.00 O flip ATOM 472 ND2 ASN A 209 24.218 8.035 4.062 1.00 0.00 N flip ATOM 0 H ASN A 209 23.226 7.326 0.524 1.00 0.00 H new ATOM 0 HA ASN A 209 22.643 4.616 1.577 1.00 0.00 H new ATOM 0 HB2 ASN A 209 22.911 5.625 3.872 1.00 0.00 H new ATOM 0 HB3 ASN A 209 24.415 5.585 2.974 1.00 0.00 H new ATOM 0 HD21 ASN A 209 24.692 7.423 4.726 1.00 0.00 H new ATOM 0 HD22 ASN A 209 24.297 9.048 4.156 1.00 0.00 H new ATOM 479 N LYS A 210 20.697 6.822 0.819 1.00 0.00 N ATOM 480 CA LYS A 210 19.319 7.311 0.844 1.00 0.00 C ATOM 481 C LYS A 210 19.112 8.258 2.025 1.00 0.00 C ATOM 482 O LYS A 210 18.269 8.014 2.890 1.00 0.00 O ATOM 483 CB LYS A 210 18.343 6.131 0.959 1.00 0.00 C ATOM 484 CG LYS A 210 18.629 5.081 -0.128 1.00 0.00 C ATOM 485 CD LYS A 210 18.143 5.571 -1.498 1.00 0.00 C ATOM 486 CE LYS A 210 18.420 4.493 -2.547 1.00 0.00 C ATOM 487 NZ LYS A 210 17.924 4.954 -3.875 1.00 0.00 N ATOM 0 H LYS A 210 21.206 7.021 -0.042 1.00 0.00 H new ATOM 0 HA LYS A 210 19.128 7.850 -0.084 1.00 0.00 H new ATOM 0 HB2 LYS A 210 18.431 5.674 1.945 1.00 0.00 H new ATOM 0 HB3 LYS A 210 17.318 6.490 0.864 1.00 0.00 H new ATOM 0 HG2 LYS A 210 19.699 4.875 -0.169 1.00 0.00 H new ATOM 0 HG3 LYS A 210 18.133 4.144 0.125 1.00 0.00 H new ATOM 0 HD2 LYS A 210 17.076 5.793 -1.460 1.00 0.00 H new ATOM 0 HD3 LYS A 210 18.652 6.497 -1.768 1.00 0.00 H new ATOM 0 HE2 LYS A 210 19.489 4.286 -2.598 1.00 0.00 H new ATOM 0 HE3 LYS A 210 17.928 3.562 -2.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 18.066 4.202 -4.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 16.911 5.179 -3.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 18.449 5.803 -4.166 1.00 0.00 H new ATOM 501 N THR A 211 19.881 9.348 2.049 1.00 0.00 N ATOM 502 CA THR A 211 19.782 10.346 3.118 1.00 0.00 C ATOM 503 C THR A 211 19.659 11.741 2.512 1.00 0.00 C ATOM 504 O THR A 211 19.917 11.935 1.325 1.00 0.00 O ATOM 505 CB THR A 211 21.020 10.283 4.017 1.00 0.00 C ATOM 506 OG1 THR A 211 22.174 10.610 3.257 1.00 0.00 O ATOM 507 CG2 THR A 211 21.170 8.872 4.594 1.00 0.00 C ATOM 0 H THR A 211 20.581 9.563 1.339 1.00 0.00 H new ATOM 0 HA THR A 211 18.897 10.132 3.718 1.00 0.00 H new ATOM 0 HB THR A 211 20.908 10.995 4.834 1.00 0.00 H new ATOM 0 HG1 THR A 211 22.621 9.786 2.970 1.00 0.00 H new ATOM 0 HG21 THR A 211 22.052 8.832 5.233 1.00 0.00 H new ATOM 0 HG22 THR A 211 20.286 8.623 5.180 1.00 0.00 H new ATOM 0 HG23 THR A 211 21.279 8.156 3.780 1.00 0.00 H new ATOM 515 N THR A 212 19.248 12.708 3.331 1.00 0.00 N ATOM 516 CA THR A 212 19.075 14.088 2.860 1.00 0.00 C ATOM 517 C THR A 212 20.196 14.986 3.392 1.00 0.00 C ATOM 518 O THR A 212 20.513 14.942 4.581 1.00 0.00 O ATOM 519 CB THR A 212 17.732 14.627 3.361 1.00 0.00 C ATOM 520 OG1 THR A 212 17.807 14.843 4.764 1.00 0.00 O ATOM 521 CG2 THR A 212 16.626 13.612 3.063 1.00 0.00 C ATOM 0 H THR A 212 19.029 12.567 4.317 1.00 0.00 H new ATOM 0 HA THR A 212 19.105 14.090 1.770 1.00 0.00 H new ATOM 0 HB THR A 212 17.507 15.566 2.855 1.00 0.00 H new ATOM 0 HG1 THR A 212 18.741 14.783 5.055 1.00 0.00 H new ATOM 0 HG21 THR A 212 15.672 13.998 3.421 1.00 0.00 H new ATOM 0 HG22 THR A 212 16.569 13.442 1.988 1.00 0.00 H new ATOM 0 HG23 THR A 212 16.849 12.672 3.568 1.00 0.00 H new ATOM 529 N SER A 213 20.791 15.806 2.518 1.00 0.00 N ATOM 530 CA SER A 213 21.869 16.710 2.945 1.00 0.00 C ATOM 531 C SER A 213 21.839 18.003 2.101 1.00 0.00 C ATOM 532 O SER A 213 21.777 17.941 0.868 1.00 0.00 O ATOM 533 CB SER A 213 23.224 15.995 2.798 1.00 0.00 C ATOM 534 OG SER A 213 23.113 14.679 3.324 1.00 0.00 O ATOM 0 H SER A 213 20.551 15.864 1.528 1.00 0.00 H new ATOM 0 HA SER A 213 21.726 16.982 3.991 1.00 0.00 H new ATOM 0 HB2 SER A 213 23.518 15.957 1.749 1.00 0.00 H new ATOM 0 HB3 SER A 213 24.000 16.548 3.327 1.00 0.00 H new ATOM 0 HG SER A 213 23.751 14.565 4.059 1.00 0.00 H new ATOM 540 N TRP A 214 21.860 19.177 2.762 1.00 0.00 N ATOM 541 CA TRP A 214 21.814 20.453 2.036 1.00 0.00 C ATOM 542 C TRP A 214 23.196 20.842 1.512 1.00 0.00 C ATOM 543 O TRP A 214 23.339 21.853 0.825 1.00 0.00 O ATOM 544 CB TRP A 214 21.278 21.577 2.941 1.00 0.00 C ATOM 545 CG TRP A 214 20.180 21.029 3.819 1.00 0.00 C ATOM 546 CD1 TRP A 214 20.380 20.373 4.995 1.00 0.00 C ATOM 547 CD2 TRP A 214 18.726 21.056 3.618 1.00 0.00 C ATOM 548 NE1 TRP A 214 19.158 20.013 5.523 1.00 0.00 N ATOM 549 CE2 TRP A 214 18.111 20.408 4.718 1.00 0.00 C ATOM 550 CE3 TRP A 214 17.879 21.576 2.609 1.00 0.00 C ATOM 551 CZ2 TRP A 214 16.725 20.277 4.818 1.00 0.00 C ATOM 552 CZ3 TRP A 214 16.485 21.442 2.711 1.00 0.00 C ATOM 553 CH2 TRP A 214 15.910 20.795 3.811 1.00 0.00 C ATOM 0 H TRP A 214 21.908 19.265 3.777 1.00 0.00 H new ATOM 0 HA TRP A 214 21.141 20.320 1.189 1.00 0.00 H new ATOM 0 HB2 TRP A 214 22.083 21.980 3.555 1.00 0.00 H new ATOM 0 HB3 TRP A 214 20.898 22.399 2.334 1.00 0.00 H new ATOM 0 HD1 TRP A 214 21.341 20.168 5.443 1.00 0.00 H new ATOM 0 HE1 TRP A 214 19.043 19.514 6.405 1.00 0.00 H new ATOM 0 HE3 TRP A 214 18.308 22.079 1.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 16.286 19.778 5.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 15.851 21.842 1.934 1.00 0.00 H new ATOM 0 HH2 TRP A 214 14.837 20.697 3.880 1.00 0.00 H new