USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=9 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 194 GLN :FLIP amide:sc= -3.9! F(o=-7,f=-2.8!) USER MOD Set 1.2: A 204 TYR OH : rot -39:sc= 1.14 USER MOD Single : A 197 THR OG1 : rot 180:sc= -0.587 USER MOD Single : A 203 TYR OH : rot 180:sc= 0 USER MOD Single : A 206 ASN : amide:sc= -10.5! C(o=-11!,f=-18!) USER MOD Single : A 207 HIS : no HD1:sc= -1.06 K(o=-1.1,f=-1.7!) USER MOD Single : A 208 LYS NZ :NH3+ 156:sc= -1.92! (180deg=-3.36!) USER MOD Single : A 209 ASN :FLIP amide:sc= -3.73! C(o=-5.4!,f=-3.7!) USER MOD Single : A 210 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 211 THR OG1 : rot 180:sc= 0 USER MOD Single : A 212 THR OG1 : rot -145:sc= -0.229 USER MOD Single : A 213 SER OG : rot 180:sc= -0.155 USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 24.600 8.308 -7.040 1.00 0.00 N ATOM 176 CA GLY A 191 24.582 8.436 -5.577 1.00 0.00 C ATOM 177 C GLY A 191 24.601 9.901 -5.170 1.00 0.00 C ATOM 178 O GLY A 191 24.939 10.238 -4.037 1.00 0.00 O ATOM 0 HA2 GLY A 191 23.692 7.952 -5.175 1.00 0.00 H new ATOM 0 HA3 GLY A 191 25.444 7.923 -5.151 1.00 0.00 H new ATOM 182 N TRP A 192 24.222 10.766 -6.106 1.00 0.00 N ATOM 183 CA TRP A 192 24.190 12.197 -5.853 1.00 0.00 C ATOM 184 C TRP A 192 23.309 12.884 -6.885 1.00 0.00 C ATOM 185 O TRP A 192 23.807 13.493 -7.831 1.00 0.00 O ATOM 186 CB TRP A 192 25.605 12.779 -5.919 1.00 0.00 C ATOM 187 CG TRP A 192 26.371 12.373 -4.704 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.340 11.428 -4.664 1.00 0.00 C ATOM 189 CD2 TRP A 192 26.247 12.891 -3.353 1.00 0.00 C ATOM 190 NE1 TRP A 192 27.817 11.336 -3.367 1.00 0.00 N ATOM 191 CE2 TRP A 192 27.173 12.219 -2.523 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.425 13.871 -2.775 1.00 0.00 C ATOM 193 CZ2 TRP A 192 27.277 12.511 -1.164 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.528 14.170 -1.410 1.00 0.00 C ATOM 195 CH2 TRP A 192 26.451 13.491 -0.604 1.00 0.00 C ATOM 0 H TRP A 192 23.933 10.497 -7.047 1.00 0.00 H new ATOM 0 HA TRP A 192 23.782 12.367 -4.857 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.113 12.426 -6.816 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.559 13.866 -5.986 1.00 0.00 H new ATOM 0 HD1 TRP A 192 27.684 10.843 -5.504 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.553 10.695 -3.072 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.708 14.398 -3.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 27.990 11.984 -0.548 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 24.892 14.928 -0.977 1.00 0.00 H new ATOM 0 HH2 TRP A 192 26.525 13.724 0.448 1.00 0.00 H new ATOM 206 N GLU A 193 21.991 12.778 -6.699 1.00 0.00 N ATOM 207 CA GLU A 193 21.033 13.393 -7.630 1.00 0.00 C ATOM 208 C GLU A 193 20.288 14.543 -6.950 1.00 0.00 C ATOM 209 O GLU A 193 19.631 14.352 -5.926 1.00 0.00 O ATOM 210 CB GLU A 193 20.021 12.347 -8.135 1.00 0.00 C ATOM 211 CG GLU A 193 19.112 12.974 -9.193 1.00 0.00 C ATOM 212 CD GLU A 193 18.159 11.917 -9.746 1.00 0.00 C ATOM 213 OE1 GLU A 193 18.080 10.853 -9.155 1.00 0.00 O ATOM 214 OE2 GLU A 193 17.521 12.190 -10.749 1.00 0.00 O ATOM 0 H GLU A 193 21.562 12.277 -5.920 1.00 0.00 H new ATOM 0 HA GLU A 193 21.591 13.785 -8.480 1.00 0.00 H new ATOM 0 HB2 GLU A 193 20.548 11.491 -8.556 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.423 11.975 -7.303 1.00 0.00 H new ATOM 0 HG2 GLU A 193 18.545 13.796 -8.757 1.00 0.00 H new ATOM 0 HG3 GLU A 193 19.713 13.393 -10.000 1.00 0.00 H new ATOM 221 N GLN A 194 20.394 15.734 -7.532 1.00 0.00 N ATOM 222 CA GLN A 194 19.723 16.913 -6.981 1.00 0.00 C ATOM 223 C GLN A 194 18.255 16.901 -7.376 1.00 0.00 C ATOM 224 O GLN A 194 17.912 16.578 -8.513 1.00 0.00 O ATOM 225 CB GLN A 194 20.399 18.191 -7.496 1.00 0.00 C ATOM 226 CG GLN A 194 19.738 19.434 -6.886 1.00 0.00 C ATOM 227 CD GLN A 194 20.367 20.696 -7.468 1.00 0.00 C ATOM 228 OE1 GLN A 194 21.578 20.647 -7.952 1.00 0.00 O flip ATOM 229 NE2 GLN A 194 19.742 21.757 -7.470 1.00 0.00 N flip ATOM 0 H GLN A 194 20.934 15.911 -8.379 1.00 0.00 H new ATOM 0 HA GLN A 194 19.798 16.891 -5.894 1.00 0.00 H new ATOM 0 HB2 GLN A 194 21.459 18.175 -7.244 1.00 0.00 H new ATOM 0 HB3 GLN A 194 20.331 18.232 -8.583 1.00 0.00 H new ATOM 0 HG2 GLN A 194 18.667 19.424 -7.090 1.00 0.00 H new ATOM 0 HG3 GLN A 194 19.857 19.425 -5.803 1.00 0.00 H new ATOM 0 HE21 GLN A 194 18.796 21.792 -7.091 1.00 0.00 H new ATOM 0 HE22 GLN A 194 20.171 22.601 -7.851 1.00 0.00 H new ATOM 238 N ALA A 195 17.389 17.250 -6.433 1.00 0.00 N ATOM 239 CA ALA A 195 15.955 17.263 -6.717 1.00 0.00 C ATOM 240 C ALA A 195 15.186 18.065 -5.672 1.00 0.00 C ATOM 241 O ALA A 195 15.662 18.276 -4.557 1.00 0.00 O ATOM 242 CB ALA A 195 15.411 15.833 -6.767 1.00 0.00 C ATOM 0 H ALA A 195 17.644 17.523 -5.484 1.00 0.00 H new ATOM 0 HA ALA A 195 15.816 17.741 -7.687 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.342 15.858 -6.979 1.00 0.00 H new ATOM 0 HB2 ALA A 195 15.924 15.276 -7.551 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.579 15.346 -5.806 1.00 0.00 H new ATOM 248 N ILE A 196 13.997 18.522 -6.058 1.00 0.00 N ATOM 249 CA ILE A 196 13.154 19.321 -5.169 1.00 0.00 C ATOM 250 C ILE A 196 12.209 18.420 -4.350 1.00 0.00 C ATOM 251 O ILE A 196 11.607 17.491 -4.887 1.00 0.00 O ATOM 252 CB ILE A 196 12.339 20.357 -6.014 1.00 0.00 C ATOM 253 CG1 ILE A 196 10.894 19.891 -6.302 1.00 0.00 C ATOM 254 CG2 ILE A 196 13.022 20.607 -7.369 1.00 0.00 C ATOM 255 CD1 ILE A 196 10.865 18.588 -7.126 1.00 0.00 C ATOM 0 H ILE A 196 13.595 18.353 -6.980 1.00 0.00 H new ATOM 0 HA ILE A 196 13.791 19.857 -4.465 1.00 0.00 H new ATOM 0 HB ILE A 196 12.305 21.267 -5.414 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.367 19.737 -5.360 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.360 20.674 -6.841 1.00 0.00 H new ATOM 0 HG21 ILE A 196 12.441 21.330 -7.942 1.00 0.00 H new ATOM 0 HG22 ILE A 196 14.026 20.998 -7.204 1.00 0.00 H new ATOM 0 HG23 ILE A 196 13.084 19.671 -7.923 1.00 0.00 H new ATOM 0 HD11 ILE A 196 9.831 18.295 -7.307 1.00 0.00 H new ATOM 0 HD12 ILE A 196 11.368 18.749 -8.079 1.00 0.00 H new ATOM 0 HD13 ILE A 196 11.375 17.798 -6.575 1.00 0.00 H new ATOM 267 N THR A 197 12.061 18.707 -3.053 1.00 0.00 N ATOM 268 CA THR A 197 11.165 17.919 -2.213 1.00 0.00 C ATOM 269 C THR A 197 9.724 18.322 -2.509 1.00 0.00 C ATOM 270 O THR A 197 9.481 19.425 -2.992 1.00 0.00 O ATOM 271 CB THR A 197 11.470 18.163 -0.718 1.00 0.00 C ATOM 272 OG1 THR A 197 10.259 18.146 0.024 1.00 0.00 O ATOM 273 CG2 THR A 197 12.139 19.528 -0.520 1.00 0.00 C ATOM 0 H THR A 197 12.543 19.466 -2.572 1.00 0.00 H new ATOM 0 HA THR A 197 11.312 16.861 -2.431 1.00 0.00 H new ATOM 0 HB THR A 197 12.140 17.376 -0.373 1.00 0.00 H new ATOM 0 HG1 THR A 197 10.454 18.299 0.972 1.00 0.00 H new ATOM 0 HG21 THR A 197 12.346 19.682 0.539 1.00 0.00 H new ATOM 0 HG22 THR A 197 13.073 19.560 -1.081 1.00 0.00 H new ATOM 0 HG23 THR A 197 11.474 20.314 -0.877 1.00 0.00 H new ATOM 281 N PRO A 198 8.762 17.483 -2.216 1.00 0.00 N ATOM 282 CA PRO A 198 7.335 17.830 -2.447 1.00 0.00 C ATOM 283 C PRO A 198 7.023 19.258 -1.984 1.00 0.00 C ATOM 284 O PRO A 198 6.124 19.910 -2.515 1.00 0.00 O ATOM 285 CB PRO A 198 6.579 16.798 -1.598 1.00 0.00 C ATOM 286 CG PRO A 198 7.475 15.598 -1.551 1.00 0.00 C ATOM 287 CD PRO A 198 8.917 16.122 -1.659 1.00 0.00 C ATOM 0 HA PRO A 198 7.060 17.803 -3.501 1.00 0.00 H new ATOM 0 HB2 PRO A 198 6.380 17.181 -0.597 1.00 0.00 H new ATOM 0 HB3 PRO A 198 5.615 16.552 -2.043 1.00 0.00 H new ATOM 0 HG2 PRO A 198 7.332 15.044 -0.623 1.00 0.00 H new ATOM 0 HG3 PRO A 198 7.249 14.914 -2.369 1.00 0.00 H new ATOM 0 HD2 PRO A 198 9.408 16.142 -0.686 1.00 0.00 H new ATOM 0 HD3 PRO A 198 9.523 15.491 -2.309 1.00 0.00 H new ATOM 295 N GLU A 199 7.774 19.728 -0.988 1.00 0.00 N ATOM 296 CA GLU A 199 7.569 21.082 -0.451 1.00 0.00 C ATOM 297 C GLU A 199 8.027 22.154 -1.452 1.00 0.00 C ATOM 298 O GLU A 199 7.556 23.291 -1.404 1.00 0.00 O ATOM 299 CB GLU A 199 8.326 21.230 0.889 1.00 0.00 C ATOM 300 CG GLU A 199 7.550 22.149 1.842 1.00 0.00 C ATOM 301 CD GLU A 199 7.427 23.542 1.234 1.00 0.00 C ATOM 302 OE1 GLU A 199 8.423 24.038 0.731 1.00 0.00 O ATOM 303 OE2 GLU A 199 6.341 24.093 1.281 1.00 0.00 O ATOM 0 H GLU A 199 8.523 19.202 -0.538 1.00 0.00 H new ATOM 0 HA GLU A 199 6.503 21.228 -0.279 1.00 0.00 H new ATOM 0 HB2 GLU A 199 8.461 20.251 1.348 1.00 0.00 H new ATOM 0 HB3 GLU A 199 9.321 21.638 0.709 1.00 0.00 H new ATOM 0 HG2 GLU A 199 6.559 21.737 2.032 1.00 0.00 H new ATOM 0 HG3 GLU A 199 8.061 22.206 2.803 1.00 0.00 H new ATOM 310 N GLY A 200 8.937 21.787 -2.361 1.00 0.00 N ATOM 311 CA GLY A 200 9.434 22.736 -3.371 1.00 0.00 C ATOM 312 C GLY A 200 10.848 23.237 -3.034 1.00 0.00 C ATOM 313 O GLY A 200 11.406 24.050 -3.771 1.00 0.00 O ATOM 0 H GLY A 200 9.342 20.853 -2.421 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.442 22.255 -4.349 1.00 0.00 H new ATOM 0 HA3 GLY A 200 8.754 23.585 -3.439 1.00 0.00 H new ATOM 317 N GLU A 201 11.428 22.767 -1.918 1.00 0.00 N ATOM 318 CA GLU A 201 12.771 23.211 -1.526 1.00 0.00 C ATOM 319 C GLU A 201 13.850 22.359 -2.202 1.00 0.00 C ATOM 320 O GLU A 201 13.840 21.138 -2.086 1.00 0.00 O ATOM 321 CB GLU A 201 12.917 23.094 -0.005 1.00 0.00 C ATOM 322 CG GLU A 201 11.967 24.075 0.679 1.00 0.00 C ATOM 323 CD GLU A 201 12.015 23.887 2.192 1.00 0.00 C ATOM 324 OE1 GLU A 201 12.758 23.030 2.641 1.00 0.00 O ATOM 325 OE2 GLU A 201 11.309 24.607 2.881 1.00 0.00 O ATOM 0 H GLU A 201 10.997 22.094 -1.284 1.00 0.00 H new ATOM 0 HA GLU A 201 12.899 24.247 -1.841 1.00 0.00 H new ATOM 0 HB2 GLU A 201 12.696 22.076 0.314 1.00 0.00 H new ATOM 0 HB3 GLU A 201 13.946 23.304 0.289 1.00 0.00 H new ATOM 0 HG2 GLU A 201 12.243 25.098 0.423 1.00 0.00 H new ATOM 0 HG3 GLU A 201 10.950 23.920 0.318 1.00 0.00 H new ATOM 332 N ILE A 202 14.780 23.007 -2.906 1.00 0.00 N ATOM 333 CA ILE A 202 15.856 22.276 -3.582 1.00 0.00 C ATOM 334 C ILE A 202 16.851 21.740 -2.557 1.00 0.00 C ATOM 335 O ILE A 202 17.256 22.443 -1.633 1.00 0.00 O ATOM 336 CB ILE A 202 16.524 23.182 -4.665 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.793 22.384 -5.971 1.00 0.00 C ATOM 338 CG2 ILE A 202 17.853 23.770 -4.160 1.00 0.00 C ATOM 339 CD1 ILE A 202 16.922 23.336 -7.156 1.00 0.00 C ATOM 0 H ILE A 202 14.812 24.020 -3.023 1.00 0.00 H new ATOM 0 HA ILE A 202 15.445 21.412 -4.104 1.00 0.00 H new ATOM 0 HB ILE A 202 15.828 23.995 -4.872 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.706 21.798 -5.866 1.00 0.00 H new ATOM 0 HG13 ILE A 202 15.981 21.679 -6.149 1.00 0.00 H new ATOM 0 HG21 ILE A 202 18.293 24.396 -4.937 1.00 0.00 H new ATOM 0 HG22 ILE A 202 17.670 24.372 -3.270 1.00 0.00 H new ATOM 0 HG23 ILE A 202 18.540 22.960 -3.915 1.00 0.00 H new ATOM 0 HD11 ILE A 202 17.110 22.763 -8.064 1.00 0.00 H new ATOM 0 HD12 ILE A 202 15.998 23.903 -7.270 1.00 0.00 H new ATOM 0 HD13 ILE A 202 17.750 24.023 -6.982 1.00 0.00 H new ATOM 351 N TYR A 203 17.226 20.474 -2.737 1.00 0.00 N ATOM 352 CA TYR A 203 18.166 19.828 -1.826 1.00 0.00 C ATOM 353 C TYR A 203 18.834 18.638 -2.538 1.00 0.00 C ATOM 354 O TYR A 203 18.380 18.224 -3.605 1.00 0.00 O ATOM 355 CB TYR A 203 17.454 19.435 -0.503 1.00 0.00 C ATOM 356 CG TYR A 203 16.518 18.238 -0.660 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.378 18.306 -1.474 1.00 0.00 C ATOM 358 CD2 TYR A 203 16.788 17.059 0.043 1.00 0.00 C ATOM 359 CE1 TYR A 203 14.529 17.201 -1.596 1.00 0.00 C ATOM 360 CE2 TYR A 203 15.935 15.952 -0.077 1.00 0.00 C ATOM 361 CZ TYR A 203 14.811 16.023 -0.901 1.00 0.00 C ATOM 362 OH TYR A 203 13.972 14.933 -1.020 1.00 0.00 O ATOM 0 H TYR A 203 16.896 19.881 -3.499 1.00 0.00 H new ATOM 0 HA TYR A 203 18.960 20.521 -1.547 1.00 0.00 H new ATOM 0 HB2 TYR A 203 18.205 19.205 0.253 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.884 20.289 -0.136 1.00 0.00 H new ATOM 0 HD1 TYR A 203 15.154 19.217 -2.010 1.00 0.00 H new ATOM 0 HD2 TYR A 203 17.657 17.001 0.681 1.00 0.00 H new ATOM 0 HE1 TYR A 203 13.655 17.259 -2.228 1.00 0.00 H new ATOM 0 HE2 TYR A 203 16.148 15.045 0.468 1.00 0.00 H new ATOM 0 HH TYR A 203 14.314 14.196 -0.472 1.00 0.00 H new ATOM 372 N TYR A 204 19.950 18.131 -1.991 1.00 0.00 N ATOM 373 CA TYR A 204 20.703 17.037 -2.642 1.00 0.00 C ATOM 374 C TYR A 204 20.443 15.672 -1.972 1.00 0.00 C ATOM 375 O TYR A 204 20.343 15.587 -0.747 1.00 0.00 O ATOM 376 CB TYR A 204 22.209 17.385 -2.571 1.00 0.00 C ATOM 377 CG TYR A 204 22.621 18.307 -3.717 1.00 0.00 C ATOM 378 CD1 TYR A 204 21.883 19.470 -4.022 1.00 0.00 C ATOM 379 CD2 TYR A 204 23.768 18.002 -4.468 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.295 20.306 -5.065 1.00 0.00 C ATOM 381 CE2 TYR A 204 24.176 18.845 -5.507 1.00 0.00 C ATOM 382 CZ TYR A 204 23.439 19.995 -5.806 1.00 0.00 C ATOM 383 OH TYR A 204 23.848 20.832 -6.825 1.00 0.00 O ATOM 0 H TYR A 204 20.351 18.453 -1.110 1.00 0.00 H new ATOM 0 HA TYR A 204 20.371 16.947 -3.676 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.429 17.866 -1.618 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.798 16.469 -2.609 1.00 0.00 H new ATOM 0 HD1 TYR A 204 21.000 19.715 -3.450 1.00 0.00 H new ATOM 0 HD2 TYR A 204 24.338 17.113 -4.242 1.00 0.00 H new ATOM 0 HE1 TYR A 204 21.727 21.195 -5.299 1.00 0.00 H new ATOM 0 HE2 TYR A 204 25.061 18.607 -6.079 1.00 0.00 H new ATOM 0 HH TYR A 204 23.064 21.169 -7.306 1.00 0.00 H new ATOM 393 N ILE A 205 20.324 14.599 -2.788 1.00 0.00 N ATOM 394 CA ILE A 205 20.065 13.247 -2.272 1.00 0.00 C ATOM 395 C ILE A 205 21.280 12.336 -2.481 1.00 0.00 C ATOM 396 O ILE A 205 21.840 12.278 -3.574 1.00 0.00 O ATOM 397 CB ILE A 205 18.865 12.640 -3.021 1.00 0.00 C ATOM 398 CG1 ILE A 205 17.820 13.737 -3.296 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.239 11.529 -2.171 1.00 0.00 C ATOM 400 CD1 ILE A 205 16.511 13.104 -3.782 1.00 0.00 C ATOM 0 H ILE A 205 20.404 14.650 -3.804 1.00 0.00 H new ATOM 0 HA ILE A 205 19.858 13.323 -1.205 1.00 0.00 H new ATOM 0 HB ILE A 205 19.203 12.221 -3.969 1.00 0.00 H new ATOM 0 HG12 ILE A 205 17.640 14.314 -2.389 1.00 0.00 H new ATOM 0 HG13 ILE A 205 18.198 14.431 -4.046 1.00 0.00 H new ATOM 0 HG21 ILE A 205 17.389 11.100 -2.702 1.00 0.00 H new ATOM 0 HG22 ILE A 205 18.980 10.752 -1.984 1.00 0.00 H new ATOM 0 HG23 ILE A 205 17.901 11.944 -1.221 1.00 0.00 H new ATOM 0 HD11 ILE A 205 15.778 13.887 -3.974 1.00 0.00 H new ATOM 0 HD12 ILE A 205 16.695 12.546 -4.700 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.128 12.428 -3.018 1.00 0.00 H new ATOM 412 N ASN A 206 21.669 11.612 -1.428 1.00 0.00 N ATOM 413 CA ASN A 206 22.804 10.691 -1.500 1.00 0.00 C ATOM 414 C ASN A 206 22.295 9.248 -1.384 1.00 0.00 C ATOM 415 O ASN A 206 21.681 8.889 -0.378 1.00 0.00 O ATOM 416 CB ASN A 206 23.794 10.986 -0.352 1.00 0.00 C ATOM 417 CG ASN A 206 23.736 12.461 0.040 1.00 0.00 C ATOM 418 OD1 ASN A 206 23.177 13.283 -0.688 1.00 0.00 O ATOM 419 ND2 ASN A 206 24.291 12.849 1.156 1.00 0.00 N ATOM 0 H ASN A 206 21.214 11.647 -0.516 1.00 0.00 H new ATOM 0 HA ASN A 206 23.316 10.823 -2.453 1.00 0.00 H new ATOM 0 HB2 ASN A 206 23.554 10.365 0.511 1.00 0.00 H new ATOM 0 HB3 ASN A 206 24.806 10.726 -0.661 1.00 0.00 H new ATOM 0 HD21 ASN A 206 24.262 13.832 1.425 1.00 0.00 H new ATOM 0 HD22 ASN A 206 24.754 12.169 1.759 1.00 0.00 H new ATOM 426 N HIS A 207 22.546 8.421 -2.404 1.00 0.00 N ATOM 427 CA HIS A 207 22.089 7.025 -2.367 1.00 0.00 C ATOM 428 C HIS A 207 23.191 6.116 -1.828 1.00 0.00 C ATOM 429 O HIS A 207 23.114 4.894 -1.944 1.00 0.00 O ATOM 430 CB HIS A 207 21.661 6.561 -3.768 1.00 0.00 C ATOM 431 CG HIS A 207 21.031 7.713 -4.500 1.00 0.00 C ATOM 432 ND1 HIS A 207 21.339 8.014 -5.818 1.00 0.00 N ATOM 433 CD2 HIS A 207 20.112 8.656 -4.107 1.00 0.00 C ATOM 434 CE1 HIS A 207 20.618 9.096 -6.167 1.00 0.00 C ATOM 435 NE2 HIS A 207 19.855 9.528 -5.159 1.00 0.00 N ATOM 0 H HIS A 207 23.052 8.685 -3.249 1.00 0.00 H new ATOM 0 HA HIS A 207 21.228 6.965 -1.701 1.00 0.00 H new ATOM 0 HB2 HIS A 207 22.524 6.192 -4.321 1.00 0.00 H new ATOM 0 HB3 HIS A 207 20.955 5.734 -3.690 1.00 0.00 H new ATOM 0 HD2 HIS A 207 19.658 8.711 -3.129 1.00 0.00 H new ATOM 0 HE1 HIS A 207 20.652 9.558 -7.142 1.00 0.00 H new ATOM 0 HE2 HIS A 207 19.220 10.326 -5.161 1.00 0.00 H new ATOM 443 N LYS A 208 24.209 6.723 -1.226 1.00 0.00 N ATOM 444 CA LYS A 208 25.316 5.958 -0.659 1.00 0.00 C ATOM 445 C LYS A 208 24.947 5.423 0.719 1.00 0.00 C ATOM 446 O LYS A 208 25.602 4.522 1.241 1.00 0.00 O ATOM 447 CB LYS A 208 26.573 6.832 -0.560 1.00 0.00 C ATOM 448 CG LYS A 208 27.162 7.054 -1.956 1.00 0.00 C ATOM 449 CD LYS A 208 28.425 7.911 -1.844 1.00 0.00 C ATOM 450 CE LYS A 208 29.043 8.102 -3.231 1.00 0.00 C ATOM 451 NZ LYS A 208 28.078 8.821 -4.111 1.00 0.00 N ATOM 0 H LYS A 208 24.291 7.734 -1.118 1.00 0.00 H new ATOM 0 HA LYS A 208 25.522 5.115 -1.318 1.00 0.00 H new ATOM 0 HB2 LYS A 208 26.326 7.790 -0.103 1.00 0.00 H new ATOM 0 HB3 LYS A 208 27.310 6.353 0.084 1.00 0.00 H new ATOM 0 HG2 LYS A 208 27.399 6.096 -2.419 1.00 0.00 H new ATOM 0 HG3 LYS A 208 26.431 7.546 -2.597 1.00 0.00 H new ATOM 0 HD2 LYS A 208 28.181 8.880 -1.407 1.00 0.00 H new ATOM 0 HD3 LYS A 208 29.143 7.432 -1.178 1.00 0.00 H new ATOM 0 HE2 LYS A 208 29.971 8.668 -3.152 1.00 0.00 H new ATOM 0 HE3 LYS A 208 29.296 7.134 -3.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 28.596 9.303 -4.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 27.410 8.139 -4.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 27.554 9.523 -3.551 1.00 0.00 H new ATOM 465 N ASN A 209 23.885 5.974 1.299 1.00 0.00 N ATOM 466 CA ASN A 209 23.426 5.533 2.617 1.00 0.00 C ATOM 467 C ASN A 209 21.951 5.877 2.809 1.00 0.00 C ATOM 468 O ASN A 209 21.434 5.831 3.924 1.00 0.00 O ATOM 469 CB ASN A 209 24.250 6.207 3.717 1.00 0.00 C ATOM 470 CG ASN A 209 25.726 5.832 3.579 1.00 0.00 C ATOM 471 OD1 ASN A 209 26.476 6.420 2.678 1.00 0.00 O flip ATOM 472 ND2 ASN A 209 26.214 4.972 4.311 1.00 0.00 N flip ATOM 0 H ASN A 209 23.328 6.721 0.883 1.00 0.00 H new ATOM 0 HA ASN A 209 23.554 4.452 2.680 1.00 0.00 H new ATOM 0 HB2 ASN A 209 24.135 7.289 3.655 1.00 0.00 H new ATOM 0 HB3 ASN A 209 23.880 5.903 4.696 1.00 0.00 H new ATOM 0 HD21 ASN A 209 25.635 4.512 5.013 1.00 0.00 H new ATOM 0 HD22 ASN A 209 27.198 4.719 4.216 1.00 0.00 H new ATOM 479 N LYS A 210 21.286 6.237 1.717 1.00 0.00 N ATOM 480 CA LYS A 210 19.874 6.609 1.783 1.00 0.00 C ATOM 481 C LYS A 210 19.700 7.795 2.723 1.00 0.00 C ATOM 482 O LYS A 210 18.883 7.762 3.643 1.00 0.00 O ATOM 483 CB LYS A 210 19.024 5.431 2.276 1.00 0.00 C ATOM 484 CG LYS A 210 19.290 4.172 1.434 1.00 0.00 C ATOM 485 CD LYS A 210 18.666 4.313 0.039 1.00 0.00 C ATOM 486 CE LYS A 210 18.892 3.024 -0.752 1.00 0.00 C ATOM 487 NZ LYS A 210 18.212 3.130 -2.074 1.00 0.00 N ATOM 0 H LYS A 210 21.695 6.280 0.784 1.00 0.00 H new ATOM 0 HA LYS A 210 19.540 6.882 0.782 1.00 0.00 H new ATOM 0 HB2 LYS A 210 19.250 5.228 3.323 1.00 0.00 H new ATOM 0 HB3 LYS A 210 17.967 5.692 2.223 1.00 0.00 H new ATOM 0 HG2 LYS A 210 20.364 4.009 1.343 1.00 0.00 H new ATOM 0 HG3 LYS A 210 18.876 3.298 1.937 1.00 0.00 H new ATOM 0 HD2 LYS A 210 17.599 4.517 0.125 1.00 0.00 H new ATOM 0 HD3 LYS A 210 19.111 5.158 -0.487 1.00 0.00 H new ATOM 0 HE2 LYS A 210 19.959 2.852 -0.892 1.00 0.00 H new ATOM 0 HE3 LYS A 210 18.502 2.171 -0.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 18.364 2.254 -2.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 17.192 3.275 -1.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 18.604 3.935 -2.603 1.00 0.00 H new ATOM 501 N THR A 211 20.478 8.848 2.473 1.00 0.00 N ATOM 502 CA THR A 211 20.421 10.064 3.282 1.00 0.00 C ATOM 503 C THR A 211 20.364 11.281 2.372 1.00 0.00 C ATOM 504 O THR A 211 20.655 11.191 1.181 1.00 0.00 O ATOM 505 CB THR A 211 21.659 10.168 4.175 1.00 0.00 C ATOM 506 OG1 THR A 211 22.803 10.393 3.364 1.00 0.00 O ATOM 507 CG2 THR A 211 21.843 8.877 4.973 1.00 0.00 C ATOM 0 H THR A 211 21.158 8.882 1.713 1.00 0.00 H new ATOM 0 HA THR A 211 19.529 10.024 3.907 1.00 0.00 H new ATOM 0 HB THR A 211 21.531 10.997 4.871 1.00 0.00 H new ATOM 0 HG1 THR A 211 23.598 10.462 3.932 1.00 0.00 H new ATOM 0 HG21 THR A 211 22.727 8.963 5.605 1.00 0.00 H new ATOM 0 HG22 THR A 211 20.966 8.707 5.597 1.00 0.00 H new ATOM 0 HG23 THR A 211 21.967 8.040 4.287 1.00 0.00 H new ATOM 515 N THR A 212 19.987 12.420 2.938 1.00 0.00 N ATOM 516 CA THR A 212 19.896 13.657 2.161 1.00 0.00 C ATOM 517 C THR A 212 20.315 14.854 3.008 1.00 0.00 C ATOM 518 O THR A 212 20.264 14.800 4.237 1.00 0.00 O ATOM 519 CB THR A 212 18.464 13.837 1.659 1.00 0.00 C ATOM 520 OG1 THR A 212 18.447 14.878 0.702 1.00 0.00 O ATOM 521 CG2 THR A 212 17.534 14.185 2.828 1.00 0.00 C ATOM 0 H THR A 212 19.741 12.517 3.923 1.00 0.00 H new ATOM 0 HA THR A 212 20.572 13.592 1.308 1.00 0.00 H new ATOM 0 HB THR A 212 18.114 12.910 1.205 1.00 0.00 H new ATOM 0 HG1 THR A 212 17.609 15.380 0.780 1.00 0.00 H new ATOM 0 HG21 THR A 212 16.516 14.311 2.458 1.00 0.00 H new ATOM 0 HG22 THR A 212 17.556 13.380 3.563 1.00 0.00 H new ATOM 0 HG23 THR A 212 17.868 15.112 3.295 1.00 0.00 H new ATOM 529 N SER A 213 20.738 15.937 2.351 1.00 0.00 N ATOM 530 CA SER A 213 21.171 17.134 3.085 1.00 0.00 C ATOM 531 C SER A 213 21.052 18.389 2.214 1.00 0.00 C ATOM 532 O SER A 213 20.935 18.290 0.993 1.00 0.00 O ATOM 533 CB SER A 213 22.625 16.962 3.541 1.00 0.00 C ATOM 534 OG SER A 213 23.034 18.120 4.257 1.00 0.00 O ATOM 0 H SER A 213 20.791 16.013 1.335 1.00 0.00 H new ATOM 0 HA SER A 213 20.523 17.255 3.953 1.00 0.00 H new ATOM 0 HB2 SER A 213 22.718 16.078 4.173 1.00 0.00 H new ATOM 0 HB3 SER A 213 23.273 16.806 2.678 1.00 0.00 H new ATOM 0 HG SER A 213 23.963 18.012 4.551 1.00 0.00 H new ATOM 540 N TRP A 214 21.104 19.570 2.844 1.00 0.00 N ATOM 541 CA TRP A 214 21.018 20.832 2.097 1.00 0.00 C ATOM 542 C TRP A 214 22.398 21.243 1.578 1.00 0.00 C ATOM 543 O TRP A 214 22.526 22.251 0.882 1.00 0.00 O ATOM 544 CB TRP A 214 20.454 21.960 2.979 1.00 0.00 C ATOM 545 CG TRP A 214 19.350 21.415 3.848 1.00 0.00 C ATOM 546 CD1 TRP A 214 19.543 20.657 4.959 1.00 0.00 C ATOM 547 CD2 TRP A 214 17.895 21.561 3.706 1.00 0.00 C ATOM 548 NE1 TRP A 214 18.314 20.338 5.504 1.00 0.00 N ATOM 549 CE2 TRP A 214 17.272 20.868 4.774 1.00 0.00 C ATOM 550 CE3 TRP A 214 17.057 22.216 2.773 1.00 0.00 C ATOM 551 CZ2 TRP A 214 15.881 20.828 4.912 1.00 0.00 C ATOM 552 CZ3 TRP A 214 15.663 22.173 2.915 1.00 0.00 C ATOM 553 CH2 TRP A 214 15.075 21.484 3.979 1.00 0.00 C ATOM 0 H TRP A 214 21.204 19.678 3.853 1.00 0.00 H new ATOM 0 HA TRP A 214 20.345 20.671 1.255 1.00 0.00 H new ATOM 0 HB2 TRP A 214 21.245 22.381 3.599 1.00 0.00 H new ATOM 0 HB3 TRP A 214 20.074 22.769 2.355 1.00 0.00 H new ATOM 0 HD1 TRP A 214 20.502 20.353 5.352 1.00 0.00 H new ATOM 0 HE1 TRP A 214 18.192 19.777 6.347 1.00 0.00 H new ATOM 0 HE3 TRP A 214 17.495 22.753 1.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 15.432 20.293 5.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 15.037 22.678 2.194 1.00 0.00 H new ATOM 0 HH2 TRP A 214 14.000 21.459 4.080 1.00 0.00 H new