USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 201 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: B 442 ASN : amide:sc= 0.15 K(o=0.31,f=-0.96) USER MOD Set 1.2: B 451 LYS NZ :NH3+ -131:sc= 0.16 (180deg=0) USER MOD Set 2.1: B 428 CYS SG : rot -173:sc= -2.65! USER MOD Set 2.2: B 430 ASN : amide:sc= -0.459 K(o=-1.2,f=-8!) USER MOD Set 2.3: B 433 CYS SG : rot 147:sc= 0.254! USER MOD Set 2.4: B 435 ASN : amide:sc= 0.259 K(o=-1.2,f=-2.3) USER MOD Set 2.5: B 437 ASN : amide:sc= 0.252 K(o=-1.2,f=-4.6!) USER MOD Set 2.6: B 444 CYS SG : rot 139:sc= 1.82! USER MOD Set 2.7: B 447 CYS SG : rot -30:sc= -0.711! USER MOD Single : B 427 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 432 THR OG1 : rot 180:sc= 0 USER MOD Single : B 436 MET CE :methyl -168:sc= -1.02 (180deg=-1.24) USER MOD Single : B 439 SER OG : rot 180:sc= 0 USER MOD Single : B 445 ASN : amide:sc= -0.0883 K(o=-0.088,f=-2!) USER MOD Single : B 446 GLN : amide:sc= -0.0146 K(o=-0.015,f=-1.5!) USER MOD Single : B 448 LYS NZ :NH3+ 139:sc= 0.976 (180deg=0.0189) USER MOD ----------------------------------------------------------------- ATOM 155 N TRP B 426 -17.104 14.727 -2.566 1.00 0.00 N ATOM 156 CA TRP B 426 -18.433 15.226 -2.878 1.00 0.00 C ATOM 157 C TRP B 426 -18.449 15.814 -4.284 1.00 0.00 C ATOM 158 O TRP B 426 -17.511 16.494 -4.694 1.00 0.00 O ATOM 159 CB TRP B 426 -18.839 16.262 -1.833 1.00 0.00 C ATOM 160 CG TRP B 426 -17.991 17.495 -1.775 1.00 0.00 C ATOM 161 CD1 TRP B 426 -16.844 17.627 -1.074 1.00 0.00 C ATOM 162 CD2 TRP B 426 -18.170 18.766 -2.473 1.00 0.00 C ATOM 163 NE1 TRP B 426 -16.324 18.890 -1.261 1.00 0.00 N ATOM 164 CE2 TRP B 426 -17.101 19.638 -2.120 1.00 0.00 C ATOM 165 CE3 TRP B 426 -19.151 19.283 -3.336 1.00 0.00 C ATOM 166 CZ2 TRP B 426 -17.010 20.948 -2.597 1.00 0.00 C ATOM 167 CZ3 TRP B 426 -19.069 20.596 -3.827 1.00 0.00 C ATOM 168 CH2 TRP B 426 -18.004 21.427 -3.460 1.00 0.00 C ATOM 0 HA TRP B 426 -19.155 14.410 -2.852 1.00 0.00 H new ATOM 0 HB2 TRP B 426 -19.869 16.561 -2.026 1.00 0.00 H new ATOM 0 HB3 TRP B 426 -18.824 15.787 -0.852 1.00 0.00 H new ATOM 0 HD1 TRP B 426 -16.401 16.858 -0.459 1.00 0.00 H new ATOM 0 HE1 TRP B 426 -15.470 19.229 -0.819 1.00 0.00 H new ATOM 0 HE3 TRP B 426 -19.983 18.659 -3.627 1.00 0.00 H new ATOM 0 HZ2 TRP B 426 -16.186 21.582 -2.305 1.00 0.00 H new ATOM 0 HZ3 TRP B 426 -19.834 20.968 -4.493 1.00 0.00 H new ATOM 0 HH2 TRP B 426 -17.949 22.436 -3.842 1.00 0.00 H new ATOM 179 N LYS B 427 -19.526 15.550 -5.029 1.00 0.00 N ATOM 180 CA LYS B 427 -19.656 16.021 -6.396 1.00 0.00 C ATOM 181 C LYS B 427 -20.311 17.398 -6.413 1.00 0.00 C ATOM 182 O LYS B 427 -21.158 17.696 -5.571 1.00 0.00 O ATOM 183 CB LYS B 427 -20.468 15.009 -7.203 1.00 0.00 C ATOM 184 CG LYS B 427 -20.432 15.347 -8.695 1.00 0.00 C ATOM 185 CD LYS B 427 -21.523 14.588 -9.446 1.00 0.00 C ATOM 186 CE LYS B 427 -22.887 15.193 -9.107 1.00 0.00 C ATOM 187 NZ LYS B 427 -23.972 14.490 -9.817 1.00 0.00 N ATOM 0 H LYS B 427 -20.323 15.007 -4.697 1.00 0.00 H new ATOM 0 HA LYS B 427 -18.670 16.116 -6.851 1.00 0.00 H new ATOM 0 HB2 LYS B 427 -20.070 14.007 -7.043 1.00 0.00 H new ATOM 0 HB3 LYS B 427 -21.500 15.002 -6.852 1.00 0.00 H new ATOM 0 HG2 LYS B 427 -20.567 16.420 -8.833 1.00 0.00 H new ATOM 0 HG3 LYS B 427 -19.455 15.093 -9.107 1.00 0.00 H new ATOM 0 HD2 LYS B 427 -21.346 14.642 -10.520 1.00 0.00 H new ATOM 0 HD3 LYS B 427 -21.502 13.533 -9.172 1.00 0.00 H new ATOM 0 HE2 LYS B 427 -23.056 15.137 -8.032 1.00 0.00 H new ATOM 0 HE3 LYS B 427 -22.897 16.249 -9.376 1.00 0.00 H new ATOM 0 HZ1 LYS B 427 -24.885 14.921 -9.569 1.00 0.00 H new ATOM 0 HZ2 LYS B 427 -23.821 14.565 -10.843 1.00 0.00 H new ATOM 0 HZ3 LYS B 427 -23.975 13.487 -9.540 1.00 0.00 H new ATOM 201 N CYS B 428 -19.917 18.237 -7.371 1.00 0.00 N ATOM 202 CA CYS B 428 -20.465 19.570 -7.526 1.00 0.00 C ATOM 203 C CYS B 428 -21.973 19.487 -7.799 1.00 0.00 C ATOM 204 O CYS B 428 -22.399 18.723 -8.667 1.00 0.00 O ATOM 205 CB CYS B 428 -19.728 20.263 -8.671 1.00 0.00 C ATOM 206 SG CYS B 428 -20.275 21.980 -8.779 1.00 0.00 S ATOM 0 H CYS B 428 -19.204 18.002 -8.062 1.00 0.00 H new ATOM 0 HA CYS B 428 -20.329 20.149 -6.613 1.00 0.00 H new ATOM 0 HB2 CYS B 428 -18.652 20.222 -8.504 1.00 0.00 H new ATOM 0 HB3 CYS B 428 -19.925 19.747 -9.611 1.00 0.00 H new ATOM 0 HG CYS B 428 -19.757 22.535 -9.834 1.00 0.00 H new ATOM 211 N PRO B 429 -22.784 20.267 -7.068 1.00 0.00 N ATOM 212 CA PRO B 429 -24.233 20.270 -7.205 1.00 0.00 C ATOM 213 C PRO B 429 -24.666 20.963 -8.500 1.00 0.00 C ATOM 214 O PRO B 429 -25.826 20.847 -8.900 1.00 0.00 O ATOM 215 CB PRO B 429 -24.746 21.026 -5.982 1.00 0.00 C ATOM 216 CG PRO B 429 -23.596 21.971 -5.627 1.00 0.00 C ATOM 217 CD PRO B 429 -22.349 21.189 -6.037 1.00 0.00 C ATOM 0 HA PRO B 429 -24.636 19.259 -7.258 1.00 0.00 H new ATOM 0 HB2 PRO B 429 -25.660 21.575 -6.206 1.00 0.00 H new ATOM 0 HB3 PRO B 429 -24.975 20.348 -5.160 1.00 0.00 H new ATOM 0 HG2 PRO B 429 -23.672 22.915 -6.166 1.00 0.00 H new ATOM 0 HG3 PRO B 429 -23.588 22.211 -4.564 1.00 0.00 H new ATOM 0 HD2 PRO B 429 -21.574 21.857 -6.411 1.00 0.00 H new ATOM 0 HD3 PRO B 429 -21.925 20.654 -5.187 1.00 0.00 H new ATOM 225 N ASN B 430 -23.752 21.686 -9.154 1.00 0.00 N ATOM 226 CA ASN B 430 -24.057 22.371 -10.402 1.00 0.00 C ATOM 227 C ASN B 430 -24.222 21.316 -11.499 1.00 0.00 C ATOM 228 O ASN B 430 -23.312 20.512 -11.711 1.00 0.00 O ATOM 229 CB ASN B 430 -22.897 23.316 -10.736 1.00 0.00 C ATOM 230 CG ASN B 430 -23.350 24.616 -11.378 1.00 0.00 C ATOM 231 OD1 ASN B 430 -24.507 24.773 -11.751 1.00 0.00 O ATOM 232 ND2 ASN B 430 -22.423 25.558 -11.513 1.00 0.00 N ATOM 0 H ASN B 430 -22.792 21.809 -8.833 1.00 0.00 H new ATOM 0 HA ASN B 430 -24.975 22.952 -10.319 1.00 0.00 H new ATOM 0 HB2 ASN B 430 -22.346 23.542 -9.823 1.00 0.00 H new ATOM 0 HB3 ASN B 430 -22.205 22.808 -11.408 1.00 0.00 H new ATOM 0 HD21 ASN B 430 -22.663 26.452 -11.941 1.00 0.00 H new ATOM 0 HD22 ASN B 430 -21.471 25.387 -11.189 1.00 0.00 H new ATOM 239 N PRO B 431 -25.360 21.297 -12.205 1.00 0.00 N ATOM 240 CA PRO B 431 -25.591 20.360 -13.290 1.00 0.00 C ATOM 241 C PRO B 431 -24.665 20.663 -14.471 1.00 0.00 C ATOM 242 O PRO B 431 -24.472 19.816 -15.338 1.00 0.00 O ATOM 243 CB PRO B 431 -27.059 20.542 -13.674 1.00 0.00 C ATOM 244 CG PRO B 431 -27.386 21.968 -13.225 1.00 0.00 C ATOM 245 CD PRO B 431 -26.499 22.170 -12.004 1.00 0.00 C ATOM 0 HA PRO B 431 -25.381 19.332 -12.996 1.00 0.00 H new ATOM 0 HB2 PRO B 431 -27.209 20.417 -14.746 1.00 0.00 H new ATOM 0 HB3 PRO B 431 -27.695 19.811 -13.175 1.00 0.00 H new ATOM 0 HG2 PRO B 431 -27.165 22.695 -14.006 1.00 0.00 H new ATOM 0 HG3 PRO B 431 -28.442 22.078 -12.977 1.00 0.00 H new ATOM 0 HD2 PRO B 431 -26.185 23.210 -11.914 1.00 0.00 H new ATOM 0 HD3 PRO B 431 -27.030 21.917 -11.087 1.00 0.00 H new ATOM 253 N THR B 432 -24.092 21.869 -14.495 1.00 0.00 N ATOM 254 CA THR B 432 -23.124 22.266 -15.509 1.00 0.00 C ATOM 255 C THR B 432 -21.678 21.955 -15.116 1.00 0.00 C ATOM 256 O THR B 432 -20.753 22.252 -15.870 1.00 0.00 O ATOM 257 CB THR B 432 -23.306 23.740 -15.892 1.00 0.00 C ATOM 258 OG1 THR B 432 -22.614 24.554 -14.972 1.00 0.00 O ATOM 259 CG2 THR B 432 -24.782 24.144 -15.896 1.00 0.00 C ATOM 0 H THR B 432 -24.290 22.596 -13.808 1.00 0.00 H new ATOM 0 HA THR B 432 -23.327 21.658 -16.390 1.00 0.00 H new ATOM 0 HB THR B 432 -22.909 23.874 -16.898 1.00 0.00 H new ATOM 0 HG1 THR B 432 -22.729 25.496 -15.218 1.00 0.00 H new ATOM 0 HG21 THR B 432 -24.871 25.195 -16.172 1.00 0.00 H new ATOM 0 HG22 THR B 432 -25.325 23.532 -16.617 1.00 0.00 H new ATOM 0 HG23 THR B 432 -25.203 23.993 -14.902 1.00 0.00 H new ATOM 267 N CYS B 433 -21.489 21.356 -13.935 1.00 0.00 N ATOM 268 CA CYS B 433 -20.169 21.076 -13.393 1.00 0.00 C ATOM 269 C CYS B 433 -19.989 19.574 -13.163 1.00 0.00 C ATOM 270 O CYS B 433 -19.207 18.923 -13.856 1.00 0.00 O ATOM 271 CB CYS B 433 -20.005 21.854 -12.087 1.00 0.00 C ATOM 272 SG CYS B 433 -18.327 21.649 -11.472 1.00 0.00 S ATOM 0 H CYS B 433 -22.254 21.054 -13.332 1.00 0.00 H new ATOM 0 HA CYS B 433 -19.403 21.390 -14.102 1.00 0.00 H new ATOM 0 HB2 CYS B 433 -20.217 22.910 -12.252 1.00 0.00 H new ATOM 0 HB3 CYS B 433 -20.721 21.497 -11.347 1.00 0.00 H new ATOM 0 HG CYS B 433 -17.955 22.732 -10.857 1.00 0.00 H new ATOM 277 N GLU B 434 -20.726 19.031 -12.186 1.00 0.00 N ATOM 278 CA GLU B 434 -20.679 17.617 -11.821 1.00 0.00 C ATOM 279 C GLU B 434 -19.251 17.125 -11.549 1.00 0.00 C ATOM 280 O GLU B 434 -18.988 15.924 -11.620 1.00 0.00 O ATOM 281 CB GLU B 434 -21.386 16.775 -12.884 1.00 0.00 C ATOM 282 CG GLU B 434 -22.873 17.141 -12.937 1.00 0.00 C ATOM 283 CD GLU B 434 -23.647 16.256 -13.912 1.00 0.00 C ATOM 284 OE1 GLU B 434 -24.893 16.364 -13.913 1.00 0.00 O ATOM 285 OE2 GLU B 434 -22.995 15.481 -14.649 1.00 0.00 O ATOM 0 H GLU B 434 -21.380 19.573 -11.621 1.00 0.00 H new ATOM 0 HA GLU B 434 -21.214 17.498 -10.879 1.00 0.00 H new ATOM 0 HB2 GLU B 434 -20.927 16.943 -13.858 1.00 0.00 H new ATOM 0 HB3 GLU B 434 -21.272 15.715 -12.656 1.00 0.00 H new ATOM 0 HG2 GLU B 434 -23.305 17.047 -11.941 1.00 0.00 H new ATOM 0 HG3 GLU B 434 -22.979 18.185 -13.233 1.00 0.00 H new ATOM 292 N ASN B 435 -18.326 18.038 -11.238 1.00 0.00 N ATOM 293 CA ASN B 435 -16.953 17.675 -10.927 1.00 0.00 C ATOM 294 C ASN B 435 -16.873 16.989 -9.564 1.00 0.00 C ATOM 295 O ASN B 435 -17.580 17.369 -8.634 1.00 0.00 O ATOM 296 CB ASN B 435 -16.086 18.933 -10.936 1.00 0.00 C ATOM 297 CG ASN B 435 -14.626 18.600 -10.666 1.00 0.00 C ATOM 298 OD1 ASN B 435 -14.045 17.745 -11.325 1.00 0.00 O ATOM 299 ND2 ASN B 435 -14.028 19.273 -9.689 1.00 0.00 N ATOM 0 H ASN B 435 -18.512 19.040 -11.197 1.00 0.00 H new ATOM 0 HA ASN B 435 -16.589 16.976 -11.680 1.00 0.00 H new ATOM 0 HB2 ASN B 435 -16.175 19.432 -11.901 1.00 0.00 H new ATOM 0 HB3 ASN B 435 -16.447 19.632 -10.182 1.00 0.00 H new ATOM 0 HD21 ASN B 435 -13.051 19.086 -9.464 1.00 0.00 H new ATOM 0 HD22 ASN B 435 -14.546 19.977 -9.163 1.00 0.00 H new ATOM 306 N MET B 436 -16.009 15.975 -9.444 1.00 0.00 N ATOM 307 CA MET B 436 -15.786 15.296 -8.178 1.00 0.00 C ATOM 308 C MET B 436 -14.771 16.082 -7.351 1.00 0.00 C ATOM 309 O MET B 436 -13.565 15.990 -7.582 1.00 0.00 O ATOM 310 CB MET B 436 -15.290 13.871 -8.445 1.00 0.00 C ATOM 311 CG MET B 436 -15.049 13.113 -7.138 1.00 0.00 C ATOM 312 SD MET B 436 -16.316 11.891 -6.715 1.00 0.00 S ATOM 313 CE MET B 436 -17.626 13.017 -6.197 1.00 0.00 C ATOM 0 H MET B 436 -15.453 15.610 -10.218 1.00 0.00 H new ATOM 0 HA MET B 436 -16.718 15.238 -7.616 1.00 0.00 H new ATOM 0 HB2 MET B 436 -16.023 13.336 -9.049 1.00 0.00 H new ATOM 0 HB3 MET B 436 -14.366 13.907 -9.023 1.00 0.00 H new ATOM 0 HG2 MET B 436 -14.085 12.607 -7.202 1.00 0.00 H new ATOM 0 HG3 MET B 436 -14.977 13.835 -6.325 1.00 0.00 H new ATOM 0 HE1 MET B 436 -18.415 12.453 -5.699 1.00 0.00 H new ATOM 0 HE2 MET B 436 -17.219 13.757 -5.508 1.00 0.00 H new ATOM 0 HE3 MET B 436 -18.037 13.523 -7.070 1.00 0.00 H new ATOM 323 N ASN B 437 -15.255 16.861 -6.384 1.00 0.00 N ATOM 324 CA ASN B 437 -14.402 17.679 -5.535 1.00 0.00 C ATOM 325 C ASN B 437 -13.885 16.865 -4.347 1.00 0.00 C ATOM 326 O ASN B 437 -14.575 15.970 -3.853 1.00 0.00 O ATOM 327 CB ASN B 437 -15.188 18.896 -5.059 1.00 0.00 C ATOM 328 CG ASN B 437 -15.679 19.738 -6.228 1.00 0.00 C ATOM 329 OD1 ASN B 437 -14.892 20.139 -7.085 1.00 0.00 O ATOM 330 ND2 ASN B 437 -16.979 20.010 -6.272 1.00 0.00 N ATOM 0 H ASN B 437 -16.249 16.940 -6.171 1.00 0.00 H new ATOM 0 HA ASN B 437 -13.537 18.014 -6.107 1.00 0.00 H new ATOM 0 HB2 ASN B 437 -16.040 18.569 -4.462 1.00 0.00 H new ATOM 0 HB3 ASN B 437 -14.559 19.505 -4.410 1.00 0.00 H new ATOM 0 HD21 ASN B 437 -17.357 20.570 -7.036 1.00 0.00 H new ATOM 0 HD22 ASN B 437 -17.599 19.659 -5.542 1.00 0.00 H new ATOM 337 N PHE B 438 -12.670 17.179 -3.889 1.00 0.00 N ATOM 338 CA PHE B 438 -12.065 16.502 -2.754 1.00 0.00 C ATOM 339 C PHE B 438 -12.741 16.826 -1.422 1.00 0.00 C ATOM 340 O PHE B 438 -13.424 17.842 -1.298 1.00 0.00 O ATOM 341 CB PHE B 438 -10.550 16.732 -2.711 1.00 0.00 C ATOM 342 CG PHE B 438 -9.748 16.011 -3.781 1.00 0.00 C ATOM 343 CD1 PHE B 438 -8.553 16.579 -4.246 1.00 0.00 C ATOM 344 CD2 PHE B 438 -10.174 14.778 -4.305 1.00 0.00 C ATOM 345 CE1 PHE B 438 -7.777 15.912 -5.205 1.00 0.00 C ATOM 346 CE2 PHE B 438 -9.404 14.118 -5.276 1.00 0.00 C ATOM 347 CZ PHE B 438 -8.202 14.682 -5.724 1.00 0.00 C ATOM 0 H PHE B 438 -12.085 17.908 -4.297 1.00 0.00 H new ATOM 0 HA PHE B 438 -12.232 15.436 -2.907 1.00 0.00 H new ATOM 0 HB2 PHE B 438 -10.360 17.802 -2.798 1.00 0.00 H new ATOM 0 HB3 PHE B 438 -10.181 16.421 -1.734 1.00 0.00 H new ATOM 0 HD1 PHE B 438 -8.229 17.535 -3.863 1.00 0.00 H new ATOM 0 HD2 PHE B 438 -11.097 14.337 -3.959 1.00 0.00 H new ATOM 0 HE1 PHE B 438 -6.849 16.348 -5.544 1.00 0.00 H new ATOM 0 HE2 PHE B 438 -9.739 13.173 -5.679 1.00 0.00 H new ATOM 0 HZ PHE B 438 -7.606 14.171 -6.466 1.00 0.00 H new ATOM 357 N SER B 439 -12.543 15.960 -0.426 1.00 0.00 N ATOM 358 CA SER B 439 -13.229 16.050 0.858 1.00 0.00 C ATOM 359 C SER B 439 -12.898 17.345 1.597 1.00 0.00 C ATOM 360 O SER B 439 -13.736 17.872 2.327 1.00 0.00 O ATOM 361 CB SER B 439 -12.833 14.842 1.703 1.00 0.00 C ATOM 362 OG SER B 439 -13.458 14.899 2.969 1.00 0.00 O ATOM 0 H SER B 439 -11.898 15.173 -0.491 1.00 0.00 H new ATOM 0 HA SER B 439 -14.304 16.056 0.680 1.00 0.00 H new ATOM 0 HB2 SER B 439 -13.118 13.923 1.191 1.00 0.00 H new ATOM 0 HB3 SER B 439 -11.750 14.816 1.826 1.00 0.00 H new ATOM 0 HG SER B 439 -13.196 14.117 3.499 1.00 0.00 H new ATOM 368 N TRP B 440 -11.678 17.864 1.416 1.00 0.00 N ATOM 369 CA TRP B 440 -11.240 19.049 2.136 1.00 0.00 C ATOM 370 C TRP B 440 -11.736 20.349 1.499 1.00 0.00 C ATOM 371 O TRP B 440 -11.621 21.411 2.112 1.00 0.00 O ATOM 372 CB TRP B 440 -9.715 19.044 2.270 1.00 0.00 C ATOM 373 CG TRP B 440 -8.962 18.759 1.013 1.00 0.00 C ATOM 374 CD1 TRP B 440 -8.540 17.542 0.606 1.00 0.00 C ATOM 375 CD2 TRP B 440 -8.583 19.680 -0.054 1.00 0.00 C ATOM 376 NE1 TRP B 440 -7.896 17.652 -0.607 1.00 0.00 N ATOM 377 CE2 TRP B 440 -7.886 18.954 -1.059 1.00 0.00 C ATOM 378 CE3 TRP B 440 -8.750 21.065 -0.264 1.00 0.00 C ATOM 379 CZ2 TRP B 440 -7.360 19.572 -2.198 1.00 0.00 C ATOM 380 CZ3 TRP B 440 -8.231 21.688 -1.407 1.00 0.00 C ATOM 381 CH2 TRP B 440 -7.533 20.948 -2.371 1.00 0.00 C ATOM 0 H TRP B 440 -10.983 17.478 0.777 1.00 0.00 H new ATOM 0 HA TRP B 440 -11.687 19.011 3.129 1.00 0.00 H new ATOM 0 HB2 TRP B 440 -9.398 20.015 2.651 1.00 0.00 H new ATOM 0 HB3 TRP B 440 -9.435 18.301 3.017 1.00 0.00 H new ATOM 0 HD1 TRP B 440 -8.686 16.621 1.150 1.00 0.00 H new ATOM 0 HE1 TRP B 440 -7.479 16.868 -1.108 1.00 0.00 H new ATOM 0 HE3 TRP B 440 -9.285 21.653 0.466 1.00 0.00 H new ATOM 0 HZ2 TRP B 440 -6.826 18.992 -2.936 1.00 0.00 H new ATOM 0 HZ3 TRP B 440 -8.370 22.750 -1.546 1.00 0.00 H new ATOM 0 HH2 TRP B 440 -7.130 21.439 -3.244 1.00 0.00 H new ATOM 392 N ARG B 441 -12.283 20.281 0.281 1.00 0.00 N ATOM 393 CA ARG B 441 -12.846 21.455 -0.370 1.00 0.00 C ATOM 394 C ARG B 441 -14.219 21.782 0.201 1.00 0.00 C ATOM 395 O ARG B 441 -14.969 20.878 0.570 1.00 0.00 O ATOM 396 CB ARG B 441 -12.947 21.237 -1.882 1.00 0.00 C ATOM 397 CG ARG B 441 -11.562 21.215 -2.525 1.00 0.00 C ATOM 398 CD ARG B 441 -11.702 21.224 -4.047 1.00 0.00 C ATOM 399 NE ARG B 441 -10.392 21.235 -4.702 1.00 0.00 N ATOM 400 CZ ARG B 441 -9.625 22.321 -4.827 1.00 0.00 C ATOM 401 NH1 ARG B 441 -10.034 23.501 -4.359 1.00 0.00 N ATOM 402 NH2 ARG B 441 -8.443 22.222 -5.425 1.00 0.00 N ATOM 0 H ARG B 441 -12.345 19.424 -0.269 1.00 0.00 H new ATOM 0 HA ARG B 441 -12.180 22.297 -0.180 1.00 0.00 H new ATOM 0 HB2 ARG B 441 -13.461 20.297 -2.084 1.00 0.00 H new ATOM 0 HB3 ARG B 441 -13.547 22.030 -2.328 1.00 0.00 H new ATOM 0 HG2 ARG B 441 -10.985 22.080 -2.198 1.00 0.00 H new ATOM 0 HG3 ARG B 441 -11.016 20.328 -2.205 1.00 0.00 H new ATOM 0 HD2 ARG B 441 -12.264 20.347 -4.368 1.00 0.00 H new ATOM 0 HD3 ARG B 441 -12.273 22.099 -4.357 1.00 0.00 H new ATOM 0 HE ARG B 441 -10.043 20.357 -5.087 1.00 0.00 H new ATOM 0 HH11 ARG B 441 -10.941 23.581 -3.900 1.00 0.00 H new ATOM 0 HH12 ARG B 441 -9.439 24.324 -4.460 1.00 0.00 H new ATOM 0 HH21 ARG B 441 -8.127 21.321 -5.785 1.00 0.00 H new ATOM 0 HH22 ARG B 441 -7.851 23.047 -5.525 1.00 0.00 H new ATOM 416 N ASN B 442 -14.548 23.074 0.267 1.00 0.00 N ATOM 417 CA ASN B 442 -15.868 23.533 0.680 1.00 0.00 C ATOM 418 C ASN B 442 -16.601 24.173 -0.500 1.00 0.00 C ATOM 419 O ASN B 442 -17.777 24.523 -0.385 1.00 0.00 O ATOM 420 CB ASN B 442 -15.729 24.509 1.851 1.00 0.00 C ATOM 421 CG ASN B 442 -15.148 23.833 3.086 1.00 0.00 C ATOM 422 OD1 ASN B 442 -15.361 22.642 3.311 1.00 0.00 O ATOM 423 ND2 ASN B 442 -14.409 24.585 3.894 1.00 0.00 N ATOM 0 H ASN B 442 -13.903 23.829 0.034 1.00 0.00 H new ATOM 0 HA ASN B 442 -16.462 22.682 1.013 1.00 0.00 H new ATOM 0 HB2 ASN B 442 -15.089 25.341 1.557 1.00 0.00 H new ATOM 0 HB3 ASN B 442 -16.706 24.929 2.092 1.00 0.00 H new ATOM 0 HD21 ASN B 442 -13.996 24.178 4.734 1.00 0.00 H new ATOM 0 HD22 ASN B 442 -14.254 25.569 3.675 1.00 0.00 H new ATOM 430 N GLU B 443 -15.909 24.328 -1.628 1.00 0.00 N ATOM 431 CA GLU B 443 -16.481 24.885 -2.843 1.00 0.00 C ATOM 432 C GLU B 443 -15.972 24.117 -4.055 1.00 0.00 C ATOM 433 O GLU B 443 -14.939 23.451 -3.992 1.00 0.00 O ATOM 434 CB GLU B 443 -16.125 26.367 -2.976 1.00 0.00 C ATOM 435 CG GLU B 443 -16.650 27.179 -1.793 1.00 0.00 C ATOM 436 CD GLU B 443 -16.375 28.672 -1.976 1.00 0.00 C ATOM 437 OE1 GLU B 443 -16.857 29.448 -1.119 1.00 0.00 O ATOM 438 OE2 GLU B 443 -15.687 29.027 -2.963 1.00 0.00 O ATOM 0 H GLU B 443 -14.927 24.067 -1.720 1.00 0.00 H new ATOM 0 HA GLU B 443 -17.566 24.793 -2.790 1.00 0.00 H new ATOM 0 HB2 GLU B 443 -15.043 26.477 -3.042 1.00 0.00 H new ATOM 0 HB3 GLU B 443 -16.543 26.761 -3.903 1.00 0.00 H new ATOM 0 HG2 GLU B 443 -17.722 27.015 -1.685 1.00 0.00 H new ATOM 0 HG3 GLU B 443 -16.180 26.831 -0.873 1.00 0.00 H new ATOM 445 N CYS B 444 -16.706 24.212 -5.167 1.00 0.00 N ATOM 446 CA CYS B 444 -16.366 23.504 -6.383 1.00 0.00 C ATOM 447 C CYS B 444 -15.036 24.003 -6.940 1.00 0.00 C ATOM 448 O CYS B 444 -14.706 25.187 -6.833 1.00 0.00 O ATOM 449 CB CYS B 444 -17.486 23.675 -7.402 1.00 0.00 C ATOM 450 SG CYS B 444 -17.065 22.734 -8.882 1.00 0.00 S ATOM 0 H CYS B 444 -17.548 24.783 -5.240 1.00 0.00 H new ATOM 0 HA CYS B 444 -16.254 22.443 -6.161 1.00 0.00 H new ATOM 0 HB2 CYS B 444 -18.431 23.325 -6.987 1.00 0.00 H new ATOM 0 HB3 CYS B 444 -17.616 24.729 -7.648 1.00 0.00 H new ATOM 0 HG CYS B 444 -18.128 22.138 -9.334 1.00 0.00 H new ATOM 455 N ASN B 445 -14.273 23.090 -7.535 1.00 0.00 N ATOM 456 CA ASN B 445 -12.958 23.392 -8.070 1.00 0.00 C ATOM 457 C ASN B 445 -13.066 24.045 -9.450 1.00 0.00 C ATOM 458 O ASN B 445 -12.044 24.394 -10.041 1.00 0.00 O ATOM 459 CB ASN B 445 -12.176 22.083 -8.171 1.00 0.00 C ATOM 460 CG ASN B 445 -10.673 22.296 -8.063 1.00 0.00 C ATOM 461 OD1 ASN B 445 -10.209 23.393 -7.770 1.00 0.00 O ATOM 462 ND2 ASN B 445 -9.913 21.237 -8.296 1.00 0.00 N ATOM 0 H ASN B 445 -14.555 22.117 -7.658 1.00 0.00 H new ATOM 0 HA ASN B 445 -12.447 24.094 -7.411 1.00 0.00 H new ATOM 0 HB2 ASN B 445 -12.502 21.406 -7.381 1.00 0.00 H new ATOM 0 HB3 ASN B 445 -12.404 21.599 -9.120 1.00 0.00 H new ATOM 0 HD21 ASN B 445 -8.898 21.314 -8.235 1.00 0.00 H new ATOM 0 HD22 ASN B 445 -10.343 20.344 -8.537 1.00 0.00 H new ATOM 469 N GLN B 446 -14.289 24.207 -9.970 1.00 0.00 N ATOM 470 CA GLN B 446 -14.480 24.656 -11.344 1.00 0.00 C ATOM 471 C GLN B 446 -15.533 25.752 -11.455 1.00 0.00 C ATOM 472 O GLN B 446 -15.436 26.615 -12.330 1.00 0.00 O ATOM 473 CB GLN B 446 -14.897 23.455 -12.193 1.00 0.00 C ATOM 474 CG GLN B 446 -13.914 22.297 -12.011 1.00 0.00 C ATOM 475 CD GLN B 446 -13.938 21.322 -13.184 1.00 0.00 C ATOM 476 OE1 GLN B 446 -14.684 21.495 -14.142 1.00 0.00 O ATOM 477 NE2 GLN B 446 -13.109 20.285 -13.111 1.00 0.00 N ATOM 0 H GLN B 446 -15.154 24.033 -9.458 1.00 0.00 H new ATOM 0 HA GLN B 446 -13.540 25.079 -11.699 1.00 0.00 H new ATOM 0 HB2 GLN B 446 -15.900 23.135 -11.911 1.00 0.00 H new ATOM 0 HB3 GLN B 446 -14.938 23.742 -13.244 1.00 0.00 H new ATOM 0 HG2 GLN B 446 -12.906 22.695 -11.894 1.00 0.00 H new ATOM 0 HG3 GLN B 446 -14.154 21.762 -11.092 1.00 0.00 H new ATOM 0 HE21 GLN B 446 -12.503 20.173 -12.299 1.00 0.00 H new ATOM 0 HE22 GLN B 446 -13.079 19.601 -13.867 1.00 0.00 H new ATOM 486 N CYS B 447 -16.537 25.725 -10.575 1.00 0.00 N ATOM 487 CA CYS B 447 -17.615 26.705 -10.588 1.00 0.00 C ATOM 488 C CYS B 447 -17.850 27.318 -9.204 1.00 0.00 C ATOM 489 O CYS B 447 -18.777 28.108 -9.028 1.00 0.00 O ATOM 490 CB CYS B 447 -18.885 26.056 -11.147 1.00 0.00 C ATOM 491 SG CYS B 447 -19.307 24.606 -10.155 1.00 0.00 S ATOM 0 H CYS B 447 -16.622 25.025 -9.838 1.00 0.00 H new ATOM 0 HA CYS B 447 -17.327 27.531 -11.238 1.00 0.00 H new ATOM 0 HB2 CYS B 447 -19.708 26.771 -11.134 1.00 0.00 H new ATOM 0 HB3 CYS B 447 -18.731 25.766 -12.187 1.00 0.00 H new ATOM 0 HG CYS B 447 -18.221 24.081 -9.670 1.00 0.00 H new ATOM 496 N LYS B 448 -17.012 26.958 -8.224 1.00 0.00 N ATOM 497 CA LYS B 448 -17.060 27.513 -6.874 1.00 0.00 C ATOM 498 C LYS B 448 -18.424 27.346 -6.196 1.00 0.00 C ATOM 499 O LYS B 448 -18.722 28.043 -5.229 1.00 0.00 O ATOM 500 CB LYS B 448 -16.594 28.974 -6.882 1.00 0.00 C ATOM 501 CG LYS B 448 -15.102 29.048 -7.211 1.00 0.00 C ATOM 502 CD LYS B 448 -14.633 30.502 -7.297 1.00 0.00 C ATOM 503 CE LYS B 448 -14.940 31.271 -6.009 1.00 0.00 C ATOM 504 NZ LYS B 448 -14.296 30.651 -4.836 1.00 0.00 N ATOM 0 H LYS B 448 -16.275 26.265 -8.352 1.00 0.00 H new ATOM 0 HA LYS B 448 -16.367 26.933 -6.264 1.00 0.00 H new ATOM 0 HB2 LYS B 448 -17.165 29.542 -7.617 1.00 0.00 H new ATOM 0 HB3 LYS B 448 -16.783 29.429 -5.910 1.00 0.00 H new ATOM 0 HG2 LYS B 448 -14.530 28.522 -6.446 1.00 0.00 H new ATOM 0 HG3 LYS B 448 -14.909 28.543 -8.157 1.00 0.00 H new ATOM 0 HD2 LYS B 448 -13.561 30.528 -7.490 1.00 0.00 H new ATOM 0 HD3 LYS B 448 -15.120 30.993 -8.139 1.00 0.00 H new ATOM 0 HE2 LYS B 448 -14.598 32.301 -6.110 1.00 0.00 H new ATOM 0 HE3 LYS B 448 -16.018 31.307 -5.855 1.00 0.00 H new ATOM 0 HZ1 LYS B 448 -13.912 31.394 -4.218 1.00 0.00 H new ATOM 0 HZ2 LYS B 448 -14.998 30.092 -4.310 1.00 0.00 H new ATOM 0 HZ3 LYS B 448 -13.524 30.030 -5.152 1.00 0.00 H new ATOM 518 N ALA B 449 -19.256 26.430 -6.696 1.00 0.00 N ATOM 519 CA ALA B 449 -20.523 26.131 -6.049 1.00 0.00 C ATOM 520 C ALA B 449 -20.251 25.529 -4.670 1.00 0.00 C ATOM 521 O ALA B 449 -19.335 24.721 -4.526 1.00 0.00 O ATOM 522 CB ALA B 449 -21.330 25.166 -6.915 1.00 0.00 C ATOM 0 H ALA B 449 -19.072 25.889 -7.541 1.00 0.00 H new ATOM 0 HA ALA B 449 -21.104 27.045 -5.926 1.00 0.00 H new ATOM 0 HB1 ALA B 449 -22.279 24.945 -6.426 1.00 0.00 H new ATOM 0 HB2 ALA B 449 -21.520 25.621 -7.887 1.00 0.00 H new ATOM 0 HB3 ALA B 449 -20.768 24.242 -7.051 1.00 0.00 H new ATOM 528 N PRO B 450 -21.030 25.908 -3.651 1.00 0.00 N ATOM 529 CA PRO B 450 -20.806 25.469 -2.283 1.00 0.00 C ATOM 530 C PRO B 450 -21.116 23.981 -2.124 1.00 0.00 C ATOM 531 O PRO B 450 -22.012 23.455 -2.785 1.00 0.00 O ATOM 532 CB PRO B 450 -21.743 26.323 -1.427 1.00 0.00 C ATOM 533 CG PRO B 450 -22.866 26.716 -2.389 1.00 0.00 C ATOM 534 CD PRO B 450 -22.169 26.795 -3.744 1.00 0.00 C ATOM 0 HA PRO B 450 -19.765 25.591 -1.985 1.00 0.00 H new ATOM 0 HB2 PRO B 450 -22.126 25.763 -0.574 1.00 0.00 H new ATOM 0 HB3 PRO B 450 -21.232 27.200 -1.030 1.00 0.00 H new ATOM 0 HG2 PRO B 450 -23.667 25.977 -2.393 1.00 0.00 H new ATOM 0 HG3 PRO B 450 -23.314 27.670 -2.113 1.00 0.00 H new ATOM 0 HD2 PRO B 450 -22.839 26.489 -4.547 1.00 0.00 H new ATOM 0 HD3 PRO B 450 -21.854 27.815 -3.963 1.00 0.00 H new ATOM 542 N LYS B 451 -20.371 23.307 -1.243 1.00 0.00 N ATOM 543 CA LYS B 451 -20.634 21.913 -0.903 1.00 0.00 C ATOM 544 C LYS B 451 -21.975 21.789 -0.164 1.00 0.00 C ATOM 545 O LYS B 451 -22.835 21.028 -0.607 1.00 0.00 O ATOM 546 CB LYS B 451 -19.462 21.353 -0.089 1.00 0.00 C ATOM 547 CG LYS B 451 -19.740 19.931 0.413 1.00 0.00 C ATOM 548 CD LYS B 451 -19.036 19.686 1.751 1.00 0.00 C ATOM 549 CE LYS B 451 -17.563 20.073 1.645 1.00 0.00 C ATOM 550 NZ LYS B 451 -16.847 19.830 2.911 1.00 0.00 N ATOM 0 H LYS B 451 -19.575 23.712 -0.751 1.00 0.00 H new ATOM 0 HA LYS B 451 -20.718 21.318 -1.812 1.00 0.00 H new ATOM 0 HB2 LYS B 451 -18.562 21.351 -0.703 1.00 0.00 H new ATOM 0 HB3 LYS B 451 -19.266 22.006 0.761 1.00 0.00 H new ATOM 0 HG2 LYS B 451 -20.814 19.783 0.528 1.00 0.00 H new ATOM 0 HG3 LYS B 451 -19.396 19.205 -0.324 1.00 0.00 H new ATOM 0 HD2 LYS B 451 -19.518 20.268 2.537 1.00 0.00 H new ATOM 0 HD3 LYS B 451 -19.125 18.637 2.031 1.00 0.00 H new ATOM 0 HE2 LYS B 451 -17.093 19.502 0.845 1.00 0.00 H new ATOM 0 HE3 LYS B 451 -17.481 21.126 1.376 1.00 0.00 H new ATOM 0 HZ1 LYS B 451 -16.299 20.676 3.168 1.00 0.00 H new ATOM 0 HZ2 LYS B 451 -17.534 19.621 3.664 1.00 0.00 H new ATOM 0 HZ3 LYS B 451 -16.203 19.022 2.796 1.00 0.00 H new ATOM 564 N PRO B 452 -22.173 22.518 0.949 1.00 0.00 N ATOM 565 CA PRO B 452 -23.459 22.604 1.614 1.00 0.00 C ATOM 566 C PRO B 452 -24.471 23.343 0.739 1.00 0.00 C ATOM 567 O PRO B 452 -24.111 23.921 -0.285 1.00 0.00 O ATOM 568 CB PRO B 452 -23.202 23.364 2.916 1.00 0.00 C ATOM 569 CG PRO B 452 -21.954 24.193 2.620 1.00 0.00 C ATOM 570 CD PRO B 452 -21.178 23.311 1.649 1.00 0.00 C ATOM 0 HA PRO B 452 -23.880 21.617 1.807 1.00 0.00 H new ATOM 0 HB2 PRO B 452 -24.048 23.998 3.182 1.00 0.00 H new ATOM 0 HB3 PRO B 452 -23.040 22.682 3.751 1.00 0.00 H new ATOM 0 HG2 PRO B 452 -22.205 25.157 2.177 1.00 0.00 H new ATOM 0 HG3 PRO B 452 -21.382 24.398 3.525 1.00 0.00 H new ATOM 0 HD2 PRO B 452 -20.598 23.915 0.951 1.00 0.00 H new ATOM 0 HD3 PRO B 452 -20.472 22.672 2.180 1.00 0.00 H new