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= 0.196 K(o=0.41,f=-1.3) USER MOD Set 1.2: B 451 LYS NZ :NH3+ -130:sc= 0.216 (180deg=0) USER MOD Set 2.1: B 428 CYS SG : rot -174:sc= -2.29! USER MOD Set 2.2: B 430 ASN : amide:sc= 0.0118 K(o=-1,f=-7.5!) USER MOD Set 2.3: B 433 CYS SG : rot 149:sc= 0.159! USER MOD Set 2.4: B 435 ASN : amide:sc=-0.00206 X(o=-1,f=-1.5) USER MOD Set 2.5: B 437 ASN : amide:sc= -0.281 K(o=-1,f=-2.6) USER MOD Set 2.6: B 444 CYS SG : rot 132:sc= 2.04! USER MOD Set 2.7: B 447 CYS SG : rot -31:sc= -0.644! 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 165:sc= -0.084 (180deg=-0.905) USER MOD Single : B 439 SER OG : rot 180:sc= 0 USER MOD Single : B 445 ASN : amide:sc= -0.119 K(o=-0.12,f=-2.1!) USER MOD Single : B 446 GLN : amide:sc= -0.0162 K(o=-0.016,f=-1.2) USER MOD Single : B 448 LYS NZ :NH3+ -171:sc= -0.0173 (180deg=-0.143) USER MOD ----------------------------------------------------------------- ATOM 155 N TRP B 426 -17.197 14.629 -2.580 1.00 0.00 N ATOM 156 CA TRP B 426 -18.518 15.119 -2.942 1.00 0.00 C ATOM 157 C TRP B 426 -18.516 15.701 -4.353 1.00 0.00 C ATOM 158 O TRP B 426 -17.564 16.367 -4.754 1.00 0.00 O ATOM 159 CB TRP B 426 -18.961 16.153 -1.906 1.00 0.00 C ATOM 160 CG TRP B 426 -18.097 17.375 -1.814 1.00 0.00 C ATOM 161 CD1 TRP B 426 -16.965 17.481 -1.084 1.00 0.00 C ATOM 162 CD2 TRP B 426 -18.241 18.654 -2.504 1.00 0.00 C ATOM 163 NE1 TRP B 426 -16.418 18.735 -1.253 1.00 0.00 N ATOM 164 CE2 TRP B 426 -17.165 19.503 -2.120 1.00 0.00 C ATOM 165 CE3 TRP B 426 -19.201 19.197 -3.381 1.00 0.00 C ATOM 166 CZ2 TRP B 426 -17.042 20.815 -2.587 1.00 0.00 C ATOM 167 CZ3 TRP B 426 -19.081 20.513 -3.858 1.00 0.00 C ATOM 168 CH2 TRP B 426 -18.011 21.323 -3.457 1.00 0.00 C ATOM 0 HA TRP B 426 -19.229 14.293 -2.944 1.00 0.00 H new ATOM 0 HB2 TRP B 426 -19.979 16.464 -2.139 1.00 0.00 H new ATOM 0 HB3 TRP B 426 -18.990 15.674 -0.927 1.00 0.00 H new ATOM 0 HD1 TRP B 426 -16.551 16.701 -0.462 1.00 0.00 H new ATOM 0 HE1 TRP B 426 -15.566 19.055 -0.793 1.00 0.00 H new ATOM 0 HE3 TRP B 426 -20.041 18.593 -3.691 1.00 0.00 H new ATOM 0 HZ2 TRP B 426 -16.208 21.429 -2.279 1.00 0.00 H new ATOM 0 HZ3 TRP B 426 -19.821 20.904 -4.541 1.00 0.00 H new ATOM 0 HH2 TRP B 426 -17.935 22.338 -3.819 1.00 0.00 H new ATOM 179 N LYS B 427 -19.586 15.446 -5.107 1.00 0.00 N ATOM 180 CA LYS B 427 -19.707 15.932 -6.476 1.00 0.00 C ATOM 181 C LYS B 427 -20.335 17.323 -6.480 1.00 0.00 C ATOM 182 O LYS B 427 -21.146 17.645 -5.612 1.00 0.00 O ATOM 183 CB LYS B 427 -20.552 14.953 -7.292 1.00 0.00 C ATOM 184 CG LYS B 427 -20.317 15.187 -8.785 1.00 0.00 C ATOM 185 CD LYS B 427 -21.383 14.478 -9.619 1.00 0.00 C ATOM 186 CE LYS B 427 -22.736 15.166 -9.419 1.00 0.00 C ATOM 187 NZ LYS B 427 -23.796 14.500 -10.204 1.00 0.00 N ATOM 0 H LYS B 427 -20.386 14.901 -4.786 1.00 0.00 H new ATOM 0 HA LYS B 427 -18.718 16.002 -6.928 1.00 0.00 H new ATOM 0 HB2 LYS B 427 -20.292 13.927 -7.030 1.00 0.00 H new ATOM 0 HB3 LYS B 427 -21.608 15.085 -7.055 1.00 0.00 H new ATOM 0 HG2 LYS B 427 -20.334 16.256 -8.997 1.00 0.00 H new ATOM 0 HG3 LYS B 427 -19.328 14.822 -9.064 1.00 0.00 H new ATOM 0 HD2 LYS B 427 -21.106 14.498 -10.673 1.00 0.00 H new ATOM 0 HD3 LYS B 427 -21.450 13.430 -9.326 1.00 0.00 H new ATOM 0 HE2 LYS B 427 -23.001 15.153 -8.362 1.00 0.00 H new ATOM 0 HE3 LYS B 427 -22.662 16.212 -9.717 1.00 0.00 H new ATOM 0 HZ1 LYS B 427 -24.701 14.988 -10.049 1.00 0.00 H new ATOM 0 HZ2 LYS B 427 -23.553 14.534 -11.215 1.00 0.00 H new ATOM 0 HZ3 LYS B 427 -23.881 13.508 -9.902 1.00 0.00 H new ATOM 201 N CYS B 428 -19.960 18.149 -7.460 1.00 0.00 N ATOM 202 CA CYS B 428 -20.495 19.489 -7.593 1.00 0.00 C ATOM 203 C CYS B 428 -22.003 19.432 -7.864 1.00 0.00 C ATOM 204 O CYS B 428 -22.439 18.691 -8.746 1.00 0.00 O ATOM 205 CB CYS B 428 -19.758 20.197 -8.732 1.00 0.00 C ATOM 206 SG CYS B 428 -20.235 21.939 -8.752 1.00 0.00 S ATOM 0 H CYS B 428 -19.279 17.900 -8.177 1.00 0.00 H new ATOM 0 HA CYS B 428 -20.347 20.046 -6.668 1.00 0.00 H new ATOM 0 HB2 CYS B 428 -18.680 20.104 -8.598 1.00 0.00 H new ATOM 0 HB3 CYS B 428 -20.002 19.729 -9.686 1.00 0.00 H new ATOM 0 HG CYS B 428 -19.707 22.522 -9.787 1.00 0.00 H new ATOM 211 N PRO B 429 -22.807 20.208 -7.116 1.00 0.00 N ATOM 212 CA PRO B 429 -24.250 20.241 -7.268 1.00 0.00 C ATOM 213 C PRO B 429 -24.671 20.993 -8.531 1.00 0.00 C ATOM 214 O PRO B 429 -25.829 20.913 -8.936 1.00 0.00 O ATOM 215 CB PRO B 429 -24.759 20.968 -6.020 1.00 0.00 C ATOM 216 CG PRO B 429 -23.594 21.875 -5.621 1.00 0.00 C ATOM 217 CD PRO B 429 -22.360 21.089 -6.057 1.00 0.00 C ATOM 0 HA PRO B 429 -24.661 19.237 -7.368 1.00 0.00 H new ATOM 0 HB2 PRO B 429 -25.659 21.545 -6.233 1.00 0.00 H new ATOM 0 HB3 PRO B 429 -25.010 20.267 -5.224 1.00 0.00 H new ATOM 0 HG2 PRO B 429 -23.650 22.842 -6.120 1.00 0.00 H new ATOM 0 HG3 PRO B 429 -23.587 22.070 -4.549 1.00 0.00 H new ATOM 0 HD2 PRO B 429 -21.575 21.758 -6.410 1.00 0.00 H new ATOM 0 HD3 PRO B 429 -21.944 20.521 -5.225 1.00 0.00 H new ATOM 225 N ASN B 430 -23.741 21.722 -9.157 1.00 0.00 N ATOM 226 CA ASN B 430 -24.031 22.469 -10.371 1.00 0.00 C ATOM 227 C ASN B 430 -24.213 21.475 -11.523 1.00 0.00 C ATOM 228 O ASN B 430 -23.327 20.654 -11.765 1.00 0.00 O ATOM 229 CB ASN B 430 -22.856 23.418 -10.648 1.00 0.00 C ATOM 230 CG ASN B 430 -23.289 24.818 -11.060 1.00 0.00 C ATOM 231 OD1 ASN B 430 -24.463 25.083 -11.286 1.00 0.00 O ATOM 232 ND2 ASN B 430 -22.320 25.723 -11.158 1.00 0.00 N ATOM 0 H ASN B 430 -22.777 21.806 -8.835 1.00 0.00 H new ATOM 0 HA ASN B 430 -24.943 23.056 -10.266 1.00 0.00 H new ATOM 0 HB2 ASN B 430 -22.236 23.487 -9.754 1.00 0.00 H new ATOM 0 HB3 ASN B 430 -22.234 22.993 -11.435 1.00 0.00 H new ATOM 0 HD21 ASN B 430 -22.542 26.681 -11.430 1.00 0.00 H new ATOM 0 HD22 ASN B 430 -21.355 25.460 -10.961 1.00 0.00 H new ATOM 239 N PRO B 431 -25.345 21.528 -12.242 1.00 0.00 N ATOM 240 CA PRO B 431 -25.631 20.604 -13.326 1.00 0.00 C ATOM 241 C PRO B 431 -24.707 20.848 -14.519 1.00 0.00 C ATOM 242 O PRO B 431 -24.548 19.970 -15.366 1.00 0.00 O ATOM 243 CB PRO B 431 -27.095 20.851 -13.696 1.00 0.00 C ATOM 244 CG PRO B 431 -27.358 22.286 -13.242 1.00 0.00 C ATOM 245 CD PRO B 431 -26.425 22.474 -12.050 1.00 0.00 C ATOM 0 HA PRO B 431 -25.463 19.569 -13.027 1.00 0.00 H new ATOM 0 HB2 PRO B 431 -27.260 20.735 -14.767 1.00 0.00 H new ATOM 0 HB3 PRO B 431 -27.757 20.146 -13.193 1.00 0.00 H new ATOM 0 HG2 PRO B 431 -27.141 23.001 -14.035 1.00 0.00 H new ATOM 0 HG3 PRO B 431 -28.401 22.430 -12.959 1.00 0.00 H new ATOM 0 HD2 PRO B 431 -26.047 23.495 -12.006 1.00 0.00 H new ATOM 0 HD3 PRO B 431 -26.947 22.287 -11.111 1.00 0.00 H new ATOM 253 N THR B 432 -24.096 22.037 -14.584 1.00 0.00 N ATOM 254 CA THR B 432 -23.127 22.368 -15.626 1.00 0.00 C ATOM 255 C THR B 432 -21.695 22.010 -15.237 1.00 0.00 C ATOM 256 O THR B 432 -20.784 22.105 -16.059 1.00 0.00 O ATOM 257 CB THR B 432 -23.252 23.837 -16.046 1.00 0.00 C ATOM 258 OG1 THR B 432 -22.516 24.643 -15.154 1.00 0.00 O ATOM 259 CG2 THR B 432 -24.711 24.294 -16.052 1.00 0.00 C ATOM 0 H THR B 432 -24.261 22.791 -13.917 1.00 0.00 H new ATOM 0 HA THR B 432 -23.368 21.749 -16.490 1.00 0.00 H new ATOM 0 HB THR B 432 -22.859 23.935 -17.058 1.00 0.00 H new ATOM 0 HG1 THR B 432 -22.593 25.582 -15.422 1.00 0.00 H new ATOM 0 HG21 THR B 432 -24.763 25.340 -16.354 1.00 0.00 H new ATOM 0 HG22 THR B 432 -25.280 23.685 -16.754 1.00 0.00 H new ATOM 0 HG23 THR B 432 -25.131 24.184 -15.052 1.00 0.00 H new ATOM 267 N CYS B 433 -21.498 21.596 -13.981 1.00 0.00 N ATOM 268 CA CYS B 433 -20.185 21.287 -13.447 1.00 0.00 C ATOM 269 C CYS B 433 -20.017 19.776 -13.294 1.00 0.00 C ATOM 270 O CYS B 433 -19.247 19.160 -14.032 1.00 0.00 O ATOM 271 CB CYS B 433 -20.024 21.995 -12.104 1.00 0.00 C ATOM 272 SG CYS B 433 -18.361 21.712 -11.469 1.00 0.00 S ATOM 0 H CYS B 433 -22.255 21.468 -13.309 1.00 0.00 H new ATOM 0 HA CYS B 433 -19.413 21.637 -14.132 1.00 0.00 H new ATOM 0 HB2 CYS B 433 -20.203 23.064 -12.221 1.00 0.00 H new ATOM 0 HB3 CYS B 433 -20.763 21.624 -11.394 1.00 0.00 H new ATOM 0 HG CYS B 433 -17.988 22.734 -10.758 1.00 0.00 H new ATOM 277 N GLU B 434 -20.742 19.191 -12.334 1.00 0.00 N ATOM 278 CA GLU B 434 -20.677 17.769 -12.019 1.00 0.00 C ATOM 279 C GLU B 434 -19.246 17.284 -11.757 1.00 0.00 C ATOM 280 O GLU B 434 -18.987 16.081 -11.796 1.00 0.00 O ATOM 281 CB GLU B 434 -21.371 16.951 -13.111 1.00 0.00 C ATOM 282 CG GLU B 434 -22.858 17.303 -13.174 1.00 0.00 C ATOM 283 CD GLU B 434 -23.611 16.403 -14.161 1.00 0.00 C ATOM 284 OE1 GLU B 434 -24.858 16.484 -14.162 1.00 0.00 O ATOM 285 OE2 GLU B 434 -22.938 15.649 -14.896 1.00 0.00 O ATOM 0 H GLU B 434 -21.399 19.705 -11.748 1.00 0.00 H new ATOM 0 HA GLU B 434 -21.214 17.615 -11.083 1.00 0.00 H new ATOM 0 HB2 GLU B 434 -20.903 17.148 -14.075 1.00 0.00 H new ATOM 0 HB3 GLU B 434 -21.251 15.887 -12.909 1.00 0.00 H new ATOM 0 HG2 GLU B 434 -23.298 17.204 -12.182 1.00 0.00 H new ATOM 0 HG3 GLU B 434 -22.973 18.345 -13.471 1.00 0.00 H new ATOM 292 N ASN B 435 -18.314 18.206 -11.487 1.00 0.00 N ATOM 293 CA ASN B 435 -16.944 17.841 -11.166 1.00 0.00 C ATOM 294 C ASN B 435 -16.899 17.115 -9.828 1.00 0.00 C ATOM 295 O ASN B 435 -17.655 17.439 -8.915 1.00 0.00 O ATOM 296 CB ASN B 435 -16.080 19.100 -11.117 1.00 0.00 C ATOM 297 CG ASN B 435 -14.621 18.762 -10.823 1.00 0.00 C ATOM 298 OD1 ASN B 435 -14.043 17.878 -11.448 1.00 0.00 O ATOM 299 ND2 ASN B 435 -14.020 19.467 -9.870 1.00 0.00 N ATOM 0 H ASN B 435 -18.492 19.210 -11.487 1.00 0.00 H new ATOM 0 HA ASN B 435 -16.557 17.173 -11.936 1.00 0.00 H new ATOM 0 HB2 ASN B 435 -16.148 19.627 -12.068 1.00 0.00 H new ATOM 0 HB3 ASN B 435 -16.461 19.775 -10.350 1.00 0.00 H new ATOM 0 HD21 ASN B 435 -13.045 19.281 -9.636 1.00 0.00 H new ATOM 0 HD22 ASN B 435 -14.534 20.194 -9.372 1.00 0.00 H new ATOM 306 N MET B 436 -16.007 16.133 -9.701 1.00 0.00 N ATOM 307 CA MET B 436 -15.856 15.406 -8.449 1.00 0.00 C ATOM 308 C MET B 436 -14.861 16.146 -7.562 1.00 0.00 C ATOM 309 O MET B 436 -13.662 16.145 -7.835 1.00 0.00 O ATOM 310 CB MET B 436 -15.390 13.982 -8.747 1.00 0.00 C ATOM 311 CG MET B 436 -15.633 13.116 -7.514 1.00 0.00 C ATOM 312 SD MET B 436 -17.393 12.774 -7.233 1.00 0.00 S ATOM 313 CE MET B 436 -17.383 12.734 -5.426 1.00 0.00 C ATOM 0 H MET B 436 -15.383 15.827 -10.447 1.00 0.00 H new ATOM 0 HA MET B 436 -16.808 15.347 -7.921 1.00 0.00 H new ATOM 0 HB2 MET B 436 -15.931 13.579 -9.603 1.00 0.00 H new ATOM 0 HB3 MET B 436 -14.332 13.978 -9.008 1.00 0.00 H new ATOM 0 HG2 MET B 436 -15.097 12.173 -7.626 1.00 0.00 H new ATOM 0 HG3 MET B 436 -15.220 13.615 -6.638 1.00 0.00 H new ATOM 0 HE1 MET B 436 -18.406 12.801 -5.055 1.00 0.00 H new ATOM 0 HE2 MET B 436 -16.934 11.801 -5.085 1.00 0.00 H new ATOM 0 HE3 MET B 436 -16.803 13.576 -5.047 1.00 0.00 H new ATOM 323 N ASN B 437 -15.349 16.782 -6.497 1.00 0.00 N ATOM 324 CA ASN B 437 -14.502 17.577 -5.622 1.00 0.00 C ATOM 325 C ASN B 437 -13.987 16.742 -4.453 1.00 0.00 C ATOM 326 O ASN B 437 -14.672 15.840 -3.964 1.00 0.00 O ATOM 327 CB ASN B 437 -15.281 18.796 -5.125 1.00 0.00 C ATOM 328 CG ASN B 437 -15.778 19.642 -6.284 1.00 0.00 C ATOM 329 OD1 ASN B 437 -14.989 20.138 -7.084 1.00 0.00 O ATOM 330 ND2 ASN B 437 -17.092 19.811 -6.380 1.00 0.00 N ATOM 0 H ASN B 437 -16.331 16.759 -6.223 1.00 0.00 H new ATOM 0 HA ASN B 437 -13.634 17.919 -6.185 1.00 0.00 H new ATOM 0 HB2 ASN B 437 -16.128 18.468 -4.522 1.00 0.00 H new ATOM 0 HB3 ASN B 437 -14.643 19.399 -4.479 1.00 0.00 H new ATOM 0 HD21 ASN B 437 -17.480 20.370 -7.140 1.00 0.00 H new ATOM 0 HD22 ASN B 437 -17.713 19.381 -5.694 1.00 0.00 H new ATOM 337 N PHE B 438 -12.768 17.051 -4.006 1.00 0.00 N ATOM 338 CA PHE B 438 -12.127 16.341 -2.913 1.00 0.00 C ATOM 339 C PHE B 438 -12.767 16.610 -1.553 1.00 0.00 C ATOM 340 O PHE B 438 -13.452 17.618 -1.370 1.00 0.00 O ATOM 341 CB PHE B 438 -10.618 16.617 -2.913 1.00 0.00 C ATOM 342 CG PHE B 438 -9.837 15.988 -4.059 1.00 0.00 C ATOM 343 CD1 PHE B 438 -8.616 16.560 -4.457 1.00 0.00 C ATOM 344 CD2 PHE B 438 -10.308 14.842 -4.720 1.00 0.00 C ATOM 345 CE1 PHE B 438 -7.860 15.977 -5.481 1.00 0.00 C ATOM 346 CE2 PHE B 438 -9.560 14.270 -5.756 1.00 0.00 C ATOM 347 CZ PHE B 438 -8.335 14.831 -6.135 1.00 0.00 C ATOM 0 H PHE B 438 -12.202 17.804 -4.397 1.00 0.00 H new ATOM 0 HA PHE B 438 -12.282 15.276 -3.087 1.00 0.00 H new ATOM 0 HB2 PHE B 438 -10.464 17.696 -2.940 1.00 0.00 H new ATOM 0 HB3 PHE B 438 -10.201 16.259 -1.972 1.00 0.00 H new ATOM 0 HD1 PHE B 438 -8.259 17.455 -3.970 1.00 0.00 H new ATOM 0 HD2 PHE B 438 -11.250 14.401 -4.428 1.00 0.00 H new ATOM 0 HE1 PHE B 438 -6.912 16.409 -5.767 1.00 0.00 H new ATOM 0 HE2 PHE B 438 -9.930 13.392 -6.265 1.00 0.00 H new ATOM 0 HZ PHE B 438 -7.757 14.382 -6.929 1.00 0.00 H new ATOM 357 N SER B 439 -12.544 15.705 -0.596 1.00 0.00 N ATOM 358 CA SER B 439 -13.198 15.747 0.705 1.00 0.00 C ATOM 359 C SER B 439 -12.859 17.012 1.484 1.00 0.00 C ATOM 360 O SER B 439 -13.695 17.514 2.237 1.00 0.00 O ATOM 361 CB SER B 439 -12.778 14.509 1.499 1.00 0.00 C ATOM 362 OG SER B 439 -13.273 14.587 2.820 1.00 0.00 O ATOM 0 H SER B 439 -11.901 14.921 -0.707 1.00 0.00 H new ATOM 0 HA SER B 439 -14.277 15.756 0.549 1.00 0.00 H new ATOM 0 HB2 SER B 439 -13.157 13.610 1.013 1.00 0.00 H new ATOM 0 HB3 SER B 439 -11.691 14.429 1.514 1.00 0.00 H new ATOM 0 HG SER B 439 -13.000 13.789 3.319 1.00 0.00 H new ATOM 368 N TRP B 440 -11.641 17.533 1.312 1.00 0.00 N ATOM 369 CA TRP B 440 -11.186 18.681 2.081 1.00 0.00 C ATOM 370 C TRP B 440 -11.679 20.016 1.512 1.00 0.00 C ATOM 371 O TRP B 440 -11.513 21.051 2.157 1.00 0.00 O ATOM 372 CB TRP B 440 -9.664 18.649 2.204 1.00 0.00 C ATOM 373 CG TRP B 440 -8.924 18.409 0.928 1.00 0.00 C ATOM 374 CD1 TRP B 440 -8.526 17.205 0.461 1.00 0.00 C ATOM 375 CD2 TRP B 440 -8.538 19.376 -0.094 1.00 0.00 C ATOM 376 NE1 TRP B 440 -7.886 17.364 -0.747 1.00 0.00 N ATOM 377 CE2 TRP B 440 -7.849 18.687 -1.131 1.00 0.00 C ATOM 378 CE3 TRP B 440 -8.683 20.766 -0.234 1.00 0.00 C ATOM 379 CZ2 TRP B 440 -7.303 19.355 -2.232 1.00 0.00 C ATOM 380 CZ3 TRP B 440 -8.152 21.440 -1.345 1.00 0.00 C ATOM 381 CH2 TRP B 440 -7.450 20.739 -2.339 1.00 0.00 C ATOM 0 H TRP B 440 -10.957 17.174 0.646 1.00 0.00 H new ATOM 0 HA TRP B 440 -11.626 18.607 3.076 1.00 0.00 H new ATOM 0 HB2 TRP B 440 -9.330 19.597 2.625 1.00 0.00 H new ATOM 0 HB3 TRP B 440 -9.390 17.870 2.916 1.00 0.00 H new ATOM 0 HD1 TRP B 440 -8.686 16.261 0.960 1.00 0.00 H new ATOM 0 HE1 TRP B 440 -7.488 16.598 -1.291 1.00 0.00 H new ATOM 0 HE3 TRP B 440 -9.211 21.325 0.525 1.00 0.00 H new ATOM 0 HZ2 TRP B 440 -6.772 18.804 -2.994 1.00 0.00 H new ATOM 0 HZ3 TRP B 440 -8.285 22.508 -1.436 1.00 0.00 H new ATOM 0 HH2 TRP B 440 -7.027 21.267 -3.181 1.00 0.00 H new ATOM 392 N ARG B 441 -12.278 20.004 0.316 1.00 0.00 N ATOM 393 CA ARG B 441 -12.835 21.216 -0.274 1.00 0.00 C ATOM 394 C ARG B 441 -14.203 21.531 0.323 1.00 0.00 C ATOM 395 O ARG B 441 -14.921 20.627 0.749 1.00 0.00 O ATOM 396 CB ARG B 441 -12.949 21.071 -1.791 1.00 0.00 C ATOM 397 CG ARG B 441 -11.562 21.085 -2.428 1.00 0.00 C ATOM 398 CD ARG B 441 -11.701 21.119 -3.952 1.00 0.00 C ATOM 399 NE ARG B 441 -10.385 21.139 -4.598 1.00 0.00 N ATOM 400 CZ ARG B 441 -9.621 22.228 -4.709 1.00 0.00 C ATOM 401 NH1 ARG B 441 -10.033 23.404 -4.235 1.00 0.00 N ATOM 402 NH2 ARG B 441 -8.430 22.138 -5.295 1.00 0.00 N ATOM 0 H ARG B 441 -12.387 19.168 -0.258 1.00 0.00 H new ATOM 0 HA ARG B 441 -12.159 22.041 -0.048 1.00 0.00 H new ATOM 0 HB2 ARG B 441 -13.461 20.141 -2.037 1.00 0.00 H new ATOM 0 HB3 ARG B 441 -13.552 21.883 -2.197 1.00 0.00 H new ATOM 0 HG2 ARG B 441 -11.001 21.954 -2.084 1.00 0.00 H new ATOM 0 HG3 ARG B 441 -11.001 20.202 -2.123 1.00 0.00 H new ATOM 0 HD2 ARG B 441 -12.263 20.248 -4.289 1.00 0.00 H new ATOM 0 HD3 ARG B 441 -12.270 22.000 -4.250 1.00 0.00 H new ATOM 0 HE ARG B 441 -10.031 20.265 -4.987 1.00 0.00 H new ATOM 0 HH11 ARG B 441 -10.943 23.480 -3.780 1.00 0.00 H new ATOM 0 HH12 ARG B 441 -9.438 24.228 -4.327 1.00 0.00 H new ATOM 0 HH21 ARG B 441 -8.106 21.241 -5.656 1.00 0.00 H new ATOM 0 HH22 ARG B 441 -7.841 22.966 -5.383 1.00 0.00 H new ATOM 416 N ASN B 442 -14.562 22.818 0.347 1.00 0.00 N ATOM 417 CA ASN B 442 -15.885 23.263 0.770 1.00 0.00 C ATOM 418 C ASN B 442 -16.624 23.930 -0.390 1.00 0.00 C ATOM 419 O ASN B 442 -17.800 24.259 -0.269 1.00 0.00 O ATOM 420 CB ASN B 442 -15.750 24.213 1.960 1.00 0.00 C ATOM 421 CG ASN B 442 -15.198 23.502 3.191 1.00 0.00 C ATOM 422 OD1 ASN B 442 -15.445 22.316 3.396 1.00 0.00 O ATOM 423 ND2 ASN B 442 -14.450 24.227 4.016 1.00 0.00 N ATOM 0 H ASN B 442 -13.940 23.578 0.073 1.00 0.00 H new ATOM 0 HA ASN B 442 -16.473 22.399 1.080 1.00 0.00 H new ATOM 0 HB2 ASN B 442 -15.092 25.040 1.692 1.00 0.00 H new ATOM 0 HB3 ASN B 442 -16.724 24.643 2.194 1.00 0.00 H new ATOM 0 HD21 ASN B 442 -14.057 23.801 4.856 1.00 0.00 H new ATOM 0 HD22 ASN B 442 -14.268 25.209 3.810 1.00 0.00 H new ATOM 430 N GLU B 443 -15.931 24.127 -1.515 1.00 0.00 N ATOM 431 CA GLU B 443 -16.509 24.718 -2.713 1.00 0.00 C ATOM 432 C GLU B 443 -15.972 24.004 -3.951 1.00 0.00 C ATOM 433 O GLU B 443 -14.934 23.345 -3.894 1.00 0.00 O ATOM 434 CB GLU B 443 -16.188 26.211 -2.783 1.00 0.00 C ATOM 435 CG GLU B 443 -16.727 26.958 -1.561 1.00 0.00 C ATOM 436 CD GLU B 443 -16.490 28.466 -1.669 1.00 0.00 C ATOM 437 OE1 GLU B 443 -17.003 29.184 -0.785 1.00 0.00 O ATOM 438 OE2 GLU B 443 -15.802 28.887 -2.629 1.00 0.00 O ATOM 0 H GLU B 443 -14.947 23.877 -1.615 1.00 0.00 H new ATOM 0 HA GLU B 443 -17.592 24.602 -2.675 1.00 0.00 H new ATOM 0 HB2 GLU B 443 -15.109 26.350 -2.849 1.00 0.00 H new ATOM 0 HB3 GLU B 443 -16.620 26.635 -3.690 1.00 0.00 H new ATOM 0 HG2 GLU B 443 -17.795 26.764 -1.458 1.00 0.00 H new ATOM 0 HG3 GLU B 443 -16.245 26.578 -0.660 1.00 0.00 H new ATOM 445 N CYS B 444 -16.688 24.140 -5.068 1.00 0.00 N ATOM 446 CA CYS B 444 -16.340 23.479 -6.312 1.00 0.00 C ATOM 447 C CYS B 444 -15.004 23.995 -6.844 1.00 0.00 C ATOM 448 O CYS B 444 -14.637 25.148 -6.617 1.00 0.00 O ATOM 449 CB CYS B 444 -17.457 23.693 -7.329 1.00 0.00 C ATOM 450 SG CYS B 444 -17.064 22.792 -8.845 1.00 0.00 S ATOM 0 H CYS B 444 -17.528 24.716 -5.128 1.00 0.00 H new ATOM 0 HA CYS B 444 -16.228 22.410 -6.132 1.00 0.00 H new ATOM 0 HB2 CYS B 444 -18.407 23.346 -6.922 1.00 0.00 H new ATOM 0 HB3 CYS B 444 -17.571 24.756 -7.543 1.00 0.00 H new ATOM 0 HG CYS B 444 -18.101 22.105 -9.223 1.00 0.00 H new ATOM 455 N ASN B 445 -14.285 23.128 -7.555 1.00 0.00 N ATOM 456 CA ASN B 445 -12.970 23.443 -8.079 1.00 0.00 C ATOM 457 C ASN B 445 -13.083 23.999 -9.505 1.00 0.00 C ATOM 458 O ASN B 445 -12.068 24.250 -10.150 1.00 0.00 O ATOM 459 CB ASN B 445 -12.138 22.161 -8.063 1.00 0.00 C ATOM 460 CG ASN B 445 -10.650 22.446 -7.935 1.00 0.00 C ATOM 461 OD1 ASN B 445 -10.230 23.579 -7.703 1.00 0.00 O ATOM 462 ND2 ASN B 445 -9.845 21.404 -8.086 1.00 0.00 N ATOM 0 H ASN B 445 -14.605 22.186 -7.781 1.00 0.00 H new ATOM 0 HA ASN B 445 -12.490 24.206 -7.466 1.00 0.00 H new ATOM 0 HB2 ASN B 445 -12.459 21.532 -7.233 1.00 0.00 H new ATOM 0 HB3 ASN B 445 -12.321 21.599 -8.979 1.00 0.00 H new ATOM 0 HD21 ASN B 445 -8.835 21.525 -8.011 1.00 0.00 H new ATOM 0 HD22 ASN B 445 -10.236 20.481 -8.277 1.00 0.00 H new ATOM 469 N GLN B 446 -14.317 24.187 -9.994 1.00 0.00 N ATOM 470 CA GLN B 446 -14.557 24.558 -11.382 1.00 0.00 C ATOM 471 C GLN B 446 -15.601 25.667 -11.500 1.00 0.00 C ATOM 472 O GLN B 446 -15.517 26.495 -12.406 1.00 0.00 O ATOM 473 CB GLN B 446 -15.048 23.320 -12.132 1.00 0.00 C ATOM 474 CG GLN B 446 -14.033 22.176 -12.063 1.00 0.00 C ATOM 475 CD GLN B 446 -12.779 22.471 -12.875 1.00 0.00 C ATOM 476 OE1 GLN B 446 -12.768 23.353 -13.728 1.00 0.00 O ATOM 477 NE2 GLN B 446 -11.709 21.727 -12.610 1.00 0.00 N ATOM 0 H GLN B 446 -15.166 24.085 -9.438 1.00 0.00 H new ATOM 0 HA GLN B 446 -13.627 24.933 -11.808 1.00 0.00 H new ATOM 0 HB2 GLN B 446 -15.997 22.991 -11.709 1.00 0.00 H new ATOM 0 HB3 GLN B 446 -15.236 23.577 -13.174 1.00 0.00 H new ATOM 0 HG2 GLN B 446 -13.757 21.999 -11.023 1.00 0.00 H new ATOM 0 HG3 GLN B 446 -14.495 21.260 -12.431 1.00 0.00 H new ATOM 0 HE21 GLN B 446 -11.756 21.003 -11.893 1.00 0.00 H new ATOM 0 HE22 GLN B 446 -10.841 21.881 -13.123 1.00 0.00 H new ATOM 486 N CYS B 447 -16.578 25.688 -10.591 1.00 0.00 N ATOM 487 CA CYS B 447 -17.645 26.678 -10.611 1.00 0.00 C ATOM 488 C CYS B 447 -17.852 27.316 -9.231 1.00 0.00 C ATOM 489 O CYS B 447 -18.759 28.130 -9.055 1.00 0.00 O ATOM 490 CB CYS B 447 -18.924 26.035 -11.143 1.00 0.00 C ATOM 491 SG CYS B 447 -19.370 24.631 -10.093 1.00 0.00 S ATOM 0 H CYS B 447 -16.648 25.019 -9.824 1.00 0.00 H new ATOM 0 HA CYS B 447 -17.361 27.490 -11.280 1.00 0.00 H new ATOM 0 HB2 CYS B 447 -19.733 26.765 -11.156 1.00 0.00 H new ATOM 0 HB3 CYS B 447 -18.777 25.703 -12.171 1.00 0.00 H new ATOM 0 HG CYS B 447 -18.291 24.090 -9.611 1.00 0.00 H new ATOM 496 N LYS B 448 -17.011 26.946 -8.257 1.00 0.00 N ATOM 497 CA LYS B 448 -17.018 27.512 -6.912 1.00 0.00 C ATOM 498 C LYS B 448 -18.361 27.351 -6.199 1.00 0.00 C ATOM 499 O LYS B 448 -18.626 28.043 -5.216 1.00 0.00 O ATOM 500 CB LYS B 448 -16.560 28.974 -6.951 1.00 0.00 C ATOM 501 CG LYS B 448 -15.153 29.082 -7.549 1.00 0.00 C ATOM 502 CD LYS B 448 -14.649 30.524 -7.462 1.00 0.00 C ATOM 503 CE LYS B 448 -15.560 31.491 -8.226 1.00 0.00 C ATOM 504 NZ LYS B 448 -15.605 31.167 -9.665 1.00 0.00 N ATOM 0 H LYS B 448 -16.295 26.231 -8.389 1.00 0.00 H new ATOM 0 HA LYS B 448 -16.306 26.941 -6.316 1.00 0.00 H new ATOM 0 HB2 LYS B 448 -17.259 29.564 -7.543 1.00 0.00 H new ATOM 0 HB3 LYS B 448 -16.566 29.390 -5.943 1.00 0.00 H new ATOM 0 HG2 LYS B 448 -14.472 28.419 -7.016 1.00 0.00 H new ATOM 0 HG3 LYS B 448 -15.166 28.756 -8.589 1.00 0.00 H new ATOM 0 HD2 LYS B 448 -14.592 30.827 -6.417 1.00 0.00 H new ATOM 0 HD3 LYS B 448 -13.638 30.581 -7.866 1.00 0.00 H new ATOM 0 HE2 LYS B 448 -16.567 31.449 -7.811 1.00 0.00 H new ATOM 0 HE3 LYS B 448 -15.202 32.512 -8.093 1.00 0.00 H new ATOM 0 HZ1 LYS B 448 -16.103 31.924 -10.176 1.00 0.00 H new ATOM 0 HZ2 LYS B 448 -14.636 31.081 -10.032 1.00 0.00 H new ATOM 0 HZ3 LYS B 448 -16.108 30.267 -9.803 1.00 0.00 H new ATOM 518 N ALA B 449 -19.218 26.443 -6.680 1.00 0.00 N ATOM 519 CA ALA B 449 -20.482 26.163 -6.016 1.00 0.00 C ATOM 520 C ALA B 449 -20.204 25.535 -4.647 1.00 0.00 C ATOM 521 O ALA B 449 -19.295 24.719 -4.520 1.00 0.00 O ATOM 522 CB ALA B 449 -21.318 25.225 -6.886 1.00 0.00 C ATOM 0 H ALA B 449 -19.054 25.895 -7.524 1.00 0.00 H new ATOM 0 HA ALA B 449 -21.041 27.087 -5.870 1.00 0.00 H new ATOM 0 HB1 ALA B 449 -22.265 25.015 -6.389 1.00 0.00 H new ATOM 0 HB2 ALA B 449 -21.511 25.697 -7.849 1.00 0.00 H new ATOM 0 HB3 ALA B 449 -20.775 24.293 -7.041 1.00 0.00 H new ATOM 528 N PRO B 450 -20.973 25.904 -3.614 1.00 0.00 N ATOM 529 CA PRO B 450 -20.757 25.432 -2.260 1.00 0.00 C ATOM 530 C PRO B 450 -21.108 23.950 -2.134 1.00 0.00 C ATOM 531 O PRO B 450 -21.989 23.458 -2.838 1.00 0.00 O ATOM 532 CB PRO B 450 -21.665 26.288 -1.381 1.00 0.00 C ATOM 533 CG PRO B 450 -22.783 26.729 -2.328 1.00 0.00 C ATOM 534 CD PRO B 450 -22.096 26.812 -3.689 1.00 0.00 C ATOM 0 HA PRO B 450 -19.712 25.522 -1.964 1.00 0.00 H new ATOM 0 HB2 PRO B 450 -22.057 25.719 -0.538 1.00 0.00 H new ATOM 0 HB3 PRO B 450 -21.131 27.143 -0.968 1.00 0.00 H new ATOM 0 HG2 PRO B 450 -23.605 26.013 -2.338 1.00 0.00 H new ATOM 0 HG3 PRO B 450 -23.202 27.691 -2.032 1.00 0.00 H new ATOM 0 HD2 PRO B 450 -22.778 26.527 -4.490 1.00 0.00 H new ATOM 0 HD3 PRO B 450 -21.765 27.829 -3.899 1.00 0.00 H new ATOM 542 N LYS B 451 -20.417 23.247 -1.229 1.00 0.00 N ATOM 543 CA LYS B 451 -20.717 21.856 -0.922 1.00 0.00 C ATOM 544 C LYS B 451 -22.066 21.748 -0.196 1.00 0.00 C ATOM 545 O LYS B 451 -22.946 21.027 -0.665 1.00 0.00 O ATOM 546 CB LYS B 451 -19.565 21.250 -0.112 1.00 0.00 C ATOM 547 CG LYS B 451 -19.871 19.820 0.353 1.00 0.00 C ATOM 548 CD LYS B 451 -19.178 19.528 1.681 1.00 0.00 C ATOM 549 CE LYS B 451 -17.699 19.895 1.603 1.00 0.00 C ATOM 550 NZ LYS B 451 -16.999 19.599 2.867 1.00 0.00 N ATOM 0 H LYS B 451 -19.638 23.631 -0.694 1.00 0.00 H new ATOM 0 HA LYS B 451 -20.809 21.284 -1.845 1.00 0.00 H new ATOM 0 HB2 LYS B 451 -18.659 21.247 -0.719 1.00 0.00 H new ATOM 0 HB3 LYS B 451 -19.365 21.877 0.757 1.00 0.00 H new ATOM 0 HG2 LYS B 451 -20.948 19.690 0.462 1.00 0.00 H new ATOM 0 HG3 LYS B 451 -19.538 19.107 -0.402 1.00 0.00 H new ATOM 0 HD2 LYS B 451 -19.657 20.093 2.480 1.00 0.00 H new ATOM 0 HD3 LYS B 451 -19.284 18.472 1.929 1.00 0.00 H new ATOM 0 HE2 LYS B 451 -17.229 19.344 0.788 1.00 0.00 H new ATOM 0 HE3 LYS B 451 -17.598 20.955 1.370 1.00 0.00 H new ATOM 0 HZ1 LYS B 451 -16.454 20.433 3.166 1.00 0.00 H new ATOM 0 HZ2 LYS B 451 -17.695 19.359 3.601 1.00 0.00 H new ATOM 0 HZ3 LYS B 451 -16.354 18.796 2.727 1.00 0.00 H new ATOM 564 N PRO B 452 -22.258 22.444 0.940 1.00 0.00 N ATOM 565 CA PRO B 452 -23.548 22.537 1.600 1.00 0.00 C ATOM 566 C PRO B 452 -24.530 23.340 0.749 1.00 0.00 C ATOM 567 O PRO B 452 -24.147 23.974 -0.233 1.00 0.00 O ATOM 568 CB PRO B 452 -23.276 23.243 2.933 1.00 0.00 C ATOM 569 CG PRO B 452 -22.011 24.056 2.666 1.00 0.00 C ATOM 570 CD PRO B 452 -21.248 23.196 1.667 1.00 0.00 C ATOM 0 HA PRO B 452 -23.998 21.556 1.751 1.00 0.00 H new ATOM 0 HB2 PRO B 452 -24.109 23.884 3.223 1.00 0.00 H new ATOM 0 HB3 PRO B 452 -23.128 22.527 3.741 1.00 0.00 H new ATOM 0 HG2 PRO B 452 -22.243 25.039 2.256 1.00 0.00 H new ATOM 0 HG3 PRO B 452 -21.437 24.219 3.578 1.00 0.00 H new ATOM 0 HD2 PRO B 452 -20.657 23.813 0.990 1.00 0.00 H new ATOM 0 HD3 PRO B 452 -20.554 22.528 2.176 1.00 0.00 H new