USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 213 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 32 GLN :FLIP amide:sc= -0.304 F(o=-0.93,f=-0.3) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 35 SER OG : rot -66:sc= 0.615 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN :FLIP amide:sc= -0.393 F(o=-1.8,f=-0.39) USER MOD Single : A 44 GLN : amide:sc= -0.356 X(o=-0.36,f=-0.12) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -5.26 K(o=-5.3,f=-10!) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 52 LYS NZ :NH3+ -161:sc= -0.0151 (180deg=-0.139) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.669 1.326 -7.649 1.00 0.00 N ATOM 231 CA ARG A 29 5.822 2.200 -7.449 1.00 0.00 C ATOM 232 C ARG A 29 6.565 1.847 -6.165 1.00 0.00 C ATOM 233 O ARG A 29 7.789 1.711 -6.158 1.00 0.00 O ATOM 234 CB ARG A 29 5.377 3.664 -7.408 1.00 0.00 C ATOM 235 CG ARG A 29 5.415 4.349 -8.765 1.00 0.00 C ATOM 236 CD ARG A 29 6.840 4.523 -9.264 1.00 0.00 C ATOM 237 NE ARG A 29 7.622 5.395 -8.392 1.00 0.00 N ATOM 238 CZ ARG A 29 7.555 6.724 -8.419 1.00 0.00 C ATOM 239 NH1 ARG A 29 6.746 7.338 -9.273 1.00 0.00 N ATOM 240 NH2 ARG A 29 8.301 7.443 -7.591 1.00 0.00 N ATOM 0 HA ARG A 29 6.502 2.055 -8.288 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.363 3.716 -7.012 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.018 4.211 -6.716 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.846 3.762 -9.486 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.932 5.324 -8.695 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.323 3.548 -9.329 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.823 4.938 -10.272 1.00 0.00 H new ATOM 0 HE ARG A 29 8.257 4.960 -7.723 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.171 6.791 -9.914 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.699 8.357 -9.289 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.926 6.977 -6.933 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.249 8.461 -7.612 1.00 0.00 H new ATOM 254 N ARG A 30 5.817 1.707 -5.080 1.00 0.00 N ATOM 255 CA ARG A 30 6.395 1.377 -3.782 1.00 0.00 C ATOM 256 C ARG A 30 6.696 -0.115 -3.666 1.00 0.00 C ATOM 257 O ARG A 30 7.540 -0.525 -2.870 1.00 0.00 O ATOM 258 CB ARG A 30 5.449 1.805 -2.658 1.00 0.00 C ATOM 259 CG ARG A 30 6.131 1.941 -1.307 1.00 0.00 C ATOM 260 CD ARG A 30 5.651 3.177 -0.561 1.00 0.00 C ATOM 261 NE ARG A 30 6.603 3.601 0.464 1.00 0.00 N ATOM 262 CZ ARG A 30 6.502 4.741 1.143 1.00 0.00 C ATOM 263 NH1 ARG A 30 5.493 5.573 0.912 1.00 0.00 N ATOM 264 NH2 ARG A 30 7.412 5.051 2.057 1.00 0.00 N ATOM 0 H ARG A 30 4.803 1.817 -5.072 1.00 0.00 H new ATOM 0 HA ARG A 30 7.336 1.920 -3.691 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.992 2.759 -2.923 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.642 1.077 -2.577 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.932 1.053 -0.707 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.211 1.996 -1.447 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.495 3.990 -1.270 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.687 2.969 -0.097 1.00 0.00 H new ATOM 0 HE ARG A 30 7.391 2.987 0.671 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.790 5.340 0.211 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.421 6.445 1.436 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.189 4.416 2.239 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.335 5.925 2.578 1.00 0.00 H new ATOM 278 N ARG A 31 5.997 -0.923 -4.456 1.00 0.00 N ATOM 279 CA ARG A 31 6.187 -2.368 -4.430 1.00 0.00 C ATOM 280 C ARG A 31 7.621 -2.739 -4.791 1.00 0.00 C ATOM 281 O ARG A 31 8.216 -3.624 -4.178 1.00 0.00 O ATOM 282 CB ARG A 31 5.217 -3.050 -5.397 1.00 0.00 C ATOM 283 CG ARG A 31 4.032 -3.704 -4.706 1.00 0.00 C ATOM 284 CD ARG A 31 3.493 -4.875 -5.514 1.00 0.00 C ATOM 285 NE ARG A 31 2.552 -4.437 -6.542 1.00 0.00 N ATOM 286 CZ ARG A 31 1.645 -5.233 -7.105 1.00 0.00 C ATOM 287 NH1 ARG A 31 1.569 -6.513 -6.762 1.00 0.00 N ATOM 288 NH2 ARG A 31 0.814 -4.747 -8.018 1.00 0.00 N ATOM 0 H ARG A 31 5.294 -0.602 -5.122 1.00 0.00 H new ATOM 0 HA ARG A 31 5.985 -2.714 -3.416 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.850 -2.313 -6.111 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.757 -3.805 -5.968 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.332 -4.050 -3.717 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.242 -2.967 -4.560 1.00 0.00 H new ATOM 0 HD2 ARG A 31 4.322 -5.406 -5.982 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.999 -5.581 -4.846 1.00 0.00 H new ATOM 0 HE ARG A 31 2.592 -3.464 -6.846 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.208 -6.893 -6.063 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.872 -7.117 -7.197 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.870 -3.765 -8.288 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.119 -5.355 -8.450 1.00 0.00 H new ATOM 302 N GLN A 32 8.166 -2.064 -5.796 1.00 0.00 N ATOM 303 CA GLN A 32 9.528 -2.331 -6.247 1.00 0.00 C ATOM 304 C GLN A 32 10.544 -2.016 -5.153 1.00 0.00 C ATOM 305 O GLN A 32 11.474 -2.787 -4.916 1.00 0.00 O ATOM 306 CB GLN A 32 9.844 -1.513 -7.501 1.00 0.00 C ATOM 307 CG GLN A 32 10.922 -2.134 -8.374 1.00 0.00 C ATOM 308 CD GLN A 32 10.453 -3.396 -9.071 1.00 0.00 C ATOM 309 OE1 GLN A 32 10.570 -4.528 -8.385 1.00 0.00 O flip ATOM 310 NE2 GLN A 32 9.989 -3.355 -10.211 1.00 0.00 N flip ATOM 0 H GLN A 32 7.687 -1.328 -6.314 1.00 0.00 H new ATOM 0 HA GLN A 32 9.598 -3.393 -6.484 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.933 -1.397 -8.089 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.160 -0.513 -7.203 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.242 -1.408 -9.122 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.793 -2.365 -7.761 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.918 -2.463 -10.701 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.676 -4.213 -10.665 1.00 0.00 H new ATOM 319 N GLN A 33 10.366 -0.876 -4.497 1.00 0.00 N ATOM 320 CA GLN A 33 11.274 -0.455 -3.436 1.00 0.00 C ATOM 321 C GLN A 33 11.039 -1.243 -2.152 1.00 0.00 C ATOM 322 O GLN A 33 11.987 -1.619 -1.463 1.00 0.00 O ATOM 323 CB GLN A 33 11.111 1.042 -3.163 1.00 0.00 C ATOM 324 CG GLN A 33 11.605 1.927 -4.296 1.00 0.00 C ATOM 325 CD GLN A 33 11.328 3.397 -4.048 1.00 0.00 C ATOM 326 OE1 GLN A 33 10.505 3.753 -3.205 1.00 0.00 O ATOM 327 NE2 GLN A 33 12.017 4.262 -4.784 1.00 0.00 N ATOM 0 H GLN A 33 9.602 -0.226 -4.681 1.00 0.00 H new ATOM 0 HA GLN A 33 12.291 -0.654 -3.774 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.058 1.256 -2.979 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.652 1.297 -2.252 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.677 1.780 -4.427 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.126 1.622 -5.226 1.00 0.00 H new ATOM 0 HE21 GLN A 33 12.690 3.924 -5.472 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.873 5.264 -4.661 1.00 0.00 H new ATOM 336 N LEU A 34 9.774 -1.488 -1.830 1.00 0.00 N ATOM 337 CA LEU A 34 9.428 -2.225 -0.621 1.00 0.00 C ATOM 338 C LEU A 34 9.945 -3.657 -0.685 1.00 0.00 C ATOM 339 O LEU A 34 10.442 -4.190 0.305 1.00 0.00 O ATOM 340 CB LEU A 34 7.913 -2.224 -0.405 1.00 0.00 C ATOM 341 CG LEU A 34 7.364 -1.016 0.360 1.00 0.00 C ATOM 342 CD1 LEU A 34 5.899 -1.229 0.702 1.00 0.00 C ATOM 343 CD2 LEU A 34 8.172 -0.763 1.624 1.00 0.00 C ATOM 0 H LEU A 34 8.974 -1.188 -2.387 1.00 0.00 H new ATOM 0 HA LEU A 34 9.905 -1.725 0.222 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.423 -2.271 -1.378 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.638 -3.131 0.134 1.00 0.00 H new ATOM 0 HG LEU A 34 7.450 -0.138 -0.280 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.523 -0.362 1.246 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.326 -1.358 -0.216 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.796 -2.119 1.322 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.763 0.100 2.150 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.121 -1.640 2.270 1.00 0.00 H new ATOM 0 HD23 LEU A 34 9.211 -0.567 1.359 1.00 0.00 H new ATOM 355 N SER A 35 9.828 -4.276 -1.854 1.00 0.00 N ATOM 356 CA SER A 35 10.291 -5.644 -2.034 1.00 0.00 C ATOM 357 C SER A 35 11.810 -5.719 -1.918 1.00 0.00 C ATOM 358 O SER A 35 12.347 -6.548 -1.184 1.00 0.00 O ATOM 359 CB SER A 35 9.837 -6.185 -3.391 1.00 0.00 C ATOM 360 OG SER A 35 8.710 -7.033 -3.251 1.00 0.00 O ATOM 0 H SER A 35 9.418 -3.853 -2.687 1.00 0.00 H new ATOM 0 HA SER A 35 9.855 -6.259 -1.247 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.591 -5.355 -4.053 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.654 -6.735 -3.859 1.00 0.00 H new ATOM 0 HG SER A 35 8.967 -7.840 -2.758 1.00 0.00 H new ATOM 366 N SER A 36 12.498 -4.846 -2.648 1.00 0.00 N ATOM 367 CA SER A 36 13.956 -4.811 -2.629 1.00 0.00 C ATOM 368 C SER A 36 14.482 -4.333 -1.277 1.00 0.00 C ATOM 369 O SER A 36 15.462 -4.865 -0.757 1.00 0.00 O ATOM 370 CB SER A 36 14.480 -3.903 -3.742 1.00 0.00 C ATOM 371 OG SER A 36 15.658 -4.433 -4.322 1.00 0.00 O ATOM 0 H SER A 36 12.068 -4.153 -3.261 1.00 0.00 H new ATOM 0 HA SER A 36 14.316 -5.827 -2.795 1.00 0.00 H new ATOM 0 HB2 SER A 36 13.715 -3.785 -4.509 1.00 0.00 H new ATOM 0 HB3 SER A 36 14.684 -2.911 -3.340 1.00 0.00 H new ATOM 0 HG SER A 36 15.971 -3.834 -5.032 1.00 0.00 H new ATOM 377 N GLU A 37 13.829 -3.317 -0.720 1.00 0.00 N ATOM 378 CA GLU A 37 14.235 -2.755 0.565 1.00 0.00 C ATOM 379 C GLU A 37 14.055 -3.762 1.696 1.00 0.00 C ATOM 380 O GLU A 37 14.944 -3.941 2.527 1.00 0.00 O ATOM 381 CB GLU A 37 13.432 -1.488 0.865 1.00 0.00 C ATOM 382 CG GLU A 37 13.934 -0.724 2.079 1.00 0.00 C ATOM 383 CD GLU A 37 13.041 0.447 2.439 1.00 0.00 C ATOM 384 OE1 GLU A 37 11.995 0.221 3.082 1.00 0.00 O ATOM 385 OE2 GLU A 37 13.389 1.592 2.078 1.00 0.00 O ATOM 0 H GLU A 37 13.016 -2.866 -1.139 1.00 0.00 H new ATOM 0 HA GLU A 37 15.294 -2.506 0.499 1.00 0.00 H new ATOM 0 HB2 GLU A 37 13.464 -0.833 -0.005 1.00 0.00 H new ATOM 0 HB3 GLU A 37 12.388 -1.758 1.022 1.00 0.00 H new ATOM 0 HG2 GLU A 37 13.999 -1.402 2.930 1.00 0.00 H new ATOM 0 HG3 GLU A 37 14.943 -0.361 1.884 1.00 0.00 H new ATOM 392 N LEU A 38 12.897 -4.413 1.725 1.00 0.00 N ATOM 393 CA LEU A 38 12.603 -5.397 2.762 1.00 0.00 C ATOM 394 C LEU A 38 13.160 -6.771 2.397 1.00 0.00 C ATOM 395 O LEU A 38 13.322 -7.632 3.260 1.00 0.00 O ATOM 396 CB LEU A 38 11.094 -5.492 2.987 1.00 0.00 C ATOM 397 CG LEU A 38 10.469 -4.292 3.703 1.00 0.00 C ATOM 398 CD1 LEU A 38 9.137 -3.923 3.069 1.00 0.00 C ATOM 399 CD2 LEU A 38 10.290 -4.591 5.185 1.00 0.00 C ATOM 0 H LEU A 38 12.149 -4.278 1.045 1.00 0.00 H new ATOM 0 HA LEU A 38 13.086 -5.067 3.682 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.605 -5.614 2.021 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.884 -6.391 3.566 1.00 0.00 H new ATOM 0 HG LEU A 38 11.143 -3.442 3.601 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.709 -3.068 3.592 1.00 0.00 H new ATOM 0 HD12 LEU A 38 9.292 -3.667 2.021 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.454 -4.770 3.139 1.00 0.00 H new ATOM 0 HD21 LEU A 38 9.845 -3.728 5.679 1.00 0.00 H new ATOM 0 HD22 LEU A 38 9.637 -5.455 5.306 1.00 0.00 H new ATOM 0 HD23 LEU A 38 11.260 -4.805 5.633 1.00 0.00 H new ATOM 411 N GLY A 39 13.449 -6.971 1.115 1.00 0.00 N ATOM 412 CA GLY A 39 13.981 -8.245 0.669 1.00 0.00 C ATOM 413 C GLY A 39 12.933 -9.339 0.679 1.00 0.00 C ATOM 414 O GLY A 39 13.250 -10.510 0.887 1.00 0.00 O ATOM 0 H GLY A 39 13.325 -6.276 0.379 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.381 -8.137 -0.339 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.812 -8.535 1.312 1.00 0.00 H new ATOM 418 N LEU A 40 11.681 -8.956 0.450 1.00 0.00 N ATOM 419 CA LEU A 40 10.580 -9.913 0.431 1.00 0.00 C ATOM 420 C LEU A 40 9.970 -10.011 -0.960 1.00 0.00 C ATOM 421 O LEU A 40 10.115 -9.104 -1.780 1.00 0.00 O ATOM 422 CB LEU A 40 9.498 -9.518 1.442 1.00 0.00 C ATOM 423 CG LEU A 40 9.323 -8.015 1.666 1.00 0.00 C ATOM 424 CD1 LEU A 40 8.560 -7.390 0.508 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.603 -7.756 2.979 1.00 0.00 C ATOM 0 H LEU A 40 11.403 -7.990 0.275 1.00 0.00 H new ATOM 0 HA LEU A 40 10.984 -10.887 0.708 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.546 -9.931 1.109 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.731 -9.985 2.399 1.00 0.00 H new ATOM 0 HG LEU A 40 10.310 -7.555 1.716 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.444 -6.320 0.684 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.112 -7.548 -0.419 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.576 -7.853 0.428 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.486 -6.682 3.124 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.621 -8.228 2.955 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.185 -8.172 3.801 1.00 0.00 H new ATOM 437 N ASN A 41 9.285 -11.118 -1.220 1.00 0.00 N ATOM 438 CA ASN A 41 8.648 -11.336 -2.511 1.00 0.00 C ATOM 439 C ASN A 41 7.260 -10.709 -2.538 1.00 0.00 C ATOM 440 O ASN A 41 6.632 -10.521 -1.495 1.00 0.00 O ATOM 441 CB ASN A 41 8.554 -12.833 -2.812 1.00 0.00 C ATOM 442 CG ASN A 41 8.800 -13.143 -4.274 1.00 0.00 C ATOM 443 OD1 ASN A 41 7.802 -12.878 -5.111 1.00 0.00 O flip ATOM 444 ND2 ASN A 41 9.873 -13.615 -4.650 1.00 0.00 N flip ATOM 0 H ASN A 41 9.157 -11.879 -0.553 1.00 0.00 H new ATOM 0 HA ASN A 41 9.259 -10.860 -3.278 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.280 -13.370 -2.202 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.567 -13.197 -2.527 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.613 -13.803 -3.973 1.00 0.00 H new ATOM 0 HD22 ASN A 41 10.022 -13.818 -5.638 1.00 0.00 H new ATOM 451 N GLU A 42 6.781 -10.393 -3.735 1.00 0.00 N ATOM 452 CA GLU A 42 5.461 -9.791 -3.898 1.00 0.00 C ATOM 453 C GLU A 42 4.404 -10.623 -3.182 1.00 0.00 C ATOM 454 O GLU A 42 3.391 -10.098 -2.719 1.00 0.00 O ATOM 455 CB GLU A 42 5.113 -9.688 -5.379 1.00 0.00 C ATOM 456 CG GLU A 42 6.120 -8.889 -6.190 1.00 0.00 C ATOM 457 CD GLU A 42 7.017 -9.768 -7.041 1.00 0.00 C ATOM 458 OE1 GLU A 42 7.105 -10.981 -6.752 1.00 0.00 O ATOM 459 OE2 GLU A 42 7.629 -9.246 -7.995 1.00 0.00 O ATOM 0 H GLU A 42 7.286 -10.543 -4.608 1.00 0.00 H new ATOM 0 HA GLU A 42 5.481 -8.793 -3.461 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.039 -10.692 -5.796 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.130 -9.227 -5.481 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.588 -8.189 -6.834 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.736 -8.296 -5.514 1.00 0.00 H new ATOM 466 N ALA A 43 4.652 -11.924 -3.088 1.00 0.00 N ATOM 467 CA ALA A 43 3.724 -12.826 -2.416 1.00 0.00 C ATOM 468 C ALA A 43 3.535 -12.382 -0.972 1.00 0.00 C ATOM 469 O ALA A 43 2.435 -12.449 -0.423 1.00 0.00 O ATOM 470 CB ALA A 43 4.235 -14.259 -2.473 1.00 0.00 C ATOM 0 H ALA A 43 5.484 -12.377 -3.467 1.00 0.00 H new ATOM 0 HA ALA A 43 2.762 -12.791 -2.927 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.529 -14.917 -1.966 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.337 -14.568 -3.513 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.205 -14.319 -1.980 1.00 0.00 H new ATOM 476 N GLN A 44 4.616 -11.888 -0.382 1.00 0.00 N ATOM 477 CA GLN A 44 4.588 -11.379 0.982 1.00 0.00 C ATOM 478 C GLN A 44 3.993 -9.978 0.982 1.00 0.00 C ATOM 479 O GLN A 44 3.403 -9.530 1.966 1.00 0.00 O ATOM 480 CB GLN A 44 6.001 -11.332 1.554 1.00 0.00 C ATOM 481 CG GLN A 44 6.557 -12.698 1.920 1.00 0.00 C ATOM 482 CD GLN A 44 5.825 -13.331 3.087 1.00 0.00 C ATOM 483 OE1 GLN A 44 5.381 -14.477 3.009 1.00 0.00 O ATOM 484 NE2 GLN A 44 5.691 -12.583 4.178 1.00 0.00 N ATOM 0 H GLN A 44 5.530 -11.829 -0.832 1.00 0.00 H new ATOM 0 HA GLN A 44 3.979 -12.040 1.599 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.663 -10.863 0.826 1.00 0.00 H new ATOM 0 HB3 GLN A 44 6.004 -10.699 2.441 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.491 -13.357 1.054 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.614 -12.602 2.168 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.075 -11.638 4.199 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.204 -12.954 4.994 1.00 0.00 H new ATOM 493 N ILE A 45 4.164 -9.298 -0.145 1.00 0.00 N ATOM 494 CA ILE A 45 3.663 -7.943 -0.327 1.00 0.00 C ATOM 495 C ILE A 45 2.135 -7.920 -0.302 1.00 0.00 C ATOM 496 O ILE A 45 1.533 -7.012 0.268 1.00 0.00 O ATOM 497 CB ILE A 45 4.181 -7.348 -1.660 1.00 0.00 C ATOM 498 CG1 ILE A 45 5.697 -7.138 -1.586 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.476 -6.040 -1.999 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.109 -5.992 -0.688 1.00 0.00 C ATOM 0 H ILE A 45 4.654 -9.671 -0.958 1.00 0.00 H new ATOM 0 HA ILE A 45 4.032 -7.333 0.498 1.00 0.00 H new ATOM 0 HB ILE A 45 3.958 -8.057 -2.457 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.165 -8.055 -1.228 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.079 -6.956 -2.591 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.864 -5.651 -2.940 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.405 -6.218 -2.094 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.654 -5.314 -1.205 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.195 -5.904 -0.685 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.671 -5.065 -1.057 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.758 -6.180 0.327 1.00 0.00 H new ATOM 512 N LYS A 46 1.509 -8.925 -0.909 1.00 0.00 N ATOM 513 CA LYS A 46 0.052 -9.006 -0.934 1.00 0.00 C ATOM 514 C LYS A 46 -0.490 -9.013 0.489 1.00 0.00 C ATOM 515 O LYS A 46 -1.369 -8.227 0.840 1.00 0.00 O ATOM 516 CB LYS A 46 -0.402 -10.264 -1.677 1.00 0.00 C ATOM 517 CG LYS A 46 -1.866 -10.236 -2.084 1.00 0.00 C ATOM 518 CD LYS A 46 -2.423 -11.639 -2.260 1.00 0.00 C ATOM 519 CE LYS A 46 -3.908 -11.692 -1.937 1.00 0.00 C ATOM 520 NZ LYS A 46 -4.154 -11.996 -0.501 1.00 0.00 N ATOM 0 H LYS A 46 1.985 -9.690 -1.387 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.338 -8.135 -1.460 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.212 -10.390 -2.569 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.226 -11.133 -1.043 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.445 -9.706 -1.328 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.975 -9.681 -3.016 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.260 -11.970 -3.286 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.884 -12.330 -1.612 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.369 -10.737 -2.190 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.387 -12.451 -2.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.178 -12.023 -0.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.737 -12.919 -0.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.719 -11.259 0.089 1.00 0.00 H new ATOM 534 N ILE A 47 0.065 -9.898 1.305 1.00 0.00 N ATOM 535 CA ILE A 47 -0.326 -10.013 2.705 1.00 0.00 C ATOM 536 C ILE A 47 0.126 -8.781 3.474 1.00 0.00 C ATOM 537 O ILE A 47 -0.606 -8.231 4.298 1.00 0.00 O ATOM 538 CB ILE A 47 0.306 -11.272 3.342 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.676 -12.444 3.287 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.751 -11.008 4.780 1.00 0.00 C ATOM 541 CD1 ILE A 47 -0.004 -13.799 3.268 1.00 0.00 C ATOM 0 H ILE A 47 0.793 -10.552 1.019 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.412 -10.096 2.752 1.00 0.00 H new ATOM 0 HB ILE A 47 1.194 -11.531 2.765 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.341 -12.390 4.149 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.298 -12.344 2.397 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.191 -11.914 5.197 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.491 -10.208 4.791 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.111 -10.714 5.379 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.763 -14.581 3.229 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.640 -13.874 2.392 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.596 -13.920 4.170 1.00 0.00 H new ATOM 553 N TRP A 48 1.350 -8.368 3.187 1.00 0.00 N ATOM 554 CA TRP A 48 1.961 -7.210 3.821 1.00 0.00 C ATOM 555 C TRP A 48 1.077 -5.990 3.642 1.00 0.00 C ATOM 556 O TRP A 48 0.753 -5.292 4.603 1.00 0.00 O ATOM 557 CB TRP A 48 3.333 -6.991 3.175 1.00 0.00 C ATOM 558 CG TRP A 48 4.118 -5.814 3.672 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.255 -5.859 4.421 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.863 -4.425 3.421 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.718 -4.588 4.647 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.882 -3.694 4.052 1.00 0.00 C ATOM 563 CE3 TRP A 48 2.875 -3.728 2.731 1.00 0.00 C ATOM 564 CZ2 TRP A 48 4.942 -2.305 4.010 1.00 0.00 C ATOM 565 CZ3 TRP A 48 2.935 -2.350 2.689 1.00 0.00 C ATOM 566 CH2 TRP A 48 3.961 -1.652 3.325 1.00 0.00 C ATOM 0 H TRP A 48 1.951 -8.829 2.504 1.00 0.00 H new ATOM 0 HA TRP A 48 2.079 -7.376 4.892 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.930 -7.890 3.326 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.192 -6.879 2.100 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.723 -6.762 4.783 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.556 -4.350 5.177 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.074 -4.257 2.236 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.737 -1.764 4.502 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.173 -1.802 2.154 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.979 -0.573 3.274 1.00 0.00 H new ATOM 577 N PHE A 49 0.676 -5.755 2.405 1.00 0.00 N ATOM 578 CA PHE A 49 -0.192 -4.630 2.091 1.00 0.00 C ATOM 579 C PHE A 49 -1.580 -4.851 2.650 1.00 0.00 C ATOM 580 O PHE A 49 -2.191 -3.941 3.209 1.00 0.00 O ATOM 581 CB PHE A 49 -0.218 -4.367 0.589 1.00 0.00 C ATOM 582 CG PHE A 49 0.888 -3.443 0.200 1.00 0.00 C ATOM 583 CD1 PHE A 49 0.693 -2.076 0.200 1.00 0.00 C ATOM 584 CD2 PHE A 49 2.140 -3.941 -0.103 1.00 0.00 C ATOM 585 CE1 PHE A 49 1.737 -1.216 -0.094 1.00 0.00 C ATOM 586 CE2 PHE A 49 3.184 -3.093 -0.408 1.00 0.00 C ATOM 587 CZ PHE A 49 2.985 -1.730 -0.400 1.00 0.00 C ATOM 0 H PHE A 49 0.936 -6.327 1.601 1.00 0.00 H new ATOM 0 HA PHE A 49 0.212 -3.737 2.569 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.121 -5.308 0.048 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.178 -3.934 0.306 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -0.282 -1.674 0.431 1.00 0.00 H new ATOM 0 HD2 PHE A 49 2.304 -5.009 -0.101 1.00 0.00 H new ATOM 0 HE1 PHE A 49 1.578 -0.148 -0.085 1.00 0.00 H new ATOM 0 HE2 PHE A 49 4.155 -3.497 -0.653 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.802 -1.063 -0.632 1.00 0.00 H new ATOM 597 N GLN A 50 -2.071 -6.069 2.500 1.00 0.00 N ATOM 598 CA GLN A 50 -3.386 -6.413 2.997 1.00 0.00 C ATOM 599 C GLN A 50 -3.447 -6.236 4.511 1.00 0.00 C ATOM 600 O GLN A 50 -4.497 -5.911 5.066 1.00 0.00 O ATOM 601 CB GLN A 50 -3.737 -7.854 2.622 1.00 0.00 C ATOM 602 CG GLN A 50 -4.509 -7.985 1.319 1.00 0.00 C ATOM 603 CD GLN A 50 -3.877 -7.215 0.173 1.00 0.00 C ATOM 604 OE1 GLN A 50 -3.477 -6.061 0.327 1.00 0.00 O ATOM 605 NE2 GLN A 50 -3.787 -7.854 -0.988 1.00 0.00 N ATOM 0 H GLN A 50 -1.578 -6.833 2.038 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.113 -5.744 2.537 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -2.817 -8.433 2.546 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.326 -8.295 3.427 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.576 -9.039 1.048 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.528 -7.629 1.470 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.131 -8.811 -1.072 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.374 -7.388 -1.796 1.00 0.00 H new ATOM 614 N ASN A 51 -2.311 -6.451 5.176 1.00 0.00 N ATOM 615 CA ASN A 51 -2.242 -6.311 6.626 1.00 0.00 C ATOM 616 C ASN A 51 -2.281 -4.842 7.034 1.00 0.00 C ATOM 617 O ASN A 51 -2.889 -4.483 8.041 1.00 0.00 O ATOM 618 CB ASN A 51 -0.969 -6.968 7.164 1.00 0.00 C ATOM 619 CG ASN A 51 -1.174 -7.595 8.529 1.00 0.00 C ATOM 620 OD1 ASN A 51 -1.963 -7.105 9.338 1.00 0.00 O ATOM 621 ND2 ASN A 51 -0.462 -8.685 8.794 1.00 0.00 N ATOM 0 H ASN A 51 -1.432 -6.721 4.734 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.110 -6.812 7.055 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.634 -7.732 6.463 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.177 -6.222 7.225 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -0.558 -9.150 9.697 1.00 0.00 H new ATOM 0 HD22 ASN A 51 0.180 -9.057 8.094 1.00 0.00 H new ATOM 628 N LYS A 52 -1.626 -3.997 6.243 1.00 0.00 N ATOM 629 CA LYS A 52 -1.585 -2.566 6.521 1.00 0.00 C ATOM 630 C LYS A 52 -2.954 -1.928 6.303 1.00 0.00 C ATOM 631 O LYS A 52 -3.369 -1.053 7.063 1.00 0.00 O ATOM 632 CB LYS A 52 -0.544 -1.883 5.633 1.00 0.00 C ATOM 633 CG LYS A 52 0.781 -2.627 5.566 1.00 0.00 C ATOM 634 CD LYS A 52 1.917 -1.802 6.151 1.00 0.00 C ATOM 635 CE LYS A 52 2.942 -2.682 6.849 1.00 0.00 C ATOM 636 NZ LYS A 52 2.414 -3.248 8.121 1.00 0.00 N ATOM 0 H LYS A 52 -1.117 -4.279 5.405 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.305 -2.433 7.566 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.947 -1.784 4.625 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.366 -0.874 6.006 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.698 -3.569 6.108 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.007 -2.875 4.529 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.403 -1.235 5.357 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.515 -1.078 6.859 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.235 -3.495 6.184 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.840 -2.099 7.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.207 -3.562 8.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.869 -2.520 8.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.797 -4.058 7.911 1.00 0.00 H new