USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=3 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 : amide:sc= -0.221 X(o=-0.22,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.0211 X(o=-0.021,f=-0.041) USER MOD Single : A 35 SER OG : rot -58:sc= 0.666 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.635 K(o=-0.63,f=0) USER MOD Single : A 44 GLN : amide:sc= -0.365 X(o=-0.36,f=-0.046) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.0197 X(o=-0.02,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -145:sc= 0.00274 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.699 1.462 -7.550 1.00 0.00 N ATOM 231 CA ARG A 29 5.854 2.315 -7.284 1.00 0.00 C ATOM 232 C ARG A 29 6.553 1.928 -5.983 1.00 0.00 C ATOM 233 O ARG A 29 7.773 1.768 -5.947 1.00 0.00 O ATOM 234 CB ARG A 29 5.423 3.782 -7.224 1.00 0.00 C ATOM 235 CG ARG A 29 6.570 4.763 -7.410 1.00 0.00 C ATOM 236 CD ARG A 29 7.257 5.074 -6.090 1.00 0.00 C ATOM 237 NE ARG A 29 8.711 5.120 -6.226 1.00 0.00 N ATOM 238 CZ ARG A 29 9.377 6.161 -6.719 1.00 0.00 C ATOM 239 NH1 ARG A 29 8.726 7.244 -7.124 1.00 0.00 N ATOM 240 NH2 ARG A 29 10.700 6.120 -6.808 1.00 0.00 N ATOM 0 HA ARG A 29 6.562 2.176 -8.101 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.673 3.963 -7.994 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.946 3.972 -6.263 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.295 4.348 -8.110 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.193 5.686 -7.851 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.898 6.031 -5.711 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.986 4.318 -5.353 1.00 0.00 H new ATOM 0 HE ARG A 29 9.247 4.306 -5.925 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.709 7.282 -7.058 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.243 8.039 -7.501 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.207 5.290 -6.499 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.211 6.918 -7.186 1.00 0.00 H new ATOM 254 N ARG A 30 5.776 1.784 -4.916 1.00 0.00 N ATOM 255 CA ARG A 30 6.327 1.420 -3.613 1.00 0.00 C ATOM 256 C ARG A 30 6.585 -0.080 -3.519 1.00 0.00 C ATOM 257 O ARG A 30 7.462 -0.521 -2.776 1.00 0.00 O ATOM 258 CB ARG A 30 5.385 1.858 -2.491 1.00 0.00 C ATOM 259 CG ARG A 30 6.106 2.265 -1.217 1.00 0.00 C ATOM 260 CD ARG A 30 5.191 3.039 -0.282 1.00 0.00 C ATOM 261 NE ARG A 30 5.902 4.098 0.430 1.00 0.00 N ATOM 262 CZ ARG A 30 5.391 4.771 1.459 1.00 0.00 C ATOM 263 NH1 ARG A 30 4.169 4.497 1.899 1.00 0.00 N ATOM 264 NH2 ARG A 30 6.104 5.720 2.050 1.00 0.00 N ATOM 0 H ARG A 30 4.764 1.913 -4.926 1.00 0.00 H new ATOM 0 HA ARG A 30 7.280 1.938 -3.501 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.781 2.696 -2.841 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.698 1.042 -2.265 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.479 1.376 -0.709 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.973 2.876 -1.468 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.372 3.474 -0.855 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.746 2.353 0.439 1.00 0.00 H new ATOM 0 HE ARG A 30 6.845 4.336 0.121 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.616 3.768 1.448 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.783 5.016 2.688 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.044 5.934 1.716 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.713 6.236 2.838 1.00 0.00 H new ATOM 278 N ARG A 31 5.814 -0.862 -4.268 1.00 0.00 N ATOM 279 CA ARG A 31 5.962 -2.313 -4.255 1.00 0.00 C ATOM 280 C ARG A 31 7.368 -2.720 -4.679 1.00 0.00 C ATOM 281 O ARG A 31 7.958 -3.639 -4.110 1.00 0.00 O ATOM 282 CB ARG A 31 4.934 -2.964 -5.181 1.00 0.00 C ATOM 283 CG ARG A 31 3.607 -3.263 -4.503 1.00 0.00 C ATOM 284 CD ARG A 31 2.528 -3.605 -5.516 1.00 0.00 C ATOM 285 NE ARG A 31 2.879 -4.778 -6.313 1.00 0.00 N ATOM 286 CZ ARG A 31 2.014 -5.440 -7.080 1.00 0.00 C ATOM 287 NH1 ARG A 31 0.747 -5.048 -7.152 1.00 0.00 N ATOM 288 NH2 ARG A 31 2.416 -6.494 -7.774 1.00 0.00 N ATOM 0 H ARG A 31 5.083 -0.517 -4.890 1.00 0.00 H new ATOM 0 HA ARG A 31 5.792 -2.658 -3.235 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.757 -2.307 -6.033 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.348 -3.892 -5.575 1.00 0.00 H new ATOM 0 HG2 ARG A 31 3.731 -4.094 -3.808 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.295 -2.400 -3.915 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.587 -3.788 -4.996 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.367 -2.753 -6.176 1.00 0.00 H new ATOM 0 HE ARG A 31 3.843 -5.110 -6.280 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.433 -4.237 -6.619 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.088 -5.558 -7.741 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.388 -6.799 -7.721 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.754 -7.001 -8.361 1.00 0.00 H new ATOM 302 N GLN A 32 7.897 -2.033 -5.684 1.00 0.00 N ATOM 303 CA GLN A 32 9.233 -2.323 -6.193 1.00 0.00 C ATOM 304 C GLN A 32 10.298 -2.026 -5.140 1.00 0.00 C ATOM 305 O GLN A 32 11.220 -2.817 -4.937 1.00 0.00 O ATOM 306 CB GLN A 32 9.508 -1.505 -7.456 1.00 0.00 C ATOM 307 CG GLN A 32 8.633 -1.894 -8.636 1.00 0.00 C ATOM 308 CD GLN A 32 8.802 -0.963 -9.819 1.00 0.00 C ATOM 309 OE1 GLN A 32 7.824 -0.517 -10.419 1.00 0.00 O ATOM 310 NE2 GLN A 32 10.050 -0.664 -10.164 1.00 0.00 N ATOM 0 H GLN A 32 7.421 -1.269 -6.164 1.00 0.00 H new ATOM 0 HA GLN A 32 9.277 -3.385 -6.437 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.356 -0.449 -7.235 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.555 -1.625 -7.736 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.874 -2.912 -8.942 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.588 -1.894 -8.325 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.832 -1.056 -9.639 1.00 0.00 H new ATOM 0 HE22 GLN A 32 10.226 -0.043 -10.954 1.00 0.00 H new ATOM 319 N GLN A 33 10.167 -0.882 -4.478 1.00 0.00 N ATOM 320 CA GLN A 33 11.122 -0.481 -3.451 1.00 0.00 C ATOM 321 C GLN A 33 10.913 -1.275 -2.165 1.00 0.00 C ATOM 322 O GLN A 33 11.874 -1.644 -1.492 1.00 0.00 O ATOM 323 CB GLN A 33 10.992 1.015 -3.162 1.00 0.00 C ATOM 324 CG GLN A 33 11.800 1.890 -4.106 1.00 0.00 C ATOM 325 CD GLN A 33 12.212 3.205 -3.473 1.00 0.00 C ATOM 326 OE1 GLN A 33 12.942 3.228 -2.480 1.00 0.00 O ATOM 327 NE2 GLN A 33 11.745 4.310 -4.043 1.00 0.00 N ATOM 0 H GLN A 33 9.410 -0.216 -4.634 1.00 0.00 H new ATOM 0 HA GLN A 33 12.124 -0.690 -3.826 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.942 1.299 -3.227 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.312 1.208 -2.138 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.691 1.349 -4.424 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.213 2.091 -5.002 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.143 4.245 -4.864 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.988 5.223 -3.660 1.00 0.00 H new ATOM 336 N LEU A 34 9.654 -1.533 -1.831 1.00 0.00 N ATOM 337 CA LEU A 34 9.323 -2.281 -0.624 1.00 0.00 C ATOM 338 C LEU A 34 9.853 -3.706 -0.705 1.00 0.00 C ATOM 339 O LEU A 34 10.334 -4.258 0.284 1.00 0.00 O ATOM 340 CB LEU A 34 7.811 -2.293 -0.401 1.00 0.00 C ATOM 341 CG LEU A 34 7.277 -1.138 0.448 1.00 0.00 C ATOM 342 CD1 LEU A 34 5.764 -1.053 0.343 1.00 0.00 C ATOM 343 CD2 LEU A 34 7.704 -1.302 1.899 1.00 0.00 C ATOM 0 H LEU A 34 8.846 -1.236 -2.378 1.00 0.00 H new ATOM 0 HA LEU A 34 9.800 -1.785 0.222 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.315 -2.271 -1.371 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.536 -3.233 0.077 1.00 0.00 H new ATOM 0 HG LEU A 34 7.699 -0.208 0.068 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.403 -0.226 0.954 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.480 -0.888 -0.696 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.322 -1.985 0.696 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.316 -0.472 2.489 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.311 -2.240 2.290 1.00 0.00 H new ATOM 0 HD23 LEU A 34 8.792 -1.312 1.959 1.00 0.00 H new ATOM 355 N SER A 35 9.766 -4.297 -1.891 1.00 0.00 N ATOM 356 CA SER A 35 10.243 -5.657 -2.098 1.00 0.00 C ATOM 357 C SER A 35 11.756 -5.730 -1.916 1.00 0.00 C ATOM 358 O SER A 35 12.262 -6.548 -1.149 1.00 0.00 O ATOM 359 CB SER A 35 9.856 -6.150 -3.495 1.00 0.00 C ATOM 360 OG SER A 35 8.832 -7.126 -3.426 1.00 0.00 O ATOM 0 H SER A 35 9.370 -3.856 -2.721 1.00 0.00 H new ATOM 0 HA SER A 35 9.773 -6.301 -1.355 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.520 -5.308 -4.101 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.731 -6.571 -3.991 1.00 0.00 H new ATOM 0 HG SER A 35 9.133 -7.878 -2.874 1.00 0.00 H new ATOM 366 N SER A 36 12.473 -4.866 -2.630 1.00 0.00 N ATOM 367 CA SER A 36 13.929 -4.827 -2.553 1.00 0.00 C ATOM 368 C SER A 36 14.403 -4.329 -1.189 1.00 0.00 C ATOM 369 O SER A 36 15.370 -4.847 -0.631 1.00 0.00 O ATOM 370 CB SER A 36 14.493 -3.930 -3.656 1.00 0.00 C ATOM 371 OG SER A 36 14.224 -4.468 -4.939 1.00 0.00 O ATOM 0 H SER A 36 12.067 -4.183 -3.269 1.00 0.00 H new ATOM 0 HA SER A 36 14.296 -5.844 -2.690 1.00 0.00 H new ATOM 0 HB2 SER A 36 14.057 -2.934 -3.577 1.00 0.00 H new ATOM 0 HB3 SER A 36 15.569 -3.818 -3.523 1.00 0.00 H new ATOM 0 HG SER A 36 14.593 -3.875 -5.626 1.00 0.00 H new ATOM 377 N GLU A 37 13.721 -3.316 -0.660 1.00 0.00 N ATOM 378 CA GLU A 37 14.081 -2.743 0.633 1.00 0.00 C ATOM 379 C GLU A 37 13.895 -3.756 1.757 1.00 0.00 C ATOM 380 O GLU A 37 14.772 -3.929 2.602 1.00 0.00 O ATOM 381 CB GLU A 37 13.243 -1.495 0.915 1.00 0.00 C ATOM 382 CG GLU A 37 13.653 -0.287 0.088 1.00 0.00 C ATOM 383 CD GLU A 37 14.938 0.347 0.583 1.00 0.00 C ATOM 384 OE1 GLU A 37 14.899 1.030 1.627 1.00 0.00 O ATOM 385 OE2 GLU A 37 15.984 0.162 -0.075 1.00 0.00 O ATOM 0 H GLU A 37 12.917 -2.876 -1.107 1.00 0.00 H new ATOM 0 HA GLU A 37 15.134 -2.466 0.592 1.00 0.00 H new ATOM 0 HB2 GLU A 37 12.195 -1.720 0.719 1.00 0.00 H new ATOM 0 HB3 GLU A 37 13.323 -1.245 1.973 1.00 0.00 H new ATOM 0 HG2 GLU A 37 13.778 -0.588 -0.952 1.00 0.00 H new ATOM 0 HG3 GLU A 37 12.854 0.454 0.112 1.00 0.00 H new ATOM 392 N LEU A 38 12.745 -4.421 1.763 1.00 0.00 N ATOM 393 CA LEU A 38 12.446 -5.415 2.788 1.00 0.00 C ATOM 394 C LEU A 38 13.025 -6.779 2.421 1.00 0.00 C ATOM 395 O LEU A 38 13.156 -7.656 3.274 1.00 0.00 O ATOM 396 CB LEU A 38 10.934 -5.528 2.993 1.00 0.00 C ATOM 397 CG LEU A 38 10.286 -4.338 3.703 1.00 0.00 C ATOM 398 CD1 LEU A 38 8.770 -4.455 3.668 1.00 0.00 C ATOM 399 CD2 LEU A 38 10.782 -4.238 5.139 1.00 0.00 C ATOM 0 H LEU A 38 12.006 -4.291 1.072 1.00 0.00 H new ATOM 0 HA LEU A 38 12.910 -5.086 3.718 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.459 -5.653 2.020 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.727 -6.431 3.567 1.00 0.00 H new ATOM 0 HG LEU A 38 10.572 -3.427 3.177 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.327 -3.599 4.178 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.430 -4.476 2.632 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.464 -5.374 4.169 1.00 0.00 H new ATOM 0 HD21 LEU A 38 10.310 -3.386 5.628 1.00 0.00 H new ATOM 0 HD22 LEU A 38 10.527 -5.152 5.676 1.00 0.00 H new ATOM 0 HD23 LEU A 38 11.864 -4.105 5.142 1.00 0.00 H new ATOM 411 N GLY A 39 13.371 -6.954 1.148 1.00 0.00 N ATOM 412 CA GLY A 39 13.929 -8.215 0.702 1.00 0.00 C ATOM 413 C GLY A 39 12.902 -9.329 0.693 1.00 0.00 C ATOM 414 O GLY A 39 13.242 -10.498 0.877 1.00 0.00 O ATOM 0 H GLY A 39 13.274 -6.246 0.421 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.339 -8.094 -0.301 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.758 -8.493 1.353 1.00 0.00 H new ATOM 418 N LEU A 40 11.641 -8.968 0.477 1.00 0.00 N ATOM 419 CA LEU A 40 10.561 -9.947 0.443 1.00 0.00 C ATOM 420 C LEU A 40 9.973 -10.060 -0.956 1.00 0.00 C ATOM 421 O LEU A 40 10.115 -9.154 -1.777 1.00 0.00 O ATOM 422 CB LEU A 40 9.453 -9.574 1.434 1.00 0.00 C ATOM 423 CG LEU A 40 9.277 -8.077 1.695 1.00 0.00 C ATOM 424 CD1 LEU A 40 8.585 -7.412 0.516 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.487 -7.854 2.975 1.00 0.00 C ATOM 0 H LEU A 40 11.342 -8.005 0.323 1.00 0.00 H new ATOM 0 HA LEU A 40 10.983 -10.910 0.729 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.509 -9.974 1.063 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.658 -10.069 2.383 1.00 0.00 H new ATOM 0 HG LEU A 40 10.262 -7.625 1.815 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.467 -6.347 0.717 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.187 -7.547 -0.383 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.604 -7.864 0.367 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.369 -6.784 3.148 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.504 -8.317 2.881 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.020 -8.301 3.814 1.00 0.00 H new ATOM 437 N ASN A 41 9.303 -11.175 -1.215 1.00 0.00 N ATOM 438 CA ASN A 41 8.682 -11.406 -2.509 1.00 0.00 C ATOM 439 C ASN A 41 7.278 -10.812 -2.539 1.00 0.00 C ATOM 440 O ASN A 41 6.646 -10.641 -1.496 1.00 0.00 O ATOM 441 CB ASN A 41 8.624 -12.905 -2.811 1.00 0.00 C ATOM 442 CG ASN A 41 8.851 -13.209 -4.277 1.00 0.00 C ATOM 443 OD1 ASN A 41 9.929 -13.655 -4.672 1.00 0.00 O ATOM 444 ND2 ASN A 41 7.835 -12.966 -5.096 1.00 0.00 N ATOM 0 H ASN A 41 9.177 -11.933 -0.545 1.00 0.00 H new ATOM 0 HA ASN A 41 9.286 -10.916 -3.273 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.376 -13.422 -2.215 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.653 -13.296 -2.508 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.930 -13.149 -6.095 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.959 -12.596 -4.726 1.00 0.00 H new ATOM 451 N GLU A 42 6.793 -10.505 -3.736 1.00 0.00 N ATOM 452 CA GLU A 42 5.459 -9.936 -3.901 1.00 0.00 C ATOM 453 C GLU A 42 4.432 -10.761 -3.134 1.00 0.00 C ATOM 454 O GLU A 42 3.414 -10.242 -2.677 1.00 0.00 O ATOM 455 CB GLU A 42 5.085 -9.903 -5.379 1.00 0.00 C ATOM 456 CG GLU A 42 6.041 -9.088 -6.233 1.00 0.00 C ATOM 457 CD GLU A 42 5.690 -9.135 -7.707 1.00 0.00 C ATOM 458 OE1 GLU A 42 5.342 -10.228 -8.200 1.00 0.00 O ATOM 459 OE2 GLU A 42 5.764 -8.078 -8.370 1.00 0.00 O ATOM 0 H GLU A 42 7.304 -10.640 -4.609 1.00 0.00 H new ATOM 0 HA GLU A 42 5.465 -8.920 -3.507 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.052 -10.924 -5.759 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.080 -9.493 -5.481 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.032 -8.052 -5.894 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.056 -9.461 -6.093 1.00 0.00 H new ATOM 466 N ALA A 43 4.716 -12.050 -2.991 1.00 0.00 N ATOM 467 CA ALA A 43 3.821 -12.947 -2.268 1.00 0.00 C ATOM 468 C ALA A 43 3.641 -12.448 -0.841 1.00 0.00 C ATOM 469 O ALA A 43 2.550 -12.517 -0.274 1.00 0.00 O ATOM 470 CB ALA A 43 4.369 -14.367 -2.274 1.00 0.00 C ATOM 0 H ALA A 43 5.554 -12.496 -3.364 1.00 0.00 H new ATOM 0 HA ALA A 43 2.851 -12.958 -2.765 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.688 -15.022 -1.730 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.464 -14.716 -3.302 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.347 -14.381 -1.794 1.00 0.00 H new ATOM 476 N GLN A 44 4.717 -11.904 -0.286 1.00 0.00 N ATOM 477 CA GLN A 44 4.692 -11.338 1.056 1.00 0.00 C ATOM 478 C GLN A 44 4.059 -9.956 1.005 1.00 0.00 C ATOM 479 O GLN A 44 3.469 -9.482 1.976 1.00 0.00 O ATOM 480 CB GLN A 44 6.111 -11.223 1.604 1.00 0.00 C ATOM 481 CG GLN A 44 6.680 -12.535 2.118 1.00 0.00 C ATOM 482 CD GLN A 44 6.786 -12.573 3.631 1.00 0.00 C ATOM 483 OE1 GLN A 44 7.754 -13.097 4.183 1.00 0.00 O ATOM 484 NE2 GLN A 44 5.790 -12.015 4.311 1.00 0.00 N ATOM 0 H GLN A 44 5.624 -11.843 -0.749 1.00 0.00 H new ATOM 0 HA GLN A 44 4.111 -11.990 1.708 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.763 -10.838 0.820 1.00 0.00 H new ATOM 0 HB3 GLN A 44 6.120 -10.493 2.413 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.049 -13.357 1.781 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.667 -12.693 1.684 1.00 0.00 H new ATOM 0 HE21 GLN A 44 5.007 -11.592 3.813 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.809 -12.010 5.331 1.00 0.00 H new ATOM 493 N ILE A 45 4.200 -9.320 -0.153 1.00 0.00 N ATOM 494 CA ILE A 45 3.664 -7.989 -0.387 1.00 0.00 C ATOM 495 C ILE A 45 2.136 -8.000 -0.346 1.00 0.00 C ATOM 496 O ILE A 45 1.518 -7.084 0.196 1.00 0.00 O ATOM 497 CB ILE A 45 4.159 -7.442 -1.748 1.00 0.00 C ATOM 498 CG1 ILE A 45 5.668 -7.192 -1.687 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.424 -6.167 -2.141 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.051 -6.034 -0.794 1.00 0.00 C ATOM 0 H ILE A 45 4.690 -9.716 -0.955 1.00 0.00 H new ATOM 0 HA ILE A 45 4.022 -7.334 0.408 1.00 0.00 H new ATOM 0 HB ILE A 45 3.947 -8.190 -2.512 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.164 -8.095 -1.331 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.038 -7.002 -2.694 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.798 -5.813 -3.101 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.356 -6.372 -2.221 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.591 -5.402 -1.382 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.134 -5.914 -0.798 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.584 -5.121 -1.162 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.712 -6.231 0.223 1.00 0.00 H new ATOM 512 N LYS A 46 1.527 -9.043 -0.905 1.00 0.00 N ATOM 513 CA LYS A 46 0.072 -9.156 -0.906 1.00 0.00 C ATOM 514 C LYS A 46 -0.450 -9.123 0.525 1.00 0.00 C ATOM 515 O LYS A 46 -1.353 -8.355 0.856 1.00 0.00 O ATOM 516 CB LYS A 46 -0.363 -10.452 -1.594 1.00 0.00 C ATOM 517 CG LYS A 46 -1.796 -10.420 -2.100 1.00 0.00 C ATOM 518 CD LYS A 46 -2.332 -11.823 -2.339 1.00 0.00 C ATOM 519 CE LYS A 46 -2.777 -12.480 -1.042 1.00 0.00 C ATOM 520 NZ LYS A 46 -4.112 -13.124 -1.175 1.00 0.00 N ATOM 0 H LYS A 46 2.014 -9.816 -1.359 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.345 -8.314 -1.458 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.305 -10.651 -2.432 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.252 -11.280 -0.894 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.428 -9.906 -1.376 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.843 -9.848 -3.027 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.172 -11.779 -3.032 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.561 -12.432 -2.811 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.042 -13.227 -0.743 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.812 -11.732 -0.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.379 -13.560 -0.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.819 -12.407 -1.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.073 -13.856 -1.913 1.00 0.00 H new ATOM 534 N ILE A 47 0.150 -9.952 1.371 1.00 0.00 N ATOM 535 CA ILE A 47 -0.218 -10.019 2.779 1.00 0.00 C ATOM 536 C ILE A 47 0.198 -8.737 3.487 1.00 0.00 C ATOM 537 O ILE A 47 -0.544 -8.176 4.294 1.00 0.00 O ATOM 538 CB ILE A 47 0.469 -11.224 3.466 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.459 -12.440 3.458 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.897 -10.883 4.892 1.00 0.00 C ATOM 541 CD1 ILE A 47 0.277 -13.761 3.422 1.00 0.00 C ATOM 0 H ILE A 47 0.899 -10.591 1.103 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.299 -10.141 2.843 1.00 0.00 H new ATOM 0 HB ILE A 47 1.369 -11.466 2.900 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.092 -12.410 4.345 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.119 -12.377 2.593 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.376 -11.751 5.346 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.600 -10.050 4.872 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.021 -10.604 5.478 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.443 -14.579 3.418 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.889 -13.812 2.521 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.917 -13.845 4.301 1.00 0.00 H new ATOM 553 N TRP A 48 1.403 -8.295 3.166 1.00 0.00 N ATOM 554 CA TRP A 48 1.981 -7.090 3.740 1.00 0.00 C ATOM 555 C TRP A 48 1.063 -5.903 3.509 1.00 0.00 C ATOM 556 O TRP A 48 0.730 -5.165 4.437 1.00 0.00 O ATOM 557 CB TRP A 48 3.345 -6.863 3.079 1.00 0.00 C ATOM 558 CG TRP A 48 4.104 -5.649 3.523 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.241 -5.634 4.275 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.819 -4.279 3.209 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.675 -4.344 4.443 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.820 -3.497 3.806 1.00 0.00 C ATOM 563 CE3 TRP A 48 2.817 -3.637 2.486 1.00 0.00 C ATOM 564 CZ2 TRP A 48 4.850 -2.111 3.700 1.00 0.00 C ATOM 565 CZ3 TRP A 48 2.846 -2.262 2.381 1.00 0.00 C ATOM 566 CH2 TRP A 48 3.857 -1.513 2.985 1.00 0.00 C ATOM 0 H TRP A 48 2.012 -8.765 2.496 1.00 0.00 H new ATOM 0 HA TRP A 48 2.104 -7.202 4.817 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.965 -7.740 3.263 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.196 -6.798 2.001 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.728 -6.509 4.679 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.507 -4.063 4.963 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.030 -4.207 2.015 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.632 -1.530 4.167 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.073 -1.756 1.822 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.852 -0.438 2.883 1.00 0.00 H new ATOM 577 N PHE A 49 0.650 -5.736 2.264 1.00 0.00 N ATOM 578 CA PHE A 49 -0.244 -4.646 1.902 1.00 0.00 C ATOM 579 C PHE A 49 -1.629 -4.857 2.477 1.00 0.00 C ATOM 580 O PHE A 49 -2.249 -3.926 2.991 1.00 0.00 O ATOM 581 CB PHE A 49 -0.277 -4.452 0.390 1.00 0.00 C ATOM 582 CG PHE A 49 0.813 -3.528 -0.047 1.00 0.00 C ATOM 583 CD1 PHE A 49 0.596 -2.166 -0.113 1.00 0.00 C ATOM 584 CD2 PHE A 49 2.073 -4.021 -0.330 1.00 0.00 C ATOM 585 CE1 PHE A 49 1.624 -1.305 -0.453 1.00 0.00 C ATOM 586 CE2 PHE A 49 3.102 -3.171 -0.680 1.00 0.00 C ATOM 587 CZ PHE A 49 2.880 -1.813 -0.737 1.00 0.00 C ATOM 0 H PHE A 49 0.918 -6.340 1.487 1.00 0.00 H new ATOM 0 HA PHE A 49 0.145 -3.727 2.341 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.166 -5.415 -0.108 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.244 -4.049 0.091 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -0.385 -1.769 0.103 1.00 0.00 H new ATOM 0 HD2 PHE A 49 2.254 -5.084 -0.277 1.00 0.00 H new ATOM 0 HE1 PHE A 49 1.447 -0.240 -0.497 1.00 0.00 H new ATOM 0 HE2 PHE A 49 4.079 -3.570 -0.909 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.686 -1.145 -1.003 1.00 0.00 H new ATOM 597 N GLN A 50 -2.110 -6.085 2.392 1.00 0.00 N ATOM 598 CA GLN A 50 -3.423 -6.409 2.912 1.00 0.00 C ATOM 599 C GLN A 50 -3.455 -6.224 4.426 1.00 0.00 C ATOM 600 O GLN A 50 -4.493 -5.884 4.996 1.00 0.00 O ATOM 601 CB GLN A 50 -3.808 -7.843 2.546 1.00 0.00 C ATOM 602 CG GLN A 50 -4.342 -7.989 1.130 1.00 0.00 C ATOM 603 CD GLN A 50 -5.559 -8.890 1.056 1.00 0.00 C ATOM 604 OE1 GLN A 50 -6.643 -8.458 0.663 1.00 0.00 O ATOM 605 NE2 GLN A 50 -5.386 -10.151 1.435 1.00 0.00 N ATOM 0 H GLN A 50 -1.613 -6.869 1.970 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.148 -5.731 2.461 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -2.936 -8.486 2.664 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.563 -8.198 3.248 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.599 -7.004 0.739 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.557 -8.391 0.489 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.470 -10.467 1.754 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.169 -10.804 1.407 1.00 0.00 H new ATOM 614 N ASN A 51 -2.313 -6.450 5.075 1.00 0.00 N ATOM 615 CA ASN A 51 -2.219 -6.305 6.524 1.00 0.00 C ATOM 616 C ASN A 51 -2.132 -4.833 6.916 1.00 0.00 C ATOM 617 O ASN A 51 -2.762 -4.398 7.880 1.00 0.00 O ATOM 618 CB ASN A 51 -1.001 -7.061 7.059 1.00 0.00 C ATOM 619 CG ASN A 51 -1.361 -8.435 7.590 1.00 0.00 C ATOM 620 OD1 ASN A 51 -0.963 -8.810 8.694 1.00 0.00 O ATOM 621 ND2 ASN A 51 -2.118 -9.193 6.806 1.00 0.00 N ATOM 0 H ASN A 51 -1.445 -6.733 4.621 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.121 -6.729 6.966 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.263 -7.164 6.264 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.535 -6.478 7.853 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -2.393 -10.127 7.111 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -2.425 -8.842 5.899 1.00 0.00 H new ATOM 628 N LYS A 52 -1.344 -4.071 6.163 1.00 0.00 N ATOM 629 CA LYS A 52 -1.173 -2.647 6.432 1.00 0.00 C ATOM 630 C LYS A 52 -2.435 -1.868 6.074 1.00 0.00 C ATOM 631 O LYS A 52 -2.728 -0.832 6.672 1.00 0.00 O ATOM 632 CB LYS A 52 0.020 -2.100 5.647 1.00 0.00 C ATOM 633 CG LYS A 52 0.860 -1.106 6.432 1.00 0.00 C ATOM 634 CD LYS A 52 2.347 -1.323 6.199 1.00 0.00 C ATOM 635 CE LYS A 52 3.178 -0.773 7.347 1.00 0.00 C ATOM 636 NZ LYS A 52 4.451 -0.168 6.870 1.00 0.00 N ATOM 0 H LYS A 52 -0.814 -4.416 5.362 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.985 -2.524 7.499 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.652 -2.932 5.336 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.343 -1.619 4.739 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.590 -0.091 6.141 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.640 -1.202 7.495 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.546 -2.388 6.082 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.645 -0.839 5.269 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.600 -0.023 7.887 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.399 -1.574 8.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 5.201 -0.343 7.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.719 -0.595 5.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.324 0.857 6.748 1.00 0.00 H new