USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=4 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 Set 1.1: A 46 LYS NZ :NH3+ -173:sc= 0 (180deg=0) USER MOD Set 1.2: A 50 GLN : amide:sc= 0 X(o=0,f=0.17) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.215 K(o=-0.22,f=-2.5!) USER MOD Single : A 35 SER OG : rot -46:sc= 0.569 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.379 X(o=-0.38,f=0) USER MOD Single : A 44 GLN : amide:sc= -0.319 X(o=-0.32,f=-0.017) USER MOD Single : A 51 ASN : amide:sc= -1.24 K(o=-1.2,f=-2.4!) USER MOD Single : A 52 LYS NZ :NH3+ 159:sc= -0.157 (180deg=-0.839) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.358 1.285 -7.491 1.00 0.00 N ATOM 231 CA ARG A 29 5.563 2.105 -7.394 1.00 0.00 C ATOM 232 C ARG A 29 6.392 1.737 -6.165 1.00 0.00 C ATOM 233 O ARG A 29 7.603 1.537 -6.258 1.00 0.00 O ATOM 234 CB ARG A 29 5.190 3.589 -7.348 1.00 0.00 C ATOM 235 CG ARG A 29 5.922 4.432 -8.380 1.00 0.00 C ATOM 236 CD ARG A 29 6.118 5.859 -7.895 1.00 0.00 C ATOM 237 NE ARG A 29 6.814 5.910 -6.611 1.00 0.00 N ATOM 238 CZ ARG A 29 6.857 6.990 -5.835 1.00 0.00 C ATOM 239 NH1 ARG A 29 6.249 8.109 -6.208 1.00 0.00 N ATOM 240 NH2 ARG A 29 7.512 6.951 -4.683 1.00 0.00 N ATOM 0 HA ARG A 29 6.169 1.912 -8.279 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.116 3.690 -7.504 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.406 3.979 -6.353 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.892 3.984 -8.596 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.358 4.438 -9.313 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.686 6.420 -8.638 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.148 6.347 -7.801 1.00 0.00 H new ATOM 0 HE ARG A 29 7.295 5.069 -6.291 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.745 8.145 -7.094 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.286 8.934 -5.609 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.982 6.094 -4.392 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.546 7.778 -4.087 1.00 0.00 H new ATOM 254 N ARG A 30 5.732 1.655 -5.017 1.00 0.00 N ATOM 255 CA ARG A 30 6.405 1.316 -3.767 1.00 0.00 C ATOM 256 C ARG A 30 6.629 -0.190 -3.648 1.00 0.00 C ATOM 257 O ARG A 30 7.515 -0.638 -2.920 1.00 0.00 O ATOM 258 CB ARG A 30 5.596 1.826 -2.570 1.00 0.00 C ATOM 259 CG ARG A 30 6.381 2.758 -1.660 1.00 0.00 C ATOM 260 CD ARG A 30 5.529 3.260 -0.504 1.00 0.00 C ATOM 261 NE ARG A 30 5.601 4.713 -0.363 1.00 0.00 N ATOM 262 CZ ARG A 30 4.701 5.440 0.296 1.00 0.00 C ATOM 263 NH1 ARG A 30 3.662 4.854 0.879 1.00 0.00 N ATOM 264 NH2 ARG A 30 4.842 6.756 0.374 1.00 0.00 N ATOM 0 H ARG A 30 4.730 1.819 -4.924 1.00 0.00 H new ATOM 0 HA ARG A 30 7.380 1.803 -3.770 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.711 2.348 -2.935 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.246 0.973 -1.988 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.254 2.236 -1.269 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.749 3.606 -2.237 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.492 2.962 -0.661 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.860 2.789 0.422 1.00 0.00 H new ATOM 0 HE ARG A 30 6.387 5.199 -0.795 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.550 3.842 0.823 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.976 5.416 1.382 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.639 7.211 -0.071 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.153 7.314 0.879 1.00 0.00 H new ATOM 278 N ARG A 31 5.819 -0.968 -4.361 1.00 0.00 N ATOM 279 CA ARG A 31 5.929 -2.422 -4.327 1.00 0.00 C ATOM 280 C ARG A 31 7.321 -2.875 -4.751 1.00 0.00 C ATOM 281 O ARG A 31 7.889 -3.802 -4.173 1.00 0.00 O ATOM 282 CB ARG A 31 4.879 -3.054 -5.246 1.00 0.00 C ATOM 283 CG ARG A 31 3.664 -3.594 -4.510 1.00 0.00 C ATOM 284 CD ARG A 31 3.205 -4.920 -5.097 1.00 0.00 C ATOM 285 NE ARG A 31 2.337 -4.736 -6.259 1.00 0.00 N ATOM 286 CZ ARG A 31 1.024 -4.534 -6.181 1.00 0.00 C ATOM 287 NH1 ARG A 31 0.420 -4.483 -4.999 1.00 0.00 N ATOM 288 NH2 ARG A 31 0.311 -4.379 -7.288 1.00 0.00 N ATOM 0 H ARG A 31 5.080 -0.615 -4.969 1.00 0.00 H new ATOM 0 HA ARG A 31 5.756 -2.749 -3.302 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.551 -2.311 -5.973 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.342 -3.865 -5.807 1.00 0.00 H new ATOM 0 HG2 ARG A 31 3.904 -3.725 -3.455 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.852 -2.869 -4.565 1.00 0.00 H new ATOM 0 HD2 ARG A 31 4.076 -5.509 -5.385 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.673 -5.489 -4.334 1.00 0.00 H new ATOM 0 HE ARG A 31 2.763 -4.764 -7.185 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.963 -4.599 -4.143 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.587 -4.328 -4.947 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.769 -4.415 -8.199 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.695 -4.224 -7.229 1.00 0.00 H new ATOM 302 N GLN A 32 7.863 -2.216 -5.766 1.00 0.00 N ATOM 303 CA GLN A 32 9.188 -2.551 -6.274 1.00 0.00 C ATOM 304 C GLN A 32 10.275 -2.164 -5.276 1.00 0.00 C ATOM 305 O GLN A 32 11.246 -2.896 -5.086 1.00 0.00 O ATOM 306 CB GLN A 32 9.433 -1.851 -7.614 1.00 0.00 C ATOM 307 CG GLN A 32 9.552 -2.809 -8.788 1.00 0.00 C ATOM 308 CD GLN A 32 10.991 -3.155 -9.114 1.00 0.00 C ATOM 309 OE1 GLN A 32 11.588 -4.032 -8.490 1.00 0.00 O ATOM 310 NE2 GLN A 32 11.558 -2.465 -10.098 1.00 0.00 N ATOM 0 H GLN A 32 7.406 -1.446 -6.255 1.00 0.00 H new ATOM 0 HA GLN A 32 9.230 -3.630 -6.421 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.616 -1.155 -7.805 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.346 -1.260 -7.544 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.004 -3.724 -8.563 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.082 -2.364 -9.665 1.00 0.00 H new ATOM 0 HE21 GLN A 32 11.026 -1.746 -10.589 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.525 -2.654 -10.362 1.00 0.00 H new ATOM 319 N GLN A 33 10.107 -1.007 -4.644 1.00 0.00 N ATOM 320 CA GLN A 33 11.077 -0.520 -3.671 1.00 0.00 C ATOM 321 C GLN A 33 10.963 -1.270 -2.347 1.00 0.00 C ATOM 322 O GLN A 33 11.970 -1.570 -1.707 1.00 0.00 O ATOM 323 CB GLN A 33 10.886 0.979 -3.437 1.00 0.00 C ATOM 324 CG GLN A 33 11.256 1.834 -4.638 1.00 0.00 C ATOM 325 CD GLN A 33 11.748 3.214 -4.242 1.00 0.00 C ATOM 326 OE1 GLN A 33 11.961 3.494 -3.063 1.00 0.00 O ATOM 327 NE2 GLN A 33 11.931 4.083 -5.229 1.00 0.00 N ATOM 0 H GLN A 33 9.308 -0.390 -4.788 1.00 0.00 H new ATOM 0 HA GLN A 33 12.073 -0.698 -4.077 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.845 1.168 -3.174 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.491 1.285 -2.583 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.030 1.328 -5.215 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.388 1.935 -5.289 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.742 3.808 -6.193 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.261 5.026 -5.024 1.00 0.00 H new ATOM 336 N LEU A 34 9.734 -1.565 -1.939 1.00 0.00 N ATOM 337 CA LEU A 34 9.500 -2.271 -0.684 1.00 0.00 C ATOM 338 C LEU A 34 10.082 -3.678 -0.729 1.00 0.00 C ATOM 339 O LEU A 34 10.649 -4.156 0.253 1.00 0.00 O ATOM 340 CB LEU A 34 8.003 -2.329 -0.380 1.00 0.00 C ATOM 341 CG LEU A 34 7.475 -1.160 0.455 1.00 0.00 C ATOM 342 CD1 LEU A 34 6.315 -0.475 -0.250 1.00 0.00 C ATOM 343 CD2 LEU A 34 7.059 -1.636 1.839 1.00 0.00 C ATOM 0 H LEU A 34 8.887 -1.328 -2.456 1.00 0.00 H new ATOM 0 HA LEU A 34 10.003 -1.721 0.111 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.456 -2.361 -1.322 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.788 -3.259 0.146 1.00 0.00 H new ATOM 0 HG LEU A 34 8.278 -0.432 0.571 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.955 0.353 0.361 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.649 -0.095 -1.215 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.508 -1.191 -0.402 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.686 -0.791 2.418 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.274 -2.386 1.745 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.919 -2.073 2.347 1.00 0.00 H new ATOM 355 N SER A 35 9.943 -4.337 -1.873 1.00 0.00 N ATOM 356 CA SER A 35 10.460 -5.689 -2.037 1.00 0.00 C ATOM 357 C SER A 35 11.973 -5.716 -1.845 1.00 0.00 C ATOM 358 O SER A 35 12.500 -6.549 -1.108 1.00 0.00 O ATOM 359 CB SER A 35 10.099 -6.231 -3.422 1.00 0.00 C ATOM 360 OG SER A 35 10.755 -5.499 -4.443 1.00 0.00 O ATOM 0 H SER A 35 9.478 -3.958 -2.698 1.00 0.00 H new ATOM 0 HA SER A 35 10.003 -6.323 -1.277 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.377 -7.283 -3.488 1.00 0.00 H new ATOM 0 HB3 SER A 35 9.020 -6.177 -3.567 1.00 0.00 H new ATOM 0 HG SER A 35 10.662 -4.539 -4.269 1.00 0.00 H new ATOM 366 N SER A 36 12.666 -4.803 -2.517 1.00 0.00 N ATOM 367 CA SER A 36 14.120 -4.721 -2.426 1.00 0.00 C ATOM 368 C SER A 36 14.570 -4.263 -1.040 1.00 0.00 C ATOM 369 O SER A 36 15.520 -4.806 -0.475 1.00 0.00 O ATOM 370 CB SER A 36 14.663 -3.764 -3.490 1.00 0.00 C ATOM 371 OG SER A 36 16.078 -3.821 -3.553 1.00 0.00 O ATOM 0 H SER A 36 12.243 -4.108 -3.132 1.00 0.00 H new ATOM 0 HA SER A 36 14.519 -5.720 -2.598 1.00 0.00 H new ATOM 0 HB2 SER A 36 14.242 -4.020 -4.462 1.00 0.00 H new ATOM 0 HB3 SER A 36 14.347 -2.746 -3.263 1.00 0.00 H new ATOM 0 HG SER A 36 16.400 -3.202 -4.241 1.00 0.00 H new ATOM 377 N GLU A 37 13.892 -3.253 -0.503 1.00 0.00 N ATOM 378 CA GLU A 37 14.234 -2.713 0.811 1.00 0.00 C ATOM 379 C GLU A 37 14.000 -3.739 1.915 1.00 0.00 C ATOM 380 O GLU A 37 14.843 -3.921 2.793 1.00 0.00 O ATOM 381 CB GLU A 37 13.417 -1.449 1.093 1.00 0.00 C ATOM 382 CG GLU A 37 14.207 -0.360 1.800 1.00 0.00 C ATOM 383 CD GLU A 37 14.631 -0.760 3.198 1.00 0.00 C ATOM 384 OE1 GLU A 37 15.555 -1.592 3.322 1.00 0.00 O ATOM 385 OE2 GLU A 37 14.042 -0.243 4.169 1.00 0.00 O ATOM 0 H GLU A 37 13.103 -2.792 -0.956 1.00 0.00 H new ATOM 0 HA GLU A 37 15.295 -2.463 0.801 1.00 0.00 H new ATOM 0 HB2 GLU A 37 13.035 -1.056 0.151 1.00 0.00 H new ATOM 0 HB3 GLU A 37 12.553 -1.713 1.702 1.00 0.00 H new ATOM 0 HG2 GLU A 37 15.092 -0.118 1.211 1.00 0.00 H new ATOM 0 HG3 GLU A 37 13.603 0.546 1.853 1.00 0.00 H new ATOM 392 N LEU A 38 12.851 -4.403 1.871 1.00 0.00 N ATOM 393 CA LEU A 38 12.512 -5.405 2.876 1.00 0.00 C ATOM 394 C LEU A 38 13.104 -6.767 2.523 1.00 0.00 C ATOM 395 O LEU A 38 13.258 -7.628 3.390 1.00 0.00 O ATOM 396 CB LEU A 38 10.992 -5.519 3.020 1.00 0.00 C ATOM 397 CG LEU A 38 10.339 -4.424 3.865 1.00 0.00 C ATOM 398 CD1 LEU A 38 8.988 -4.036 3.288 1.00 0.00 C ATOM 399 CD2 LEU A 38 10.192 -4.883 5.309 1.00 0.00 C ATOM 0 H LEU A 38 12.140 -4.267 1.153 1.00 0.00 H new ATOM 0 HA LEU A 38 12.940 -5.083 3.825 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.546 -5.504 2.026 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.755 -6.487 3.461 1.00 0.00 H new ATOM 0 HG LEU A 38 10.983 -3.545 3.846 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.540 -3.256 3.903 1.00 0.00 H new ATOM 0 HD12 LEU A 38 9.119 -3.665 2.271 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.334 -4.908 3.275 1.00 0.00 H new ATOM 0 HD21 LEU A 38 9.726 -4.092 5.897 1.00 0.00 H new ATOM 0 HD22 LEU A 38 9.569 -5.777 5.345 1.00 0.00 H new ATOM 0 HD23 LEU A 38 11.176 -5.109 5.721 1.00 0.00 H new ATOM 411 N GLY A 39 13.436 -6.958 1.250 1.00 0.00 N ATOM 412 CA GLY A 39 14.006 -8.220 0.816 1.00 0.00 C ATOM 413 C GLY A 39 12.989 -9.343 0.810 1.00 0.00 C ATOM 414 O GLY A 39 13.338 -10.506 1.006 1.00 0.00 O ATOM 0 H GLY A 39 13.321 -6.263 0.513 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.420 -8.103 -0.186 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.833 -8.487 1.473 1.00 0.00 H new ATOM 418 N LEU A 40 11.727 -8.993 0.582 1.00 0.00 N ATOM 419 CA LEU A 40 10.655 -9.982 0.548 1.00 0.00 C ATOM 420 C LEU A 40 10.068 -10.099 -0.853 1.00 0.00 C ATOM 421 O LEU A 40 10.268 -9.225 -1.696 1.00 0.00 O ATOM 422 CB LEU A 40 9.548 -9.615 1.543 1.00 0.00 C ATOM 423 CG LEU A 40 9.349 -8.117 1.779 1.00 0.00 C ATOM 424 CD1 LEU A 40 8.702 -7.468 0.567 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.508 -7.884 3.025 1.00 0.00 C ATOM 0 H LEU A 40 11.422 -8.034 0.418 1.00 0.00 H new ATOM 0 HA LEU A 40 11.082 -10.944 0.831 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.608 -10.038 1.187 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.770 -10.090 2.499 1.00 0.00 H new ATOM 0 HG LEU A 40 10.326 -7.658 1.932 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.568 -6.402 0.753 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.341 -7.607 -0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.732 -7.929 0.382 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.375 -6.813 3.179 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.534 -8.356 2.900 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.012 -8.316 3.890 1.00 0.00 H new ATOM 437 N ASN A 41 9.340 -11.183 -1.093 1.00 0.00 N ATOM 438 CA ASN A 41 8.721 -11.412 -2.390 1.00 0.00 C ATOM 439 C ASN A 41 7.352 -10.745 -2.459 1.00 0.00 C ATOM 440 O ASN A 41 6.707 -10.518 -1.434 1.00 0.00 O ATOM 441 CB ASN A 41 8.585 -12.913 -2.656 1.00 0.00 C ATOM 442 CG ASN A 41 8.887 -13.274 -4.098 1.00 0.00 C ATOM 443 OD1 ASN A 41 9.959 -13.793 -4.408 1.00 0.00 O ATOM 444 ND2 ASN A 41 7.941 -12.999 -4.987 1.00 0.00 N ATOM 0 H ASN A 41 9.165 -11.916 -0.406 1.00 0.00 H new ATOM 0 HA ASN A 41 9.361 -10.973 -3.156 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.262 -13.459 -1.998 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.573 -13.233 -2.408 1.00 0.00 H new ATOM 0 HD21 ASN A 41 8.088 -13.218 -5.972 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.067 -12.568 -4.685 1.00 0.00 H new ATOM 451 N GLU A 42 6.910 -10.436 -3.673 1.00 0.00 N ATOM 452 CA GLU A 42 5.614 -9.798 -3.881 1.00 0.00 C ATOM 453 C GLU A 42 4.507 -10.601 -3.208 1.00 0.00 C ATOM 454 O GLU A 42 3.494 -10.050 -2.779 1.00 0.00 O ATOM 455 CB GLU A 42 5.323 -9.680 -5.374 1.00 0.00 C ATOM 456 CG GLU A 42 6.400 -8.938 -6.149 1.00 0.00 C ATOM 457 CD GLU A 42 5.931 -8.500 -7.522 1.00 0.00 C ATOM 458 OE1 GLU A 42 5.895 -9.351 -8.435 1.00 0.00 O ATOM 459 OE2 GLU A 42 5.602 -7.306 -7.685 1.00 0.00 O ATOM 0 H GLU A 42 7.431 -10.617 -4.531 1.00 0.00 H new ATOM 0 HA GLU A 42 5.647 -8.803 -3.438 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.209 -10.680 -5.793 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.371 -9.167 -5.510 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.715 -8.063 -5.580 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.274 -9.580 -6.255 1.00 0.00 H new ATOM 466 N ALA A 43 4.711 -11.911 -3.113 1.00 0.00 N ATOM 467 CA ALA A 43 3.731 -12.788 -2.482 1.00 0.00 C ATOM 468 C ALA A 43 3.500 -12.348 -1.044 1.00 0.00 C ATOM 469 O ALA A 43 2.377 -12.374 -0.541 1.00 0.00 O ATOM 470 CB ALA A 43 4.199 -14.234 -2.529 1.00 0.00 C ATOM 0 H ALA A 43 5.542 -12.387 -3.463 1.00 0.00 H new ATOM 0 HA ALA A 43 2.791 -12.719 -3.029 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.455 -14.873 -2.054 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.330 -14.540 -3.567 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.148 -14.327 -2.000 1.00 0.00 H new ATOM 476 N GLN A 44 4.575 -11.905 -0.404 1.00 0.00 N ATOM 477 CA GLN A 44 4.508 -11.408 0.962 1.00 0.00 C ATOM 478 C GLN A 44 3.950 -9.993 0.957 1.00 0.00 C ATOM 479 O GLN A 44 3.336 -9.542 1.925 1.00 0.00 O ATOM 480 CB GLN A 44 5.901 -11.401 1.584 1.00 0.00 C ATOM 481 CG GLN A 44 6.429 -12.784 1.925 1.00 0.00 C ATOM 482 CD GLN A 44 5.743 -13.386 3.136 1.00 0.00 C ATOM 483 OE1 GLN A 44 5.250 -14.513 3.088 1.00 0.00 O ATOM 484 NE2 GLN A 44 5.709 -12.634 4.231 1.00 0.00 N ATOM 0 H GLN A 44 5.509 -11.880 -0.814 1.00 0.00 H new ATOM 0 HA GLN A 44 3.859 -12.059 1.548 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.594 -10.918 0.895 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.880 -10.797 2.491 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.291 -13.443 1.068 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.501 -12.724 2.111 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.131 -11.705 4.225 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.261 -12.985 5.077 1.00 0.00 H new ATOM 493 N ILE A 45 4.178 -9.304 -0.155 1.00 0.00 N ATOM 494 CA ILE A 45 3.720 -7.936 -0.333 1.00 0.00 C ATOM 495 C ILE A 45 2.193 -7.866 -0.361 1.00 0.00 C ATOM 496 O ILE A 45 1.598 -6.950 0.205 1.00 0.00 O ATOM 497 CB ILE A 45 4.299 -7.333 -1.635 1.00 0.00 C ATOM 498 CG1 ILE A 45 5.819 -7.188 -1.515 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.659 -5.991 -1.955 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.254 -6.024 -0.646 1.00 0.00 C ATOM 0 H ILE A 45 4.685 -9.680 -0.956 1.00 0.00 H new ATOM 0 HA ILE A 45 4.077 -7.353 0.516 1.00 0.00 H new ATOM 0 HB ILE A 45 4.071 -8.013 -2.456 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.232 -8.110 -1.105 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.243 -7.064 -2.511 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.087 -5.594 -2.875 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.584 -6.121 -2.082 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.846 -5.295 -1.138 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.343 -5.985 -0.608 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.872 -5.094 -1.066 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.861 -6.155 0.362 1.00 0.00 H new ATOM 512 N LYS A 46 1.560 -8.843 -1.008 1.00 0.00 N ATOM 513 CA LYS A 46 0.102 -8.877 -1.081 1.00 0.00 C ATOM 514 C LYS A 46 -0.488 -8.886 0.323 1.00 0.00 C ATOM 515 O LYS A 46 -1.368 -8.090 0.651 1.00 0.00 O ATOM 516 CB LYS A 46 -0.366 -10.111 -1.857 1.00 0.00 C ATOM 517 CG LYS A 46 -1.802 -10.014 -2.344 1.00 0.00 C ATOM 518 CD LYS A 46 -2.341 -11.372 -2.764 1.00 0.00 C ATOM 519 CE LYS A 46 -2.991 -12.098 -1.597 1.00 0.00 C ATOM 520 NZ LYS A 46 -4.452 -11.821 -1.514 1.00 0.00 N ATOM 0 H LYS A 46 2.029 -9.614 -1.484 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.243 -7.986 -1.606 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.290 -10.261 -2.714 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.265 -10.990 -1.220 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.428 -9.602 -1.553 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.856 -9.324 -3.186 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.069 -11.244 -3.565 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.529 -11.979 -3.165 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.830 -13.171 -1.702 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.511 -11.794 -0.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.835 -12.236 -0.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.611 -10.793 -1.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.932 -12.240 -2.336 1.00 0.00 H new ATOM 534 N ILE A 47 0.030 -9.782 1.152 1.00 0.00 N ATOM 535 CA ILE A 47 -0.406 -9.898 2.539 1.00 0.00 C ATOM 536 C ILE A 47 0.038 -8.673 3.324 1.00 0.00 C ATOM 537 O ILE A 47 -0.691 -8.144 4.163 1.00 0.00 O ATOM 538 CB ILE A 47 0.199 -11.162 3.193 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.771 -12.338 3.076 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.569 -10.911 4.654 1.00 0.00 C ATOM 541 CD1 ILE A 47 -0.693 -13.055 1.745 1.00 0.00 C ATOM 0 H ILE A 47 0.759 -10.445 0.886 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.493 -9.973 2.552 1.00 0.00 H new ATOM 0 HB ILE A 47 1.116 -11.411 2.658 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.565 -13.050 3.876 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.788 -11.976 3.226 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.991 -11.819 5.084 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.303 -10.107 4.710 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.323 -10.627 5.212 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.408 -13.878 1.732 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -0.928 -12.357 0.941 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.314 -13.447 1.602 1.00 0.00 H new ATOM 553 N TRP A 48 1.254 -8.249 3.032 1.00 0.00 N ATOM 554 CA TRP A 48 1.868 -7.100 3.677 1.00 0.00 C ATOM 555 C TRP A 48 1.008 -5.861 3.496 1.00 0.00 C ATOM 556 O TRP A 48 0.693 -5.161 4.458 1.00 0.00 O ATOM 557 CB TRP A 48 3.250 -6.902 3.048 1.00 0.00 C ATOM 558 CG TRP A 48 4.064 -5.762 3.576 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.183 -5.855 4.347 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.863 -4.364 3.332 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.687 -4.604 4.594 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.895 -3.675 3.989 1.00 0.00 C ATOM 563 CE3 TRP A 48 2.915 -3.629 2.628 1.00 0.00 C ATOM 564 CZ2 TRP A 48 5.008 -2.290 3.958 1.00 0.00 C ATOM 565 CZ3 TRP A 48 3.025 -2.254 2.596 1.00 0.00 C ATOM 566 CH2 TRP A 48 4.065 -1.598 3.257 1.00 0.00 C ATOM 0 H TRP A 48 1.849 -8.696 2.335 1.00 0.00 H new ATOM 0 HA TRP A 48 1.963 -7.270 4.749 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.821 -7.821 3.182 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.120 -6.761 1.975 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.610 -6.778 4.710 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.522 -4.401 5.143 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.106 -4.127 2.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.812 -1.781 4.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.294 -1.675 2.050 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.124 -0.521 3.212 1.00 0.00 H new ATOM 577 N PHE A 49 0.626 -5.603 2.256 1.00 0.00 N ATOM 578 CA PHE A 49 -0.210 -4.451 1.947 1.00 0.00 C ATOM 579 C PHE A 49 -1.614 -4.626 2.485 1.00 0.00 C ATOM 580 O PHE A 49 -2.198 -3.697 3.043 1.00 0.00 O ATOM 581 CB PHE A 49 -0.211 -4.164 0.449 1.00 0.00 C ATOM 582 CG PHE A 49 0.938 -3.284 0.081 1.00 0.00 C ATOM 583 CD1 PHE A 49 2.171 -3.832 -0.211 1.00 0.00 C ATOM 584 CD2 PHE A 49 0.801 -1.908 0.093 1.00 0.00 C ATOM 585 CE1 PHE A 49 3.256 -3.027 -0.481 1.00 0.00 C ATOM 586 CE2 PHE A 49 1.882 -1.092 -0.191 1.00 0.00 C ATOM 587 CZ PHE A 49 3.114 -1.657 -0.473 1.00 0.00 C ATOM 0 H PHE A 49 0.879 -6.172 1.449 1.00 0.00 H new ATOM 0 HA PHE A 49 0.218 -3.583 2.448 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.151 -5.100 -0.106 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.148 -3.685 0.166 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.287 -4.906 -0.228 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.157 -1.467 0.326 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.217 -3.470 -0.699 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.765 -0.018 -0.193 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.963 -1.024 -0.686 1.00 0.00 H new ATOM 597 N GLN A 50 -2.154 -5.822 2.320 1.00 0.00 N ATOM 598 CA GLN A 50 -3.491 -6.108 2.797 1.00 0.00 C ATOM 599 C GLN A 50 -3.536 -6.065 4.321 1.00 0.00 C ATOM 600 O GLN A 50 -4.560 -5.717 4.911 1.00 0.00 O ATOM 601 CB GLN A 50 -3.961 -7.475 2.292 1.00 0.00 C ATOM 602 CG GLN A 50 -4.346 -7.481 0.822 1.00 0.00 C ATOM 603 CD GLN A 50 -5.656 -8.201 0.565 1.00 0.00 C ATOM 604 OE1 GLN A 50 -6.711 -7.577 0.455 1.00 0.00 O ATOM 605 NE2 GLN A 50 -5.594 -9.524 0.469 1.00 0.00 N ATOM 0 H GLN A 50 -1.688 -6.605 1.862 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.163 -5.344 2.407 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.168 -8.205 2.454 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.817 -7.797 2.885 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.425 -6.454 0.467 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.554 -7.958 0.245 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.698 -10.001 0.567 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.443 -10.063 0.298 1.00 0.00 H new ATOM 614 N ASN A 51 -2.421 -6.421 4.957 1.00 0.00 N ATOM 615 CA ASN A 51 -2.341 -6.419 6.414 1.00 0.00 C ATOM 616 C ASN A 51 -2.143 -5.004 6.945 1.00 0.00 C ATOM 617 O ASN A 51 -2.746 -4.616 7.947 1.00 0.00 O ATOM 618 CB ASN A 51 -1.196 -7.318 6.885 1.00 0.00 C ATOM 619 CG ASN A 51 -1.607 -8.773 6.987 1.00 0.00 C ATOM 620 OD1 ASN A 51 -2.766 -9.121 6.758 1.00 0.00 O ATOM 621 ND2 ASN A 51 -0.657 -9.634 7.334 1.00 0.00 N ATOM 0 H ASN A 51 -1.564 -6.713 4.487 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.282 -6.807 6.805 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.359 -7.228 6.193 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.844 -6.974 7.858 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -0.875 -10.627 7.420 1.00 0.00 H new ATOM 0 HD22 ASN A 51 0.291 -9.302 7.515 1.00 0.00 H new ATOM 628 N LYS A 52 -1.295 -4.237 6.269 1.00 0.00 N ATOM 629 CA LYS A 52 -1.017 -2.863 6.674 1.00 0.00 C ATOM 630 C LYS A 52 -2.267 -1.999 6.559 1.00 0.00 C ATOM 631 O LYS A 52 -2.505 -1.118 7.385 1.00 0.00 O ATOM 632 CB LYS A 52 0.106 -2.274 5.818 1.00 0.00 C ATOM 633 CG LYS A 52 0.982 -1.281 6.563 1.00 0.00 C ATOM 634 CD LYS A 52 1.705 -0.348 5.606 1.00 0.00 C ATOM 635 CE LYS A 52 0.762 0.691 5.021 1.00 0.00 C ATOM 636 NZ LYS A 52 0.073 1.476 6.083 1.00 0.00 N ATOM 0 H LYS A 52 -0.788 -4.543 5.438 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.701 -2.875 7.717 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.729 -3.086 5.443 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.331 -1.780 4.950 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.369 -0.696 7.249 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.711 -1.820 7.168 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.519 0.152 6.130 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.154 -0.928 4.800 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.322 1.367 4.375 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.019 0.196 4.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.268 2.374 5.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.734 0.931 6.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.739 1.672 6.857 1.00 0.00 H new