USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=2 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 X(o=0,f=0.086) USER MOD Single : A 33 GLN : amide:sc= -0.772 X(o=-0.77,f=-0.7!) USER MOD Single : A 35 SER OG : rot -23:sc= 1.24 USER MOD Single : A 36 SER OG : rot 40:sc= 0.208 USER MOD Single : A 41 ASN : amide:sc= -0.0185 X(o=-0.019,f=0) USER MOD Single : A 44 GLN : amide:sc= -0.377 X(o=-0.38,f=-0.051) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.146 X(o=-0.15,f=-0.027) USER MOD Single : A 51 ASN : amide:sc= -1.37 K(o=-1.4,f=-2.3!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.508 1.918 -6.932 1.00 0.00 N ATOM 231 CA ARG A 29 5.773 2.614 -6.717 1.00 0.00 C ATOM 232 C ARG A 29 6.518 2.070 -5.501 1.00 0.00 C ATOM 233 O ARG A 29 7.710 1.771 -5.577 1.00 0.00 O ATOM 234 CB ARG A 29 5.526 4.114 -6.545 1.00 0.00 C ATOM 235 CG ARG A 29 6.772 4.962 -6.745 1.00 0.00 C ATOM 236 CD ARG A 29 6.464 6.237 -7.513 1.00 0.00 C ATOM 237 NE ARG A 29 6.860 6.140 -8.917 1.00 0.00 N ATOM 238 CZ ARG A 29 8.110 6.293 -9.346 1.00 0.00 C ATOM 239 NH1 ARG A 29 9.089 6.546 -8.485 1.00 0.00 N ATOM 240 NH2 ARG A 29 8.384 6.192 -10.640 1.00 0.00 N ATOM 0 HA ARG A 29 6.396 2.444 -7.595 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.762 4.432 -7.255 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.129 4.296 -5.546 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.200 5.215 -5.775 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.523 4.385 -7.284 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.396 6.448 -7.451 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.982 7.075 -7.047 1.00 0.00 H new ATOM 0 HE ARG A 29 6.136 5.944 -9.608 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.885 6.624 -7.489 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.045 6.662 -8.820 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.636 5.997 -11.306 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.342 6.309 -10.969 1.00 0.00 H new ATOM 254 N ARG A 30 5.816 1.947 -4.380 1.00 0.00 N ATOM 255 CA ARG A 30 6.424 1.443 -3.152 1.00 0.00 C ATOM 256 C ARG A 30 6.513 -0.081 -3.154 1.00 0.00 C ATOM 257 O ARG A 30 7.386 -0.660 -2.507 1.00 0.00 O ATOM 258 CB ARG A 30 5.635 1.916 -1.930 1.00 0.00 C ATOM 259 CG ARG A 30 6.490 2.083 -0.684 1.00 0.00 C ATOM 260 CD ARG A 30 5.998 3.232 0.182 1.00 0.00 C ATOM 261 NE ARG A 30 7.101 4.029 0.713 1.00 0.00 N ATOM 262 CZ ARG A 30 6.995 4.831 1.771 1.00 0.00 C ATOM 263 NH1 ARG A 30 5.838 4.948 2.411 1.00 0.00 N ATOM 264 NH2 ARG A 30 8.049 5.518 2.189 1.00 0.00 N ATOM 0 H ARG A 30 4.829 2.188 -4.295 1.00 0.00 H new ATOM 0 HA ARG A 30 7.437 1.842 -3.102 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.156 2.867 -2.162 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.839 1.201 -1.722 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.476 1.159 -0.106 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.525 2.262 -0.974 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.338 3.871 -0.405 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.407 2.836 1.008 1.00 0.00 H new ATOM 0 HE ARG A 30 8.006 3.968 0.246 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.024 4.422 2.093 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.763 5.564 3.221 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.940 5.432 1.700 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.969 6.132 2.999 1.00 0.00 H new ATOM 278 N ARG A 31 5.603 -0.727 -3.876 1.00 0.00 N ATOM 279 CA ARG A 31 5.581 -2.184 -3.947 1.00 0.00 C ATOM 280 C ARG A 31 6.887 -2.728 -4.513 1.00 0.00 C ATOM 281 O ARG A 31 7.416 -3.729 -4.030 1.00 0.00 O ATOM 282 CB ARG A 31 4.407 -2.660 -4.802 1.00 0.00 C ATOM 283 CG ARG A 31 3.999 -4.095 -4.522 1.00 0.00 C ATOM 284 CD ARG A 31 2.512 -4.312 -4.756 1.00 0.00 C ATOM 285 NE ARG A 31 2.260 -5.191 -5.898 1.00 0.00 N ATOM 286 CZ ARG A 31 2.223 -4.776 -7.162 1.00 0.00 C ATOM 287 NH1 ARG A 31 2.431 -3.498 -7.456 1.00 0.00 N ATOM 288 NH2 ARG A 31 1.981 -5.642 -8.136 1.00 0.00 N ATOM 0 H ARG A 31 4.873 -0.266 -4.419 1.00 0.00 H new ATOM 0 HA ARG A 31 5.461 -2.564 -2.932 1.00 0.00 H new ATOM 0 HB2 ARG A 31 3.552 -2.007 -4.628 1.00 0.00 H new ATOM 0 HB3 ARG A 31 4.672 -2.564 -5.855 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.570 -4.767 -5.162 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.246 -4.349 -3.491 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.063 -4.743 -3.861 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.027 -3.350 -4.925 1.00 0.00 H new ATOM 0 HE ARG A 31 2.103 -6.182 -5.714 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.621 -2.828 -6.711 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.401 -3.187 -8.427 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.823 -6.626 -7.916 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.952 -5.325 -9.105 1.00 0.00 H new ATOM 302 N GLN A 32 7.400 -2.064 -5.541 1.00 0.00 N ATOM 303 CA GLN A 32 8.644 -2.484 -6.175 1.00 0.00 C ATOM 304 C GLN A 32 9.843 -2.184 -5.281 1.00 0.00 C ATOM 305 O GLN A 32 10.794 -2.964 -5.219 1.00 0.00 O ATOM 306 CB GLN A 32 8.814 -1.786 -7.525 1.00 0.00 C ATOM 307 CG GLN A 32 9.723 -2.535 -8.487 1.00 0.00 C ATOM 308 CD GLN A 32 11.042 -1.824 -8.719 1.00 0.00 C ATOM 309 OE1 GLN A 32 11.988 -1.982 -7.947 1.00 0.00 O ATOM 310 NE2 GLN A 32 11.111 -1.037 -9.787 1.00 0.00 N ATOM 0 H GLN A 32 6.975 -1.234 -5.953 1.00 0.00 H new ATOM 0 HA GLN A 32 8.594 -3.561 -6.333 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.834 -1.662 -7.986 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.218 -0.787 -7.360 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.917 -3.533 -8.094 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.211 -2.662 -9.441 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.302 -0.936 -10.399 1.00 0.00 H new ATOM 0 HE22 GLN A 32 11.973 -0.534 -9.995 1.00 0.00 H new ATOM 319 N GLN A 33 9.794 -1.047 -4.596 1.00 0.00 N ATOM 320 CA GLN A 33 10.879 -0.640 -3.710 1.00 0.00 C ATOM 321 C GLN A 33 10.862 -1.436 -2.410 1.00 0.00 C ATOM 322 O GLN A 33 11.912 -1.738 -1.843 1.00 0.00 O ATOM 323 CB GLN A 33 10.779 0.856 -3.406 1.00 0.00 C ATOM 324 CG GLN A 33 12.098 1.479 -2.978 1.00 0.00 C ATOM 325 CD GLN A 33 12.141 1.792 -1.495 1.00 0.00 C ATOM 326 OE1 GLN A 33 12.942 1.225 -0.751 1.00 0.00 O ATOM 327 NE2 GLN A 33 11.275 2.698 -1.058 1.00 0.00 N ATOM 0 H GLN A 33 9.014 -0.390 -4.637 1.00 0.00 H new ATOM 0 HA GLN A 33 11.821 -0.843 -4.220 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.412 1.375 -4.292 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.041 1.010 -2.618 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.914 0.800 -3.226 1.00 0.00 H new ATOM 0 HG3 GLN A 33 12.263 2.396 -3.544 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.629 3.143 -1.710 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.255 2.950 -0.070 1.00 0.00 H new ATOM 336 N LEU A 34 9.666 -1.770 -1.937 1.00 0.00 N ATOM 337 CA LEU A 34 9.522 -2.526 -0.699 1.00 0.00 C ATOM 338 C LEU A 34 10.134 -3.914 -0.835 1.00 0.00 C ATOM 339 O LEU A 34 10.784 -4.408 0.085 1.00 0.00 O ATOM 340 CB LEU A 34 8.047 -2.634 -0.308 1.00 0.00 C ATOM 341 CG LEU A 34 7.602 -1.663 0.787 1.00 0.00 C ATOM 342 CD1 LEU A 34 6.167 -1.219 0.558 1.00 0.00 C ATOM 343 CD2 LEU A 34 7.751 -2.302 2.159 1.00 0.00 C ATOM 0 H LEU A 34 8.785 -1.530 -2.391 1.00 0.00 H new ATOM 0 HA LEU A 34 10.056 -1.992 0.087 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.437 -2.464 -1.195 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.847 -3.652 0.026 1.00 0.00 H new ATOM 0 HG LEU A 34 8.243 -0.783 0.746 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.869 -0.529 1.347 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.090 -0.720 -0.408 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.511 -2.089 0.570 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.430 -1.597 2.926 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.135 -3.200 2.211 1.00 0.00 H new ATOM 0 HD23 LEU A 34 8.795 -2.568 2.325 1.00 0.00 H new ATOM 355 N SER A 35 9.928 -4.535 -1.988 1.00 0.00 N ATOM 356 CA SER A 35 10.467 -5.864 -2.240 1.00 0.00 C ATOM 357 C SER A 35 11.990 -5.860 -2.130 1.00 0.00 C ATOM 358 O SER A 35 12.572 -6.655 -1.392 1.00 0.00 O ATOM 359 CB SER A 35 10.045 -6.356 -3.625 1.00 0.00 C ATOM 360 OG SER A 35 9.756 -7.744 -3.608 1.00 0.00 O ATOM 0 H SER A 35 9.393 -4.141 -2.762 1.00 0.00 H new ATOM 0 HA SER A 35 10.066 -6.541 -1.486 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.167 -5.803 -3.959 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.840 -6.156 -4.343 1.00 0.00 H new ATOM 0 HG SER A 35 10.213 -8.164 -2.850 1.00 0.00 H new ATOM 366 N SER A 36 12.628 -4.960 -2.872 1.00 0.00 N ATOM 367 CA SER A 36 14.083 -4.848 -2.865 1.00 0.00 C ATOM 368 C SER A 36 14.600 -4.328 -1.524 1.00 0.00 C ATOM 369 O SER A 36 15.645 -4.766 -1.041 1.00 0.00 O ATOM 370 CB SER A 36 14.547 -3.926 -3.993 1.00 0.00 C ATOM 371 OG SER A 36 13.584 -2.921 -4.260 1.00 0.00 O ATOM 0 H SER A 36 12.159 -4.296 -3.488 1.00 0.00 H new ATOM 0 HA SER A 36 14.492 -5.846 -3.020 1.00 0.00 H new ATOM 0 HB2 SER A 36 15.495 -3.462 -3.721 1.00 0.00 H new ATOM 0 HB3 SER A 36 14.726 -4.511 -4.895 1.00 0.00 H new ATOM 0 HG SER A 36 13.205 -2.599 -3.416 1.00 0.00 H new ATOM 377 N GLU A 37 13.873 -3.383 -0.935 1.00 0.00 N ATOM 378 CA GLU A 37 14.271 -2.794 0.342 1.00 0.00 C ATOM 379 C GLU A 37 14.169 -3.803 1.483 1.00 0.00 C ATOM 380 O GLU A 37 15.101 -3.955 2.271 1.00 0.00 O ATOM 381 CB GLU A 37 13.408 -1.570 0.652 1.00 0.00 C ATOM 382 CG GLU A 37 14.010 -0.652 1.704 1.00 0.00 C ATOM 383 CD GLU A 37 12.958 0.130 2.466 1.00 0.00 C ATOM 384 OE1 GLU A 37 12.443 1.125 1.914 1.00 0.00 O ATOM 385 OE2 GLU A 37 12.651 -0.252 3.615 1.00 0.00 O ATOM 0 H GLU A 37 13.006 -3.008 -1.320 1.00 0.00 H new ATOM 0 HA GLU A 37 15.314 -2.490 0.254 1.00 0.00 H new ATOM 0 HB2 GLU A 37 13.252 -1.004 -0.266 1.00 0.00 H new ATOM 0 HB3 GLU A 37 12.427 -1.904 0.991 1.00 0.00 H new ATOM 0 HG2 GLU A 37 14.596 -1.245 2.406 1.00 0.00 H new ATOM 0 HG3 GLU A 37 14.697 0.044 1.223 1.00 0.00 H new ATOM 392 N LEU A 38 13.033 -4.485 1.571 1.00 0.00 N ATOM 393 CA LEU A 38 12.819 -5.472 2.626 1.00 0.00 C ATOM 394 C LEU A 38 13.396 -6.831 2.237 1.00 0.00 C ATOM 395 O LEU A 38 13.649 -7.675 3.096 1.00 0.00 O ATOM 396 CB LEU A 38 11.326 -5.610 2.933 1.00 0.00 C ATOM 397 CG LEU A 38 10.775 -4.600 3.942 1.00 0.00 C ATOM 398 CD1 LEU A 38 11.110 -3.180 3.515 1.00 0.00 C ATOM 399 CD2 LEU A 38 9.272 -4.771 4.099 1.00 0.00 C ATOM 0 H LEU A 38 12.248 -4.375 0.929 1.00 0.00 H new ATOM 0 HA LEU A 38 13.337 -5.122 3.519 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.769 -5.511 2.002 1.00 0.00 H new ATOM 0 HB3 LEU A 38 11.140 -6.616 3.310 1.00 0.00 H new ATOM 0 HG LEU A 38 11.245 -4.786 4.907 1.00 0.00 H new ATOM 0 HD11 LEU A 38 10.710 -2.477 4.245 1.00 0.00 H new ATOM 0 HD12 LEU A 38 12.192 -3.064 3.455 1.00 0.00 H new ATOM 0 HD13 LEU A 38 10.669 -2.980 2.539 1.00 0.00 H new ATOM 0 HD21 LEU A 38 8.897 -4.045 4.820 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.785 -4.612 3.137 1.00 0.00 H new ATOM 0 HD23 LEU A 38 9.055 -5.779 4.453 1.00 0.00 H new ATOM 411 N GLY A 39 13.604 -7.037 0.940 1.00 0.00 N ATOM 412 CA GLY A 39 14.149 -8.295 0.470 1.00 0.00 C ATOM 413 C GLY A 39 13.149 -9.430 0.565 1.00 0.00 C ATOM 414 O GLY A 39 13.530 -10.590 0.723 1.00 0.00 O ATOM 0 H GLY A 39 13.405 -6.355 0.208 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.471 -8.184 -0.565 1.00 0.00 H new ATOM 0 HA3 GLY A 39 15.035 -8.545 1.054 1.00 0.00 H new ATOM 418 N LEU A 40 11.867 -9.096 0.465 1.00 0.00 N ATOM 419 CA LEU A 40 10.810 -10.098 0.538 1.00 0.00 C ATOM 420 C LEU A 40 10.191 -10.331 -0.833 1.00 0.00 C ATOM 421 O LEU A 40 10.352 -9.522 -1.746 1.00 0.00 O ATOM 422 CB LEU A 40 9.719 -9.672 1.527 1.00 0.00 C ATOM 423 CG LEU A 40 9.510 -8.164 1.666 1.00 0.00 C ATOM 424 CD1 LEU A 40 8.858 -7.604 0.413 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.665 -7.858 2.892 1.00 0.00 C ATOM 0 H LEU A 40 11.535 -8.141 0.333 1.00 0.00 H new ATOM 0 HA LEU A 40 11.260 -11.027 0.888 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.777 -10.125 1.219 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.963 -10.079 2.508 1.00 0.00 H new ATOM 0 HG LEU A 40 10.482 -7.687 1.791 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.715 -6.529 0.526 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.499 -7.796 -0.448 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.891 -8.084 0.260 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.525 -6.780 2.978 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.694 -8.344 2.795 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.169 -8.230 3.784 1.00 0.00 H new ATOM 437 N ASN A 41 9.475 -11.440 -0.965 1.00 0.00 N ATOM 438 CA ASN A 41 8.822 -11.778 -2.220 1.00 0.00 C ATOM 439 C ASN A 41 7.441 -11.136 -2.292 1.00 0.00 C ATOM 440 O ASN A 41 6.818 -10.865 -1.266 1.00 0.00 O ATOM 441 CB ASN A 41 8.704 -13.298 -2.366 1.00 0.00 C ATOM 442 CG ASN A 41 9.353 -13.808 -3.637 1.00 0.00 C ATOM 443 OD1 ASN A 41 10.404 -14.448 -3.598 1.00 0.00 O ATOM 444 ND2 ASN A 41 8.728 -13.524 -4.774 1.00 0.00 N ATOM 0 H ASN A 41 9.333 -12.120 -0.218 1.00 0.00 H new ATOM 0 HA ASN A 41 9.429 -11.392 -3.039 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.168 -13.780 -1.506 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.651 -13.580 -2.360 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.117 -13.839 -5.662 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.859 -12.991 -4.759 1.00 0.00 H new ATOM 451 N GLU A 42 6.964 -10.902 -3.509 1.00 0.00 N ATOM 452 CA GLU A 42 5.651 -10.301 -3.717 1.00 0.00 C ATOM 453 C GLU A 42 4.591 -11.052 -2.920 1.00 0.00 C ATOM 454 O GLU A 42 3.583 -10.480 -2.504 1.00 0.00 O ATOM 455 CB GLU A 42 5.292 -10.331 -5.198 1.00 0.00 C ATOM 456 CG GLU A 42 6.287 -9.598 -6.084 1.00 0.00 C ATOM 457 CD GLU A 42 6.329 -8.109 -5.802 1.00 0.00 C ATOM 458 OE1 GLU A 42 5.301 -7.558 -5.356 1.00 0.00 O ATOM 459 OE2 GLU A 42 7.392 -7.493 -6.029 1.00 0.00 O ATOM 0 H GLU A 42 7.468 -11.120 -4.369 1.00 0.00 H new ATOM 0 HA GLU A 42 5.686 -9.267 -3.374 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.224 -11.369 -5.525 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.305 -9.889 -5.332 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.281 -10.021 -5.936 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.025 -9.759 -7.130 1.00 0.00 H new ATOM 466 N ALA A 43 4.831 -12.341 -2.705 1.00 0.00 N ATOM 467 CA ALA A 43 3.899 -13.171 -1.949 1.00 0.00 C ATOM 468 C ALA A 43 3.710 -12.591 -0.554 1.00 0.00 C ATOM 469 O ALA A 43 2.610 -12.609 -0.001 1.00 0.00 O ATOM 470 CB ALA A 43 4.406 -14.603 -1.870 1.00 0.00 C ATOM 0 H ALA A 43 5.659 -12.832 -3.042 1.00 0.00 H new ATOM 0 HA ALA A 43 2.936 -13.181 -2.460 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.699 -15.208 -1.303 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.506 -15.010 -2.876 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.377 -14.619 -1.374 1.00 0.00 H new ATOM 476 N GLN A 44 4.788 -12.037 -0.012 1.00 0.00 N ATOM 477 CA GLN A 44 4.752 -11.398 1.297 1.00 0.00 C ATOM 478 C GLN A 44 4.156 -10.004 1.156 1.00 0.00 C ATOM 479 O GLN A 44 3.549 -9.466 2.082 1.00 0.00 O ATOM 480 CB GLN A 44 6.163 -11.291 1.872 1.00 0.00 C ATOM 481 CG GLN A 44 6.721 -12.610 2.382 1.00 0.00 C ATOM 482 CD GLN A 44 6.831 -12.653 3.895 1.00 0.00 C ATOM 483 OE1 GLN A 44 7.796 -13.187 4.443 1.00 0.00 O ATOM 484 NE2 GLN A 44 5.840 -12.093 4.579 1.00 0.00 N ATOM 0 H GLN A 44 5.703 -12.018 -0.462 1.00 0.00 H new ATOM 0 HA GLN A 44 4.141 -11.998 1.971 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.829 -10.898 1.104 1.00 0.00 H new ATOM 0 HB3 GLN A 44 6.158 -10.569 2.689 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.081 -13.425 2.045 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.706 -12.776 1.945 1.00 0.00 H new ATOM 0 HE21 GLN A 44 5.059 -11.661 4.085 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.860 -12.094 5.599 1.00 0.00 H new ATOM 493 N ILE A 45 4.347 -9.434 -0.029 1.00 0.00 N ATOM 494 CA ILE A 45 3.853 -8.105 -0.351 1.00 0.00 C ATOM 495 C ILE A 45 2.325 -8.077 -0.361 1.00 0.00 C ATOM 496 O ILE A 45 1.714 -7.118 0.108 1.00 0.00 O ATOM 497 CB ILE A 45 4.403 -7.651 -1.725 1.00 0.00 C ATOM 498 CG1 ILE A 45 5.921 -7.459 -1.638 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.728 -6.373 -2.208 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.333 -6.277 -0.792 1.00 0.00 C ATOM 0 H ILE A 45 4.850 -9.884 -0.794 1.00 0.00 H new ATOM 0 HA ILE A 45 4.202 -7.416 0.418 1.00 0.00 H new ATOM 0 HB ILE A 45 4.180 -8.430 -2.454 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.370 -8.363 -1.228 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.321 -7.332 -2.644 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.141 -6.087 -3.175 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.656 -6.543 -2.307 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.904 -5.574 -1.488 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.420 -6.203 -0.776 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.913 -5.364 -1.214 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.963 -6.411 0.225 1.00 0.00 H new ATOM 512 N LYS A 46 1.708 -9.134 -0.882 1.00 0.00 N ATOM 513 CA LYS A 46 0.252 -9.212 -0.927 1.00 0.00 C ATOM 514 C LYS A 46 -0.317 -9.110 0.482 1.00 0.00 C ATOM 515 O LYS A 46 -1.209 -8.305 0.753 1.00 0.00 O ATOM 516 CB LYS A 46 -0.193 -10.520 -1.582 1.00 0.00 C ATOM 517 CG LYS A 46 -1.450 -10.382 -2.425 1.00 0.00 C ATOM 518 CD LYS A 46 -2.683 -10.846 -1.666 1.00 0.00 C ATOM 519 CE LYS A 46 -3.931 -10.770 -2.531 1.00 0.00 C ATOM 520 NZ LYS A 46 -4.829 -11.937 -2.314 1.00 0.00 N ATOM 0 H LYS A 46 2.190 -9.942 -1.276 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.125 -8.381 -1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.615 -10.896 -2.209 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.367 -11.265 -0.805 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.576 -9.342 -2.725 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.343 -10.966 -3.339 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.537 -11.871 -1.325 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.817 -10.230 -0.777 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.471 -9.850 -2.308 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.643 -10.724 -3.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.668 -11.847 -2.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.322 -12.814 -2.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.125 -11.967 -1.318 1.00 0.00 H new ATOM 534 N ILE A 47 0.229 -9.921 1.379 1.00 0.00 N ATOM 535 CA ILE A 47 -0.188 -9.927 2.775 1.00 0.00 C ATOM 536 C ILE A 47 0.240 -8.633 3.455 1.00 0.00 C ATOM 537 O ILE A 47 -0.507 -8.033 4.228 1.00 0.00 O ATOM 538 CB ILE A 47 0.437 -11.127 3.526 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.501 -12.335 3.472 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.768 -10.769 4.972 1.00 0.00 C ATOM 541 CD1 ILE A 47 0.217 -13.648 3.245 1.00 0.00 C ATOM 0 H ILE A 47 0.969 -10.589 1.161 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.274 -10.014 2.805 1.00 0.00 H new ATOM 0 HB ILE A 47 1.371 -11.385 3.027 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.060 -12.393 4.406 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.228 -12.185 2.674 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.205 -11.634 5.470 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.479 -9.943 4.989 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.144 -10.474 5.491 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.510 -14.460 3.218 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.754 -13.610 2.297 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.924 -13.821 4.056 1.00 0.00 H new ATOM 553 N TRP A 48 1.463 -8.228 3.154 1.00 0.00 N ATOM 554 CA TRP A 48 2.052 -7.022 3.713 1.00 0.00 C ATOM 555 C TRP A 48 1.213 -5.804 3.365 1.00 0.00 C ATOM 556 O TRP A 48 0.856 -5.010 4.236 1.00 0.00 O ATOM 557 CB TRP A 48 3.470 -6.888 3.146 1.00 0.00 C ATOM 558 CG TRP A 48 4.249 -5.688 3.594 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.325 -5.685 4.431 1.00 0.00 C ATOM 560 CD2 TRP A 48 4.053 -4.324 3.197 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.805 -4.409 4.574 1.00 0.00 N ATOM 562 CE2 TRP A 48 5.041 -3.558 3.835 1.00 0.00 C ATOM 563 CE3 TRP A 48 3.141 -3.676 2.371 1.00 0.00 C ATOM 564 CZ2 TRP A 48 5.144 -2.181 3.669 1.00 0.00 C ATOM 565 CZ3 TRP A 48 3.241 -2.310 2.205 1.00 0.00 C ATOM 566 CH2 TRP A 48 4.236 -1.576 2.852 1.00 0.00 C ATOM 0 H TRP A 48 2.078 -8.729 2.512 1.00 0.00 H new ATOM 0 HA TRP A 48 2.088 -7.088 4.800 1.00 0.00 H new ATOM 0 HB2 TRP A 48 4.033 -7.782 3.414 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.404 -6.868 2.058 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.739 -6.560 4.911 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.607 -4.140 5.144 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.366 -4.234 1.867 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.914 -1.612 4.169 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.537 -1.800 1.564 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.288 -0.508 2.702 1.00 0.00 H new ATOM 577 N PHE A 49 0.895 -5.669 2.089 1.00 0.00 N ATOM 578 CA PHE A 49 0.087 -4.550 1.623 1.00 0.00 C ATOM 579 C PHE A 49 -1.343 -4.667 2.106 1.00 0.00 C ATOM 580 O PHE A 49 -1.945 -3.685 2.539 1.00 0.00 O ATOM 581 CB PHE A 49 0.164 -4.421 0.104 1.00 0.00 C ATOM 582 CG PHE A 49 1.332 -3.579 -0.296 1.00 0.00 C ATOM 583 CD1 PHE A 49 2.582 -4.146 -0.452 1.00 0.00 C ATOM 584 CD2 PHE A 49 1.191 -2.212 -0.452 1.00 0.00 C ATOM 585 CE1 PHE A 49 3.678 -3.366 -0.752 1.00 0.00 C ATOM 586 CE2 PHE A 49 2.283 -1.424 -0.767 1.00 0.00 C ATOM 587 CZ PHE A 49 3.531 -2.006 -0.911 1.00 0.00 C ATOM 0 H PHE A 49 1.182 -6.318 1.356 1.00 0.00 H new ATOM 0 HA PHE A 49 0.495 -3.635 2.051 1.00 0.00 H new ATOM 0 HB2 PHE A 49 0.251 -5.410 -0.346 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -0.757 -3.978 -0.276 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.702 -5.213 -0.338 1.00 0.00 H new ATOM 0 HD2 PHE A 49 0.220 -1.756 -0.327 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.651 -3.821 -0.862 1.00 0.00 H new ATOM 0 HE2 PHE A 49 2.163 -0.359 -0.900 1.00 0.00 H new ATOM 0 HZ PHE A 49 4.389 -1.394 -1.148 1.00 0.00 H new ATOM 597 N GLN A 50 -1.882 -5.872 2.036 1.00 0.00 N ATOM 598 CA GLN A 50 -3.241 -6.105 2.475 1.00 0.00 C ATOM 599 C GLN A 50 -3.368 -5.850 3.974 1.00 0.00 C ATOM 600 O GLN A 50 -4.422 -5.433 4.455 1.00 0.00 O ATOM 601 CB GLN A 50 -3.677 -7.533 2.142 1.00 0.00 C ATOM 602 CG GLN A 50 -4.003 -7.742 0.672 1.00 0.00 C ATOM 603 CD GLN A 50 -5.475 -8.018 0.433 1.00 0.00 C ATOM 604 OE1 GLN A 50 -6.113 -7.369 -0.397 1.00 0.00 O ATOM 605 NE2 GLN A 50 -6.022 -8.985 1.161 1.00 0.00 N ATOM 0 H GLN A 50 -1.400 -6.698 1.681 1.00 0.00 H new ATOM 0 HA GLN A 50 -3.895 -5.412 1.946 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -2.884 -8.223 2.432 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.553 -7.785 2.739 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.707 -6.857 0.109 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.414 -8.575 0.288 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -5.455 -9.497 1.837 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -7.009 -9.216 1.044 1.00 0.00 H new ATOM 614 N ASN A 51 -2.285 -6.101 4.712 1.00 0.00 N ATOM 615 CA ASN A 51 -2.284 -5.893 6.155 1.00 0.00 C ATOM 616 C ASN A 51 -2.366 -4.406 6.489 1.00 0.00 C ATOM 617 O ASN A 51 -3.022 -4.010 7.452 1.00 0.00 O ATOM 618 CB ASN A 51 -1.024 -6.496 6.780 1.00 0.00 C ATOM 619 CG ASN A 51 -1.236 -7.916 7.264 1.00 0.00 C ATOM 620 OD1 ASN A 51 -0.445 -8.810 6.966 1.00 0.00 O ATOM 621 ND2 ASN A 51 -2.306 -8.133 8.021 1.00 0.00 N ATOM 0 H ASN A 51 -1.403 -6.447 4.334 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.161 -6.392 6.568 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.217 -6.483 6.047 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.705 -5.875 7.617 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -2.496 -9.069 8.378 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -2.937 -7.363 8.245 1.00 0.00 H new ATOM 628 N LYS A 52 -1.691 -3.588 5.688 1.00 0.00 N ATOM 629 CA LYS A 52 -1.682 -2.145 5.897 1.00 0.00 C ATOM 630 C LYS A 52 -3.097 -1.575 5.848 1.00 0.00 C ATOM 631 O LYS A 52 -3.422 -0.631 6.569 1.00 0.00 O ATOM 632 CB LYS A 52 -0.805 -1.463 4.844 1.00 0.00 C ATOM 633 CG LYS A 52 0.431 -0.796 5.425 1.00 0.00 C ATOM 634 CD LYS A 52 1.460 -0.488 4.347 1.00 0.00 C ATOM 635 CE LYS A 52 1.558 1.006 4.079 1.00 0.00 C ATOM 636 NZ LYS A 52 0.372 1.516 3.339 1.00 0.00 N ATOM 0 H LYS A 52 -1.142 -3.901 4.887 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.269 -1.949 6.887 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.496 -2.203 4.106 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.398 -0.715 4.317 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.144 0.127 5.929 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.876 -1.446 6.178 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.434 -0.868 4.654 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.191 -1.007 3.427 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.652 1.539 5.025 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.461 1.213 3.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.477 2.538 3.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.296 1.026 2.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.487 1.341 3.898 1.00 0.00 H new