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 Set 1.1: A 35 SER OG : rot -57:sc= 0.0751 USER MOD Set 1.2: A 36 SER OG : rot 86:sc= 0.134 USER MOD Single : A 32 GLN : amide:sc=-0.00539 X(o=-0.0054,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.275 K(o=-0.28,f=-2.5!) USER MOD Single : A 41 ASN :FLIP amide:sc= -0.49 F(o=-2.5!,f=-0.49) USER MOD Single : A 44 GLN : amide:sc= -0.464 X(o=-0.46,f=-0.066) 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= -0.0581 K(o=-0.058,f=-1.6!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.606 1.184 -7.438 1.00 0.00 N ATOM 231 CA ARG A 29 5.791 2.003 -7.206 1.00 0.00 C ATOM 232 C ARG A 29 6.488 1.609 -5.907 1.00 0.00 C ATOM 233 O ARG A 29 7.713 1.494 -5.858 1.00 0.00 O ATOM 234 CB ARG A 29 5.410 3.484 -7.164 1.00 0.00 C ATOM 235 CG ARG A 29 6.435 4.396 -7.816 1.00 0.00 C ATOM 236 CD ARG A 29 6.027 4.776 -9.230 1.00 0.00 C ATOM 237 NE ARG A 29 6.824 4.079 -10.237 1.00 0.00 N ATOM 238 CZ ARG A 29 6.544 2.861 -10.697 1.00 0.00 C ATOM 239 NH1 ARG A 29 5.493 2.194 -10.236 1.00 0.00 N ATOM 240 NH2 ARG A 29 7.319 2.307 -11.618 1.00 0.00 N ATOM 0 HA ARG A 29 6.483 1.833 -8.030 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.449 3.617 -7.661 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.276 3.786 -6.125 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.554 5.298 -7.216 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.404 3.898 -7.838 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.972 4.543 -9.378 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.137 5.852 -9.362 1.00 0.00 H new ATOM 0 HE ARG A 29 7.645 4.555 -10.611 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.894 2.614 -9.525 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.284 1.261 -10.593 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.130 2.813 -11.974 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.105 1.374 -11.971 1.00 0.00 H new ATOM 254 N ARG A 30 5.700 1.409 -4.858 1.00 0.00 N ATOM 255 CA ARG A 30 6.241 1.033 -3.556 1.00 0.00 C ATOM 256 C ARG A 30 6.576 -0.455 -3.503 1.00 0.00 C ATOM 257 O ARG A 30 7.432 -0.879 -2.728 1.00 0.00 O ATOM 258 CB ARG A 30 5.244 1.382 -2.450 1.00 0.00 C ATOM 259 CG ARG A 30 5.808 1.212 -1.046 1.00 0.00 C ATOM 260 CD ARG A 30 5.831 2.530 -0.289 1.00 0.00 C ATOM 261 NE ARG A 30 5.611 2.344 1.144 1.00 0.00 N ATOM 262 CZ ARG A 30 5.236 3.319 1.969 1.00 0.00 C ATOM 263 NH1 ARG A 30 5.036 4.548 1.509 1.00 0.00 N ATOM 264 NH2 ARG A 30 5.060 3.066 3.259 1.00 0.00 N ATOM 0 H ARG A 30 4.684 1.501 -4.882 1.00 0.00 H new ATOM 0 HA ARG A 30 7.163 1.594 -3.402 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.917 2.414 -2.579 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.361 0.752 -2.557 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.207 0.487 -0.497 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.819 0.808 -1.106 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.791 3.022 -0.447 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.064 3.192 -0.690 1.00 0.00 H new ATOM 0 HE ARG A 30 5.753 1.413 1.535 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.170 4.750 0.518 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.749 5.291 2.146 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.212 2.124 3.619 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.773 3.813 3.891 1.00 0.00 H new ATOM 278 N ARG A 31 5.895 -1.243 -4.328 1.00 0.00 N ATOM 279 CA ARG A 31 6.120 -2.683 -4.370 1.00 0.00 C ATOM 280 C ARG A 31 7.558 -3.002 -4.763 1.00 0.00 C ATOM 281 O ARG A 31 8.188 -3.888 -4.187 1.00 0.00 O ATOM 282 CB ARG A 31 5.152 -3.341 -5.356 1.00 0.00 C ATOM 283 CG ARG A 31 3.921 -3.941 -4.695 1.00 0.00 C ATOM 284 CD ARG A 31 2.792 -4.131 -5.693 1.00 0.00 C ATOM 285 NE ARG A 31 3.101 -5.163 -6.680 1.00 0.00 N ATOM 286 CZ ARG A 31 2.217 -5.645 -7.550 1.00 0.00 C ATOM 287 NH1 ARG A 31 0.968 -5.193 -7.559 1.00 0.00 N ATOM 288 NH2 ARG A 31 2.582 -6.582 -8.415 1.00 0.00 N ATOM 0 H ARG A 31 5.183 -0.909 -4.977 1.00 0.00 H new ATOM 0 HA ARG A 31 5.941 -3.081 -3.371 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.835 -2.600 -6.090 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.679 -4.124 -5.901 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.178 -4.901 -4.247 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.588 -3.291 -3.886 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.879 -4.400 -5.161 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.597 -3.188 -6.204 1.00 0.00 H new ATOM 0 HE ARG A 31 4.050 -5.536 -6.704 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.682 -4.472 -6.896 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.295 -5.567 -8.228 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.540 -6.933 -8.413 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.905 -6.952 -9.082 1.00 0.00 H new ATOM 302 N GLN A 32 8.068 -2.276 -5.751 1.00 0.00 N ATOM 303 CA GLN A 32 9.430 -2.483 -6.225 1.00 0.00 C ATOM 304 C GLN A 32 10.449 -2.096 -5.157 1.00 0.00 C ATOM 305 O GLN A 32 11.454 -2.781 -4.967 1.00 0.00 O ATOM 306 CB GLN A 32 9.677 -1.671 -7.497 1.00 0.00 C ATOM 307 CG GLN A 32 8.679 -1.958 -8.608 1.00 0.00 C ATOM 308 CD GLN A 32 9.178 -3.008 -9.582 1.00 0.00 C ATOM 309 OE1 GLN A 32 9.579 -2.692 -10.702 1.00 0.00 O ATOM 310 NE2 GLN A 32 9.155 -4.266 -9.158 1.00 0.00 N ATOM 0 H GLN A 32 7.559 -1.539 -6.239 1.00 0.00 H new ATOM 0 HA GLN A 32 9.551 -3.543 -6.446 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.640 -0.609 -7.253 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.683 -1.880 -7.861 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.739 -2.292 -8.170 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.468 -1.036 -9.150 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.814 -4.482 -8.221 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.478 -5.016 -9.769 1.00 0.00 H new ATOM 319 N GLN A 33 10.186 -0.991 -4.468 1.00 0.00 N ATOM 320 CA GLN A 33 11.085 -0.509 -3.424 1.00 0.00 C ATOM 321 C GLN A 33 10.964 -1.344 -2.154 1.00 0.00 C ATOM 322 O GLN A 33 11.965 -1.648 -1.506 1.00 0.00 O ATOM 323 CB GLN A 33 10.792 0.960 -3.112 1.00 0.00 C ATOM 324 CG GLN A 33 10.880 1.869 -4.326 1.00 0.00 C ATOM 325 CD GLN A 33 11.333 3.272 -3.971 1.00 0.00 C ATOM 326 OE1 GLN A 33 11.889 3.504 -2.898 1.00 0.00 O ATOM 327 NE2 GLN A 33 11.094 4.218 -4.873 1.00 0.00 N ATOM 0 H GLN A 33 9.359 -0.412 -4.613 1.00 0.00 H new ATOM 0 HA GLN A 33 12.106 -0.604 -3.794 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.794 1.039 -2.681 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.495 1.309 -2.355 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.574 1.439 -5.048 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.905 1.918 -4.811 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.630 3.981 -5.750 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.374 5.181 -4.688 1.00 0.00 H new ATOM 336 N LEU A 34 9.737 -1.710 -1.799 1.00 0.00 N ATOM 337 CA LEU A 34 9.501 -2.508 -0.601 1.00 0.00 C ATOM 338 C LEU A 34 10.146 -3.881 -0.730 1.00 0.00 C ATOM 339 O LEU A 34 10.727 -4.396 0.225 1.00 0.00 O ATOM 340 CB LEU A 34 8.001 -2.655 -0.343 1.00 0.00 C ATOM 341 CG LEU A 34 7.414 -1.643 0.641 1.00 0.00 C ATOM 342 CD1 LEU A 34 5.916 -1.847 0.780 1.00 0.00 C ATOM 343 CD2 LEU A 34 8.099 -1.760 1.995 1.00 0.00 C ATOM 0 H LEU A 34 8.894 -1.468 -2.321 1.00 0.00 H new ATOM 0 HA LEU A 34 9.955 -1.991 0.245 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.473 -2.564 -1.293 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.809 -3.660 0.034 1.00 0.00 H new ATOM 0 HG LEU A 34 7.589 -0.640 0.253 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.513 -1.119 1.484 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.439 -1.715 -0.191 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.718 -2.854 1.147 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.670 -1.033 2.684 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.953 -2.765 2.391 1.00 0.00 H new ATOM 0 HD23 LEU A 34 9.166 -1.566 1.881 1.00 0.00 H new ATOM 355 N SER A 35 10.044 -4.466 -1.915 1.00 0.00 N ATOM 356 CA SER A 35 10.625 -5.778 -2.162 1.00 0.00 C ATOM 357 C SER A 35 12.143 -5.726 -2.029 1.00 0.00 C ATOM 358 O SER A 35 12.742 -6.527 -1.313 1.00 0.00 O ATOM 359 CB SER A 35 10.237 -6.276 -3.556 1.00 0.00 C ATOM 360 OG SER A 35 10.965 -5.593 -4.562 1.00 0.00 O ATOM 0 H SER A 35 9.567 -4.055 -2.717 1.00 0.00 H new ATOM 0 HA SER A 35 10.235 -6.472 -1.418 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.427 -7.347 -3.629 1.00 0.00 H new ATOM 0 HB3 SER A 35 9.168 -6.130 -3.713 1.00 0.00 H new ATOM 0 HG SER A 35 10.809 -4.629 -4.481 1.00 0.00 H new ATOM 366 N SER A 36 12.761 -4.780 -2.731 1.00 0.00 N ATOM 367 CA SER A 36 14.211 -4.619 -2.698 1.00 0.00 C ATOM 368 C SER A 36 14.695 -4.126 -1.335 1.00 0.00 C ATOM 369 O SER A 36 15.709 -4.594 -0.819 1.00 0.00 O ATOM 370 CB SER A 36 14.659 -3.645 -3.789 1.00 0.00 C ATOM 371 OG SER A 36 14.286 -4.111 -5.074 1.00 0.00 O ATOM 0 H SER A 36 12.278 -4.112 -3.331 1.00 0.00 H new ATOM 0 HA SER A 36 14.654 -5.599 -2.878 1.00 0.00 H new ATOM 0 HB2 SER A 36 14.215 -2.666 -3.611 1.00 0.00 H new ATOM 0 HB3 SER A 36 15.741 -3.517 -3.745 1.00 0.00 H new ATOM 0 HG SER A 36 13.372 -3.820 -5.275 1.00 0.00 H new ATOM 377 N GLU A 37 13.973 -3.164 -0.766 1.00 0.00 N ATOM 378 CA GLU A 37 14.341 -2.591 0.526 1.00 0.00 C ATOM 379 C GLU A 37 14.111 -3.574 1.669 1.00 0.00 C ATOM 380 O GLU A 37 15.008 -3.821 2.475 1.00 0.00 O ATOM 381 CB GLU A 37 13.547 -1.308 0.779 1.00 0.00 C ATOM 382 CG GLU A 37 13.915 -0.171 -0.159 1.00 0.00 C ATOM 383 CD GLU A 37 15.213 0.509 0.231 1.00 0.00 C ATOM 384 OE1 GLU A 37 16.150 -0.200 0.653 1.00 0.00 O ATOM 385 OE2 GLU A 37 15.291 1.750 0.113 1.00 0.00 O ATOM 0 H GLU A 37 13.130 -2.765 -1.179 1.00 0.00 H new ATOM 0 HA GLU A 37 15.406 -2.362 0.491 1.00 0.00 H new ATOM 0 HB2 GLU A 37 12.483 -1.523 0.677 1.00 0.00 H new ATOM 0 HB3 GLU A 37 13.710 -0.987 1.808 1.00 0.00 H new ATOM 0 HG2 GLU A 37 14.002 -0.557 -1.175 1.00 0.00 H new ATOM 0 HG3 GLU A 37 13.111 0.565 -0.165 1.00 0.00 H new ATOM 392 N LEU A 38 12.905 -4.123 1.745 1.00 0.00 N ATOM 393 CA LEU A 38 12.564 -5.067 2.805 1.00 0.00 C ATOM 394 C LEU A 38 12.988 -6.489 2.446 1.00 0.00 C ATOM 395 O LEU A 38 13.026 -7.367 3.309 1.00 0.00 O ATOM 396 CB LEU A 38 11.059 -5.023 3.089 1.00 0.00 C ATOM 397 CG LEU A 38 10.682 -4.651 4.525 1.00 0.00 C ATOM 398 CD1 LEU A 38 10.529 -3.144 4.660 1.00 0.00 C ATOM 399 CD2 LEU A 38 9.402 -5.359 4.940 1.00 0.00 C ATOM 0 H LEU A 38 12.148 -3.933 1.088 1.00 0.00 H new ATOM 0 HA LEU A 38 13.108 -4.771 3.702 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.597 -4.305 2.411 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.632 -5.999 2.859 1.00 0.00 H new ATOM 0 HG LEU A 38 11.483 -4.976 5.189 1.00 0.00 H new ATOM 0 HD11 LEU A 38 10.261 -2.896 5.687 1.00 0.00 H new ATOM 0 HD12 LEU A 38 11.470 -2.658 4.403 1.00 0.00 H new ATOM 0 HD13 LEU A 38 9.746 -2.796 3.986 1.00 0.00 H new ATOM 0 HD21 LEU A 38 9.149 -5.083 5.964 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.591 -5.065 4.274 1.00 0.00 H new ATOM 0 HD23 LEU A 38 9.547 -6.438 4.880 1.00 0.00 H new ATOM 411 N GLY A 39 13.304 -6.717 1.176 1.00 0.00 N ATOM 412 CA GLY A 39 13.715 -8.039 0.746 1.00 0.00 C ATOM 413 C GLY A 39 12.568 -9.029 0.780 1.00 0.00 C ATOM 414 O GLY A 39 12.772 -10.221 1.008 1.00 0.00 O ATOM 0 H GLY A 39 13.283 -6.012 0.439 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.116 -7.983 -0.266 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.520 -8.395 1.388 1.00 0.00 H new ATOM 418 N LEU A 40 11.357 -8.527 0.560 1.00 0.00 N ATOM 419 CA LEU A 40 10.166 -9.365 0.573 1.00 0.00 C ATOM 420 C LEU A 40 9.703 -9.685 -0.840 1.00 0.00 C ATOM 421 O LEU A 40 9.918 -8.906 -1.770 1.00 0.00 O ATOM 422 CB LEU A 40 9.030 -8.662 1.318 1.00 0.00 C ATOM 423 CG LEU A 40 8.981 -8.904 2.824 1.00 0.00 C ATOM 424 CD1 LEU A 40 7.817 -8.141 3.436 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.866 -10.390 3.123 1.00 0.00 C ATOM 0 H LEU A 40 11.176 -7.541 0.370 1.00 0.00 H new ATOM 0 HA LEU A 40 10.424 -10.294 1.081 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.114 -7.589 1.143 1.00 0.00 H new ATOM 0 HB3 LEU A 40 8.082 -8.983 0.885 1.00 0.00 H new ATOM 0 HG LEU A 40 9.908 -8.541 3.268 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.790 -8.320 4.511 1.00 0.00 H new ATOM 0 HD12 LEU A 40 7.942 -7.075 3.248 1.00 0.00 H new ATOM 0 HD13 LEU A 40 6.883 -8.481 2.988 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.832 -10.543 4.202 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.954 -10.782 2.673 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.729 -10.912 2.709 1.00 0.00 H new ATOM 437 N ASN A 41 9.038 -10.823 -0.989 1.00 0.00 N ATOM 438 CA ASN A 41 8.514 -11.232 -2.280 1.00 0.00 C ATOM 439 C ASN A 41 7.127 -10.635 -2.479 1.00 0.00 C ATOM 440 O ASN A 41 6.406 -10.393 -1.511 1.00 0.00 O ATOM 441 CB ASN A 41 8.451 -12.758 -2.374 1.00 0.00 C ATOM 442 CG ASN A 41 7.966 -13.234 -3.730 1.00 0.00 C ATOM 443 OD1 ASN A 41 6.980 -14.122 -3.727 1.00 0.00 O flip ATOM 444 ND2 ASN A 41 8.473 -12.808 -4.768 1.00 0.00 N flip ATOM 0 H ASN A 41 8.850 -11.478 -0.230 1.00 0.00 H new ATOM 0 HA ASN A 41 9.178 -10.868 -3.064 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.440 -13.172 -2.179 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.787 -13.140 -1.599 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.229 -12.125 -4.723 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.136 -13.138 -5.673 1.00 0.00 H new ATOM 451 N GLU A 42 6.751 -10.393 -3.729 1.00 0.00 N ATOM 452 CA GLU A 42 5.445 -9.820 -4.027 1.00 0.00 C ATOM 453 C GLU A 42 4.343 -10.628 -3.348 1.00 0.00 C ATOM 454 O GLU A 42 3.321 -10.083 -2.932 1.00 0.00 O ATOM 455 CB GLU A 42 5.211 -9.784 -5.537 1.00 0.00 C ATOM 456 CG GLU A 42 6.337 -9.118 -6.311 1.00 0.00 C ATOM 457 CD GLU A 42 7.301 -10.120 -6.916 1.00 0.00 C ATOM 458 OE1 GLU A 42 7.045 -10.582 -8.047 1.00 0.00 O ATOM 459 OE2 GLU A 42 8.312 -10.441 -6.257 1.00 0.00 O ATOM 0 H GLU A 42 7.328 -10.583 -4.548 1.00 0.00 H new ATOM 0 HA GLU A 42 5.421 -8.800 -3.643 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.084 -10.804 -5.901 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.280 -9.255 -5.740 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.913 -8.503 -7.104 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.884 -8.449 -5.646 1.00 0.00 H new ATOM 466 N ALA A 43 4.571 -11.933 -3.235 1.00 0.00 N ATOM 467 CA ALA A 43 3.608 -12.828 -2.600 1.00 0.00 C ATOM 468 C ALA A 43 3.410 -12.459 -1.135 1.00 0.00 C ATOM 469 O ALA A 43 2.292 -12.501 -0.619 1.00 0.00 O ATOM 470 CB ALA A 43 4.067 -14.274 -2.724 1.00 0.00 C ATOM 0 H ALA A 43 5.415 -12.395 -3.575 1.00 0.00 H new ATOM 0 HA ALA A 43 2.652 -12.719 -3.112 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.339 -14.929 -2.246 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.156 -14.538 -3.778 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.035 -14.391 -2.237 1.00 0.00 H new ATOM 476 N GLN A 44 4.498 -12.075 -0.477 1.00 0.00 N ATOM 477 CA GLN A 44 4.446 -11.670 0.922 1.00 0.00 C ATOM 478 C GLN A 44 3.939 -10.244 1.015 1.00 0.00 C ATOM 479 O GLN A 44 3.301 -9.848 1.990 1.00 0.00 O ATOM 480 CB GLN A 44 5.836 -11.761 1.547 1.00 0.00 C ATOM 481 CG GLN A 44 6.185 -13.146 2.066 1.00 0.00 C ATOM 482 CD GLN A 44 6.416 -13.166 3.565 1.00 0.00 C ATOM 483 OE1 GLN A 44 7.328 -13.830 4.056 1.00 0.00 O ATOM 484 NE2 GLN A 44 5.586 -12.436 4.301 1.00 0.00 N ATOM 0 H GLN A 44 5.429 -12.036 -0.892 1.00 0.00 H new ATOM 0 HA GLN A 44 3.771 -12.335 1.461 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.578 -11.463 0.806 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.902 -11.048 2.369 1.00 0.00 H new ATOM 0 HG2 GLN A 44 5.380 -13.837 1.817 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.081 -13.505 1.559 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.843 -11.900 3.852 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.691 -12.411 5.315 1.00 0.00 H new ATOM 493 N ILE A 45 4.238 -9.482 -0.026 1.00 0.00 N ATOM 494 CA ILE A 45 3.837 -8.094 -0.113 1.00 0.00 C ATOM 495 C ILE A 45 2.316 -7.969 -0.208 1.00 0.00 C ATOM 496 O ILE A 45 1.723 -7.074 0.393 1.00 0.00 O ATOM 497 CB ILE A 45 4.517 -7.415 -1.318 1.00 0.00 C ATOM 498 CG1 ILE A 45 6.029 -7.310 -1.062 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.906 -6.047 -1.591 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.536 -5.892 -0.901 1.00 0.00 C ATOM 0 H ILE A 45 4.766 -9.813 -0.833 1.00 0.00 H new ATOM 0 HA ILE A 45 4.158 -7.587 0.797 1.00 0.00 H new ATOM 0 HB ILE A 45 4.354 -8.023 -2.208 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.274 -7.875 -0.163 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.560 -7.782 -1.889 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.404 -5.590 -2.446 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.844 -6.160 -1.808 1.00 0.00 H new ATOM 0 HG23 ILE A 45 4.032 -5.411 -0.715 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.611 -5.908 -0.724 1.00 0.00 H new ATOM 0 HD12 ILE A 45 6.326 -5.325 -1.808 1.00 0.00 H new ATOM 0 HD13 ILE A 45 6.036 -5.421 -0.055 1.00 0.00 H new ATOM 512 N LYS A 46 1.681 -8.875 -0.951 1.00 0.00 N ATOM 513 CA LYS A 46 0.227 -8.852 -1.089 1.00 0.00 C ATOM 514 C LYS A 46 -0.419 -8.862 0.291 1.00 0.00 C ATOM 515 O LYS A 46 -1.300 -8.057 0.590 1.00 0.00 O ATOM 516 CB LYS A 46 -0.253 -10.056 -1.904 1.00 0.00 C ATOM 517 CG LYS A 46 -1.523 -9.786 -2.696 1.00 0.00 C ATOM 518 CD LYS A 46 -2.038 -11.046 -3.371 1.00 0.00 C ATOM 519 CE LYS A 46 -3.155 -10.733 -4.353 1.00 0.00 C ATOM 520 NZ LYS A 46 -3.493 -11.905 -5.205 1.00 0.00 N ATOM 0 H LYS A 46 2.145 -9.626 -1.461 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.063 -7.943 -1.615 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.537 -10.357 -2.592 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.426 -10.895 -1.230 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.290 -9.389 -2.031 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.328 -9.023 -3.449 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.220 -11.541 -3.894 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.401 -11.743 -2.615 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.042 -10.416 -3.804 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.857 -9.898 -4.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.259 -11.649 -5.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.654 -12.192 -5.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.802 -12.694 -4.603 1.00 0.00 H new ATOM 534 N ILE A 47 0.061 -9.769 1.134 1.00 0.00 N ATOM 535 CA ILE A 47 -0.425 -9.888 2.506 1.00 0.00 C ATOM 536 C ILE A 47 0.010 -8.672 3.308 1.00 0.00 C ATOM 537 O ILE A 47 -0.734 -8.137 4.128 1.00 0.00 O ATOM 538 CB ILE A 47 0.147 -11.159 3.173 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.844 -12.318 3.052 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.508 -10.907 4.636 1.00 0.00 C ATOM 541 CD1 ILE A 47 -0.555 -13.241 1.888 1.00 0.00 C ATOM 0 H ILE A 47 0.792 -10.438 0.890 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.513 -9.953 2.484 1.00 0.00 H new ATOM 0 HB ILE A 47 1.064 -11.429 2.649 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.829 -12.896 3.976 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.851 -11.915 2.944 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.907 -11.821 5.075 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.258 -10.118 4.695 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.384 -10.601 5.183 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.297 -14.039 1.864 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -0.599 -12.677 0.957 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.439 -13.673 2.004 1.00 0.00 H new ATOM 553 N TRP A 48 1.241 -8.265 3.052 1.00 0.00 N ATOM 554 CA TRP A 48 1.857 -7.127 3.714 1.00 0.00 C ATOM 555 C TRP A 48 0.999 -5.885 3.547 1.00 0.00 C ATOM 556 O TRP A 48 0.680 -5.198 4.517 1.00 0.00 O ATOM 557 CB TRP A 48 3.238 -6.929 3.085 1.00 0.00 C ATOM 558 CG TRP A 48 4.062 -5.797 3.615 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.176 -5.900 4.392 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.881 -4.400 3.360 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.695 -4.655 4.631 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.919 -3.721 4.016 1.00 0.00 C ATOM 563 CE3 TRP A 48 2.944 -3.657 2.646 1.00 0.00 C ATOM 564 CZ2 TRP A 48 5.050 -2.338 3.976 1.00 0.00 C ATOM 565 CZ3 TRP A 48 3.074 -2.284 2.606 1.00 0.00 C ATOM 566 CH2 TRP A 48 4.120 -1.639 3.268 1.00 0.00 C ATOM 0 H TRP A 48 1.848 -8.720 2.371 1.00 0.00 H new ATOM 0 HA TRP A 48 1.952 -7.307 4.785 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.805 -7.851 3.212 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.106 -6.781 2.013 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.589 -6.826 4.764 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.530 -4.459 5.182 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.130 -4.147 2.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.859 -1.837 4.487 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.354 -1.698 2.053 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.193 -0.563 3.218 1.00 0.00 H new ATOM 577 N PHE A 49 0.619 -5.615 2.310 1.00 0.00 N ATOM 578 CA PHE A 49 -0.221 -4.462 2.010 1.00 0.00 C ATOM 579 C PHE A 49 -1.621 -4.653 2.545 1.00 0.00 C ATOM 580 O PHE A 49 -2.208 -3.745 3.133 1.00 0.00 O ATOM 581 CB PHE A 49 -0.238 -4.178 0.513 1.00 0.00 C ATOM 582 CG PHE A 49 0.920 -3.324 0.128 1.00 0.00 C ATOM 583 CD1 PHE A 49 2.128 -3.900 -0.192 1.00 0.00 C ATOM 584 CD2 PHE A 49 0.812 -1.948 0.150 1.00 0.00 C ATOM 585 CE1 PHE A 49 3.228 -3.119 -0.481 1.00 0.00 C ATOM 586 CE2 PHE A 49 1.904 -1.154 -0.152 1.00 0.00 C ATOM 587 CZ PHE A 49 3.117 -1.745 -0.463 1.00 0.00 C ATOM 0 H PHE A 49 0.876 -6.175 1.497 1.00 0.00 H new ATOM 0 HA PHE A 49 0.208 -3.594 2.511 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.205 -5.116 -0.041 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.169 -3.681 0.242 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.216 -4.976 -0.217 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.131 -1.488 0.405 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.173 -3.583 -0.721 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.811 -0.078 -0.145 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.975 -1.130 -0.691 1.00 0.00 H new ATOM 597 N GLN A 50 -2.149 -5.842 2.333 1.00 0.00 N ATOM 598 CA GLN A 50 -3.482 -6.161 2.790 1.00 0.00 C ATOM 599 C GLN A 50 -3.548 -6.117 4.316 1.00 0.00 C ATOM 600 O GLN A 50 -4.587 -5.794 4.890 1.00 0.00 O ATOM 601 CB GLN A 50 -3.898 -7.539 2.266 1.00 0.00 C ATOM 602 CG GLN A 50 -5.145 -8.093 2.927 1.00 0.00 C ATOM 603 CD GLN A 50 -6.100 -8.727 1.935 1.00 0.00 C ATOM 604 OE1 GLN A 50 -6.969 -8.056 1.376 1.00 0.00 O ATOM 605 NE2 GLN A 50 -5.945 -10.026 1.710 1.00 0.00 N ATOM 0 H GLN A 50 -1.673 -6.602 1.847 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.177 -5.417 2.401 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -4.066 -7.473 1.191 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -3.076 -8.239 2.418 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.857 -8.834 3.673 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.658 -7.290 3.457 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -5.212 -10.544 2.195 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.559 -10.506 1.052 1.00 0.00 H new ATOM 614 N ASN A 51 -2.433 -6.442 4.966 1.00 0.00 N ATOM 615 CA ASN A 51 -2.371 -6.436 6.424 1.00 0.00 C ATOM 616 C ASN A 51 -2.168 -5.020 6.955 1.00 0.00 C ATOM 617 O ASN A 51 -2.762 -4.633 7.960 1.00 0.00 O ATOM 618 CB ASN A 51 -1.240 -7.342 6.912 1.00 0.00 C ATOM 619 CG ASN A 51 -1.690 -8.776 7.110 1.00 0.00 C ATOM 620 OD1 ASN A 51 -2.817 -9.136 6.772 1.00 0.00 O ATOM 621 ND2 ASN A 51 -0.809 -9.603 7.661 1.00 0.00 N ATOM 0 H ASN A 51 -1.563 -6.712 4.507 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.320 -6.815 6.803 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.422 -7.317 6.192 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.848 -6.954 7.852 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -1.056 -10.580 7.819 1.00 0.00 H new ATOM 0 HD22 ASN A 51 0.115 -9.261 7.926 1.00 0.00 H new ATOM 628 N LYS A 52 -1.324 -4.254 6.272 1.00 0.00 N ATOM 629 CA LYS A 52 -1.041 -2.881 6.674 1.00 0.00 C ATOM 630 C LYS A 52 -2.296 -2.017 6.584 1.00 0.00 C ATOM 631 O LYS A 52 -2.555 -1.188 7.458 1.00 0.00 O ATOM 632 CB LYS A 52 0.067 -2.290 5.799 1.00 0.00 C ATOM 633 CG LYS A 52 1.091 -1.482 6.579 1.00 0.00 C ATOM 634 CD LYS A 52 1.925 -0.605 5.660 1.00 0.00 C ATOM 635 CE LYS A 52 1.220 0.706 5.351 1.00 0.00 C ATOM 636 NZ LYS A 52 1.519 1.751 6.369 1.00 0.00 N ATOM 0 H LYS A 52 -0.824 -4.561 5.437 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.706 -2.893 7.711 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.577 -3.099 5.276 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.383 -1.653 5.038 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.581 -0.859 7.314 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.745 -2.157 7.131 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.889 -0.400 6.126 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.127 -1.138 4.731 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.527 1.060 4.367 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.144 0.538 5.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.020 2.629 6.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.203 1.425 7.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.543 1.930 6.392 1.00 0.00 H new