USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 300 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 26 CYS SG : rot 161:sc= -2.79! USER MOD Set 1.2: A 29 CYS SG : rot -50:sc= -10.1! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -6.04! C(o=-20!,f=-21!) USER MOD Set 1.4: A 39 CYS SG : rot -165:sc= -0.847 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0272 X(o=-0.027,f=-0.28) USER MOD Single : A 12 GLN : amide:sc= -0.325 K(o=-0.33,f=-2.6!) USER MOD Single : A 25 GLN : amide:sc= -0.759 K(o=-0.76,f=-2.2!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -151:sc= 0.106 (180deg=-0.0361) USER MOD Single : A 52 GLN : amide:sc= -0.0102 X(o=-0.01,f=-0.49) USER MOD Single : A 53 THR OG1 : rot 180:sc=0.000177 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 8 56.508 17.952 25.812 1.00 0.00 N ATOM 93 CA LYS A 8 57.651 18.567 25.160 1.00 0.00 C ATOM 94 C LYS A 8 57.256 18.997 23.746 1.00 0.00 C ATOM 95 O LYS A 8 57.541 20.120 23.332 1.00 0.00 O ATOM 96 CB LYS A 8 58.860 17.629 25.201 1.00 0.00 C ATOM 97 CG LYS A 8 58.423 16.167 25.096 1.00 0.00 C ATOM 98 CD LYS A 8 59.500 15.321 24.411 1.00 0.00 C ATOM 99 CE LYS A 8 58.940 14.618 23.173 1.00 0.00 C ATOM 100 NZ LYS A 8 58.145 13.434 23.565 1.00 0.00 N ATOM 0 HA LYS A 8 57.955 19.467 25.695 1.00 0.00 H new ATOM 0 HB2 LYS A 8 59.539 17.869 24.383 1.00 0.00 H new ATOM 0 HB3 LYS A 8 59.412 17.782 26.128 1.00 0.00 H new ATOM 0 HG2 LYS A 8 58.223 15.771 26.092 1.00 0.00 H new ATOM 0 HG3 LYS A 8 57.492 16.101 24.534 1.00 0.00 H new ATOM 0 HD2 LYS A 8 60.339 15.956 24.125 1.00 0.00 H new ATOM 0 HD3 LYS A 8 59.885 14.580 25.111 1.00 0.00 H new ATOM 0 HE2 LYS A 8 58.318 15.310 22.605 1.00 0.00 H new ATOM 0 HE3 LYS A 8 59.757 14.314 22.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 57.772 12.969 22.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 58.749 12.768 24.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 57.354 13.732 24.171 1.00 0.00 H new ATOM 114 N GLN A 9 56.605 18.081 23.042 1.00 0.00 N ATOM 115 CA GLN A 9 56.169 18.353 21.683 1.00 0.00 C ATOM 116 C GLN A 9 55.370 17.168 21.136 1.00 0.00 C ATOM 117 O GLN A 9 55.585 16.028 21.546 1.00 0.00 O ATOM 118 CB GLN A 9 57.359 18.676 20.779 1.00 0.00 C ATOM 119 CG GLN A 9 57.042 19.855 19.856 1.00 0.00 C ATOM 120 CD GLN A 9 58.314 20.627 19.497 1.00 0.00 C ATOM 121 OE1 GLN A 9 59.108 20.995 20.346 1.00 0.00 O ATOM 122 NE2 GLN A 9 58.460 20.854 18.195 1.00 0.00 N ATOM 0 H GLN A 9 56.369 17.151 23.388 1.00 0.00 H new ATOM 0 HA GLN A 9 55.520 19.229 21.699 1.00 0.00 H new ATOM 0 HB2 GLN A 9 58.231 18.912 21.390 1.00 0.00 H new ATOM 0 HB3 GLN A 9 57.615 17.801 20.182 1.00 0.00 H new ATOM 0 HG2 GLN A 9 56.564 19.491 18.946 1.00 0.00 H new ATOM 0 HG3 GLN A 9 56.332 20.523 20.344 1.00 0.00 H new ATOM 0 HE21 GLN A 9 57.757 20.518 17.537 1.00 0.00 H new ATOM 0 HE22 GLN A 9 59.275 21.364 17.854 1.00 0.00 H new ATOM 131 N ASP A 10 54.465 17.478 20.219 1.00 0.00 N ATOM 132 CA ASP A 10 53.634 16.453 19.612 1.00 0.00 C ATOM 133 C ASP A 10 54.514 15.505 18.796 1.00 0.00 C ATOM 134 O ASP A 10 55.646 15.845 18.451 1.00 0.00 O ATOM 135 CB ASP A 10 52.601 17.070 18.666 1.00 0.00 C ATOM 136 CG ASP A 10 53.142 17.474 17.294 1.00 0.00 C ATOM 137 OD1 ASP A 10 54.047 18.336 17.271 1.00 0.00 O ATOM 138 OD2 ASP A 10 52.637 16.912 16.297 1.00 0.00 O ATOM 0 H ASP A 10 54.289 18.425 19.882 1.00 0.00 H new ATOM 0 HA ASP A 10 53.119 15.920 20.411 1.00 0.00 H new ATOM 0 HB2 ASP A 10 51.789 16.357 18.524 1.00 0.00 H new ATOM 0 HB3 ASP A 10 52.172 17.950 19.145 1.00 0.00 H new ATOM 143 N ARG A 11 53.963 14.335 18.510 1.00 0.00 N ATOM 144 CA ARG A 11 54.685 13.335 17.742 1.00 0.00 C ATOM 145 C ARG A 11 54.962 13.851 16.328 1.00 0.00 C ATOM 146 O ARG A 11 54.232 14.701 15.819 1.00 0.00 O ATOM 147 CB ARG A 11 53.892 12.029 17.654 1.00 0.00 C ATOM 148 CG ARG A 11 54.805 10.819 17.858 1.00 0.00 C ATOM 149 CD ARG A 11 54.190 9.828 18.850 1.00 0.00 C ATOM 150 NE ARG A 11 55.003 8.592 18.899 1.00 0.00 N ATOM 151 CZ ARG A 11 56.078 8.430 19.682 1.00 0.00 C ATOM 152 NH1 ARG A 11 56.479 9.425 20.485 1.00 0.00 N ATOM 153 NH2 ARG A 11 56.754 7.273 19.661 1.00 0.00 N ATOM 0 H ARG A 11 53.024 14.057 18.796 1.00 0.00 H new ATOM 0 HA ARG A 11 55.628 13.141 18.254 1.00 0.00 H new ATOM 0 HB2 ARG A 11 53.104 12.026 18.408 1.00 0.00 H new ATOM 0 HB3 ARG A 11 53.403 11.961 16.682 1.00 0.00 H new ATOM 0 HG2 ARG A 11 54.977 10.323 16.903 1.00 0.00 H new ATOM 0 HG3 ARG A 11 55.777 11.150 18.224 1.00 0.00 H new ATOM 0 HD2 ARG A 11 54.137 10.278 19.841 1.00 0.00 H new ATOM 0 HD3 ARG A 11 53.169 9.590 18.553 1.00 0.00 H new ATOM 0 HE ARG A 11 54.727 7.815 18.299 1.00 0.00 H new ATOM 0 HH11 ARG A 11 55.966 10.306 20.500 1.00 0.00 H new ATOM 0 HH12 ARG A 11 57.297 9.301 21.081 1.00 0.00 H new ATOM 0 HH21 ARG A 11 56.450 6.516 19.049 1.00 0.00 H new ATOM 0 HH22 ARG A 11 57.572 7.150 20.257 1.00 0.00 H new ATOM 167 N GLN A 12 56.017 13.315 15.733 1.00 0.00 N ATOM 168 CA GLN A 12 56.398 13.710 14.388 1.00 0.00 C ATOM 169 C GLN A 12 55.623 12.892 13.354 1.00 0.00 C ATOM 170 O GLN A 12 55.071 11.841 13.676 1.00 0.00 O ATOM 171 CB GLN A 12 57.908 13.565 14.182 1.00 0.00 C ATOM 172 CG GLN A 12 58.330 12.096 14.231 1.00 0.00 C ATOM 173 CD GLN A 12 58.931 11.743 15.593 1.00 0.00 C ATOM 174 OE1 GLN A 12 58.838 12.490 16.554 1.00 0.00 O ATOM 175 NE2 GLN A 12 59.552 10.568 15.623 1.00 0.00 N ATOM 0 H GLN A 12 56.620 12.610 16.158 1.00 0.00 H new ATOM 0 HA GLN A 12 56.144 14.762 14.254 1.00 0.00 H new ATOM 0 HB2 GLN A 12 58.191 13.996 13.222 1.00 0.00 H new ATOM 0 HB3 GLN A 12 58.439 14.125 14.952 1.00 0.00 H new ATOM 0 HG2 GLN A 12 57.467 11.459 14.034 1.00 0.00 H new ATOM 0 HG3 GLN A 12 59.059 11.897 13.445 1.00 0.00 H new ATOM 0 HE21 GLN A 12 59.593 9.991 14.783 1.00 0.00 H new ATOM 0 HE22 GLN A 12 59.987 10.243 16.486 1.00 0.00 H new ATOM 184 N GLY A 13 55.606 13.405 12.132 1.00 0.00 N ATOM 185 CA GLY A 13 54.907 12.736 11.049 1.00 0.00 C ATOM 186 C GLY A 13 55.829 12.533 9.845 1.00 0.00 C ATOM 187 O GLY A 13 56.895 11.931 9.968 1.00 0.00 O ATOM 0 H GLY A 13 56.066 14.277 11.869 1.00 0.00 H new ATOM 0 HA2 GLY A 13 54.534 11.771 11.393 1.00 0.00 H new ATOM 0 HA3 GLY A 13 54.040 13.325 10.752 1.00 0.00 H new ATOM 191 N GLY A 14 55.384 13.045 8.707 1.00 0.00 N ATOM 192 CA GLY A 14 56.156 12.928 7.481 1.00 0.00 C ATOM 193 C GLY A 14 55.633 11.781 6.612 1.00 0.00 C ATOM 194 O GLY A 14 56.359 10.828 6.334 1.00 0.00 O ATOM 0 H GLY A 14 54.499 13.542 8.608 1.00 0.00 H new ATOM 0 HA2 GLY A 14 56.105 13.864 6.924 1.00 0.00 H new ATOM 0 HA3 GLY A 14 57.205 12.757 7.722 1.00 0.00 H new ATOM 198 N GLU A 15 54.379 11.913 6.208 1.00 0.00 N ATOM 199 CA GLU A 15 53.751 10.901 5.376 1.00 0.00 C ATOM 200 C GLU A 15 52.692 11.538 4.473 1.00 0.00 C ATOM 201 O GLU A 15 52.326 12.696 4.662 1.00 0.00 O ATOM 202 CB GLU A 15 53.145 9.788 6.231 1.00 0.00 C ATOM 203 CG GLU A 15 54.185 8.712 6.549 1.00 0.00 C ATOM 204 CD GLU A 15 54.385 8.573 8.060 1.00 0.00 C ATOM 205 OE1 GLU A 15 54.243 9.606 8.749 1.00 0.00 O ATOM 206 OE2 GLU A 15 54.675 7.436 8.491 1.00 0.00 O ATOM 0 H GLU A 15 53.780 12.705 6.441 1.00 0.00 H new ATOM 0 HA GLU A 15 54.517 10.452 4.743 1.00 0.00 H new ATOM 0 HB2 GLU A 15 52.756 10.208 7.159 1.00 0.00 H new ATOM 0 HB3 GLU A 15 52.302 9.340 5.706 1.00 0.00 H new ATOM 0 HG2 GLU A 15 53.865 7.757 6.131 1.00 0.00 H new ATOM 0 HG3 GLU A 15 55.133 8.966 6.075 1.00 0.00 H new ATOM 332 N ASP A 22 48.613 20.223 11.216 1.00 0.00 N ATOM 333 CA ASP A 22 48.146 21.015 12.341 1.00 0.00 C ATOM 334 C ASP A 22 47.382 22.233 11.819 1.00 0.00 C ATOM 335 O ASP A 22 47.589 22.661 10.686 1.00 0.00 O ATOM 336 CB ASP A 22 49.318 21.517 13.186 1.00 0.00 C ATOM 337 CG ASP A 22 49.184 21.270 14.690 1.00 0.00 C ATOM 338 OD1 ASP A 22 48.663 20.190 15.044 1.00 0.00 O ATOM 339 OD2 ASP A 22 49.607 22.166 15.452 1.00 0.00 O ATOM 0 HA ASP A 22 47.504 20.383 12.955 1.00 0.00 H new ATOM 0 HB2 ASP A 22 50.231 21.037 12.834 1.00 0.00 H new ATOM 0 HB3 ASP A 22 49.435 22.588 13.018 1.00 0.00 H new ATOM 344 N ARG A 23 46.514 22.757 12.672 1.00 0.00 N ATOM 345 CA ARG A 23 45.718 23.918 12.312 1.00 0.00 C ATOM 346 C ARG A 23 46.619 25.139 12.114 1.00 0.00 C ATOM 347 O ARG A 23 46.161 26.185 11.657 1.00 0.00 O ATOM 348 CB ARG A 23 44.678 24.230 13.390 1.00 0.00 C ATOM 349 CG ARG A 23 43.473 23.295 13.276 1.00 0.00 C ATOM 350 CD ARG A 23 42.750 23.493 11.943 1.00 0.00 C ATOM 351 NE ARG A 23 41.391 24.032 12.178 1.00 0.00 N ATOM 352 CZ ARG A 23 40.516 24.315 11.205 1.00 0.00 C ATOM 353 NH1 ARG A 23 40.850 24.112 9.923 1.00 0.00 N ATOM 354 NH2 ARG A 23 39.306 24.801 11.512 1.00 0.00 N ATOM 0 H ARG A 23 46.345 22.399 13.612 1.00 0.00 H new ATOM 0 HA ARG A 23 45.201 23.688 11.380 1.00 0.00 H new ATOM 0 HB2 ARG A 23 45.130 24.128 14.377 1.00 0.00 H new ATOM 0 HB3 ARG A 23 44.350 25.265 13.295 1.00 0.00 H new ATOM 0 HG2 ARG A 23 43.802 22.260 13.365 1.00 0.00 H new ATOM 0 HG3 ARG A 23 42.784 23.482 14.099 1.00 0.00 H new ATOM 0 HD2 ARG A 23 43.317 24.177 11.311 1.00 0.00 H new ATOM 0 HD3 ARG A 23 42.687 22.544 11.410 1.00 0.00 H new ATOM 0 HE ARG A 23 41.103 24.198 13.142 1.00 0.00 H new ATOM 0 HH11 ARG A 23 41.771 23.742 9.688 1.00 0.00 H new ATOM 0 HH12 ARG A 23 40.183 24.328 9.182 1.00 0.00 H new ATOM 0 HH21 ARG A 23 39.051 24.956 12.487 1.00 0.00 H new ATOM 0 HH22 ARG A 23 38.640 25.016 10.770 1.00 0.00 H new ATOM 368 N ASP A 24 47.884 24.964 12.468 1.00 0.00 N ATOM 369 CA ASP A 24 48.853 26.039 12.335 1.00 0.00 C ATOM 370 C ASP A 24 50.085 25.519 11.592 1.00 0.00 C ATOM 371 O ASP A 24 51.188 26.029 11.780 1.00 0.00 O ATOM 372 CB ASP A 24 49.306 26.544 13.706 1.00 0.00 C ATOM 373 CG ASP A 24 49.842 27.977 13.722 1.00 0.00 C ATOM 374 OD1 ASP A 24 49.196 28.833 13.077 1.00 0.00 O ATOM 375 OD2 ASP A 24 50.885 28.186 14.379 1.00 0.00 O ATOM 0 H ASP A 24 48.260 24.095 12.846 1.00 0.00 H new ATOM 0 HA ASP A 24 48.380 26.855 11.788 1.00 0.00 H new ATOM 0 HB2 ASP A 24 48.465 26.479 14.397 1.00 0.00 H new ATOM 0 HB3 ASP A 24 50.081 25.878 14.084 1.00 0.00 H new ATOM 380 N GLN A 25 49.856 24.511 10.763 1.00 0.00 N ATOM 381 CA GLN A 25 50.934 23.916 9.992 1.00 0.00 C ATOM 382 C GLN A 25 50.651 24.053 8.494 1.00 0.00 C ATOM 383 O GLN A 25 49.558 23.730 8.032 1.00 0.00 O ATOM 384 CB GLN A 25 51.142 22.451 10.378 1.00 0.00 C ATOM 385 CG GLN A 25 52.627 22.142 10.574 1.00 0.00 C ATOM 386 CD GLN A 25 52.819 20.936 11.497 1.00 0.00 C ATOM 387 OE1 GLN A 25 51.945 20.102 11.661 1.00 0.00 O ATOM 388 NE2 GLN A 25 54.010 20.891 12.088 1.00 0.00 N ATOM 0 H GLN A 25 48.939 24.091 10.609 1.00 0.00 H new ATOM 0 HA GLN A 25 51.856 24.451 10.220 1.00 0.00 H new ATOM 0 HB2 GLN A 25 50.597 22.232 11.296 1.00 0.00 H new ATOM 0 HB3 GLN A 25 50.732 21.805 9.602 1.00 0.00 H new ATOM 0 HG2 GLN A 25 53.091 21.943 9.608 1.00 0.00 H new ATOM 0 HG3 GLN A 25 53.130 23.012 10.996 1.00 0.00 H new ATOM 0 HE21 GLN A 25 54.697 21.623 11.907 1.00 0.00 H new ATOM 0 HE22 GLN A 25 54.236 20.125 12.722 1.00 0.00 H new ATOM 397 N CYS A 26 51.656 24.533 7.776 1.00 0.00 N ATOM 398 CA CYS A 26 51.530 24.716 6.340 1.00 0.00 C ATOM 399 C CYS A 26 51.314 23.345 5.698 1.00 0.00 C ATOM 400 O CYS A 26 51.960 22.369 6.077 1.00 0.00 O ATOM 401 CB CYS A 26 52.745 25.436 5.753 1.00 0.00 C ATOM 402 SG CYS A 26 52.493 25.735 3.965 1.00 0.00 S ATOM 0 H CYS A 26 52.561 24.801 8.162 1.00 0.00 H new ATOM 0 HA CYS A 26 50.673 25.355 6.126 1.00 0.00 H new ATOM 0 HB2 CYS A 26 52.902 26.383 6.270 1.00 0.00 H new ATOM 0 HB3 CYS A 26 53.642 24.837 5.907 1.00 0.00 H new ATOM 0 HG CYS A 26 53.294 26.678 3.566 1.00 0.00 H new ATOM 407 N ALA A 27 50.404 23.314 4.736 1.00 0.00 N ATOM 408 CA ALA A 27 50.095 22.077 4.036 1.00 0.00 C ATOM 409 C ALA A 27 50.846 22.048 2.704 1.00 0.00 C ATOM 410 O ALA A 27 50.422 21.382 1.762 1.00 0.00 O ATOM 411 CB ALA A 27 48.581 21.959 3.855 1.00 0.00 C ATOM 0 H ALA A 27 49.870 24.125 4.424 1.00 0.00 H new ATOM 0 HA ALA A 27 50.422 21.215 4.617 1.00 0.00 H new ATOM 0 HB1 ALA A 27 48.348 21.032 3.330 1.00 0.00 H new ATOM 0 HB2 ALA A 27 48.097 21.954 4.832 1.00 0.00 H new ATOM 0 HB3 ALA A 27 48.217 22.806 3.274 1.00 0.00 H new ATOM 417 N TYR A 28 51.951 22.779 2.668 1.00 0.00 N ATOM 418 CA TYR A 28 52.766 22.846 1.467 1.00 0.00 C ATOM 419 C TYR A 28 54.218 22.470 1.768 1.00 0.00 C ATOM 420 O TYR A 28 54.715 21.457 1.278 1.00 0.00 O ATOM 421 CB TYR A 28 52.714 24.303 1.002 1.00 0.00 C ATOM 422 CG TYR A 28 53.302 24.532 -0.391 1.00 0.00 C ATOM 423 CD1 TYR A 28 54.618 24.205 -0.648 1.00 0.00 C ATOM 424 CD2 TYR A 28 52.516 25.066 -1.393 1.00 0.00 C ATOM 425 CE1 TYR A 28 55.171 24.421 -1.960 1.00 0.00 C ATOM 426 CE2 TYR A 28 53.069 25.282 -2.704 1.00 0.00 C ATOM 427 CZ TYR A 28 54.369 24.948 -2.924 1.00 0.00 C ATOM 428 OH TYR A 28 54.892 25.153 -4.162 1.00 0.00 O ATOM 0 H TYR A 28 52.301 23.330 3.452 1.00 0.00 H new ATOM 0 HA TYR A 28 52.394 22.153 0.712 1.00 0.00 H new ATOM 0 HB2 TYR A 28 51.677 24.639 1.007 1.00 0.00 H new ATOM 0 HB3 TYR A 28 53.253 24.922 1.719 1.00 0.00 H new ATOM 0 HD1 TYR A 28 55.233 23.787 0.135 1.00 0.00 H new ATOM 0 HD2 TYR A 28 51.486 25.322 -1.193 1.00 0.00 H new ATOM 0 HE1 TYR A 28 56.199 24.170 -2.174 1.00 0.00 H new ATOM 0 HE2 TYR A 28 52.465 25.700 -3.496 1.00 0.00 H new ATOM 0 HH TYR A 28 54.205 25.533 -4.749 1.00 0.00 H new ATOM 438 N CYS A 29 54.857 23.306 2.573 1.00 0.00 N ATOM 439 CA CYS A 29 56.243 23.075 2.945 1.00 0.00 C ATOM 440 C CYS A 29 56.263 22.333 4.282 1.00 0.00 C ATOM 441 O CYS A 29 57.289 21.778 4.673 1.00 0.00 O ATOM 442 CB CYS A 29 57.038 24.381 3.005 1.00 0.00 C ATOM 443 SG CYS A 29 56.316 25.496 4.261 1.00 0.00 S ATOM 0 H CYS A 29 54.441 24.144 2.978 1.00 0.00 H new ATOM 0 HA CYS A 29 56.730 22.465 2.184 1.00 0.00 H new ATOM 0 HB2 CYS A 29 58.080 24.171 3.249 1.00 0.00 H new ATOM 0 HB3 CYS A 29 57.030 24.866 2.029 1.00 0.00 H new ATOM 0 HG CYS A 29 55.033 25.589 4.073 1.00 0.00 H new ATOM 448 N LYS A 30 55.117 22.346 4.948 1.00 0.00 N ATOM 449 CA LYS A 30 54.991 21.681 6.234 1.00 0.00 C ATOM 450 C LYS A 30 55.612 22.560 7.321 1.00 0.00 C ATOM 451 O LYS A 30 56.005 22.063 8.376 1.00 0.00 O ATOM 452 CB LYS A 30 55.582 20.272 6.168 1.00 0.00 C ATOM 453 CG LYS A 30 54.501 19.212 6.393 1.00 0.00 C ATOM 454 CD LYS A 30 53.958 18.691 5.061 1.00 0.00 C ATOM 455 CE LYS A 30 52.444 18.483 5.128 1.00 0.00 C ATOM 456 NZ LYS A 30 52.128 17.066 5.414 1.00 0.00 N ATOM 0 H LYS A 30 54.268 22.807 4.621 1.00 0.00 H new ATOM 0 HA LYS A 30 53.941 21.548 6.494 1.00 0.00 H new ATOM 0 HB2 LYS A 30 56.052 20.116 5.197 1.00 0.00 H new ATOM 0 HB3 LYS A 30 56.363 20.166 6.921 1.00 0.00 H new ATOM 0 HG2 LYS A 30 54.913 18.384 6.971 1.00 0.00 H new ATOM 0 HG3 LYS A 30 53.687 19.637 6.980 1.00 0.00 H new ATOM 0 HD2 LYS A 30 54.196 19.398 4.266 1.00 0.00 H new ATOM 0 HD3 LYS A 30 54.447 17.750 4.808 1.00 0.00 H new ATOM 0 HE2 LYS A 30 52.017 19.120 5.902 1.00 0.00 H new ATOM 0 HE3 LYS A 30 51.988 18.780 4.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 51.096 16.942 5.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 52.519 16.464 4.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 52.547 16.794 6.326 1.00 0.00 H new ATOM 470 N GLU A 31 55.684 23.849 7.025 1.00 0.00 N ATOM 471 CA GLU A 31 56.252 24.802 7.964 1.00 0.00 C ATOM 472 C GLU A 31 55.167 25.337 8.900 1.00 0.00 C ATOM 473 O GLU A 31 54.167 25.890 8.444 1.00 0.00 O ATOM 474 CB GLU A 31 56.954 25.944 7.229 1.00 0.00 C ATOM 475 CG GLU A 31 58.222 25.449 6.529 1.00 0.00 C ATOM 476 CD GLU A 31 58.787 26.521 5.594 1.00 0.00 C ATOM 477 OE1 GLU A 31 58.972 27.657 6.081 1.00 0.00 O ATOM 478 OE2 GLU A 31 59.021 26.180 4.415 1.00 0.00 O ATOM 0 H GLU A 31 55.359 24.256 6.148 1.00 0.00 H new ATOM 0 HA GLU A 31 57.001 24.287 8.566 1.00 0.00 H new ATOM 0 HB2 GLU A 31 56.276 26.380 6.495 1.00 0.00 H new ATOM 0 HB3 GLU A 31 57.209 26.734 7.936 1.00 0.00 H new ATOM 0 HG2 GLU A 31 58.971 25.180 7.274 1.00 0.00 H new ATOM 0 HG3 GLU A 31 57.999 24.546 5.960 1.00 0.00 H new ATOM 485 N LYS A 32 55.399 25.153 10.191 1.00 0.00 N ATOM 486 CA LYS A 32 54.452 25.610 11.194 1.00 0.00 C ATOM 487 C LYS A 32 54.618 27.119 11.395 1.00 0.00 C ATOM 488 O LYS A 32 55.724 27.598 11.641 1.00 0.00 O ATOM 489 CB LYS A 32 54.603 24.799 12.482 1.00 0.00 C ATOM 490 CG LYS A 32 55.890 25.172 13.220 1.00 0.00 C ATOM 491 CD LYS A 32 56.392 24.006 14.073 1.00 0.00 C ATOM 492 CE LYS A 32 57.684 24.378 14.806 1.00 0.00 C ATOM 493 NZ LYS A 32 58.710 23.329 14.612 1.00 0.00 N ATOM 0 H LYS A 32 56.229 24.694 10.566 1.00 0.00 H new ATOM 0 HA LYS A 32 53.429 25.442 10.857 1.00 0.00 H new ATOM 0 HB2 LYS A 32 53.744 24.976 13.130 1.00 0.00 H new ATOM 0 HB3 LYS A 32 54.611 23.735 12.247 1.00 0.00 H new ATOM 0 HG2 LYS A 32 56.657 25.456 12.499 1.00 0.00 H new ATOM 0 HG3 LYS A 32 55.711 26.040 13.854 1.00 0.00 H new ATOM 0 HD2 LYS A 32 55.627 23.725 14.797 1.00 0.00 H new ATOM 0 HD3 LYS A 32 56.567 23.136 13.440 1.00 0.00 H new ATOM 0 HE2 LYS A 32 58.057 25.333 14.436 1.00 0.00 H new ATOM 0 HE3 LYS A 32 57.482 24.505 15.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 59.580 23.597 15.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 58.357 22.425 14.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 58.915 23.227 13.597 1.00 0.00 H new ATOM 507 N GLY A 33 53.503 27.824 11.284 1.00 0.00 N ATOM 508 CA GLY A 33 53.510 29.268 11.451 1.00 0.00 C ATOM 509 C GLY A 33 52.593 29.942 10.428 1.00 0.00 C ATOM 510 O GLY A 33 51.710 30.714 10.795 1.00 0.00 O ATOM 0 H GLY A 33 52.588 27.423 11.080 1.00 0.00 H new ATOM 0 HA2 GLY A 33 53.185 29.523 12.460 1.00 0.00 H new ATOM 0 HA3 GLY A 33 54.526 29.646 11.339 1.00 0.00 H new ATOM 514 N HIS A 34 52.837 29.627 9.165 1.00 0.00 N ATOM 515 CA HIS A 34 52.044 30.192 8.086 1.00 0.00 C ATOM 516 C HIS A 34 51.138 29.112 7.494 1.00 0.00 C ATOM 517 O HIS A 34 51.373 27.921 7.693 1.00 0.00 O ATOM 518 CB HIS A 34 52.943 30.852 7.039 1.00 0.00 C ATOM 519 CG HIS A 34 53.777 29.876 6.244 1.00 0.00 C ATOM 520 ND1 HIS A 34 55.080 29.556 6.581 1.00 0.00 N ATOM 521 CD2 HIS A 34 53.481 29.155 5.124 1.00 0.00 C ATOM 522 CE1 HIS A 34 55.538 28.680 5.698 1.00 0.00 C ATOM 523 NE2 HIS A 34 54.544 28.434 4.795 1.00 0.00 N ATOM 0 H HIS A 34 53.573 28.988 8.864 1.00 0.00 H new ATOM 0 HA HIS A 34 51.401 30.981 8.477 1.00 0.00 H new ATOM 0 HB2 HIS A 34 52.322 31.427 6.352 1.00 0.00 H new ATOM 0 HB3 HIS A 34 53.606 31.559 7.538 1.00 0.00 H new ATOM 0 HD1 HIS A 34 55.600 29.931 7.374 1.00 0.00 H new ATOM 0 HD2 HIS A 34 52.540 29.169 4.595 1.00 0.00 H new ATOM 0 HE1 HIS A 34 56.524 28.239 5.694 1.00 0.00 H new ATOM 531 N TRP A 35 50.120 29.565 6.776 1.00 0.00 N ATOM 532 CA TRP A 35 49.178 28.652 6.152 1.00 0.00 C ATOM 533 C TRP A 35 49.634 28.413 4.711 1.00 0.00 C ATOM 534 O TRP A 35 50.447 29.168 4.181 1.00 0.00 O ATOM 535 CB TRP A 35 47.749 29.191 6.246 1.00 0.00 C ATOM 536 CG TRP A 35 46.957 28.652 7.438 1.00 0.00 C ATOM 537 CD1 TRP A 35 47.317 28.639 8.730 1.00 0.00 C ATOM 538 CD2 TRP A 35 45.649 28.044 7.399 1.00 0.00 C ATOM 539 NE1 TRP A 35 46.340 28.070 9.521 1.00 0.00 N ATOM 540 CE2 TRP A 35 45.294 27.696 8.686 1.00 0.00 C ATOM 541 CE3 TRP A 35 44.794 27.796 6.311 1.00 0.00 C ATOM 542 CZ2 TRP A 35 44.077 27.080 9.006 1.00 0.00 C ATOM 543 CZ3 TRP A 35 43.583 27.181 6.646 1.00 0.00 C ATOM 544 CH2 TRP A 35 43.210 26.824 7.938 1.00 0.00 C ATOM 0 H TRP A 35 49.927 30.553 6.613 1.00 0.00 H new ATOM 0 HA TRP A 35 49.163 27.696 6.675 1.00 0.00 H new ATOM 0 HB2 TRP A 35 47.785 30.279 6.309 1.00 0.00 H new ATOM 0 HB3 TRP A 35 47.217 28.943 5.328 1.00 0.00 H new ATOM 0 HD1 TRP A 35 48.254 29.025 9.104 1.00 0.00 H new ATOM 0 HE1 TRP A 35 46.378 27.947 10.533 1.00 0.00 H new ATOM 0 HE3 TRP A 35 45.052 28.060 5.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 43.822 26.817 10.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 42.889 26.969 5.846 1.00 0.00 H new ATOM 0 HH2 TRP A 35 42.255 26.351 8.116 1.00 0.00 H new ATOM 555 N ALA A 36 49.089 27.361 4.119 1.00 0.00 N ATOM 556 CA ALA A 36 49.430 27.012 2.750 1.00 0.00 C ATOM 557 C ALA A 36 49.088 28.186 1.830 1.00 0.00 C ATOM 558 O ALA A 36 49.823 28.474 0.887 1.00 0.00 O ATOM 559 CB ALA A 36 48.699 25.728 2.353 1.00 0.00 C ATOM 0 H ALA A 36 48.413 26.738 4.562 1.00 0.00 H new ATOM 0 HA ALA A 36 50.499 26.820 2.657 1.00 0.00 H new ATOM 0 HB1 ALA A 36 48.955 25.466 1.326 1.00 0.00 H new ATOM 0 HB2 ALA A 36 48.998 24.918 3.019 1.00 0.00 H new ATOM 0 HB3 ALA A 36 47.623 25.883 2.431 1.00 0.00 H new ATOM 565 N LYS A 37 47.972 28.831 2.137 1.00 0.00 N ATOM 566 CA LYS A 37 47.524 29.966 1.349 1.00 0.00 C ATOM 567 C LYS A 37 48.487 31.138 1.557 1.00 0.00 C ATOM 568 O LYS A 37 48.377 32.162 0.885 1.00 0.00 O ATOM 569 CB LYS A 37 46.067 30.304 1.675 1.00 0.00 C ATOM 570 CG LYS A 37 45.184 29.057 1.589 1.00 0.00 C ATOM 571 CD LYS A 37 44.884 28.696 0.133 1.00 0.00 C ATOM 572 CE LYS A 37 44.156 27.354 0.040 1.00 0.00 C ATOM 573 NZ LYS A 37 45.126 26.248 -0.122 1.00 0.00 N ATOM 0 H LYS A 37 47.365 28.589 2.920 1.00 0.00 H new ATOM 0 HA LYS A 37 47.541 29.722 0.287 1.00 0.00 H new ATOM 0 HB2 LYS A 37 46.004 30.731 2.676 1.00 0.00 H new ATOM 0 HB3 LYS A 37 45.702 31.062 0.982 1.00 0.00 H new ATOM 0 HG2 LYS A 37 45.682 28.220 2.080 1.00 0.00 H new ATOM 0 HG3 LYS A 37 44.250 29.231 2.124 1.00 0.00 H new ATOM 0 HD2 LYS A 37 44.274 29.477 -0.321 1.00 0.00 H new ATOM 0 HD3 LYS A 37 45.814 28.649 -0.433 1.00 0.00 H new ATOM 0 HE2 LYS A 37 43.560 27.194 0.938 1.00 0.00 H new ATOM 0 HE3 LYS A 37 43.465 27.366 -0.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 44.615 25.344 -0.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 45.677 26.394 -0.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 45.769 26.227 0.695 1.00 0.00 H new ATOM 587 N ASP A 38 49.408 30.946 2.489 1.00 0.00 N ATOM 588 CA ASP A 38 50.389 31.974 2.794 1.00 0.00 C ATOM 589 C ASP A 38 51.792 31.365 2.744 1.00 0.00 C ATOM 590 O ASP A 38 52.718 31.877 3.370 1.00 0.00 O ATOM 591 CB ASP A 38 50.172 32.545 4.196 1.00 0.00 C ATOM 592 CG ASP A 38 50.464 34.040 4.339 1.00 0.00 C ATOM 593 OD1 ASP A 38 50.341 34.742 3.311 1.00 0.00 O ATOM 594 OD2 ASP A 38 50.802 34.447 5.471 1.00 0.00 O ATOM 0 H ASP A 38 49.496 30.094 3.043 1.00 0.00 H new ATOM 0 HA ASP A 38 50.280 32.772 2.059 1.00 0.00 H new ATOM 0 HB2 ASP A 38 49.138 32.363 4.490 1.00 0.00 H new ATOM 0 HB3 ASP A 38 50.804 31.998 4.896 1.00 0.00 H new ATOM 599 N CYS A 39 51.904 30.279 1.992 1.00 0.00 N ATOM 600 CA CYS A 39 53.178 29.595 1.851 1.00 0.00 C ATOM 601 C CYS A 39 54.079 30.438 0.948 1.00 0.00 C ATOM 602 O CYS A 39 53.663 30.862 -0.130 1.00 0.00 O ATOM 603 CB CYS A 39 52.999 28.173 1.313 1.00 0.00 C ATOM 604 SG CYS A 39 54.596 27.280 1.364 1.00 0.00 S ATOM 0 H CYS A 39 51.133 29.856 1.474 1.00 0.00 H new ATOM 0 HA CYS A 39 53.646 29.487 2.829 1.00 0.00 H new ATOM 0 HB2 CYS A 39 52.256 27.641 1.907 1.00 0.00 H new ATOM 0 HB3 CYS A 39 52.624 28.207 0.290 1.00 0.00 H new ATOM 0 HG CYS A 39 54.518 26.209 0.631 1.00 0.00 H new ATOM 609 N PRO A 40 55.330 30.663 1.432 1.00 0.00 N ATOM 610 CA PRO A 40 56.295 31.448 0.680 1.00 0.00 C ATOM 611 C PRO A 40 56.856 30.647 -0.496 1.00 0.00 C ATOM 612 O PRO A 40 57.709 31.136 -1.234 1.00 0.00 O ATOM 613 CB PRO A 40 57.357 31.840 1.693 1.00 0.00 C ATOM 614 CG PRO A 40 57.197 30.879 2.860 1.00 0.00 C ATOM 615 CD PRO A 40 55.858 30.177 2.703 1.00 0.00 C ATOM 0 HA PRO A 40 55.853 32.334 0.223 1.00 0.00 H new ATOM 0 HB2 PRO A 40 58.355 31.766 1.261 1.00 0.00 H new ATOM 0 HB3 PRO A 40 57.225 32.872 2.017 1.00 0.00 H new ATOM 0 HG2 PRO A 40 58.010 30.153 2.871 1.00 0.00 H new ATOM 0 HG3 PRO A 40 57.237 31.418 3.807 1.00 0.00 H new ATOM 0 HD2 PRO A 40 55.978 29.094 2.693 1.00 0.00 H new ATOM 0 HD3 PRO A 40 55.187 30.416 3.528 1.00 0.00 H new ATOM 623 N LYS A 41 56.355 29.428 -0.634 1.00 0.00 N ATOM 624 CA LYS A 41 56.796 28.553 -1.707 1.00 0.00 C ATOM 625 C LYS A 41 55.899 28.761 -2.929 1.00 0.00 C ATOM 626 O LYS A 41 56.307 28.489 -4.057 1.00 0.00 O ATOM 627 CB LYS A 41 56.855 27.102 -1.227 1.00 0.00 C ATOM 628 CG LYS A 41 58.124 26.411 -1.727 1.00 0.00 C ATOM 629 CD LYS A 41 58.642 25.403 -0.698 1.00 0.00 C ATOM 630 CE LYS A 41 58.984 26.096 0.623 1.00 0.00 C ATOM 631 NZ LYS A 41 59.889 25.251 1.433 1.00 0.00 N ATOM 0 H LYS A 41 55.647 29.025 -0.020 1.00 0.00 H new ATOM 0 HA LYS A 41 57.812 28.804 -2.010 1.00 0.00 H new ATOM 0 HB2 LYS A 41 56.826 27.074 -0.138 1.00 0.00 H new ATOM 0 HB3 LYS A 41 55.978 26.561 -1.583 1.00 0.00 H new ATOM 0 HG2 LYS A 41 57.918 25.902 -2.668 1.00 0.00 H new ATOM 0 HG3 LYS A 41 58.893 27.157 -1.930 1.00 0.00 H new ATOM 0 HD2 LYS A 41 57.889 24.634 -0.525 1.00 0.00 H new ATOM 0 HD3 LYS A 41 59.527 24.900 -1.089 1.00 0.00 H new ATOM 0 HE2 LYS A 41 59.456 27.058 0.424 1.00 0.00 H new ATOM 0 HE3 LYS A 41 58.070 26.299 1.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 59.734 25.445 2.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 59.694 24.248 1.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 60.877 25.465 1.187 1.00 0.00 H new ATOM 667 N PRO A 43 54.627 30.083 -5.918 1.00 0.00 N ATOM 668 CA PRO A 43 55.174 30.973 -6.928 1.00 0.00 C ATOM 669 C PRO A 43 54.084 31.872 -7.513 1.00 0.00 C ATOM 670 O PRO A 43 54.144 33.094 -7.380 1.00 0.00 O ATOM 671 CB PRO A 43 55.806 30.055 -7.961 1.00 0.00 C ATOM 672 CG PRO A 43 55.188 28.684 -7.734 1.00 0.00 C ATOM 673 CD PRO A 43 54.486 28.707 -6.386 1.00 0.00 C ATOM 0 HA PRO A 43 55.914 31.664 -6.524 1.00 0.00 H new ATOM 0 HB2 PRO A 43 55.608 30.410 -8.972 1.00 0.00 H new ATOM 0 HB3 PRO A 43 56.889 30.020 -7.842 1.00 0.00 H new ATOM 0 HG2 PRO A 43 54.481 28.448 -8.529 1.00 0.00 H new ATOM 0 HG3 PRO A 43 55.956 27.911 -7.751 1.00 0.00 H new ATOM 0 HD2 PRO A 43 53.437 28.427 -6.481 1.00 0.00 H new ATOM 0 HD3 PRO A 43 54.942 28.003 -5.690 1.00 0.00 H new ATOM 681 N ARG A 44 53.113 31.234 -8.149 1.00 0.00 N ATOM 682 CA ARG A 44 52.011 31.961 -8.757 1.00 0.00 C ATOM 683 C ARG A 44 51.124 31.008 -9.560 1.00 0.00 C ATOM 684 O ARG A 44 50.856 31.247 -10.737 1.00 0.00 O ATOM 685 CB ARG A 44 52.525 33.068 -9.680 1.00 0.00 C ATOM 686 CG ARG A 44 53.540 32.519 -10.683 1.00 0.00 C ATOM 687 CD ARG A 44 53.941 33.590 -11.699 1.00 0.00 C ATOM 688 NE ARG A 44 55.163 34.290 -11.242 1.00 0.00 N ATOM 689 CZ ARG A 44 56.410 33.859 -11.480 1.00 0.00 C ATOM 690 NH1 ARG A 44 56.607 32.729 -12.172 1.00 0.00 N ATOM 691 NH2 ARG A 44 57.458 34.559 -11.026 1.00 0.00 N ATOM 0 H ARG A 44 53.066 30.221 -8.257 1.00 0.00 H new ATOM 0 HA ARG A 44 51.429 32.413 -7.954 1.00 0.00 H new ATOM 0 HB2 ARG A 44 51.688 33.519 -10.214 1.00 0.00 H new ATOM 0 HB3 ARG A 44 52.986 33.857 -9.086 1.00 0.00 H new ATOM 0 HG2 ARG A 44 54.425 32.165 -10.154 1.00 0.00 H new ATOM 0 HG3 ARG A 44 53.115 31.660 -11.203 1.00 0.00 H new ATOM 0 HD2 ARG A 44 54.117 33.132 -12.672 1.00 0.00 H new ATOM 0 HD3 ARG A 44 53.128 34.305 -11.826 1.00 0.00 H new ATOM 0 HE ARG A 44 55.049 35.155 -10.713 1.00 0.00 H new ATOM 0 HH11 ARG A 44 55.808 32.197 -12.518 1.00 0.00 H new ATOM 0 HH12 ARG A 44 57.556 32.401 -12.353 1.00 0.00 H new ATOM 0 HH21 ARG A 44 57.307 35.419 -10.499 1.00 0.00 H new ATOM 0 HH22 ARG A 44 58.407 34.232 -11.207 1.00 0.00 H new ATOM 705 N GLY A 45 50.693 29.948 -8.892 1.00 0.00 N ATOM 706 CA GLY A 45 49.842 28.957 -9.528 1.00 0.00 C ATOM 707 C GLY A 45 48.581 29.607 -10.104 1.00 0.00 C ATOM 708 O GLY A 45 48.367 30.807 -9.940 1.00 0.00 O ATOM 0 H GLY A 45 50.917 29.754 -7.916 1.00 0.00 H new ATOM 0 HA2 GLY A 45 50.393 28.456 -10.324 1.00 0.00 H new ATOM 0 HA3 GLY A 45 49.563 28.193 -8.803 1.00 0.00 H new ATOM 712 N PRO A 46 47.759 28.763 -10.783 1.00 0.00 N ATOM 713 CA PRO A 46 48.088 27.355 -10.930 1.00 0.00 C ATOM 714 C PRO A 46 49.201 27.157 -11.961 1.00 0.00 C ATOM 715 O PRO A 46 50.251 26.600 -11.646 1.00 0.00 O ATOM 716 CB PRO A 46 46.783 26.685 -11.329 1.00 0.00 C ATOM 717 CG PRO A 46 45.883 27.799 -11.842 1.00 0.00 C ATOM 718 CD PRO A 46 46.500 29.125 -11.427 1.00 0.00 C ATOM 0 HA PRO A 46 48.481 26.917 -10.012 1.00 0.00 H new ATOM 0 HB2 PRO A 46 46.950 25.932 -12.099 1.00 0.00 H new ATOM 0 HB3 PRO A 46 46.329 26.176 -10.479 1.00 0.00 H new ATOM 0 HG2 PRO A 46 45.789 27.745 -12.927 1.00 0.00 H new ATOM 0 HG3 PRO A 46 44.879 27.699 -11.429 1.00 0.00 H new ATOM 0 HD2 PRO A 46 46.668 29.771 -12.289 1.00 0.00 H new ATOM 0 HD3 PRO A 46 45.848 29.669 -10.744 1.00 0.00 H new ATOM 726 N ARG A 47 48.932 27.622 -13.172 1.00 0.00 N ATOM 727 CA ARG A 47 49.897 27.503 -14.251 1.00 0.00 C ATOM 728 C ARG A 47 50.144 26.030 -14.582 1.00 0.00 C ATOM 729 O ARG A 47 50.575 25.261 -13.724 1.00 0.00 O ATOM 730 CB ARG A 47 51.225 28.165 -13.878 1.00 0.00 C ATOM 731 CG ARG A 47 52.025 28.534 -15.129 1.00 0.00 C ATOM 732 CD ARG A 47 51.387 29.718 -15.857 1.00 0.00 C ATOM 733 NE ARG A 47 52.245 30.140 -16.987 1.00 0.00 N ATOM 734 CZ ARG A 47 52.379 29.450 -18.128 1.00 0.00 C ATOM 735 NH1 ARG A 47 51.711 28.302 -18.298 1.00 0.00 N ATOM 736 NH2 ARG A 47 53.180 29.909 -19.099 1.00 0.00 N ATOM 0 H ARG A 47 48.059 28.082 -13.430 1.00 0.00 H new ATOM 0 HA ARG A 47 49.484 28.010 -15.123 1.00 0.00 H new ATOM 0 HB2 ARG A 47 51.035 29.060 -13.286 1.00 0.00 H new ATOM 0 HB3 ARG A 47 51.810 27.489 -13.254 1.00 0.00 H new ATOM 0 HG2 ARG A 47 53.049 28.783 -14.850 1.00 0.00 H new ATOM 0 HG3 ARG A 47 52.077 27.675 -15.799 1.00 0.00 H new ATOM 0 HD2 ARG A 47 50.399 29.440 -16.224 1.00 0.00 H new ATOM 0 HD3 ARG A 47 51.248 30.549 -15.165 1.00 0.00 H new ATOM 0 HE ARG A 47 52.767 31.011 -16.891 1.00 0.00 H new ATOM 0 HH11 ARG A 47 51.100 27.953 -17.559 1.00 0.00 H new ATOM 0 HH12 ARG A 47 51.813 27.777 -19.166 1.00 0.00 H new ATOM 0 HH21 ARG A 47 53.688 30.784 -18.970 1.00 0.00 H new ATOM 0 HH22 ARG A 47 53.282 29.383 -19.967 1.00 0.00 H new ATOM 750 N GLY A 48 49.861 25.681 -15.828 1.00 0.00 N ATOM 751 CA GLY A 48 50.047 24.314 -16.283 1.00 0.00 C ATOM 752 C GLY A 48 49.048 23.371 -15.609 1.00 0.00 C ATOM 753 O GLY A 48 48.596 23.633 -14.496 1.00 0.00 O ATOM 0 H GLY A 48 49.504 26.322 -16.537 1.00 0.00 H new ATOM 0 HA2 GLY A 48 49.924 24.267 -17.365 1.00 0.00 H new ATOM 0 HA3 GLY A 48 51.064 23.989 -16.064 1.00 0.00 H new ATOM 757 N PRO A 49 48.726 22.263 -16.329 1.00 0.00 N ATOM 758 CA PRO A 49 47.790 21.280 -15.812 1.00 0.00 C ATOM 759 C PRO A 49 48.440 20.424 -14.722 1.00 0.00 C ATOM 760 O PRO A 49 49.600 20.634 -14.374 1.00 0.00 O ATOM 761 CB PRO A 49 47.360 20.471 -17.025 1.00 0.00 C ATOM 762 CG PRO A 49 48.413 20.724 -18.090 1.00 0.00 C ATOM 763 CD PRO A 49 49.243 21.919 -17.650 1.00 0.00 C ATOM 0 HA PRO A 49 46.927 21.735 -15.327 1.00 0.00 H new ATOM 0 HB2 PRO A 49 47.296 19.410 -16.784 1.00 0.00 H new ATOM 0 HB3 PRO A 49 46.373 20.780 -17.370 1.00 0.00 H new ATOM 0 HG2 PRO A 49 49.046 19.846 -18.217 1.00 0.00 H new ATOM 0 HG3 PRO A 49 47.942 20.920 -19.053 1.00 0.00 H new ATOM 0 HD2 PRO A 49 50.303 21.671 -17.608 1.00 0.00 H new ATOM 0 HD3 PRO A 49 49.138 22.752 -18.345 1.00 0.00 H new ATOM 771 N ARG A 50 47.663 19.479 -14.215 1.00 0.00 N ATOM 772 CA ARG A 50 48.147 18.590 -13.173 1.00 0.00 C ATOM 773 C ARG A 50 49.187 17.622 -13.741 1.00 0.00 C ATOM 774 O ARG A 50 49.142 17.281 -14.923 1.00 0.00 O ATOM 775 CB ARG A 50 47.000 17.790 -12.553 1.00 0.00 C ATOM 776 CG ARG A 50 46.371 16.848 -13.582 1.00 0.00 C ATOM 777 CD ARG A 50 45.131 17.480 -14.219 1.00 0.00 C ATOM 778 NE ARG A 50 44.110 16.441 -14.479 1.00 0.00 N ATOM 779 CZ ARG A 50 42.935 16.678 -15.077 1.00 0.00 C ATOM 780 NH1 ARG A 50 42.624 17.918 -15.479 1.00 0.00 N ATOM 781 NH2 ARG A 50 42.068 15.674 -15.273 1.00 0.00 N ATOM 0 H ARG A 50 46.700 19.309 -14.507 1.00 0.00 H new ATOM 0 HA ARG A 50 48.604 19.206 -12.399 1.00 0.00 H new ATOM 0 HB2 ARG A 50 47.370 17.214 -11.705 1.00 0.00 H new ATOM 0 HB3 ARG A 50 46.242 18.472 -12.168 1.00 0.00 H new ATOM 0 HG2 ARG A 50 47.101 16.610 -14.356 1.00 0.00 H new ATOM 0 HG3 ARG A 50 46.098 15.908 -13.101 1.00 0.00 H new ATOM 0 HD2 ARG A 50 44.723 18.245 -13.559 1.00 0.00 H new ATOM 0 HD3 ARG A 50 45.403 17.975 -15.151 1.00 0.00 H new ATOM 0 HE ARG A 50 44.313 15.486 -14.185 1.00 0.00 H new ATOM 0 HH11 ARG A 50 43.282 18.683 -15.330 1.00 0.00 H new ATOM 0 HH12 ARG A 50 41.729 18.097 -15.934 1.00 0.00 H new ATOM 0 HH21 ARG A 50 42.303 14.730 -14.967 1.00 0.00 H new ATOM 0 HH22 ARG A 50 41.173 15.854 -15.728 1.00 0.00 H new ATOM 795 N PRO A 51 50.121 17.195 -12.851 1.00 0.00 N ATOM 796 CA PRO A 51 51.170 16.273 -13.252 1.00 0.00 C ATOM 797 C PRO A 51 50.621 14.853 -13.409 1.00 0.00 C ATOM 798 O PRO A 51 49.412 14.640 -13.339 1.00 0.00 O ATOM 799 CB PRO A 51 52.228 16.383 -12.166 1.00 0.00 C ATOM 800 CG PRO A 51 51.532 17.008 -10.968 1.00 0.00 C ATOM 801 CD PRO A 51 50.205 17.577 -11.444 1.00 0.00 C ATOM 0 HA PRO A 51 51.592 16.516 -14.227 1.00 0.00 H new ATOM 0 HB2 PRO A 51 52.633 15.403 -11.915 1.00 0.00 H new ATOM 0 HB3 PRO A 51 53.065 16.999 -12.497 1.00 0.00 H new ATOM 0 HG2 PRO A 51 51.370 16.263 -10.189 1.00 0.00 H new ATOM 0 HG3 PRO A 51 52.151 17.794 -10.534 1.00 0.00 H new ATOM 0 HD2 PRO A 51 49.371 17.169 -10.872 1.00 0.00 H new ATOM 0 HD3 PRO A 51 50.173 18.660 -11.325 1.00 0.00 H new ATOM 809 N GLN A 52 51.537 13.918 -13.619 1.00 0.00 N ATOM 810 CA GLN A 52 51.160 12.526 -13.787 1.00 0.00 C ATOM 811 C GLN A 52 51.188 11.801 -12.439 1.00 0.00 C ATOM 812 O GLN A 52 51.849 12.251 -11.502 1.00 0.00 O ATOM 813 CB GLN A 52 52.070 11.830 -14.802 1.00 0.00 C ATOM 814 CG GLN A 52 51.247 11.075 -15.848 1.00 0.00 C ATOM 815 CD GLN A 52 52.130 10.125 -16.659 1.00 0.00 C ATOM 816 OE1 GLN A 52 52.982 9.427 -16.134 1.00 0.00 O ATOM 817 NE2 GLN A 52 51.880 10.137 -17.965 1.00 0.00 N ATOM 0 H GLN A 52 52.539 14.098 -13.676 1.00 0.00 H new ATOM 0 HA GLN A 52 50.142 12.491 -14.176 1.00 0.00 H new ATOM 0 HB2 GLN A 52 52.702 12.568 -15.295 1.00 0.00 H new ATOM 0 HB3 GLN A 52 52.733 11.136 -14.286 1.00 0.00 H new ATOM 0 HG2 GLN A 52 50.456 10.510 -15.355 1.00 0.00 H new ATOM 0 HG3 GLN A 52 50.762 11.786 -16.517 1.00 0.00 H new ATOM 0 HE21 GLN A 52 51.152 10.746 -18.339 1.00 0.00 H new ATOM 0 HE22 GLN A 52 52.416 9.537 -18.592 1.00 0.00 H new ATOM 826 N THR A 53 50.464 10.694 -12.383 1.00 0.00 N ATOM 827 CA THR A 53 50.398 9.904 -11.165 1.00 0.00 C ATOM 828 C THR A 53 51.788 9.389 -10.787 1.00 0.00 C ATOM 829 O THR A 53 52.737 9.533 -11.555 1.00 0.00 O ATOM 830 CB THR A 53 49.375 8.788 -11.381 1.00 0.00 C ATOM 831 OG1 THR A 53 49.885 8.058 -12.494 1.00 0.00 O ATOM 832 CG2 THR A 53 48.024 9.316 -11.870 1.00 0.00 C ATOM 0 H THR A 53 49.918 10.325 -13.161 1.00 0.00 H new ATOM 0 HA THR A 53 50.069 10.508 -10.319 1.00 0.00 H new ATOM 0 HB THR A 53 49.235 8.241 -10.449 1.00 0.00 H new ATOM 0 HG1 THR A 53 49.282 7.314 -12.701 1.00 0.00 H new ATOM 0 HG21 THR A 53 47.335 8.482 -12.007 1.00 0.00 H new ATOM 0 HG22 THR A 53 47.615 10.007 -11.133 1.00 0.00 H new ATOM 0 HG23 THR A 53 48.158 9.835 -12.819 1.00 0.00 H new ATOM 840 N SER A 54 51.864 8.801 -9.602 1.00 0.00 N ATOM 841 CA SER A 54 53.122 8.264 -9.113 1.00 0.00 C ATOM 842 C SER A 54 52.857 7.103 -8.153 1.00 0.00 C ATOM 843 O SER A 54 52.094 7.242 -7.199 1.00 0.00 O ATOM 844 CB SER A 54 53.951 9.347 -8.420 1.00 0.00 C ATOM 845 OG SER A 54 55.220 8.858 -7.996 1.00 0.00 O ATOM 0 H SER A 54 51.075 8.685 -8.966 1.00 0.00 H new ATOM 0 HA SER A 54 53.693 7.898 -9.967 1.00 0.00 H new ATOM 0 HB2 SER A 54 54.095 10.185 -9.102 1.00 0.00 H new ATOM 0 HB3 SER A 54 53.403 9.727 -7.558 1.00 0.00 H new ATOM 0 HG SER A 54 55.720 9.580 -7.560 1.00 0.00 H new