USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 232 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 1 ALA N :NH3+ -114:sc= 0.0886 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 73:sc= 0.0118 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.948 30.308 16.706 1.00 0.00 N ATOM 2 CA ALA A 1 12.890 31.044 17.570 1.00 0.00 C ATOM 3 C ALA A 1 14.335 30.736 17.184 1.00 0.00 C ATOM 4 O ALA A 1 14.596 29.781 16.451 1.00 0.00 O ATOM 5 CB ALA A 1 12.615 30.751 19.051 1.00 0.00 C ATOM 0 H1 ALA A 1 11.412 30.982 16.123 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.477 29.661 16.088 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.290 29.761 17.297 1.00 0.00 H new ATOM 0 HA ALA A 1 12.736 32.112 17.418 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.322 31.305 19.669 1.00 0.00 H new ATOM 0 HB2 ALA A 1 11.599 31.057 19.300 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.729 29.683 19.238 1.00 0.00 H new ATOM 13 N PHE A 2 15.277 31.539 17.684 1.00 0.00 N ATOM 14 CA PHE A 2 16.716 31.267 17.572 1.00 0.00 C ATOM 15 C PHE A 2 17.143 30.106 18.487 1.00 0.00 C ATOM 16 O PHE A 2 16.452 29.790 19.463 1.00 0.00 O ATOM 17 CB PHE A 2 17.506 32.534 17.928 1.00 0.00 C ATOM 18 CG PHE A 2 17.149 33.765 17.117 1.00 0.00 C ATOM 19 CD1 PHE A 2 16.528 34.866 17.738 1.00 0.00 C ATOM 20 CD2 PHE A 2 17.440 33.816 15.741 1.00 0.00 C ATOM 21 CE1 PHE A 2 16.188 36.003 16.988 1.00 0.00 C ATOM 22 CE2 PHE A 2 17.106 34.960 14.991 1.00 0.00 C ATOM 23 CZ PHE A 2 16.476 36.051 15.615 1.00 0.00 C ATOM 0 H PHE A 2 15.063 32.403 18.182 1.00 0.00 H new ATOM 0 HA PHE A 2 16.930 30.975 16.544 1.00 0.00 H new ATOM 0 HB2 PHE A 2 17.350 32.756 18.984 1.00 0.00 H new ATOM 0 HB3 PHE A 2 18.569 32.329 17.799 1.00 0.00 H new ATOM 0 HD1 PHE A 2 16.312 34.835 18.796 1.00 0.00 H new ATOM 0 HD2 PHE A 2 17.920 32.977 15.260 1.00 0.00 H new ATOM 0 HE1 PHE A 2 15.705 36.841 17.468 1.00 0.00 H new ATOM 0 HE2 PHE A 2 17.334 34.999 13.936 1.00 0.00 H new ATOM 0 HZ PHE A 2 16.214 36.926 15.038 1.00 0.00 H new ATOM 33 N CYS A 3 18.301 29.503 18.219 1.00 0.00 N ATOM 34 CA CYS A 3 18.858 28.450 19.072 1.00 0.00 C ATOM 35 C CYS A 3 19.305 29.017 20.437 1.00 0.00 C ATOM 36 O CYS A 3 19.888 30.101 20.523 1.00 0.00 O ATOM 37 CB CYS A 3 19.955 27.686 18.309 1.00 0.00 C ATOM 38 SG CYS A 3 21.391 28.639 17.742 1.00 0.00 S ATOM 0 H CYS A 3 18.878 29.728 17.409 1.00 0.00 H new ATOM 0 HA CYS A 3 18.086 27.719 19.313 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.316 26.882 18.951 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.496 27.217 17.439 1.00 0.00 H new ATOM 43 N ASN A 4 19.013 28.288 21.517 1.00 0.00 N ATOM 44 CA ASN A 4 19.255 28.662 22.918 1.00 0.00 C ATOM 45 C ASN A 4 20.735 28.449 23.311 1.00 0.00 C ATOM 46 O ASN A 4 21.072 27.672 24.209 1.00 0.00 O ATOM 47 CB ASN A 4 18.256 27.912 23.827 1.00 0.00 C ATOM 48 CG ASN A 4 16.825 28.404 23.671 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.347 29.239 24.432 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.093 27.914 22.699 1.00 0.00 N ATOM 0 H ASN A 4 18.577 27.369 21.436 1.00 0.00 H new ATOM 0 HA ASN A 4 19.077 29.729 23.052 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.295 26.847 23.599 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.562 28.027 24.867 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.130 28.227 22.578 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.487 27.220 22.064 1.00 0.00 H new ATOM 57 N LEU A 5 21.633 29.141 22.604 1.00 0.00 N ATOM 58 CA LEU A 5 23.086 29.012 22.733 1.00 0.00 C ATOM 59 C LEU A 5 23.590 29.302 24.156 1.00 0.00 C ATOM 60 O LEU A 5 24.453 28.572 24.628 1.00 0.00 O ATOM 61 CB LEU A 5 23.752 29.914 21.674 1.00 0.00 C ATOM 62 CG LEU A 5 25.297 29.921 21.698 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.900 28.536 21.454 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.820 30.869 20.620 1.00 0.00 C ATOM 0 H LEU A 5 21.359 29.829 21.903 1.00 0.00 H new ATOM 0 HA LEU A 5 23.366 27.974 22.551 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.421 29.594 20.686 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.397 30.935 21.814 1.00 0.00 H new ATOM 0 HG LEU A 5 25.595 30.248 22.694 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.988 28.603 21.482 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.558 27.849 22.228 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.584 28.169 20.478 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.910 30.874 20.637 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.474 30.534 19.642 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.450 31.876 20.811 1.00 0.00 H new ATOM 76 N ARG A 6 23.051 30.300 24.873 1.00 0.00 N ATOM 77 CA ARG A 6 23.455 30.603 26.262 1.00 0.00 C ATOM 78 C ARG A 6 23.122 29.467 27.242 1.00 0.00 C ATOM 79 O ARG A 6 24.002 29.036 27.987 1.00 0.00 O ATOM 80 CB ARG A 6 22.881 31.955 26.696 1.00 0.00 C ATOM 81 CG ARG A 6 23.548 32.417 27.998 1.00 0.00 C ATOM 82 CD ARG A 6 23.013 33.782 28.419 1.00 0.00 C ATOM 83 NE ARG A 6 23.621 34.891 27.662 1.00 0.00 N ATOM 84 CZ ARG A 6 23.206 36.145 27.666 1.00 0.00 C ATOM 85 NH1 ARG A 6 22.168 36.549 28.339 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 23.836 37.069 27.009 1.00 0.00 N ATOM 0 H ARG A 6 22.326 30.919 24.512 1.00 0.00 H new ATOM 0 HA ARG A 6 24.542 30.680 26.286 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.042 32.696 25.913 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.804 31.872 26.840 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.362 31.688 28.787 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.628 32.470 27.861 1.00 0.00 H new ATOM 0 HD2 ARG A 6 21.932 33.802 28.280 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.200 33.928 29.483 1.00 0.00 H new ATOM 0 HE ARG A 6 24.433 34.671 27.085 1.00 0.00 H new ATOM 0 HH11 ARG A 6 21.632 35.885 28.898 1.00 0.00 H new ATOM 0 HH12 ARG A 6 21.890 37.530 28.308 1.00 0.00 H new ATOM 0 HH21 ARG A 6 24.672 36.834 26.474 1.00 0.00 H new ATOM 0 HH22 ARG A 6 23.496 38.030 27.028 1.00 0.00 H new ATOM 100 N ARG A 7 21.894 28.928 27.212 1.00 0.00 N ATOM 101 CA ARG A 7 21.501 27.759 28.032 1.00 0.00 C ATOM 102 C ARG A 7 22.263 26.491 27.643 1.00 0.00 C ATOM 103 O ARG A 7 22.612 25.691 28.506 1.00 0.00 O ATOM 104 CB ARG A 7 19.985 27.516 27.961 1.00 0.00 C ATOM 105 CG ARG A 7 19.202 28.608 28.699 1.00 0.00 C ATOM 106 CD ARG A 7 17.710 28.265 28.798 1.00 0.00 C ATOM 107 NE ARG A 7 17.004 29.309 29.554 1.00 0.00 N ATOM 108 CZ ARG A 7 15.715 29.439 29.788 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.828 28.548 29.455 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 15.305 30.505 30.400 1.00 0.00 N ATOM 0 H ARG A 7 21.143 29.285 26.622 1.00 0.00 H new ATOM 0 HA ARG A 7 21.769 27.997 29.061 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.670 27.484 26.918 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.751 26.544 28.395 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.613 28.738 29.700 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.324 29.558 28.179 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.282 28.175 27.800 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.582 27.300 29.288 1.00 0.00 H new ATOM 0 HE ARG A 7 17.597 30.036 29.954 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.118 27.690 28.985 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.842 28.707 29.664 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.976 31.218 30.688 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.312 30.631 30.594 1.00 0.00 H new ATOM 124 N CYS A 8 22.572 26.330 26.361 1.00 0.00 N ATOM 125 CA CYS A 8 23.434 25.258 25.880 1.00 0.00 C ATOM 126 C CYS A 8 24.854 25.388 26.448 1.00 0.00 C ATOM 127 O CYS A 8 25.354 24.451 27.059 1.00 0.00 O ATOM 128 CB CYS A 8 23.436 25.295 24.354 1.00 0.00 C ATOM 129 SG CYS A 8 24.605 24.185 23.535 1.00 0.00 S ATOM 0 H CYS A 8 22.229 26.944 25.622 1.00 0.00 H new ATOM 0 HA CYS A 8 23.052 24.296 26.221 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.432 25.056 24.003 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.650 26.315 24.035 1.00 0.00 H new ATOM 134 N GLU A 9 25.497 26.553 26.332 1.00 0.00 N ATOM 135 CA GLU A 9 26.855 26.815 26.745 1.00 0.00 C ATOM 136 C GLU A 9 27.042 26.651 28.256 1.00 0.00 C ATOM 137 O GLU A 9 28.035 26.060 28.672 1.00 0.00 O ATOM 138 CB GLU A 9 27.101 28.237 26.232 1.00 0.00 C ATOM 139 CG GLU A 9 28.195 29.026 26.908 1.00 0.00 C ATOM 140 CD GLU A 9 29.617 28.483 26.715 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.820 27.418 26.086 1.00 0.00 O ATOM 142 OE2 GLU A 9 30.568 29.156 27.177 1.00 0.00 O1- ATOM 0 H GLU A 9 25.050 27.374 25.924 1.00 0.00 H new ATOM 0 HA GLU A 9 27.581 26.109 26.342 1.00 0.00 H new ATOM 0 HB2 GLU A 9 27.332 28.179 25.168 1.00 0.00 H new ATOM 0 HB3 GLU A 9 26.171 28.797 26.326 1.00 0.00 H new ATOM 0 HG2 GLU A 9 28.163 30.050 26.537 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.982 29.067 27.976 1.00 0.00 H new ATOM 149 N LEU A 10 26.081 27.091 29.078 1.00 0.00 N ATOM 150 CA LEU A 10 26.140 26.851 30.529 1.00 0.00 C ATOM 151 C LEU A 10 25.970 25.357 30.866 1.00 0.00 C ATOM 152 O LEU A 10 26.667 24.835 31.734 1.00 0.00 O ATOM 153 CB LEU A 10 25.199 27.817 31.281 1.00 0.00 C ATOM 154 CG LEU A 10 23.713 27.435 31.398 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.433 26.533 32.602 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.854 28.691 31.566 1.00 0.00 C ATOM 0 H LEU A 10 25.260 27.611 28.769 1.00 0.00 H new ATOM 0 HA LEU A 10 27.138 27.089 30.897 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.591 27.946 32.290 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.256 28.788 30.790 1.00 0.00 H new ATOM 0 HG LEU A 10 23.465 26.900 30.481 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.370 26.293 32.638 1.00 0.00 H new ATOM 0 HD12 LEU A 10 24.010 25.613 32.509 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.720 27.050 33.518 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.805 28.406 31.648 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.157 29.221 32.469 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.987 29.341 30.701 1.00 0.00 H new ATOM 168 N SER A 11 25.124 24.637 30.124 1.00 0.00 N ATOM 169 CA SER A 11 24.994 23.177 30.242 1.00 0.00 C ATOM 170 C SER A 11 26.276 22.436 29.823 1.00 0.00 C ATOM 171 O SER A 11 26.630 21.410 30.407 1.00 0.00 O ATOM 172 CB SER A 11 23.797 22.706 29.411 1.00 0.00 C ATOM 173 OG SER A 11 23.413 21.394 29.774 1.00 0.00 O ATOM 0 H SER A 11 24.508 25.048 29.423 1.00 0.00 H new ATOM 0 HA SER A 11 24.830 22.938 31.293 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.959 23.387 29.556 1.00 0.00 H new ATOM 0 HB3 SER A 11 24.052 22.734 28.352 1.00 0.00 H new ATOM 0 HG SER A 11 22.646 21.116 29.231 1.00 0.00 H new ATOM 179 N CYS A 12 27.018 22.964 28.843 1.00 0.00 N ATOM 180 CA CYS A 12 28.330 22.454 28.440 1.00 0.00 C ATOM 181 C CYS A 12 29.439 22.838 29.444 1.00 0.00 C ATOM 182 O CYS A 12 30.340 22.035 29.702 1.00 0.00 O ATOM 183 CB CYS A 12 28.637 22.925 27.011 1.00 0.00 C ATOM 184 SG CYS A 12 27.347 22.572 25.785 1.00 0.00 S ATOM 0 H CYS A 12 26.716 23.772 28.299 1.00 0.00 H new ATOM 0 HA CYS A 12 28.304 21.364 28.446 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.812 24.001 27.030 1.00 0.00 H new ATOM 0 HB3 CYS A 12 29.565 22.457 26.683 1.00 0.00 H new ATOM 189 N ARG A 13 29.342 24.008 30.099 1.00 0.00 N ATOM 190 CA ARG A 13 30.231 24.448 31.198 1.00 0.00 C ATOM 191 C ARG A 13 30.217 23.444 32.354 1.00 0.00 C ATOM 192 O ARG A 13 31.273 23.095 32.887 1.00 0.00 O ATOM 193 CB ARG A 13 29.786 25.842 31.690 1.00 0.00 C ATOM 194 CG ARG A 13 30.842 26.621 32.496 1.00 0.00 C ATOM 195 CD ARG A 13 31.954 27.252 31.641 1.00 0.00 C ATOM 196 NE ARG A 13 31.422 28.152 30.597 1.00 0.00 N ATOM 197 CZ ARG A 13 30.971 29.387 30.745 1.00 0.00 C ATOM 198 NH1 ARG A 13 30.959 30.029 31.872 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 30.485 30.054 29.751 1.00 0.00 N ATOM 0 H ARG A 13 28.623 24.696 29.875 1.00 0.00 H new ATOM 0 HA ARG A 13 31.252 24.505 30.821 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.498 26.440 30.825 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.895 25.725 32.307 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.343 27.409 33.060 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.297 25.948 33.223 1.00 0.00 H new ATOM 0 HD2 ARG A 13 32.632 27.810 32.287 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.540 26.462 31.171 1.00 0.00 H new ATOM 0 HE ARG A 13 31.400 27.776 29.649 1.00 0.00 H new ATOM 0 HH11 ARG A 13 31.313 29.582 32.718 1.00 0.00 H new ATOM 0 HH12 ARG A 13 30.596 30.981 31.913 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.442 29.630 28.824 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.144 31.005 29.893 1.00 0.00 H new ATOM 213 N SER A 14 29.042 22.891 32.660 1.00 0.00 N ATOM 214 CA SER A 14 28.869 21.791 33.619 1.00 0.00 C ATOM 215 C SER A 14 29.619 20.501 33.230 1.00 0.00 C ATOM 216 O SER A 14 29.991 19.740 34.120 1.00 0.00 O ATOM 217 CB SER A 14 27.376 21.501 33.823 1.00 0.00 C ATOM 218 OG SER A 14 26.713 22.677 34.256 1.00 0.00 O ATOM 0 H SER A 14 28.164 23.199 32.241 1.00 0.00 H new ATOM 0 HA SER A 14 29.316 22.127 34.555 1.00 0.00 H new ATOM 0 HB2 SER A 14 26.935 21.146 32.892 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.248 20.708 34.560 1.00 0.00 H new ATOM 0 HG SER A 14 26.634 23.303 33.506 1.00 0.00 H new ATOM 224 N LEU A 15 29.907 20.264 31.941 1.00 0.00 N ATOM 225 CA LEU A 15 30.778 19.168 31.465 1.00 0.00 C ATOM 226 C LEU A 15 32.273 19.550 31.413 1.00 0.00 C ATOM 227 O LEU A 15 33.128 18.680 31.240 1.00 0.00 O ATOM 228 CB LEU A 15 30.366 18.697 30.052 1.00 0.00 C ATOM 229 CG LEU A 15 28.871 18.581 29.733 1.00 0.00 C ATOM 230 CD1 LEU A 15 28.679 18.003 28.332 1.00 0.00 C ATOM 231 CD2 LEU A 15 28.117 17.693 30.726 1.00 0.00 C ATOM 0 H LEU A 15 29.536 20.837 31.183 1.00 0.00 H new ATOM 0 HA LEU A 15 30.647 18.370 32.196 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.808 19.384 29.330 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.819 17.721 29.881 1.00 0.00 H new ATOM 0 HG LEU A 15 28.463 19.590 29.802 1.00 0.00 H new ATOM 0 HD11 LEU A 15 27.614 17.924 28.114 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.152 18.658 27.600 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.134 17.014 28.281 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.064 17.649 30.448 1.00 0.00 H new ATOM 0 HD22 LEU A 15 28.539 16.688 30.708 1.00 0.00 H new ATOM 0 HD23 LEU A 15 28.211 18.108 31.729 1.00 0.00 H new ATOM 243 N GLY A 16 32.593 20.845 31.503 1.00 0.00 N ATOM 244 CA GLY A 16 33.939 21.391 31.294 1.00 0.00 C ATOM 245 C GLY A 16 34.288 21.692 29.828 1.00 0.00 C ATOM 246 O GLY A 16 35.449 21.545 29.448 1.00 0.00 O ATOM 0 H GLY A 16 31.904 21.562 31.729 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.038 22.309 31.873 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.669 20.684 31.690 1.00 0.00 H new ATOM 250 N LEU A 17 33.315 22.062 28.981 1.00 0.00 N ATOM 251 CA LEU A 17 33.547 22.389 27.561 1.00 0.00 C ATOM 252 C LEU A 17 32.560 23.421 26.978 1.00 0.00 C ATOM 253 O LEU A 17 31.569 23.786 27.611 1.00 0.00 O ATOM 254 CB LEU A 17 33.627 21.100 26.709 1.00 0.00 C ATOM 255 CG LEU A 17 32.571 20.023 27.036 1.00 0.00 C ATOM 256 CD1 LEU A 17 31.946 19.439 25.781 1.00 0.00 C ATOM 257 CD2 LEU A 17 33.203 18.847 27.774 1.00 0.00 C ATOM 0 H LEU A 17 32.338 22.144 29.262 1.00 0.00 H new ATOM 0 HA LEU A 17 34.514 22.889 27.517 1.00 0.00 H new ATOM 0 HB2 LEU A 17 33.529 21.373 25.658 1.00 0.00 H new ATOM 0 HB3 LEU A 17 34.618 20.663 26.834 1.00 0.00 H new ATOM 0 HG LEU A 17 31.818 20.525 27.644 1.00 0.00 H new ATOM 0 HD11 LEU A 17 31.209 18.685 26.058 1.00 0.00 H new ATOM 0 HD12 LEU A 17 31.458 20.232 25.214 1.00 0.00 H new ATOM 0 HD13 LEU A 17 32.722 18.980 25.168 1.00 0.00 H new ATOM 0 HD21 LEU A 17 32.438 18.102 27.993 1.00 0.00 H new ATOM 0 HD22 LEU A 17 33.977 18.400 27.151 1.00 0.00 H new ATOM 0 HD23 LEU A 17 33.645 19.198 28.706 1.00 0.00 H new ATOM 269 N LEU A 18 32.855 23.935 25.781 1.00 0.00 N ATOM 270 CA LEU A 18 32.039 24.923 25.063 1.00 0.00 C ATOM 271 C LEU A 18 30.774 24.309 24.454 1.00 0.00 C ATOM 272 O LEU A 18 30.756 23.149 24.045 1.00 0.00 O ATOM 273 CB LEU A 18 32.888 25.557 23.943 1.00 0.00 C ATOM 274 CG LEU A 18 33.784 26.712 24.418 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.996 26.881 23.503 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.024 28.038 24.430 1.00 0.00 C ATOM 0 H LEU A 18 33.695 23.668 25.267 1.00 0.00 H new ATOM 0 HA LEU A 18 31.720 25.675 25.784 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.514 24.786 23.494 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.224 25.924 23.160 1.00 0.00 H new ATOM 0 HG LEU A 18 34.106 26.458 25.428 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.612 27.705 23.863 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.583 25.962 23.503 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.659 27.096 22.489 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.686 28.834 24.771 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.672 28.265 23.424 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.171 27.962 25.104 1.00 0.00 H new ATOM 288 N GLY A 19 29.716 25.114 24.359 1.00 0.00 N ATOM 289 CA GLY A 19 28.515 24.813 23.574 1.00 0.00 C ATOM 290 C GLY A 19 28.558 25.516 22.212 1.00 0.00 C ATOM 291 O GLY A 19 29.006 26.664 22.132 1.00 0.00 O ATOM 0 H GLY A 19 29.667 26.014 24.836 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.432 23.736 23.429 1.00 0.00 H new ATOM 0 HA3 GLY A 19 27.628 25.130 24.123 1.00 0.00 H new ATOM 295 N LYS A 20 28.111 24.845 21.142 1.00 0.00 N ATOM 296 CA LYS A 20 28.117 25.355 19.759 1.00 0.00 C ATOM 297 C LYS A 20 26.813 25.016 19.025 1.00 0.00 C ATOM 298 O LYS A 20 26.443 23.844 18.903 1.00 0.00 O ATOM 299 CB LYS A 20 29.349 24.802 19.018 1.00 0.00 C ATOM 300 CG LYS A 20 29.594 25.537 17.687 1.00 0.00 C ATOM 301 CD LYS A 20 30.709 24.903 16.844 1.00 0.00 C ATOM 302 CE LYS A 20 32.099 25.028 17.478 1.00 0.00 C ATOM 303 NZ LYS A 20 33.114 24.341 16.647 1.00 0.00 N1+ ATOM 0 H LYS A 20 27.723 23.904 21.214 1.00 0.00 H new ATOM 0 HA LYS A 20 28.181 26.443 19.784 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.229 24.899 19.654 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.210 23.738 18.825 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.670 25.546 17.109 1.00 0.00 H new ATOM 0 HG3 LYS A 20 29.850 26.576 17.895 1.00 0.00 H new ATOM 0 HD2 LYS A 20 30.482 23.848 16.690 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.723 25.373 15.861 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.362 26.080 17.587 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.088 24.597 18.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 34.049 24.436 17.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.871 23.333 16.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 33.136 24.770 15.700 1.00 0.00 H new ATOM 317 N CYS A 21 26.129 26.039 18.518 1.00 0.00 N ATOM 318 CA CYS A 21 24.930 25.906 17.692 1.00 0.00 C ATOM 319 C CYS A 21 25.305 25.731 16.211 1.00 0.00 C ATOM 320 O CYS A 21 25.933 26.609 15.615 1.00 0.00 O ATOM 321 CB CYS A 21 24.018 27.118 17.934 1.00 0.00 C ATOM 322 SG CYS A 21 22.568 27.230 16.847 1.00 0.00 S ATOM 0 H CYS A 21 26.400 27.010 18.674 1.00 0.00 H new ATOM 0 HA CYS A 21 24.379 25.009 17.974 1.00 0.00 H new ATOM 0 HB2 CYS A 21 23.675 27.092 18.968 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.610 28.026 17.817 1.00 0.00 H new ATOM 327 N ILE A 22 24.896 24.609 15.610 1.00 0.00 N ATOM 328 CA ILE A 22 25.011 24.316 14.166 1.00 0.00 C ATOM 329 C ILE A 22 23.728 23.610 13.717 1.00 0.00 C ATOM 330 O ILE A 22 23.295 22.665 14.376 1.00 0.00 O ATOM 331 CB ILE A 22 26.270 23.468 13.837 1.00 0.00 C ATOM 332 CG1 ILE A 22 27.561 24.279 14.107 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.247 22.972 12.373 1.00 0.00 C ATOM 334 CD1 ILE A 22 28.867 23.510 13.883 1.00 0.00 C ATOM 0 H ILE A 22 24.459 23.848 16.129 1.00 0.00 H new ATOM 0 HA ILE A 22 25.132 25.251 13.620 1.00 0.00 H new ATOM 0 HB ILE A 22 26.260 22.596 14.490 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.560 25.159 13.464 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.539 24.636 15.137 1.00 0.00 H new ATOM 0 HG21 ILE A 22 27.142 22.382 12.175 1.00 0.00 H new ATOM 0 HG22 ILE A 22 25.363 22.356 12.211 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.221 23.828 11.699 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.714 24.161 14.097 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.898 22.645 14.545 1.00 0.00 H new ATOM 0 HD13 ILE A 22 28.919 23.176 12.847 1.00 0.00 H new ATOM 346 N GLY A 23 23.126 24.042 12.608 1.00 0.00 N ATOM 347 CA GLY A 23 21.893 23.433 12.101 1.00 0.00 C ATOM 348 C GLY A 23 20.679 23.698 12.992 1.00 0.00 C ATOM 349 O GLY A 23 19.897 22.791 13.254 1.00 0.00 O ATOM 0 H GLY A 23 23.474 24.815 12.041 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.691 23.815 11.100 1.00 0.00 H new ATOM 0 HA3 GLY A 23 22.039 22.357 12.008 1.00 0.00 H new ATOM 353 N GLU A 24 20.526 24.929 13.491 1.00 0.00 N ATOM 354 CA GLU A 24 19.420 25.362 14.373 1.00 0.00 C ATOM 355 C GLU A 24 19.322 24.651 15.742 1.00 0.00 C ATOM 356 O GLU A 24 18.328 24.823 16.453 1.00 0.00 O ATOM 357 CB GLU A 24 18.056 25.317 13.642 1.00 0.00 C ATOM 358 CG GLU A 24 18.025 25.687 12.150 1.00 0.00 C ATOM 359 CD GLU A 24 18.474 27.111 11.811 1.00 0.00 C ATOM 360 OE1 GLU A 24 18.756 27.362 10.613 1.00 0.00 O ATOM 361 OE2 GLU A 24 18.455 28.005 12.695 1.00 0.00 O1- ATOM 0 H GLU A 24 21.186 25.681 13.290 1.00 0.00 H new ATOM 0 HA GLU A 24 19.680 26.393 14.614 1.00 0.00 H new ATOM 0 HB2 GLU A 24 17.655 24.309 13.744 1.00 0.00 H new ATOM 0 HB3 GLU A 24 17.374 25.986 14.166 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.660 24.986 11.607 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.009 25.548 11.781 1.00 0.00 H new ATOM 368 N GLU A 25 20.324 23.869 16.152 1.00 0.00 N ATOM 369 CA GLU A 25 20.360 23.187 17.454 1.00 0.00 C ATOM 370 C GLU A 25 21.781 23.116 18.029 1.00 0.00 C ATOM 371 O GLU A 25 22.776 23.137 17.297 1.00 0.00 O ATOM 372 CB GLU A 25 19.690 21.804 17.363 1.00 0.00 C ATOM 373 CG GLU A 25 20.377 20.787 16.438 1.00 0.00 C ATOM 374 CD GLU A 25 19.450 19.588 16.194 1.00 0.00 C ATOM 375 OE1 GLU A 25 18.363 19.772 15.605 1.00 0.00 O ATOM 376 OE2 GLU A 25 19.756 18.453 16.645 1.00 0.00 O1- ATOM 0 H GLU A 25 21.149 23.687 15.580 1.00 0.00 H new ATOM 0 HA GLU A 25 19.782 23.783 18.160 1.00 0.00 H new ATOM 0 HB2 GLU A 25 19.640 21.379 18.365 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.663 21.940 17.023 1.00 0.00 H new ATOM 0 HG2 GLU A 25 20.631 21.260 15.489 1.00 0.00 H new ATOM 0 HG3 GLU A 25 21.312 20.449 16.886 1.00 0.00 H new ATOM 383 N CYS A 26 21.894 23.071 19.357 1.00 0.00 N ATOM 384 CA CYS A 26 23.171 23.229 20.051 1.00 0.00 C ATOM 385 C CYS A 26 23.703 21.947 20.715 1.00 0.00 C ATOM 386 O CYS A 26 22.952 21.135 21.269 1.00 0.00 O ATOM 387 CB CYS A 26 23.066 24.441 20.977 1.00 0.00 C ATOM 388 SG CYS A 26 24.632 24.999 21.683 1.00 0.00 S ATOM 0 H CYS A 26 21.101 22.924 19.982 1.00 0.00 H new ATOM 0 HA CYS A 26 23.951 23.423 19.315 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.620 25.266 20.422 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.383 24.199 21.791 1.00 0.00 H new ATOM 393 N LYS A 27 25.026 21.773 20.626 1.00 0.00 N ATOM 394 CA LYS A 27 25.787 20.583 21.042 1.00 0.00 C ATOM 395 C LYS A 27 27.086 21.005 21.745 1.00 0.00 C ATOM 396 O LYS A 27 27.648 22.047 21.410 1.00 0.00 O ATOM 397 CB LYS A 27 26.039 19.757 19.767 1.00 0.00 C ATOM 398 CG LYS A 27 26.736 18.409 19.987 1.00 0.00 C ATOM 399 CD LYS A 27 27.102 17.737 18.656 1.00 0.00 C ATOM 400 CE LYS A 27 25.880 17.285 17.847 1.00 0.00 C ATOM 401 NZ LYS A 27 26.284 16.708 16.544 1.00 0.00 N1+ ATOM 0 H LYS A 27 25.631 22.498 20.240 1.00 0.00 H new ATOM 0 HA LYS A 27 25.241 19.977 21.765 1.00 0.00 H new ATOM 0 HB2 LYS A 27 25.083 19.577 19.276 1.00 0.00 H new ATOM 0 HB3 LYS A 27 26.643 20.352 19.082 1.00 0.00 H new ATOM 0 HG2 LYS A 27 27.638 18.558 20.580 1.00 0.00 H new ATOM 0 HG3 LYS A 27 26.083 17.751 20.560 1.00 0.00 H new ATOM 0 HD2 LYS A 27 27.689 18.432 18.056 1.00 0.00 H new ATOM 0 HD3 LYS A 27 27.736 16.873 18.856 1.00 0.00 H new ATOM 0 HE2 LYS A 27 25.317 16.545 18.416 1.00 0.00 H new ATOM 0 HE3 LYS A 27 25.216 18.133 17.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 25.437 16.411 16.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 26.801 17.423 15.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 26.898 15.884 16.705 1.00 0.00 H new ATOM 415 N CYS A 28 27.569 20.225 22.713 1.00 0.00 N ATOM 416 CA CYS A 28 28.804 20.530 23.441 1.00 0.00 C ATOM 417 C CYS A 28 30.049 19.937 22.751 1.00 0.00 C ATOM 418 O CYS A 28 30.045 18.775 22.328 1.00 0.00 O ATOM 419 CB CYS A 28 28.690 20.071 24.901 1.00 0.00 C ATOM 420 SG CYS A 28 27.195 20.555 25.788 1.00 0.00 S ATOM 0 H CYS A 28 27.115 19.363 23.016 1.00 0.00 H new ATOM 0 HA CYS A 28 28.937 21.612 23.432 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.761 18.984 24.922 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.550 20.458 25.447 1.00 0.00 H new ATOM 425 N VAL A 29 31.136 20.710 22.667 1.00 0.00 N ATOM 426 CA VAL A 29 32.385 20.333 21.984 1.00 0.00 C ATOM 427 C VAL A 29 33.633 20.869 22.697 1.00 0.00 C ATOM 428 O VAL A 29 33.775 22.071 22.930 1.00 0.00 O ATOM 429 CB VAL A 29 32.385 20.757 20.502 1.00 0.00 C ATOM 430 CG1 VAL A 29 31.613 19.754 19.636 1.00 0.00 C ATOM 431 CG2 VAL A 29 31.806 22.155 20.255 1.00 0.00 C ATOM 0 H VAL A 29 31.176 21.641 23.082 1.00 0.00 H new ATOM 0 HA VAL A 29 32.428 19.245 22.025 1.00 0.00 H new ATOM 0 HB VAL A 29 33.438 20.778 20.220 1.00 0.00 H new ATOM 0 HG11 VAL A 29 31.631 20.081 18.596 1.00 0.00 H new ATOM 0 HG12 VAL A 29 32.078 18.771 19.715 1.00 0.00 H new ATOM 0 HG13 VAL A 29 30.580 19.696 19.980 1.00 0.00 H new ATOM 0 HG21 VAL A 29 31.841 22.380 19.189 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.772 22.187 20.599 1.00 0.00 H new ATOM 0 HG23 VAL A 29 32.393 22.894 20.801 1.00 0.00 H new ATOM 441 N TYR A 30 34.547 19.941 23.004 1.00 0.00 N ATOM 442 CA TYR A 30 35.859 20.173 23.635 1.00 0.00 C ATOM 443 C TYR A 30 36.711 21.187 22.871 1.00 0.00 C ATOM 444 O TYR A 30 36.871 21.035 21.636 1.00 0.00 O ATOM 445 CB TYR A 30 36.628 18.843 23.761 1.00 0.00 C ATOM 446 CG TYR A 30 36.244 17.969 24.940 1.00 0.00 C ATOM 447 CD1 TYR A 30 36.831 18.211 26.198 1.00 0.00 C ATOM 448 CD2 TYR A 30 35.360 16.884 24.779 1.00 0.00 C ATOM 449 CE1 TYR A 30 36.543 17.369 27.289 1.00 0.00 C ATOM 450 CE2 TYR A 30 35.072 16.035 25.868 1.00 0.00 C ATOM 451 CZ TYR A 30 35.667 16.277 27.127 1.00 0.00 C ATOM 452 OH TYR A 30 35.391 15.470 28.183 1.00 0.00 O ATOM 453 OXT TYR A 30 37.239 22.111 23.531 1.00 0.00 O1- ATOM 0 H TYR A 30 34.386 18.953 22.810 1.00 0.00 H new ATOM 0 HA TYR A 30 35.665 20.590 24.623 1.00 0.00 H new ATOM 0 HB2 TYR A 30 36.480 18.271 22.845 1.00 0.00 H new ATOM 0 HB3 TYR A 30 37.693 19.066 23.829 1.00 0.00 H new ATOM 0 HD1 TYR A 30 37.504 19.046 26.326 1.00 0.00 H new ATOM 0 HD2 TYR A 30 34.901 16.702 23.818 1.00 0.00 H new ATOM 0 HE1 TYR A 30 36.994 17.560 28.251 1.00 0.00 H new ATOM 0 HE2 TYR A 30 34.398 15.201 25.740 1.00 0.00 H new ATOM 0 HH TYR A 30 34.769 14.766 27.903 1.00 0.00 H new TER 463 TYR A 30