USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 239 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+ 130:sc= 0.0676 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.366 K(o=0.37,f=-4.1!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -89:sc= 1.27 USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= 1.27 (180deg=1.12) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.094 30.114 18.868 1.00 0.00 N ATOM 2 CA ALA A 1 15.852 30.922 17.657 1.00 0.00 C ATOM 3 C ALA A 1 16.809 30.510 16.540 1.00 0.00 C ATOM 4 O ALA A 1 17.914 30.054 16.834 1.00 0.00 O ATOM 5 CB ALA A 1 15.979 32.422 17.958 1.00 0.00 C ATOM 0 H1 ALA A 1 16.189 30.742 19.691 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.295 29.465 19.018 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.969 29.564 18.749 1.00 0.00 H new ATOM 0 HA ALA A 1 14.831 30.735 17.323 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.796 32.993 17.048 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.249 32.704 18.716 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.983 32.636 18.324 1.00 0.00 H new ATOM 13 N PHE A 2 16.430 30.674 15.264 1.00 0.00 N ATOM 14 CA PHE A 2 17.300 30.353 14.117 1.00 0.00 C ATOM 15 C PHE A 2 18.611 31.164 14.093 1.00 0.00 C ATOM 16 O PHE A 2 18.717 32.218 14.721 1.00 0.00 O ATOM 17 CB PHE A 2 16.540 30.537 12.795 1.00 0.00 C ATOM 18 CG PHE A 2 15.210 29.813 12.724 1.00 0.00 C ATOM 19 CD1 PHE A 2 14.007 30.537 12.793 1.00 0.00 C ATOM 20 CD2 PHE A 2 15.173 28.412 12.604 1.00 0.00 C ATOM 21 CE1 PHE A 2 12.774 29.867 12.748 1.00 0.00 C ATOM 22 CE2 PHE A 2 13.937 27.745 12.557 1.00 0.00 C ATOM 23 CZ PHE A 2 12.735 28.469 12.617 1.00 0.00 C ATOM 0 H PHE A 2 15.513 31.032 14.996 1.00 0.00 H new ATOM 0 HA PHE A 2 17.584 29.307 14.236 1.00 0.00 H new ATOM 0 HB2 PHE A 2 16.368 31.601 12.635 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.171 30.190 11.977 1.00 0.00 H new ATOM 0 HD1 PHE A 2 14.031 31.613 12.881 1.00 0.00 H new ATOM 0 HD2 PHE A 2 16.093 27.850 12.548 1.00 0.00 H new ATOM 0 HE1 PHE A 2 11.853 30.428 12.814 1.00 0.00 H new ATOM 0 HE2 PHE A 2 13.911 26.668 12.474 1.00 0.00 H new ATOM 0 HZ PHE A 2 11.787 27.954 12.563 1.00 0.00 H new ATOM 33 N CYS A 3 19.615 30.679 13.357 1.00 0.00 N ATOM 34 CA CYS A 3 20.904 31.348 13.174 1.00 0.00 C ATOM 35 C CYS A 3 20.777 32.748 12.542 1.00 0.00 C ATOM 36 O CYS A 3 20.345 32.875 11.392 1.00 0.00 O ATOM 37 CB CYS A 3 21.788 30.470 12.273 1.00 0.00 C ATOM 38 SG CYS A 3 22.412 28.952 13.033 1.00 0.00 S ATOM 0 H CYS A 3 19.552 29.790 12.861 1.00 0.00 H new ATOM 0 HA CYS A 3 21.344 31.484 14.162 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.217 30.202 11.384 1.00 0.00 H new ATOM 0 HB3 CYS A 3 22.638 31.064 11.939 1.00 0.00 H new ATOM 43 N ASN A 4 21.224 33.789 13.250 1.00 0.00 N ATOM 44 CA ASN A 4 21.421 35.134 12.707 1.00 0.00 C ATOM 45 C ASN A 4 22.862 35.227 12.209 1.00 0.00 C ATOM 46 O ASN A 4 23.761 35.698 12.906 1.00 0.00 O ATOM 47 CB ASN A 4 21.115 36.170 13.787 1.00 0.00 C ATOM 48 CG ASN A 4 21.056 37.600 13.284 1.00 0.00 C ATOM 49 OD1 ASN A 4 21.661 37.989 12.293 1.00 0.00 O ATOM 50 ND2 ASN A 4 20.284 38.429 13.940 1.00 0.00 N ATOM 0 H ASN A 4 21.464 33.717 14.239 1.00 0.00 H new ATOM 0 HA ASN A 4 20.747 35.333 11.874 1.00 0.00 H new ATOM 0 HB2 ASN A 4 20.161 35.921 14.252 1.00 0.00 H new ATOM 0 HB3 ASN A 4 21.876 36.102 14.565 1.00 0.00 H new ATOM 0 HD21 ASN A 4 20.188 39.394 13.625 1.00 0.00 H new ATOM 0 HD22 ASN A 4 19.778 38.109 14.766 1.00 0.00 H new ATOM 57 N LEU A 5 23.094 34.715 11.008 1.00 0.00 N ATOM 58 CA LEU A 5 24.429 34.621 10.430 1.00 0.00 C ATOM 59 C LEU A 5 25.083 36.000 10.279 1.00 0.00 C ATOM 60 O LEU A 5 26.280 36.114 10.507 1.00 0.00 O ATOM 61 CB LEU A 5 24.354 33.855 9.106 1.00 0.00 C ATOM 62 CG LEU A 5 25.728 33.545 8.482 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.579 32.628 9.363 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.543 32.855 7.136 1.00 0.00 C ATOM 0 H LEU A 5 22.358 34.351 10.403 1.00 0.00 H new ATOM 0 HA LEU A 5 25.075 34.065 11.110 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.821 32.918 9.270 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.766 34.436 8.395 1.00 0.00 H new ATOM 0 HG LEU A 5 26.241 34.500 8.373 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.536 32.442 8.876 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.749 33.106 10.328 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.058 31.682 9.513 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.519 32.639 6.701 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.994 31.924 7.277 1.00 0.00 H new ATOM 0 HD23 LEU A 5 24.984 33.508 6.466 1.00 0.00 H new ATOM 76 N ARG A 6 24.313 37.061 10.008 1.00 0.00 N ATOM 77 CA ARG A 6 24.799 38.449 10.044 1.00 0.00 C ATOM 78 C ARG A 6 25.316 38.856 11.428 1.00 0.00 C ATOM 79 O ARG A 6 26.437 39.359 11.510 1.00 0.00 O ATOM 80 CB ARG A 6 23.709 39.409 9.533 1.00 0.00 C ATOM 81 CG ARG A 6 23.790 39.717 8.028 1.00 0.00 C ATOM 82 CD ARG A 6 23.672 38.526 7.061 1.00 0.00 C ATOM 83 NE ARG A 6 24.947 37.809 6.870 1.00 0.00 N ATOM 84 CZ ARG A 6 25.142 36.772 6.077 1.00 0.00 C ATOM 85 NH1 ARG A 6 24.188 36.231 5.379 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 26.316 36.234 5.939 1.00 0.00 N ATOM 0 H ARG A 6 23.328 36.982 9.756 1.00 0.00 H new ATOM 0 HA ARG A 6 25.657 38.516 9.375 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.731 38.979 9.752 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.777 40.345 10.087 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.001 40.429 7.786 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.740 40.216 7.836 1.00 0.00 H new ATOM 0 HD2 ARG A 6 22.924 37.830 7.440 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.314 38.883 6.095 1.00 0.00 H new ATOM 0 HE ARG A 6 25.752 38.145 7.399 1.00 0.00 H new ATOM 0 HH11 ARG A 6 23.241 36.607 5.431 1.00 0.00 H new ATOM 0 HH12 ARG A 6 24.386 35.430 4.779 1.00 0.00 H new ATOM 0 HH21 ARG A 6 27.114 36.612 6.450 1.00 0.00 H new ATOM 0 HH22 ARG A 6 26.440 35.433 5.320 1.00 0.00 H new ATOM 100 N ARG A 7 24.580 38.604 12.524 1.00 0.00 N ATOM 101 CA ARG A 7 25.111 38.889 13.878 1.00 0.00 C ATOM 102 C ARG A 7 26.274 37.972 14.258 1.00 0.00 C ATOM 103 O ARG A 7 27.228 38.433 14.886 1.00 0.00 O ATOM 104 CB ARG A 7 23.993 38.839 14.939 1.00 0.00 C ATOM 105 CG ARG A 7 23.066 40.068 14.918 1.00 0.00 C ATOM 106 CD ARG A 7 23.737 41.314 15.513 1.00 0.00 C ATOM 107 NE ARG A 7 22.895 42.513 15.356 1.00 0.00 N ATOM 108 CZ ARG A 7 23.135 43.711 15.858 1.00 0.00 C ATOM 109 NH1 ARG A 7 24.119 43.947 16.674 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 22.389 44.730 15.559 1.00 0.00 N ATOM 0 H ARG A 7 23.638 38.213 12.508 1.00 0.00 H new ATOM 0 HA ARG A 7 25.508 39.904 13.850 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.395 37.941 14.782 1.00 0.00 H new ATOM 0 HB3 ARG A 7 24.445 38.753 15.927 1.00 0.00 H new ATOM 0 HG2 ARG A 7 22.765 40.276 13.891 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.158 39.845 15.478 1.00 0.00 H new ATOM 0 HD2 ARG A 7 23.940 41.148 16.571 1.00 0.00 H new ATOM 0 HD3 ARG A 7 24.698 41.478 15.026 1.00 0.00 H new ATOM 0 HE ARG A 7 22.043 42.407 14.805 1.00 0.00 H new ATOM 0 HH11 ARG A 7 24.744 43.190 16.951 1.00 0.00 H new ATOM 0 HH12 ARG A 7 24.266 44.889 17.037 1.00 0.00 H new ATOM 0 HH21 ARG A 7 21.599 44.615 14.925 1.00 0.00 H new ATOM 0 HH22 ARG A 7 22.593 45.646 15.959 1.00 0.00 H new ATOM 124 N CYS A 8 26.246 36.714 13.836 1.00 0.00 N ATOM 125 CA CYS A 8 27.321 35.763 14.085 1.00 0.00 C ATOM 126 C CYS A 8 28.620 36.158 13.365 1.00 0.00 C ATOM 127 O CYS A 8 29.672 36.266 13.990 1.00 0.00 O ATOM 128 CB CYS A 8 26.802 34.405 13.623 1.00 0.00 C ATOM 129 SG CYS A 8 27.924 33.001 13.757 1.00 0.00 S ATOM 0 H CYS A 8 25.468 36.322 13.306 1.00 0.00 H new ATOM 0 HA CYS A 8 27.583 35.741 15.143 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.904 34.175 14.196 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.500 34.497 12.580 1.00 0.00 H new ATOM 134 N GLU A 9 28.548 36.469 12.070 1.00 0.00 N ATOM 135 CA GLU A 9 29.711 36.855 11.269 1.00 0.00 C ATOM 136 C GLU A 9 30.339 38.153 11.776 1.00 0.00 C ATOM 137 O GLU A 9 31.563 38.233 11.864 1.00 0.00 O ATOM 138 CB GLU A 9 29.332 37.050 9.795 1.00 0.00 C ATOM 139 CG GLU A 9 29.263 35.725 9.036 1.00 0.00 C ATOM 140 CD GLU A 9 29.316 35.947 7.523 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.798 36.965 6.997 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.922 35.093 6.838 1.00 0.00 O1- ATOM 0 H GLU A 9 27.674 36.460 11.543 1.00 0.00 H new ATOM 0 HA GLU A 9 30.431 36.042 11.362 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.367 37.553 9.733 1.00 0.00 H new ATOM 0 HB3 GLU A 9 30.062 37.703 9.317 1.00 0.00 H new ATOM 0 HG2 GLU A 9 30.091 35.085 9.341 1.00 0.00 H new ATOM 0 HG3 GLU A 9 28.343 35.202 9.297 1.00 0.00 H new ATOM 149 N LEU A 10 29.514 39.130 12.162 1.00 0.00 N ATOM 150 CA LEU A 10 29.938 40.363 12.822 1.00 0.00 C ATOM 151 C LEU A 10 30.738 40.085 14.101 1.00 0.00 C ATOM 152 O LEU A 10 31.808 40.668 14.303 1.00 0.00 O ATOM 153 CB LEU A 10 28.662 41.184 13.091 1.00 0.00 C ATOM 154 CG LEU A 10 28.811 42.393 14.029 1.00 0.00 C ATOM 155 CD1 LEU A 10 29.611 43.514 13.375 1.00 0.00 C ATOM 156 CD2 LEU A 10 27.424 42.911 14.393 1.00 0.00 C ATOM 0 H LEU A 10 28.505 39.082 12.019 1.00 0.00 H new ATOM 0 HA LEU A 10 30.620 40.926 12.185 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.276 41.539 12.135 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.909 40.517 13.511 1.00 0.00 H new ATOM 0 HG LEU A 10 29.348 42.071 14.921 1.00 0.00 H new ATOM 0 HD11 LEU A 10 29.696 44.352 14.067 1.00 0.00 H new ATOM 0 HD12 LEU A 10 30.607 43.150 13.121 1.00 0.00 H new ATOM 0 HD13 LEU A 10 29.103 43.842 12.468 1.00 0.00 H new ATOM 0 HD21 LEU A 10 27.519 43.769 15.058 1.00 0.00 H new ATOM 0 HD22 LEU A 10 26.898 43.211 13.487 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.862 42.123 14.895 1.00 0.00 H new ATOM 168 N SER A 11 30.255 39.161 14.933 1.00 0.00 N ATOM 169 CA SER A 11 30.940 38.762 16.163 1.00 0.00 C ATOM 170 C SER A 11 32.276 38.065 15.866 1.00 0.00 C ATOM 171 O SER A 11 33.294 38.404 16.468 1.00 0.00 O ATOM 172 CB SER A 11 30.013 37.880 17.005 1.00 0.00 C ATOM 173 OG SER A 11 30.508 37.765 18.324 1.00 0.00 O ATOM 0 H SER A 11 29.377 38.668 14.773 1.00 0.00 H new ATOM 0 HA SER A 11 31.181 39.658 16.736 1.00 0.00 H new ATOM 0 HB2 SER A 11 29.010 38.307 17.022 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.931 36.892 16.553 1.00 0.00 H new ATOM 0 HG SER A 11 29.905 37.200 18.852 1.00 0.00 H new ATOM 179 N CYS A 12 32.335 37.183 14.863 1.00 0.00 N ATOM 180 CA CYS A 12 33.559 36.447 14.518 1.00 0.00 C ATOM 181 C CYS A 12 34.593 37.350 13.817 1.00 0.00 C ATOM 182 O CYS A 12 35.804 37.217 14.022 1.00 0.00 O ATOM 183 CB CYS A 12 33.195 35.238 13.648 1.00 0.00 C ATOM 184 SG CYS A 12 31.942 34.124 14.337 1.00 0.00 S ATOM 0 H CYS A 12 31.538 36.958 14.267 1.00 0.00 H new ATOM 0 HA CYS A 12 34.026 36.098 15.439 1.00 0.00 H new ATOM 0 HB2 CYS A 12 32.841 35.601 12.683 1.00 0.00 H new ATOM 0 HB3 CYS A 12 34.102 34.663 13.459 1.00 0.00 H new ATOM 189 N ARG A 13 34.107 38.337 13.050 1.00 0.00 N ATOM 190 CA ARG A 13 34.909 39.393 12.409 1.00 0.00 C ATOM 191 C ARG A 13 35.602 40.298 13.431 1.00 0.00 C ATOM 192 O ARG A 13 36.713 40.749 13.163 1.00 0.00 O ATOM 193 CB ARG A 13 34.021 40.175 11.421 1.00 0.00 C ATOM 194 CG ARG A 13 34.788 41.230 10.604 1.00 0.00 C ATOM 195 CD ARG A 13 33.982 41.769 9.413 1.00 0.00 C ATOM 196 NE ARG A 13 32.729 42.419 9.842 1.00 0.00 N ATOM 197 CZ ARG A 13 31.495 42.067 9.537 1.00 0.00 C ATOM 198 NH1 ARG A 13 31.179 41.125 8.699 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 30.504 42.681 10.098 1.00 0.00 N ATOM 0 H ARG A 13 33.111 38.426 12.851 1.00 0.00 H new ATOM 0 HA ARG A 13 35.720 38.930 11.848 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.547 39.471 10.736 1.00 0.00 H new ATOM 0 HB3 ARG A 13 33.222 40.667 11.975 1.00 0.00 H new ATOM 0 HG2 ARG A 13 35.060 42.060 11.257 1.00 0.00 H new ATOM 0 HG3 ARG A 13 35.718 40.793 10.239 1.00 0.00 H new ATOM 0 HD2 ARG A 13 34.590 42.484 8.858 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.751 40.950 8.732 1.00 0.00 H new ATOM 0 HE ARG A 13 32.829 43.236 10.445 1.00 0.00 H new ATOM 0 HH11 ARG A 13 31.912 40.598 8.224 1.00 0.00 H new ATOM 0 HH12 ARG A 13 30.198 40.913 8.517 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.681 43.429 10.769 1.00 0.00 H new ATOM 0 HH22 ARG A 13 29.546 42.417 9.870 1.00 0.00 H new ATOM 213 N SER A 14 35.038 40.482 14.630 1.00 0.00 N ATOM 214 CA SER A 14 35.725 41.207 15.716 1.00 0.00 C ATOM 215 C SER A 14 37.016 40.499 16.163 1.00 0.00 C ATOM 216 O SER A 14 37.981 41.159 16.545 1.00 0.00 O ATOM 217 CB SER A 14 34.789 41.443 16.910 1.00 0.00 C ATOM 218 OG SER A 14 34.603 40.286 17.707 1.00 0.00 O ATOM 0 H SER A 14 34.109 40.141 14.877 1.00 0.00 H new ATOM 0 HA SER A 14 36.012 42.178 15.312 1.00 0.00 H new ATOM 0 HB2 SER A 14 35.195 42.243 17.530 1.00 0.00 H new ATOM 0 HB3 SER A 14 33.821 41.784 16.543 1.00 0.00 H new ATOM 0 HG SER A 14 33.842 39.772 17.365 1.00 0.00 H new ATOM 224 N LEU A 15 37.066 39.166 16.034 1.00 0.00 N ATOM 225 CA LEU A 15 38.227 38.328 16.346 1.00 0.00 C ATOM 226 C LEU A 15 39.197 38.210 15.154 1.00 0.00 C ATOM 227 O LEU A 15 40.409 38.343 15.332 1.00 0.00 O ATOM 228 CB LEU A 15 37.752 36.928 16.790 1.00 0.00 C ATOM 229 CG LEU A 15 36.568 36.873 17.773 1.00 0.00 C ATOM 230 CD1 LEU A 15 36.219 35.417 18.080 1.00 0.00 C ATOM 231 CD2 LEU A 15 36.865 37.595 19.088 1.00 0.00 C ATOM 0 H LEU A 15 36.270 38.625 15.697 1.00 0.00 H new ATOM 0 HA LEU A 15 38.774 38.807 17.158 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.479 36.364 15.898 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.597 36.412 17.247 1.00 0.00 H new ATOM 0 HG LEU A 15 35.731 37.380 17.292 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.381 35.383 18.776 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.945 34.906 17.157 1.00 0.00 H new ATOM 0 HD13 LEU A 15 37.082 34.922 18.526 1.00 0.00 H new ATOM 0 HD21 LEU A 15 35.998 37.526 19.745 1.00 0.00 H new ATOM 0 HD22 LEU A 15 37.724 37.131 19.572 1.00 0.00 H new ATOM 0 HD23 LEU A 15 37.085 38.643 18.886 1.00 0.00 H new ATOM 243 N GLY A 16 38.669 37.980 13.944 1.00 0.00 N ATOM 244 CA GLY A 16 39.437 37.742 12.707 1.00 0.00 C ATOM 245 C GLY A 16 39.168 36.389 12.021 1.00 0.00 C ATOM 246 O GLY A 16 39.967 35.943 11.194 1.00 0.00 O ATOM 0 H GLY A 16 37.661 37.953 13.791 1.00 0.00 H new ATOM 0 HA2 GLY A 16 39.214 38.541 12.000 1.00 0.00 H new ATOM 0 HA3 GLY A 16 40.500 37.809 12.939 1.00 0.00 H new ATOM 250 N LEU A 17 38.070 35.711 12.369 1.00 0.00 N ATOM 251 CA LEU A 17 37.656 34.404 11.828 1.00 0.00 C ATOM 252 C LEU A 17 36.228 34.484 11.257 1.00 0.00 C ATOM 253 O LEU A 17 35.507 35.451 11.512 1.00 0.00 O ATOM 254 CB LEU A 17 37.883 33.264 12.853 1.00 0.00 C ATOM 255 CG LEU A 17 37.694 33.589 14.352 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.370 32.325 15.148 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.964 34.152 15.007 1.00 0.00 C ATOM 0 H LEU A 17 37.415 36.069 13.064 1.00 0.00 H new ATOM 0 HA LEU A 17 38.297 34.144 10.985 1.00 0.00 H new ATOM 0 HB2 LEU A 17 37.206 32.448 12.600 1.00 0.00 H new ATOM 0 HB3 LEU A 17 38.898 32.890 12.718 1.00 0.00 H new ATOM 0 HG LEU A 17 36.888 34.322 14.377 1.00 0.00 H new ATOM 0 HD11 LEU A 17 37.242 32.580 16.200 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.450 31.881 14.767 1.00 0.00 H new ATOM 0 HD13 LEU A 17 38.187 31.611 15.045 1.00 0.00 H new ATOM 0 HD21 LEU A 17 38.769 34.361 16.059 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.770 33.422 14.925 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.256 35.073 14.502 1.00 0.00 H new ATOM 269 N LEU A 18 35.837 33.513 10.431 1.00 0.00 N ATOM 270 CA LEU A 18 34.507 33.450 9.810 1.00 0.00 C ATOM 271 C LEU A 18 33.459 32.892 10.797 1.00 0.00 C ATOM 272 O LEU A 18 33.805 32.125 11.695 1.00 0.00 O ATOM 273 CB LEU A 18 34.643 32.684 8.474 1.00 0.00 C ATOM 274 CG LEU A 18 33.338 32.333 7.725 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.561 32.376 6.212 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.852 30.922 8.067 1.00 0.00 C ATOM 0 H LEU A 18 36.442 32.735 10.169 1.00 0.00 H new ATOM 0 HA LEU A 18 34.124 34.442 9.569 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.266 33.278 7.806 1.00 0.00 H new ATOM 0 HB3 LEU A 18 35.180 31.756 8.670 1.00 0.00 H new ATOM 0 HG LEU A 18 32.595 33.068 8.035 1.00 0.00 H new ATOM 0 HD11 LEU A 18 32.632 32.126 5.700 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.879 33.377 5.919 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.332 31.656 5.937 1.00 0.00 H new ATOM 0 HD21 LEU A 18 31.932 30.712 7.521 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.615 30.196 7.786 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.662 30.852 9.138 1.00 0.00 H new ATOM 288 N GLY A 19 32.190 33.284 10.640 1.00 0.00 N ATOM 289 CA GLY A 19 31.042 32.723 11.368 1.00 0.00 C ATOM 290 C GLY A 19 30.202 31.783 10.497 1.00 0.00 C ATOM 291 O GLY A 19 30.018 32.052 9.310 1.00 0.00 O ATOM 0 H GLY A 19 31.924 34.020 9.986 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.400 32.180 12.243 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.413 33.536 11.732 1.00 0.00 H new ATOM 295 N LYS A 20 29.697 30.687 11.076 1.00 0.00 N ATOM 296 CA LYS A 20 28.911 29.636 10.394 1.00 0.00 C ATOM 297 C LYS A 20 27.893 28.943 11.308 1.00 0.00 C ATOM 298 O LYS A 20 28.096 28.805 12.512 1.00 0.00 O ATOM 299 CB LYS A 20 29.841 28.667 9.639 1.00 0.00 C ATOM 300 CG LYS A 20 30.911 27.943 10.474 1.00 0.00 C ATOM 301 CD LYS A 20 30.378 26.711 11.215 1.00 0.00 C ATOM 302 CE LYS A 20 31.546 25.973 11.877 1.00 0.00 C ATOM 303 NZ LYS A 20 31.136 24.698 12.512 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.826 30.495 12.069 1.00 0.00 H new ATOM 0 HA LYS A 20 28.288 30.125 9.645 1.00 0.00 H new ATOM 0 HB2 LYS A 20 29.223 27.913 9.151 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.345 29.225 8.850 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.727 27.638 9.819 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.328 28.641 11.200 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.650 27.012 11.968 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.862 26.049 10.519 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.312 25.771 11.129 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.998 26.619 12.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.961 24.070 12.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.753 24.890 13.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.407 24.239 11.930 1.00 0.00 H new ATOM 317 N CYS A 21 26.762 28.525 10.744 1.00 0.00 N ATOM 318 CA CYS A 21 25.642 27.954 11.497 1.00 0.00 C ATOM 319 C CYS A 21 25.802 26.441 11.756 1.00 0.00 C ATOM 320 O CYS A 21 26.206 25.682 10.872 1.00 0.00 O ATOM 321 CB CYS A 21 24.351 28.273 10.730 1.00 0.00 C ATOM 322 SG CYS A 21 22.792 27.706 11.465 1.00 0.00 S ATOM 0 H CYS A 21 26.593 28.573 9.739 1.00 0.00 H new ATOM 0 HA CYS A 21 25.610 28.403 12.490 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.292 29.354 10.602 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.433 27.838 9.734 1.00 0.00 H new ATOM 327 N ILE A 22 25.433 25.983 12.956 1.00 0.00 N ATOM 328 CA ILE A 22 25.276 24.551 13.296 1.00 0.00 C ATOM 329 C ILE A 22 23.787 24.173 13.452 1.00 0.00 C ATOM 330 O ILE A 22 23.413 23.014 13.273 1.00 0.00 O ATOM 331 CB ILE A 22 26.179 24.159 14.491 1.00 0.00 C ATOM 332 CG1 ILE A 22 26.011 22.666 14.855 1.00 0.00 C ATOM 333 CG2 ILE A 22 25.957 25.051 15.723 1.00 0.00 C ATOM 334 CD1 ILE A 22 27.115 22.122 15.773 1.00 0.00 C ATOM 0 H ILE A 22 25.229 26.604 13.739 1.00 0.00 H new ATOM 0 HA ILE A 22 25.632 23.944 12.464 1.00 0.00 H new ATOM 0 HB ILE A 22 27.206 24.322 14.165 1.00 0.00 H new ATOM 0 HG12 ILE A 22 25.046 22.527 15.342 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.993 22.078 13.937 1.00 0.00 H new ATOM 0 HG21 ILE A 22 26.617 24.729 16.529 1.00 0.00 H new ATOM 0 HG22 ILE A 22 26.176 26.087 15.466 1.00 0.00 H new ATOM 0 HG23 ILE A 22 24.920 24.970 16.049 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.927 21.069 15.983 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.082 22.227 15.281 1.00 0.00 H new ATOM 0 HD13 ILE A 22 27.120 22.683 16.707 1.00 0.00 H new ATOM 346 N GLY A 23 22.914 25.153 13.702 1.00 0.00 N ATOM 347 CA GLY A 23 21.452 25.018 13.694 1.00 0.00 C ATOM 348 C GLY A 23 20.843 25.578 14.976 1.00 0.00 C ATOM 349 O GLY A 23 21.077 25.034 16.059 1.00 0.00 O ATOM 0 H GLY A 23 23.217 26.101 13.925 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.040 25.543 12.832 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.181 23.968 13.587 1.00 0.00 H new ATOM 353 N GLU A 24 20.120 26.697 14.861 1.00 0.00 N ATOM 354 CA GLU A 24 19.583 27.499 15.981 1.00 0.00 C ATOM 355 C GLU A 24 20.664 27.897 17.020 1.00 0.00 C ATOM 356 O GLU A 24 20.399 28.098 18.208 1.00 0.00 O ATOM 357 CB GLU A 24 18.312 26.841 16.559 1.00 0.00 C ATOM 358 CG GLU A 24 17.167 26.743 15.531 1.00 0.00 C ATOM 359 CD GLU A 24 16.284 25.522 15.795 1.00 0.00 C ATOM 360 OE1 GLU A 24 16.446 24.486 15.109 1.00 0.00 O ATOM 361 OE2 GLU A 24 15.457 25.551 16.740 1.00 0.00 O1- ATOM 0 H GLU A 24 19.880 27.090 13.951 1.00 0.00 H new ATOM 0 HA GLU A 24 19.262 28.465 15.592 1.00 0.00 H new ATOM 0 HB2 GLU A 24 18.558 25.842 16.918 1.00 0.00 H new ATOM 0 HB3 GLU A 24 17.972 27.415 17.421 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.561 27.648 15.572 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.583 26.683 14.525 1.00 0.00 H new ATOM 368 N LYS A 25 21.909 27.963 16.531 1.00 0.00 N ATOM 369 CA LYS A 25 23.183 28.309 17.177 1.00 0.00 C ATOM 370 C LYS A 25 24.203 28.523 16.054 1.00 0.00 C ATOM 371 O LYS A 25 24.290 27.692 15.143 1.00 0.00 O ATOM 372 CB LYS A 25 23.626 27.165 18.117 1.00 0.00 C ATOM 373 CG LYS A 25 25.102 27.161 18.566 1.00 0.00 C ATOM 374 CD LYS A 25 25.554 28.353 19.426 1.00 0.00 C ATOM 375 CE LYS A 25 27.088 28.394 19.572 1.00 0.00 C ATOM 376 NZ LYS A 25 27.635 27.271 20.372 1.00 0.00 N1+ ATOM 0 H LYS A 25 22.066 27.747 15.547 1.00 0.00 H new ATOM 0 HA LYS A 25 23.091 29.209 17.785 1.00 0.00 H new ATOM 0 HB2 LYS A 25 23.000 27.198 19.009 1.00 0.00 H new ATOM 0 HB3 LYS A 25 23.421 26.218 17.618 1.00 0.00 H new ATOM 0 HG2 LYS A 25 25.287 26.245 19.127 1.00 0.00 H new ATOM 0 HG3 LYS A 25 25.731 27.123 17.676 1.00 0.00 H new ATOM 0 HD2 LYS A 25 25.205 29.282 18.974 1.00 0.00 H new ATOM 0 HD3 LYS A 25 25.095 28.286 20.412 1.00 0.00 H new ATOM 0 HE2 LYS A 25 27.540 28.378 18.580 1.00 0.00 H new ATOM 0 HE3 LYS A 25 27.376 29.336 20.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 28.670 27.359 20.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 27.230 27.297 21.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 27.389 26.369 19.917 1.00 0.00 H new ATOM 390 N CYS A 26 24.980 29.599 16.123 1.00 0.00 N ATOM 391 CA CYS A 26 26.058 29.907 15.180 1.00 0.00 C ATOM 392 C CYS A 26 27.409 30.047 15.902 1.00 0.00 C ATOM 393 O CYS A 26 27.458 30.378 17.089 1.00 0.00 O ATOM 394 CB CYS A 26 25.645 31.135 14.364 1.00 0.00 C ATOM 395 SG CYS A 26 26.719 31.572 12.979 1.00 0.00 S ATOM 0 H CYS A 26 24.877 30.302 16.855 1.00 0.00 H new ATOM 0 HA CYS A 26 26.211 29.085 14.481 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.640 30.967 13.978 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.589 31.990 15.037 1.00 0.00 H new ATOM 400 N GLU A 27 28.506 29.740 15.210 1.00 0.00 N ATOM 401 CA GLU A 27 29.845 29.602 15.792 1.00 0.00 C ATOM 402 C GLU A 27 30.967 30.003 14.821 1.00 0.00 C ATOM 403 O GLU A 27 30.805 29.973 13.601 1.00 0.00 O ATOM 404 CB GLU A 27 30.033 28.169 16.324 1.00 0.00 C ATOM 405 CG GLU A 27 29.966 27.088 15.234 1.00 0.00 C ATOM 406 CD GLU A 27 30.005 25.655 15.779 1.00 0.00 C ATOM 407 OE1 GLU A 27 29.903 24.723 14.953 1.00 0.00 O ATOM 408 OE2 GLU A 27 30.191 25.429 17.002 1.00 0.00 O1- ATOM 0 H GLU A 27 28.490 29.576 14.203 1.00 0.00 H new ATOM 0 HA GLU A 27 29.919 30.303 16.624 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.997 28.103 16.829 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.266 27.966 17.072 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.051 27.223 14.658 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.799 27.228 14.545 1.00 0.00 H new ATOM 415 N CYS A 28 32.113 30.396 15.377 1.00 0.00 N ATOM 416 CA CYS A 28 33.261 30.916 14.640 1.00 0.00 C ATOM 417 C CYS A 28 34.302 29.822 14.345 1.00 0.00 C ATOM 418 O CYS A 28 34.434 28.871 15.120 1.00 0.00 O ATOM 419 CB CYS A 28 33.893 32.082 15.413 1.00 0.00 C ATOM 420 SG CYS A 28 32.775 33.368 16.027 1.00 0.00 S ATOM 0 H CYS A 28 32.271 30.359 16.384 1.00 0.00 H new ATOM 0 HA CYS A 28 32.905 31.279 13.676 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.434 31.669 16.265 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.631 32.556 14.766 1.00 0.00 H new ATOM 425 N VAL A 29 35.077 29.978 13.262 1.00 0.00 N ATOM 426 CA VAL A 29 36.049 28.970 12.780 1.00 0.00 C ATOM 427 C VAL A 29 37.532 29.367 12.954 1.00 0.00 C ATOM 428 O VAL A 29 38.117 29.967 12.049 1.00 0.00 O ATOM 429 CB VAL A 29 35.725 28.525 11.342 1.00 0.00 C ATOM 430 CG1 VAL A 29 34.431 27.700 11.366 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.552 29.662 10.325 1.00 0.00 C ATOM 0 H VAL A 29 35.050 30.818 12.684 1.00 0.00 H new ATOM 0 HA VAL A 29 35.926 28.110 13.438 1.00 0.00 H new ATOM 0 HB VAL A 29 36.591 27.953 11.008 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.187 27.377 10.354 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.568 26.826 12.003 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.617 28.310 11.758 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.327 29.242 9.345 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.734 30.310 10.639 1.00 0.00 H new ATOM 0 HG23 VAL A 29 36.473 30.242 10.268 1.00 0.00 H new ATOM 441 N PRO A 30 38.194 29.010 14.080 1.00 0.00 N ATOM 442 CA PRO A 30 39.588 29.379 14.394 1.00 0.00 C ATOM 443 C PRO A 30 40.658 28.600 13.600 1.00 0.00 C ATOM 444 O PRO A 30 41.763 28.359 14.091 1.00 0.00 O ATOM 445 CB PRO A 30 39.706 29.186 15.917 1.00 0.00 C ATOM 446 CG PRO A 30 38.788 27.994 16.166 1.00 0.00 C ATOM 447 CD PRO A 30 37.631 28.273 15.209 1.00 0.00 C ATOM 0 HA PRO A 30 39.792 30.405 14.089 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.732 28.980 16.222 1.00 0.00 H new ATOM 0 HB3 PRO A 30 39.382 30.070 16.465 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.281 27.047 15.944 1.00 0.00 H new ATOM 0 HG3 PRO A 30 38.456 27.945 17.203 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.172 27.343 14.875 1.00 0.00 H new ATOM 0 HD3 PRO A 30 36.852 28.854 15.702 1.00 0.00 H new ATOM 455 N TYR A 31 40.323 28.178 12.381 1.00 0.00 N ATOM 456 CA TYR A 31 41.141 27.324 11.515 1.00 0.00 C ATOM 457 C TYR A 31 42.342 28.087 10.934 1.00 0.00 C ATOM 458 O TYR A 31 43.467 27.546 11.004 1.00 0.00 O ATOM 459 CB TYR A 31 40.245 26.675 10.435 1.00 0.00 C ATOM 460 CG TYR A 31 38.967 25.955 10.877 1.00 0.00 C ATOM 461 CD1 TYR A 31 37.948 25.736 9.928 1.00 0.00 C ATOM 462 CD2 TYR A 31 38.780 25.484 12.196 1.00 0.00 C ATOM 463 CE1 TYR A 31 36.745 25.095 10.290 1.00 0.00 C ATOM 464 CE2 TYR A 31 37.574 24.851 12.565 1.00 0.00 C ATOM 465 CZ TYR A 31 36.546 24.661 11.616 1.00 0.00 C ATOM 466 OH TYR A 31 35.380 24.065 11.982 1.00 0.00 O ATOM 467 OXT TYR A 31 42.179 29.211 10.404 1.00 0.00 O1- ATOM 0 H TYR A 31 39.435 28.433 11.949 1.00 0.00 H new ATOM 0 HA TYR A 31 41.576 26.519 12.108 1.00 0.00 H new ATOM 0 HB2 TYR A 31 39.958 27.456 9.730 1.00 0.00 H new ATOM 0 HB3 TYR A 31 40.855 25.958 9.886 1.00 0.00 H new ATOM 0 HD1 TYR A 31 38.091 26.064 8.909 1.00 0.00 H new ATOM 0 HD2 TYR A 31 39.565 25.609 12.927 1.00 0.00 H new ATOM 0 HE1 TYR A 31 35.975 24.936 9.550 1.00 0.00 H new ATOM 0 HE2 TYR A 31 37.436 24.510 13.580 1.00 0.00 H new ATOM 0 HH TYR A 31 35.417 23.830 12.933 1.00 0.00 H new TER 477 TYR A 31