USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 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+ 140:sc= 0.0166 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -10.401 -1.465 4.632 1.00 0.00 N ATOM 2 CA ALA A 1 -8.924 -1.619 4.673 1.00 0.00 C ATOM 3 C ALA A 1 -8.479 -2.849 3.891 1.00 0.00 C ATOM 4 O ALA A 1 -9.145 -3.889 3.925 1.00 0.00 O ATOM 5 CB ALA A 1 -8.444 -1.709 6.114 1.00 0.00 C ATOM 0 H1 ALA A 1 -10.744 -1.159 5.565 1.00 0.00 H new ATOM 0 H2 ALA A 1 -10.656 -0.752 3.919 1.00 0.00 H new ATOM 0 H3 ALA A 1 -10.838 -2.375 4.384 1.00 0.00 H new ATOM 0 HA ALA A 1 -8.479 -0.741 4.205 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -7.360 -1.822 6.130 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.722 -0.800 6.648 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -8.905 -2.570 6.598 1.00 0.00 H new ATOM 13 N GLY A 2 -7.350 -2.716 3.186 1.00 0.00 N ATOM 14 CA GLY A 2 -6.815 -3.815 2.395 1.00 0.00 C ATOM 15 C GLY A 2 -6.075 -3.335 1.161 1.00 0.00 C ATOM 16 O GLY A 2 -4.906 -3.677 0.963 1.00 0.00 O ATOM 0 H GLY A 2 -6.796 -1.860 3.151 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.140 -4.408 3.012 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.631 -4.472 2.093 1.00 0.00 H new ATOM 20 N GLU A 3 -6.764 -2.542 0.336 1.00 0.00 N ATOM 21 CA GLU A 3 -6.184 -2.001 -0.895 1.00 0.00 C ATOM 22 C GLU A 3 -5.743 -0.553 -0.700 1.00 0.00 C ATOM 23 O GLU A 3 -6.318 0.175 0.116 1.00 0.00 O ATOM 24 CB GLU A 3 -7.189 -2.090 -2.049 1.00 0.00 C ATOM 25 CG GLU A 3 -7.401 -3.502 -2.575 1.00 0.00 C ATOM 26 CD GLU A 3 -8.401 -3.557 -3.713 1.00 0.00 C ATOM 27 OE1 GLU A 3 -7.978 -3.429 -4.881 1.00 0.00 O ATOM 28 OE2 GLU A 3 -9.607 -3.727 -3.436 1.00 0.00 O ATOM 0 H GLU A 3 -7.730 -2.259 0.500 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.308 -2.600 -1.143 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -8.146 -1.690 -1.716 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.846 -1.456 -2.867 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.447 -3.906 -2.915 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -7.746 -4.140 -1.762 1.00 0.00 H new ATOM 35 N CYS A 4 -4.720 -0.148 -1.459 1.00 0.00 N ATOM 36 CA CYS A 4 -4.177 1.210 -1.387 1.00 0.00 C ATOM 37 C CYS A 4 -4.763 2.090 -2.491 1.00 0.00 C ATOM 38 O CYS A 4 -5.129 1.593 -3.559 1.00 0.00 O ATOM 39 CB CYS A 4 -2.653 1.170 -1.504 1.00 0.00 C ATOM 40 SG CYS A 4 -1.808 2.632 -0.825 1.00 0.00 S ATOM 0 H CYS A 4 -4.249 -0.748 -2.136 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.453 1.639 -0.424 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.285 0.282 -0.991 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.384 1.066 -2.555 1.00 0.00 H new ATOM 46 N VAL A 5 -4.844 3.397 -2.219 1.00 0.00 N ATOM 47 CA VAL A 5 -5.390 4.360 -3.180 1.00 0.00 C ATOM 48 C VAL A 5 -4.317 5.384 -3.578 1.00 0.00 C ATOM 49 O VAL A 5 -3.922 6.234 -2.772 1.00 0.00 O ATOM 50 CB VAL A 5 -6.651 5.100 -2.628 1.00 0.00 C ATOM 51 CG1 VAL A 5 -7.425 5.794 -3.748 1.00 0.00 C ATOM 52 CG2 VAL A 5 -7.578 4.146 -1.877 1.00 0.00 C ATOM 0 H VAL A 5 -4.538 3.812 -1.339 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.700 3.794 -4.058 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.291 5.856 -1.930 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.296 6.299 -3.330 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -6.781 6.526 -4.236 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.751 5.053 -4.478 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -8.444 4.696 -1.508 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -7.910 3.356 -2.550 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.043 3.705 -1.036 1.00 0.00 H new ATOM 62 N ARG A 6 -3.847 5.281 -4.840 1.00 0.00 N ATOM 63 CA ARG A 6 -2.814 6.180 -5.422 1.00 0.00 C ATOM 64 C ARG A 6 -1.528 6.254 -4.569 1.00 0.00 C ATOM 65 O ARG A 6 -0.791 7.248 -4.611 1.00 0.00 O ATOM 66 CB ARG A 6 -3.388 7.592 -5.662 1.00 0.00 C ATOM 67 CG ARG A 6 -4.383 7.664 -6.812 1.00 0.00 C ATOM 68 CD ARG A 6 -4.907 9.078 -7.008 1.00 0.00 C ATOM 69 NE ARG A 6 -5.867 9.159 -8.115 1.00 0.00 N ATOM 70 CZ ARG A 6 -6.449 10.290 -8.539 1.00 0.00 C ATOM 71 NH1 ARG A 6 -6.186 11.461 -7.960 1.00 0.00 N ATOM 72 NH2 ARG A 6 -7.304 10.246 -9.552 1.00 0.00 N ATOM 0 H ARG A 6 -4.173 4.568 -5.492 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.530 5.744 -6.380 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -3.876 7.935 -4.750 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.566 8.279 -5.862 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.905 7.321 -7.730 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.217 6.990 -6.616 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.384 9.419 -6.089 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.072 9.751 -7.202 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.109 8.293 -8.596 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.531 11.508 -7.179 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.639 12.310 -8.298 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.515 9.356 -10.003 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.751 11.102 -9.880 1.00 0.00 H new ATOM 86 N GLY A 7 -1.259 5.177 -3.820 1.00 0.00 N ATOM 87 CA GLY A 7 -0.076 5.113 -2.966 1.00 0.00 C ATOM 88 C GLY A 7 -0.302 5.697 -1.578 1.00 0.00 C ATOM 89 O GLY A 7 0.639 6.196 -0.954 1.00 0.00 O ATOM 0 H GLY A 7 -1.845 4.343 -3.791 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.237 4.074 -2.869 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.741 5.648 -3.449 1.00 0.00 H new ATOM 93 N ARG A 8 -1.552 5.633 -1.101 1.00 0.00 N ATOM 94 CA ARG A 8 -1.919 6.154 0.220 1.00 0.00 C ATOM 95 C ARG A 8 -2.852 5.182 0.937 1.00 0.00 C ATOM 96 O ARG A 8 -3.968 4.921 0.475 1.00 0.00 O ATOM 97 CB ARG A 8 -2.584 7.534 0.100 1.00 0.00 C ATOM 98 CG ARG A 8 -1.619 8.653 -0.266 1.00 0.00 C ATOM 99 CD ARG A 8 -2.329 9.994 -0.356 1.00 0.00 C ATOM 100 NE ARG A 8 -1.408 11.082 -0.701 1.00 0.00 N ATOM 101 CZ ARG A 8 -1.756 12.374 -0.799 1.00 0.00 C ATOM 102 NH1 ARG A 8 -3.008 12.769 -0.581 1.00 0.00 N ATOM 103 NH2 ARG A 8 -0.837 13.276 -1.120 1.00 0.00 N ATOM 0 H ARG A 8 -2.331 5.222 -1.616 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.006 6.262 0.805 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.370 7.484 -0.654 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.066 7.778 1.047 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -0.826 8.709 0.480 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.144 8.427 -1.220 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.119 9.936 -1.105 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.809 10.214 0.597 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.433 10.839 -0.879 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.723 12.085 -0.334 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.253 13.756 -0.660 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.126 12.985 -1.290 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.093 14.260 -1.197 1.00 0.00 H new ATOM 117 N CYS A 9 -2.378 4.640 2.066 1.00 0.00 N ATOM 118 CA CYS A 9 -3.154 3.687 2.862 1.00 0.00 C ATOM 119 C CYS A 9 -3.000 3.973 4.366 1.00 0.00 C ATOM 120 O CYS A 9 -1.879 3.936 4.885 1.00 0.00 O ATOM 121 CB CYS A 9 -2.706 2.253 2.552 1.00 0.00 C ATOM 122 SG CYS A 9 -3.925 0.977 2.998 1.00 0.00 S ATOM 0 H CYS A 9 -1.456 4.848 2.448 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.206 3.799 2.598 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.488 2.175 1.487 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.776 2.052 3.083 1.00 0.00 H new ATOM 128 N PRO A 10 -4.121 4.276 5.096 1.00 0.00 N ATOM 129 CA PRO A 10 -4.068 4.558 6.543 1.00 0.00 C ATOM 130 C PRO A 10 -3.995 3.277 7.401 1.00 0.00 C ATOM 131 O PRO A 10 -3.646 2.207 6.891 1.00 0.00 O ATOM 132 CB PRO A 10 -5.377 5.327 6.779 1.00 0.00 C ATOM 133 CG PRO A 10 -6.334 4.772 5.781 1.00 0.00 C ATOM 134 CD PRO A 10 -5.512 4.392 4.572 1.00 0.00 C ATOM 0 HA PRO A 10 -3.174 5.111 6.832 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.741 5.185 7.797 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.236 6.399 6.638 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.857 3.905 6.184 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.094 5.509 5.519 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.853 3.452 4.138 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.581 5.148 3.790 1.00 0.00 H new ATOM 142 N GLY A 11 -4.327 3.404 8.694 1.00 0.00 N ATOM 143 CA GLY A 11 -4.294 2.266 9.607 1.00 0.00 C ATOM 144 C GLY A 11 -2.995 2.168 10.390 1.00 0.00 C ATOM 145 O GLY A 11 -2.989 1.683 11.525 1.00 0.00 O ATOM 0 H GLY A 11 -4.619 4.282 9.124 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.127 2.344 10.305 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.439 1.347 9.039 1.00 0.00 H new ATOM 149 N GLY A 12 -1.899 2.630 9.777 1.00 0.00 N ATOM 150 CA GLY A 12 -0.591 2.587 10.418 1.00 0.00 C ATOM 151 C GLY A 12 0.328 1.542 9.808 1.00 0.00 C ATOM 152 O GLY A 12 1.083 0.881 10.526 1.00 0.00 O ATOM 0 H GLY A 12 -1.897 3.036 8.841 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.121 3.567 10.341 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.718 2.377 11.480 1.00 0.00 H new ATOM 156 N LEU A 13 0.258 1.400 8.478 1.00 0.00 N ATOM 157 CA LEU A 13 1.079 0.435 7.742 1.00 0.00 C ATOM 158 C LEU A 13 1.684 1.086 6.484 1.00 0.00 C ATOM 159 O LEU A 13 1.601 2.308 6.322 1.00 0.00 O ATOM 160 CB LEU A 13 0.266 -0.848 7.408 1.00 0.00 C ATOM 161 CG LEU A 13 -1.119 -0.662 6.759 1.00 0.00 C ATOM 162 CD1 LEU A 13 -1.507 -1.921 6.000 1.00 0.00 C ATOM 163 CD2 LEU A 13 -2.183 -0.345 7.805 1.00 0.00 C ATOM 0 H LEU A 13 -0.366 1.948 7.886 1.00 0.00 H new ATOM 0 HA LEU A 13 1.909 0.127 8.378 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.869 -1.465 6.742 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.132 -1.412 8.331 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.058 0.179 6.069 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.487 -1.783 5.543 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.769 -2.119 5.223 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.543 -2.765 6.689 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.149 -0.219 7.315 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.243 -1.164 8.522 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.918 0.575 8.326 1.00 0.00 H new ATOM 175 N CYS A 14 2.289 0.276 5.599 1.00 0.00 N ATOM 176 CA CYS A 14 2.928 0.795 4.387 1.00 0.00 C ATOM 177 C CYS A 14 2.109 0.476 3.137 1.00 0.00 C ATOM 178 O CYS A 14 1.248 -0.408 3.158 1.00 0.00 O ATOM 179 CB CYS A 14 4.344 0.221 4.257 1.00 0.00 C ATOM 180 SG CYS A 14 5.395 1.094 3.051 1.00 0.00 S ATOM 0 H CYS A 14 2.347 -0.737 5.703 1.00 0.00 H new ATOM 0 HA CYS A 14 2.984 1.880 4.474 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.828 0.252 5.233 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.274 -0.828 3.969 1.00 0.00 H new ATOM 186 N CYS A 15 2.387 1.211 2.053 1.00 0.00 N ATOM 187 CA CYS A 15 1.689 1.028 0.781 1.00 0.00 C ATOM 188 C CYS A 15 2.663 0.620 -0.324 1.00 0.00 C ATOM 189 O CYS A 15 3.697 1.265 -0.519 1.00 0.00 O ATOM 190 CB CYS A 15 0.961 2.324 0.394 1.00 0.00 C ATOM 191 SG CYS A 15 0.148 2.283 -1.240 1.00 0.00 S ATOM 0 H CYS A 15 3.097 1.943 2.036 1.00 0.00 H new ATOM 0 HA CYS A 15 0.959 0.228 0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.210 2.543 1.153 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.678 3.145 0.408 1.00 0.00 H new ATOM 197 N SER A 16 2.317 -0.460 -1.039 1.00 0.00 N ATOM 198 CA SER A 16 3.134 -0.965 -2.144 1.00 0.00 C ATOM 199 C SER A 16 2.736 -0.286 -3.454 1.00 0.00 C ATOM 200 O SER A 16 1.545 -0.054 -3.702 1.00 0.00 O ATOM 201 CB SER A 16 2.981 -2.484 -2.272 1.00 0.00 C ATOM 202 OG SER A 16 3.930 -3.023 -3.179 1.00 0.00 O ATOM 0 H SER A 16 1.470 -1.002 -0.867 1.00 0.00 H new ATOM 0 HA SER A 16 4.178 -0.735 -1.932 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.106 -2.948 -1.294 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.973 -2.723 -2.612 1.00 0.00 H new ATOM 0 HG SER A 16 3.810 -3.994 -3.239 1.00 0.00 H new ATOM 208 N LYS A 17 3.751 -0.004 -4.294 1.00 0.00 N ATOM 209 CA LYS A 17 3.579 0.678 -5.596 1.00 0.00 C ATOM 210 C LYS A 17 2.558 -0.005 -6.520 1.00 0.00 C ATOM 211 O LYS A 17 2.021 0.635 -7.429 1.00 0.00 O ATOM 212 CB LYS A 17 4.926 0.778 -6.319 1.00 0.00 C ATOM 213 CG LYS A 17 5.876 1.803 -5.713 1.00 0.00 C ATOM 214 CD LYS A 17 7.197 1.848 -6.462 1.00 0.00 C ATOM 215 CE LYS A 17 8.149 2.865 -5.853 1.00 0.00 C ATOM 216 NZ LYS A 17 9.449 2.914 -6.576 1.00 0.00 N ATOM 0 H LYS A 17 4.721 -0.244 -4.089 1.00 0.00 H new ATOM 0 HA LYS A 17 3.188 1.670 -5.368 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.407 -0.200 -6.308 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.749 1.034 -7.364 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.411 2.789 -5.734 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.058 1.558 -4.667 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.659 0.861 -6.446 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.015 2.098 -7.507 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.686 3.852 -5.872 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.325 2.616 -4.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.069 3.620 -6.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.904 1.979 -6.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.284 3.177 -7.569 1.00 0.00 H new ATOM 230 N PHE A 18 2.298 -1.300 -6.283 1.00 0.00 N ATOM 231 CA PHE A 18 1.331 -2.067 -7.084 1.00 0.00 C ATOM 232 C PHE A 18 -0.117 -1.738 -6.684 1.00 0.00 C ATOM 233 O PHE A 18 -1.068 -2.202 -7.323 1.00 0.00 O ATOM 234 CB PHE A 18 1.590 -3.571 -6.928 1.00 0.00 C ATOM 235 CG PHE A 18 2.863 -4.040 -7.579 1.00 0.00 C ATOM 236 CD1 PHE A 18 4.054 -4.053 -6.872 1.00 0.00 C ATOM 237 CD2 PHE A 18 2.864 -4.468 -8.898 1.00 0.00 C ATOM 238 CE1 PHE A 18 5.225 -4.484 -7.469 1.00 0.00 C ATOM 239 CE2 PHE A 18 4.032 -4.900 -9.499 1.00 0.00 C ATOM 240 CZ PHE A 18 5.213 -4.908 -8.783 1.00 0.00 C ATOM 0 H PHE A 18 2.745 -1.839 -5.541 1.00 0.00 H new ATOM 0 HA PHE A 18 1.464 -1.784 -8.128 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.625 -3.816 -5.866 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.751 -4.121 -7.355 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.069 -3.723 -5.844 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.943 -4.464 -9.462 1.00 0.00 H new ATOM 0 HE1 PHE A 18 6.148 -4.489 -6.908 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.021 -5.231 -10.527 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.126 -5.246 -9.250 1.00 0.00 H new ATOM 250 N GLY A 19 -0.263 -0.925 -5.625 1.00 0.00 N ATOM 251 CA GLY A 19 -1.577 -0.529 -5.136 1.00 0.00 C ATOM 252 C GLY A 19 -2.078 -1.432 -4.027 1.00 0.00 C ATOM 253 O GLY A 19 -3.227 -1.884 -4.068 1.00 0.00 O ATOM 0 H GLY A 19 0.517 -0.534 -5.097 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.532 0.498 -4.772 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.288 -0.544 -5.962 1.00 0.00 H new ATOM 257 N PHE A 20 -1.215 -1.695 -3.036 1.00 0.00 N ATOM 258 CA PHE A 20 -1.575 -2.566 -1.906 1.00 0.00 C ATOM 259 C PHE A 20 -1.083 -1.997 -0.572 1.00 0.00 C ATOM 260 O PHE A 20 -0.275 -1.065 -0.547 1.00 0.00 O ATOM 261 CB PHE A 20 -1.007 -3.979 -2.121 1.00 0.00 C ATOM 262 CG PHE A 20 -1.698 -4.751 -3.211 1.00 0.00 C ATOM 263 CD1 PHE A 20 -1.249 -4.679 -4.521 1.00 0.00 C ATOM 264 CD2 PHE A 20 -2.794 -5.549 -2.925 1.00 0.00 C ATOM 265 CE1 PHE A 20 -1.882 -5.388 -5.525 1.00 0.00 C ATOM 266 CE2 PHE A 20 -3.431 -6.261 -3.925 1.00 0.00 C ATOM 267 CZ PHE A 20 -2.974 -6.179 -5.225 1.00 0.00 C ATOM 0 H PHE A 20 -0.267 -1.320 -2.993 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.663 -2.618 -1.863 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.054 -3.902 -2.360 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -1.084 -4.537 -1.188 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.395 -4.062 -4.760 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.155 -5.616 -1.909 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.523 -5.324 -6.542 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.284 -6.880 -3.689 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.470 -6.733 -6.008 1.00 0.00 H new ATOM 277 N CYS A 21 -1.596 -2.559 0.531 1.00 0.00 N ATOM 278 CA CYS A 21 -1.219 -2.133 1.878 1.00 0.00 C ATOM 279 C CYS A 21 -0.554 -3.278 2.642 1.00 0.00 C ATOM 280 O CYS A 21 -0.835 -4.451 2.376 1.00 0.00 O ATOM 281 CB CYS A 21 -2.450 -1.645 2.644 1.00 0.00 C ATOM 282 SG CYS A 21 -3.531 -0.528 1.695 1.00 0.00 S ATOM 0 H CYS A 21 -2.279 -3.316 0.511 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.506 -1.313 1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.032 -2.510 2.962 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.121 -1.132 3.548 1.00 0.00 H new ATOM 288 N GLY A 22 0.326 -2.929 3.591 1.00 0.00 N ATOM 289 CA GLY A 22 1.021 -3.934 4.384 1.00 0.00 C ATOM 290 C GLY A 22 2.196 -3.359 5.150 1.00 0.00 C ATOM 291 O GLY A 22 2.796 -2.371 4.722 1.00 0.00 O ATOM 0 H GLY A 22 0.567 -1.965 3.822 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.320 -4.387 5.086 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.374 -4.730 3.728 1.00 0.00 H new ATOM 295 N SER A 23 2.522 -3.988 6.283 1.00 0.00 N ATOM 296 CA SER A 23 3.628 -3.548 7.129 1.00 0.00 C ATOM 297 C SER A 23 4.804 -4.519 7.036 1.00 0.00 C ATOM 298 O SER A 23 4.608 -5.733 6.934 1.00 0.00 O ATOM 299 CB SER A 23 3.164 -3.419 8.584 1.00 0.00 C ATOM 300 OG SER A 23 4.147 -2.783 9.385 1.00 0.00 O ATOM 0 H SER A 23 2.030 -4.809 6.635 1.00 0.00 H new ATOM 0 HA SER A 23 3.960 -2.572 6.775 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.236 -2.849 8.623 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.947 -4.408 8.988 1.00 0.00 H new ATOM 0 HG SER A 23 3.823 -2.713 10.307 1.00 0.00 H new ATOM 306 N GLY A 24 6.020 -3.965 7.074 1.00 0.00 N ATOM 307 CA GLY A 24 7.229 -4.775 6.998 1.00 0.00 C ATOM 308 C GLY A 24 7.825 -4.821 5.592 1.00 0.00 C ATOM 309 O GLY A 24 7.290 -4.177 4.684 1.00 0.00 O ATOM 0 H GLY A 24 6.188 -2.962 7.157 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.972 -4.377 7.689 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.002 -5.790 7.324 1.00 0.00 H new ATOM 313 N PRO A 25 8.945 -5.579 5.369 1.00 0.00 N ATOM 314 CA PRO A 25 9.592 -5.687 4.049 1.00 0.00 C ATOM 315 C PRO A 25 8.861 -6.667 3.115 1.00 0.00 C ATOM 316 O PRO A 25 9.401 -7.710 2.721 1.00 0.00 O ATOM 317 CB PRO A 25 11.019 -6.184 4.381 1.00 0.00 C ATOM 318 CG PRO A 25 11.097 -6.268 5.875 1.00 0.00 C ATOM 319 CD PRO A 25 9.683 -6.375 6.366 1.00 0.00 C ATOM 0 HA PRO A 25 9.583 -4.739 3.510 1.00 0.00 H new ATOM 0 HB2 PRO A 25 11.208 -7.156 3.926 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.771 -5.498 3.990 1.00 0.00 H new ATOM 0 HG2 PRO A 25 11.683 -7.133 6.186 1.00 0.00 H new ATOM 0 HG3 PRO A 25 11.586 -5.386 6.289 1.00 0.00 H new ATOM 0 HD2 PRO A 25 9.340 -7.409 6.396 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.570 -5.972 7.373 1.00 0.00 H new ATOM 327 N ALA A 26 7.622 -6.305 2.769 1.00 0.00 N ATOM 328 CA ALA A 26 6.778 -7.116 1.884 1.00 0.00 C ATOM 329 C ALA A 26 5.982 -6.210 0.951 1.00 0.00 C ATOM 330 O ALA A 26 5.930 -6.440 -0.261 1.00 0.00 O ATOM 331 CB ALA A 26 5.844 -8.014 2.694 1.00 0.00 C ATOM 0 H ALA A 26 7.177 -5.446 3.092 1.00 0.00 H new ATOM 0 HA ALA A 26 7.421 -7.760 1.284 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.229 -8.605 2.016 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.435 -8.681 3.322 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.201 -7.398 3.323 1.00 0.00 H new ATOM 337 N TYR A 27 5.365 -5.181 1.540 1.00 0.00 N ATOM 338 CA TYR A 27 4.585 -4.196 0.797 1.00 0.00 C ATOM 339 C TYR A 27 5.287 -2.837 0.830 1.00 0.00 C ATOM 340 O TYR A 27 4.857 -1.888 0.167 1.00 0.00 O ATOM 341 CB TYR A 27 3.174 -4.078 1.385 1.00 0.00 C ATOM 342 CG TYR A 27 2.303 -5.287 1.127 1.00 0.00 C ATOM 343 CD1 TYR A 27 2.270 -6.345 2.024 1.00 0.00 C ATOM 344 CD2 TYR A 27 1.516 -5.369 -0.016 1.00 0.00 C ATOM 345 CE1 TYR A 27 1.477 -7.453 1.792 1.00 0.00 C ATOM 346 CE2 TYR A 27 0.721 -6.473 -0.255 1.00 0.00 C ATOM 347 CZ TYR A 27 0.705 -7.512 0.651 1.00 0.00 C ATOM 348 OH TYR A 27 -0.085 -8.614 0.417 1.00 0.00 O ATOM 0 H TYR A 27 5.394 -5.011 2.545 1.00 0.00 H new ATOM 0 HA TYR A 27 4.502 -4.525 -0.239 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.251 -3.920 2.461 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.689 -3.196 0.967 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.874 -6.302 2.918 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.526 -4.557 -0.728 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.462 -8.268 2.500 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.115 -6.522 -1.147 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.566 -8.498 -0.429 1.00 0.00 H new ATOM 358 N CYS A 28 6.380 -2.763 1.606 1.00 0.00 N ATOM 359 CA CYS A 28 7.156 -1.537 1.745 1.00 0.00 C ATOM 360 C CYS A 28 8.506 -1.647 1.034 1.00 0.00 C ATOM 361 O CYS A 28 8.934 -0.705 0.360 1.00 0.00 O ATOM 362 CB CYS A 28 7.363 -1.203 3.224 1.00 0.00 C ATOM 363 SG CYS A 28 7.283 0.578 3.596 1.00 0.00 S ATOM 0 H CYS A 28 6.742 -3.548 2.147 1.00 0.00 H new ATOM 0 HA CYS A 28 6.593 -0.731 1.274 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.606 -1.722 3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.332 -1.587 3.541 1.00 0.00 H new ATOM 369 N GLY A 29 9.166 -2.803 1.190 1.00 0.00 N ATOM 370 CA GLY A 29 10.460 -3.030 0.563 1.00 0.00 C ATOM 371 C GLY A 29 10.418 -4.141 -0.468 1.00 0.00 C ATOM 372 O GLY A 29 9.883 -5.221 -0.200 1.00 0.00 O ATOM 0 H GLY A 29 8.821 -3.587 1.744 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.796 -2.109 0.087 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.194 -3.278 1.330 1.00 0.00 H new ATOM 376 N GLY A 30 10.988 -3.868 -1.647 1.00 0.00 N ATOM 377 CA GLY A 30 11.015 -4.850 -2.721 1.00 0.00 C ATOM 378 C GLY A 30 12.211 -4.677 -3.639 1.00 0.00 C ATOM 379 O GLY A 30 12.687 -5.691 -4.191 1.00 0.00 O ATOM 380 OXT GLY A 30 12.670 -3.527 -3.808 1.00 0.00 O ATOM 0 H GLY A 30 11.433 -2.979 -1.875 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.033 -5.852 -2.292 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.098 -4.769 -3.305 1.00 0.00 H new TER 384 GLY A 30