USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 146 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 ARG N :NH3+ -152:sc= -0.014 (180deg=-0.519) USER MOD Single : A 7 TYR OH : rot 180:sc= -1.15 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.117 -4.442 -12.415 1.00 0.00 N ATOM 2 CA ARG A 1 12.614 -5.652 -11.702 1.00 0.00 C ATOM 3 C ARG A 1 11.141 -5.473 -11.323 1.00 0.00 C ATOM 4 O ARG A 1 10.433 -4.674 -11.906 1.00 0.00 O ATOM 5 CB ARG A 1 13.476 -5.765 -10.442 1.00 0.00 C ATOM 6 CG ARG A 1 14.030 -7.187 -10.332 1.00 0.00 C ATOM 7 CD ARG A 1 15.122 -7.224 -9.265 1.00 0.00 C ATOM 8 NE ARG A 1 16.303 -6.585 -9.908 1.00 0.00 N ATOM 9 CZ ARG A 1 17.486 -7.123 -9.785 1.00 0.00 C ATOM 10 NH1 ARG A 1 18.117 -7.558 -10.841 1.00 0.00 N ATOM 11 NH2 ARG A 1 18.037 -7.222 -8.606 1.00 0.00 N ATOM 0 H1 ARG A 1 13.888 -4.713 -13.058 1.00 0.00 H new ATOM 0 H2 ARG A 1 12.343 -4.015 -12.963 1.00 0.00 H new ATOM 0 H3 ARG A 1 13.471 -3.753 -11.722 1.00 0.00 H new ATOM 0 HA ARG A 1 12.678 -6.546 -12.322 1.00 0.00 H new ATOM 0 HB2 ARG A 1 14.294 -5.046 -10.482 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.883 -5.524 -9.560 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.231 -7.882 -10.074 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.434 -7.507 -11.293 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.818 -6.683 -8.369 1.00 0.00 H new ATOM 0 HD3 ARG A 1 15.343 -8.247 -8.960 1.00 0.00 H new ATOM 0 HE ARG A 1 16.188 -5.726 -10.445 1.00 0.00 H new ATOM 0 HH11 ARG A 1 17.686 -7.478 -11.762 1.00 0.00 H new ATOM 0 HH12 ARG A 1 19.041 -7.978 -10.746 1.00 0.00 H new ATOM 0 HH21 ARG A 1 17.543 -6.879 -7.782 1.00 0.00 H new ATOM 0 HH22 ARG A 1 18.961 -7.642 -8.509 1.00 0.00 H new ATOM 27 N GLY A 2 10.679 -6.209 -10.348 1.00 0.00 N ATOM 28 CA GLY A 2 9.253 -6.084 -9.924 1.00 0.00 C ATOM 29 C GLY A 2 9.148 -5.039 -8.813 1.00 0.00 C ATOM 30 O GLY A 2 8.493 -4.025 -8.959 1.00 0.00 O ATOM 0 H GLY A 2 11.228 -6.892 -9.826 1.00 0.00 H new ATOM 0 HA2 GLY A 2 8.633 -5.794 -10.772 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.880 -7.046 -9.571 1.00 0.00 H new ATOM 34 N GLY A 3 9.797 -5.276 -7.706 1.00 0.00 N ATOM 35 CA GLY A 3 9.753 -4.304 -6.581 1.00 0.00 C ATOM 36 C GLY A 3 11.009 -4.442 -5.767 1.00 0.00 C ATOM 37 O GLY A 3 11.277 -5.480 -5.191 1.00 0.00 O ATOM 0 H GLY A 3 10.360 -6.109 -7.533 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.663 -3.288 -6.965 1.00 0.00 H new ATOM 0 HA3 GLY A 3 8.878 -4.489 -5.958 1.00 0.00 H new ATOM 41 N ARG A 4 11.766 -3.396 -5.670 1.00 0.00 N ATOM 42 CA ARG A 4 12.967 -3.478 -4.849 1.00 0.00 C ATOM 43 C ARG A 4 13.210 -2.143 -4.186 1.00 0.00 C ATOM 44 O ARG A 4 13.668 -1.197 -4.798 1.00 0.00 O ATOM 45 CB ARG A 4 14.139 -3.855 -5.763 1.00 0.00 C ATOM 46 CG ARG A 4 14.136 -3.018 -7.046 1.00 0.00 C ATOM 47 CD ARG A 4 13.106 -3.575 -8.024 1.00 0.00 C ATOM 48 NE ARG A 4 12.166 -2.447 -8.248 1.00 0.00 N ATOM 49 CZ ARG A 4 11.674 -2.226 -9.436 1.00 0.00 C ATOM 50 NH1 ARG A 4 10.395 -2.366 -9.648 1.00 0.00 N ATOM 51 NH2 ARG A 4 12.461 -1.858 -10.409 1.00 0.00 N ATOM 0 H ARG A 4 11.598 -2.498 -6.124 1.00 0.00 H new ATOM 0 HA ARG A 4 12.858 -4.231 -4.068 1.00 0.00 H new ATOM 0 HB2 ARG A 4 15.079 -3.707 -5.232 1.00 0.00 H new ATOM 0 HB3 ARG A 4 14.079 -4.913 -6.017 1.00 0.00 H new ATOM 0 HG2 ARG A 4 13.905 -1.979 -6.813 1.00 0.00 H new ATOM 0 HG3 ARG A 4 15.126 -3.030 -7.501 1.00 0.00 H new ATOM 0 HD2 ARG A 4 13.574 -3.894 -8.955 1.00 0.00 H new ATOM 0 HD3 ARG A 4 12.594 -4.444 -7.610 1.00 0.00 H new ATOM 0 HE ARG A 4 11.904 -1.842 -7.469 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.779 -2.648 -8.885 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.010 -2.193 -10.577 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.460 -1.743 -10.241 1.00 0.00 H new ATOM 0 HH22 ARG A 4 12.077 -1.685 -11.338 1.00 0.00 H new ATOM 65 N LEU A 5 12.921 -2.069 -2.930 1.00 0.00 N ATOM 66 CA LEU A 5 13.146 -0.810 -2.206 1.00 0.00 C ATOM 67 C LEU A 5 14.208 -1.038 -1.141 1.00 0.00 C ATOM 68 O LEU A 5 14.003 -1.746 -0.175 1.00 0.00 O ATOM 69 CB LEU A 5 11.800 -0.444 -1.568 1.00 0.00 C ATOM 70 CG LEU A 5 10.700 -0.332 -2.637 1.00 0.00 C ATOM 71 CD1 LEU A 5 11.222 0.427 -3.861 1.00 0.00 C ATOM 72 CD2 LEU A 5 10.240 -1.731 -3.061 1.00 0.00 C ATOM 0 H LEU A 5 12.537 -2.832 -2.372 1.00 0.00 H new ATOM 0 HA LEU A 5 13.493 -0.008 -2.857 1.00 0.00 H new ATOM 0 HB2 LEU A 5 11.523 -1.200 -0.833 1.00 0.00 H new ATOM 0 HB3 LEU A 5 11.891 0.502 -1.033 1.00 0.00 H new ATOM 0 HG LEU A 5 9.858 0.214 -2.213 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.432 0.498 -4.609 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.531 1.429 -3.563 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.074 -0.105 -4.283 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.461 -1.644 -3.818 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.085 -2.283 -3.472 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.846 -2.263 -2.195 1.00 0.00 H new ATOM 84 N CYS A 6 15.337 -0.439 -1.324 1.00 0.00 N ATOM 85 CA CYS A 6 16.446 -0.600 -0.336 1.00 0.00 C ATOM 86 C CYS A 6 17.274 0.670 -0.268 1.00 0.00 C ATOM 87 O CYS A 6 17.836 1.127 -1.244 1.00 0.00 O ATOM 88 CB CYS A 6 17.284 -1.776 -0.844 1.00 0.00 C ATOM 89 SG CYS A 6 17.164 -3.160 0.319 1.00 0.00 S ATOM 0 H CYS A 6 15.551 0.163 -2.119 1.00 0.00 H new ATOM 0 HA CYS A 6 16.074 -0.787 0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 6 16.935 -2.085 -1.829 1.00 0.00 H new ATOM 0 HB3 CYS A 6 18.325 -1.472 -0.956 1.00 0.00 H new ATOM 94 N TYR A 7 17.320 1.254 0.889 1.00 0.00 N ATOM 95 CA TYR A 7 18.063 2.511 1.078 1.00 0.00 C ATOM 96 C TYR A 7 18.157 2.781 2.558 1.00 0.00 C ATOM 97 O TYR A 7 17.410 2.253 3.361 1.00 0.00 O ATOM 98 CB TYR A 7 17.226 3.587 0.417 1.00 0.00 C ATOM 99 CG TYR A 7 15.845 3.167 0.495 1.00 0.00 C ATOM 100 CD1 TYR A 7 15.226 2.762 -0.655 1.00 0.00 C ATOM 101 CD2 TYR A 7 15.209 3.164 1.716 1.00 0.00 C ATOM 102 CE1 TYR A 7 13.920 2.335 -0.614 1.00 0.00 C ATOM 103 CE2 TYR A 7 13.899 2.743 1.789 1.00 0.00 C ATOM 104 CZ TYR A 7 13.233 2.321 0.617 1.00 0.00 C ATOM 105 OH TYR A 7 11.921 1.897 0.677 1.00 0.00 O ATOM 0 H TYR A 7 16.861 0.900 1.729 1.00 0.00 H new ATOM 0 HA TYR A 7 19.068 2.475 0.657 1.00 0.00 H new ATOM 0 HB2 TYR A 7 17.365 4.544 0.919 1.00 0.00 H new ATOM 0 HB3 TYR A 7 17.528 3.725 -0.621 1.00 0.00 H new ATOM 0 HD1 TYR A 7 15.762 2.778 -1.593 1.00 0.00 H new ATOM 0 HD2 TYR A 7 15.730 3.487 2.605 1.00 0.00 H new ATOM 0 HE1 TYR A 7 13.424 2.013 -1.518 1.00 0.00 H new ATOM 0 HE2 TYR A 7 13.384 2.736 2.738 1.00 0.00 H new ATOM 0 HH TYR A 7 11.602 1.950 1.602 1.00 0.00 H new ATOM 115 N CYS A 8 19.067 3.591 2.911 1.00 0.00 N ATOM 116 CA CYS A 8 19.248 3.925 4.342 1.00 0.00 C ATOM 117 C CYS A 8 19.748 5.356 4.521 1.00 0.00 C ATOM 118 O CYS A 8 20.807 5.741 4.069 1.00 0.00 O ATOM 119 CB CYS A 8 20.263 2.918 4.824 1.00 0.00 C ATOM 120 SG CYS A 8 20.214 2.821 6.631 1.00 0.00 S ATOM 0 H CYS A 8 19.714 4.054 2.272 1.00 0.00 H new ATOM 0 HA CYS A 8 18.316 3.878 4.905 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.053 1.940 4.392 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.261 3.205 4.492 1.00 0.00 H new ATOM 125 N ARG A 9 18.949 6.133 5.177 1.00 0.00 N ATOM 126 CA ARG A 9 19.254 7.562 5.436 1.00 0.00 C ATOM 127 C ARG A 9 19.078 7.855 6.928 1.00 0.00 C ATOM 128 O ARG A 9 18.129 7.399 7.530 1.00 0.00 O ATOM 129 CB ARG A 9 18.222 8.328 4.617 1.00 0.00 C ATOM 130 CG ARG A 9 18.689 8.410 3.166 1.00 0.00 C ATOM 131 CD ARG A 9 18.379 7.098 2.440 1.00 0.00 C ATOM 132 NE ARG A 9 19.697 6.632 1.920 1.00 0.00 N ATOM 133 CZ ARG A 9 19.815 6.251 0.676 1.00 0.00 C ATOM 134 NH1 ARG A 9 20.559 5.221 0.377 1.00 0.00 N ATOM 135 NH2 ARG A 9 19.196 6.905 -0.271 1.00 0.00 N ATOM 0 H ARG A 9 18.056 5.824 5.562 1.00 0.00 H new ATOM 0 HA ARG A 9 20.274 7.837 5.167 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.254 7.829 4.672 1.00 0.00 H new ATOM 0 HB3 ARG A 9 18.088 9.330 5.025 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.193 9.240 2.662 1.00 0.00 H new ATOM 0 HG3 ARG A 9 19.760 8.610 3.131 1.00 0.00 H new ATOM 0 HD2 ARG A 9 17.939 6.365 3.117 1.00 0.00 H new ATOM 0 HD3 ARG A 9 17.666 7.253 1.630 1.00 0.00 H new ATOM 0 HE ARG A 9 20.509 6.611 2.537 1.00 0.00 H new ATOM 0 HH11 ARG A 9 21.048 4.714 1.115 1.00 0.00 H new ATOM 0 HH12 ARG A 9 20.651 4.923 -0.594 1.00 0.00 H new ATOM 0 HH21 ARG A 9 18.620 7.714 -0.039 1.00 0.00 H new ATOM 0 HH22 ARG A 9 19.289 6.606 -1.242 1.00 0.00 H new ATOM 149 N PRO A 10 19.991 8.592 7.502 1.00 0.00 N ATOM 150 CA PRO A 10 19.891 8.905 8.949 1.00 0.00 C ATOM 151 C PRO A 10 18.517 9.518 9.264 1.00 0.00 C ATOM 152 O PRO A 10 18.076 9.528 10.396 1.00 0.00 O ATOM 153 CB PRO A 10 21.064 9.861 9.184 1.00 0.00 C ATOM 154 CG PRO A 10 21.367 10.405 7.827 1.00 0.00 C ATOM 155 CD PRO A 10 21.147 9.245 6.892 1.00 0.00 C ATOM 0 HA PRO A 10 19.956 8.038 9.607 1.00 0.00 H new ATOM 0 HB2 PRO A 10 20.798 10.655 9.882 1.00 0.00 H new ATOM 0 HB3 PRO A 10 21.924 9.341 9.606 1.00 0.00 H new ATOM 0 HG2 PRO A 10 20.713 11.242 7.581 1.00 0.00 H new ATOM 0 HG3 PRO A 10 22.391 10.773 7.767 1.00 0.00 H new ATOM 0 HD2 PRO A 10 20.942 9.573 5.873 1.00 0.00 H new ATOM 0 HD3 PRO A 10 22.014 8.585 6.846 1.00 0.00 H new ATOM 163 N ARG A 11 17.822 9.985 8.256 1.00 0.00 N ATOM 164 CA ARG A 11 16.457 10.546 8.469 1.00 0.00 C ATOM 165 C ARG A 11 15.442 9.404 8.554 1.00 0.00 C ATOM 166 O ARG A 11 14.403 9.511 9.176 1.00 0.00 O ATOM 167 CB ARG A 11 16.203 11.422 7.238 1.00 0.00 C ATOM 168 CG ARG A 11 17.251 12.539 7.175 1.00 0.00 C ATOM 169 CD ARG A 11 17.155 13.410 8.428 1.00 0.00 C ATOM 170 NE ARG A 11 18.370 14.268 8.389 1.00 0.00 N ATOM 171 CZ ARG A 11 18.257 15.554 8.199 1.00 0.00 C ATOM 172 NH1 ARG A 11 17.773 16.008 7.075 1.00 0.00 N ATOM 173 NH2 ARG A 11 18.627 16.386 9.133 1.00 0.00 N ATOM 0 H ARG A 11 18.146 10.001 7.289 1.00 0.00 H new ATOM 0 HA ARG A 11 16.367 11.117 9.393 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.248 10.816 6.333 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.202 11.851 7.285 1.00 0.00 H new ATOM 0 HG2 ARG A 11 18.250 12.109 7.095 1.00 0.00 H new ATOM 0 HG3 ARG A 11 17.094 13.148 6.285 1.00 0.00 H new ATOM 0 HD2 ARG A 11 16.246 14.011 8.423 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.130 12.801 9.332 1.00 0.00 H new ATOM 0 HE ARG A 11 19.293 13.850 8.511 1.00 0.00 H new ATOM 0 HH11 ARG A 11 17.483 15.357 6.345 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.685 17.013 6.927 1.00 0.00 H new ATOM 0 HH21 ARG A 11 19.005 16.031 10.012 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.539 17.391 8.985 1.00 0.00 H new ATOM 187 N PHE A 12 15.748 8.324 7.907 1.00 0.00 N ATOM 188 CA PHE A 12 14.849 7.135 7.879 1.00 0.00 C ATOM 189 C PHE A 12 15.612 6.038 7.169 1.00 0.00 C ATOM 190 O PHE A 12 16.529 6.326 6.426 1.00 0.00 O ATOM 191 CB PHE A 12 13.684 7.555 7.011 1.00 0.00 C ATOM 192 CG PHE A 12 14.287 8.020 5.724 1.00 0.00 C ATOM 193 CD1 PHE A 12 14.599 9.362 5.574 1.00 0.00 C ATOM 194 CD2 PHE A 12 14.578 7.104 4.712 1.00 0.00 C ATOM 195 CE1 PHE A 12 15.196 9.814 4.401 1.00 0.00 C ATOM 196 CE2 PHE A 12 15.176 7.547 3.533 1.00 0.00 C ATOM 197 CZ PHE A 12 15.485 8.906 3.371 1.00 0.00 C ATOM 0 H PHE A 12 16.612 8.207 7.377 1.00 0.00 H new ATOM 0 HA PHE A 12 14.525 6.798 8.864 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.999 6.723 6.845 1.00 0.00 H new ATOM 0 HB3 PHE A 12 13.110 8.351 7.485 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.378 10.059 6.369 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.341 6.058 4.841 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.436 10.860 4.284 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.401 6.844 2.745 1.00 0.00 H new ATOM 0 HZ PHE A 12 15.944 9.252 2.457 1.00 0.00 H new ATOM 207 N CYS A 13 15.274 4.804 7.321 1.00 0.00 N ATOM 208 CA CYS A 13 16.052 3.808 6.568 1.00 0.00 C ATOM 209 C CYS A 13 15.399 2.429 6.668 1.00 0.00 C ATOM 210 O CYS A 13 15.049 1.969 7.737 1.00 0.00 O ATOM 211 CB CYS A 13 17.432 3.857 7.229 1.00 0.00 C ATOM 212 SG CYS A 13 18.311 2.279 7.038 1.00 0.00 S ATOM 0 H CYS A 13 14.521 4.449 7.911 1.00 0.00 H new ATOM 0 HA CYS A 13 16.110 4.012 5.499 1.00 0.00 H new ATOM 0 HB2 CYS A 13 18.021 4.660 6.786 1.00 0.00 H new ATOM 0 HB3 CYS A 13 17.322 4.089 8.288 1.00 0.00 H new ATOM 217 N VAL A 14 15.227 1.779 5.555 1.00 0.00 N ATOM 218 CA VAL A 14 14.588 0.438 5.560 1.00 0.00 C ATOM 219 C VAL A 14 14.873 -0.286 4.239 1.00 0.00 C ATOM 220 O VAL A 14 15.148 0.325 3.221 1.00 0.00 O ATOM 221 CB VAL A 14 13.096 0.729 5.739 1.00 0.00 C ATOM 222 CG1 VAL A 14 12.252 -0.280 4.954 1.00 0.00 C ATOM 223 CG2 VAL A 14 12.740 0.640 7.223 1.00 0.00 C ATOM 0 H VAL A 14 15.504 2.122 4.635 1.00 0.00 H new ATOM 0 HA VAL A 14 14.965 -0.215 6.347 1.00 0.00 H new ATOM 0 HB VAL A 14 12.885 1.730 5.362 1.00 0.00 H new ATOM 0 HG11 VAL A 14 11.194 -0.057 5.094 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.500 -0.215 3.894 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.461 -1.287 5.314 1.00 0.00 H new ATOM 0 HG21 VAL A 14 11.678 0.847 7.355 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.964 -0.361 7.591 1.00 0.00 H new ATOM 0 HG23 VAL A 14 13.324 1.371 7.782 1.00 0.00 H new ATOM 233 N CYS A 15 14.812 -1.586 4.261 1.00 0.00 N ATOM 234 CA CYS A 15 15.074 -2.374 3.022 1.00 0.00 C ATOM 235 C CYS A 15 13.984 -3.431 2.824 1.00 0.00 C ATOM 236 O CYS A 15 13.791 -4.305 3.644 1.00 0.00 O ATOM 237 CB CYS A 15 16.428 -3.046 3.249 1.00 0.00 C ATOM 238 SG CYS A 15 17.652 -2.356 2.106 1.00 0.00 S ATOM 0 H CYS A 15 14.591 -2.142 5.087 1.00 0.00 H new ATOM 0 HA CYS A 15 15.076 -1.744 2.132 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.752 -2.894 4.279 1.00 0.00 H new ATOM 0 HB3 CYS A 15 16.341 -4.122 3.097 1.00 0.00 H new ATOM 243 N VAL A 16 13.283 -3.350 1.729 1.00 0.00 N ATOM 244 CA VAL A 16 12.201 -4.333 1.431 1.00 0.00 C ATOM 245 C VAL A 16 11.977 -4.383 -0.068 1.00 0.00 C ATOM 246 O VAL A 16 11.713 -3.382 -0.702 1.00 0.00 O ATOM 247 CB VAL A 16 10.953 -3.807 2.154 1.00 0.00 C ATOM 248 CG1 VAL A 16 9.739 -4.661 1.778 1.00 0.00 C ATOM 249 CG2 VAL A 16 11.165 -3.879 3.668 1.00 0.00 C ATOM 0 H VAL A 16 13.415 -2.633 1.015 1.00 0.00 H new ATOM 0 HA VAL A 16 12.446 -5.342 1.762 1.00 0.00 H new ATOM 0 HB VAL A 16 10.780 -2.773 1.856 1.00 0.00 H new ATOM 0 HG11 VAL A 16 8.855 -4.284 2.293 1.00 0.00 H new ATOM 0 HG12 VAL A 16 9.579 -4.612 0.701 1.00 0.00 H new ATOM 0 HG13 VAL A 16 9.917 -5.695 2.072 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.277 -3.505 4.178 1.00 0.00 H new ATOM 0 HG22 VAL A 16 11.343 -4.913 3.962 1.00 0.00 H new ATOM 0 HG23 VAL A 16 12.026 -3.270 3.944 1.00 0.00 H new ATOM 259 N GLY A 17 12.082 -5.545 -0.639 1.00 0.00 N ATOM 260 CA GLY A 17 11.876 -5.659 -2.091 1.00 0.00 C ATOM 261 C GLY A 17 11.753 -7.114 -2.449 1.00 0.00 C ATOM 262 O GLY A 17 12.727 -7.842 -2.465 1.00 0.00 O ATOM 0 H GLY A 17 12.302 -6.417 -0.158 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.977 -5.120 -2.388 1.00 0.00 H new ATOM 0 HA3 GLY A 17 12.710 -5.207 -2.627 1.00 0.00 H new ATOM 266 N ARG A 18 10.571 -7.558 -2.730 1.00 0.00 N ATOM 267 CA ARG A 18 10.422 -8.977 -3.076 1.00 0.00 C ATOM 268 C ARG A 18 9.042 -9.255 -3.687 1.00 0.00 C ATOM 269 O ARG A 18 8.388 -8.304 -4.082 1.00 0.00 O ATOM 270 CB ARG A 18 10.639 -9.715 -1.748 1.00 0.00 C ATOM 271 CG ARG A 18 9.333 -9.794 -0.948 1.00 0.00 C ATOM 272 CD ARG A 18 8.762 -8.391 -0.734 1.00 0.00 C ATOM 273 NE ARG A 18 9.875 -7.605 -0.134 1.00 0.00 N ATOM 274 CZ ARG A 18 10.365 -7.943 1.029 1.00 0.00 C ATOM 275 NH1 ARG A 18 9.589 -7.972 2.079 1.00 0.00 N ATOM 276 NH2 ARG A 18 11.628 -8.256 1.144 1.00 0.00 N ATOM 277 OXT ARG A 18 8.667 -10.415 -3.749 1.00 0.00 O ATOM 0 H ARG A 18 9.714 -7.005 -2.734 1.00 0.00 H new ATOM 0 HA ARG A 18 11.131 -9.306 -3.835 1.00 0.00 H new ATOM 0 HB2 ARG A 18 11.013 -10.720 -1.943 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.400 -9.200 -1.161 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.609 -10.413 -1.479 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.515 -10.272 0.015 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.433 -7.952 -1.676 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.896 -8.415 -0.073 1.00 0.00 H new ATOM 0 HE ARG A 18 10.256 -6.801 -0.632 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.602 -7.731 1.990 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.970 -8.236 2.988 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.235 -8.237 0.324 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.007 -8.519 2.053 1.00 0.00 H new TER 291 ARG A 18