USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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 4 LYS NZ :NH3+ -158:sc= -0.158 (180deg=-1.03!) USER MOD Single : A 19 SER OG : rot 100:sc= 1.28 USER MOD Single : A 20 THR OG1 : rot 106:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 30 N PHE A 3 23.950 5.394 2.844 1.00 0.00 N ATOM 31 CA PHE A 3 23.219 4.100 2.766 1.00 0.00 C ATOM 32 C PHE A 3 21.737 4.325 3.036 1.00 0.00 C ATOM 33 O PHE A 3 20.895 3.987 2.233 1.00 0.00 O ATOM 34 CB PHE A 3 23.828 3.213 3.851 1.00 0.00 C ATOM 35 CG PHE A 3 25.107 2.600 3.335 1.00 0.00 C ATOM 36 CD1 PHE A 3 25.052 1.520 2.444 1.00 0.00 C ATOM 37 CD2 PHE A 3 26.346 3.107 3.744 1.00 0.00 C ATOM 38 CE1 PHE A 3 26.235 0.949 1.963 1.00 0.00 C ATOM 39 CE2 PHE A 3 27.529 2.535 3.263 1.00 0.00 C ATOM 40 CZ PHE A 3 27.474 1.456 2.373 1.00 0.00 C ATOM 0 HA PHE A 3 23.306 3.642 1.781 1.00 0.00 H new ATOM 0 HB2 PHE A 3 24.029 3.801 4.747 1.00 0.00 H new ATOM 0 HB3 PHE A 3 23.124 2.430 4.134 1.00 0.00 H new ATOM 0 HD1 PHE A 3 24.096 1.128 2.129 1.00 0.00 H new ATOM 0 HD2 PHE A 3 26.389 3.939 4.431 1.00 0.00 H new ATOM 0 HE1 PHE A 3 26.193 0.117 1.275 1.00 0.00 H new ATOM 0 HE2 PHE A 3 28.485 2.926 3.579 1.00 0.00 H new ATOM 0 HZ PHE A 3 28.387 1.015 2.003 1.00 0.00 H new ATOM 50 N LYS A 4 21.409 4.895 4.161 1.00 0.00 N ATOM 51 CA LYS A 4 19.974 5.137 4.471 1.00 0.00 C ATOM 52 C LYS A 4 19.346 6.000 3.380 1.00 0.00 C ATOM 53 O LYS A 4 18.151 5.959 3.154 1.00 0.00 O ATOM 54 CB LYS A 4 19.957 5.876 5.811 1.00 0.00 C ATOM 55 CG LYS A 4 20.134 4.877 6.961 1.00 0.00 C ATOM 56 CD LYS A 4 19.267 5.309 8.149 1.00 0.00 C ATOM 57 CE LYS A 4 19.648 4.501 9.399 1.00 0.00 C ATOM 58 NZ LYS A 4 19.778 3.086 8.940 1.00 0.00 N ATOM 0 H LYS A 4 22.069 5.202 4.876 1.00 0.00 H new ATOM 0 HA LYS A 4 19.406 4.208 4.521 1.00 0.00 H new ATOM 0 HB2 LYS A 4 20.755 6.618 5.837 1.00 0.00 H new ATOM 0 HB3 LYS A 4 19.016 6.415 5.927 1.00 0.00 H new ATOM 0 HG2 LYS A 4 19.851 3.876 6.635 1.00 0.00 H new ATOM 0 HG3 LYS A 4 21.181 4.831 7.259 1.00 0.00 H new ATOM 0 HD2 LYS A 4 19.401 6.374 8.339 1.00 0.00 H new ATOM 0 HD3 LYS A 4 18.213 5.157 7.915 1.00 0.00 H new ATOM 0 HE2 LYS A 4 20.583 4.861 9.828 1.00 0.00 H new ATOM 0 HE3 LYS A 4 18.886 4.593 10.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 19.664 2.446 9.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 19.044 2.882 8.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 20.717 2.944 8.516 1.00 0.00 H new ATOM 72 N ASP A 5 20.129 6.785 2.700 1.00 0.00 N ATOM 73 CA ASP A 5 19.555 7.634 1.628 1.00 0.00 C ATOM 74 C ASP A 5 19.295 6.767 0.413 1.00 0.00 C ATOM 75 O ASP A 5 18.256 6.855 -0.210 1.00 0.00 O ATOM 76 CB ASP A 5 20.600 8.705 1.322 1.00 0.00 C ATOM 77 CG ASP A 5 20.727 9.653 2.518 1.00 0.00 C ATOM 78 OD1 ASP A 5 21.278 9.233 3.527 1.00 0.00 O ATOM 79 OD2 ASP A 5 20.261 10.777 2.416 1.00 0.00 O ATOM 0 H ASP A 5 21.135 6.875 2.840 1.00 0.00 H new ATOM 0 HA ASP A 5 18.613 8.098 1.921 1.00 0.00 H new ATOM 0 HB2 ASP A 5 21.562 8.239 1.110 1.00 0.00 H new ATOM 0 HB3 ASP A 5 20.313 9.263 0.431 1.00 0.00 H new ATOM 85 N ILE A 6 20.213 5.906 0.087 1.00 0.00 N ATOM 86 CA ILE A 6 19.988 5.012 -1.073 1.00 0.00 C ATOM 87 C ILE A 6 18.825 4.089 -0.732 1.00 0.00 C ATOM 88 O ILE A 6 17.943 3.858 -1.536 1.00 0.00 O ATOM 89 CB ILE A 6 21.288 4.222 -1.247 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.462 5.194 -1.385 1.00 0.00 C ATOM 91 CG2 ILE A 6 21.204 3.359 -2.509 1.00 0.00 C ATOM 92 CD1 ILE A 6 23.178 4.939 -2.713 1.00 0.00 C ATOM 0 H ILE A 6 21.103 5.784 0.571 1.00 0.00 H new ATOM 0 HA ILE A 6 19.744 5.545 -1.992 1.00 0.00 H new ATOM 0 HB ILE A 6 21.437 3.583 -0.376 1.00 0.00 H new ATOM 0 HG12 ILE A 6 22.104 6.223 -1.344 1.00 0.00 H new ATOM 0 HG13 ILE A 6 23.156 5.064 -0.554 1.00 0.00 H new ATOM 0 HG21 ILE A 6 22.131 2.799 -2.629 1.00 0.00 H new ATOM 0 HG22 ILE A 6 20.369 2.664 -2.420 1.00 0.00 H new ATOM 0 HG23 ILE A 6 21.052 3.999 -3.378 1.00 0.00 H new ATOM 0 HD11 ILE A 6 24.015 5.630 -2.814 1.00 0.00 H new ATOM 0 HD12 ILE A 6 23.549 3.914 -2.735 1.00 0.00 H new ATOM 0 HD13 ILE A 6 22.481 5.091 -3.537 1.00 0.00 H new ATOM 104 N ILE A 7 18.807 3.575 0.467 1.00 0.00 N ATOM 105 CA ILE A 7 17.689 2.688 0.869 1.00 0.00 C ATOM 106 C ILE A 7 16.379 3.445 0.681 1.00 0.00 C ATOM 107 O ILE A 7 15.409 2.907 0.191 1.00 0.00 O ATOM 108 CB ILE A 7 17.934 2.369 2.345 1.00 0.00 C ATOM 109 CG1 ILE A 7 19.184 1.495 2.477 1.00 0.00 C ATOM 110 CG2 ILE A 7 16.733 1.615 2.920 1.00 0.00 C ATOM 111 CD1 ILE A 7 19.324 1.027 3.926 1.00 0.00 C ATOM 0 H ILE A 7 19.518 3.733 1.181 1.00 0.00 H new ATOM 0 HA ILE A 7 17.632 1.773 0.280 1.00 0.00 H new ATOM 0 HB ILE A 7 18.074 3.301 2.893 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.112 0.635 1.811 1.00 0.00 H new ATOM 0 HG13 ILE A 7 20.068 2.058 2.178 1.00 0.00 H new ATOM 0 HG21 ILE A 7 16.914 1.391 3.971 1.00 0.00 H new ATOM 0 HG22 ILE A 7 15.839 2.232 2.829 1.00 0.00 H new ATOM 0 HG23 ILE A 7 16.590 0.685 2.370 1.00 0.00 H new ATOM 0 HD11 ILE A 7 20.213 0.404 4.023 1.00 0.00 H new ATOM 0 HD12 ILE A 7 19.415 1.893 4.581 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.444 0.449 4.208 1.00 0.00 H new ATOM 123 N ARG A 8 16.346 4.696 1.051 1.00 0.00 N ATOM 124 CA ARG A 8 15.097 5.478 0.867 1.00 0.00 C ATOM 125 C ARG A 8 14.748 5.495 -0.616 1.00 0.00 C ATOM 126 O ARG A 8 13.616 5.280 -1.001 1.00 0.00 O ATOM 127 CB ARG A 8 15.412 6.893 1.359 1.00 0.00 C ATOM 128 CG ARG A 8 14.786 7.106 2.741 1.00 0.00 C ATOM 129 CD ARG A 8 15.300 8.418 3.344 1.00 0.00 C ATOM 130 NE ARG A 8 16.781 8.306 3.309 1.00 0.00 N ATOM 131 CZ ARG A 8 17.515 9.394 3.235 1.00 0.00 C ATOM 132 NH1 ARG A 8 17.586 10.054 2.095 1.00 0.00 N ATOM 133 NH2 ARG A 8 18.165 9.822 4.299 1.00 0.00 N ATOM 0 H ARG A 8 17.125 5.205 1.469 1.00 0.00 H new ATOM 0 HA ARG A 8 14.253 5.056 1.412 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.491 7.040 1.410 1.00 0.00 H new ATOM 0 HB3 ARG A 8 15.024 7.629 0.655 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.699 7.134 2.658 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.035 6.271 3.396 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.956 9.278 2.769 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.939 8.551 4.364 1.00 0.00 H new ATOM 0 HE ARG A 8 17.226 7.389 3.342 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.074 9.719 1.279 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.153 10.899 2.029 1.00 0.00 H new ATOM 0 HH21 ARG A 8 18.098 9.309 5.178 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.735 10.666 4.243 1.00 0.00 H new ATOM 147 N ALA A 9 15.717 5.738 -1.453 1.00 0.00 N ATOM 148 CA ALA A 9 15.439 5.752 -2.912 1.00 0.00 C ATOM 149 C ALA A 9 14.920 4.387 -3.328 1.00 0.00 C ATOM 150 O ALA A 9 13.947 4.271 -4.045 1.00 0.00 O ATOM 151 CB ALA A 9 16.778 6.035 -3.593 1.00 0.00 C ATOM 0 H ALA A 9 16.684 5.926 -1.190 1.00 0.00 H new ATOM 0 HA ALA A 9 14.694 6.499 -3.184 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.639 6.058 -4.674 1.00 0.00 H new ATOM 0 HB2 ALA A 9 17.161 6.998 -3.256 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.490 5.251 -3.335 1.00 0.00 H new ATOM 157 N ILE A 10 15.554 3.350 -2.872 1.00 0.00 N ATOM 158 CA ILE A 10 15.086 1.990 -3.234 1.00 0.00 C ATOM 159 C ILE A 10 13.677 1.793 -2.683 1.00 0.00 C ATOM 160 O ILE A 10 12.808 1.252 -3.337 1.00 0.00 O ATOM 161 CB ILE A 10 16.072 1.023 -2.573 1.00 0.00 C ATOM 162 CG1 ILE A 10 17.502 1.391 -2.976 1.00 0.00 C ATOM 163 CG2 ILE A 10 15.781 -0.408 -3.031 1.00 0.00 C ATOM 164 CD1 ILE A 10 18.143 0.211 -3.708 1.00 0.00 C ATOM 0 H ILE A 10 16.374 3.384 -2.266 1.00 0.00 H new ATOM 0 HA ILE A 10 15.049 1.828 -4.311 1.00 0.00 H new ATOM 0 HB ILE A 10 15.963 1.092 -1.491 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.495 2.272 -3.618 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.087 1.646 -2.092 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.486 -1.092 -2.558 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.764 -0.681 -2.748 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.886 -0.472 -4.114 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.162 0.471 -3.996 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.163 -0.658 -3.050 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.562 -0.022 -4.600 1.00 0.00 H new ATOM 176 N ARG A 11 13.439 2.241 -1.489 1.00 0.00 N ATOM 177 CA ARG A 11 12.084 2.090 -0.905 1.00 0.00 C ATOM 178 C ARG A 11 11.083 2.890 -1.730 1.00 0.00 C ATOM 179 O ARG A 11 9.901 2.608 -1.723 1.00 0.00 O ATOM 180 CB ARG A 11 12.176 2.657 0.513 1.00 0.00 C ATOM 181 CG ARG A 11 11.736 1.590 1.519 1.00 0.00 C ATOM 182 CD ARG A 11 10.255 1.253 1.301 1.00 0.00 C ATOM 183 NE ARG A 11 9.527 2.540 1.478 1.00 0.00 N ATOM 184 CZ ARG A 11 8.258 2.611 1.144 1.00 0.00 C ATOM 185 NH1 ARG A 11 7.922 2.603 -0.132 1.00 0.00 N ATOM 186 NH2 ARG A 11 7.333 2.671 2.086 1.00 0.00 N ATOM 0 H ARG A 11 14.123 2.705 -0.891 1.00 0.00 H new ATOM 0 HA ARG A 11 11.754 1.051 -0.896 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.198 2.972 0.725 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.545 3.541 0.604 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.344 0.693 1.402 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.891 1.949 2.536 1.00 0.00 H new ATOM 0 HD2 ARG A 11 10.088 0.841 0.306 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.912 0.506 2.017 1.00 0.00 H new ATOM 0 HE ARG A 11 10.008 3.357 1.854 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.645 2.542 -0.849 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.940 2.658 -0.401 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.605 2.662 3.069 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.347 2.726 1.830 1.00 0.00 H new ATOM 200 N ARG A 12 11.534 3.890 -2.434 1.00 0.00 N ATOM 201 CA ARG A 12 10.595 4.699 -3.251 1.00 0.00 C ATOM 202 C ARG A 12 10.544 4.161 -4.674 1.00 0.00 C ATOM 203 O ARG A 12 9.542 4.286 -5.352 1.00 0.00 O ATOM 204 CB ARG A 12 11.157 6.120 -3.242 1.00 0.00 C ATOM 205 CG ARG A 12 10.438 6.956 -2.181 1.00 0.00 C ATOM 206 CD ARG A 12 9.476 7.935 -2.865 1.00 0.00 C ATOM 207 NE ARG A 12 8.724 7.120 -3.861 1.00 0.00 N ATOM 208 CZ ARG A 12 8.617 7.542 -5.103 1.00 0.00 C ATOM 209 NH1 ARG A 12 8.222 8.781 -5.338 1.00 0.00 N ATOM 210 NH2 ARG A 12 8.902 6.726 -6.102 1.00 0.00 N ATOM 0 H ARG A 12 12.511 4.180 -2.477 1.00 0.00 H new ATOM 0 HA ARG A 12 9.581 4.666 -2.854 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.227 6.096 -3.036 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.032 6.576 -4.224 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.888 6.305 -1.501 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.165 7.503 -1.581 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.801 8.392 -2.142 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.020 8.745 -3.351 1.00 0.00 H new ATOM 0 HE ARG A 12 8.294 6.238 -3.581 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.003 9.403 -4.560 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.137 9.116 -6.298 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.204 5.771 -5.910 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.820 7.051 -7.065 1.00 0.00 H new ATOM 224 N ILE A 13 11.599 3.575 -5.144 1.00 0.00 N ATOM 225 CA ILE A 13 11.570 3.040 -6.524 1.00 0.00 C ATOM 226 C ILE A 13 10.949 1.649 -6.494 1.00 0.00 C ATOM 227 O ILE A 13 10.314 1.218 -7.434 1.00 0.00 O ATOM 228 CB ILE A 13 13.034 2.999 -6.974 1.00 0.00 C ATOM 229 CG1 ILE A 13 13.101 2.823 -8.491 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.763 1.837 -6.302 1.00 0.00 C ATOM 231 CD1 ILE A 13 13.478 1.377 -8.817 1.00 0.00 C ATOM 0 H ILE A 13 12.475 3.443 -4.638 1.00 0.00 H new ATOM 0 HA ILE A 13 10.977 3.644 -7.211 1.00 0.00 H new ATOM 0 HB ILE A 13 13.513 3.936 -6.689 1.00 0.00 H new ATOM 0 HG12 ILE A 13 12.139 3.070 -8.940 1.00 0.00 H new ATOM 0 HG13 ILE A 13 13.836 3.507 -8.916 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.802 1.820 -6.631 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.727 1.962 -5.220 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.281 0.898 -6.575 1.00 0.00 H new ATOM 0 HD11 ILE A 13 13.526 1.249 -9.898 1.00 0.00 H new ATOM 0 HD12 ILE A 13 14.450 1.147 -8.380 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.727 0.703 -8.405 1.00 0.00 H new ATOM 243 N ALA A 14 11.119 0.942 -5.415 1.00 0.00 N ATOM 244 CA ALA A 14 10.533 -0.415 -5.332 1.00 0.00 C ATOM 245 C ALA A 14 9.113 -0.352 -4.786 1.00 0.00 C ATOM 246 O ALA A 14 8.509 -1.371 -4.565 1.00 0.00 O ATOM 247 CB ALA A 14 11.418 -1.198 -4.363 1.00 0.00 C ATOM 0 H ALA A 14 11.637 1.246 -4.591 1.00 0.00 H new ATOM 0 HA ALA A 14 10.489 -0.883 -6.315 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.035 -2.213 -4.259 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.437 -1.232 -4.748 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.414 -0.708 -3.390 1.00 0.00 H new ATOM 253 N VAL A 15 8.568 0.817 -4.556 1.00 0.00 N ATOM 254 CA VAL A 15 7.181 0.870 -4.020 1.00 0.00 C ATOM 255 C VAL A 15 6.262 -0.060 -4.826 1.00 0.00 C ATOM 256 O VAL A 15 5.537 -0.845 -4.252 1.00 0.00 O ATOM 257 CB VAL A 15 6.730 2.329 -4.157 1.00 0.00 C ATOM 258 CG1 VAL A 15 5.323 2.484 -3.581 1.00 0.00 C ATOM 259 CG2 VAL A 15 7.682 3.247 -3.392 1.00 0.00 C ATOM 0 H VAL A 15 9.017 1.719 -4.714 1.00 0.00 H new ATOM 0 HA VAL A 15 7.139 0.539 -2.982 1.00 0.00 H new ATOM 0 HB VAL A 15 6.734 2.601 -5.212 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.002 3.521 -3.678 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.634 1.838 -4.125 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.328 2.203 -2.528 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.353 4.281 -3.496 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.684 2.971 -2.337 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.689 3.145 -3.796 1.00 0.00 H new ATOM 269 N PRO A 16 6.306 0.044 -6.131 1.00 0.00 N ATOM 270 CA PRO A 16 5.438 -0.821 -6.960 1.00 0.00 C ATOM 271 C PRO A 16 5.918 -2.268 -6.898 1.00 0.00 C ATOM 272 O PRO A 16 5.131 -3.191 -6.857 1.00 0.00 O ATOM 273 CB PRO A 16 5.583 -0.247 -8.367 1.00 0.00 C ATOM 274 CG PRO A 16 6.903 0.458 -8.365 1.00 0.00 C ATOM 275 CD PRO A 16 7.140 0.940 -6.955 1.00 0.00 C ATOM 0 HA PRO A 16 4.401 -0.834 -6.626 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.558 -1.036 -9.119 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.769 0.440 -8.598 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.700 -0.214 -8.683 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.895 1.295 -9.063 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.193 0.871 -6.681 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.847 1.983 -6.834 1.00 0.00 H new ATOM 283 N VAL A 17 7.197 -2.481 -6.884 1.00 0.00 N ATOM 284 CA VAL A 17 7.698 -3.874 -6.818 1.00 0.00 C ATOM 285 C VAL A 17 7.261 -4.496 -5.494 1.00 0.00 C ATOM 286 O VAL A 17 6.800 -5.615 -5.445 1.00 0.00 O ATOM 287 CB VAL A 17 9.224 -3.763 -6.895 1.00 0.00 C ATOM 288 CG1 VAL A 17 9.829 -5.146 -7.144 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.614 -2.829 -8.045 1.00 0.00 C ATOM 0 H VAL A 17 7.914 -1.756 -6.915 1.00 0.00 H new ATOM 0 HA VAL A 17 7.312 -4.503 -7.620 1.00 0.00 H new ATOM 0 HB VAL A 17 9.601 -3.363 -5.954 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.915 -5.064 -7.198 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.556 -5.815 -6.328 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.448 -5.546 -8.084 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.700 -2.751 -8.098 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.232 -3.229 -8.984 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.188 -1.841 -7.872 1.00 0.00 H new ATOM 299 N VAL A 18 7.396 -3.775 -4.424 1.00 0.00 N ATOM 300 CA VAL A 18 6.990 -4.314 -3.106 1.00 0.00 C ATOM 301 C VAL A 18 5.503 -4.668 -3.128 1.00 0.00 C ATOM 302 O VAL A 18 5.113 -5.751 -2.750 1.00 0.00 O ATOM 303 CB VAL A 18 7.273 -3.178 -2.119 1.00 0.00 C ATOM 304 CG1 VAL A 18 6.882 -3.606 -0.706 1.00 0.00 C ATOM 305 CG2 VAL A 18 8.767 -2.840 -2.144 1.00 0.00 C ATOM 0 H VAL A 18 7.773 -2.828 -4.406 1.00 0.00 H new ATOM 0 HA VAL A 18 7.525 -5.224 -2.835 1.00 0.00 H new ATOM 0 HB VAL A 18 6.690 -2.303 -2.407 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.086 -2.793 -0.010 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.819 -3.848 -0.680 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.461 -4.484 -0.418 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.969 -2.031 -1.442 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.344 -3.720 -1.860 1.00 0.00 H new ATOM 0 HG23 VAL A 18 9.053 -2.528 -3.148 1.00 0.00 H new ATOM 315 N SER A 19 4.673 -3.768 -3.562 1.00 0.00 N ATOM 316 CA SER A 19 3.215 -4.061 -3.595 1.00 0.00 C ATOM 317 C SER A 19 2.916 -5.276 -4.481 1.00 0.00 C ATOM 318 O SER A 19 1.937 -5.967 -4.288 1.00 0.00 O ATOM 319 CB SER A 19 2.591 -2.799 -4.178 1.00 0.00 C ATOM 320 OG SER A 19 3.183 -1.657 -3.563 1.00 0.00 O ATOM 0 H SER A 19 4.939 -2.842 -3.896 1.00 0.00 H new ATOM 0 HA SER A 19 2.820 -4.306 -2.609 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.745 -2.767 -5.257 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.514 -2.800 -4.010 1.00 0.00 H new ATOM 0 HG SER A 19 3.865 -1.281 -4.158 1.00 0.00 H new ATOM 326 N THR A 20 3.731 -5.541 -5.457 1.00 0.00 N ATOM 327 CA THR A 20 3.454 -6.702 -6.338 1.00 0.00 C ATOM 328 C THR A 20 4.220 -7.946 -5.863 1.00 0.00 C ATOM 329 O THR A 20 3.821 -9.064 -6.123 1.00 0.00 O ATOM 330 CB THR A 20 3.928 -6.248 -7.719 1.00 0.00 C ATOM 331 OG1 THR A 20 3.592 -4.875 -7.900 1.00 0.00 O ATOM 332 CG2 THR A 20 3.246 -7.089 -8.801 1.00 0.00 C ATOM 0 H THR A 20 4.571 -5.008 -5.682 1.00 0.00 H new ATOM 0 HA THR A 20 2.402 -6.987 -6.338 1.00 0.00 H new ATOM 0 HB THR A 20 5.008 -6.376 -7.795 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.401 -4.327 -7.824 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.586 -6.763 -9.784 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.500 -8.139 -8.659 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.165 -6.965 -8.731 1.00 0.00 H new ATOM 340 N LEU A 21 5.315 -7.774 -5.181 1.00 0.00 N ATOM 341 CA LEU A 21 6.080 -8.965 -4.717 1.00 0.00 C ATOM 342 C LEU A 21 5.620 -9.367 -3.320 1.00 0.00 C ATOM 343 O LEU A 21 5.657 -10.524 -2.954 1.00 0.00 O ATOM 344 CB LEU A 21 7.548 -8.535 -4.691 1.00 0.00 C ATOM 345 CG LEU A 21 8.224 -8.927 -6.010 1.00 0.00 C ATOM 346 CD1 LEU A 21 8.139 -10.443 -6.201 1.00 0.00 C ATOM 347 CD2 LEU A 21 7.520 -8.231 -7.179 1.00 0.00 C ATOM 0 H LEU A 21 5.712 -6.870 -4.926 1.00 0.00 H new ATOM 0 HA LEU A 21 5.928 -9.824 -5.371 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.619 -7.458 -4.541 1.00 0.00 H new ATOM 0 HB3 LEU A 21 8.061 -9.008 -3.854 1.00 0.00 H new ATOM 0 HG LEU A 21 9.269 -8.620 -5.980 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.620 -10.719 -7.139 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.643 -10.943 -5.374 1.00 0.00 H new ATOM 0 HD13 LEU A 21 7.093 -10.748 -6.226 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.004 -8.512 -8.114 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.473 -8.534 -7.206 1.00 0.00 H new ATOM 0 HD23 LEU A 21 7.581 -7.150 -7.049 1.00 0.00 H new ATOM 359 N PHE A 22 5.187 -8.430 -2.535 1.00 0.00 N ATOM 360 CA PHE A 22 4.726 -8.771 -1.173 1.00 0.00 C ATOM 361 C PHE A 22 3.226 -9.001 -1.211 1.00 0.00 C ATOM 362 O PHE A 22 2.464 -8.076 -1.379 1.00 0.00 O ATOM 363 CB PHE A 22 5.053 -7.560 -0.303 1.00 0.00 C ATOM 364 CG PHE A 22 6.541 -7.504 -0.047 1.00 0.00 C ATOM 365 CD1 PHE A 22 7.419 -7.148 -1.080 1.00 0.00 C ATOM 366 CD2 PHE A 22 7.045 -7.809 1.224 1.00 0.00 C ATOM 367 CE1 PHE A 22 8.796 -7.098 -0.842 1.00 0.00 C ATOM 368 CE2 PHE A 22 8.423 -7.758 1.461 1.00 0.00 C ATOM 369 CZ PHE A 22 9.299 -7.402 0.429 1.00 0.00 C ATOM 0 H PHE A 22 5.133 -7.441 -2.780 1.00 0.00 H new ATOM 0 HA PHE A 22 5.203 -9.671 -0.784 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.725 -6.646 -0.797 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.514 -7.623 0.642 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.032 -6.912 -2.060 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.370 -8.084 2.021 1.00 0.00 H new ATOM 0 HE1 PHE A 22 9.472 -6.825 -1.639 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.811 -7.994 2.441 1.00 0.00 H new ATOM 0 HZ PHE A 22 10.362 -7.362 0.613 1.00 0.00 H new