USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 157 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 Set 1.1: A 3 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 6 HIS : no HD1:sc= -2.24 X(o=-2.2,f=-1.8) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0324 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N THR A 3 -6.178 -4.675 -3.009 1.00 0.00 N ATOM 29 CA THR A 3 -5.758 -3.307 -3.279 1.00 0.00 C ATOM 30 C THR A 3 -6.383 -2.324 -2.293 1.00 0.00 C ATOM 31 O THR A 3 -5.704 -1.400 -1.848 1.00 0.00 O ATOM 32 CB THR A 3 -6.122 -2.967 -4.736 1.00 0.00 C ATOM 33 OG1 THR A 3 -5.549 -1.723 -5.083 1.00 0.00 O ATOM 34 CG2 THR A 3 -7.636 -2.868 -4.978 1.00 0.00 C ATOM 0 HA THR A 3 -4.679 -3.221 -3.147 1.00 0.00 H new ATOM 0 HB THR A 3 -5.735 -3.782 -5.348 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.778 -1.505 -6.011 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.822 -2.626 -6.024 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.106 -3.821 -4.737 1.00 0.00 H new ATOM 0 HG23 THR A 3 -8.055 -2.086 -4.345 1.00 0.00 H new ATOM 42 N THR A 4 -7.650 -2.535 -1.916 1.00 0.00 N ATOM 43 CA THR A 4 -8.301 -1.762 -0.868 1.00 0.00 C ATOM 44 C THR A 4 -7.506 -1.923 0.430 1.00 0.00 C ATOM 45 O THR A 4 -7.428 -0.998 1.236 1.00 0.00 O ATOM 46 CB THR A 4 -9.747 -2.251 -0.684 1.00 0.00 C ATOM 47 OG1 THR A 4 -10.332 -2.531 -1.942 1.00 0.00 O ATOM 48 CG2 THR A 4 -10.588 -1.181 0.019 1.00 0.00 C ATOM 0 H THR A 4 -8.247 -3.249 -2.333 1.00 0.00 H new ATOM 0 HA THR A 4 -8.330 -0.707 -1.142 1.00 0.00 H new ATOM 0 HB THR A 4 -9.723 -3.156 -0.077 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.252 -2.843 -1.813 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.609 -1.543 0.141 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.159 -0.966 0.998 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.595 -0.271 -0.581 1.00 0.00 H new ATOM 56 N PHE A 5 -6.891 -3.100 0.601 1.00 0.00 N ATOM 57 CA PHE A 5 -6.008 -3.398 1.708 1.00 0.00 C ATOM 58 C PHE A 5 -4.822 -2.449 1.759 1.00 0.00 C ATOM 59 O PHE A 5 -4.584 -1.835 2.799 1.00 0.00 O ATOM 60 CB PHE A 5 -5.584 -4.873 1.615 1.00 0.00 C ATOM 61 CG PHE A 5 -4.385 -5.143 2.499 1.00 0.00 C ATOM 62 CD1 PHE A 5 -4.513 -4.878 3.875 1.00 0.00 C ATOM 63 CD2 PHE A 5 -3.106 -5.142 1.911 1.00 0.00 C ATOM 64 CE1 PHE A 5 -3.389 -4.536 4.640 1.00 0.00 C ATOM 65 CE2 PHE A 5 -1.980 -4.811 2.678 1.00 0.00 C ATOM 66 CZ PHE A 5 -2.117 -4.503 4.042 1.00 0.00 C ATOM 0 H PHE A 5 -7.003 -3.880 -0.046 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.537 -3.245 2.648 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.413 -5.514 1.913 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.344 -5.123 0.582 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.484 -4.938 4.345 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.992 -5.397 0.868 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.500 -4.298 5.688 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.003 -4.793 2.218 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.249 -4.242 4.629 1.00 0.00 H new ATOM 76 N HIS A 6 -4.066 -2.340 0.671 1.00 0.00 N ATOM 77 CA HIS A 6 -2.755 -1.707 0.807 1.00 0.00 C ATOM 78 C HIS A 6 -2.843 -0.187 0.953 1.00 0.00 C ATOM 79 O HIS A 6 -1.999 0.441 1.587 1.00 0.00 O ATOM 80 CB HIS A 6 -1.827 -2.099 -0.343 1.00 0.00 C ATOM 81 CG HIS A 6 -2.343 -1.815 -1.724 1.00 0.00 C ATOM 82 ND1 HIS A 6 -2.214 -2.736 -2.763 1.00 0.00 N ATOM 83 CD2 HIS A 6 -2.732 -0.618 -2.246 1.00 0.00 C ATOM 84 CE1 HIS A 6 -2.570 -2.063 -3.862 1.00 0.00 C ATOM 85 NE2 HIS A 6 -2.942 -0.801 -3.596 1.00 0.00 N ATOM 0 H HIS A 6 -4.316 -2.660 -0.265 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.325 -2.084 1.735 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.879 -1.576 -0.215 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -1.615 -3.166 -0.267 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -2.854 0.306 -1.701 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -2.559 -2.488 -4.855 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -3.306 -0.116 -4.258 1.00 0.00 H new ATOM 94 N GLN A 7 -3.949 0.353 0.473 1.00 0.00 N ATOM 95 CA GLN A 7 -4.501 1.680 0.583 1.00 0.00 C ATOM 96 C GLN A 7 -4.539 2.153 2.058 1.00 0.00 C ATOM 97 O GLN A 7 -4.956 3.269 2.338 1.00 0.00 O ATOM 98 CB GLN A 7 -5.951 1.624 -0.008 1.00 0.00 C ATOM 99 CG GLN A 7 -6.223 2.918 -0.684 1.00 0.00 C ATOM 100 CD GLN A 7 -7.662 3.064 -1.167 1.00 0.00 C ATOM 101 OE1 GLN A 7 -8.402 3.912 -0.675 1.00 0.00 O ATOM 102 NE2 GLN A 7 -8.062 2.242 -2.137 1.00 0.00 N ATOM 0 H GLN A 7 -4.571 -0.228 -0.089 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.881 2.392 0.038 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.043 0.799 -0.714 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.679 1.448 0.784 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.995 3.732 0.004 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.550 3.022 -1.535 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.416 1.551 -2.519 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.014 2.304 -2.498 1.00 0.00 H new ATOM 111 N ALA A 8 -4.305 1.263 3.027 1.00 0.00 N ATOM 112 CA ALA A 8 -4.333 1.521 4.453 1.00 0.00 C ATOM 113 C ALA A 8 -3.037 1.428 5.209 1.00 0.00 C ATOM 114 O ALA A 8 -3.116 1.235 6.423 1.00 0.00 O ATOM 115 CB ALA A 8 -5.290 0.482 5.026 1.00 0.00 C ATOM 0 H ALA A 8 -4.079 0.291 2.816 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.621 2.566 4.572 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.365 0.612 6.106 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.275 0.607 4.576 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.915 -0.518 4.807 1.00 0.00 H new ATOM 121 N LEU A 9 -1.870 1.479 4.574 1.00 0.00 N ATOM 122 CA LEU A 9 -0.714 0.998 5.299 1.00 0.00 C ATOM 123 C LEU A 9 -0.425 1.918 6.468 1.00 0.00 C ATOM 124 O LEU A 9 -0.347 1.511 7.625 1.00 0.00 O ATOM 125 CB LEU A 9 0.447 0.841 4.307 1.00 0.00 C ATOM 126 CG LEU A 9 0.794 -0.607 3.901 1.00 0.00 C ATOM 127 CD1 LEU A 9 -0.317 -1.638 3.986 1.00 0.00 C ATOM 128 CD2 LEU A 9 1.154 -0.614 2.423 1.00 0.00 C ATOM 0 H LEU A 9 -1.708 1.823 3.627 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.888 0.016 5.740 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.207 1.404 3.405 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.336 1.299 4.742 1.00 0.00 H new ATOM 0 HG LEU A 9 1.575 -0.883 4.609 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.064 -2.610 3.673 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.675 -1.703 5.013 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.138 -1.343 3.333 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.403 -1.629 2.114 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.306 -0.255 1.840 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.012 0.037 2.254 1.00 0.00 H new ATOM 140 N LEU A 10 -0.379 3.174 6.088 1.00 0.00 N ATOM 141 CA LEU A 10 -0.399 4.376 6.901 1.00 0.00 C ATOM 142 C LEU A 10 -1.213 5.492 6.235 1.00 0.00 C ATOM 143 O LEU A 10 -1.243 6.606 6.753 1.00 0.00 O ATOM 144 CB LEU A 10 1.046 4.864 7.099 1.00 0.00 C ATOM 145 CG LEU A 10 1.992 3.785 7.648 1.00 0.00 C ATOM 146 CD1 LEU A 10 3.441 4.278 7.568 1.00 0.00 C ATOM 147 CD2 LEU A 10 1.675 3.477 9.119 1.00 0.00 C ATOM 0 H LEU A 10 -0.320 3.407 5.097 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.865 4.137 7.857 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.433 5.223 6.145 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.043 5.714 7.782 1.00 0.00 H new ATOM 0 HG LEU A 10 1.857 2.885 7.049 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.109 3.510 7.958 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.697 4.488 6.530 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.549 5.187 8.159 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.358 2.710 9.485 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.793 4.383 9.714 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.649 3.119 9.203 1.00 0.00 H new ATOM 159 N ASP A 11 -1.848 5.201 5.091 1.00 0.00 N ATOM 160 CA ASP A 11 -2.364 6.235 4.169 1.00 0.00 C ATOM 161 C ASP A 11 -2.938 5.591 2.891 1.00 0.00 C ATOM 162 O ASP A 11 -2.539 4.480 2.553 1.00 0.00 O ATOM 163 CB ASP A 11 -1.219 7.171 3.759 1.00 0.00 C ATOM 164 CG ASP A 11 -1.653 8.430 3.019 1.00 0.00 C ATOM 165 OD1 ASP A 11 -2.013 9.414 3.661 1.00 0.00 O ATOM 166 OD2 ASP A 11 -1.580 8.380 1.658 1.00 0.00 O ATOM 0 H ASP A 11 -2.020 4.247 4.775 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.151 6.787 4.683 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.671 7.464 4.654 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.525 6.617 3.127 1.00 0.00 H new ATOM 172 N PRO A 12 -3.815 6.283 2.139 1.00 0.00 N ATOM 173 CA PRO A 12 -4.263 5.879 0.806 1.00 0.00 C ATOM 174 C PRO A 12 -3.212 5.515 -0.205 1.00 0.00 C ATOM 175 O PRO A 12 -3.476 4.560 -0.939 1.00 0.00 O ATOM 176 CB PRO A 12 -5.144 7.033 0.330 1.00 0.00 C ATOM 177 CG PRO A 12 -5.804 7.499 1.620 1.00 0.00 C ATOM 178 CD PRO A 12 -4.694 7.330 2.653 1.00 0.00 C ATOM 0 HA PRO A 12 -4.782 4.924 0.894 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.558 7.826 -0.135 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.878 6.706 -0.406 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.138 8.534 1.552 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.679 6.898 1.866 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.148 8.263 2.793 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.105 7.052 3.624 1.00 0.00 H new ATOM 186 N ARG A 13 -2.057 6.175 -0.302 1.00 0.00 N ATOM 187 CA ARG A 13 -1.089 5.504 -1.147 1.00 0.00 C ATOM 188 C ARG A 13 0.352 5.808 -0.748 1.00 0.00 C ATOM 189 O ARG A 13 1.249 5.987 -1.569 1.00 0.00 O ATOM 190 CB ARG A 13 -1.404 5.777 -2.637 1.00 0.00 C ATOM 191 CG ARG A 13 -2.637 6.650 -2.943 1.00 0.00 C ATOM 192 CD ARG A 13 -2.600 7.160 -4.388 1.00 0.00 C ATOM 193 NE ARG A 13 -1.518 8.125 -4.591 1.00 0.00 N ATOM 194 CZ ARG A 13 -1.095 8.519 -5.801 1.00 0.00 C ATOM 195 NH1 ARG A 13 -1.760 8.178 -6.915 1.00 0.00 N ATOM 196 NH2 ARG A 13 0.016 9.251 -5.894 1.00 0.00 N ATOM 0 H ARG A 13 -1.794 7.059 0.133 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.183 4.429 -0.995 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.532 6.253 -3.086 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.536 4.817 -3.137 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.547 6.072 -2.780 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.669 7.495 -2.255 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.470 6.318 -5.068 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.554 7.625 -4.635 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.062 8.519 -3.768 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.604 7.609 -6.851 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.422 8.488 -7.826 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.532 9.504 -5.051 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.350 9.558 -6.808 1.00 0.00 H new ATOM 210 N VAL A 14 0.554 5.662 0.561 1.00 0.00 N ATOM 211 CA VAL A 14 1.831 5.272 1.140 1.00 0.00 C ATOM 212 C VAL A 14 2.218 3.902 0.567 1.00 0.00 C ATOM 213 O VAL A 14 3.394 3.584 0.438 1.00 0.00 O ATOM 214 CB VAL A 14 1.705 5.218 2.651 1.00 0.00 C ATOM 215 CG1 VAL A 14 0.610 4.248 3.062 1.00 0.00 C ATOM 216 CG2 VAL A 14 3.016 4.757 3.289 1.00 0.00 C ATOM 0 H VAL A 14 -0.177 5.814 1.255 1.00 0.00 H new ATOM 0 HA VAL A 14 2.608 5.996 0.894 1.00 0.00 H new ATOM 0 HB VAL A 14 1.461 6.223 2.994 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.535 4.223 4.149 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.341 4.573 2.640 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.849 3.251 2.692 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.902 4.726 4.373 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.269 3.762 2.922 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.813 5.454 3.028 1.00 0.00 H new ATOM 226 N ARG A 15 1.184 3.121 0.229 1.00 0.00 N ATOM 227 CA ARG A 15 1.203 1.777 -0.341 1.00 0.00 C ATOM 228 C ARG A 15 2.321 1.630 -1.394 1.00 0.00 C ATOM 229 O ARG A 15 3.045 0.641 -1.354 1.00 0.00 O ATOM 230 CB ARG A 15 -0.195 1.435 -0.908 1.00 0.00 C ATOM 231 CG ARG A 15 -0.652 2.258 -2.104 1.00 0.00 C ATOM 232 CD ARG A 15 -0.427 1.565 -3.456 1.00 0.00 C ATOM 233 NE ARG A 15 -1.523 1.879 -4.379 1.00 0.00 N ATOM 234 CZ ARG A 15 -1.561 1.528 -5.675 1.00 0.00 C ATOM 235 NH1 ARG A 15 -0.536 0.874 -6.239 1.00 0.00 N ATOM 236 NH2 ARG A 15 -2.641 1.825 -6.409 1.00 0.00 N ATOM 0 H ARG A 15 0.227 3.449 0.362 1.00 0.00 H new ATOM 0 HA ARG A 15 1.432 1.057 0.444 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.202 0.383 -1.193 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.928 1.554 -0.110 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.713 2.483 -1.994 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.122 3.210 -2.102 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.522 1.888 -3.884 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.361 0.486 -3.313 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.316 2.403 -4.009 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.286 0.637 -5.683 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.578 0.613 -7.224 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.428 2.315 -5.983 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.677 1.561 -7.394 1.00 0.00 H new ATOM 250 N GLY A 16 2.519 2.607 -2.291 1.00 0.00 N ATOM 251 CA GLY A 16 3.554 2.585 -3.320 1.00 0.00 C ATOM 252 C GLY A 16 4.973 2.384 -2.760 1.00 0.00 C ATOM 253 O GLY A 16 5.790 1.700 -3.371 1.00 0.00 O ATOM 0 H GLY A 16 1.948 3.451 -2.317 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.335 1.785 -4.027 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.521 3.521 -3.877 1.00 0.00 H new ATOM 257 N LEU A 17 5.251 2.974 -1.593 1.00 0.00 N ATOM 258 CA LEU A 17 6.494 2.900 -0.830 1.00 0.00 C ATOM 259 C LEU A 17 6.586 1.643 0.013 1.00 0.00 C ATOM 260 O LEU A 17 7.393 1.634 0.944 1.00 0.00 O ATOM 261 CB LEU A 17 6.578 4.116 0.122 1.00 0.00 C ATOM 262 CG LEU A 17 7.719 5.090 -0.143 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.615 6.156 0.945 1.00 0.00 C ATOM 264 CD2 LEU A 17 9.089 4.406 -0.044 1.00 0.00 C ATOM 0 H LEU A 17 4.559 3.559 -1.125 1.00 0.00 H new ATOM 0 HA LEU A 17 7.312 2.891 -1.551 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.637 4.664 0.064 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.670 3.748 1.144 1.00 0.00 H new ATOM 0 HG LEU A 17 7.639 5.500 -1.150 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.410 6.890 0.812 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.647 6.652 0.877 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.714 5.687 1.924 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.875 5.135 -0.240 1.00 0.00 H new ATOM 0 HD22 LEU A 17 9.218 3.993 0.957 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.149 3.603 -0.778 1.00 0.00 H new ATOM 276 N TYR A 18 5.807 0.591 -0.275 1.00 0.00 N ATOM 277 CA TYR A 18 5.582 -0.328 0.832 1.00 0.00 C ATOM 278 C TYR A 18 5.456 -1.778 0.417 1.00 0.00 C ATOM 279 O TYR A 18 4.975 -2.609 1.188 1.00 0.00 O ATOM 280 CB TYR A 18 4.311 0.176 1.519 1.00 0.00 C ATOM 281 CG TYR A 18 4.571 0.555 2.944 1.00 0.00 C ATOM 282 CD1 TYR A 18 4.737 -0.407 3.947 1.00 0.00 C ATOM 283 CD2 TYR A 18 5.025 1.868 3.146 1.00 0.00 C ATOM 284 CE1 TYR A 18 5.317 -0.029 5.167 1.00 0.00 C ATOM 285 CE2 TYR A 18 5.579 2.256 4.368 1.00 0.00 C ATOM 286 CZ TYR A 18 5.728 1.302 5.389 1.00 0.00 C ATOM 287 OH TYR A 18 6.283 1.663 6.581 1.00 0.00 O ATOM 0 H TYR A 18 5.366 0.372 -1.168 1.00 0.00 H new ATOM 0 HA TYR A 18 6.445 -0.331 1.497 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.921 1.038 0.978 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.544 -0.598 1.481 1.00 0.00 H new ATOM 0 HD1 TYR A 18 4.423 -1.427 3.784 1.00 0.00 H new ATOM 0 HD2 TYR A 18 4.945 2.588 2.345 1.00 0.00 H new ATOM 0 HE1 TYR A 18 5.450 -0.766 5.945 1.00 0.00 H new ATOM 0 HE2 TYR A 18 5.890 3.278 4.527 1.00 0.00 H new ATOM 0 HH TYR A 18 6.509 2.616 6.561 1.00 0.00 H new ATOM 297 N PHE A 19 5.977 -2.091 -0.764 1.00 0.00 N ATOM 298 CA PHE A 19 6.135 -3.452 -1.205 1.00 0.00 C ATOM 299 C PHE A 19 7.537 -3.644 -1.800 1.00 0.00 C ATOM 300 O PHE A 19 7.681 -3.796 -3.013 1.00 0.00 O ATOM 301 CB PHE A 19 5.004 -3.764 -2.194 1.00 0.00 C ATOM 302 CG PHE A 19 3.715 -2.969 -2.028 1.00 0.00 C ATOM 303 CD1 PHE A 19 2.746 -3.331 -1.069 1.00 0.00 C ATOM 304 CD2 PHE A 19 3.424 -1.925 -2.928 1.00 0.00 C ATOM 305 CE1 PHE A 19 1.442 -2.828 -1.177 1.00 0.00 C ATOM 306 CE2 PHE A 19 2.110 -1.466 -3.075 1.00 0.00 C ATOM 307 CZ PHE A 19 1.115 -1.941 -2.216 1.00 0.00 C ATOM 0 H PHE A 19 6.300 -1.397 -1.438 1.00 0.00 H new ATOM 0 HA PHE A 19 6.059 -4.156 -0.377 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.379 -3.598 -3.204 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.763 -4.824 -2.113 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.007 -3.992 -0.256 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.218 -1.477 -3.507 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.689 -3.122 -0.461 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.867 -0.750 -3.846 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.091 -1.625 -2.352 1.00 0.00 H new ATOM 317 N PRO A 20 8.578 -3.659 -0.947 1.00 0.00 N ATOM 318 CA PRO A 20 9.947 -3.996 -1.325 1.00 0.00 C ATOM 319 C PRO A 20 10.030 -5.274 -2.165 1.00 0.00 C ATOM 320 O PRO A 20 9.352 -6.258 -1.870 1.00 0.00 O ATOM 321 CB PRO A 20 10.706 -4.166 -0.008 1.00 0.00 C ATOM 322 CG PRO A 20 9.970 -3.233 0.946 1.00 0.00 C ATOM 323 CD PRO A 20 8.523 -3.283 0.461 1.00 0.00 C ATOM 0 HA PRO A 20 10.372 -3.212 -1.952 1.00 0.00 H new ATOM 0 HB2 PRO A 20 10.681 -5.199 0.340 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.755 -3.890 -0.110 1.00 0.00 H new ATOM 0 HG2 PRO A 20 10.057 -3.568 1.980 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.371 -2.220 0.904 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.945 -4.007 1.035 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.037 -2.316 0.587 1.00 0.00 H new ATOM 331 N ALA A 21 10.874 -5.259 -3.204 1.00 0.00 N ATOM 332 CA ALA A 21 11.073 -6.381 -4.112 1.00 0.00 C ATOM 333 C ALA A 21 12.097 -7.349 -3.516 1.00 0.00 C ATOM 334 O ALA A 21 13.159 -7.590 -4.087 1.00 0.00 O ATOM 335 CB ALA A 21 11.538 -5.838 -5.463 1.00 0.00 C ATOM 0 H ALA A 21 11.446 -4.447 -3.436 1.00 0.00 H new ATOM 0 HA ALA A 21 10.142 -6.929 -4.255 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.692 -6.666 -6.155 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.780 -5.165 -5.865 1.00 0.00 H new ATOM 0 HB3 ALA A 21 12.474 -5.295 -5.334 1.00 0.00 H new