USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 162 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -82:sc= 1.09 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0.381 X(o=0.38,f=-0.021) USER MOD Single : A 19 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.145) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -0.848 10.544 2.670 1.00 0.00 N ATOM 58 CA VAL A 4 -1.508 9.432 2.006 1.00 0.00 C ATOM 59 C VAL A 4 -0.550 8.247 2.015 1.00 0.00 C ATOM 60 O VAL A 4 -0.924 7.108 1.738 1.00 0.00 O ATOM 61 CB VAL A 4 -1.896 9.772 0.555 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.701 8.639 -0.064 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.673 11.079 0.503 1.00 0.00 C ATOM 0 HA VAL A 4 -2.431 9.201 2.539 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.982 9.895 -0.026 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.966 8.898 -1.089 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.105 7.726 -0.063 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.610 8.479 0.516 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.939 11.303 -0.530 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.581 10.987 1.099 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.057 11.885 0.902 1.00 0.00 H new ATOM 73 N PHE A 5 0.702 8.559 2.360 1.00 0.00 N ATOM 74 CA PHE A 5 1.780 7.594 2.455 1.00 0.00 C ATOM 75 C PHE A 5 1.335 6.312 3.139 1.00 0.00 C ATOM 76 O PHE A 5 1.853 5.230 2.866 1.00 0.00 O ATOM 77 CB PHE A 5 2.933 8.242 3.225 1.00 0.00 C ATOM 78 CG PHE A 5 4.181 7.407 3.271 1.00 0.00 C ATOM 79 CD1 PHE A 5 4.756 6.934 2.103 1.00 0.00 C ATOM 80 CD2 PHE A 5 4.778 7.097 4.482 1.00 0.00 C ATOM 81 CE1 PHE A 5 5.905 6.166 2.142 1.00 0.00 C ATOM 82 CE2 PHE A 5 5.926 6.330 4.528 1.00 0.00 C ATOM 83 CZ PHE A 5 6.490 5.864 3.356 1.00 0.00 C ATOM 0 H PHE A 5 0.992 9.511 2.584 1.00 0.00 H new ATOM 0 HA PHE A 5 2.100 7.316 1.451 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.168 9.203 2.767 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.606 8.446 4.245 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.302 7.168 1.151 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.341 7.459 5.401 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.344 5.803 1.225 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.382 6.095 5.478 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.387 5.264 3.389 1.00 0.00 H new ATOM 93 N LYS A 6 0.366 6.449 4.018 1.00 0.00 N ATOM 94 CA LYS A 6 -0.175 5.310 4.745 1.00 0.00 C ATOM 95 C LYS A 6 -0.904 4.378 3.789 1.00 0.00 C ATOM 96 O LYS A 6 -0.725 3.161 3.834 1.00 0.00 O ATOM 97 CB LYS A 6 -1.121 5.779 5.852 1.00 0.00 C ATOM 98 CG LYS A 6 -1.591 4.660 6.766 1.00 0.00 C ATOM 99 CD LYS A 6 -2.707 5.126 7.688 1.00 0.00 C ATOM 100 CE LYS A 6 -3.020 4.089 8.756 1.00 0.00 C ATOM 101 NZ LYS A 6 -2.525 4.507 10.097 1.00 0.00 N ATOM 0 H LYS A 6 -0.069 7.342 4.251 1.00 0.00 H new ATOM 0 HA LYS A 6 0.651 4.768 5.205 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.618 6.538 6.451 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.990 6.255 5.398 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.941 3.820 6.165 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.753 4.299 7.361 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.419 6.064 8.164 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.604 5.328 7.102 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.097 3.927 8.801 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.566 3.137 8.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.758 3.774 10.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.494 4.637 10.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.977 5.403 10.370 1.00 0.00 H new ATOM 115 N ARG A 7 -1.712 4.959 2.909 1.00 0.00 N ATOM 116 CA ARG A 7 -2.448 4.177 1.928 1.00 0.00 C ATOM 117 C ARG A 7 -1.475 3.423 1.030 1.00 0.00 C ATOM 118 O ARG A 7 -1.774 2.327 0.554 1.00 0.00 O ATOM 119 CB ARG A 7 -3.349 5.081 1.085 1.00 0.00 C ATOM 120 CG ARG A 7 -4.797 5.095 1.546 1.00 0.00 C ATOM 121 CD ARG A 7 -5.748 5.423 0.405 1.00 0.00 C ATOM 122 NE ARG A 7 -6.617 4.295 0.072 1.00 0.00 N ATOM 123 CZ ARG A 7 -6.329 3.376 -0.849 1.00 0.00 C ATOM 124 NH1 ARG A 7 -5.189 3.435 -1.528 1.00 0.00 N ATOM 125 NH2 ARG A 7 -7.184 2.392 -1.090 1.00 0.00 N ATOM 0 H ARG A 7 -1.872 5.965 2.856 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.077 3.460 2.455 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.958 6.098 1.113 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.310 4.752 0.046 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.054 4.123 1.966 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.918 5.829 2.343 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.360 6.283 0.679 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.172 5.709 -0.475 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.499 4.206 0.576 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.526 4.188 -1.346 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.977 2.727 -2.231 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.060 2.339 -0.571 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.965 1.688 -1.795 1.00 0.00 H new ATOM 139 N LEU A 8 -0.303 4.015 0.813 1.00 0.00 N ATOM 140 CA LEU A 8 0.720 3.395 -0.016 1.00 0.00 C ATOM 141 C LEU A 8 1.192 2.093 0.618 1.00 0.00 C ATOM 142 O LEU A 8 1.456 1.112 -0.078 1.00 0.00 O ATOM 143 CB LEU A 8 1.902 4.349 -0.209 1.00 0.00 C ATOM 144 CG LEU A 8 1.995 4.988 -1.596 1.00 0.00 C ATOM 145 CD1 LEU A 8 1.218 6.295 -1.634 1.00 0.00 C ATOM 146 CD2 LEU A 8 3.449 5.219 -1.979 1.00 0.00 C ATOM 0 H LEU A 8 -0.041 4.922 1.200 1.00 0.00 H new ATOM 0 HA LEU A 8 0.290 3.174 -0.993 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.836 5.142 0.536 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.826 3.804 -0.013 1.00 0.00 H new ATOM 0 HG LEU A 8 1.553 4.305 -2.321 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.295 6.735 -2.628 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.170 6.102 -1.403 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.631 6.985 -0.898 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.497 5.674 -2.968 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.916 5.883 -1.251 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.978 4.266 -1.992 1.00 0.00 H new ATOM 158 N GLU A 9 1.287 2.087 1.945 1.00 0.00 N ATOM 159 CA GLU A 9 1.716 0.897 2.666 1.00 0.00 C ATOM 160 C GLU A 9 0.673 -0.204 2.534 1.00 0.00 C ATOM 161 O GLU A 9 1.007 -1.388 2.492 1.00 0.00 O ATOM 162 CB GLU A 9 1.958 1.221 4.142 1.00 0.00 C ATOM 163 CG GLU A 9 3.369 1.704 4.436 1.00 0.00 C ATOM 164 CD GLU A 9 4.221 0.642 5.103 1.00 0.00 C ATOM 165 OE1 GLU A 9 4.029 -0.554 4.796 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.081 1.005 5.933 1.00 0.00 O ATOM 0 H GLU A 9 1.074 2.889 2.538 1.00 0.00 H new ATOM 0 HA GLU A 9 2.652 0.549 2.230 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.248 1.985 4.459 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.756 0.331 4.738 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.844 2.014 3.505 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.322 2.583 5.079 1.00 0.00 H new ATOM 173 N LYS A 10 -0.591 0.196 2.453 1.00 0.00 N ATOM 174 CA LYS A 10 -1.680 -0.759 2.307 1.00 0.00 C ATOM 175 C LYS A 10 -1.631 -1.395 0.925 1.00 0.00 C ATOM 176 O LYS A 10 -1.952 -2.571 0.758 1.00 0.00 O ATOM 177 CB LYS A 10 -3.030 -0.071 2.524 1.00 0.00 C ATOM 178 CG LYS A 10 -3.385 0.121 3.990 1.00 0.00 C ATOM 179 CD LYS A 10 -4.697 -0.564 4.343 1.00 0.00 C ATOM 180 CE LYS A 10 -4.461 -1.901 5.028 1.00 0.00 C ATOM 181 NZ LYS A 10 -5.446 -2.929 4.593 1.00 0.00 N ATOM 0 H LYS A 10 -0.885 1.172 2.486 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.565 -1.538 3.061 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.017 0.901 2.031 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.811 -0.661 2.044 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.586 -0.279 4.614 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.459 1.186 4.211 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.282 0.083 4.997 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.284 -0.717 3.437 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.452 -2.249 4.807 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.524 -1.772 6.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.251 -3.826 5.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.408 -2.609 4.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.368 -3.072 3.566 1.00 0.00 H new ATOM 195 N LEU A 11 -1.213 -0.608 -0.062 1.00 0.00 N ATOM 196 CA LEU A 11 -1.105 -1.096 -1.430 1.00 0.00 C ATOM 197 C LEU A 11 -0.017 -2.159 -1.525 1.00 0.00 C ATOM 198 O LEU A 11 -0.126 -3.104 -2.306 1.00 0.00 O ATOM 199 CB LEU A 11 -0.803 0.061 -2.387 1.00 0.00 C ATOM 200 CG LEU A 11 -1.954 0.452 -3.315 1.00 0.00 C ATOM 201 CD1 LEU A 11 -2.953 1.335 -2.583 1.00 0.00 C ATOM 202 CD2 LEU A 11 -1.422 1.158 -4.553 1.00 0.00 C ATOM 0 H LEU A 11 -0.944 0.368 0.061 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.057 -1.543 -1.717 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.518 0.934 -1.799 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.060 -0.208 -2.997 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.467 -0.456 -3.631 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.765 1.603 -3.259 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.357 0.795 -1.727 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.454 2.241 -2.238 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.254 1.429 -5.203 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.885 2.059 -4.256 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.745 0.492 -5.089 1.00 0.00 H new ATOM 214 N PHE A 12 1.028 -2.003 -0.716 1.00 0.00 N ATOM 215 CA PHE A 12 2.126 -2.959 -0.705 1.00 0.00 C ATOM 216 C PHE A 12 1.652 -4.299 -0.160 1.00 0.00 C ATOM 217 O PHE A 12 2.090 -5.356 -0.612 1.00 0.00 O ATOM 218 CB PHE A 12 3.291 -2.427 0.134 1.00 0.00 C ATOM 219 CG PHE A 12 4.591 -2.362 -0.618 1.00 0.00 C ATOM 220 CD1 PHE A 12 4.845 -1.323 -1.498 1.00 0.00 C ATOM 221 CD2 PHE A 12 5.557 -3.339 -0.443 1.00 0.00 C ATOM 222 CE1 PHE A 12 6.039 -1.260 -2.191 1.00 0.00 C ATOM 223 CE2 PHE A 12 6.753 -3.282 -1.133 1.00 0.00 C ATOM 224 CZ PHE A 12 6.995 -2.241 -2.008 1.00 0.00 C ATOM 0 H PHE A 12 1.135 -1.227 -0.063 1.00 0.00 H new ATOM 0 HA PHE A 12 2.473 -3.100 -1.729 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.041 -1.431 0.498 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.418 -3.064 1.010 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.102 -0.553 -1.644 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.373 -4.155 0.241 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.225 -0.445 -2.875 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.498 -4.051 -0.988 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.929 -2.194 -2.548 1.00 0.00 H new ATOM 234 N SER A 13 0.741 -4.246 0.807 1.00 0.00 N ATOM 235 CA SER A 13 0.195 -5.457 1.402 1.00 0.00 C ATOM 236 C SER A 13 -0.626 -6.222 0.372 1.00 0.00 C ATOM 237 O SER A 13 -0.696 -7.450 0.406 1.00 0.00 O ATOM 238 CB SER A 13 -0.669 -5.113 2.616 1.00 0.00 C ATOM 239 OG SER A 13 -1.958 -4.677 2.218 1.00 0.00 O ATOM 0 H SER A 13 0.367 -3.379 1.193 1.00 0.00 H new ATOM 0 HA SER A 13 1.022 -6.086 1.732 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.760 -5.987 3.261 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.183 -4.334 3.203 1.00 0.00 H new ATOM 0 HG SER A 13 -1.921 -3.730 1.969 1.00 0.00 H new ATOM 245 N LYS A 14 -1.237 -5.485 -0.551 1.00 0.00 N ATOM 246 CA LYS A 14 -2.042 -6.094 -1.599 1.00 0.00 C ATOM 247 C LYS A 14 -1.159 -6.898 -2.544 1.00 0.00 C ATOM 248 O LYS A 14 -1.583 -7.915 -3.093 1.00 0.00 O ATOM 249 CB LYS A 14 -2.804 -5.020 -2.377 1.00 0.00 C ATOM 250 CG LYS A 14 -3.746 -4.198 -1.513 1.00 0.00 C ATOM 251 CD LYS A 14 -4.799 -5.071 -0.847 1.00 0.00 C ATOM 252 CE LYS A 14 -4.730 -4.976 0.669 1.00 0.00 C ATOM 253 NZ LYS A 14 -5.965 -5.498 1.315 1.00 0.00 N ATOM 0 H LYS A 14 -1.189 -4.467 -0.593 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.763 -6.767 -1.135 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.088 -4.353 -2.856 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.377 -5.497 -3.173 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.174 -3.671 -0.750 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.235 -3.440 -2.125 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.790 -4.769 -1.186 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.660 -6.108 -1.154 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.867 -5.537 1.029 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.579 -3.937 0.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.878 -5.415 2.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.785 -4.947 0.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.096 -6.497 1.057 1.00 0.00 H new ATOM 267 N ILE A 15 0.078 -6.441 -2.722 1.00 0.00 N ATOM 268 CA ILE A 15 1.022 -7.128 -3.591 1.00 0.00 C ATOM 269 C ILE A 15 1.404 -8.479 -3.002 1.00 0.00 C ATOM 270 O ILE A 15 1.589 -9.455 -3.730 1.00 0.00 O ATOM 271 CB ILE A 15 2.297 -6.292 -3.816 1.00 0.00 C ATOM 272 CG1 ILE A 15 1.932 -4.872 -4.253 1.00 0.00 C ATOM 273 CG2 ILE A 15 3.193 -6.957 -4.851 1.00 0.00 C ATOM 274 CD1 ILE A 15 3.134 -3.984 -4.491 1.00 0.00 C ATOM 0 H ILE A 15 0.447 -5.601 -2.277 1.00 0.00 H new ATOM 0 HA ILE A 15 0.529 -7.274 -4.552 1.00 0.00 H new ATOM 0 HB ILE A 15 2.845 -6.233 -2.875 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.341 -4.923 -5.168 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.300 -4.417 -3.490 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.089 -6.354 -4.998 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.477 -7.950 -4.502 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.655 -7.044 -5.795 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.799 -2.993 -4.798 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.714 -3.903 -3.572 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.756 -4.416 -5.275 1.00 0.00 H new ATOM 286 N TRP A 16 1.507 -8.533 -1.678 1.00 0.00 N ATOM 287 CA TRP A 16 1.852 -9.771 -0.993 1.00 0.00 C ATOM 288 C TRP A 16 0.721 -10.782 -1.133 1.00 0.00 C ATOM 289 O TRP A 16 0.956 -11.989 -1.193 1.00 0.00 O ATOM 290 CB TRP A 16 2.139 -9.504 0.485 1.00 0.00 C ATOM 291 CG TRP A 16 2.591 -10.720 1.233 1.00 0.00 C ATOM 292 CD1 TRP A 16 1.797 -11.667 1.815 1.00 0.00 C ATOM 293 CD2 TRP A 16 3.943 -11.122 1.481 1.00 0.00 C ATOM 294 NE1 TRP A 16 2.573 -12.632 2.410 1.00 0.00 N ATOM 295 CE2 TRP A 16 3.894 -12.320 2.219 1.00 0.00 C ATOM 296 CE3 TRP A 16 5.191 -10.585 1.151 1.00 0.00 C ATOM 297 CZ2 TRP A 16 5.044 -12.989 2.630 1.00 0.00 C ATOM 298 CZ3 TRP A 16 6.332 -11.250 1.560 1.00 0.00 C ATOM 299 CH2 TRP A 16 6.251 -12.441 2.293 1.00 0.00 C ATOM 0 H TRP A 16 1.357 -7.735 -1.060 1.00 0.00 H new ATOM 0 HA TRP A 16 2.751 -10.181 -1.452 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.904 -8.732 0.565 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.239 -9.110 0.957 1.00 0.00 H new ATOM 0 HD1 TRP A 16 0.717 -11.658 1.808 1.00 0.00 H new ATOM 0 HE1 TRP A 16 2.223 -13.448 2.912 1.00 0.00 H new ATOM 0 HE3 TRP A 16 5.262 -9.667 0.587 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 4.985 -13.908 3.195 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 7.301 -10.845 1.310 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.161 -12.937 2.598 1.00 0.00 H new ATOM 310 N ASN A 17 -0.507 -10.277 -1.196 1.00 0.00 N ATOM 311 CA ASN A 17 -1.677 -11.132 -1.341 1.00 0.00 C ATOM 312 C ASN A 17 -1.719 -11.744 -2.737 1.00 0.00 C ATOM 313 O ASN A 17 -2.223 -12.851 -2.927 1.00 0.00 O ATOM 314 CB ASN A 17 -2.956 -10.333 -1.084 1.00 0.00 C ATOM 315 CG ASN A 17 -3.240 -10.156 0.395 1.00 0.00 C ATOM 316 OD1 ASN A 17 -3.735 -11.068 1.058 1.00 0.00 O ATOM 317 ND2 ASN A 17 -2.929 -8.976 0.920 1.00 0.00 N ATOM 0 H ASN A 17 -0.716 -9.280 -1.149 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.609 -11.935 -0.607 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.870 -9.353 -1.554 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.798 -10.840 -1.555 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.099 -8.797 1.910 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.520 -8.249 0.333 1.00 0.00 H new ATOM 324 N TRP A 18 -1.181 -11.014 -3.711 1.00 0.00 N ATOM 325 CA TRP A 18 -1.153 -11.483 -5.091 1.00 0.00 C ATOM 326 C TRP A 18 -0.085 -12.556 -5.278 1.00 0.00 C ATOM 327 O TRP A 18 -0.228 -13.449 -6.113 1.00 0.00 O ATOM 328 CB TRP A 18 -0.891 -10.315 -6.042 1.00 0.00 C ATOM 329 CG TRP A 18 -2.135 -9.575 -6.429 1.00 0.00 C ATOM 330 CD1 TRP A 18 -2.332 -8.224 -6.391 1.00 0.00 C ATOM 331 CD2 TRP A 18 -3.357 -10.145 -6.910 1.00 0.00 C ATOM 332 NE1 TRP A 18 -3.601 -7.920 -6.820 1.00 0.00 N ATOM 333 CE2 TRP A 18 -4.250 -9.083 -7.145 1.00 0.00 C ATOM 334 CE3 TRP A 18 -3.782 -11.452 -7.167 1.00 0.00 C ATOM 335 CZ2 TRP A 18 -5.542 -9.287 -7.623 1.00 0.00 C ATOM 336 CZ3 TRP A 18 -5.065 -11.654 -7.641 1.00 0.00 C ATOM 337 CH2 TRP A 18 -5.931 -10.576 -7.866 1.00 0.00 C ATOM 0 H TRP A 18 -0.759 -10.096 -3.569 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.125 -11.919 -5.321 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.195 -9.621 -5.571 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -0.405 -10.691 -6.942 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -1.597 -7.500 -6.070 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.996 -6.982 -6.886 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.120 -12.289 -6.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -6.212 -8.458 -7.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -5.405 -12.659 -7.841 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -6.926 -10.766 -8.239 1.00 0.00 H new ATOM 348 N LYS A 19 0.986 -12.463 -4.496 1.00 0.00 N ATOM 349 CA LYS A 19 2.077 -13.427 -4.578 1.00 0.00 C ATOM 350 C LYS A 19 1.750 -14.686 -3.781 1.00 0.00 C ATOM 351 O LYS A 19 2.038 -14.772 -2.588 1.00 0.00 O ATOM 352 CB LYS A 19 3.376 -12.804 -4.063 1.00 0.00 C ATOM 353 CG LYS A 19 4.255 -12.234 -5.165 1.00 0.00 C ATOM 354 CD LYS A 19 3.786 -10.854 -5.594 1.00 0.00 C ATOM 355 CE LYS A 19 4.619 -10.316 -6.747 1.00 0.00 C ATOM 356 NZ LYS A 19 3.882 -9.287 -7.532 1.00 0.00 N ATOM 0 H LYS A 19 1.121 -11.731 -3.799 1.00 0.00 H new ATOM 0 HA LYS A 19 2.207 -13.705 -5.624 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.134 -12.011 -3.356 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.939 -13.559 -3.514 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.286 -12.177 -4.816 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.246 -12.906 -6.023 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.738 -10.901 -5.891 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.847 -10.169 -4.749 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.541 -9.884 -6.358 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.904 -11.138 -7.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.788 -9.604 -8.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.937 -9.149 -7.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.406 -8.389 -7.505 1.00 0.00 H new