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 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 19 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0352) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -1.587 10.192 3.664 1.00 0.00 N ATOM 58 CA VAL A 4 -1.696 8.779 3.989 1.00 0.00 C ATOM 59 C VAL A 4 -1.371 7.981 2.732 1.00 0.00 C ATOM 60 O VAL A 4 -1.133 6.775 2.772 1.00 0.00 O ATOM 61 CB VAL A 4 -3.108 8.409 4.483 1.00 0.00 C ATOM 62 CG1 VAL A 4 -3.149 6.962 4.952 1.00 0.00 C ATOM 63 CG2 VAL A 4 -3.548 9.350 5.594 1.00 0.00 C ATOM 0 HA VAL A 4 -1.000 8.548 4.796 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.804 8.516 3.651 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.154 6.720 5.297 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.881 6.304 4.126 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.442 6.824 5.770 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.547 9.074 5.930 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.851 9.278 6.429 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.561 10.374 5.220 1.00 0.00 H new ATOM 73 N PHE A 5 -1.358 8.708 1.613 1.00 0.00 N ATOM 74 CA PHE A 5 -1.058 8.169 0.300 1.00 0.00 C ATOM 75 C PHE A 5 0.120 7.210 0.335 1.00 0.00 C ATOM 76 O PHE A 5 0.197 6.267 -0.453 1.00 0.00 O ATOM 77 CB PHE A 5 -0.773 9.341 -0.642 1.00 0.00 C ATOM 78 CG PHE A 5 -0.613 8.941 -2.081 1.00 0.00 C ATOM 79 CD1 PHE A 5 -1.487 8.037 -2.664 1.00 0.00 C ATOM 80 CD2 PHE A 5 0.411 9.470 -2.851 1.00 0.00 C ATOM 81 CE1 PHE A 5 -1.342 7.667 -3.987 1.00 0.00 C ATOM 82 CE2 PHE A 5 0.560 9.104 -4.175 1.00 0.00 C ATOM 83 CZ PHE A 5 -0.317 8.201 -4.744 1.00 0.00 C ATOM 0 H PHE A 5 -1.561 9.708 1.602 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.914 7.595 -0.055 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.586 10.063 -0.564 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.135 9.847 -0.313 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.291 7.617 -2.077 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.100 10.176 -2.411 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.029 6.961 -4.429 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.362 9.524 -4.765 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.202 7.913 -5.778 1.00 0.00 H new ATOM 93 N LYS A 6 1.020 7.455 1.259 1.00 0.00 N ATOM 94 CA LYS A 6 2.197 6.613 1.422 1.00 0.00 C ATOM 95 C LYS A 6 1.786 5.249 1.952 1.00 0.00 C ATOM 96 O LYS A 6 2.233 4.216 1.454 1.00 0.00 O ATOM 97 CB LYS A 6 3.206 7.271 2.368 1.00 0.00 C ATOM 98 CG LYS A 6 4.630 7.265 1.837 1.00 0.00 C ATOM 99 CD LYS A 6 5.187 5.853 1.749 1.00 0.00 C ATOM 100 CE LYS A 6 6.707 5.851 1.764 1.00 0.00 C ATOM 101 NZ LYS A 6 7.248 5.529 3.113 1.00 0.00 N ATOM 0 H LYS A 6 0.965 8.233 1.916 1.00 0.00 H new ATOM 0 HA LYS A 6 2.675 6.487 0.450 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.900 8.301 2.553 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.183 6.754 3.327 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.653 7.728 0.851 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.264 7.867 2.487 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.813 5.261 2.584 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.831 5.377 0.836 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.076 5.123 1.041 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.075 6.828 1.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.287 5.538 3.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.917 6.238 3.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.918 4.586 3.403 1.00 0.00 H new ATOM 115 N ARG A 7 0.910 5.253 2.951 1.00 0.00 N ATOM 116 CA ARG A 7 0.416 4.014 3.528 1.00 0.00 C ATOM 117 C ARG A 7 -0.295 3.195 2.459 1.00 0.00 C ATOM 118 O ARG A 7 -0.308 1.965 2.509 1.00 0.00 O ATOM 119 CB ARG A 7 -0.538 4.305 4.687 1.00 0.00 C ATOM 120 CG ARG A 7 0.166 4.485 6.024 1.00 0.00 C ATOM 121 CD ARG A 7 -0.316 5.733 6.747 1.00 0.00 C ATOM 122 NE ARG A 7 -1.537 5.487 7.510 1.00 0.00 N ATOM 123 CZ ARG A 7 -2.081 6.372 8.342 1.00 0.00 C ATOM 124 NH1 ARG A 7 -1.518 7.561 8.520 1.00 0.00 N ATOM 125 NH2 ARG A 7 -3.193 6.068 8.998 1.00 0.00 N ATOM 0 H ARG A 7 0.530 6.099 3.375 1.00 0.00 H new ATOM 0 HA ARG A 7 1.262 3.445 3.912 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.107 5.207 4.461 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.255 3.488 4.770 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.011 3.610 6.650 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.242 4.550 5.863 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.466 6.087 7.419 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.496 6.526 6.021 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.000 4.585 7.399 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.663 7.801 8.018 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.940 8.235 9.159 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.631 5.156 8.865 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.610 6.746 9.636 1.00 0.00 H new ATOM 139 N LEU A 8 -0.876 3.890 1.481 1.00 0.00 N ATOM 140 CA LEU A 8 -1.576 3.228 0.391 1.00 0.00 C ATOM 141 C LEU A 8 -0.607 2.371 -0.413 1.00 0.00 C ATOM 142 O LEU A 8 -0.960 1.286 -0.876 1.00 0.00 O ATOM 143 CB LEU A 8 -2.245 4.260 -0.519 1.00 0.00 C ATOM 144 CG LEU A 8 -3.581 3.818 -1.125 1.00 0.00 C ATOM 145 CD1 LEU A 8 -4.661 4.857 -0.860 1.00 0.00 C ATOM 146 CD2 LEU A 8 -3.434 3.571 -2.620 1.00 0.00 C ATOM 0 H LEU A 8 -0.873 4.908 1.425 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.347 2.585 0.815 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.407 5.175 0.051 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.559 4.507 -1.330 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.880 2.884 -0.649 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -5.602 4.524 -1.299 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.787 4.985 0.215 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -4.369 5.807 -1.307 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.393 3.258 -3.033 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.110 4.489 -3.110 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.694 2.789 -2.789 1.00 0.00 H new ATOM 158 N GLU A 9 0.622 2.859 -0.567 1.00 0.00 N ATOM 159 CA GLU A 9 1.640 2.124 -1.306 1.00 0.00 C ATOM 160 C GLU A 9 2.004 0.842 -0.571 1.00 0.00 C ATOM 161 O GLU A 9 2.243 -0.195 -1.190 1.00 0.00 O ATOM 162 CB GLU A 9 2.885 2.989 -1.511 1.00 0.00 C ATOM 163 CG GLU A 9 2.919 3.697 -2.855 1.00 0.00 C ATOM 164 CD GLU A 9 4.260 4.346 -3.139 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.289 3.644 -3.055 1.00 0.00 O ATOM 166 OE2 GLU A 9 4.280 5.557 -3.445 1.00 0.00 O ATOM 0 H GLU A 9 0.934 3.755 -0.192 1.00 0.00 H new ATOM 0 HA GLU A 9 1.235 1.864 -2.284 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.935 3.733 -0.716 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.772 2.362 -1.417 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.692 2.981 -3.645 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.139 4.458 -2.881 1.00 0.00 H new ATOM 173 N LYS A 10 2.028 0.914 0.756 1.00 0.00 N ATOM 174 CA LYS A 10 2.345 -0.249 1.571 1.00 0.00 C ATOM 175 C LYS A 10 1.240 -1.288 1.442 1.00 0.00 C ATOM 176 O LYS A 10 1.492 -2.491 1.497 1.00 0.00 O ATOM 177 CB LYS A 10 2.524 0.154 3.036 1.00 0.00 C ATOM 178 CG LYS A 10 3.976 0.360 3.436 1.00 0.00 C ATOM 179 CD LYS A 10 4.731 -0.958 3.493 1.00 0.00 C ATOM 180 CE LYS A 10 5.736 -0.976 4.633 1.00 0.00 C ATOM 181 NZ LYS A 10 6.137 -2.362 4.998 1.00 0.00 N ATOM 0 H LYS A 10 1.832 1.763 1.286 1.00 0.00 H new ATOM 0 HA LYS A 10 3.282 -0.680 1.217 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.970 1.074 3.221 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.086 -0.615 3.672 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.460 1.027 2.722 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.020 0.848 4.410 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.024 -1.778 3.617 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.248 -1.123 2.548 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.620 -0.406 4.347 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.306 -0.481 5.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.823 -2.331 5.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.298 -2.899 5.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.571 -2.826 4.175 1.00 0.00 H new ATOM 195 N LEU A 11 0.013 -0.810 1.253 1.00 0.00 N ATOM 196 CA LEU A 11 -1.131 -1.694 1.097 1.00 0.00 C ATOM 197 C LEU A 11 -0.993 -2.507 -0.183 1.00 0.00 C ATOM 198 O LEU A 11 -1.430 -3.656 -0.252 1.00 0.00 O ATOM 199 CB LEU A 11 -2.431 -0.885 1.075 1.00 0.00 C ATOM 200 CG LEU A 11 -3.526 -1.392 2.015 1.00 0.00 C ATOM 201 CD1 LEU A 11 -3.807 -2.865 1.761 1.00 0.00 C ATOM 202 CD2 LEU A 11 -3.128 -1.166 3.466 1.00 0.00 C ATOM 0 H LEU A 11 -0.211 0.184 1.205 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.163 -2.377 1.946 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.202 0.149 1.333 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.821 -0.880 0.057 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.438 -0.830 1.817 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.589 -3.208 2.439 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.135 -3.000 0.730 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.899 -3.443 1.932 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.918 -1.532 4.121 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.203 -1.703 3.677 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.977 -0.101 3.640 1.00 0.00 H new ATOM 214 N PHE A 12 -0.370 -1.906 -1.195 1.00 0.00 N ATOM 215 CA PHE A 12 -0.165 -2.583 -2.467 1.00 0.00 C ATOM 216 C PHE A 12 0.758 -3.781 -2.286 1.00 0.00 C ATOM 217 O PHE A 12 0.604 -4.803 -2.955 1.00 0.00 O ATOM 218 CB PHE A 12 0.422 -1.618 -3.499 1.00 0.00 C ATOM 219 CG PHE A 12 0.361 -2.135 -4.908 1.00 0.00 C ATOM 220 CD1 PHE A 12 1.350 -2.974 -5.395 1.00 0.00 C ATOM 221 CD2 PHE A 12 -0.686 -1.783 -5.745 1.00 0.00 C ATOM 222 CE1 PHE A 12 1.297 -3.452 -6.691 1.00 0.00 C ATOM 223 CE2 PHE A 12 -0.745 -2.257 -7.041 1.00 0.00 C ATOM 224 CZ PHE A 12 0.248 -3.093 -7.515 1.00 0.00 C ATOM 0 H PHE A 12 -0.001 -0.956 -1.156 1.00 0.00 H new ATOM 0 HA PHE A 12 -1.131 -2.935 -2.829 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.115 -0.671 -3.445 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.461 -1.411 -3.241 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.172 -3.258 -4.755 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.465 -1.130 -5.380 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.075 -4.105 -7.059 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.566 -1.975 -7.683 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.204 -3.465 -8.528 1.00 0.00 H new ATOM 234 N SER A 13 1.713 -3.652 -1.370 1.00 0.00 N ATOM 235 CA SER A 13 2.653 -4.731 -1.095 1.00 0.00 C ATOM 236 C SER A 13 1.923 -5.930 -0.506 1.00 0.00 C ATOM 237 O SER A 13 2.269 -7.078 -0.781 1.00 0.00 O ATOM 238 CB SER A 13 3.746 -4.258 -0.136 1.00 0.00 C ATOM 239 OG SER A 13 4.726 -5.263 0.056 1.00 0.00 O ATOM 0 H SER A 13 1.855 -2.813 -0.808 1.00 0.00 H new ATOM 0 HA SER A 13 3.119 -5.029 -2.034 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.216 -3.358 -0.531 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.302 -3.991 0.823 1.00 0.00 H new ATOM 0 HG SER A 13 5.414 -4.935 0.672 1.00 0.00 H new ATOM 245 N LYS A 14 0.902 -5.654 0.300 1.00 0.00 N ATOM 246 CA LYS A 14 0.115 -6.712 0.918 1.00 0.00 C ATOM 247 C LYS A 14 -0.635 -7.501 -0.147 1.00 0.00 C ATOM 248 O LYS A 14 -0.810 -8.714 -0.028 1.00 0.00 O ATOM 249 CB LYS A 14 -0.870 -6.124 1.932 1.00 0.00 C ATOM 250 CG LYS A 14 -0.425 -6.287 3.377 1.00 0.00 C ATOM 251 CD LYS A 14 -1.168 -7.422 4.064 1.00 0.00 C ATOM 252 CE LYS A 14 -0.971 -7.384 5.571 1.00 0.00 C ATOM 253 NZ LYS A 14 -0.963 -8.750 6.164 1.00 0.00 N ATOM 0 H LYS A 14 0.602 -4.709 0.539 1.00 0.00 H new ATOM 0 HA LYS A 14 0.792 -7.386 1.443 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.007 -5.064 1.720 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.841 -6.603 1.803 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.647 -6.481 3.409 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.597 -5.357 3.919 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.231 -7.355 3.833 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.817 -8.377 3.674 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.031 -6.882 5.802 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.767 -6.795 6.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.826 -8.681 7.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.869 -9.220 5.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.188 -9.304 5.748 1.00 0.00 H new ATOM 267 N ILE A 15 -1.065 -6.805 -1.194 1.00 0.00 N ATOM 268 CA ILE A 15 -1.784 -7.442 -2.286 1.00 0.00 C ATOM 269 C ILE A 15 -0.871 -8.404 -3.036 1.00 0.00 C ATOM 270 O ILE A 15 -1.319 -9.427 -3.554 1.00 0.00 O ATOM 271 CB ILE A 15 -2.343 -6.400 -3.272 1.00 0.00 C ATOM 272 CG1 ILE A 15 -3.129 -5.324 -2.514 1.00 0.00 C ATOM 273 CG2 ILE A 15 -3.215 -7.074 -4.324 1.00 0.00 C ATOM 274 CD1 ILE A 15 -4.512 -5.765 -2.080 1.00 0.00 C ATOM 0 H ILE A 15 -0.927 -5.801 -1.307 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.617 -7.993 -1.850 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.510 -5.919 -3.785 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.560 -5.026 -1.633 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.222 -4.442 -3.147 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.601 -6.322 -5.012 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.621 -7.801 -4.877 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.047 -7.581 -3.836 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.005 -4.949 -1.551 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.100 -6.035 -2.957 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.428 -6.628 -1.419 1.00 0.00 H new ATOM 286 N TRP A 16 0.417 -8.073 -3.079 1.00 0.00 N ATOM 287 CA TRP A 16 1.396 -8.913 -3.755 1.00 0.00 C ATOM 288 C TRP A 16 1.595 -10.215 -2.989 1.00 0.00 C ATOM 289 O TRP A 16 1.854 -11.263 -3.581 1.00 0.00 O ATOM 290 CB TRP A 16 2.729 -8.175 -3.890 1.00 0.00 C ATOM 291 CG TRP A 16 3.627 -8.758 -4.938 1.00 0.00 C ATOM 292 CD1 TRP A 16 4.930 -9.135 -4.785 1.00 0.00 C ATOM 293 CD2 TRP A 16 3.288 -9.028 -6.303 1.00 0.00 C ATOM 294 NE1 TRP A 16 5.422 -9.624 -5.971 1.00 0.00 N ATOM 295 CE2 TRP A 16 4.433 -9.568 -6.918 1.00 0.00 C ATOM 296 CE3 TRP A 16 2.127 -8.866 -7.065 1.00 0.00 C ATOM 297 CZ2 TRP A 16 4.450 -9.947 -8.258 1.00 0.00 C ATOM 298 CZ3 TRP A 16 2.146 -9.242 -8.395 1.00 0.00 C ATOM 299 CH2 TRP A 16 3.300 -9.778 -8.979 1.00 0.00 C ATOM 0 H TRP A 16 0.804 -7.231 -2.654 1.00 0.00 H new ATOM 0 HA TRP A 16 1.022 -9.145 -4.752 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.535 -7.129 -4.129 1.00 0.00 H new ATOM 0 HB3 TRP A 16 3.244 -8.192 -2.930 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.492 -9.060 -3.866 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.369 -9.972 -6.122 1.00 0.00 H new ATOM 0 HE3 TRP A 16 1.232 -8.455 -6.623 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 5.339 -10.359 -8.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.256 -9.120 -8.994 1.00 0.00 H new ATOM 0 HH2 TRP A 16 3.282 -10.064 -10.020 1.00 0.00 H new ATOM 310 N ASN A 17 1.465 -10.141 -1.668 1.00 0.00 N ATOM 311 CA ASN A 17 1.622 -11.315 -0.819 1.00 0.00 C ATOM 312 C ASN A 17 0.432 -12.256 -0.979 1.00 0.00 C ATOM 313 O ASN A 17 0.563 -13.470 -0.826 1.00 0.00 O ATOM 314 CB ASN A 17 1.767 -10.896 0.646 1.00 0.00 C ATOM 315 CG ASN A 17 3.211 -10.907 1.110 1.00 0.00 C ATOM 316 OD1 ASN A 17 4.098 -10.392 0.429 1.00 0.00 O ATOM 317 ND2 ASN A 17 3.453 -11.497 2.274 1.00 0.00 N ATOM 0 H ASN A 17 1.251 -9.281 -1.163 1.00 0.00 H new ATOM 0 HA ASN A 17 2.525 -11.842 -1.126 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.353 -9.896 0.778 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.182 -11.568 1.273 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.405 -11.537 2.638 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.687 -11.911 2.805 1.00 0.00 H new ATOM 324 N TRP A 18 -0.728 -11.686 -1.292 1.00 0.00 N ATOM 325 CA TRP A 18 -1.941 -12.473 -1.477 1.00 0.00 C ATOM 326 C TRP A 18 -1.968 -13.109 -2.863 1.00 0.00 C ATOM 327 O TRP A 18 -2.532 -14.187 -3.051 1.00 0.00 O ATOM 328 CB TRP A 18 -3.178 -11.594 -1.280 1.00 0.00 C ATOM 329 CG TRP A 18 -4.469 -12.340 -1.428 1.00 0.00 C ATOM 330 CD1 TRP A 18 -5.058 -13.152 -0.501 1.00 0.00 C ATOM 331 CD2 TRP A 18 -5.331 -12.344 -2.572 1.00 0.00 C ATOM 332 NE1 TRP A 18 -6.234 -13.660 -0.998 1.00 0.00 N ATOM 333 CE2 TRP A 18 -6.424 -13.179 -2.267 1.00 0.00 C ATOM 334 CE3 TRP A 18 -5.287 -11.723 -3.823 1.00 0.00 C ATOM 335 CZ2 TRP A 18 -7.461 -13.407 -3.169 1.00 0.00 C ATOM 336 CZ3 TRP A 18 -6.317 -11.950 -4.717 1.00 0.00 C ATOM 337 CH2 TRP A 18 -7.391 -12.785 -4.385 1.00 0.00 C ATOM 0 H TRP A 18 -0.853 -10.682 -1.423 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.948 -13.269 -0.732 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.140 -11.143 -0.289 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.154 -10.778 -2.003 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.658 -13.364 0.479 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -6.863 -14.292 -0.503 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.463 -11.077 -4.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.290 -14.052 -2.917 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.293 -11.476 -5.687 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.181 -12.941 -5.105 1.00 0.00 H new ATOM 348 N LYS A 19 -1.353 -12.435 -3.831 1.00 0.00 N ATOM 349 CA LYS A 19 -1.307 -12.937 -5.200 1.00 0.00 C ATOM 350 C LYS A 19 -0.257 -14.035 -5.341 1.00 0.00 C ATOM 351 O LYS A 19 0.873 -13.779 -5.757 1.00 0.00 O ATOM 352 CB LYS A 19 -1.004 -11.798 -6.175 1.00 0.00 C ATOM 353 CG LYS A 19 -1.670 -11.965 -7.531 1.00 0.00 C ATOM 354 CD LYS A 19 -0.802 -11.414 -8.652 1.00 0.00 C ATOM 355 CE LYS A 19 -1.373 -10.123 -9.218 1.00 0.00 C ATOM 356 NZ LYS A 19 -1.475 -9.059 -8.181 1.00 0.00 N ATOM 0 H LYS A 19 -0.881 -11.542 -3.693 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.283 -13.359 -5.438 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.330 -10.856 -5.733 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.075 -11.728 -6.315 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.871 -13.021 -7.711 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.632 -11.453 -7.530 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.206 -11.234 -8.278 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.719 -12.155 -9.447 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.741 -9.774 -10.035 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.360 -10.316 -9.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.739 -8.159 -8.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.200 -9.323 -7.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.558 -8.951 -7.703 1.00 0.00 H new