USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=3 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 Set 1.1: A 14 LYS NZ :NH3+ 138:sc= -0.0186 (180deg=-0.158) USER MOD Set 1.2: A 17 ASN : amide:sc=-0.00124 X(o=-0.02,f=-0.12) 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 19 LYS NZ :NH3+ -149:sc=-0.00705 (180deg=-0.143) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -0.912 10.582 2.661 1.00 0.00 N ATOM 58 CA VAL A 4 -1.333 9.591 1.683 1.00 0.00 C ATOM 59 C VAL A 4 -0.403 8.390 1.809 1.00 0.00 C ATOM 60 O VAL A 4 -0.687 7.296 1.325 1.00 0.00 O ATOM 61 CB VAL A 4 -1.284 10.142 0.244 1.00 0.00 C ATOM 62 CG1 VAL A 4 0.115 10.631 -0.098 1.00 0.00 C ATOM 63 CG2 VAL A 4 -1.747 9.086 -0.750 1.00 0.00 C ATOM 0 HA VAL A 4 -2.368 9.312 1.881 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.964 10.992 0.179 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.127 11.016 -1.118 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.402 11.424 0.592 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.820 9.804 -0.014 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.705 9.494 -1.760 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.097 8.214 -0.684 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.771 8.793 -0.519 1.00 0.00 H new ATOM 73 N PHE A 5 0.712 8.633 2.501 1.00 0.00 N ATOM 74 CA PHE A 5 1.727 7.635 2.771 1.00 0.00 C ATOM 75 C PHE A 5 1.112 6.325 3.235 1.00 0.00 C ATOM 76 O PHE A 5 1.673 5.249 3.032 1.00 0.00 O ATOM 77 CB PHE A 5 2.671 8.193 3.838 1.00 0.00 C ATOM 78 CG PHE A 5 3.912 7.372 4.043 1.00 0.00 C ATOM 79 CD1 PHE A 5 4.671 6.956 2.961 1.00 0.00 C ATOM 80 CD2 PHE A 5 4.320 7.017 5.319 1.00 0.00 C ATOM 81 CE1 PHE A 5 5.813 6.200 3.147 1.00 0.00 C ATOM 82 CE2 PHE A 5 5.461 6.261 5.511 1.00 0.00 C ATOM 83 CZ PHE A 5 6.209 5.853 4.424 1.00 0.00 C ATOM 0 H PHE A 5 0.931 9.549 2.893 1.00 0.00 H new ATOM 0 HA PHE A 5 2.275 7.420 1.854 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.960 9.206 3.559 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.133 8.263 4.784 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.367 7.226 1.960 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.740 7.335 6.173 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.395 5.881 2.295 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.767 5.989 6.510 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.102 5.264 4.572 1.00 0.00 H new ATOM 93 N LYS A 6 -0.048 6.434 3.846 1.00 0.00 N ATOM 94 CA LYS A 6 -0.770 5.269 4.338 1.00 0.00 C ATOM 95 C LYS A 6 -1.224 4.404 3.171 1.00 0.00 C ATOM 96 O LYS A 6 -1.170 3.176 3.237 1.00 0.00 O ATOM 97 CB LYS A 6 -1.975 5.698 5.177 1.00 0.00 C ATOM 98 CG LYS A 6 -2.483 4.612 6.112 1.00 0.00 C ATOM 99 CD LYS A 6 -3.627 5.114 6.978 1.00 0.00 C ATOM 100 CE LYS A 6 -4.448 3.963 7.538 1.00 0.00 C ATOM 101 NZ LYS A 6 -3.874 3.439 8.809 1.00 0.00 N ATOM 0 H LYS A 6 -0.518 7.323 4.017 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.099 4.687 4.970 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.704 6.575 5.765 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.783 5.999 4.510 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.816 3.754 5.528 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.668 4.267 6.748 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.229 5.711 7.798 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.270 5.769 6.390 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.471 4.297 7.712 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.496 3.160 6.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.462 2.656 9.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.907 3.096 8.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.852 4.199 9.519 1.00 0.00 H new ATOM 115 N ARG A 7 -1.657 5.055 2.096 1.00 0.00 N ATOM 116 CA ARG A 7 -2.102 4.341 0.908 1.00 0.00 C ATOM 117 C ARG A 7 -0.961 3.501 0.346 1.00 0.00 C ATOM 118 O ARG A 7 -1.181 2.417 -0.194 1.00 0.00 O ATOM 119 CB ARG A 7 -2.605 5.321 -0.154 1.00 0.00 C ATOM 120 CG ARG A 7 -4.121 5.381 -0.257 1.00 0.00 C ATOM 121 CD ARG A 7 -4.592 5.214 -1.693 1.00 0.00 C ATOM 122 NE ARG A 7 -3.893 6.115 -2.606 1.00 0.00 N ATOM 123 CZ ARG A 7 -4.296 6.370 -3.849 1.00 0.00 C ATOM 124 NH1 ARG A 7 -5.391 5.794 -4.330 1.00 0.00 N ATOM 125 NH2 ARG A 7 -3.603 7.203 -4.613 1.00 0.00 N ATOM 0 H ARG A 7 -1.709 6.071 2.024 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.925 3.683 1.188 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.225 6.317 0.073 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.194 5.037 -1.123 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.560 4.599 0.363 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.475 6.335 0.134 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.434 4.183 -2.009 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.664 5.403 -1.747 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.047 6.576 -2.272 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.928 5.153 -3.747 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.695 5.993 -5.283 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.761 7.649 -4.248 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.912 7.398 -5.565 1.00 0.00 H new ATOM 139 N LEU A 8 0.262 4.008 0.488 1.00 0.00 N ATOM 140 CA LEU A 8 1.438 3.299 0.004 1.00 0.00 C ATOM 141 C LEU A 8 1.587 1.969 0.729 1.00 0.00 C ATOM 142 O LEU A 8 1.891 0.946 0.116 1.00 0.00 O ATOM 143 CB LEU A 8 2.694 4.150 0.199 1.00 0.00 C ATOM 144 CG LEU A 8 3.823 3.874 -0.795 1.00 0.00 C ATOM 145 CD1 LEU A 8 4.185 2.396 -0.795 1.00 0.00 C ATOM 146 CD2 LEU A 8 3.424 4.327 -2.192 1.00 0.00 C ATOM 0 H LEU A 8 0.461 4.904 0.933 1.00 0.00 H new ATOM 0 HA LEU A 8 1.311 3.106 -1.061 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.417 5.202 0.128 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.071 3.988 1.209 1.00 0.00 H new ATOM 0 HG LEU A 8 4.701 4.442 -0.486 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.990 2.219 -1.508 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.512 2.102 0.202 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.312 1.808 -1.079 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.239 4.123 -2.887 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.533 3.786 -2.509 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.215 5.397 -2.182 1.00 0.00 H new ATOM 158 N GLU A 9 1.356 1.986 2.039 1.00 0.00 N ATOM 159 CA GLU A 9 1.451 0.774 2.839 1.00 0.00 C ATOM 160 C GLU A 9 0.353 -0.203 2.440 1.00 0.00 C ATOM 161 O GLU A 9 0.533 -1.419 2.506 1.00 0.00 O ATOM 162 CB GLU A 9 1.351 1.105 4.330 1.00 0.00 C ATOM 163 CG GLU A 9 2.678 1.009 5.065 1.00 0.00 C ATOM 164 CD GLU A 9 3.259 -0.392 5.037 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.927 -0.738 4.041 1.00 0.00 O ATOM 166 OE2 GLU A 9 3.045 -1.142 6.013 1.00 0.00 O ATOM 0 H GLU A 9 1.103 2.823 2.565 1.00 0.00 H new ATOM 0 HA GLU A 9 2.420 0.310 2.654 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.954 2.114 4.444 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.637 0.427 4.797 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.389 1.702 4.616 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.539 1.320 6.100 1.00 0.00 H new ATOM 173 N LYS A 10 -0.782 0.341 2.010 1.00 0.00 N ATOM 174 CA LYS A 10 -1.903 -0.481 1.583 1.00 0.00 C ATOM 175 C LYS A 10 -1.567 -1.179 0.272 1.00 0.00 C ATOM 176 O LYS A 10 -1.991 -2.309 0.031 1.00 0.00 O ATOM 177 CB LYS A 10 -3.162 0.373 1.418 1.00 0.00 C ATOM 178 CG LYS A 10 -4.454 -0.406 1.611 1.00 0.00 C ATOM 179 CD LYS A 10 -5.463 0.380 2.432 1.00 0.00 C ATOM 180 CE LYS A 10 -6.450 -0.541 3.131 1.00 0.00 C ATOM 181 NZ LYS A 10 -7.293 0.191 4.115 1.00 0.00 N ATOM 0 H LYS A 10 -0.947 1.346 1.949 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.094 -1.234 2.348 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.131 1.193 2.135 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.161 0.819 0.423 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.883 -0.646 0.638 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.238 -1.352 2.107 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.939 0.984 3.173 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.003 1.069 1.783 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.090 -1.017 2.388 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.906 -1.336 3.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.952 -0.473 4.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.685 0.625 4.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.832 0.934 3.626 1.00 0.00 H new ATOM 195 N LEU A 11 -0.790 -0.500 -0.567 1.00 0.00 N ATOM 196 CA LEU A 11 -0.384 -1.059 -1.848 1.00 0.00 C ATOM 197 C LEU A 11 0.536 -2.254 -1.632 1.00 0.00 C ATOM 198 O LEU A 11 0.519 -3.212 -2.405 1.00 0.00 O ATOM 199 CB LEU A 11 0.318 0.005 -2.697 1.00 0.00 C ATOM 200 CG LEU A 11 -0.372 0.335 -4.021 1.00 0.00 C ATOM 201 CD1 LEU A 11 -1.768 0.886 -3.773 1.00 0.00 C ATOM 202 CD2 LEU A 11 0.459 1.326 -4.821 1.00 0.00 C ATOM 0 H LEU A 11 -0.431 0.436 -0.381 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.275 -1.394 -2.380 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.401 0.920 -2.110 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.333 -0.332 -2.908 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.464 -0.584 -4.600 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.243 1.115 -4.727 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.363 0.144 -3.240 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.700 1.794 -3.174 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.047 1.550 -5.760 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.582 2.245 -4.247 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.438 0.895 -5.030 1.00 0.00 H new ATOM 214 N PHE A 12 1.331 -2.197 -0.567 1.00 0.00 N ATOM 215 CA PHE A 12 2.246 -3.283 -0.246 1.00 0.00 C ATOM 216 C PHE A 12 1.466 -4.524 0.165 1.00 0.00 C ATOM 217 O PHE A 12 1.875 -5.650 -0.116 1.00 0.00 O ATOM 218 CB PHE A 12 3.201 -2.867 0.874 1.00 0.00 C ATOM 219 CG PHE A 12 4.536 -3.553 0.810 1.00 0.00 C ATOM 220 CD1 PHE A 12 5.320 -3.466 -0.329 1.00 0.00 C ATOM 221 CD2 PHE A 12 5.007 -4.283 1.889 1.00 0.00 C ATOM 222 CE1 PHE A 12 6.549 -4.096 -0.391 1.00 0.00 C ATOM 223 CE2 PHE A 12 6.234 -4.915 1.834 1.00 0.00 C ATOM 224 CZ PHE A 12 7.007 -4.821 0.692 1.00 0.00 C ATOM 0 H PHE A 12 1.359 -1.413 0.085 1.00 0.00 H new ATOM 0 HA PHE A 12 2.833 -3.513 -1.135 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.353 -1.789 0.829 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.736 -3.083 1.836 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.967 -2.900 -1.178 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.408 -4.359 2.784 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.150 -4.021 -1.285 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.589 -5.482 2.682 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.967 -5.313 0.646 1.00 0.00 H new ATOM 234 N SER A 13 0.330 -4.308 0.821 1.00 0.00 N ATOM 235 CA SER A 13 -0.516 -5.409 1.257 1.00 0.00 C ATOM 236 C SER A 13 -1.100 -6.131 0.051 1.00 0.00 C ATOM 237 O SER A 13 -1.304 -7.345 0.079 1.00 0.00 O ATOM 238 CB SER A 13 -1.640 -4.896 2.160 1.00 0.00 C ATOM 239 OG SER A 13 -1.132 -4.456 3.407 1.00 0.00 O ATOM 0 H SER A 13 -0.024 -3.382 1.061 1.00 0.00 H new ATOM 0 HA SER A 13 0.094 -6.110 1.827 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.161 -4.076 1.666 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.372 -5.688 2.321 1.00 0.00 H new ATOM 0 HG SER A 13 -1.870 -4.132 3.965 1.00 0.00 H new ATOM 245 N LYS A 14 -1.357 -5.377 -1.014 1.00 0.00 N ATOM 246 CA LYS A 14 -1.904 -5.950 -2.235 1.00 0.00 C ATOM 247 C LYS A 14 -0.893 -6.896 -2.871 1.00 0.00 C ATOM 248 O LYS A 14 -1.263 -7.900 -3.479 1.00 0.00 O ATOM 249 CB LYS A 14 -2.289 -4.843 -3.220 1.00 0.00 C ATOM 250 CG LYS A 14 -3.782 -4.772 -3.500 1.00 0.00 C ATOM 251 CD LYS A 14 -4.259 -5.981 -4.288 1.00 0.00 C ATOM 252 CE LYS A 14 -5.698 -6.334 -3.949 1.00 0.00 C ATOM 253 NZ LYS A 14 -5.821 -6.917 -2.584 1.00 0.00 N ATOM 0 H LYS A 14 -1.195 -4.371 -1.054 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.801 -6.515 -1.982 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.956 -3.884 -2.824 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.759 -5.002 -4.159 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.327 -4.712 -2.558 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.006 -3.862 -4.057 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.175 -5.777 -5.355 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.614 -6.833 -4.075 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.317 -5.440 -4.019 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.080 -7.044 -4.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.658 -6.520 -2.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.921 -7.950 -2.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.970 -6.689 -2.031 1.00 0.00 H new ATOM 267 N ILE A 15 0.388 -6.573 -2.716 1.00 0.00 N ATOM 268 CA ILE A 15 1.451 -7.400 -3.265 1.00 0.00 C ATOM 269 C ILE A 15 1.492 -8.752 -2.562 1.00 0.00 C ATOM 270 O ILE A 15 1.837 -9.767 -3.166 1.00 0.00 O ATOM 271 CB ILE A 15 2.823 -6.714 -3.127 1.00 0.00 C ATOM 272 CG1 ILE A 15 2.757 -5.286 -3.681 1.00 0.00 C ATOM 273 CG2 ILE A 15 3.900 -7.525 -3.835 1.00 0.00 C ATOM 274 CD1 ILE A 15 2.787 -5.212 -5.194 1.00 0.00 C ATOM 0 H ILE A 15 0.712 -5.745 -2.215 1.00 0.00 H new ATOM 0 HA ILE A 15 1.238 -7.545 -4.324 1.00 0.00 H new ATOM 0 HB ILE A 15 3.084 -6.660 -2.070 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.845 -4.809 -3.322 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.594 -4.713 -3.282 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.862 -7.025 -3.727 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.956 -8.520 -3.393 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.653 -7.612 -4.893 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.737 -4.170 -5.508 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.711 -5.658 -5.562 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.935 -5.755 -5.602 1.00 0.00 H new ATOM 286 N TRP A 16 1.126 -8.757 -1.284 1.00 0.00 N ATOM 287 CA TRP A 16 1.109 -9.986 -0.502 1.00 0.00 C ATOM 288 C TRP A 16 0.004 -10.913 -0.995 1.00 0.00 C ATOM 289 O TRP A 16 0.136 -12.136 -0.942 1.00 0.00 O ATOM 290 CB TRP A 16 0.906 -9.671 0.982 1.00 0.00 C ATOM 291 CG TRP A 16 2.189 -9.558 1.746 1.00 0.00 C ATOM 292 CD1 TRP A 16 2.728 -8.424 2.281 1.00 0.00 C ATOM 293 CD2 TRP A 16 3.097 -10.621 2.059 1.00 0.00 C ATOM 294 NE1 TRP A 16 3.915 -8.716 2.908 1.00 0.00 N ATOM 295 CE2 TRP A 16 4.163 -10.058 2.786 1.00 0.00 C ATOM 296 CE3 TRP A 16 3.111 -11.994 1.796 1.00 0.00 C ATOM 297 CZ2 TRP A 16 5.231 -10.820 3.252 1.00 0.00 C ATOM 298 CZ3 TRP A 16 4.172 -12.749 2.260 1.00 0.00 C ATOM 299 CH2 TRP A 16 5.219 -12.161 2.981 1.00 0.00 C ATOM 0 H TRP A 16 0.838 -7.925 -0.770 1.00 0.00 H new ATOM 0 HA TRP A 16 2.069 -10.487 -0.626 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.353 -8.737 1.075 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.292 -10.452 1.431 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.286 -7.441 2.220 1.00 0.00 H new ATOM 0 HE1 TRP A 16 4.514 -8.043 3.386 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.308 -12.456 1.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.040 -10.369 3.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.194 -13.811 2.063 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.033 -12.779 3.330 1.00 0.00 H new ATOM 310 N ASN A 17 -1.082 -10.321 -1.482 1.00 0.00 N ATOM 311 CA ASN A 17 -2.208 -11.091 -1.993 1.00 0.00 C ATOM 312 C ASN A 17 -1.851 -11.748 -3.322 1.00 0.00 C ATOM 313 O ASN A 17 -2.360 -12.819 -3.654 1.00 0.00 O ATOM 314 CB ASN A 17 -3.433 -10.192 -2.167 1.00 0.00 C ATOM 315 CG ASN A 17 -4.267 -10.098 -0.905 1.00 0.00 C ATOM 316 OD1 ASN A 17 -4.713 -11.111 -0.365 1.00 0.00 O ATOM 317 ND2 ASN A 17 -4.483 -8.878 -0.426 1.00 0.00 N ATOM 0 H ASN A 17 -1.205 -9.310 -1.533 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.443 -11.872 -1.270 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.108 -9.193 -2.459 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.050 -10.577 -2.979 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.037 -8.753 0.421 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.094 -8.066 -0.905 1.00 0.00 H new ATOM 324 N TRP A 18 -0.971 -11.099 -4.079 1.00 0.00 N ATOM 325 CA TRP A 18 -0.543 -11.621 -5.371 1.00 0.00 C ATOM 326 C TRP A 18 0.550 -12.671 -5.197 1.00 0.00 C ATOM 327 O TRP A 18 0.641 -13.621 -5.974 1.00 0.00 O ATOM 328 CB TRP A 18 -0.041 -10.482 -6.262 1.00 0.00 C ATOM 329 CG TRP A 18 -0.863 -10.291 -7.500 1.00 0.00 C ATOM 330 CD1 TRP A 18 -2.158 -9.866 -7.567 1.00 0.00 C ATOM 331 CD2 TRP A 18 -0.445 -10.521 -8.851 1.00 0.00 C ATOM 332 NE1 TRP A 18 -2.572 -9.817 -8.877 1.00 0.00 N ATOM 333 CE2 TRP A 18 -1.538 -10.214 -9.683 1.00 0.00 C ATOM 334 CE3 TRP A 18 0.747 -10.956 -9.437 1.00 0.00 C ATOM 335 CZ2 TRP A 18 -1.473 -10.329 -11.070 1.00 0.00 C ATOM 336 CZ3 TRP A 18 0.811 -11.069 -10.813 1.00 0.00 C ATOM 337 CH2 TRP A 18 -0.293 -10.756 -11.616 1.00 0.00 C ATOM 0 H TRP A 18 -0.541 -10.211 -3.819 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.401 -12.094 -5.849 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.040 -9.555 -5.689 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.992 -10.682 -6.547 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.769 -9.606 -6.715 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.498 -9.532 -9.197 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.603 -11.200 -8.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.323 -10.090 -11.692 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 1.727 -11.404 -11.277 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -0.211 -10.854 -12.688 1.00 0.00 H new ATOM 348 N LYS A 19 1.377 -12.492 -4.172 1.00 0.00 N ATOM 349 CA LYS A 19 2.464 -13.424 -3.895 1.00 0.00 C ATOM 350 C LYS A 19 1.972 -14.601 -3.059 1.00 0.00 C ATOM 351 O LYS A 19 0.926 -14.525 -2.413 1.00 0.00 O ATOM 352 CB LYS A 19 3.604 -12.708 -3.168 1.00 0.00 C ATOM 353 CG LYS A 19 4.201 -11.557 -3.961 1.00 0.00 C ATOM 354 CD LYS A 19 5.124 -10.709 -3.102 1.00 0.00 C ATOM 355 CE LYS A 19 6.381 -11.470 -2.714 1.00 0.00 C ATOM 356 NZ LYS A 19 6.271 -12.068 -1.355 1.00 0.00 N ATOM 0 H LYS A 19 1.315 -11.710 -3.520 1.00 0.00 H new ATOM 0 HA LYS A 19 2.833 -13.807 -4.847 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.235 -12.329 -2.215 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.390 -13.429 -2.942 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.755 -11.950 -4.814 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.400 -10.935 -4.360 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.398 -9.804 -3.645 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.597 -10.393 -2.202 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.568 -12.258 -3.443 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.237 -10.797 -2.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.212 -12.104 -0.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.637 -11.487 -0.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.887 -13.031 -1.430 1.00 0.00 H new