USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 156 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= -0.233 K(o=-0.23,f=-1.7!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -4.303 4.828 -7.969 1.00 0.00 N ATOM 58 CA VAL A 4 -4.632 4.502 -6.591 1.00 0.00 C ATOM 59 C VAL A 4 -3.511 3.630 -6.037 1.00 0.00 C ATOM 60 O VAL A 4 -3.391 3.413 -4.831 1.00 0.00 O ATOM 61 CB VAL A 4 -5.977 3.758 -6.477 1.00 0.00 C ATOM 62 CG1 VAL A 4 -5.953 2.477 -7.297 1.00 0.00 C ATOM 63 CG2 VAL A 4 -6.302 3.462 -5.021 1.00 0.00 C ATOM 0 HA VAL A 4 -4.731 5.427 -6.023 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.761 4.401 -6.877 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -6.912 1.967 -7.203 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.772 2.719 -8.344 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -5.158 1.826 -6.932 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.255 2.936 -4.961 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.517 2.840 -4.592 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.368 4.397 -4.465 1.00 0.00 H new ATOM 73 N PHE A 5 -2.683 3.154 -6.968 1.00 0.00 N ATOM 74 CA PHE A 5 -1.535 2.319 -6.678 1.00 0.00 C ATOM 75 C PHE A 5 -0.717 2.866 -5.519 1.00 0.00 C ATOM 76 O PHE A 5 -0.037 2.124 -4.811 1.00 0.00 O ATOM 77 CB PHE A 5 -0.679 2.228 -7.944 1.00 0.00 C ATOM 78 CG PHE A 5 0.423 1.212 -7.862 1.00 0.00 C ATOM 79 CD1 PHE A 5 0.183 -0.115 -8.182 1.00 0.00 C ATOM 80 CD2 PHE A 5 1.697 1.583 -7.464 1.00 0.00 C ATOM 81 CE1 PHE A 5 1.195 -1.053 -8.107 1.00 0.00 C ATOM 82 CE2 PHE A 5 2.712 0.649 -7.387 1.00 0.00 C ATOM 83 CZ PHE A 5 2.461 -0.671 -7.709 1.00 0.00 C ATOM 0 H PHE A 5 -2.801 3.347 -7.963 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.879 1.329 -6.379 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.323 1.984 -8.789 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.243 3.206 -8.147 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.805 -0.419 -8.493 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.899 2.613 -7.211 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.996 -2.084 -8.359 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.701 0.950 -7.075 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.253 -1.403 -7.650 1.00 0.00 H new ATOM 93 N LYS A 6 -0.800 4.165 -5.333 1.00 0.00 N ATOM 94 CA LYS A 6 -0.083 4.833 -4.257 1.00 0.00 C ATOM 95 C LYS A 6 -0.678 4.443 -2.913 1.00 0.00 C ATOM 96 O LYS A 6 0.046 4.193 -1.949 1.00 0.00 O ATOM 97 CB LYS A 6 -0.134 6.351 -4.441 1.00 0.00 C ATOM 98 CG LYS A 6 1.162 7.056 -4.070 1.00 0.00 C ATOM 99 CD LYS A 6 0.991 7.931 -2.838 1.00 0.00 C ATOM 100 CE LYS A 6 2.331 8.261 -2.200 1.00 0.00 C ATOM 101 NZ LYS A 6 2.802 7.173 -1.299 1.00 0.00 N ATOM 0 H LYS A 6 -1.360 4.788 -5.915 1.00 0.00 H new ATOM 0 HA LYS A 6 0.960 4.518 -4.285 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.374 6.574 -5.481 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.944 6.755 -3.833 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.940 6.315 -3.886 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.497 7.668 -4.908 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.481 8.854 -3.114 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.357 7.421 -2.113 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.072 8.432 -2.981 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.245 9.189 -1.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.718 7.438 -0.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.108 7.027 -0.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.909 6.293 -1.844 1.00 0.00 H new ATOM 115 N ARG A 7 -2.004 4.372 -2.860 1.00 0.00 N ATOM 116 CA ARG A 7 -2.691 3.988 -1.638 1.00 0.00 C ATOM 117 C ARG A 7 -2.294 2.572 -1.246 1.00 0.00 C ATOM 118 O ARG A 7 -2.215 2.240 -0.063 1.00 0.00 O ATOM 119 CB ARG A 7 -4.207 4.075 -1.821 1.00 0.00 C ATOM 120 CG ARG A 7 -4.731 5.499 -1.897 1.00 0.00 C ATOM 121 CD ARG A 7 -6.251 5.535 -1.872 1.00 0.00 C ATOM 122 NE ARG A 7 -6.788 6.606 -2.708 1.00 0.00 N ATOM 123 CZ ARG A 7 -8.079 6.922 -2.769 1.00 0.00 C ATOM 124 NH1 ARG A 7 -8.968 6.253 -2.046 1.00 0.00 N ATOM 125 NH2 ARG A 7 -8.483 7.911 -3.554 1.00 0.00 N ATOM 0 H ARG A 7 -2.620 4.575 -3.647 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.400 4.676 -0.844 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.485 3.545 -2.732 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.694 3.561 -0.992 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.338 6.077 -1.061 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.370 5.973 -2.810 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.642 4.577 -2.215 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.593 5.670 -0.846 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.135 7.143 -3.278 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.663 5.492 -1.439 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.956 6.500 -2.097 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.804 8.430 -4.111 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.473 8.153 -3.601 1.00 0.00 H new ATOM 139 N LEU A 8 -2.031 1.742 -2.254 1.00 0.00 N ATOM 140 CA LEU A 8 -1.626 0.365 -2.017 1.00 0.00 C ATOM 141 C LEU A 8 -0.307 0.329 -1.255 1.00 0.00 C ATOM 142 O LEU A 8 -0.060 -0.582 -0.465 1.00 0.00 O ATOM 143 CB LEU A 8 -1.487 -0.387 -3.343 1.00 0.00 C ATOM 144 CG LEU A 8 -2.797 -0.915 -3.929 1.00 0.00 C ATOM 145 CD1 LEU A 8 -2.659 -1.145 -5.426 1.00 0.00 C ATOM 146 CD2 LEU A 8 -3.214 -2.198 -3.227 1.00 0.00 C ATOM 0 H LEU A 8 -2.092 2.002 -3.239 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.394 -0.124 -1.418 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.022 0.276 -4.072 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.808 -1.227 -3.197 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.573 -0.166 -3.768 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.601 -1.521 -5.825 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.406 -0.205 -5.917 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.870 -1.874 -5.611 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.148 -2.560 -3.656 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.438 -2.953 -3.357 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.355 -2.002 -2.164 1.00 0.00 H new ATOM 158 N GLU A 9 0.534 1.333 -1.491 1.00 0.00 N ATOM 159 CA GLU A 9 1.822 1.417 -0.816 1.00 0.00 C ATOM 160 C GLU A 9 1.628 1.604 0.682 1.00 0.00 C ATOM 161 O GLU A 9 2.348 1.015 1.489 1.00 0.00 O ATOM 162 CB GLU A 9 2.653 2.567 -1.388 1.00 0.00 C ATOM 163 CG GLU A 9 2.866 2.478 -2.890 1.00 0.00 C ATOM 164 CD GLU A 9 3.498 1.165 -3.312 1.00 0.00 C ATOM 165 OE1 GLU A 9 2.789 0.137 -3.306 1.00 0.00 O ATOM 166 OE2 GLU A 9 4.700 1.166 -3.649 1.00 0.00 O ATOM 0 H GLU A 9 0.346 2.095 -2.142 1.00 0.00 H new ATOM 0 HA GLU A 9 2.358 0.483 -0.984 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.160 3.511 -1.155 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.624 2.584 -0.893 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.908 2.596 -3.397 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.501 3.303 -3.213 1.00 0.00 H new ATOM 173 N LYS A 10 0.643 2.417 1.053 1.00 0.00 N ATOM 174 CA LYS A 10 0.356 2.659 2.460 1.00 0.00 C ATOM 175 C LYS A 10 -0.181 1.392 3.103 1.00 0.00 C ATOM 176 O LYS A 10 0.168 1.059 4.235 1.00 0.00 O ATOM 177 CB LYS A 10 -0.648 3.802 2.618 1.00 0.00 C ATOM 178 CG LYS A 10 -0.437 4.628 3.876 1.00 0.00 C ATOM 179 CD LYS A 10 -1.134 4.006 5.075 1.00 0.00 C ATOM 180 CE LYS A 10 -1.323 5.016 6.196 1.00 0.00 C ATOM 181 NZ LYS A 10 -2.528 4.716 7.018 1.00 0.00 N ATOM 0 H LYS A 10 0.035 2.915 0.403 1.00 0.00 H new ATOM 0 HA LYS A 10 1.281 2.947 2.960 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.581 4.456 1.749 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.657 3.389 2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.630 4.716 4.080 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.816 5.638 3.717 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.104 3.614 4.770 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.549 3.162 5.440 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.440 5.019 6.835 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.413 6.016 5.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.621 5.428 7.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.374 4.738 6.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.432 3.772 7.444 1.00 0.00 H new ATOM 195 N LEU A 11 -1.016 0.674 2.361 1.00 0.00 N ATOM 196 CA LEU A 11 -1.579 -0.574 2.851 1.00 0.00 C ATOM 197 C LEU A 11 -0.496 -1.640 2.929 1.00 0.00 C ATOM 198 O LEU A 11 -0.643 -2.642 3.630 1.00 0.00 O ATOM 199 CB LEU A 11 -2.724 -1.042 1.950 1.00 0.00 C ATOM 200 CG LEU A 11 -4.060 -0.336 2.185 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.875 -0.295 0.901 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.840 -1.029 3.292 1.00 0.00 C ATOM 0 H LEU A 11 -1.316 0.935 1.422 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.980 -0.405 3.850 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.431 -0.896 0.910 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.866 -2.113 2.094 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.859 0.689 2.496 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.822 0.211 1.087 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.320 0.246 0.135 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.068 -1.312 0.560 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.788 -0.514 3.446 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.031 -2.064 3.009 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.260 -1.006 4.215 1.00 0.00 H new ATOM 214 N PHE A 12 0.599 -1.404 2.218 1.00 0.00 N ATOM 215 CA PHE A 12 1.723 -2.328 2.216 1.00 0.00 C ATOM 216 C PHE A 12 2.486 -2.219 3.528 1.00 0.00 C ATOM 217 O PHE A 12 3.006 -3.210 4.041 1.00 0.00 O ATOM 218 CB PHE A 12 2.655 -2.036 1.037 1.00 0.00 C ATOM 219 CG PHE A 12 3.167 -3.273 0.356 1.00 0.00 C ATOM 220 CD1 PHE A 12 4.043 -4.127 1.006 1.00 0.00 C ATOM 221 CD2 PHE A 12 2.772 -3.581 -0.937 1.00 0.00 C ATOM 222 CE1 PHE A 12 4.515 -5.266 0.381 1.00 0.00 C ATOM 223 CE2 PHE A 12 3.241 -4.718 -1.567 1.00 0.00 C ATOM 224 CZ PHE A 12 4.114 -5.561 -0.907 1.00 0.00 C ATOM 0 H PHE A 12 0.732 -0.578 1.634 1.00 0.00 H new ATOM 0 HA PHE A 12 1.341 -3.343 2.110 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.125 -1.423 0.308 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.502 -1.449 1.391 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.361 -3.900 2.013 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.090 -2.925 -1.458 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.196 -5.924 0.899 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.925 -4.947 -2.574 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.482 -6.450 -1.398 1.00 0.00 H new ATOM 234 N SER A 13 2.539 -1.006 4.075 1.00 0.00 N ATOM 235 CA SER A 13 3.228 -0.775 5.337 1.00 0.00 C ATOM 236 C SER A 13 2.526 -1.521 6.462 1.00 0.00 C ATOM 237 O SER A 13 3.168 -2.015 7.389 1.00 0.00 O ATOM 238 CB SER A 13 3.285 0.721 5.652 1.00 0.00 C ATOM 239 OG SER A 13 4.313 1.007 6.584 1.00 0.00 O ATOM 0 H SER A 13 2.115 -0.174 3.665 1.00 0.00 H new ATOM 0 HA SER A 13 4.248 -1.149 5.248 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.456 1.283 4.734 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.325 1.048 6.052 1.00 0.00 H new ATOM 0 HG SER A 13 4.330 1.970 6.767 1.00 0.00 H new ATOM 245 N LYS A 14 1.203 -1.610 6.368 1.00 0.00 N ATOM 246 CA LYS A 14 0.417 -2.311 7.373 1.00 0.00 C ATOM 247 C LYS A 14 0.760 -3.795 7.367 1.00 0.00 C ATOM 248 O LYS A 14 0.697 -4.461 8.400 1.00 0.00 O ATOM 249 CB LYS A 14 -1.078 -2.115 7.114 1.00 0.00 C ATOM 250 CG LYS A 14 -1.958 -2.511 8.289 1.00 0.00 C ATOM 251 CD LYS A 14 -3.430 -2.490 7.912 1.00 0.00 C ATOM 252 CE LYS A 14 -4.242 -3.436 8.782 1.00 0.00 C ATOM 253 NZ LYS A 14 -5.036 -2.704 9.808 1.00 0.00 N ATOM 0 H LYS A 14 0.656 -1.206 5.608 1.00 0.00 H new ATOM 0 HA LYS A 14 0.658 -1.897 8.352 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.262 -1.069 6.870 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.367 -2.701 6.241 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.683 -3.509 8.631 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.784 -1.829 9.121 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.818 -1.477 8.014 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.542 -2.770 6.865 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.913 -4.021 8.153 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.572 -4.140 9.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.575 -3.385 10.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.394 -2.165 10.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.693 -2.050 9.337 1.00 0.00 H new ATOM 267 N ILE A 15 1.135 -4.304 6.197 1.00 0.00 N ATOM 268 CA ILE A 15 1.502 -5.705 6.061 1.00 0.00 C ATOM 269 C ILE A 15 2.768 -6.000 6.853 1.00 0.00 C ATOM 270 O ILE A 15 2.918 -7.081 7.422 1.00 0.00 O ATOM 271 CB ILE A 15 1.722 -6.095 4.587 1.00 0.00 C ATOM 272 CG1 ILE A 15 0.520 -5.672 3.741 1.00 0.00 C ATOM 273 CG2 ILE A 15 1.960 -7.593 4.462 1.00 0.00 C ATOM 274 CD1 ILE A 15 0.664 -6.011 2.273 1.00 0.00 C ATOM 0 H ILE A 15 1.192 -3.766 5.332 1.00 0.00 H new ATOM 0 HA ILE A 15 0.675 -6.296 6.454 1.00 0.00 H new ATOM 0 HB ILE A 15 2.606 -5.575 4.219 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.376 -6.155 4.131 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.374 -4.597 3.845 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.113 -7.851 3.414 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.843 -7.870 5.037 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.094 -8.132 4.845 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.225 -5.682 1.735 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.541 -5.507 1.867 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.780 -7.089 2.158 1.00 0.00 H new ATOM 286 N TRP A 16 3.673 -5.026 6.895 1.00 0.00 N ATOM 287 CA TRP A 16 4.921 -5.183 7.632 1.00 0.00 C ATOM 288 C TRP A 16 4.669 -5.145 9.135 1.00 0.00 C ATOM 289 O TRP A 16 5.513 -5.561 9.928 1.00 0.00 O ATOM 290 CB TRP A 16 5.920 -4.094 7.236 1.00 0.00 C ATOM 291 CG TRP A 16 6.290 -4.127 5.784 1.00 0.00 C ATOM 292 CD1 TRP A 16 6.273 -3.077 4.911 1.00 0.00 C ATOM 293 CD2 TRP A 16 6.731 -5.266 5.035 1.00 0.00 C ATOM 294 NE1 TRP A 16 6.676 -3.494 3.665 1.00 0.00 N ATOM 295 CE2 TRP A 16 6.962 -4.833 3.716 1.00 0.00 C ATOM 296 CE3 TRP A 16 6.954 -6.609 5.353 1.00 0.00 C ATOM 297 CZ2 TRP A 16 7.405 -5.696 2.716 1.00 0.00 C ATOM 298 CZ3 TRP A 16 7.393 -7.464 4.359 1.00 0.00 C ATOM 299 CH2 TRP A 16 7.615 -7.005 3.054 1.00 0.00 C ATOM 0 H TRP A 16 3.566 -4.125 6.430 1.00 0.00 H new ATOM 0 HA TRP A 16 5.345 -6.154 7.377 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.496 -3.118 7.473 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.823 -4.204 7.836 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.985 -2.067 5.163 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.750 -2.903 2.837 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.786 -6.972 6.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.577 -5.344 1.709 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 7.568 -8.504 4.593 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.959 -7.698 2.300 1.00 0.00 H new ATOM 310 N ASN A 17 3.498 -4.652 9.517 1.00 0.00 N ATOM 311 CA ASN A 17 3.125 -4.570 10.922 1.00 0.00 C ATOM 312 C ASN A 17 2.561 -5.904 11.398 1.00 0.00 C ATOM 313 O ASN A 17 2.746 -6.294 12.551 1.00 0.00 O ATOM 314 CB ASN A 17 2.098 -3.455 11.135 1.00 0.00 C ATOM 315 CG ASN A 17 2.679 -2.268 11.879 1.00 0.00 C ATOM 316 OD1 ASN A 17 3.897 -2.100 11.949 1.00 0.00 O ATOM 317 ND2 ASN A 17 1.808 -1.436 12.439 1.00 0.00 N ATOM 0 H ASN A 17 2.789 -4.302 8.872 1.00 0.00 H new ATOM 0 HA ASN A 17 4.016 -4.339 11.505 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.719 -3.124 10.168 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.248 -3.849 11.692 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.140 -0.619 12.952 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.807 -1.614 12.356 1.00 0.00 H new ATOM 324 N ASP A 18 1.876 -6.601 10.496 1.00 0.00 N ATOM 325 CA ASP A 18 1.288 -7.896 10.816 1.00 0.00 C ATOM 326 C ASP A 18 2.311 -9.014 10.638 1.00 0.00 C ATOM 327 O ASP A 18 2.246 -10.040 11.315 1.00 0.00 O ATOM 328 CB ASP A 18 0.068 -8.160 9.933 1.00 0.00 C ATOM 329 CG ASP A 18 -1.188 -7.504 10.472 1.00 0.00 C ATOM 330 OD1 ASP A 18 -1.334 -7.429 11.710 1.00 0.00 O ATOM 331 OD2 ASP A 18 -2.027 -7.067 9.656 1.00 0.00 O ATOM 0 H ASP A 18 1.715 -6.290 9.538 1.00 0.00 H new ATOM 0 HA ASP A 18 0.973 -7.877 11.859 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.264 -7.790 8.927 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.093 -9.235 9.852 1.00 0.00 H new ATOM 336 N LYS A 19 3.256 -8.808 9.724 1.00 0.00 N ATOM 337 CA LYS A 19 4.291 -9.801 9.461 1.00 0.00 C ATOM 338 C LYS A 19 5.214 -9.955 10.665 1.00 0.00 C ATOM 339 O LYS A 19 6.300 -9.377 10.708 1.00 0.00 O ATOM 340 CB LYS A 19 5.104 -9.406 8.227 1.00 0.00 C ATOM 341 CG LYS A 19 5.898 -10.556 7.629 1.00 0.00 C ATOM 342 CD LYS A 19 5.185 -11.165 6.433 1.00 0.00 C ATOM 343 CE LYS A 19 5.649 -12.588 6.173 1.00 0.00 C ATOM 344 NZ LYS A 19 5.513 -12.965 4.739 1.00 0.00 N ATOM 0 H LYS A 19 3.325 -7.964 9.155 1.00 0.00 H new ATOM 0 HA LYS A 19 3.803 -10.758 9.275 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.429 -9.009 7.469 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.790 -8.603 8.496 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.882 -10.200 7.324 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.057 -11.322 8.388 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.109 -11.158 6.607 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.368 -10.554 5.549 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.690 -12.691 6.478 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.068 -13.277 6.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.840 -13.943 4.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.516 -12.891 4.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.088 -12.324 4.156 1.00 0.00 H new