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 X(o=0,f=0.078) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -4.178 4.605 -8.220 1.00 0.00 N ATOM 58 CA VAL A 4 -4.535 3.915 -6.991 1.00 0.00 C ATOM 59 C VAL A 4 -3.303 3.167 -6.500 1.00 0.00 C ATOM 60 O VAL A 4 -3.229 2.714 -5.358 1.00 0.00 O ATOM 61 CB VAL A 4 -5.696 2.923 -7.201 1.00 0.00 C ATOM 62 CG1 VAL A 4 -6.126 2.309 -5.876 1.00 0.00 C ATOM 63 CG2 VAL A 4 -6.867 3.612 -7.886 1.00 0.00 C ATOM 0 HA VAL A 4 -4.870 4.649 -6.258 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.349 2.117 -7.848 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -6.946 1.612 -6.047 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.285 1.777 -5.431 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.455 3.098 -5.199 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.678 2.897 -8.027 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.215 4.439 -7.267 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.548 3.994 -8.856 1.00 0.00 H new ATOM 73 N PHE A 5 -2.329 3.072 -7.405 1.00 0.00 N ATOM 74 CA PHE A 5 -1.056 2.423 -7.161 1.00 0.00 C ATOM 75 C PHE A 5 -0.464 2.833 -5.823 1.00 0.00 C ATOM 76 O PHE A 5 0.276 2.076 -5.194 1.00 0.00 O ATOM 77 CB PHE A 5 -0.106 2.792 -8.303 1.00 0.00 C ATOM 78 CG PHE A 5 1.181 2.018 -8.301 1.00 0.00 C ATOM 79 CD1 PHE A 5 1.248 0.758 -8.874 1.00 0.00 C ATOM 80 CD2 PHE A 5 2.325 2.550 -7.727 1.00 0.00 C ATOM 81 CE1 PHE A 5 2.431 0.043 -8.875 1.00 0.00 C ATOM 82 CE2 PHE A 5 3.510 1.841 -7.725 1.00 0.00 C ATOM 83 CZ PHE A 5 3.563 0.585 -8.300 1.00 0.00 C ATOM 0 H PHE A 5 -2.412 3.455 -8.347 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.205 1.344 -7.123 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.615 2.628 -9.253 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.122 3.856 -8.243 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.365 0.330 -9.325 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.289 3.531 -7.276 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.470 -0.938 -9.325 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.394 2.267 -7.275 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.489 0.029 -8.299 1.00 0.00 H new ATOM 93 N LYS A 6 -0.806 4.029 -5.399 1.00 0.00 N ATOM 94 CA LYS A 6 -0.326 4.559 -4.130 1.00 0.00 C ATOM 95 C LYS A 6 -0.927 3.774 -2.974 1.00 0.00 C ATOM 96 O LYS A 6 -0.246 3.468 -1.996 1.00 0.00 O ATOM 97 CB LYS A 6 -0.675 6.043 -4.001 1.00 0.00 C ATOM 98 CG LYS A 6 0.457 6.885 -3.435 1.00 0.00 C ATOM 99 CD LYS A 6 0.257 7.166 -1.955 1.00 0.00 C ATOM 100 CE LYS A 6 0.737 8.559 -1.583 1.00 0.00 C ATOM 101 NZ LYS A 6 1.326 8.598 -0.216 1.00 0.00 N ATOM 0 H LYS A 6 -1.419 4.661 -5.914 1.00 0.00 H new ATOM 0 HA LYS A 6 0.759 4.456 -4.099 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.950 6.430 -4.982 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.551 6.148 -3.360 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.405 6.368 -3.583 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.519 7.827 -3.980 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.799 7.065 -1.704 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.797 6.425 -1.366 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.480 8.892 -2.308 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.098 9.257 -1.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.641 9.566 -0.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.610 8.305 0.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.139 7.951 -0.170 1.00 0.00 H new ATOM 115 N ARG A 7 -2.205 3.434 -3.102 1.00 0.00 N ATOM 116 CA ARG A 7 -2.889 2.667 -2.073 1.00 0.00 C ATOM 117 C ARG A 7 -2.228 1.304 -1.915 1.00 0.00 C ATOM 118 O ARG A 7 -2.196 0.740 -0.821 1.00 0.00 O ATOM 119 CB ARG A 7 -4.366 2.494 -2.425 1.00 0.00 C ATOM 120 CG ARG A 7 -5.215 3.711 -2.096 1.00 0.00 C ATOM 121 CD ARG A 7 -5.022 4.819 -3.119 1.00 0.00 C ATOM 122 NE ARG A 7 -6.064 5.838 -3.023 1.00 0.00 N ATOM 123 CZ ARG A 7 -7.337 5.629 -3.348 1.00 0.00 C ATOM 124 NH1 ARG A 7 -7.730 4.443 -3.796 1.00 0.00 N ATOM 125 NH2 ARG A 7 -8.221 6.610 -3.227 1.00 0.00 N ATOM 0 H ARG A 7 -2.784 3.677 -3.906 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.819 3.210 -1.131 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.454 2.276 -3.489 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.760 1.630 -1.889 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.266 3.424 -2.063 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.954 4.081 -1.104 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.047 5.283 -2.972 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.024 4.391 -4.122 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.800 6.764 -2.687 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.054 3.685 -3.893 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.708 4.290 -4.043 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.925 7.524 -2.885 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.197 6.450 -3.476 1.00 0.00 H new ATOM 139 N LEU A 8 -1.690 0.785 -3.017 1.00 0.00 N ATOM 140 CA LEU A 8 -1.018 -0.506 -2.998 1.00 0.00 C ATOM 141 C LEU A 8 0.211 -0.450 -2.100 1.00 0.00 C ATOM 142 O LEU A 8 0.473 -1.375 -1.333 1.00 0.00 O ATOM 143 CB LEU A 8 -0.620 -0.923 -4.416 1.00 0.00 C ATOM 144 CG LEU A 8 -1.013 -2.350 -4.805 1.00 0.00 C ATOM 145 CD1 LEU A 8 -2.270 -2.344 -5.662 1.00 0.00 C ATOM 146 CD2 LEU A 8 0.130 -3.038 -5.538 1.00 0.00 C ATOM 0 H LEU A 8 -1.708 1.239 -3.930 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.708 -1.249 -2.599 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.076 -0.231 -5.124 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.460 -0.819 -4.520 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.222 -2.909 -3.893 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.534 -3.368 -5.929 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.089 -1.892 -5.103 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.089 -1.768 -6.569 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.168 -4.052 -5.807 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.371 -2.479 -6.442 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.006 -3.077 -4.891 1.00 0.00 H new ATOM 158 N GLU A 9 0.956 0.649 -2.191 1.00 0.00 N ATOM 159 CA GLU A 9 2.147 0.822 -1.370 1.00 0.00 C ATOM 160 C GLU A 9 1.755 0.973 0.092 1.00 0.00 C ATOM 161 O GLU A 9 2.488 0.558 0.989 1.00 0.00 O ATOM 162 CB GLU A 9 2.949 2.040 -1.833 1.00 0.00 C ATOM 163 CG GLU A 9 3.983 1.718 -2.900 1.00 0.00 C ATOM 164 CD GLU A 9 5.059 2.780 -3.010 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.537 3.253 -1.957 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.426 3.139 -4.149 1.00 0.00 O ATOM 0 H GLU A 9 0.757 1.426 -2.820 1.00 0.00 H new ATOM 0 HA GLU A 9 2.775 -0.063 -1.478 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.261 2.792 -2.221 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.452 2.482 -0.973 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.447 0.758 -2.673 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.484 1.611 -3.863 1.00 0.00 H new ATOM 173 N LYS A 10 0.582 1.554 0.324 1.00 0.00 N ATOM 174 CA LYS A 10 0.083 1.739 1.677 1.00 0.00 C ATOM 175 C LYS A 10 -0.297 0.392 2.276 1.00 0.00 C ATOM 176 O LYS A 10 -0.179 0.181 3.483 1.00 0.00 O ATOM 177 CB LYS A 10 -1.123 2.680 1.681 1.00 0.00 C ATOM 178 CG LYS A 10 -1.112 3.678 2.828 1.00 0.00 C ATOM 179 CD LYS A 10 -2.185 4.740 2.652 1.00 0.00 C ATOM 180 CE LYS A 10 -1.804 6.037 3.349 1.00 0.00 C ATOM 181 NZ LYS A 10 -1.788 5.886 4.830 1.00 0.00 N ATOM 0 H LYS A 10 -0.037 1.903 -0.407 1.00 0.00 H new ATOM 0 HA LYS A 10 0.870 2.189 2.282 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.152 3.224 0.737 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.036 2.087 1.735 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.269 3.153 3.770 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.133 4.154 2.888 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.341 4.929 1.590 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.130 4.374 3.053 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.821 6.358 3.006 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.510 6.820 3.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.524 6.791 5.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.733 5.604 5.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.096 5.157 5.097 1.00 0.00 H new ATOM 195 N LEU A 11 -0.741 -0.524 1.419 1.00 0.00 N ATOM 196 CA LEU A 11 -1.123 -1.857 1.862 1.00 0.00 C ATOM 197 C LEU A 11 0.104 -2.652 2.284 1.00 0.00 C ATOM 198 O LEU A 11 0.008 -3.596 3.068 1.00 0.00 O ATOM 199 CB LEU A 11 -1.878 -2.595 0.754 1.00 0.00 C ATOM 200 CG LEU A 11 -3.081 -3.415 1.226 1.00 0.00 C ATOM 201 CD1 LEU A 11 -2.650 -4.454 2.248 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.150 -2.503 1.807 1.00 0.00 C ATOM 0 H LEU A 11 -0.844 -0.366 0.417 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.783 -1.755 2.723 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.220 -1.865 0.020 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.183 -3.260 0.242 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.503 -3.936 0.366 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.518 -5.027 2.572 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.919 -5.126 1.798 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.203 -3.955 3.108 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.999 -3.102 2.138 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.739 -1.956 2.655 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.479 -1.797 1.045 1.00 0.00 H new ATOM 214 N PHE A 12 1.256 -2.252 1.768 1.00 0.00 N ATOM 215 CA PHE A 12 2.509 -2.914 2.100 1.00 0.00 C ATOM 216 C PHE A 12 2.939 -2.545 3.512 1.00 0.00 C ATOM 217 O PHE A 12 3.490 -3.370 4.241 1.00 0.00 O ATOM 218 CB PHE A 12 3.601 -2.532 1.099 1.00 0.00 C ATOM 219 CG PHE A 12 4.865 -3.329 1.256 1.00 0.00 C ATOM 220 CD1 PHE A 12 5.038 -4.519 0.568 1.00 0.00 C ATOM 221 CD2 PHE A 12 5.879 -2.888 2.091 1.00 0.00 C ATOM 222 CE1 PHE A 12 6.199 -5.255 0.710 1.00 0.00 C ATOM 223 CE2 PHE A 12 7.042 -3.619 2.237 1.00 0.00 C ATOM 224 CZ PHE A 12 7.203 -4.804 1.546 1.00 0.00 C ATOM 0 H PHE A 12 1.350 -1.472 1.117 1.00 0.00 H new ATOM 0 HA PHE A 12 2.355 -3.992 2.048 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.219 -2.668 0.087 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.832 -1.473 1.213 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.257 -4.876 -0.087 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.759 -1.962 2.634 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.322 -6.181 0.168 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.825 -3.264 2.891 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.112 -5.377 1.659 1.00 0.00 H new ATOM 234 N SER A 13 2.668 -1.303 3.898 1.00 0.00 N ATOM 235 CA SER A 13 3.013 -0.833 5.231 1.00 0.00 C ATOM 236 C SER A 13 2.187 -1.571 6.275 1.00 0.00 C ATOM 237 O SER A 13 2.644 -1.802 7.395 1.00 0.00 O ATOM 238 CB SER A 13 2.783 0.675 5.344 1.00 0.00 C ATOM 239 OG SER A 13 3.974 1.395 5.077 1.00 0.00 O ATOM 0 H SER A 13 2.212 -0.607 3.308 1.00 0.00 H new ATOM 0 HA SER A 13 4.069 -1.035 5.409 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.005 0.981 4.644 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.425 0.917 6.345 1.00 0.00 H new ATOM 0 HG SER A 13 3.799 2.356 5.154 1.00 0.00 H new ATOM 245 N LYS A 14 0.970 -1.952 5.896 1.00 0.00 N ATOM 246 CA LYS A 14 0.087 -2.678 6.797 1.00 0.00 C ATOM 247 C LYS A 14 0.664 -4.055 7.101 1.00 0.00 C ATOM 248 O LYS A 14 0.501 -4.577 8.204 1.00 0.00 O ATOM 249 CB LYS A 14 -1.310 -2.812 6.185 1.00 0.00 C ATOM 250 CG LYS A 14 -2.382 -2.054 6.950 1.00 0.00 C ATOM 251 CD LYS A 14 -3.596 -1.775 6.078 1.00 0.00 C ATOM 252 CE LYS A 14 -4.663 -2.845 6.249 1.00 0.00 C ATOM 253 NZ LYS A 14 -6.029 -2.257 6.334 1.00 0.00 N ATOM 0 H LYS A 14 0.576 -1.770 4.973 1.00 0.00 H new ATOM 0 HA LYS A 14 0.004 -2.118 7.728 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.284 -2.450 5.157 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.581 -3.867 6.145 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.685 -2.632 7.823 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.972 -1.113 7.317 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.012 -0.801 6.333 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.291 -1.727 5.033 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.618 -3.540 5.410 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.459 -3.421 7.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.728 -3.018 6.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.080 -1.613 7.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.234 -1.729 5.462 1.00 0.00 H new ATOM 267 N ILE A 15 1.349 -4.634 6.119 1.00 0.00 N ATOM 268 CA ILE A 15 1.958 -5.944 6.293 1.00 0.00 C ATOM 269 C ILE A 15 3.058 -5.882 7.345 1.00 0.00 C ATOM 270 O ILE A 15 3.255 -6.828 8.108 1.00 0.00 O ATOM 271 CB ILE A 15 2.546 -6.478 4.973 1.00 0.00 C ATOM 272 CG1 ILE A 15 1.500 -6.414 3.859 1.00 0.00 C ATOM 273 CG2 ILE A 15 3.047 -7.904 5.153 1.00 0.00 C ATOM 274 CD1 ILE A 15 2.012 -6.902 2.521 1.00 0.00 C ATOM 0 H ILE A 15 1.495 -4.217 5.200 1.00 0.00 H new ATOM 0 HA ILE A 15 1.173 -6.625 6.621 1.00 0.00 H new ATOM 0 HB ILE A 15 3.390 -5.849 4.690 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.636 -7.012 4.148 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.155 -5.385 3.754 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.459 -8.266 4.211 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.822 -7.923 5.920 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.219 -8.545 5.457 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.217 -6.828 1.778 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.858 -6.289 2.210 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.330 -7.941 2.610 1.00 0.00 H new ATOM 286 N TRP A 16 3.763 -4.756 7.389 1.00 0.00 N ATOM 287 CA TRP A 16 4.832 -4.568 8.361 1.00 0.00 C ATOM 288 C TRP A 16 4.258 -4.360 9.758 1.00 0.00 C ATOM 289 O TRP A 16 4.964 -4.490 10.758 1.00 0.00 O ATOM 290 CB TRP A 16 5.712 -3.381 7.970 1.00 0.00 C ATOM 291 CG TRP A 16 7.135 -3.522 8.419 1.00 0.00 C ATOM 292 CD1 TRP A 16 7.607 -3.403 9.695 1.00 0.00 C ATOM 293 CD2 TRP A 16 8.270 -3.809 7.595 1.00 0.00 C ATOM 294 NE1 TRP A 16 8.967 -3.599 9.714 1.00 0.00 N ATOM 295 CE2 TRP A 16 9.397 -3.849 8.438 1.00 0.00 C ATOM 296 CE3 TRP A 16 8.444 -4.037 6.227 1.00 0.00 C ATOM 297 CZ2 TRP A 16 10.678 -4.108 7.957 1.00 0.00 C ATOM 298 CZ3 TRP A 16 9.716 -4.293 5.751 1.00 0.00 C ATOM 299 CH2 TRP A 16 10.819 -4.327 6.614 1.00 0.00 C ATOM 0 H TRP A 16 3.614 -3.963 6.765 1.00 0.00 H new ATOM 0 HA TRP A 16 5.446 -5.469 8.369 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.691 -3.264 6.887 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.292 -2.471 8.398 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.000 -3.187 10.562 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.560 -3.564 10.543 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.600 -4.014 5.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 11.530 -4.135 8.621 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 9.862 -4.470 4.696 1.00 0.00 H new ATOM 0 HH2 TRP A 16 11.800 -4.530 6.211 1.00 0.00 H new ATOM 310 N ASN A 17 2.970 -4.050 9.815 1.00 0.00 N ATOM 311 CA ASN A 17 2.289 -3.837 11.085 1.00 0.00 C ATOM 312 C ASN A 17 1.859 -5.171 11.683 1.00 0.00 C ATOM 313 O ASN A 17 1.785 -5.322 12.903 1.00 0.00 O ATOM 314 CB ASN A 17 1.072 -2.931 10.893 1.00 0.00 C ATOM 315 CG ASN A 17 1.376 -1.480 11.211 1.00 0.00 C ATOM 316 OD1 ASN A 17 1.991 -0.773 10.412 1.00 0.00 O ATOM 317 ND2 ASN A 17 0.947 -1.029 12.383 1.00 0.00 N ATOM 0 H ASN A 17 2.374 -3.940 8.994 1.00 0.00 H new ATOM 0 HA ASN A 17 2.982 -3.350 11.771 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.723 -3.009 9.863 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.260 -3.278 11.532 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.123 -0.061 12.652 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.441 -1.650 13.014 1.00 0.00 H new ATOM 324 N ASP A 18 1.581 -6.139 10.814 1.00 0.00 N ATOM 325 CA ASP A 18 1.163 -7.464 11.254 1.00 0.00 C ATOM 326 C ASP A 18 2.370 -8.302 11.668 1.00 0.00 C ATOM 327 O ASP A 18 2.261 -9.185 12.519 1.00 0.00 O ATOM 328 CB ASP A 18 0.389 -8.174 10.142 1.00 0.00 C ATOM 329 CG ASP A 18 -0.859 -8.864 10.657 1.00 0.00 C ATOM 330 OD1 ASP A 18 -1.837 -8.158 10.980 1.00 0.00 O ATOM 331 OD2 ASP A 18 -0.858 -10.111 10.738 1.00 0.00 O ATOM 0 H ASP A 18 1.638 -6.029 9.802 1.00 0.00 H new ATOM 0 HA ASP A 18 0.511 -7.345 12.119 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.111 -7.449 9.377 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.037 -8.909 9.664 1.00 0.00 H new ATOM 336 N LYS A 19 3.520 -8.020 11.061 1.00 0.00 N ATOM 337 CA LYS A 19 4.744 -8.749 11.371 1.00 0.00 C ATOM 338 C LYS A 19 5.203 -8.458 12.796 1.00 0.00 C ATOM 339 O LYS A 19 5.254 -9.353 13.639 1.00 0.00 O ATOM 340 CB LYS A 19 5.849 -8.377 10.378 1.00 0.00 C ATOM 341 CG LYS A 19 5.997 -9.367 9.234 1.00 0.00 C ATOM 342 CD LYS A 19 7.455 -9.562 8.850 1.00 0.00 C ATOM 343 CE LYS A 19 7.741 -11.004 8.463 1.00 0.00 C ATOM 344 NZ LYS A 19 9.190 -11.332 8.571 1.00 0.00 N ATOM 0 H LYS A 19 3.629 -7.293 10.353 1.00 0.00 H new ATOM 0 HA LYS A 19 4.535 -9.815 11.287 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.640 -7.389 9.968 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.797 -8.307 10.912 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.565 -10.325 9.522 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.436 -9.012 8.369 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.704 -8.904 8.017 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.094 -9.275 9.685 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.169 -11.673 9.106 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.404 -11.179 7.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.343 -12.324 8.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.734 -10.711 7.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.506 -11.190 9.552 1.00 0.00 H new