USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=3 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+ 161:sc= -0.057 (180deg=-0.392) USER MOD Single : A 10 LYS NZ :NH3+ -140:sc= -0.335 (180deg=-1.58!) 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= -0.0931 K(o=-0.093,f=-1.6!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -4.095 4.398 -8.219 1.00 0.00 N ATOM 58 CA VAL A 4 -4.459 3.907 -6.900 1.00 0.00 C ATOM 59 C VAL A 4 -3.246 3.192 -6.315 1.00 0.00 C ATOM 60 O VAL A 4 -3.186 2.882 -5.126 1.00 0.00 O ATOM 61 CB VAL A 4 -5.658 2.939 -6.954 1.00 0.00 C ATOM 62 CG1 VAL A 4 -5.350 1.754 -7.856 1.00 0.00 C ATOM 63 CG2 VAL A 4 -6.033 2.473 -5.555 1.00 0.00 C ATOM 0 HA VAL A 4 -4.757 4.751 -6.279 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.511 3.471 -7.374 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -6.208 1.083 -7.881 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.138 2.110 -8.864 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.482 1.219 -7.470 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.881 1.791 -5.614 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.185 1.959 -5.103 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.302 3.335 -4.944 1.00 0.00 H new ATOM 73 N PHE A 5 -2.274 2.957 -7.198 1.00 0.00 N ATOM 74 CA PHE A 5 -1.020 2.307 -6.870 1.00 0.00 C ATOM 75 C PHE A 5 -0.437 2.826 -5.566 1.00 0.00 C ATOM 76 O PHE A 5 0.264 2.110 -4.851 1.00 0.00 O ATOM 77 CB PHE A 5 -0.045 2.539 -8.026 1.00 0.00 C ATOM 78 CG PHE A 5 1.251 1.791 -7.892 1.00 0.00 C ATOM 79 CD1 PHE A 5 1.258 0.415 -7.734 1.00 0.00 C ATOM 80 CD2 PHE A 5 2.461 2.465 -7.924 1.00 0.00 C ATOM 81 CE1 PHE A 5 2.449 -0.276 -7.610 1.00 0.00 C ATOM 82 CE2 PHE A 5 3.655 1.780 -7.801 1.00 0.00 C ATOM 83 CZ PHE A 5 3.649 0.408 -7.643 1.00 0.00 C ATOM 0 H PHE A 5 -2.346 3.222 -8.180 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.197 1.241 -6.730 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.527 2.246 -8.959 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.169 3.605 -8.099 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.323 -0.124 -7.707 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.471 3.538 -8.046 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.441 -1.349 -7.488 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.592 2.317 -7.828 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.581 -0.129 -7.545 1.00 0.00 H new ATOM 93 N LYS A 6 -0.743 4.069 -5.267 1.00 0.00 N ATOM 94 CA LYS A 6 -0.267 4.701 -4.045 1.00 0.00 C ATOM 95 C LYS A 6 -0.922 4.055 -2.834 1.00 0.00 C ATOM 96 O LYS A 6 -0.261 3.764 -1.837 1.00 0.00 O ATOM 97 CB LYS A 6 -0.558 6.204 -4.068 1.00 0.00 C ATOM 98 CG LYS A 6 0.609 7.056 -3.595 1.00 0.00 C ATOM 99 CD LYS A 6 0.564 8.449 -4.203 1.00 0.00 C ATOM 100 CE LYS A 6 1.799 9.256 -3.838 1.00 0.00 C ATOM 101 NZ LYS A 6 3.049 8.616 -4.335 1.00 0.00 N ATOM 0 H LYS A 6 -1.322 4.670 -5.854 1.00 0.00 H new ATOM 0 HA LYS A 6 0.812 4.561 -3.979 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.825 6.499 -5.083 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.425 6.408 -3.439 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.589 7.132 -2.508 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.547 6.571 -3.863 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.486 8.371 -5.287 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.328 8.970 -3.856 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.714 10.259 -4.256 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.854 9.366 -2.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.814 9.321 -4.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.316 7.837 -3.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.891 8.243 -5.293 1.00 0.00 H new ATOM 115 N ARG A 7 -2.224 3.812 -2.936 1.00 0.00 N ATOM 116 CA ARG A 7 -2.963 3.177 -1.856 1.00 0.00 C ATOM 117 C ARG A 7 -2.405 1.784 -1.594 1.00 0.00 C ATOM 118 O ARG A 7 -2.416 1.300 -0.462 1.00 0.00 O ATOM 119 CB ARG A 7 -4.450 3.086 -2.202 1.00 0.00 C ATOM 120 CG ARG A 7 -5.216 4.372 -1.938 1.00 0.00 C ATOM 121 CD ARG A 7 -5.063 5.360 -3.084 1.00 0.00 C ATOM 122 NE ARG A 7 -6.351 5.889 -3.527 1.00 0.00 N ATOM 123 CZ ARG A 7 -7.075 6.760 -2.828 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.642 7.202 -1.653 1.00 0.00 N ATOM 125 NH2 ARG A 7 -8.235 7.191 -3.305 1.00 0.00 N ATOM 0 H ARG A 7 -2.787 4.045 -3.754 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.853 3.783 -0.957 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.554 2.820 -3.254 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.900 2.279 -1.624 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.272 4.144 -1.792 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.858 4.827 -1.015 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.422 6.183 -2.769 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.565 4.870 -3.921 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.717 5.572 -4.425 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.750 6.874 -1.282 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.201 7.869 -1.122 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.572 6.855 -4.207 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.790 7.858 -2.770 1.00 0.00 H new ATOM 139 N LEU A 8 -1.906 1.149 -2.652 1.00 0.00 N ATOM 140 CA LEU A 8 -1.331 -0.183 -2.538 1.00 0.00 C ATOM 141 C LEU A 8 -0.095 -0.152 -1.649 1.00 0.00 C ATOM 142 O LEU A 8 0.137 -1.068 -0.860 1.00 0.00 O ATOM 143 CB LEU A 8 -0.970 -0.729 -3.921 1.00 0.00 C ATOM 144 CG LEU A 8 -0.996 -2.253 -4.042 1.00 0.00 C ATOM 145 CD1 LEU A 8 -0.131 -2.889 -2.965 1.00 0.00 C ATOM 146 CD2 LEU A 8 -2.425 -2.769 -3.956 1.00 0.00 C ATOM 0 H LEU A 8 -1.890 1.537 -3.595 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.073 -0.841 -2.085 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.661 -0.310 -4.652 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.027 -0.376 -4.186 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.589 -2.529 -5.015 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.162 -3.974 -3.067 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.897 -2.543 -3.073 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.507 -2.606 -1.982 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.425 -3.855 -4.044 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.858 -2.482 -2.998 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.016 -2.339 -4.765 1.00 0.00 H new ATOM 158 N GLU A 9 0.692 0.913 -1.774 1.00 0.00 N ATOM 159 CA GLU A 9 1.896 1.060 -0.969 1.00 0.00 C ATOM 160 C GLU A 9 1.530 1.245 0.497 1.00 0.00 C ATOM 161 O GLU A 9 2.250 0.798 1.390 1.00 0.00 O ATOM 162 CB GLU A 9 2.730 2.247 -1.462 1.00 0.00 C ATOM 163 CG GLU A 9 3.986 1.837 -2.214 1.00 0.00 C ATOM 164 CD GLU A 9 5.202 1.749 -1.313 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.360 2.628 -0.440 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.998 0.800 -1.481 1.00 0.00 O ATOM 0 H GLU A 9 0.517 1.682 -2.422 1.00 0.00 H new ATOM 0 HA GLU A 9 2.492 0.153 -1.070 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.114 2.868 -2.112 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.013 2.862 -0.607 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.821 0.871 -2.690 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.179 2.556 -3.010 1.00 0.00 H new ATOM 173 N LYS A 10 0.395 1.895 0.739 1.00 0.00 N ATOM 174 CA LYS A 10 -0.073 2.121 2.098 1.00 0.00 C ATOM 175 C LYS A 10 -0.522 0.806 2.718 1.00 0.00 C ATOM 176 O LYS A 10 -0.307 0.560 3.905 1.00 0.00 O ATOM 177 CB LYS A 10 -1.220 3.134 2.110 1.00 0.00 C ATOM 178 CG LYS A 10 -1.029 4.257 3.116 1.00 0.00 C ATOM 179 CD LYS A 10 -0.037 5.294 2.613 1.00 0.00 C ATOM 180 CE LYS A 10 1.351 5.064 3.189 1.00 0.00 C ATOM 181 NZ LYS A 10 2.277 4.467 2.187 1.00 0.00 N ATOM 0 H LYS A 10 -0.214 2.272 0.013 1.00 0.00 H new ATOM 0 HA LYS A 10 0.749 2.527 2.688 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.325 3.564 1.114 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.151 2.613 2.332 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.988 4.736 3.315 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.677 3.844 4.061 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.009 5.257 1.525 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.383 6.291 2.883 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.759 6.011 3.541 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.280 4.406 4.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.872 3.749 2.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.725 4.022 1.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.882 5.212 1.786 1.00 0.00 H new ATOM 195 N LEU A 11 -1.133 -0.045 1.900 1.00 0.00 N ATOM 196 CA LEU A 11 -1.595 -1.344 2.365 1.00 0.00 C ATOM 197 C LEU A 11 -0.412 -2.254 2.654 1.00 0.00 C ATOM 198 O LEU A 11 -0.522 -3.213 3.418 1.00 0.00 O ATOM 199 CB LEU A 11 -2.521 -1.988 1.332 1.00 0.00 C ATOM 200 CG LEU A 11 -3.985 -1.550 1.412 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.558 -1.339 0.018 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.807 -2.576 2.178 1.00 0.00 C ATOM 0 H LEU A 11 -1.318 0.143 0.915 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.157 -1.199 3.288 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.143 -1.759 0.335 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.475 -3.071 1.450 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.031 -0.602 1.948 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.600 -1.028 0.096 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.986 -0.567 -0.497 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.499 -2.271 -0.545 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.846 -2.248 2.225 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.753 -3.539 1.669 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.412 -2.677 3.189 1.00 0.00 H new ATOM 214 N PHE A 12 0.723 -1.933 2.052 1.00 0.00 N ATOM 215 CA PHE A 12 1.938 -2.705 2.254 1.00 0.00 C ATOM 216 C PHE A 12 2.528 -2.396 3.623 1.00 0.00 C ATOM 217 O PHE A 12 3.144 -3.255 4.255 1.00 0.00 O ATOM 218 CB PHE A 12 2.959 -2.398 1.157 1.00 0.00 C ATOM 219 CG PHE A 12 3.804 -3.580 0.777 1.00 0.00 C ATOM 220 CD1 PHE A 12 4.930 -3.910 1.515 1.00 0.00 C ATOM 221 CD2 PHE A 12 3.472 -4.362 -0.318 1.00 0.00 C ATOM 222 CE1 PHE A 12 5.709 -4.997 1.167 1.00 0.00 C ATOM 223 CE2 PHE A 12 4.248 -5.451 -0.670 1.00 0.00 C ATOM 224 CZ PHE A 12 5.368 -5.769 0.074 1.00 0.00 C ATOM 0 H PHE A 12 0.827 -1.141 1.418 1.00 0.00 H new ATOM 0 HA PHE A 12 1.689 -3.765 2.205 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.433 -2.038 0.273 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.609 -1.590 1.492 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.202 -3.311 2.372 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.597 -4.118 -0.903 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.584 -5.243 1.750 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.979 -6.052 -1.526 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.975 -6.619 -0.199 1.00 0.00 H new ATOM 234 N SER A 13 2.323 -1.164 4.081 1.00 0.00 N ATOM 235 CA SER A 13 2.822 -0.745 5.383 1.00 0.00 C ATOM 236 C SER A 13 2.091 -1.491 6.491 1.00 0.00 C ATOM 237 O SER A 13 2.672 -1.806 7.529 1.00 0.00 O ATOM 238 CB SER A 13 2.650 0.764 5.562 1.00 0.00 C ATOM 239 OG SER A 13 2.769 1.133 6.925 1.00 0.00 O ATOM 0 H SER A 13 1.816 -0.442 3.570 1.00 0.00 H new ATOM 0 HA SER A 13 3.884 -0.982 5.439 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.400 1.291 4.973 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.675 1.069 5.183 1.00 0.00 H new ATOM 0 HG SER A 13 2.657 2.103 7.012 1.00 0.00 H new ATOM 245 N LYS A 14 0.814 -1.783 6.258 1.00 0.00 N ATOM 246 CA LYS A 14 0.011 -2.505 7.235 1.00 0.00 C ATOM 247 C LYS A 14 0.527 -3.928 7.390 1.00 0.00 C ATOM 248 O LYS A 14 0.565 -4.468 8.495 1.00 0.00 O ATOM 249 CB LYS A 14 -1.460 -2.519 6.816 1.00 0.00 C ATOM 250 CG LYS A 14 -2.232 -1.289 7.266 1.00 0.00 C ATOM 251 CD LYS A 14 -1.879 -0.072 6.426 1.00 0.00 C ATOM 252 CE LYS A 14 -2.363 1.213 7.078 1.00 0.00 C ATOM 253 NZ LYS A 14 -1.327 1.811 7.964 1.00 0.00 N ATOM 0 H LYS A 14 0.317 -1.531 5.404 1.00 0.00 H new ATOM 0 HA LYS A 14 0.092 -1.994 8.195 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.519 -2.598 5.730 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.938 -3.408 7.227 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.302 -1.484 7.195 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.014 -1.085 8.314 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.799 -0.026 6.286 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.325 -0.170 5.436 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.638 1.931 6.305 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.263 1.009 7.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.696 2.685 8.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.083 1.136 8.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.477 2.030 7.406 1.00 0.00 H new ATOM 267 N ILE A 15 0.941 -4.526 6.277 1.00 0.00 N ATOM 268 CA ILE A 15 1.472 -5.880 6.303 1.00 0.00 C ATOM 269 C ILE A 15 2.767 -5.917 7.101 1.00 0.00 C ATOM 270 O ILE A 15 3.080 -6.913 7.751 1.00 0.00 O ATOM 271 CB ILE A 15 1.731 -6.419 4.882 1.00 0.00 C ATOM 272 CG1 ILE A 15 0.477 -6.270 4.019 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.171 -7.875 4.936 1.00 0.00 C ATOM 274 CD1 ILE A 15 0.688 -6.666 2.573 1.00 0.00 C ATOM 0 H ILE A 15 0.918 -4.096 5.352 1.00 0.00 H new ATOM 0 HA ILE A 15 0.725 -6.516 6.777 1.00 0.00 H new ATOM 0 HB ILE A 15 2.533 -5.834 4.431 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.320 -6.881 4.442 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.140 -5.234 4.058 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.349 -8.239 3.924 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.089 -7.956 5.518 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.390 -8.474 5.405 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.242 -6.535 2.020 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.463 -6.038 2.133 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.996 -7.710 2.523 1.00 0.00 H new ATOM 286 N TRP A 16 3.509 -4.814 7.059 1.00 0.00 N ATOM 287 CA TRP A 16 4.762 -4.714 7.793 1.00 0.00 C ATOM 288 C TRP A 16 4.497 -4.589 9.289 1.00 0.00 C ATOM 289 O TRP A 16 5.387 -4.809 10.110 1.00 0.00 O ATOM 290 CB TRP A 16 5.579 -3.517 7.298 1.00 0.00 C ATOM 291 CG TRP A 16 6.764 -3.909 6.468 1.00 0.00 C ATOM 292 CD1 TRP A 16 6.917 -3.735 5.123 1.00 0.00 C ATOM 293 CD2 TRP A 16 7.961 -4.544 6.930 1.00 0.00 C ATOM 294 NE1 TRP A 16 8.137 -4.221 4.720 1.00 0.00 N ATOM 295 CE2 TRP A 16 8.797 -4.723 5.811 1.00 0.00 C ATOM 296 CE3 TRP A 16 8.410 -4.977 8.181 1.00 0.00 C ATOM 297 CZ2 TRP A 16 10.053 -5.317 5.907 1.00 0.00 C ATOM 298 CZ3 TRP A 16 9.657 -5.566 8.275 1.00 0.00 C ATOM 299 CH2 TRP A 16 10.466 -5.731 7.144 1.00 0.00 C ATOM 0 H TRP A 16 3.263 -3.980 6.525 1.00 0.00 H new ATOM 0 HA TRP A 16 5.336 -5.624 7.617 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.934 -2.863 6.711 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.921 -2.940 8.157 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.186 -3.281 4.471 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.494 -4.210 3.764 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.793 -4.853 9.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 10.679 -5.446 5.036 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 10.013 -5.905 9.237 1.00 0.00 H new ATOM 0 HH2 TRP A 16 11.436 -6.194 7.250 1.00 0.00 H new ATOM 310 N ASN A 17 3.262 -4.243 9.633 1.00 0.00 N ATOM 311 CA ASN A 17 2.868 -4.096 11.027 1.00 0.00 C ATOM 312 C ASN A 17 2.571 -5.458 11.645 1.00 0.00 C ATOM 313 O ASN A 17 2.875 -5.700 12.813 1.00 0.00 O ATOM 314 CB ASN A 17 1.641 -3.190 11.141 1.00 0.00 C ATOM 315 CG ASN A 17 1.498 -2.582 12.522 1.00 0.00 C ATOM 316 OD1 ASN A 17 2.484 -2.392 13.234 1.00 0.00 O ATOM 317 ND2 ASN A 17 0.266 -2.272 12.908 1.00 0.00 N ATOM 0 H ASN A 17 2.515 -4.059 8.963 1.00 0.00 H new ATOM 0 HA ASN A 17 3.695 -3.639 11.571 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.712 -2.392 10.401 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.745 -3.765 10.905 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.108 -1.859 13.827 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.523 -2.447 12.285 1.00 0.00 H new ATOM 324 N ASP A 18 1.977 -6.346 10.852 1.00 0.00 N ATOM 325 CA ASP A 18 1.643 -7.685 11.325 1.00 0.00 C ATOM 326 C ASP A 18 2.835 -8.629 11.183 1.00 0.00 C ATOM 327 O ASP A 18 2.943 -9.618 11.908 1.00 0.00 O ATOM 328 CB ASP A 18 0.441 -8.239 10.556 1.00 0.00 C ATOM 329 CG ASP A 18 0.688 -8.308 9.062 1.00 0.00 C ATOM 330 OD1 ASP A 18 1.755 -8.815 8.658 1.00 0.00 O ATOM 331 OD2 ASP A 18 -0.189 -7.856 8.295 1.00 0.00 O ATOM 0 H ASP A 18 1.718 -6.163 9.883 1.00 0.00 H new ATOM 0 HA ASP A 18 1.385 -7.614 12.382 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.204 -9.236 10.928 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.429 -7.612 10.748 1.00 0.00 H new ATOM 336 N LYS A 19 3.727 -8.318 10.246 1.00 0.00 N ATOM 337 CA LYS A 19 4.908 -9.141 10.014 1.00 0.00 C ATOM 338 C LYS A 19 5.993 -8.840 11.044 1.00 0.00 C ATOM 339 O LYS A 19 6.869 -8.006 10.815 1.00 0.00 O ATOM 340 CB LYS A 19 5.449 -8.908 8.602 1.00 0.00 C ATOM 341 CG LYS A 19 5.904 -10.181 7.907 1.00 0.00 C ATOM 342 CD LYS A 19 4.821 -10.736 6.994 1.00 0.00 C ATOM 343 CE LYS A 19 4.628 -12.229 7.200 1.00 0.00 C ATOM 344 NZ LYS A 19 3.535 -12.519 8.169 1.00 0.00 N ATOM 0 H LYS A 19 3.654 -7.503 9.637 1.00 0.00 H new ATOM 0 HA LYS A 19 4.617 -10.186 10.116 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.676 -8.432 8.000 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.287 -8.213 8.653 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.803 -9.978 7.325 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.170 -10.929 8.654 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.882 -10.217 7.185 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.086 -10.543 5.955 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.400 -12.701 6.244 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.558 -12.669 7.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.435 -13.548 8.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.764 -12.090 9.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.642 -12.121 7.814 1.00 0.00 H new