USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=2 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= 0.0473 USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= -0.16 (180deg=-0.57) USER MOD Single : A 17 ASN : amide:sc= -0.083 K(o=-0.083,f=-2.1!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -4.389 5.036 -7.875 1.00 0.00 N ATOM 58 CA VAL A 4 -4.688 4.603 -6.519 1.00 0.00 C ATOM 59 C VAL A 4 -3.535 3.728 -6.042 1.00 0.00 C ATOM 60 O VAL A 4 -3.407 3.409 -4.860 1.00 0.00 O ATOM 61 CB VAL A 4 -6.009 3.811 -6.443 1.00 0.00 C ATOM 62 CG1 VAL A 4 -5.963 2.600 -7.363 1.00 0.00 C ATOM 63 CG2 VAL A 4 -6.300 3.391 -5.010 1.00 0.00 C ATOM 0 HA VAL A 4 -4.805 5.482 -5.885 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.818 4.460 -6.778 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -6.904 2.055 -7.294 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.808 2.929 -8.390 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -5.143 1.947 -7.064 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.236 2.833 -4.977 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.489 2.761 -4.644 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.383 4.277 -4.381 1.00 0.00 H new ATOM 73 N PHE A 5 -2.689 3.365 -7.008 1.00 0.00 N ATOM 74 CA PHE A 5 -1.511 2.550 -6.788 1.00 0.00 C ATOM 75 C PHE A 5 -0.726 3.008 -5.569 1.00 0.00 C ATOM 76 O PHE A 5 -0.029 2.222 -4.927 1.00 0.00 O ATOM 77 CB PHE A 5 -0.640 2.619 -8.044 1.00 0.00 C ATOM 78 CG PHE A 5 0.532 1.679 -8.023 1.00 0.00 C ATOM 79 CD1 PHE A 5 0.337 0.307 -8.048 1.00 0.00 C ATOM 80 CD2 PHE A 5 1.827 2.168 -7.978 1.00 0.00 C ATOM 81 CE1 PHE A 5 1.414 -0.559 -8.028 1.00 0.00 C ATOM 82 CE2 PHE A 5 2.908 1.307 -7.958 1.00 0.00 C ATOM 83 CZ PHE A 5 2.701 -0.059 -7.983 1.00 0.00 C ATOM 0 H PHE A 5 -2.814 3.639 -7.982 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.819 1.523 -6.595 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.257 2.396 -8.915 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.274 3.638 -8.165 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.667 -0.090 -8.083 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.994 3.235 -7.958 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.249 -1.626 -8.048 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.913 1.701 -7.923 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.544 -0.734 -7.967 1.00 0.00 H new ATOM 93 N LYS A 6 -0.857 4.279 -5.257 1.00 0.00 N ATOM 94 CA LYS A 6 -0.176 4.859 -4.108 1.00 0.00 C ATOM 95 C LYS A 6 -0.770 4.308 -2.821 1.00 0.00 C ATOM 96 O LYS A 6 -0.045 3.970 -1.885 1.00 0.00 O ATOM 97 CB LYS A 6 -0.287 6.384 -4.134 1.00 0.00 C ATOM 98 CG LYS A 6 0.964 7.094 -3.643 1.00 0.00 C ATOM 99 CD LYS A 6 0.801 7.588 -2.214 1.00 0.00 C ATOM 100 CE LYS A 6 2.134 8.000 -1.611 1.00 0.00 C ATOM 101 NZ LYS A 6 2.012 9.230 -0.781 1.00 0.00 N ATOM 0 H LYS A 6 -1.431 4.938 -5.783 1.00 0.00 H new ATOM 0 HA LYS A 6 0.879 4.591 -4.154 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.502 6.707 -5.153 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.133 6.689 -3.518 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.815 6.415 -3.699 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.185 7.937 -4.297 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.115 8.435 -2.197 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.352 6.803 -1.605 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.522 7.186 -0.999 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.856 8.171 -2.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.943 9.477 -0.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.666 10.014 -1.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.342 9.059 -0.004 1.00 0.00 H new ATOM 115 N ARG A 7 -2.094 4.200 -2.789 1.00 0.00 N ATOM 116 CA ARG A 7 -2.782 3.667 -1.623 1.00 0.00 C ATOM 117 C ARG A 7 -2.326 2.238 -1.364 1.00 0.00 C ATOM 118 O ARG A 7 -2.238 1.799 -0.217 1.00 0.00 O ATOM 119 CB ARG A 7 -4.296 3.704 -1.830 1.00 0.00 C ATOM 120 CG ARG A 7 -4.954 4.969 -1.299 1.00 0.00 C ATOM 121 CD ARG A 7 -6.063 4.650 -0.309 1.00 0.00 C ATOM 122 NE ARG A 7 -7.137 3.872 -0.922 1.00 0.00 N ATOM 123 CZ ARG A 7 -8.315 3.650 -0.343 1.00 0.00 C ATOM 124 NH1 ARG A 7 -8.574 4.145 0.861 1.00 0.00 N ATOM 125 NH2 ARG A 7 -9.237 2.932 -0.969 1.00 0.00 N ATOM 0 H ARG A 7 -2.709 4.474 -3.555 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.536 4.285 -0.759 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.511 3.613 -2.895 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.742 2.839 -1.339 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.204 5.595 -0.816 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.362 5.544 -2.130 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.649 4.095 0.533 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.471 5.579 0.090 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.975 3.476 -1.848 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.869 4.699 1.347 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.478 3.972 1.300 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.044 2.549 -1.895 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.139 2.762 -0.525 1.00 0.00 H new ATOM 139 N LEU A 8 -2.024 1.520 -2.443 1.00 0.00 N ATOM 140 CA LEU A 8 -1.561 0.144 -2.337 1.00 0.00 C ATOM 141 C LEU A 8 -0.264 0.087 -1.544 1.00 0.00 C ATOM 142 O LEU A 8 -0.085 -0.776 -0.684 1.00 0.00 O ATOM 143 CB LEU A 8 -1.347 -0.454 -3.729 1.00 0.00 C ATOM 144 CG LEU A 8 -2.561 -1.165 -4.325 1.00 0.00 C ATOM 145 CD1 LEU A 8 -2.814 -2.482 -3.608 1.00 0.00 C ATOM 146 CD2 LEU A 8 -3.792 -0.273 -4.256 1.00 0.00 C ATOM 0 H LEU A 8 -2.092 1.870 -3.399 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.321 -0.439 -1.817 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.044 0.344 -4.407 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.519 -1.162 -3.680 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.352 -1.379 -5.373 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.682 -2.974 -4.046 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.941 -3.126 -3.712 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.000 -2.291 -2.551 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.646 -0.797 -4.685 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.004 -0.025 -3.216 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.609 0.643 -4.817 1.00 0.00 H new ATOM 158 N GLU A 9 0.639 1.018 -1.836 1.00 0.00 N ATOM 159 CA GLU A 9 1.920 1.078 -1.143 1.00 0.00 C ATOM 160 C GLU A 9 1.711 1.293 0.350 1.00 0.00 C ATOM 161 O GLU A 9 2.472 0.782 1.172 1.00 0.00 O ATOM 162 CB GLU A 9 2.790 2.197 -1.722 1.00 0.00 C ATOM 163 CG GLU A 9 4.224 1.773 -1.995 1.00 0.00 C ATOM 164 CD GLU A 9 5.028 2.852 -2.692 1.00 0.00 C ATOM 165 OE1 GLU A 9 4.911 2.974 -3.930 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.775 3.576 -2.001 1.00 0.00 O ATOM 0 H GLU A 9 0.507 1.739 -2.546 1.00 0.00 H new ATOM 0 HA GLU A 9 2.433 0.127 -1.288 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.342 2.551 -2.650 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.794 3.038 -1.029 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.708 1.515 -1.053 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.222 0.873 -2.609 1.00 0.00 H new ATOM 173 N LYS A 10 0.668 2.040 0.698 1.00 0.00 N ATOM 174 CA LYS A 10 0.360 2.300 2.097 1.00 0.00 C ATOM 175 C LYS A 10 -0.134 1.027 2.763 1.00 0.00 C ATOM 176 O LYS A 10 0.158 0.769 3.931 1.00 0.00 O ATOM 177 CB LYS A 10 -0.689 3.406 2.221 1.00 0.00 C ATOM 178 CG LYS A 10 -0.835 3.951 3.632 1.00 0.00 C ATOM 179 CD LYS A 10 -2.288 4.250 3.967 1.00 0.00 C ATOM 180 CE LYS A 10 -2.404 5.280 5.080 1.00 0.00 C ATOM 181 NZ LYS A 10 -3.399 4.875 6.112 1.00 0.00 N ATOM 0 H LYS A 10 0.026 2.473 0.034 1.00 0.00 H new ATOM 0 HA LYS A 10 1.268 2.633 2.599 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.424 4.223 1.550 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.653 3.020 1.888 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.437 3.229 4.345 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.242 4.860 3.735 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.800 4.616 3.077 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.790 3.330 4.268 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.430 5.418 5.550 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.692 6.242 4.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.448 5.604 6.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.334 4.768 5.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.111 3.970 6.536 1.00 0.00 H new ATOM 195 N LEU A 11 -0.870 0.222 2.004 1.00 0.00 N ATOM 196 CA LEU A 11 -1.385 -1.038 2.516 1.00 0.00 C ATOM 197 C LEU A 11 -0.248 -2.029 2.716 1.00 0.00 C ATOM 198 O LEU A 11 -0.374 -2.997 3.466 1.00 0.00 O ATOM 199 CB LEU A 11 -2.433 -1.619 1.563 1.00 0.00 C ATOM 200 CG LEU A 11 -3.772 -0.880 1.547 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.738 -1.550 0.583 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.365 -0.824 2.947 1.00 0.00 C ATOM 0 H LEU A 11 -1.121 0.421 1.036 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.861 -0.850 3.478 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.023 -1.619 0.553 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.612 -2.659 1.835 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.600 0.141 1.206 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.686 -1.011 0.584 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.316 -1.539 -0.422 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.906 -2.581 0.894 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.317 -0.295 2.918 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.524 -1.837 3.316 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.679 -0.300 3.612 1.00 0.00 H new ATOM 214 N PHE A 12 0.870 -1.766 2.051 1.00 0.00 N ATOM 215 CA PHE A 12 2.044 -2.618 2.163 1.00 0.00 C ATOM 216 C PHE A 12 2.714 -2.409 3.513 1.00 0.00 C ATOM 217 O PHE A 12 3.231 -3.351 4.114 1.00 0.00 O ATOM 218 CB PHE A 12 3.031 -2.322 1.032 1.00 0.00 C ATOM 219 CG PHE A 12 4.251 -3.198 1.056 1.00 0.00 C ATOM 220 CD1 PHE A 12 4.215 -4.473 0.516 1.00 0.00 C ATOM 221 CD2 PHE A 12 5.433 -2.746 1.620 1.00 0.00 C ATOM 222 CE1 PHE A 12 5.336 -5.281 0.537 1.00 0.00 C ATOM 223 CE2 PHE A 12 6.557 -3.550 1.644 1.00 0.00 C ATOM 224 CZ PHE A 12 6.508 -4.819 1.102 1.00 0.00 C ATOM 0 H PHE A 12 0.987 -0.967 1.427 1.00 0.00 H new ATOM 0 HA PHE A 12 1.728 -3.658 2.082 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.523 -2.446 0.076 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.341 -1.279 1.095 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.301 -4.840 0.074 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.477 -1.754 2.046 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.295 -6.273 0.112 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.473 -3.186 2.086 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.385 -5.449 1.120 1.00 0.00 H new ATOM 234 N SER A 13 2.690 -1.168 3.994 1.00 0.00 N ATOM 235 CA SER A 13 3.284 -0.846 5.283 1.00 0.00 C ATOM 236 C SER A 13 2.532 -1.559 6.398 1.00 0.00 C ATOM 237 O SER A 13 3.123 -1.972 7.395 1.00 0.00 O ATOM 238 CB SER A 13 3.270 0.666 5.519 1.00 0.00 C ATOM 239 OG SER A 13 3.322 1.374 4.293 1.00 0.00 O ATOM 0 H SER A 13 2.267 -0.375 3.511 1.00 0.00 H new ATOM 0 HA SER A 13 4.320 -1.185 5.282 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.368 0.944 6.065 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.119 0.948 6.142 1.00 0.00 H new ATOM 0 HG SER A 13 3.310 2.338 4.471 1.00 0.00 H new ATOM 245 N LYS A 14 1.224 -1.713 6.214 1.00 0.00 N ATOM 246 CA LYS A 14 0.396 -2.393 7.198 1.00 0.00 C ATOM 247 C LYS A 14 0.812 -3.853 7.312 1.00 0.00 C ATOM 248 O LYS A 14 0.715 -4.457 8.380 1.00 0.00 O ATOM 249 CB LYS A 14 -1.083 -2.295 6.818 1.00 0.00 C ATOM 250 CG LYS A 14 -2.019 -2.297 8.015 1.00 0.00 C ATOM 251 CD LYS A 14 -3.476 -2.273 7.582 1.00 0.00 C ATOM 252 CE LYS A 14 -4.409 -2.139 8.775 1.00 0.00 C ATOM 253 NZ LYS A 14 -4.073 -0.954 9.612 1.00 0.00 N ATOM 0 H LYS A 14 0.718 -1.376 5.395 1.00 0.00 H new ATOM 0 HA LYS A 14 0.537 -1.907 8.164 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.242 -1.382 6.244 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.338 -3.130 6.166 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.833 -3.183 8.622 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.810 -1.431 8.643 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.639 -1.442 6.896 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.710 -3.187 7.037 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.438 -2.056 8.424 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.352 -3.041 9.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.889 -0.706 10.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.258 -1.177 10.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.837 -0.150 8.996 1.00 0.00 H new ATOM 267 N ILE A 15 1.291 -4.411 6.203 1.00 0.00 N ATOM 268 CA ILE A 15 1.739 -5.795 6.184 1.00 0.00 C ATOM 269 C ILE A 15 2.935 -5.975 7.109 1.00 0.00 C ATOM 270 O ILE A 15 3.103 -7.026 7.726 1.00 0.00 O ATOM 271 CB ILE A 15 2.123 -6.248 4.762 1.00 0.00 C ATOM 272 CG1 ILE A 15 0.989 -5.944 3.781 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.457 -7.733 4.749 1.00 0.00 C ATOM 274 CD1 ILE A 15 1.291 -6.360 2.358 1.00 0.00 C ATOM 0 H ILE A 15 1.378 -3.925 5.310 1.00 0.00 H new ATOM 0 HA ILE A 15 0.909 -6.411 6.529 1.00 0.00 H new ATOM 0 HB ILE A 15 3.008 -5.694 4.449 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.085 -6.453 4.115 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.779 -4.875 3.801 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.726 -8.037 3.737 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.295 -7.923 5.420 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.590 -8.304 5.081 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.443 -6.114 1.719 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.177 -5.832 2.005 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.471 -7.434 2.324 1.00 0.00 H new ATOM 286 N TRP A 16 3.759 -4.934 7.209 1.00 0.00 N ATOM 287 CA TRP A 16 4.932 -4.977 8.072 1.00 0.00 C ATOM 288 C TRP A 16 4.526 -4.927 9.540 1.00 0.00 C ATOM 289 O TRP A 16 5.316 -5.256 10.426 1.00 0.00 O ATOM 290 CB TRP A 16 5.878 -3.819 7.749 1.00 0.00 C ATOM 291 CG TRP A 16 7.282 -4.049 8.221 1.00 0.00 C ATOM 292 CD1 TRP A 16 7.740 -3.961 9.504 1.00 0.00 C ATOM 293 CD2 TRP A 16 8.411 -4.405 7.415 1.00 0.00 C ATOM 294 NE1 TRP A 16 9.084 -4.240 9.545 1.00 0.00 N ATOM 295 CE2 TRP A 16 9.519 -4.515 8.275 1.00 0.00 C ATOM 296 CE3 TRP A 16 8.592 -4.641 6.049 1.00 0.00 C ATOM 297 CZ2 TRP A 16 10.790 -4.852 7.814 1.00 0.00 C ATOM 298 CZ3 TRP A 16 9.854 -4.974 5.592 1.00 0.00 C ATOM 299 CH2 TRP A 16 10.938 -5.077 6.473 1.00 0.00 C ATOM 0 H TRP A 16 3.635 -4.056 6.705 1.00 0.00 H new ATOM 0 HA TRP A 16 5.452 -5.917 7.889 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.887 -3.656 6.671 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.494 -2.907 8.206 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.134 -3.709 10.362 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.664 -4.242 10.384 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.761 -4.565 5.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 11.628 -4.933 8.491 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 10.006 -5.158 4.539 1.00 0.00 H new ATOM 0 HH2 TRP A 16 11.911 -5.340 6.085 1.00 0.00 H new ATOM 310 N ASN A 17 3.287 -4.522 9.788 1.00 0.00 N ATOM 311 CA ASN A 17 2.766 -4.437 11.146 1.00 0.00 C ATOM 312 C ASN A 17 2.270 -5.800 11.614 1.00 0.00 C ATOM 313 O ASN A 17 2.338 -6.124 12.799 1.00 0.00 O ATOM 314 CB ASN A 17 1.630 -3.414 11.216 1.00 0.00 C ATOM 315 CG ASN A 17 1.478 -2.813 12.600 1.00 0.00 C ATOM 316 OD1 ASN A 17 2.301 -3.048 13.485 1.00 0.00 O ATOM 317 ND2 ASN A 17 0.421 -2.032 12.793 1.00 0.00 N ATOM 0 H ASN A 17 2.623 -4.247 9.064 1.00 0.00 H new ATOM 0 HA ASN A 17 3.573 -4.114 11.804 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.817 -2.618 10.496 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.695 -3.893 10.926 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.266 -1.599 13.704 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.236 -1.865 12.031 1.00 0.00 H new ATOM 324 N ASP A 18 1.776 -6.598 10.671 1.00 0.00 N ATOM 325 CA ASP A 18 1.272 -7.930 10.982 1.00 0.00 C ATOM 326 C ASP A 18 2.406 -8.950 10.996 1.00 0.00 C ATOM 327 O ASP A 18 2.335 -9.962 11.693 1.00 0.00 O ATOM 328 CB ASP A 18 0.209 -8.346 9.965 1.00 0.00 C ATOM 329 CG ASP A 18 -1.019 -7.457 10.014 1.00 0.00 C ATOM 330 OD1 ASP A 18 -0.881 -6.241 9.767 1.00 0.00 O ATOM 331 OD2 ASP A 18 -2.118 -7.978 10.299 1.00 0.00 O ATOM 0 H ASP A 18 1.715 -6.344 9.685 1.00 0.00 H new ATOM 0 HA ASP A 18 0.822 -7.899 11.974 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.637 -8.315 8.963 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.086 -9.378 10.153 1.00 0.00 H new ATOM 336 N LYS A 19 3.453 -8.678 10.221 1.00 0.00 N ATOM 337 CA LYS A 19 4.601 -9.574 10.145 1.00 0.00 C ATOM 338 C LYS A 19 5.227 -9.776 11.522 1.00 0.00 C ATOM 339 O LYS A 19 5.759 -10.845 11.823 1.00 0.00 O ATOM 340 CB LYS A 19 5.645 -9.017 9.175 1.00 0.00 C ATOM 341 CG LYS A 19 6.779 -9.984 8.880 1.00 0.00 C ATOM 342 CD LYS A 19 7.592 -9.537 7.675 1.00 0.00 C ATOM 343 CE LYS A 19 8.583 -10.606 7.244 1.00 0.00 C ATOM 344 NZ LYS A 19 8.958 -10.469 5.810 1.00 0.00 N ATOM 0 H LYS A 19 3.529 -7.845 9.638 1.00 0.00 H new ATOM 0 HA LYS A 19 4.253 -10.540 9.779 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.154 -8.750 8.239 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.061 -8.099 9.590 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.430 -10.060 9.751 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.372 -10.979 8.697 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.921 -9.306 6.847 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.128 -8.619 7.916 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.479 -10.541 7.861 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.150 -11.592 7.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.635 -11.216 5.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.107 -10.557 5.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.394 -9.538 5.653 1.00 0.00 H new