USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=1 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 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= -0.0662 K(o=-0.066,f=-0.9) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 0.359 10.115 3.965 1.00 0.00 N ATOM 58 CA VAL A 4 0.991 9.252 2.981 1.00 0.00 C ATOM 59 C VAL A 4 0.471 7.837 3.201 1.00 0.00 C ATOM 60 O VAL A 4 0.580 6.963 2.340 1.00 0.00 O ATOM 61 CB VAL A 4 2.527 9.264 3.104 1.00 0.00 C ATOM 62 CG1 VAL A 4 3.159 8.419 2.009 1.00 0.00 C ATOM 63 CG2 VAL A 4 3.055 10.690 3.059 1.00 0.00 C ATOM 0 HA VAL A 4 0.747 9.615 1.983 1.00 0.00 H new ATOM 0 HB VAL A 4 2.799 8.830 4.066 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.244 8.440 2.113 1.00 0.00 H new ATOM 0 HG12 VAL A 4 2.807 7.391 2.094 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.880 8.819 1.034 1.00 0.00 H new ATOM 0 HG21 VAL A 4 4.141 10.679 3.147 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.773 11.153 2.113 1.00 0.00 H new ATOM 0 HG23 VAL A 4 2.630 11.262 3.884 1.00 0.00 H new ATOM 73 N PHE A 5 -0.122 7.652 4.382 1.00 0.00 N ATOM 74 CA PHE A 5 -0.715 6.397 4.803 1.00 0.00 C ATOM 75 C PHE A 5 -1.523 5.756 3.687 1.00 0.00 C ATOM 76 O PHE A 5 -1.649 4.534 3.610 1.00 0.00 O ATOM 77 CB PHE A 5 -1.604 6.672 6.018 1.00 0.00 C ATOM 78 CG PHE A 5 -2.106 5.431 6.700 1.00 0.00 C ATOM 79 CD1 PHE A 5 -1.329 4.784 7.647 1.00 0.00 C ATOM 80 CD2 PHE A 5 -3.353 4.912 6.393 1.00 0.00 C ATOM 81 CE1 PHE A 5 -1.787 3.642 8.276 1.00 0.00 C ATOM 82 CE2 PHE A 5 -3.817 3.770 7.018 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.033 3.134 7.961 1.00 0.00 C ATOM 0 H PHE A 5 -0.201 8.390 5.081 1.00 0.00 H new ATOM 0 HA PHE A 5 0.078 5.695 5.063 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.044 7.269 6.738 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.458 7.272 5.703 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.354 5.177 7.897 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.970 5.406 5.657 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.172 3.147 9.013 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.791 3.375 6.770 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.393 2.242 8.451 1.00 0.00 H new ATOM 93 N LYS A 6 -2.055 6.594 2.825 1.00 0.00 N ATOM 94 CA LYS A 6 -2.849 6.134 1.694 1.00 0.00 C ATOM 95 C LYS A 6 -1.977 5.353 0.722 1.00 0.00 C ATOM 96 O LYS A 6 -2.360 4.283 0.251 1.00 0.00 O ATOM 97 CB LYS A 6 -3.508 7.319 0.983 1.00 0.00 C ATOM 98 CG LYS A 6 -5.025 7.231 0.933 1.00 0.00 C ATOM 99 CD LYS A 6 -5.567 7.680 -0.414 1.00 0.00 C ATOM 100 CE LYS A 6 -5.381 6.607 -1.474 1.00 0.00 C ATOM 101 NZ LYS A 6 -5.384 7.178 -2.849 1.00 0.00 N ATOM 0 H LYS A 6 -1.954 7.607 2.882 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.634 5.476 2.067 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.222 8.241 1.490 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.122 7.382 -0.034 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.337 6.205 1.128 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.452 7.850 1.722 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.626 7.920 -0.320 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.060 8.593 -0.726 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.440 6.084 -1.300 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.177 5.868 -1.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.255 6.414 -3.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.291 7.655 -3.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.608 7.864 -2.942 1.00 0.00 H new ATOM 115 N ARG A 7 -0.793 5.885 0.439 1.00 0.00 N ATOM 116 CA ARG A 7 0.136 5.220 -0.462 1.00 0.00 C ATOM 117 C ARG A 7 0.538 3.869 0.112 1.00 0.00 C ATOM 118 O ARG A 7 0.785 2.916 -0.627 1.00 0.00 O ATOM 119 CB ARG A 7 1.379 6.082 -0.688 1.00 0.00 C ATOM 120 CG ARG A 7 1.227 7.083 -1.823 1.00 0.00 C ATOM 121 CD ARG A 7 1.200 8.514 -1.307 1.00 0.00 C ATOM 122 NE ARG A 7 2.536 9.103 -1.257 1.00 0.00 N ATOM 123 CZ ARG A 7 2.771 10.388 -1.002 1.00 0.00 C ATOM 124 NH1 ARG A 7 1.763 11.221 -0.774 1.00 0.00 N ATOM 125 NH2 ARG A 7 4.016 10.842 -0.974 1.00 0.00 N ATOM 0 H ARG A 7 -0.457 6.770 0.819 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.359 5.070 -1.421 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.610 6.620 0.231 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.228 5.432 -0.899 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.051 6.965 -2.526 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.308 6.876 -2.371 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.561 9.119 -1.950 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.758 8.532 -0.311 1.00 0.00 H new ATOM 0 HE ARG A 7 3.336 8.493 -1.428 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.803 10.877 -0.794 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.949 12.205 -0.579 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.795 10.206 -1.148 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.195 11.827 -0.779 1.00 0.00 H new ATOM 139 N LEU A 8 0.587 3.791 1.439 1.00 0.00 N ATOM 140 CA LEU A 8 0.944 2.554 2.115 1.00 0.00 C ATOM 141 C LEU A 8 -0.105 1.484 1.842 1.00 0.00 C ATOM 142 O LEU A 8 0.211 0.298 1.751 1.00 0.00 O ATOM 143 CB LEU A 8 1.081 2.788 3.622 1.00 0.00 C ATOM 144 CG LEU A 8 2.298 2.127 4.271 1.00 0.00 C ATOM 145 CD1 LEU A 8 3.585 2.659 3.659 1.00 0.00 C ATOM 146 CD2 LEU A 8 2.288 2.356 5.775 1.00 0.00 C ATOM 0 H LEU A 8 0.384 4.571 2.064 1.00 0.00 H new ATOM 0 HA LEU A 8 1.904 2.212 1.728 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.129 3.861 3.805 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.181 2.421 4.115 1.00 0.00 H new ATOM 0 HG LEU A 8 2.248 1.054 4.085 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.440 2.177 4.133 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.595 2.445 2.590 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.644 3.736 3.814 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.161 1.879 6.221 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.314 3.426 5.980 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.382 1.927 6.202 1.00 0.00 H new ATOM 158 N GLU A 9 -1.357 1.914 1.703 1.00 0.00 N ATOM 159 CA GLU A 9 -2.448 0.989 1.429 1.00 0.00 C ATOM 160 C GLU A 9 -2.267 0.347 0.061 1.00 0.00 C ATOM 161 O GLU A 9 -2.604 -0.821 -0.137 1.00 0.00 O ATOM 162 CB GLU A 9 -3.795 1.713 1.499 1.00 0.00 C ATOM 163 CG GLU A 9 -4.446 1.654 2.871 1.00 0.00 C ATOM 164 CD GLU A 9 -5.692 2.513 2.962 1.00 0.00 C ATOM 165 OE1 GLU A 9 -5.563 3.754 2.914 1.00 0.00 O ATOM 166 OE2 GLU A 9 -6.798 1.944 3.082 1.00 0.00 O ATOM 0 H GLU A 9 -1.638 2.892 1.776 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.434 0.206 2.187 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.652 2.756 1.218 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.472 1.275 0.766 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.704 0.621 3.103 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.728 1.980 3.624 1.00 0.00 H new ATOM 173 N LYS A 10 -1.720 1.111 -0.879 1.00 0.00 N ATOM 174 CA LYS A 10 -1.481 0.604 -2.223 1.00 0.00 C ATOM 175 C LYS A 10 -0.395 -0.460 -2.190 1.00 0.00 C ATOM 176 O LYS A 10 -0.519 -1.510 -2.821 1.00 0.00 O ATOM 177 CB LYS A 10 -1.081 1.740 -3.165 1.00 0.00 C ATOM 178 CG LYS A 10 -1.242 1.395 -4.637 1.00 0.00 C ATOM 179 CD LYS A 10 -1.591 2.623 -5.461 1.00 0.00 C ATOM 180 CE LYS A 10 -2.433 2.259 -6.674 1.00 0.00 C ATOM 181 NZ LYS A 10 -3.032 3.461 -7.316 1.00 0.00 N ATOM 0 H LYS A 10 -1.435 2.080 -0.735 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.403 0.159 -2.596 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.685 2.619 -2.938 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.042 2.010 -2.975 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.318 0.954 -5.012 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.023 0.644 -4.753 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.134 3.336 -4.841 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.675 3.116 -5.787 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.815 1.730 -7.399 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.226 1.575 -6.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.598 3.170 -8.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.642 3.952 -6.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.275 4.102 -7.627 1.00 0.00 H new ATOM 195 N LEU A 11 0.663 -0.191 -1.432 1.00 0.00 N ATOM 196 CA LEU A 11 1.759 -1.137 -1.301 1.00 0.00 C ATOM 197 C LEU A 11 1.264 -2.416 -0.638 1.00 0.00 C ATOM 198 O LEU A 11 1.771 -3.504 -0.906 1.00 0.00 O ATOM 199 CB LEU A 11 2.902 -0.525 -0.487 1.00 0.00 C ATOM 200 CG LEU A 11 4.037 0.077 -1.317 1.00 0.00 C ATOM 201 CD1 LEU A 11 4.962 0.903 -0.437 1.00 0.00 C ATOM 202 CD2 LEU A 11 4.815 -1.020 -2.029 1.00 0.00 C ATOM 0 H LEU A 11 0.782 0.672 -0.902 1.00 0.00 H new ATOM 0 HA LEU A 11 2.136 -1.376 -2.295 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.493 0.252 0.159 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.317 -1.295 0.164 1.00 0.00 H new ATOM 0 HG LEU A 11 3.602 0.735 -2.070 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.763 1.323 -1.045 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.397 1.711 0.027 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.390 0.268 0.338 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.619 -0.574 -2.615 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.239 -1.703 -1.292 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.146 -1.570 -2.691 1.00 0.00 H new ATOM 214 N PHE A 12 0.256 -2.276 0.221 1.00 0.00 N ATOM 215 CA PHE A 12 -0.320 -3.421 0.909 1.00 0.00 C ATOM 216 C PHE A 12 -1.009 -4.340 -0.091 1.00 0.00 C ATOM 217 O PHE A 12 -1.020 -5.560 0.076 1.00 0.00 O ATOM 218 CB PHE A 12 -1.316 -2.961 1.974 1.00 0.00 C ATOM 219 CG PHE A 12 -1.412 -3.892 3.149 1.00 0.00 C ATOM 220 CD1 PHE A 12 -1.890 -5.183 2.989 1.00 0.00 C ATOM 221 CD2 PHE A 12 -1.024 -3.477 4.413 1.00 0.00 C ATOM 222 CE1 PHE A 12 -1.979 -6.042 4.068 1.00 0.00 C ATOM 223 CE2 PHE A 12 -1.112 -4.331 5.495 1.00 0.00 C ATOM 224 CZ PHE A 12 -1.589 -5.616 5.323 1.00 0.00 C ATOM 0 H PHE A 12 -0.175 -1.382 0.454 1.00 0.00 H new ATOM 0 HA PHE A 12 0.483 -3.971 1.400 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.026 -1.972 2.328 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.301 -2.861 1.519 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.196 -5.522 2.010 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.648 -2.474 4.554 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.353 -7.046 3.930 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.808 -3.994 6.475 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.657 -6.286 6.167 1.00 0.00 H new ATOM 234 N SER A 13 -1.576 -3.746 -1.138 1.00 0.00 N ATOM 235 CA SER A 13 -2.257 -4.515 -2.170 1.00 0.00 C ATOM 236 C SER A 13 -1.268 -5.418 -2.895 1.00 0.00 C ATOM 237 O SER A 13 -1.592 -6.551 -3.252 1.00 0.00 O ATOM 238 CB SER A 13 -2.946 -3.582 -3.167 1.00 0.00 C ATOM 239 OG SER A 13 -3.376 -4.290 -4.317 1.00 0.00 O ATOM 0 H SER A 13 -1.576 -2.738 -1.292 1.00 0.00 H new ATOM 0 HA SER A 13 -3.016 -5.135 -1.693 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.801 -3.103 -2.690 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.259 -2.788 -3.461 1.00 0.00 H new ATOM 0 HG SER A 13 -3.814 -3.671 -4.937 1.00 0.00 H new ATOM 245 N LYS A 14 -0.055 -4.913 -3.101 1.00 0.00 N ATOM 246 CA LYS A 14 0.982 -5.683 -3.773 1.00 0.00 C ATOM 247 C LYS A 14 1.348 -6.907 -2.943 1.00 0.00 C ATOM 248 O LYS A 14 1.686 -7.960 -3.484 1.00 0.00 O ATOM 249 CB LYS A 14 2.221 -4.816 -4.016 1.00 0.00 C ATOM 250 CG LYS A 14 2.654 -4.770 -5.473 1.00 0.00 C ATOM 251 CD LYS A 14 4.164 -4.890 -5.614 1.00 0.00 C ATOM 252 CE LYS A 14 4.559 -6.167 -6.340 1.00 0.00 C ATOM 253 NZ LYS A 14 5.721 -6.837 -5.692 1.00 0.00 N ATOM 0 H LYS A 14 0.231 -3.977 -2.813 1.00 0.00 H new ATOM 0 HA LYS A 14 0.598 -6.015 -4.738 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.017 -3.801 -3.674 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.045 -5.197 -3.412 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.172 -5.579 -6.022 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.319 -3.835 -5.923 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.549 -4.028 -6.158 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.625 -4.875 -4.626 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.710 -6.851 -6.360 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.805 -5.934 -7.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.959 -7.703 -6.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.539 -6.194 -5.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.478 -7.082 -4.711 1.00 0.00 H new ATOM 267 N ILE A 15 1.265 -6.764 -1.624 1.00 0.00 N ATOM 268 CA ILE A 15 1.573 -7.862 -0.720 1.00 0.00 C ATOM 269 C ILE A 15 0.557 -8.984 -0.886 1.00 0.00 C ATOM 270 O ILE A 15 0.881 -10.160 -0.719 1.00 0.00 O ATOM 271 CB ILE A 15 1.584 -7.400 0.750 1.00 0.00 C ATOM 272 CG1 ILE A 15 2.479 -6.170 0.916 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.053 -8.529 1.658 1.00 0.00 C ATOM 274 CD1 ILE A 15 2.540 -5.653 2.336 1.00 0.00 C ATOM 0 H ILE A 15 0.987 -5.899 -1.160 1.00 0.00 H new ATOM 0 HA ILE A 15 2.569 -8.225 -0.976 1.00 0.00 H new ATOM 0 HB ILE A 15 0.568 -7.128 1.036 1.00 0.00 H new ATOM 0 HG12 ILE A 15 3.488 -6.417 0.585 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.115 -5.376 0.264 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.055 -8.187 2.693 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.379 -9.380 1.559 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.061 -8.830 1.373 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.192 -4.781 2.378 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.539 -5.374 2.665 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.933 -6.432 2.990 1.00 0.00 H new ATOM 286 N TRP A 16 -0.674 -8.612 -1.226 1.00 0.00 N ATOM 287 CA TRP A 16 -1.736 -9.588 -1.426 1.00 0.00 C ATOM 288 C TRP A 16 -1.443 -10.450 -2.650 1.00 0.00 C ATOM 289 O TRP A 16 -1.814 -11.622 -2.699 1.00 0.00 O ATOM 290 CB TRP A 16 -3.084 -8.882 -1.592 1.00 0.00 C ATOM 291 CG TRP A 16 -3.844 -8.745 -0.309 1.00 0.00 C ATOM 292 CD1 TRP A 16 -3.334 -8.420 0.915 1.00 0.00 C ATOM 293 CD2 TRP A 16 -5.252 -8.932 -0.122 1.00 0.00 C ATOM 294 NE1 TRP A 16 -4.339 -8.392 1.852 1.00 0.00 N ATOM 295 CE2 TRP A 16 -5.525 -8.702 1.240 1.00 0.00 C ATOM 296 CE3 TRP A 16 -6.307 -9.269 -0.973 1.00 0.00 C ATOM 297 CZ2 TRP A 16 -6.810 -8.800 1.768 1.00 0.00 C ATOM 298 CZ3 TRP A 16 -7.582 -9.366 -0.448 1.00 0.00 C ATOM 299 CH2 TRP A 16 -7.824 -9.132 0.912 1.00 0.00 C ATOM 0 H TRP A 16 -0.958 -7.643 -1.368 1.00 0.00 H new ATOM 0 HA TRP A 16 -1.782 -10.231 -0.547 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -2.918 -7.891 -2.015 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -3.691 -9.436 -2.308 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.293 -8.215 1.117 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -4.221 -8.176 2.842 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.130 -9.451 -2.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -6.999 -8.620 2.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -8.405 -9.626 -1.097 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -8.831 -9.215 1.292 1.00 0.00 H new ATOM 310 N ASN A 17 -0.771 -9.859 -3.634 1.00 0.00 N ATOM 311 CA ASN A 17 -0.423 -10.574 -4.856 1.00 0.00 C ATOM 312 C ASN A 17 0.657 -11.617 -4.582 1.00 0.00 C ATOM 313 O ASN A 17 0.691 -12.671 -5.216 1.00 0.00 O ATOM 314 CB ASN A 17 0.055 -9.592 -5.928 1.00 0.00 C ATOM 315 CG ASN A 17 -0.643 -9.803 -7.258 1.00 0.00 C ATOM 316 OD1 ASN A 17 -1.079 -10.910 -7.574 1.00 0.00 O ATOM 317 ND2 ASN A 17 -0.751 -8.739 -8.045 1.00 0.00 N ATOM 0 H ASN A 17 -0.458 -8.889 -3.608 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.315 -11.086 -5.218 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.120 -8.572 -5.587 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.131 -9.702 -6.064 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.210 -8.820 -8.952 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.375 -7.841 -7.742 1.00 0.00 H new ATOM 324 N TRP A 18 1.535 -11.315 -3.631 1.00 0.00 N ATOM 325 CA TRP A 18 2.616 -12.226 -3.270 1.00 0.00 C ATOM 326 C TRP A 18 2.139 -13.257 -2.251 1.00 0.00 C ATOM 327 O TRP A 18 2.636 -14.382 -2.212 1.00 0.00 O ATOM 328 CB TRP A 18 3.805 -11.442 -2.708 1.00 0.00 C ATOM 329 CG TRP A 18 5.034 -11.535 -3.560 1.00 0.00 C ATOM 330 CD1 TRP A 18 5.908 -10.527 -3.851 1.00 0.00 C ATOM 331 CD2 TRP A 18 5.526 -12.700 -4.233 1.00 0.00 C ATOM 332 NE1 TRP A 18 6.913 -10.994 -4.663 1.00 0.00 N ATOM 333 CE2 TRP A 18 6.702 -12.325 -4.911 1.00 0.00 C ATOM 334 CE3 TRP A 18 5.088 -14.025 -4.327 1.00 0.00 C ATOM 335 CZ2 TRP A 18 7.442 -13.226 -5.672 1.00 0.00 C ATOM 336 CZ3 TRP A 18 5.825 -14.918 -5.083 1.00 0.00 C ATOM 337 CH2 TRP A 18 6.991 -14.515 -5.746 1.00 0.00 C ATOM 0 H TRP A 18 1.519 -10.447 -3.096 1.00 0.00 H new ATOM 0 HA TRP A 18 2.933 -12.753 -4.170 1.00 0.00 H new ATOM 0 HB2 TRP A 18 3.523 -10.394 -2.603 1.00 0.00 H new ATOM 0 HB3 TRP A 18 4.035 -11.812 -1.709 1.00 0.00 H new ATOM 0 HD1 TRP A 18 5.822 -9.511 -3.495 1.00 0.00 H new ATOM 0 HE1 TRP A 18 7.690 -10.440 -5.023 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.191 -14.345 -3.818 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.341 -12.918 -6.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.496 -15.943 -5.164 1.00 0.00 H new ATOM 0 HH2 TRP A 18 7.545 -15.237 -6.328 1.00 0.00 H new ATOM 348 N LYS A 19 1.171 -12.865 -1.427 1.00 0.00 N ATOM 349 CA LYS A 19 0.627 -13.755 -0.407 1.00 0.00 C ATOM 350 C LYS A 19 0.055 -15.021 -1.039 1.00 0.00 C ATOM 351 O LYS A 19 -0.435 -14.998 -2.168 1.00 0.00 O ATOM 352 CB LYS A 19 -0.459 -13.039 0.398 1.00 0.00 C ATOM 353 CG LYS A 19 -1.061 -13.893 1.502 1.00 0.00 C ATOM 354 CD LYS A 19 -2.350 -14.560 1.050 1.00 0.00 C ATOM 355 CE LYS A 19 -3.519 -13.590 1.081 1.00 0.00 C ATOM 356 NZ LYS A 19 -4.779 -14.252 1.519 1.00 0.00 N ATOM 0 H LYS A 19 0.748 -11.937 -1.446 1.00 0.00 H new ATOM 0 HA LYS A 19 1.439 -14.039 0.263 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.037 -12.136 0.838 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.253 -12.723 -0.279 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.343 -14.655 1.807 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.258 -13.273 2.377 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.225 -14.949 0.039 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.566 -15.412 1.695 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.289 -12.766 1.756 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.661 -13.160 0.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.552 -13.556 1.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.013 -15.023 0.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.653 -14.640 2.476 1.00 0.00 H new