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+ 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+ 162:sc= -0.0194 (180deg=-0.216) USER MOD Single : A 17 ASN : amide:sc= 0.202 X(o=0.2,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -151:sc= -0.197 (180deg=-0.898) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -4.160 4.804 -8.308 1.00 0.00 N ATOM 58 CA VAL A 4 -4.544 4.209 -7.038 1.00 0.00 C ATOM 59 C VAL A 4 -3.400 3.314 -6.577 1.00 0.00 C ATOM 60 O VAL A 4 -3.334 2.886 -5.426 1.00 0.00 O ATOM 61 CB VAL A 4 -5.840 3.381 -7.156 1.00 0.00 C ATOM 62 CG1 VAL A 4 -5.682 2.278 -8.191 1.00 0.00 C ATOM 63 CG2 VAL A 4 -6.229 2.802 -5.803 1.00 0.00 C ATOM 0 HA VAL A 4 -4.738 5.004 -6.318 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.641 4.042 -7.487 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -6.608 1.706 -8.258 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.457 2.720 -9.162 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.868 1.616 -7.896 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.146 2.221 -5.906 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.429 2.157 -5.440 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.391 3.613 -5.093 1.00 0.00 H new ATOM 73 N PHE A 5 -2.490 3.066 -7.519 1.00 0.00 N ATOM 74 CA PHE A 5 -1.305 2.260 -7.304 1.00 0.00 C ATOM 75 C PHE A 5 -0.591 2.644 -6.018 1.00 0.00 C ATOM 76 O PHE A 5 0.096 1.830 -5.402 1.00 0.00 O ATOM 77 CB PHE A 5 -0.378 2.442 -8.509 1.00 0.00 C ATOM 78 CG PHE A 5 0.782 1.488 -8.535 1.00 0.00 C ATOM 79 CD1 PHE A 5 0.580 0.126 -8.383 1.00 0.00 C ATOM 80 CD2 PHE A 5 2.075 1.955 -8.711 1.00 0.00 C ATOM 81 CE1 PHE A 5 1.646 -0.754 -8.407 1.00 0.00 C ATOM 82 CE2 PHE A 5 3.145 1.080 -8.736 1.00 0.00 C ATOM 83 CZ PHE A 5 2.930 -0.276 -8.584 1.00 0.00 C ATOM 0 H PHE A 5 -2.564 3.430 -8.469 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.595 1.214 -7.203 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.958 2.318 -9.423 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.004 3.463 -8.510 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.422 -0.253 -8.244 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.249 3.014 -8.830 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.475 -1.814 -8.288 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.148 1.456 -8.874 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.764 -0.961 -8.604 1.00 0.00 H new ATOM 93 N LYS A 6 -0.773 3.886 -5.622 1.00 0.00 N ATOM 94 CA LYS A 6 -0.165 4.399 -4.403 1.00 0.00 C ATOM 95 C LYS A 6 -0.794 3.736 -3.187 1.00 0.00 C ATOM 96 O LYS A 6 -0.109 3.419 -2.214 1.00 0.00 O ATOM 97 CB LYS A 6 -0.323 5.920 -4.323 1.00 0.00 C ATOM 98 CG LYS A 6 0.997 6.661 -4.183 1.00 0.00 C ATOM 99 CD LYS A 6 0.881 7.830 -3.218 1.00 0.00 C ATOM 100 CE LYS A 6 2.245 8.268 -2.708 1.00 0.00 C ATOM 101 NZ LYS A 6 2.299 9.733 -2.450 1.00 0.00 N ATOM 0 H LYS A 6 -1.340 4.567 -6.127 1.00 0.00 H new ATOM 0 HA LYS A 6 0.900 4.165 -4.419 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.835 6.272 -5.219 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.961 6.167 -3.474 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.766 5.973 -3.832 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.317 7.025 -5.160 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.391 8.667 -3.716 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.250 7.547 -2.376 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.479 7.729 -1.790 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.008 8.000 -3.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.245 9.990 -2.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.101 10.248 -3.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.588 9.986 -1.734 1.00 0.00 H new ATOM 115 N ARG A 7 -2.103 3.512 -3.257 1.00 0.00 N ATOM 116 CA ARG A 7 -2.819 2.867 -2.167 1.00 0.00 C ATOM 117 C ARG A 7 -2.277 1.460 -1.950 1.00 0.00 C ATOM 118 O ARG A 7 -2.235 0.966 -0.823 1.00 0.00 O ATOM 119 CB ARG A 7 -4.319 2.814 -2.464 1.00 0.00 C ATOM 120 CG ARG A 7 -5.127 3.853 -1.704 1.00 0.00 C ATOM 121 CD ARG A 7 -6.580 3.860 -2.146 1.00 0.00 C ATOM 122 NE ARG A 7 -7.411 4.694 -1.281 1.00 0.00 N ATOM 123 CZ ARG A 7 -8.609 5.160 -1.627 1.00 0.00 C ATOM 124 NH1 ARG A 7 -9.120 4.875 -2.819 1.00 0.00 N ATOM 125 NH2 ARG A 7 -9.297 5.912 -0.780 1.00 0.00 N ATOM 0 H ARG A 7 -2.685 3.767 -4.055 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.669 3.451 -1.259 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.474 2.956 -3.533 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.695 1.821 -2.217 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.072 3.648 -0.635 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.693 4.840 -1.862 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.645 4.224 -3.172 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.964 2.840 -2.144 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.052 4.933 -0.357 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.594 4.297 -3.474 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.038 5.234 -3.079 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.909 6.134 0.137 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.215 6.269 -1.045 1.00 0.00 H new ATOM 139 N LEU A 8 -1.851 0.823 -3.039 1.00 0.00 N ATOM 140 CA LEU A 8 -1.299 -0.522 -2.963 1.00 0.00 C ATOM 141 C LEU A 8 -0.042 -0.528 -2.104 1.00 0.00 C ATOM 142 O LEU A 8 0.165 -1.433 -1.295 1.00 0.00 O ATOM 143 CB LEU A 8 -0.983 -1.052 -4.364 1.00 0.00 C ATOM 144 CG LEU A 8 -2.129 -1.802 -5.046 1.00 0.00 C ATOM 145 CD1 LEU A 8 -2.106 -1.559 -6.547 1.00 0.00 C ATOM 146 CD2 LEU A 8 -2.046 -3.290 -4.743 1.00 0.00 C ATOM 0 H LEU A 8 -1.878 1.217 -3.979 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.042 -1.175 -2.504 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.691 -0.213 -4.996 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.122 -1.717 -4.299 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.072 -1.424 -4.652 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.928 -2.100 -7.016 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.214 -0.493 -6.745 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.159 -1.910 -6.958 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.869 -3.808 -5.236 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.098 -3.684 -5.109 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.112 -3.446 -3.666 1.00 0.00 H new ATOM 158 N GLU A 9 0.790 0.495 -2.274 1.00 0.00 N ATOM 159 CA GLU A 9 2.017 0.609 -1.499 1.00 0.00 C ATOM 160 C GLU A 9 1.687 0.850 -0.034 1.00 0.00 C ATOM 161 O GLU A 9 2.412 0.410 0.858 1.00 0.00 O ATOM 162 CB GLU A 9 2.891 1.743 -2.039 1.00 0.00 C ATOM 163 CG GLU A 9 4.372 1.405 -2.076 1.00 0.00 C ATOM 164 CD GLU A 9 5.234 2.487 -1.456 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.253 3.613 -1.996 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.890 2.210 -0.430 1.00 0.00 O ATOM 0 H GLU A 9 0.636 1.253 -2.939 1.00 0.00 H new ATOM 0 HA GLU A 9 2.573 -0.325 -1.588 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.560 1.998 -3.046 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.744 2.629 -1.421 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.540 0.466 -1.549 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.679 1.249 -3.110 1.00 0.00 H new ATOM 173 N LYS A 10 0.576 1.537 0.208 1.00 0.00 N ATOM 174 CA LYS A 10 0.139 1.818 1.566 1.00 0.00 C ATOM 175 C LYS A 10 -0.294 0.528 2.245 1.00 0.00 C ATOM 176 O LYS A 10 -0.094 0.347 3.446 1.00 0.00 O ATOM 177 CB LYS A 10 -1.010 2.827 1.564 1.00 0.00 C ATOM 178 CG LYS A 10 -1.507 3.184 2.956 1.00 0.00 C ATOM 179 CD LYS A 10 -1.717 4.683 3.110 1.00 0.00 C ATOM 180 CE LYS A 10 -3.127 5.006 3.580 1.00 0.00 C ATOM 181 NZ LYS A 10 -3.135 6.064 4.628 1.00 0.00 N ATOM 0 H LYS A 10 -0.036 1.908 -0.519 1.00 0.00 H new ATOM 0 HA LYS A 10 0.972 2.250 2.120 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.683 3.736 1.059 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.839 2.421 0.984 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.444 2.663 3.153 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.788 2.839 3.699 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.995 5.081 3.823 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.529 5.177 2.157 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.727 5.332 2.730 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.595 4.103 3.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.114 6.255 4.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.584 5.743 5.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.712 6.934 4.246 1.00 0.00 H new ATOM 195 N LEU A 11 -0.874 -0.377 1.461 1.00 0.00 N ATOM 196 CA LEU A 11 -1.315 -1.660 1.988 1.00 0.00 C ATOM 197 C LEU A 11 -0.117 -2.507 2.389 1.00 0.00 C ATOM 198 O LEU A 11 -0.233 -3.427 3.199 1.00 0.00 O ATOM 199 CB LEU A 11 -2.171 -2.401 0.959 1.00 0.00 C ATOM 200 CG LEU A 11 -3.358 -3.173 1.540 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.526 -3.169 0.567 1.00 0.00 C ATOM 202 CD2 LEU A 11 -2.950 -4.598 1.881 1.00 0.00 C ATOM 0 H LEU A 11 -1.048 -0.245 0.465 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.925 -1.477 2.873 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.546 -1.679 0.234 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.535 -3.099 0.414 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.676 -2.677 2.457 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.360 -3.723 0.998 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.834 -2.142 0.373 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.222 -3.640 -0.368 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.806 -5.133 2.293 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.606 -5.104 0.979 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.145 -4.580 2.616 1.00 0.00 H new ATOM 214 N PHE A 12 1.038 -2.178 1.826 1.00 0.00 N ATOM 215 CA PHE A 12 2.267 -2.892 2.134 1.00 0.00 C ATOM 216 C PHE A 12 2.736 -2.538 3.538 1.00 0.00 C ATOM 217 O PHE A 12 3.294 -3.375 4.248 1.00 0.00 O ATOM 218 CB PHE A 12 3.355 -2.555 1.111 1.00 0.00 C ATOM 219 CG PHE A 12 4.156 -3.747 0.672 1.00 0.00 C ATOM 220 CD1 PHE A 12 5.149 -4.269 1.486 1.00 0.00 C ATOM 221 CD2 PHE A 12 3.916 -4.345 -0.555 1.00 0.00 C ATOM 222 CE1 PHE A 12 5.888 -5.366 1.084 1.00 0.00 C ATOM 223 CE2 PHE A 12 4.652 -5.442 -0.962 1.00 0.00 C ATOM 224 CZ PHE A 12 5.639 -5.953 -0.141 1.00 0.00 C ATOM 0 H PHE A 12 1.148 -1.420 1.153 1.00 0.00 H new ATOM 0 HA PHE A 12 2.070 -3.963 2.086 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.891 -2.097 0.237 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.028 -1.813 1.540 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.348 -3.814 2.445 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.145 -3.950 -1.200 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.659 -5.763 1.727 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.456 -5.899 -1.921 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.215 -6.810 -0.457 1.00 0.00 H new ATOM 234 N SER A 13 2.490 -1.294 3.939 1.00 0.00 N ATOM 235 CA SER A 13 2.872 -0.837 5.266 1.00 0.00 C ATOM 236 C SER A 13 2.113 -1.623 6.325 1.00 0.00 C ATOM 237 O SER A 13 2.635 -1.893 7.407 1.00 0.00 O ATOM 238 CB SER A 13 2.595 0.660 5.420 1.00 0.00 C ATOM 239 OG SER A 13 3.741 1.428 5.093 1.00 0.00 O ATOM 0 H SER A 13 2.029 -0.589 3.364 1.00 0.00 H new ATOM 0 HA SER A 13 3.941 -1.004 5.397 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.765 0.947 4.775 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.291 0.873 6.445 1.00 0.00 H new ATOM 0 HG SER A 13 3.537 2.381 5.198 1.00 0.00 H new ATOM 245 N LYS A 14 0.881 -2.002 5.998 1.00 0.00 N ATOM 246 CA LYS A 14 0.057 -2.773 6.917 1.00 0.00 C ATOM 247 C LYS A 14 0.715 -4.114 7.210 1.00 0.00 C ATOM 248 O LYS A 14 0.584 -4.655 8.308 1.00 0.00 O ATOM 249 CB LYS A 14 -1.341 -2.988 6.332 1.00 0.00 C ATOM 250 CG LYS A 14 -2.328 -3.586 7.320 1.00 0.00 C ATOM 251 CD LYS A 14 -3.135 -2.506 8.024 1.00 0.00 C ATOM 252 CE LYS A 14 -4.316 -2.055 7.180 1.00 0.00 C ATOM 253 NZ LYS A 14 -5.377 -3.097 7.107 1.00 0.00 N ATOM 0 H LYS A 14 0.434 -1.788 5.106 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.040 -2.215 7.849 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.728 -2.033 5.977 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.266 -3.643 5.464 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.003 -4.263 6.797 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.790 -4.180 8.059 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.494 -2.884 8.981 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.493 -1.652 8.239 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.734 -1.140 7.600 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.973 -1.816 6.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.270 -2.662 6.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.095 -3.832 6.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.508 -3.525 8.046 1.00 0.00 H new ATOM 267 N ILE A 15 1.436 -4.640 6.223 1.00 0.00 N ATOM 268 CA ILE A 15 2.127 -5.909 6.385 1.00 0.00 C ATOM 269 C ILE A 15 3.164 -5.809 7.495 1.00 0.00 C ATOM 270 O ILE A 15 3.385 -6.763 8.241 1.00 0.00 O ATOM 271 CB ILE A 15 2.820 -6.341 5.078 1.00 0.00 C ATOM 272 CG1 ILE A 15 1.821 -6.315 3.916 1.00 0.00 C ATOM 273 CG2 ILE A 15 3.440 -7.724 5.234 1.00 0.00 C ATOM 274 CD1 ILE A 15 0.856 -7.482 3.910 1.00 0.00 C ATOM 0 H ILE A 15 1.555 -4.206 5.307 1.00 0.00 H new ATOM 0 HA ILE A 15 1.380 -6.659 6.647 1.00 0.00 H new ATOM 0 HB ILE A 15 3.622 -5.637 4.856 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.252 -5.386 3.959 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.372 -6.307 2.976 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.925 -8.013 4.301 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.178 -7.703 6.036 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.661 -8.447 5.477 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.182 -7.392 3.058 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.414 -8.415 3.834 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.277 -7.480 4.833 1.00 0.00 H new ATOM 286 N TRP A 16 3.789 -4.640 7.607 1.00 0.00 N ATOM 287 CA TRP A 16 4.792 -4.415 8.638 1.00 0.00 C ATOM 288 C TRP A 16 4.149 -4.402 10.019 1.00 0.00 C ATOM 289 O TRP A 16 4.825 -4.571 11.034 1.00 0.00 O ATOM 290 CB TRP A 16 5.533 -3.100 8.388 1.00 0.00 C ATOM 291 CG TRP A 16 6.662 -3.233 7.412 1.00 0.00 C ATOM 292 CD1 TRP A 16 6.902 -2.446 6.323 1.00 0.00 C ATOM 293 CD2 TRP A 16 7.703 -4.216 7.435 1.00 0.00 C ATOM 294 NE1 TRP A 16 8.030 -2.878 5.669 1.00 0.00 N ATOM 295 CE2 TRP A 16 8.539 -3.964 6.332 1.00 0.00 C ATOM 296 CE3 TRP A 16 8.010 -5.284 8.282 1.00 0.00 C ATOM 297 CZ2 TRP A 16 9.661 -4.741 6.055 1.00 0.00 C ATOM 298 CZ3 TRP A 16 9.123 -6.055 8.006 1.00 0.00 C ATOM 299 CH2 TRP A 16 9.937 -5.780 6.900 1.00 0.00 C ATOM 0 H TRP A 16 3.618 -3.839 6.999 1.00 0.00 H new ATOM 0 HA TRP A 16 5.511 -5.233 8.598 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.826 -2.358 8.017 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.922 -2.725 9.334 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.294 -1.606 6.020 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.425 -2.459 4.827 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.388 -5.503 9.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 10.291 -4.530 5.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 9.369 -6.883 8.654 1.00 0.00 H new ATOM 0 HH2 TRP A 16 10.800 -6.401 6.711 1.00 0.00 H new ATOM 310 N ASN A 17 2.837 -4.212 10.045 1.00 0.00 N ATOM 311 CA ASN A 17 2.092 -4.190 11.296 1.00 0.00 C ATOM 312 C ASN A 17 1.864 -5.609 11.803 1.00 0.00 C ATOM 313 O ASN A 17 1.791 -5.845 13.010 1.00 0.00 O ATOM 314 CB ASN A 17 0.750 -3.481 11.104 1.00 0.00 C ATOM 315 CG ASN A 17 0.335 -2.692 12.330 1.00 0.00 C ATOM 316 OD1 ASN A 17 0.144 -1.477 12.265 1.00 0.00 O ATOM 317 ND2 ASN A 17 0.194 -3.380 13.457 1.00 0.00 N ATOM 0 H ASN A 17 2.266 -4.071 9.212 1.00 0.00 H new ATOM 0 HA ASN A 17 2.676 -3.642 12.035 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.816 -2.810 10.248 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.018 -4.219 10.872 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.083 -2.903 14.315 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.363 -4.386 13.465 1.00 0.00 H new ATOM 324 N ASP A 18 1.757 -6.554 10.873 1.00 0.00 N ATOM 325 CA ASP A 18 1.544 -7.952 11.225 1.00 0.00 C ATOM 326 C ASP A 18 2.834 -8.583 11.738 1.00 0.00 C ATOM 327 O ASP A 18 2.805 -9.496 12.563 1.00 0.00 O ATOM 328 CB ASP A 18 1.026 -8.732 10.015 1.00 0.00 C ATOM 329 CG ASP A 18 -0.161 -8.057 9.356 1.00 0.00 C ATOM 330 OD1 ASP A 18 0.057 -7.156 8.519 1.00 0.00 O ATOM 331 OD2 ASP A 18 -1.309 -8.430 9.678 1.00 0.00 O ATOM 0 H ASP A 18 1.814 -6.376 9.870 1.00 0.00 H new ATOM 0 HA ASP A 18 0.798 -7.993 12.019 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.829 -8.841 9.286 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.741 -9.736 10.329 1.00 0.00 H new ATOM 336 N LYS A 19 3.967 -8.091 11.244 1.00 0.00 N ATOM 337 CA LYS A 19 5.267 -8.607 11.653 1.00 0.00 C ATOM 338 C LYS A 19 5.548 -8.274 13.116 1.00 0.00 C ATOM 339 O LYS A 19 6.281 -7.334 13.420 1.00 0.00 O ATOM 340 CB LYS A 19 6.371 -8.029 10.765 1.00 0.00 C ATOM 341 CG LYS A 19 6.803 -8.963 9.646 1.00 0.00 C ATOM 342 CD LYS A 19 8.101 -9.677 9.985 1.00 0.00 C ATOM 343 CE LYS A 19 8.199 -11.020 9.280 1.00 0.00 C ATOM 344 NZ LYS A 19 7.083 -11.930 9.662 1.00 0.00 N ATOM 0 H LYS A 19 4.010 -7.336 10.560 1.00 0.00 H new ATOM 0 HA LYS A 19 5.252 -9.691 11.542 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.023 -7.092 10.331 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.237 -7.792 11.384 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.020 -9.698 9.462 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.929 -8.394 8.725 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.947 -9.052 9.698 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.165 -9.825 11.063 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.188 -10.865 8.201 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.151 -11.490 9.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.401 -12.918 9.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.789 -11.728 10.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.278 -11.781 9.021 1.00 0.00 H new