USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=4 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+ -129:sc= 0 (180deg=-0.957) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -157:sc= -0.0262 (180deg=-0.221) USER MOD Single : A 17 ASN : amide:sc= -0.26 X(o=-0.26,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -159:sc= -0.107 (180deg=-0.619) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -3.898 4.771 -8.186 1.00 0.00 N ATOM 58 CA VAL A 4 -4.343 4.146 -6.951 1.00 0.00 C ATOM 59 C VAL A 4 -3.167 3.375 -6.365 1.00 0.00 C ATOM 60 O VAL A 4 -3.178 2.954 -5.209 1.00 0.00 O ATOM 61 CB VAL A 4 -5.527 3.188 -7.180 1.00 0.00 C ATOM 62 CG1 VAL A 4 -6.041 2.647 -5.855 1.00 0.00 C ATOM 63 CG2 VAL A 4 -6.640 3.889 -7.945 1.00 0.00 C ATOM 0 HA VAL A 4 -4.687 4.923 -6.268 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.179 2.346 -7.779 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -6.877 1.972 -6.037 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.242 2.106 -5.348 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.373 3.475 -5.228 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.468 3.197 -8.098 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.987 4.750 -7.374 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.263 4.223 -8.912 1.00 0.00 H new ATOM 73 N PHE A 5 -2.142 3.223 -7.206 1.00 0.00 N ATOM 74 CA PHE A 5 -0.909 2.543 -6.863 1.00 0.00 C ATOM 75 C PHE A 5 -0.406 2.947 -5.487 1.00 0.00 C ATOM 76 O PHE A 5 0.260 2.174 -4.798 1.00 0.00 O ATOM 77 CB PHE A 5 0.133 2.875 -7.934 1.00 0.00 C ATOM 78 CG PHE A 5 1.414 2.102 -7.798 1.00 0.00 C ATOM 79 CD1 PHE A 5 1.395 0.723 -7.663 1.00 0.00 C ATOM 80 CD2 PHE A 5 2.636 2.754 -7.805 1.00 0.00 C ATOM 81 CE1 PHE A 5 2.571 0.009 -7.537 1.00 0.00 C ATOM 82 CE2 PHE A 5 3.816 2.046 -7.679 1.00 0.00 C ATOM 83 CZ PHE A 5 3.783 0.671 -7.545 1.00 0.00 C ATOM 0 H PHE A 5 -2.154 3.579 -8.162 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.091 1.469 -6.828 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.296 2.679 -8.917 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.357 3.941 -7.891 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.450 0.200 -7.656 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.667 3.828 -7.910 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.543 -1.066 -7.432 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.762 2.566 -7.685 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.704 0.115 -7.447 1.00 0.00 H new ATOM 93 N LYS A 6 -0.741 4.158 -5.099 1.00 0.00 N ATOM 94 CA LYS A 6 -0.343 4.686 -3.801 1.00 0.00 C ATOM 95 C LYS A 6 -1.043 3.922 -2.687 1.00 0.00 C ATOM 96 O LYS A 6 -0.430 3.572 -1.679 1.00 0.00 O ATOM 97 CB LYS A 6 -0.669 6.179 -3.708 1.00 0.00 C ATOM 98 CG LYS A 6 0.557 7.058 -3.517 1.00 0.00 C ATOM 99 CD LYS A 6 1.328 6.675 -2.264 1.00 0.00 C ATOM 100 CE LYS A 6 2.829 6.746 -2.491 1.00 0.00 C ATOM 101 NZ LYS A 6 3.584 6.792 -1.207 1.00 0.00 N ATOM 0 H LYS A 6 -1.292 4.804 -5.664 1.00 0.00 H new ATOM 0 HA LYS A 6 0.734 4.560 -3.689 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.188 6.486 -4.616 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.356 6.342 -2.877 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.208 6.970 -4.387 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.251 8.102 -3.452 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.051 7.341 -1.447 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.052 5.665 -1.960 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.150 5.880 -3.070 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.065 7.630 -3.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.604 6.840 -1.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.297 7.632 -0.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.379 5.936 -0.653 1.00 0.00 H new ATOM 115 N ARG A 7 -2.329 3.651 -2.883 1.00 0.00 N ATOM 116 CA ARG A 7 -3.105 2.911 -1.900 1.00 0.00 C ATOM 117 C ARG A 7 -2.534 1.510 -1.732 1.00 0.00 C ATOM 118 O ARG A 7 -2.545 0.950 -0.636 1.00 0.00 O ATOM 119 CB ARG A 7 -4.572 2.829 -2.322 1.00 0.00 C ATOM 120 CG ARG A 7 -5.406 4.013 -1.860 1.00 0.00 C ATOM 121 CD ARG A 7 -4.821 5.330 -2.344 1.00 0.00 C ATOM 122 NE ARG A 7 -5.648 6.471 -1.958 1.00 0.00 N ATOM 123 CZ ARG A 7 -6.780 6.807 -2.573 1.00 0.00 C ATOM 124 NH1 ARG A 7 -7.222 6.094 -3.601 1.00 0.00 N ATOM 125 NH2 ARG A 7 -7.473 7.859 -2.158 1.00 0.00 N ATOM 0 H ARG A 7 -2.853 3.933 -3.712 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.047 3.438 -0.947 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.625 2.760 -3.408 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.005 1.912 -1.923 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.425 3.908 -2.231 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.462 4.017 -0.771 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.819 5.454 -1.934 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.721 5.305 -3.429 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.340 7.043 -1.172 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.694 5.283 -3.924 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.090 6.356 -4.068 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.139 8.411 -1.368 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.340 8.117 -2.629 1.00 0.00 H new ATOM 139 N LEU A 8 -2.024 0.953 -2.828 1.00 0.00 N ATOM 140 CA LEU A 8 -1.436 -0.378 -2.800 1.00 0.00 C ATOM 141 C LEU A 8 -0.194 -0.386 -1.921 1.00 0.00 C ATOM 142 O LEU A 8 0.044 -1.336 -1.175 1.00 0.00 O ATOM 143 CB LEU A 8 -1.084 -0.838 -4.216 1.00 0.00 C ATOM 144 CG LEU A 8 -0.577 -2.278 -4.322 1.00 0.00 C ATOM 145 CD1 LEU A 8 -1.073 -2.926 -5.605 1.00 0.00 C ATOM 146 CD2 LEU A 8 0.943 -2.312 -4.259 1.00 0.00 C ATOM 0 H LEU A 8 -2.007 1.404 -3.743 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.167 -1.070 -2.382 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.967 -0.733 -4.846 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.323 -0.170 -4.620 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.970 -2.845 -3.478 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.702 -3.949 -5.663 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.163 -2.934 -5.611 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.710 -2.360 -6.463 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.287 -3.343 -4.336 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.354 -1.730 -5.084 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.278 -1.887 -3.313 1.00 0.00 H new ATOM 158 N GLU A 9 0.589 0.685 -2.001 1.00 0.00 N ATOM 159 CA GLU A 9 1.796 0.800 -1.196 1.00 0.00 C ATOM 160 C GLU A 9 1.432 0.937 0.275 1.00 0.00 C ATOM 161 O GLU A 9 2.178 0.505 1.154 1.00 0.00 O ATOM 162 CB GLU A 9 2.631 2.000 -1.648 1.00 0.00 C ATOM 163 CG GLU A 9 3.677 1.652 -2.695 1.00 0.00 C ATOM 164 CD GLU A 9 4.609 0.545 -2.242 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.524 0.829 -1.441 1.00 0.00 O ATOM 166 OE2 GLU A 9 4.423 -0.607 -2.689 1.00 0.00 O ATOM 0 H GLU A 9 0.409 1.481 -2.613 1.00 0.00 H new ATOM 0 HA GLU A 9 2.390 -0.104 -1.330 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.966 2.764 -2.050 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.128 2.434 -0.780 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.178 1.348 -3.615 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.262 2.542 -2.929 1.00 0.00 H new ATOM 173 N LYS A 10 0.269 1.528 0.536 1.00 0.00 N ATOM 174 CA LYS A 10 -0.203 1.705 1.900 1.00 0.00 C ATOM 175 C LYS A 10 -0.589 0.359 2.498 1.00 0.00 C ATOM 176 O LYS A 10 -0.349 0.099 3.677 1.00 0.00 O ATOM 177 CB LYS A 10 -1.399 2.661 1.933 1.00 0.00 C ATOM 178 CG LYS A 10 -1.075 4.017 2.541 1.00 0.00 C ATOM 179 CD LYS A 10 -1.671 5.153 1.724 1.00 0.00 C ATOM 180 CE LYS A 10 -0.638 5.773 0.797 1.00 0.00 C ATOM 181 NZ LYS A 10 -1.013 7.156 0.393 1.00 0.00 N ATOM 0 H LYS A 10 -0.361 1.891 -0.180 1.00 0.00 H new ATOM 0 HA LYS A 10 0.602 2.138 2.494 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.767 2.806 0.917 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.207 2.200 2.502 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.459 4.061 3.560 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.006 4.140 2.602 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.510 4.780 1.137 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.065 5.917 2.394 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.332 5.791 1.294 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.529 5.152 -0.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.960 7.242 -0.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.983 7.359 0.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.358 7.835 0.830 1.00 0.00 H new ATOM 195 N LEU A 11 -1.180 -0.500 1.672 1.00 0.00 N ATOM 196 CA LEU A 11 -1.586 -1.825 2.120 1.00 0.00 C ATOM 197 C LEU A 11 -0.370 -2.702 2.380 1.00 0.00 C ATOM 198 O LEU A 11 -0.437 -3.670 3.136 1.00 0.00 O ATOM 199 CB LEU A 11 -2.506 -2.485 1.091 1.00 0.00 C ATOM 200 CG LEU A 11 -3.413 -3.585 1.644 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.351 -3.022 2.701 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.205 -4.236 0.519 1.00 0.00 C ATOM 0 H LEU A 11 -1.387 -0.302 0.693 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.136 -1.712 3.054 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.130 -1.715 0.637 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.892 -2.907 0.296 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.788 -4.346 2.111 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.989 -3.819 3.083 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.767 -2.601 3.519 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.971 -2.242 2.259 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.846 -5.017 0.929 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.820 -3.484 0.025 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.517 -4.674 -0.204 1.00 0.00 H new ATOM 214 N PHE A 12 0.744 -2.344 1.760 1.00 0.00 N ATOM 215 CA PHE A 12 1.984 -3.085 1.935 1.00 0.00 C ATOM 216 C PHE A 12 2.625 -2.713 3.263 1.00 0.00 C ATOM 217 O PHE A 12 3.235 -3.551 3.928 1.00 0.00 O ATOM 218 CB PHE A 12 2.950 -2.800 0.783 1.00 0.00 C ATOM 219 CG PHE A 12 3.999 -3.860 0.603 1.00 0.00 C ATOM 220 CD1 PHE A 12 5.146 -3.858 1.381 1.00 0.00 C ATOM 221 CD2 PHE A 12 3.838 -4.859 -0.344 1.00 0.00 C ATOM 222 CE1 PHE A 12 6.112 -4.833 1.218 1.00 0.00 C ATOM 223 CE2 PHE A 12 4.801 -5.836 -0.512 1.00 0.00 C ATOM 224 CZ PHE A 12 5.940 -5.823 0.270 1.00 0.00 C ATOM 0 H PHE A 12 0.815 -1.544 1.131 1.00 0.00 H new ATOM 0 HA PHE A 12 1.757 -4.151 1.935 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.381 -2.703 -0.142 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.439 -1.842 0.959 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.287 -3.086 2.123 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.950 -4.874 -0.958 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.001 -4.821 1.831 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.663 -6.609 -1.254 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.694 -6.585 0.140 1.00 0.00 H new ATOM 234 N SER A 13 2.463 -1.454 3.655 1.00 0.00 N ATOM 235 CA SER A 13 3.006 -0.976 4.916 1.00 0.00 C ATOM 236 C SER A 13 2.271 -1.630 6.077 1.00 0.00 C ATOM 237 O SER A 13 2.846 -1.857 7.142 1.00 0.00 O ATOM 238 CB SER A 13 2.890 0.547 5.009 1.00 0.00 C ATOM 239 OG SER A 13 3.839 1.183 4.170 1.00 0.00 O ATOM 0 H SER A 13 1.960 -0.749 3.117 1.00 0.00 H new ATOM 0 HA SER A 13 4.061 -1.244 4.965 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.884 0.856 4.725 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.042 0.864 6.041 1.00 0.00 H new ATOM 0 HG SER A 13 3.743 2.155 4.246 1.00 0.00 H new ATOM 245 N LYS A 14 0.996 -1.946 5.858 1.00 0.00 N ATOM 246 CA LYS A 14 0.188 -2.590 6.882 1.00 0.00 C ATOM 247 C LYS A 14 0.716 -3.990 7.164 1.00 0.00 C ATOM 248 O LYS A 14 0.641 -4.477 8.292 1.00 0.00 O ATOM 249 CB LYS A 14 -1.277 -2.657 6.444 1.00 0.00 C ATOM 250 CG LYS A 14 -2.211 -3.179 7.524 1.00 0.00 C ATOM 251 CD LYS A 14 -2.776 -4.545 7.166 1.00 0.00 C ATOM 252 CE LYS A 14 -4.246 -4.459 6.784 1.00 0.00 C ATOM 253 NZ LYS A 14 -5.100 -4.085 7.944 1.00 0.00 N ATOM 0 H LYS A 14 0.505 -1.766 4.982 1.00 0.00 H new ATOM 0 HA LYS A 14 0.250 -1.999 7.796 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.604 -1.662 6.143 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.356 -3.298 5.566 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.673 -3.244 8.470 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.029 -2.474 7.670 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.208 -4.969 6.338 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.658 -5.222 8.012 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.372 -3.724 5.989 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.574 -5.419 6.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.075 -4.404 7.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.732 -4.537 8.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.090 -3.052 8.064 1.00 0.00 H new ATOM 267 N ILE A 15 1.262 -4.630 6.133 1.00 0.00 N ATOM 268 CA ILE A 15 1.813 -5.969 6.280 1.00 0.00 C ATOM 269 C ILE A 15 3.020 -5.948 7.208 1.00 0.00 C ATOM 270 O ILE A 15 3.223 -6.869 7.999 1.00 0.00 O ATOM 271 CB ILE A 15 2.228 -6.566 4.920 1.00 0.00 C ATOM 272 CG1 ILE A 15 1.075 -6.464 3.920 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.666 -8.014 5.087 1.00 0.00 C ATOM 274 CD1 ILE A 15 1.408 -7.027 2.555 1.00 0.00 C ATOM 0 H ILE A 15 1.333 -4.243 5.192 1.00 0.00 H new ATOM 0 HA ILE A 15 1.030 -6.595 6.708 1.00 0.00 H new ATOM 0 HB ILE A 15 3.072 -5.995 4.532 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.209 -6.992 4.321 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.789 -5.418 3.813 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.956 -8.421 4.118 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.515 -8.061 5.769 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.841 -8.599 5.494 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.545 -6.921 1.897 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.254 -6.484 2.134 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.665 -8.082 2.649 1.00 0.00 H new ATOM 286 N TRP A 16 3.813 -4.884 7.116 1.00 0.00 N ATOM 287 CA TRP A 16 4.991 -4.741 7.961 1.00 0.00 C ATOM 288 C TRP A 16 4.588 -4.422 9.396 1.00 0.00 C ATOM 289 O TRP A 16 5.390 -4.548 10.321 1.00 0.00 O ATOM 290 CB TRP A 16 5.914 -3.650 7.414 1.00 0.00 C ATOM 291 CG TRP A 16 7.358 -4.051 7.392 1.00 0.00 C ATOM 292 CD1 TRP A 16 7.994 -4.872 8.277 1.00 0.00 C ATOM 293 CD2 TRP A 16 8.345 -3.646 6.437 1.00 0.00 C ATOM 294 NE1 TRP A 16 9.317 -5.004 7.931 1.00 0.00 N ATOM 295 CE2 TRP A 16 9.557 -4.260 6.805 1.00 0.00 C ATOM 296 CE3 TRP A 16 8.323 -2.824 5.306 1.00 0.00 C ATOM 297 CZ2 TRP A 16 10.734 -4.079 6.082 1.00 0.00 C ATOM 298 CZ3 TRP A 16 9.491 -2.644 4.590 1.00 0.00 C ATOM 299 CH2 TRP A 16 10.682 -3.270 4.980 1.00 0.00 C ATOM 0 H TRP A 16 3.661 -4.112 6.467 1.00 0.00 H new ATOM 0 HA TRP A 16 5.531 -5.688 7.957 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.600 -3.392 6.403 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.803 -2.752 8.021 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.526 -5.348 9.126 1.00 0.00 H new ATOM 0 HE1 TRP A 16 10.008 -5.564 8.430 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.409 -2.338 4.997 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 11.654 -4.560 6.381 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 9.486 -2.010 3.715 1.00 0.00 H new ATOM 0 HH2 TRP A 16 11.578 -3.111 4.398 1.00 0.00 H new ATOM 310 N ASN A 17 3.335 -4.020 9.571 1.00 0.00 N ATOM 311 CA ASN A 17 2.813 -3.694 10.890 1.00 0.00 C ATOM 312 C ASN A 17 2.328 -4.956 11.594 1.00 0.00 C ATOM 313 O ASN A 17 2.367 -5.050 12.821 1.00 0.00 O ATOM 314 CB ASN A 17 1.668 -2.685 10.776 1.00 0.00 C ATOM 315 CG ASN A 17 2.157 -1.250 10.797 1.00 0.00 C ATOM 316 OD1 ASN A 17 2.667 -0.771 11.810 1.00 0.00 O ATOM 317 ND2 ASN A 17 2.004 -0.556 9.676 1.00 0.00 N ATOM 0 H ASN A 17 2.661 -3.912 8.813 1.00 0.00 H new ATOM 0 HA ASN A 17 3.615 -3.249 11.478 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.119 -2.865 9.852 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.968 -2.839 11.597 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.315 0.415 9.631 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.576 -0.993 8.860 1.00 0.00 H new ATOM 324 N ASP A 18 1.876 -5.928 10.805 1.00 0.00 N ATOM 325 CA ASP A 18 1.388 -7.189 11.349 1.00 0.00 C ATOM 326 C ASP A 18 2.544 -8.149 11.611 1.00 0.00 C ATOM 327 O ASP A 18 2.461 -9.010 12.487 1.00 0.00 O ATOM 328 CB ASP A 18 0.385 -7.829 10.387 1.00 0.00 C ATOM 329 CG ASP A 18 -1.032 -7.344 10.624 1.00 0.00 C ATOM 330 OD1 ASP A 18 -1.344 -6.203 10.224 1.00 0.00 O ATOM 331 OD2 ASP A 18 -1.831 -8.107 11.208 1.00 0.00 O ATOM 0 H ASP A 18 1.838 -5.865 9.788 1.00 0.00 H new ATOM 0 HA ASP A 18 0.889 -6.981 12.296 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.676 -7.605 9.361 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.419 -8.913 10.499 1.00 0.00 H new ATOM 336 N LYS A 19 3.622 -7.997 10.846 1.00 0.00 N ATOM 337 CA LYS A 19 4.794 -8.852 11.000 1.00 0.00 C ATOM 338 C LYS A 19 5.421 -8.672 12.378 1.00 0.00 C ATOM 339 O LYS A 19 5.235 -7.644 13.028 1.00 0.00 O ATOM 340 CB LYS A 19 5.824 -8.541 9.912 1.00 0.00 C ATOM 341 CG LYS A 19 5.659 -9.385 8.659 1.00 0.00 C ATOM 342 CD LYS A 19 6.442 -10.684 8.756 1.00 0.00 C ATOM 343 CE LYS A 19 7.939 -10.442 8.653 1.00 0.00 C ATOM 344 NZ LYS A 19 8.303 -9.745 7.389 1.00 0.00 N ATOM 0 H LYS A 19 3.708 -7.291 10.115 1.00 0.00 H new ATOM 0 HA LYS A 19 4.473 -9.889 10.900 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.749 -7.487 9.643 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.825 -8.696 10.316 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.603 -9.606 8.504 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.997 -8.819 7.791 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.216 -11.176 9.702 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.126 -11.360 7.962 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.270 -9.847 9.504 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.465 -11.395 8.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.309 -9.908 7.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.723 -10.115 6.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.132 -8.724 7.494 1.00 0.00 H new