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 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 0.083 10.644 2.981 1.00 0.00 N ATOM 58 CA VAL A 4 -0.119 9.769 1.836 1.00 0.00 C ATOM 59 C VAL A 4 0.360 8.377 2.224 1.00 0.00 C ATOM 60 O VAL A 4 0.040 7.377 1.581 1.00 0.00 O ATOM 61 CB VAL A 4 0.653 10.255 0.594 1.00 0.00 C ATOM 62 CG1 VAL A 4 0.336 9.380 -0.608 1.00 0.00 C ATOM 63 CG2 VAL A 4 0.331 11.713 0.302 1.00 0.00 C ATOM 0 HA VAL A 4 -1.177 9.766 1.575 1.00 0.00 H new ATOM 0 HB VAL A 4 1.721 10.177 0.799 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.890 9.739 -1.475 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.623 8.350 -0.394 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.733 9.423 -0.817 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.885 12.039 -0.578 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.738 11.820 0.118 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.615 12.327 1.157 1.00 0.00 H new ATOM 73 N PHE A 5 1.123 8.348 3.319 1.00 0.00 N ATOM 74 CA PHE A 5 1.670 7.134 3.890 1.00 0.00 C ATOM 75 C PHE A 5 0.631 6.027 3.951 1.00 0.00 C ATOM 76 O PHE A 5 0.955 4.841 3.889 1.00 0.00 O ATOM 77 CB PHE A 5 2.190 7.459 5.293 1.00 0.00 C ATOM 78 CG PHE A 5 3.003 6.358 5.911 1.00 0.00 C ATOM 79 CD1 PHE A 5 4.312 6.137 5.513 1.00 0.00 C ATOM 80 CD2 PHE A 5 2.459 5.543 6.891 1.00 0.00 C ATOM 81 CE1 PHE A 5 5.062 5.125 6.080 1.00 0.00 C ATOM 82 CE2 PHE A 5 3.204 4.529 7.462 1.00 0.00 C ATOM 83 CZ PHE A 5 4.508 4.320 7.056 1.00 0.00 C ATOM 0 H PHE A 5 1.378 9.189 3.837 1.00 0.00 H new ATOM 0 HA PHE A 5 2.481 6.773 3.258 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.798 8.363 5.244 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.342 7.680 5.942 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.751 6.763 4.751 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.440 5.702 7.212 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.081 4.963 5.760 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.768 3.901 8.224 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.093 3.529 7.501 1.00 0.00 H new ATOM 93 N LYS A 6 -0.615 6.433 4.063 1.00 0.00 N ATOM 94 CA LYS A 6 -1.727 5.495 4.123 1.00 0.00 C ATOM 95 C LYS A 6 -1.859 4.752 2.802 1.00 0.00 C ATOM 96 O LYS A 6 -2.105 3.546 2.777 1.00 0.00 O ATOM 97 CB LYS A 6 -3.030 6.228 4.452 1.00 0.00 C ATOM 98 CG LYS A 6 -3.868 5.533 5.513 1.00 0.00 C ATOM 99 CD LYS A 6 -3.679 6.171 6.880 1.00 0.00 C ATOM 100 CE LYS A 6 -2.264 5.970 7.398 1.00 0.00 C ATOM 101 NZ LYS A 6 -1.879 7.018 8.383 1.00 0.00 N ATOM 0 H LYS A 6 -0.890 7.414 4.115 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.529 4.772 4.914 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.794 7.237 4.791 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.621 6.327 3.542 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.920 5.576 5.233 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.594 4.479 5.561 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.897 7.237 6.818 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.390 5.741 7.585 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.184 4.988 7.863 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.566 5.984 6.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.908 6.845 8.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.931 7.954 7.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.530 6.988 9.194 1.00 0.00 H new ATOM 115 N ARG A 7 -1.678 5.478 1.703 1.00 0.00 N ATOM 116 CA ARG A 7 -1.761 4.879 0.379 1.00 0.00 C ATOM 117 C ARG A 7 -0.690 3.809 0.221 1.00 0.00 C ATOM 118 O ARG A 7 -0.905 2.791 -0.437 1.00 0.00 O ATOM 119 CB ARG A 7 -1.595 5.945 -0.704 1.00 0.00 C ATOM 120 CG ARG A 7 -2.811 6.845 -0.865 1.00 0.00 C ATOM 121 CD ARG A 7 -3.517 6.602 -2.189 1.00 0.00 C ATOM 122 NE ARG A 7 -2.894 7.340 -3.285 1.00 0.00 N ATOM 123 CZ ARG A 7 -3.498 7.600 -4.442 1.00 0.00 C ATOM 124 NH1 ARG A 7 -4.740 7.185 -4.659 1.00 0.00 N ATOM 125 NH2 ARG A 7 -2.860 8.279 -5.385 1.00 0.00 N ATOM 0 H ARG A 7 -1.474 6.477 1.704 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.744 4.420 0.269 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.727 6.560 -0.466 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.388 5.455 -1.655 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.506 6.669 -0.044 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.503 7.889 -0.803 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.504 5.536 -2.416 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.563 6.897 -2.102 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.940 7.676 -3.156 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.237 6.664 -3.937 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.197 7.388 -5.548 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.906 8.602 -5.224 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.323 8.478 -6.272 1.00 0.00 H new ATOM 139 N LEU A 8 0.465 4.044 0.839 1.00 0.00 N ATOM 140 CA LEU A 8 1.567 3.094 0.775 1.00 0.00 C ATOM 141 C LEU A 8 1.170 1.780 1.433 1.00 0.00 C ATOM 142 O LEU A 8 1.558 0.704 0.977 1.00 0.00 O ATOM 143 CB LEU A 8 2.810 3.670 1.457 1.00 0.00 C ATOM 144 CG LEU A 8 3.692 4.547 0.562 1.00 0.00 C ATOM 145 CD1 LEU A 8 3.549 6.013 0.940 1.00 0.00 C ATOM 146 CD2 LEU A 8 5.147 4.110 0.653 1.00 0.00 C ATOM 0 H LEU A 8 0.660 4.882 1.387 1.00 0.00 H new ATOM 0 HA LEU A 8 1.800 2.906 -0.273 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.494 4.258 2.318 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.412 2.845 1.838 1.00 0.00 H new ATOM 0 HG LEU A 8 3.361 4.426 -0.469 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.183 6.619 0.293 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.510 6.320 0.820 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.851 6.152 1.978 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.758 4.744 0.011 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.490 4.200 1.684 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.236 3.073 0.330 1.00 0.00 H new ATOM 158 N GLU A 9 0.385 1.873 2.502 1.00 0.00 N ATOM 159 CA GLU A 9 -0.073 0.686 3.210 1.00 0.00 C ATOM 160 C GLU A 9 -1.021 -0.117 2.330 1.00 0.00 C ATOM 161 O GLU A 9 -1.048 -1.346 2.388 1.00 0.00 O ATOM 162 CB GLU A 9 -0.767 1.074 4.517 1.00 0.00 C ATOM 163 CG GLU A 9 0.186 1.601 5.578 1.00 0.00 C ATOM 164 CD GLU A 9 -0.376 1.475 6.980 1.00 0.00 C ATOM 165 OE1 GLU A 9 -1.218 0.580 7.205 1.00 0.00 O ATOM 166 OE2 GLU A 9 0.025 2.272 7.854 1.00 0.00 O ATOM 0 H GLU A 9 0.055 2.755 2.894 1.00 0.00 H new ATOM 0 HA GLU A 9 0.794 0.070 3.449 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.520 1.834 4.307 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.292 0.204 4.912 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.128 1.056 5.518 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.409 2.648 5.373 1.00 0.00 H new ATOM 173 N LYS A 10 -1.786 0.587 1.502 1.00 0.00 N ATOM 174 CA LYS A 10 -2.720 -0.065 0.596 1.00 0.00 C ATOM 175 C LYS A 10 -1.954 -0.843 -0.463 1.00 0.00 C ATOM 176 O LYS A 10 -2.338 -1.953 -0.833 1.00 0.00 O ATOM 177 CB LYS A 10 -3.638 0.967 -0.063 1.00 0.00 C ATOM 178 CG LYS A 10 -5.085 0.511 -0.174 1.00 0.00 C ATOM 179 CD LYS A 10 -5.961 1.167 0.882 1.00 0.00 C ATOM 180 CE LYS A 10 -6.252 0.218 2.034 1.00 0.00 C ATOM 181 NZ LYS A 10 -5.391 0.499 3.216 1.00 0.00 N ATOM 0 H LYS A 10 -1.777 1.605 1.441 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.338 -0.757 1.168 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.601 1.893 0.510 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.260 1.194 -1.060 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.468 0.751 -1.166 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.135 -0.573 -0.067 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.467 2.061 1.262 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.899 1.489 0.429 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.300 0.305 2.320 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.095 -0.810 1.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.620 -0.169 3.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.391 0.392 2.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.559 1.471 3.545 1.00 0.00 H new ATOM 195 N LEU A 11 -0.856 -0.260 -0.935 1.00 0.00 N ATOM 196 CA LEU A 11 -0.025 -0.911 -1.936 1.00 0.00 C ATOM 197 C LEU A 11 0.541 -2.209 -1.376 1.00 0.00 C ATOM 198 O LEU A 11 0.759 -3.172 -2.111 1.00 0.00 O ATOM 199 CB LEU A 11 1.111 0.014 -2.376 1.00 0.00 C ATOM 200 CG LEU A 11 1.503 -0.097 -3.851 1.00 0.00 C ATOM 201 CD1 LEU A 11 0.711 0.894 -4.690 1.00 0.00 C ATOM 202 CD2 LEU A 11 2.997 0.130 -4.024 1.00 0.00 C ATOM 0 H LEU A 11 -0.524 0.658 -0.640 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.641 -1.137 -2.807 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.821 1.044 -2.170 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.989 -0.198 -1.766 1.00 0.00 H new ATOM 0 HG LEU A 11 1.266 -1.104 -4.195 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.003 0.800 -5.736 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.354 0.685 -4.591 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.916 1.908 -4.345 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.258 0.047 -5.079 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.258 1.125 -3.662 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.547 -0.619 -3.455 1.00 0.00 H new ATOM 214 N PHE A 12 0.763 -2.232 -0.064 1.00 0.00 N ATOM 215 CA PHE A 12 1.287 -3.419 0.595 1.00 0.00 C ATOM 216 C PHE A 12 0.294 -4.568 0.469 1.00 0.00 C ATOM 217 O PHE A 12 0.684 -5.731 0.366 1.00 0.00 O ATOM 218 CB PHE A 12 1.576 -3.128 2.070 1.00 0.00 C ATOM 219 CG PHE A 12 2.980 -3.465 2.483 1.00 0.00 C ATOM 220 CD1 PHE A 12 4.044 -2.677 2.074 1.00 0.00 C ATOM 221 CD2 PHE A 12 3.236 -4.569 3.280 1.00 0.00 C ATOM 222 CE1 PHE A 12 5.337 -2.984 2.452 1.00 0.00 C ATOM 223 CE2 PHE A 12 4.527 -4.882 3.661 1.00 0.00 C ATOM 224 CZ PHE A 12 5.579 -4.088 3.247 1.00 0.00 C ATOM 0 H PHE A 12 0.588 -1.444 0.559 1.00 0.00 H new ATOM 0 HA PHE A 12 2.220 -3.704 0.110 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.391 -2.072 2.267 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.878 -3.694 2.687 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.860 -1.813 1.453 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.417 -5.192 3.607 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.158 -2.362 2.126 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.713 -5.746 4.282 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.589 -4.330 3.544 1.00 0.00 H new ATOM 234 N SER A 13 -0.993 -4.231 0.467 1.00 0.00 N ATOM 235 CA SER A 13 -2.040 -5.234 0.340 1.00 0.00 C ATOM 236 C SER A 13 -1.917 -5.960 -0.993 1.00 0.00 C ATOM 237 O SER A 13 -2.146 -7.167 -1.078 1.00 0.00 O ATOM 238 CB SER A 13 -3.421 -4.586 0.463 1.00 0.00 C ATOM 239 OG SER A 13 -4.239 -5.296 1.377 1.00 0.00 O ATOM 0 H SER A 13 -1.333 -3.273 0.552 1.00 0.00 H new ATOM 0 HA SER A 13 -1.924 -5.958 1.146 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.313 -3.553 0.794 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.902 -4.559 -0.515 1.00 0.00 H new ATOM 0 HG SER A 13 -5.115 -4.861 1.439 1.00 0.00 H new ATOM 245 N LYS A 14 -1.540 -5.220 -2.032 1.00 0.00 N ATOM 246 CA LYS A 14 -1.372 -5.802 -3.356 1.00 0.00 C ATOM 247 C LYS A 14 -0.284 -6.867 -3.327 1.00 0.00 C ATOM 248 O LYS A 14 -0.348 -7.856 -4.057 1.00 0.00 O ATOM 249 CB LYS A 14 -1.022 -4.719 -4.378 1.00 0.00 C ATOM 250 CG LYS A 14 -0.886 -5.244 -5.798 1.00 0.00 C ATOM 251 CD LYS A 14 -0.410 -4.159 -6.750 1.00 0.00 C ATOM 252 CE LYS A 14 -1.021 -4.322 -8.132 1.00 0.00 C ATOM 253 NZ LYS A 14 -1.440 -3.016 -8.712 1.00 0.00 N ATOM 0 H LYS A 14 -1.346 -4.220 -1.981 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.313 -6.266 -3.652 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.793 -3.948 -4.357 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.087 -4.243 -4.084 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.183 -6.077 -5.813 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.847 -5.631 -6.137 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.673 -3.180 -6.348 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.677 -4.191 -6.826 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.298 -4.798 -8.795 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.884 -4.986 -8.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.852 -3.171 -9.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.149 -2.573 -8.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.613 -2.391 -8.794 1.00 0.00 H new ATOM 267 N ILE A 15 0.708 -6.664 -2.466 1.00 0.00 N ATOM 268 CA ILE A 15 1.801 -7.615 -2.329 1.00 0.00 C ATOM 269 C ILE A 15 1.275 -8.951 -1.822 1.00 0.00 C ATOM 270 O ILE A 15 1.807 -10.009 -2.159 1.00 0.00 O ATOM 271 CB ILE A 15 2.888 -7.098 -1.367 1.00 0.00 C ATOM 272 CG1 ILE A 15 3.323 -5.686 -1.763 1.00 0.00 C ATOM 273 CG2 ILE A 15 4.081 -8.043 -1.357 1.00 0.00 C ATOM 274 CD1 ILE A 15 4.394 -5.108 -0.864 1.00 0.00 C ATOM 0 H ILE A 15 0.776 -5.850 -1.854 1.00 0.00 H new ATOM 0 HA ILE A 15 2.248 -7.743 -3.315 1.00 0.00 H new ATOM 0 HB ILE A 15 2.471 -7.060 -0.360 1.00 0.00 H new ATOM 0 HG12 ILE A 15 3.691 -5.703 -2.789 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.453 -5.029 -1.747 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.840 -7.664 -0.673 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.759 -9.032 -1.030 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.499 -8.111 -2.361 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.653 -4.105 -1.205 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.022 -5.059 0.160 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.279 -5.743 -0.898 1.00 0.00 H new ATOM 286 N TRP A 16 0.218 -8.894 -1.016 1.00 0.00 N ATOM 287 CA TRP A 16 -0.390 -10.100 -0.471 1.00 0.00 C ATOM 288 C TRP A 16 -0.965 -10.958 -1.592 1.00 0.00 C ATOM 289 O TRP A 16 -0.965 -12.187 -1.511 1.00 0.00 O ATOM 290 CB TRP A 16 -1.488 -9.736 0.531 1.00 0.00 C ATOM 291 CG TRP A 16 -1.178 -10.162 1.934 1.00 0.00 C ATOM 292 CD1 TRP A 16 -1.509 -11.348 2.522 1.00 0.00 C ATOM 293 CD2 TRP A 16 -0.476 -9.403 2.925 1.00 0.00 C ATOM 294 NE1 TRP A 16 -1.055 -11.374 3.819 1.00 0.00 N ATOM 295 CE2 TRP A 16 -0.418 -10.192 4.090 1.00 0.00 C ATOM 296 CE3 TRP A 16 0.110 -8.134 2.941 1.00 0.00 C ATOM 297 CZ2 TRP A 16 0.202 -9.752 5.257 1.00 0.00 C ATOM 298 CZ3 TRP A 16 0.725 -7.699 4.100 1.00 0.00 C ATOM 299 CH2 TRP A 16 0.768 -8.506 5.243 1.00 0.00 C ATOM 0 H TRP A 16 -0.233 -8.026 -0.727 1.00 0.00 H new ATOM 0 HA TRP A 16 0.380 -10.672 0.046 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -1.643 -8.657 0.513 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -2.424 -10.198 0.217 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.049 -12.149 2.039 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -1.173 -12.148 4.473 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.083 -7.505 2.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 0.235 -10.372 6.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.180 -6.720 4.124 1.00 0.00 H new ATOM 0 HH2 TRP A 16 1.258 -8.138 6.132 1.00 0.00 H new ATOM 310 N ASN A 17 -1.452 -10.301 -2.642 1.00 0.00 N ATOM 311 CA ASN A 17 -2.026 -11.003 -3.783 1.00 0.00 C ATOM 312 C ASN A 17 -0.953 -11.793 -4.525 1.00 0.00 C ATOM 313 O ASN A 17 -1.212 -12.883 -5.037 1.00 0.00 O ATOM 314 CB ASN A 17 -2.697 -10.011 -4.735 1.00 0.00 C ATOM 315 CG ASN A 17 -4.183 -9.868 -4.467 1.00 0.00 C ATOM 316 OD1 ASN A 17 -4.594 -9.504 -3.365 1.00 0.00 O ATOM 317 ND2 ASN A 17 -4.996 -10.156 -5.476 1.00 0.00 N ATOM 0 H ASN A 17 -1.460 -9.284 -2.725 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.777 -11.701 -3.412 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.218 -9.037 -4.638 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.546 -10.339 -5.763 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.006 -10.079 -5.355 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.611 -10.454 -6.372 1.00 0.00 H new ATOM 324 N TRP A 18 0.253 -11.237 -4.577 1.00 0.00 N ATOM 325 CA TRP A 18 1.368 -11.889 -5.255 1.00 0.00 C ATOM 326 C TRP A 18 2.063 -12.880 -4.326 1.00 0.00 C ATOM 327 O TRP A 18 2.514 -13.940 -4.759 1.00 0.00 O ATOM 328 CB TRP A 18 2.372 -10.845 -5.749 1.00 0.00 C ATOM 329 CG TRP A 18 3.068 -11.242 -7.015 1.00 0.00 C ATOM 330 CD1 TRP A 18 2.482 -11.640 -8.182 1.00 0.00 C ATOM 331 CD2 TRP A 18 4.482 -11.281 -7.240 1.00 0.00 C ATOM 332 NE1 TRP A 18 3.446 -11.923 -9.120 1.00 0.00 N ATOM 333 CE2 TRP A 18 4.681 -11.710 -8.566 1.00 0.00 C ATOM 334 CE3 TRP A 18 5.598 -10.993 -6.451 1.00 0.00 C ATOM 335 CZ2 TRP A 18 5.951 -11.858 -9.118 1.00 0.00 C ATOM 336 CZ3 TRP A 18 6.858 -11.140 -7.000 1.00 0.00 C ATOM 337 CH2 TRP A 18 7.026 -11.569 -8.322 1.00 0.00 C ATOM 0 H TRP A 18 0.483 -10.336 -4.158 1.00 0.00 H new ATOM 0 HA TRP A 18 0.972 -12.436 -6.111 1.00 0.00 H new ATOM 0 HB2 TRP A 18 1.853 -9.900 -5.909 1.00 0.00 H new ATOM 0 HB3 TRP A 18 3.117 -10.672 -4.972 1.00 0.00 H new ATOM 0 HD1 TRP A 18 1.417 -11.721 -8.344 1.00 0.00 H new ATOM 0 HE1 TRP A 18 3.271 -12.240 -10.073 1.00 0.00 H new ATOM 0 HE3 TRP A 18 5.479 -10.661 -5.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 6.083 -12.189 -10.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.728 -10.920 -6.399 1.00 0.00 H new ATOM 0 HH2 TRP A 18 8.024 -11.674 -8.722 1.00 0.00 H new ATOM 348 N LYS A 19 2.144 -12.527 -3.048 1.00 0.00 N ATOM 349 CA LYS A 19 2.784 -13.385 -2.056 1.00 0.00 C ATOM 350 C LYS A 19 1.871 -14.545 -1.672 1.00 0.00 C ATOM 351 O LYS A 19 0.820 -14.348 -1.063 1.00 0.00 O ATOM 352 CB LYS A 19 3.151 -12.575 -0.811 1.00 0.00 C ATOM 353 CG LYS A 19 3.853 -13.391 0.261 1.00 0.00 C ATOM 354 CD LYS A 19 3.612 -12.815 1.647 1.00 0.00 C ATOM 355 CE LYS A 19 3.774 -13.871 2.728 1.00 0.00 C ATOM 356 NZ LYS A 19 2.463 -14.288 3.299 1.00 0.00 N ATOM 0 H LYS A 19 1.775 -11.653 -2.674 1.00 0.00 H new ATOM 0 HA LYS A 19 3.694 -13.792 -2.496 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.795 -11.746 -1.104 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.244 -12.141 -0.390 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.497 -14.421 0.227 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.924 -13.417 0.058 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.310 -11.998 1.828 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.608 -12.394 1.697 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.282 -14.741 2.312 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.409 -13.481 3.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.617 -15.009 4.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.989 -13.463 3.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.866 -14.684 2.545 1.00 0.00 H new