USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 160 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 65 GLN :FLIP amide:sc= -4.36! C(o=-6.7!,f=-4.4!) USER MOD Single : A 66 GLN :FLIP amide:sc= -0.582 F(o=-1.1!,f=-0.58) USER MOD Single : A 71 HIS :FLIP no HD1:sc= -1.32 F(o=-3.9!,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 133 N ALA A 59 5.312 5.709 -5.919 1.00 1.00 N ATOM 134 CA ALA A 59 5.726 5.210 -7.264 1.00 1.00 C ATOM 135 C ALA A 59 6.073 6.382 -8.180 1.00 1.00 C ATOM 136 O ALA A 59 7.006 6.311 -8.959 1.00 1.00 O ATOM 137 CB ALA A 59 4.584 4.410 -7.882 1.00 1.00 C ATOM 0 HA ALA A 59 6.605 4.575 -7.149 1.00 1.00 H new ATOM 0 HB1 ALA A 59 4.885 4.045 -8.864 1.00 1.00 H new ATOM 0 HB2 ALA A 59 4.343 3.564 -7.239 1.00 1.00 H new ATOM 0 HB3 ALA A 59 3.707 5.049 -7.986 1.00 1.00 H new ATOM 143 N ILE A 60 5.325 7.450 -8.063 1.00 1.00 N ATOM 144 CA ILE A 60 5.633 8.610 -8.954 1.00 1.00 C ATOM 145 C ILE A 60 6.823 9.298 -8.329 1.00 1.00 C ATOM 146 O ILE A 60 7.673 9.847 -9.004 1.00 1.00 O ATOM 147 CB ILE A 60 4.427 9.606 -9.052 1.00 1.00 C ATOM 148 CG1 ILE A 60 3.860 10.008 -7.703 1.00 1.00 C ATOM 149 CG2 ILE A 60 3.313 8.968 -9.926 1.00 1.00 C ATOM 150 CD1 ILE A 60 3.324 11.449 -7.747 1.00 1.00 C ATOM 0 H ILE A 60 4.545 7.569 -7.417 1.00 1.00 H new ATOM 0 HA ILE A 60 5.834 8.272 -9.971 1.00 1.00 H new ATOM 0 HB ILE A 60 4.804 10.522 -9.508 1.00 1.00 H new ATOM 0 HG12 ILE A 60 3.059 9.325 -7.421 1.00 1.00 H new ATOM 0 HG13 ILE A 60 4.633 9.925 -6.939 1.00 1.00 H new ATOM 0 HG21 ILE A 60 2.470 9.655 -9.999 1.00 1.00 H new ATOM 0 HG22 ILE A 60 3.704 8.766 -10.923 1.00 1.00 H new ATOM 0 HG23 ILE A 60 2.982 8.035 -9.470 1.00 1.00 H new ATOM 0 HD11 ILE A 60 2.922 11.718 -6.770 1.00 1.00 H new ATOM 0 HD12 ILE A 60 4.134 12.131 -8.006 1.00 1.00 H new ATOM 0 HD13 ILE A 60 2.536 11.521 -8.496 1.00 1.00 H new ATOM 162 N ILE A 61 6.861 9.241 -7.026 1.00 1.00 N ATOM 163 CA ILE A 61 7.990 9.876 -6.314 1.00 1.00 C ATOM 164 C ILE A 61 9.319 9.288 -6.820 1.00 1.00 C ATOM 165 O ILE A 61 10.352 9.923 -6.767 1.00 1.00 O ATOM 166 CB ILE A 61 7.776 9.624 -4.779 1.00 1.00 C ATOM 167 CG1 ILE A 61 7.062 10.860 -4.162 1.00 1.00 C ATOM 168 CG2 ILE A 61 9.050 9.201 -4.008 1.00 1.00 C ATOM 169 CD1 ILE A 61 6.708 10.625 -2.683 1.00 1.00 C ATOM 0 H ILE A 61 6.165 8.786 -6.435 1.00 1.00 H new ATOM 0 HA ILE A 61 8.030 10.950 -6.498 1.00 1.00 H new ATOM 0 HB ILE A 61 7.135 8.749 -4.673 1.00 1.00 H new ATOM 0 HG12 ILE A 61 7.706 11.735 -4.249 1.00 1.00 H new ATOM 0 HG13 ILE A 61 6.154 11.076 -4.725 1.00 1.00 H new ATOM 0 HG21 ILE A 61 8.806 9.049 -2.957 1.00 1.00 H new ATOM 0 HG22 ILE A 61 9.438 8.273 -4.428 1.00 1.00 H new ATOM 0 HG23 ILE A 61 9.805 9.982 -4.096 1.00 1.00 H new ATOM 0 HD11 ILE A 61 6.210 11.508 -2.283 1.00 1.00 H new ATOM 0 HD12 ILE A 61 6.043 9.765 -2.600 1.00 1.00 H new ATOM 0 HD13 ILE A 61 7.620 10.435 -2.117 1.00 1.00 H new ATOM 181 N ARG A 62 9.257 8.087 -7.328 1.00 1.00 N ATOM 182 CA ARG A 62 10.514 7.435 -7.820 1.00 1.00 C ATOM 183 C ARG A 62 11.129 8.107 -9.032 1.00 1.00 C ATOM 184 O ARG A 62 12.298 8.452 -9.049 1.00 1.00 O ATOM 185 CB ARG A 62 10.177 5.947 -8.114 1.00 1.00 C ATOM 186 CG ARG A 62 11.465 5.162 -8.449 1.00 1.00 C ATOM 187 CD ARG A 62 11.165 3.661 -8.625 1.00 1.00 C ATOM 188 NE ARG A 62 10.603 3.116 -7.347 1.00 1.00 N ATOM 189 CZ ARG A 62 11.338 2.415 -6.522 1.00 1.00 C ATOM 190 NH1 ARG A 62 12.184 1.539 -6.987 1.00 1.00 N ATOM 191 NH2 ARG A 62 11.203 2.615 -5.243 1.00 1.00 N ATOM 0 H ARG A 62 8.406 7.533 -7.425 1.00 1.00 H new ATOM 0 HA ARG A 62 11.276 7.528 -7.046 1.00 1.00 H new ATOM 0 HB2 ARG A 62 9.685 5.501 -7.250 1.00 1.00 H new ATOM 0 HB3 ARG A 62 9.477 5.883 -8.947 1.00 1.00 H new ATOM 0 HG2 ARG A 62 11.909 5.558 -9.362 1.00 1.00 H new ATOM 0 HG3 ARG A 62 12.197 5.300 -7.653 1.00 1.00 H new ATOM 0 HD2 ARG A 62 10.456 3.513 -9.440 1.00 1.00 H new ATOM 0 HD3 ARG A 62 12.076 3.125 -8.893 1.00 1.00 H new ATOM 0 HE ARG A 62 9.626 3.295 -7.115 1.00 1.00 H new ATOM 0 HH11 ARG A 62 12.273 1.400 -7.994 1.00 1.00 H new ATOM 0 HH12 ARG A 62 12.757 0.992 -6.344 1.00 1.00 H new ATOM 0 HH21 ARG A 62 10.535 3.306 -4.903 1.00 1.00 H new ATOM 0 HH22 ARG A 62 11.765 2.080 -4.581 1.00 1.00 H new ATOM 205 N ILE A 63 10.317 8.282 -10.022 1.00 1.00 N ATOM 206 CA ILE A 63 10.827 8.929 -11.257 1.00 1.00 C ATOM 207 C ILE A 63 10.850 10.442 -11.100 1.00 1.00 C ATOM 208 O ILE A 63 11.652 11.123 -11.701 1.00 1.00 O ATOM 209 CB ILE A 63 9.930 8.449 -12.465 1.00 1.00 C ATOM 210 CG1 ILE A 63 8.393 8.324 -12.183 1.00 1.00 C ATOM 211 CG2 ILE A 63 10.439 7.051 -12.886 1.00 1.00 C ATOM 212 CD1 ILE A 63 7.707 9.675 -11.969 1.00 1.00 C ATOM 0 H ILE A 63 9.334 8.011 -10.036 1.00 1.00 H new ATOM 0 HA ILE A 63 11.858 8.636 -11.453 1.00 1.00 H new ATOM 0 HB ILE A 63 10.025 9.221 -13.229 1.00 1.00 H new ATOM 0 HG12 ILE A 63 7.917 7.811 -13.019 1.00 1.00 H new ATOM 0 HG13 ILE A 63 8.242 7.703 -11.300 1.00 1.00 H new ATOM 0 HG21 ILE A 63 9.843 6.683 -13.721 1.00 1.00 H new ATOM 0 HG22 ILE A 63 11.484 7.120 -13.189 1.00 1.00 H new ATOM 0 HG23 ILE A 63 10.350 6.363 -12.045 1.00 1.00 H new ATOM 0 HD11 ILE A 63 6.645 9.518 -11.779 1.00 1.00 H new ATOM 0 HD12 ILE A 63 8.158 10.181 -11.115 1.00 1.00 H new ATOM 0 HD13 ILE A 63 7.829 10.290 -12.861 1.00 1.00 H new ATOM 224 N LEU A 64 9.992 10.961 -10.276 1.00 1.00 N ATOM 225 CA LEU A 64 9.939 12.413 -10.069 1.00 1.00 C ATOM 226 C LEU A 64 11.161 12.831 -9.314 1.00 1.00 C ATOM 227 O LEU A 64 11.639 13.934 -9.477 1.00 1.00 O ATOM 228 CB LEU A 64 8.602 12.631 -9.346 1.00 1.00 C ATOM 229 CG LEU A 64 8.431 14.043 -8.864 1.00 1.00 C ATOM 230 CD1 LEU A 64 8.518 15.018 -10.047 1.00 1.00 C ATOM 231 CD2 LEU A 64 7.049 14.159 -8.184 1.00 1.00 C ATOM 0 H LEU A 64 9.317 10.424 -9.731 1.00 1.00 H new ATOM 0 HA LEU A 64 9.958 13.026 -10.970 1.00 1.00 H new ATOM 0 HB2 LEU A 64 7.783 12.379 -10.020 1.00 1.00 H new ATOM 0 HB3 LEU A 64 8.537 11.951 -8.497 1.00 1.00 H new ATOM 0 HG LEU A 64 9.220 14.294 -8.155 1.00 1.00 H new ATOM 0 HD11 LEU A 64 8.393 16.039 -9.687 1.00 1.00 H new ATOM 0 HD12 LEU A 64 9.491 14.920 -10.529 1.00 1.00 H new ATOM 0 HD13 LEU A 64 7.732 14.788 -10.767 1.00 1.00 H new ATOM 0 HD21 LEU A 64 6.904 15.178 -7.826 1.00 1.00 H new ATOM 0 HD22 LEU A 64 6.268 13.912 -8.903 1.00 1.00 H new ATOM 0 HD23 LEU A 64 6.998 13.468 -7.342 1.00 1.00 H new ATOM 243 N GLN A 65 11.651 11.939 -8.503 1.00 1.00 N ATOM 244 CA GLN A 65 12.857 12.323 -7.746 1.00 1.00 C ATOM 245 C GLN A 65 14.033 12.056 -8.655 1.00 1.00 C ATOM 246 O GLN A 65 14.842 12.925 -8.896 1.00 1.00 O ATOM 247 CB GLN A 65 12.947 11.486 -6.464 1.00 1.00 C ATOM 248 CG GLN A 65 12.340 12.271 -5.271 1.00 1.00 C ATOM 249 CD GLN A 65 10.819 12.450 -5.283 1.00 1.00 C ATOM 250 OE1 GLN A 65 10.175 12.799 -6.350 1.00 1.00 O flip ATOM 251 NE2 GLN A 65 10.174 12.276 -4.275 1.00 1.00 N flip ATOM 0 H GLN A 65 11.284 11.001 -8.339 1.00 1.00 H new ATOM 0 HA GLN A 65 12.836 13.371 -7.448 1.00 1.00 H new ATOM 0 HB2 GLN A 65 12.415 10.544 -6.598 1.00 1.00 H new ATOM 0 HB3 GLN A 65 13.988 11.238 -6.255 1.00 1.00 H new ATOM 0 HG2 GLN A 65 12.618 11.761 -4.349 1.00 1.00 H new ATOM 0 HG3 GLN A 65 12.801 13.258 -5.241 1.00 1.00 H new ATOM 0 HE21 GLN A 65 10.642 12.000 -3.412 1.00 1.00 H new ATOM 0 HE22 GLN A 65 9.162 12.405 -4.288 1.00 1.00 H new ATOM 260 N GLN A 66 14.089 10.865 -9.181 1.00 1.00 N ATOM 261 CA GLN A 66 15.235 10.546 -10.069 1.00 1.00 C ATOM 262 C GLN A 66 15.403 11.532 -11.218 1.00 1.00 C ATOM 263 O GLN A 66 16.485 11.997 -11.509 1.00 1.00 O ATOM 264 CB GLN A 66 14.991 9.125 -10.535 1.00 1.00 C ATOM 265 CG GLN A 66 15.389 8.203 -9.355 1.00 1.00 C ATOM 266 CD GLN A 66 15.245 6.758 -9.780 1.00 1.00 C ATOM 267 OE1 GLN A 66 14.051 6.265 -9.881 1.00 1.00 O flip ATOM 268 NE2 GLN A 66 16.209 6.064 -10.024 1.00 1.00 N flip ATOM 0 H GLN A 66 13.410 10.118 -9.039 1.00 1.00 H new ATOM 0 HA GLN A 66 16.182 10.633 -9.536 1.00 1.00 H new ATOM 0 HB2 GLN A 66 13.945 8.979 -10.806 1.00 1.00 H new ATOM 0 HB3 GLN A 66 15.584 8.900 -11.421 1.00 1.00 H new ATOM 0 HG2 GLN A 66 16.416 8.404 -9.051 1.00 1.00 H new ATOM 0 HG3 GLN A 66 14.756 8.405 -8.491 1.00 1.00 H new ATOM 0 HE21 GLN A 66 17.149 6.451 -9.945 1.00 1.00 H new ATOM 0 HE22 GLN A 66 16.080 5.093 -10.308 1.00 1.00 H new ATOM 277 N LEU A 67 14.320 11.854 -11.847 1.00 1.00 N ATOM 278 CA LEU A 67 14.385 12.813 -12.989 1.00 1.00 C ATOM 279 C LEU A 67 14.704 14.194 -12.444 1.00 1.00 C ATOM 280 O LEU A 67 15.369 14.986 -13.093 1.00 1.00 O ATOM 281 CB LEU A 67 13.039 12.757 -13.714 1.00 1.00 C ATOM 282 CG LEU A 67 12.817 11.291 -14.211 1.00 1.00 C ATOM 283 CD1 LEU A 67 11.386 11.178 -14.778 1.00 1.00 C ATOM 284 CD2 LEU A 67 13.817 10.938 -15.344 1.00 1.00 C ATOM 0 H LEU A 67 13.389 11.500 -11.627 1.00 1.00 H new ATOM 0 HA LEU A 67 15.169 12.560 -13.703 1.00 1.00 H new ATOM 0 HB2 LEU A 67 12.233 13.058 -13.045 1.00 1.00 H new ATOM 0 HB3 LEU A 67 13.031 13.450 -14.555 1.00 1.00 H new ATOM 0 HG LEU A 67 12.968 10.608 -13.375 1.00 1.00 H new ATOM 0 HD11 LEU A 67 11.213 10.161 -15.130 1.00 1.00 H new ATOM 0 HD12 LEU A 67 10.665 11.419 -13.997 1.00 1.00 H new ATOM 0 HD13 LEU A 67 11.268 11.874 -15.608 1.00 1.00 H new ATOM 0 HD21 LEU A 67 13.645 9.914 -15.675 1.00 1.00 H new ATOM 0 HD22 LEU A 67 13.672 11.619 -16.182 1.00 1.00 H new ATOM 0 HD23 LEU A 67 14.837 11.033 -14.972 1.00 1.00 H new ATOM 296 N LEU A 68 14.223 14.455 -11.253 1.00 1.00 N ATOM 297 CA LEU A 68 14.511 15.774 -10.659 1.00 1.00 C ATOM 298 C LEU A 68 16.033 15.738 -10.416 1.00 1.00 C ATOM 299 O LEU A 68 16.650 16.761 -10.212 1.00 1.00 O ATOM 300 CB LEU A 68 13.693 15.902 -9.360 1.00 1.00 C ATOM 301 CG LEU A 68 14.215 17.056 -8.514 1.00 1.00 C ATOM 302 CD1 LEU A 68 14.110 18.414 -9.263 1.00 1.00 C ATOM 303 CD2 LEU A 68 13.445 17.133 -7.184 1.00 1.00 C ATOM 0 H LEU A 68 13.658 13.822 -10.687 1.00 1.00 H new ATOM 0 HA LEU A 68 14.243 16.633 -11.274 1.00 1.00 H new ATOM 0 HB2 LEU A 68 12.642 16.065 -9.599 1.00 1.00 H new ATOM 0 HB3 LEU A 68 13.751 14.973 -8.794 1.00 1.00 H new ATOM 0 HG LEU A 68 15.269 16.864 -8.314 1.00 1.00 H new ATOM 0 HD11 LEU A 68 14.492 19.211 -8.626 1.00 1.00 H new ATOM 0 HD12 LEU A 68 14.697 18.370 -10.181 1.00 1.00 H new ATOM 0 HD13 LEU A 68 13.067 18.614 -9.509 1.00 1.00 H new ATOM 0 HD21 LEU A 68 13.828 17.962 -6.589 1.00 1.00 H new ATOM 0 HD22 LEU A 68 12.385 17.290 -7.386 1.00 1.00 H new ATOM 0 HD23 LEU A 68 13.575 16.201 -6.634 1.00 1.00 H new ATOM 315 N PHE A 69 16.622 14.568 -10.430 1.00 1.00 N ATOM 316 CA PHE A 69 18.093 14.496 -10.214 1.00 1.00 C ATOM 317 C PHE A 69 18.713 14.644 -11.602 1.00 1.00 C ATOM 318 O PHE A 69 19.651 15.397 -11.794 1.00 1.00 O ATOM 319 CB PHE A 69 18.477 13.118 -9.602 1.00 1.00 C ATOM 320 CG PHE A 69 17.736 12.780 -8.290 1.00 1.00 C ATOM 321 CD1 PHE A 69 17.096 13.734 -7.518 1.00 1.00 C ATOM 322 CD2 PHE A 69 17.697 11.460 -7.875 1.00 1.00 C ATOM 323 CE1 PHE A 69 16.433 13.373 -6.363 1.00 1.00 C ATOM 324 CE2 PHE A 69 17.035 11.096 -6.722 1.00 1.00 C ATOM 325 CZ PHE A 69 16.400 12.055 -5.962 1.00 1.00 C ATOM 0 H PHE A 69 16.154 13.674 -10.579 1.00 1.00 H new ATOM 0 HA PHE A 69 18.442 15.267 -9.527 1.00 1.00 H new ATOM 0 HB2 PHE A 69 18.270 12.338 -10.334 1.00 1.00 H new ATOM 0 HB3 PHE A 69 19.551 13.103 -9.414 1.00 1.00 H new ATOM 0 HD1 PHE A 69 17.116 14.770 -7.822 1.00 1.00 H new ATOM 0 HD2 PHE A 69 18.193 10.703 -8.464 1.00 1.00 H new ATOM 0 HE1 PHE A 69 15.937 14.127 -5.770 1.00 1.00 H new ATOM 0 HE2 PHE A 69 17.014 10.061 -6.414 1.00 1.00 H new ATOM 0 HZ PHE A 69 15.880 11.775 -5.058 1.00 1.00 H new ATOM 335 N ILE A 70 18.161 13.940 -12.554 1.00 1.00 N ATOM 336 CA ILE A 70 18.722 14.022 -13.942 1.00 1.00 C ATOM 337 C ILE A 70 18.703 15.444 -14.507 1.00 1.00 C ATOM 338 O ILE A 70 19.628 15.825 -15.200 1.00 1.00 O ATOM 339 CB ILE A 70 17.916 13.050 -14.877 1.00 1.00 C ATOM 340 CG1 ILE A 70 17.779 11.618 -14.261 1.00 1.00 C ATOM 341 CG2 ILE A 70 18.665 12.896 -16.213 1.00 1.00 C ATOM 342 CD1 ILE A 70 19.062 11.161 -13.532 1.00 1.00 C ATOM 0 H ILE A 70 17.359 13.320 -12.439 1.00 1.00 H new ATOM 0 HA ILE A 70 19.770 13.724 -13.897 1.00 1.00 H new ATOM 0 HB ILE A 70 16.924 13.481 -15.008 1.00 1.00 H new ATOM 0 HG12 ILE A 70 16.944 11.606 -13.561 1.00 1.00 H new ATOM 0 HG13 ILE A 70 17.542 10.907 -15.052 1.00 1.00 H new ATOM 0 HG21 ILE A 70 18.110 12.222 -16.866 1.00 1.00 H new ATOM 0 HG22 ILE A 70 18.758 13.871 -16.692 1.00 1.00 H new ATOM 0 HG23 ILE A 70 19.658 12.486 -16.028 1.00 1.00 H new ATOM 0 HD11 ILE A 70 18.912 10.162 -13.124 1.00 1.00 H new ATOM 0 HD12 ILE A 70 19.894 11.144 -14.236 1.00 1.00 H new ATOM 0 HD13 ILE A 70 19.286 11.854 -12.721 1.00 1.00 H new ATOM 354 N HIS A 71 17.692 16.225 -14.222 1.00 1.00 N ATOM 355 CA HIS A 71 17.693 17.612 -14.777 1.00 1.00 C ATOM 356 C HIS A 71 18.977 18.326 -14.311 1.00 1.00 C ATOM 357 O HIS A 71 19.401 19.281 -14.929 1.00 1.00 O ATOM 358 CB HIS A 71 16.406 18.399 -14.300 1.00 1.00 C ATOM 359 CG HIS A 71 16.511 19.148 -12.956 1.00 1.00 C ATOM 360 ND1 HIS A 71 17.217 18.820 -11.830 1.00 1.00 N flip ATOM 361 CD2 HIS A 71 15.874 20.267 -12.758 1.00 1.00 C flip ATOM 362 CE1 HIS A 71 17.025 19.735 -10.919 1.00 1.00 C flip ATOM 363 NE2 HIS A 71 16.221 20.561 -11.534 1.00 1.00 N flip ATOM 0 H HIS A 71 16.888 15.973 -13.647 1.00 1.00 H new ATOM 0 HA HIS A 71 17.672 17.576 -15.866 1.00 1.00 H new ATOM 0 HB2 HIS A 71 16.143 19.122 -15.073 1.00 1.00 H new ATOM 0 HB3 HIS A 71 15.580 17.691 -14.231 1.00 1.00 H new ATOM 0 HD2 HIS A 71 15.227 20.810 -13.431 1.00 1.00 H new ATOM 0 HE1 HIS A 71 17.426 19.794 -9.918 1.00 1.00 H new ATOM 0 HE2 HIS A 71 15.877 21.404 -11.075 1.00 1.00 H new ATOM 371 N PHE A 72 19.577 17.846 -13.246 1.00 1.00 N ATOM 372 CA PHE A 72 20.824 18.497 -12.746 1.00 1.00 C ATOM 373 C PHE A 72 22.039 17.924 -13.463 1.00 1.00 C ATOM 374 O PHE A 72 23.109 18.494 -13.474 1.00 1.00 O ATOM 375 CB PHE A 72 20.890 18.259 -11.220 1.00 1.00 C ATOM 376 CG PHE A 72 21.763 19.336 -10.556 1.00 1.00 C ATOM 377 CD1 PHE A 72 23.141 19.304 -10.631 1.00 1.00 C ATOM 378 CD2 PHE A 72 21.154 20.365 -9.863 1.00 1.00 C ATOM 379 CE1 PHE A 72 23.897 20.286 -10.024 1.00 1.00 C ATOM 380 CE2 PHE A 72 21.906 21.347 -9.255 1.00 1.00 C ATOM 381 CZ PHE A 72 23.281 21.309 -9.335 1.00 1.00 C ATOM 0 H PHE A 72 19.259 17.040 -12.708 1.00 1.00 H new ATOM 0 HA PHE A 72 20.818 19.568 -12.947 1.00 1.00 H new ATOM 0 HB2 PHE A 72 19.886 18.281 -10.797 1.00 1.00 H new ATOM 0 HB3 PHE A 72 21.300 17.270 -11.015 1.00 1.00 H new ATOM 0 HD1 PHE A 72 23.631 18.505 -11.168 1.00 1.00 H new ATOM 0 HD2 PHE A 72 20.077 20.400 -9.797 1.00 1.00 H new ATOM 0 HE1 PHE A 72 24.975 20.253 -10.089 1.00 1.00 H new ATOM 0 HE2 PHE A 72 21.418 22.146 -8.716 1.00 1.00 H new ATOM 0 HZ PHE A 72 23.873 22.077 -8.860 1.00 1.00 H new ATOM 391 N ARG A 73 21.821 16.798 -14.059 1.00 1.00 N ATOM 392 CA ARG A 73 22.885 16.078 -14.812 1.00 1.00 C ATOM 393 C ARG A 73 22.751 16.470 -16.271 1.00 1.00 C ATOM 394 O ARG A 73 23.630 16.275 -17.084 1.00 1.00 O ATOM 395 CB ARG A 73 22.645 14.606 -14.530 1.00 1.00 C ATOM 396 CG ARG A 73 22.703 14.514 -12.985 1.00 1.00 C ATOM 397 CD ARG A 73 22.872 13.072 -12.522 1.00 1.00 C ATOM 398 NE ARG A 73 23.239 13.134 -11.078 1.00 1.00 N ATOM 399 CZ ARG A 73 23.806 12.117 -10.492 1.00 1.00 C ATOM 400 NH1 ARG A 73 24.760 11.482 -11.109 1.00 1.00 N ATOM 401 NH2 ARG A 73 23.398 11.775 -9.306 1.00 1.00 N ATOM 0 H ARG A 73 20.918 16.324 -14.059 1.00 1.00 H new ATOM 0 HA ARG A 73 23.908 16.321 -14.524 1.00 1.00 H new ATOM 0 HB2 ARG A 73 21.680 14.277 -14.915 1.00 1.00 H new ATOM 0 HB3 ARG A 73 23.405 13.980 -14.997 1.00 1.00 H new ATOM 0 HG2 ARG A 73 23.532 15.117 -12.614 1.00 1.00 H new ATOM 0 HG3 ARG A 73 21.790 14.930 -12.559 1.00 1.00 H new ATOM 0 HD2 ARG A 73 21.950 12.508 -12.665 1.00 1.00 H new ATOM 0 HD3 ARG A 73 23.647 12.567 -13.098 1.00 1.00 H new ATOM 0 HE ARG A 73 23.044 13.981 -10.543 1.00 1.00 H new ATOM 0 HH11 ARG A 73 25.054 11.782 -12.038 1.00 1.00 H new ATOM 0 HH12 ARG A 73 25.213 10.684 -10.663 1.00 1.00 H new ATOM 0 HH21 ARG A 73 22.649 12.299 -8.854 1.00 1.00 H new ATOM 0 HH22 ARG A 73 23.827 10.983 -8.828 1.00 1.00 H new ATOM 415 N ILE A 74 21.602 17.014 -16.533 1.00 1.00 N ATOM 416 CA ILE A 74 21.249 17.494 -17.881 1.00 1.00 C ATOM 417 C ILE A 74 21.595 18.988 -17.914 1.00 1.00 C ATOM 418 O ILE A 74 22.477 19.403 -18.634 1.00 1.00 O ATOM 419 CB ILE A 74 19.725 17.244 -18.102 1.00 1.00 C ATOM 420 CG1 ILE A 74 19.518 15.747 -18.406 1.00 1.00 C ATOM 421 CG2 ILE A 74 19.201 18.110 -19.272 1.00 1.00 C ATOM 422 CD1 ILE A 74 18.008 15.420 -18.516 1.00 1.00 C ATOM 0 H ILE A 74 20.868 17.148 -15.837 1.00 1.00 H new ATOM 0 HA ILE A 74 21.790 16.978 -18.675 1.00 1.00 H new ATOM 0 HB ILE A 74 19.169 17.521 -17.206 1.00 1.00 H new ATOM 0 HG12 ILE A 74 20.022 15.486 -19.337 1.00 1.00 H new ATOM 0 HG13 ILE A 74 19.970 15.144 -17.619 1.00 1.00 H new ATOM 0 HG21 ILE A 74 18.136 17.924 -19.414 1.00 1.00 H new ATOM 0 HG22 ILE A 74 19.358 19.164 -19.043 1.00 1.00 H new ATOM 0 HG23 ILE A 74 19.739 17.853 -20.184 1.00 1.00 H new ATOM 0 HD11 ILE A 74 17.880 14.359 -18.731 1.00 1.00 H new ATOM 0 HD12 ILE A 74 17.514 15.662 -17.575 1.00 1.00 H new ATOM 0 HD13 ILE A 74 17.566 16.009 -19.320 1.00 1.00 H new