USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 214 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 725 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 729 LYS NZ :NH3+ -96:sc= 1.18 (180deg=0.498) USER MOD Single : A 738 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0418) USER MOD Single : A 741 THR OG1 : rot 180:sc= 0 USER MOD Single : A 743 ASN : amide:sc= 0.663 K(o=0.66,f=0) USER MOD Single : A 744 ASN : amide:sc= 0.295 K(o=0.29,f=-2.1!) USER MOD Single : A 748 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 723 13.105 -6.113 -7.033 1.00 20.02 N ATOM 132 CA ASP A 723 14.438 -6.342 -6.499 1.00 62.13 C ATOM 133 C ASP A 723 14.514 -7.654 -5.742 1.00 44.15 C ATOM 134 O ASP A 723 15.560 -8.004 -5.199 1.00 20.52 O ATOM 135 CB ASP A 723 14.879 -5.180 -5.593 1.00 1.23 C ATOM 136 CG ASP A 723 15.176 -3.908 -6.361 1.00 50.21 C ATOM 137 OD1 ASP A 723 16.291 -3.794 -6.927 1.00 20.22 O ATOM 138 OD2 ASP A 723 14.305 -3.009 -6.395 1.00 34.45 O ATOM 0 HA ASP A 723 15.120 -6.398 -7.347 1.00 62.13 H new ATOM 0 HB2 ASP A 723 14.097 -4.981 -4.861 1.00 1.23 H new ATOM 0 HB3 ASP A 723 15.768 -5.478 -5.037 1.00 1.23 H new ATOM 143 N ARG A 724 13.400 -8.387 -5.709 1.00 71.03 N ATOM 144 CA ARG A 724 13.313 -9.641 -4.977 1.00 73.24 C ATOM 145 C ARG A 724 14.308 -10.654 -5.461 1.00 34.45 C ATOM 146 O ARG A 724 14.812 -11.430 -4.700 1.00 33.32 O ATOM 147 CB ARG A 724 11.898 -10.222 -5.023 1.00 42.11 C ATOM 148 CG ARG A 724 11.718 -11.429 -4.115 1.00 30.33 C ATOM 149 CD ARG A 724 10.308 -11.929 -4.118 1.00 22.44 C ATOM 150 NE ARG A 724 10.086 -12.905 -3.041 1.00 1.32 N ATOM 151 CZ ARG A 724 8.893 -13.378 -2.674 1.00 43.10 C ATOM 152 NH1 ARG A 724 7.813 -13.069 -3.362 1.00 71.02 N ATOM 153 NH2 ARG A 724 8.796 -14.184 -1.633 1.00 21.14 N ATOM 0 H ARG A 724 12.539 -8.125 -6.188 1.00 71.03 H new ATOM 0 HA ARG A 724 13.557 -9.408 -3.941 1.00 73.24 H new ATOM 0 HB2 ARG A 724 11.185 -9.449 -4.736 1.00 42.11 H new ATOM 0 HB3 ARG A 724 11.662 -10.508 -6.048 1.00 42.11 H new ATOM 0 HG2 ARG A 724 12.386 -12.228 -4.437 1.00 30.33 H new ATOM 0 HG3 ARG A 724 12.006 -11.163 -3.098 1.00 30.33 H new ATOM 0 HD2 ARG A 724 9.622 -11.090 -3.999 1.00 22.44 H new ATOM 0 HD3 ARG A 724 10.085 -12.389 -5.081 1.00 22.44 H new ATOM 0 HE ARG A 724 10.904 -13.246 -2.537 1.00 1.32 H new ATOM 0 HH11 ARG A 724 7.885 -12.465 -4.181 1.00 71.02 H new ATOM 0 HH12 ARG A 724 6.904 -13.434 -3.076 1.00 71.02 H new ATOM 0 HH21 ARG A 724 9.632 -14.445 -1.110 1.00 21.14 H new ATOM 0 HH22 ARG A 724 7.885 -14.546 -1.352 1.00 21.14 H new ATOM 167 N LYS A 725 14.588 -10.623 -6.705 1.00 24.52 N ATOM 168 CA LYS A 725 15.512 -11.564 -7.304 1.00 73.43 C ATOM 169 C LYS A 725 16.954 -11.354 -6.816 1.00 0.10 C ATOM 170 O LYS A 725 17.771 -12.256 -6.891 1.00 41.34 O ATOM 171 CB LYS A 725 15.432 -11.481 -8.819 1.00 43.04 C ATOM 172 CG LYS A 725 15.671 -10.088 -9.372 1.00 15.03 C ATOM 173 CD LYS A 725 14.739 -9.796 -10.519 1.00 41.10 C ATOM 174 CE LYS A 725 13.281 -9.785 -10.053 1.00 71.34 C ATOM 175 NZ LYS A 725 12.356 -9.536 -11.166 1.00 5.04 N ATOM 0 H LYS A 725 14.192 -9.949 -7.360 1.00 24.52 H new ATOM 0 HA LYS A 725 15.217 -12.565 -6.987 1.00 73.43 H new ATOM 0 HB2 LYS A 725 16.165 -12.163 -9.250 1.00 43.04 H new ATOM 0 HB3 LYS A 725 14.449 -11.825 -9.141 1.00 43.04 H new ATOM 0 HG2 LYS A 725 15.526 -9.350 -8.583 1.00 15.03 H new ATOM 0 HG3 LYS A 725 16.705 -9.998 -9.706 1.00 15.03 H new ATOM 0 HD2 LYS A 725 14.991 -8.832 -10.960 1.00 41.10 H new ATOM 0 HD3 LYS A 725 14.870 -10.547 -11.298 1.00 41.10 H new ATOM 0 HE2 LYS A 725 13.041 -10.741 -9.587 1.00 71.34 H new ATOM 0 HE3 LYS A 725 13.148 -9.017 -9.291 1.00 71.34 H new ATOM 0 HZ1 LYS A 725 11.378 -9.536 -10.811 1.00 5.04 H new ATOM 0 HZ2 LYS A 725 12.569 -8.613 -11.595 1.00 5.04 H new ATOM 0 HZ3 LYS A 725 12.465 -10.283 -11.881 1.00 5.04 H new ATOM 189 N GLU A 726 17.248 -10.160 -6.313 1.00 32.54 N ATOM 190 CA GLU A 726 18.597 -9.848 -5.867 1.00 14.35 C ATOM 191 C GLU A 726 18.614 -9.563 -4.390 1.00 63.55 C ATOM 192 O GLU A 726 19.185 -10.319 -3.596 1.00 75.13 O ATOM 193 CB GLU A 726 19.135 -8.626 -6.598 1.00 44.02 C ATOM 194 CG GLU A 726 18.654 -8.484 -8.000 1.00 63.11 C ATOM 195 CD GLU A 726 19.321 -7.363 -8.713 1.00 11.33 C ATOM 196 OE1 GLU A 726 18.921 -6.207 -8.507 1.00 3.03 O ATOM 197 OE2 GLU A 726 20.267 -7.626 -9.485 1.00 42.31 O ATOM 0 H GLU A 726 16.576 -9.400 -6.205 1.00 32.54 H new ATOM 0 HA GLU A 726 19.223 -10.713 -6.084 1.00 14.35 H new ATOM 0 HB2 GLU A 726 18.857 -7.732 -6.039 1.00 44.02 H new ATOM 0 HB3 GLU A 726 20.224 -8.672 -6.604 1.00 44.02 H new ATOM 0 HG2 GLU A 726 18.834 -9.414 -8.540 1.00 63.11 H new ATOM 0 HG3 GLU A 726 17.576 -8.320 -7.998 1.00 63.11 H new ATOM 204 N PHE A 727 17.980 -8.483 -4.020 1.00 53.25 N ATOM 205 CA PHE A 727 18.022 -8.003 -2.676 1.00 75.43 C ATOM 206 C PHE A 727 17.112 -8.784 -1.769 1.00 40.31 C ATOM 207 O PHE A 727 17.545 -9.307 -0.750 1.00 12.33 O ATOM 208 CB PHE A 727 17.683 -6.530 -2.626 1.00 44.32 C ATOM 209 CG PHE A 727 17.611 -5.991 -1.225 1.00 4.25 C ATOM 210 CD1 PHE A 727 18.683 -6.141 -0.357 1.00 42.13 C ATOM 211 CD2 PHE A 727 16.474 -5.355 -0.770 1.00 22.14 C ATOM 212 CE1 PHE A 727 18.618 -5.664 0.931 1.00 63.23 C ATOM 213 CE2 PHE A 727 16.405 -4.876 0.520 1.00 44.33 C ATOM 214 CZ PHE A 727 17.479 -5.029 1.371 1.00 75.13 C ATOM 0 H PHE A 727 17.418 -7.912 -4.651 1.00 53.25 H new ATOM 0 HA PHE A 727 19.041 -8.143 -2.314 1.00 75.43 H new ATOM 0 HB2 PHE A 727 18.433 -5.971 -3.186 1.00 44.32 H new ATOM 0 HB3 PHE A 727 16.726 -6.366 -3.122 1.00 44.32 H new ATOM 0 HD1 PHE A 727 19.579 -6.638 -0.697 1.00 42.13 H new ATOM 0 HD2 PHE A 727 15.630 -5.231 -1.432 1.00 22.14 H new ATOM 0 HE1 PHE A 727 19.460 -5.787 1.596 1.00 63.23 H new ATOM 0 HE2 PHE A 727 15.509 -4.381 0.865 1.00 44.33 H new ATOM 0 HZ PHE A 727 17.427 -4.651 2.381 1.00 75.13 H new ATOM 224 N ALA A 728 15.852 -8.866 -2.136 1.00 25.13 N ATOM 225 CA ALA A 728 14.879 -9.552 -1.311 1.00 73.01 C ATOM 226 C ALA A 728 15.227 -11.004 -1.158 1.00 53.14 C ATOM 227 O ALA A 728 14.984 -11.586 -0.142 1.00 1.43 O ATOM 228 CB ALA A 728 13.498 -9.393 -1.861 1.00 74.20 C ATOM 0 H ALA A 728 15.477 -8.468 -2.997 1.00 25.13 H new ATOM 0 HA ALA A 728 14.903 -9.094 -0.322 1.00 73.01 H new ATOM 0 HB1 ALA A 728 12.789 -9.918 -1.221 1.00 74.20 H new ATOM 0 HB2 ALA A 728 13.240 -8.335 -1.896 1.00 74.20 H new ATOM 0 HB3 ALA A 728 13.457 -9.810 -2.867 1.00 74.20 H new ATOM 234 N LYS A 729 15.824 -11.573 -2.186 1.00 65.34 N ATOM 235 CA LYS A 729 16.259 -12.952 -2.150 1.00 2.21 C ATOM 236 C LYS A 729 17.255 -13.152 -1.021 1.00 3.31 C ATOM 237 O LYS A 729 17.278 -14.196 -0.375 1.00 12.31 O ATOM 238 CB LYS A 729 16.909 -13.334 -3.487 1.00 32.21 C ATOM 239 CG LYS A 729 17.098 -14.837 -3.707 1.00 0.11 C ATOM 240 CD LYS A 729 15.876 -15.475 -4.397 1.00 21.20 C ATOM 241 CE LYS A 729 14.642 -15.506 -3.502 1.00 21.41 C ATOM 242 NZ LYS A 729 13.475 -16.068 -4.208 1.00 3.52 N ATOM 0 H LYS A 729 16.020 -11.094 -3.065 1.00 65.34 H new ATOM 0 HA LYS A 729 15.392 -13.590 -1.980 1.00 2.21 H new ATOM 0 HB2 LYS A 729 16.298 -12.937 -4.298 1.00 32.21 H new ATOM 0 HB3 LYS A 729 17.882 -12.847 -3.553 1.00 32.21 H new ATOM 0 HG2 LYS A 729 17.987 -15.006 -4.314 1.00 0.11 H new ATOM 0 HG3 LYS A 729 17.270 -15.326 -2.748 1.00 0.11 H new ATOM 0 HD2 LYS A 729 15.646 -14.919 -5.306 1.00 21.20 H new ATOM 0 HD3 LYS A 729 16.125 -16.492 -4.700 1.00 21.20 H new ATOM 0 HE2 LYS A 729 14.851 -16.101 -2.613 1.00 21.41 H new ATOM 0 HE3 LYS A 729 14.412 -14.496 -3.163 1.00 21.41 H new ATOM 0 HZ1 LYS A 729 12.899 -15.294 -4.597 1.00 3.52 H new ATOM 0 HZ2 LYS A 729 13.800 -16.681 -4.983 1.00 3.52 H new ATOM 0 HZ3 LYS A 729 12.902 -16.626 -3.543 1.00 3.52 H new ATOM 256 N PHE A 730 18.049 -12.132 -0.779 1.00 22.05 N ATOM 257 CA PHE A 730 19.053 -12.166 0.234 1.00 22.22 C ATOM 258 C PHE A 730 18.416 -12.064 1.571 1.00 21.12 C ATOM 259 O PHE A 730 18.704 -12.845 2.474 1.00 70.31 O ATOM 260 CB PHE A 730 19.994 -10.997 0.051 1.00 50.30 C ATOM 261 CG PHE A 730 21.315 -11.134 0.763 1.00 54.05 C ATOM 262 CD1 PHE A 730 22.379 -11.772 0.155 1.00 31.42 C ATOM 263 CD2 PHE A 730 21.488 -10.616 2.037 1.00 32.45 C ATOM 264 CE1 PHE A 730 23.594 -11.893 0.802 1.00 1.33 C ATOM 265 CE2 PHE A 730 22.698 -10.735 2.689 1.00 40.30 C ATOM 266 CZ PHE A 730 23.753 -11.375 2.071 1.00 20.14 C ATOM 0 H PHE A 730 18.006 -11.251 -1.292 1.00 22.05 H new ATOM 0 HA PHE A 730 19.605 -13.103 0.159 1.00 22.22 H new ATOM 0 HB2 PHE A 730 20.183 -10.864 -1.014 1.00 50.30 H new ATOM 0 HB3 PHE A 730 19.499 -10.092 0.403 1.00 50.30 H new ATOM 0 HD1 PHE A 730 22.260 -12.181 -0.837 1.00 31.42 H new ATOM 0 HD2 PHE A 730 20.666 -10.113 2.525 1.00 32.45 H new ATOM 0 HE1 PHE A 730 24.418 -12.393 0.315 1.00 1.33 H new ATOM 0 HE2 PHE A 730 22.819 -10.328 3.682 1.00 40.30 H new ATOM 0 HZ PHE A 730 24.701 -11.470 2.580 1.00 20.14 H new ATOM 276 N GLU A 731 17.538 -11.106 1.706 1.00 23.33 N ATOM 277 CA GLU A 731 16.912 -10.844 2.955 1.00 52.15 C ATOM 278 C GLU A 731 15.962 -11.972 3.339 1.00 4.11 C ATOM 279 O GLU A 731 15.792 -12.265 4.507 1.00 24.55 O ATOM 280 CB GLU A 731 16.205 -9.496 2.935 1.00 50.34 C ATOM 281 CG GLU A 731 14.899 -9.475 2.166 1.00 5.42 C ATOM 282 CD GLU A 731 14.237 -8.121 2.170 1.00 13.12 C ATOM 283 OE1 GLU A 731 13.926 -7.616 3.267 1.00 51.40 O ATOM 284 OE2 GLU A 731 14.020 -7.551 1.082 1.00 12.23 O ATOM 0 H GLU A 731 17.243 -10.491 0.948 1.00 23.33 H new ATOM 0 HA GLU A 731 17.687 -10.797 3.720 1.00 52.15 H new ATOM 0 HB2 GLU A 731 16.010 -9.188 3.962 1.00 50.34 H new ATOM 0 HB3 GLU A 731 16.877 -8.755 2.502 1.00 50.34 H new ATOM 0 HG2 GLU A 731 15.085 -9.780 1.136 1.00 5.42 H new ATOM 0 HG3 GLU A 731 14.217 -10.208 2.597 1.00 5.42 H new ATOM 291 N GLU A 732 15.368 -12.620 2.327 1.00 73.25 N ATOM 292 CA GLU A 732 14.501 -13.757 2.545 1.00 11.52 C ATOM 293 C GLU A 732 15.239 -14.890 3.192 1.00 74.22 C ATOM 294 O GLU A 732 14.674 -15.627 3.942 1.00 42.53 O ATOM 295 CB GLU A 732 13.837 -14.224 1.242 1.00 24.42 C ATOM 296 CG GLU A 732 12.692 -13.327 0.774 1.00 21.33 C ATOM 297 CD GLU A 732 11.853 -13.958 -0.322 1.00 73.15 C ATOM 298 OE1 GLU A 732 12.167 -13.766 -1.511 1.00 22.33 O ATOM 299 OE2 GLU A 732 10.843 -14.652 0.016 1.00 63.10 O ATOM 0 H GLU A 732 15.482 -12.363 1.346 1.00 73.25 H new ATOM 0 HA GLU A 732 13.713 -13.430 3.224 1.00 11.52 H new ATOM 0 HB2 GLU A 732 14.592 -14.271 0.458 1.00 24.42 H new ATOM 0 HB3 GLU A 732 13.458 -15.237 1.381 1.00 24.42 H new ATOM 0 HG2 GLU A 732 12.052 -13.092 1.624 1.00 21.33 H new ATOM 0 HG3 GLU A 732 13.101 -12.384 0.413 1.00 21.33 H new ATOM 306 N GLU A 733 16.516 -15.011 2.901 1.00 45.23 N ATOM 307 CA GLU A 733 17.329 -16.046 3.519 1.00 4.52 C ATOM 308 C GLU A 733 17.310 -15.903 5.029 1.00 10.22 C ATOM 309 O GLU A 733 17.093 -16.866 5.744 1.00 43.41 O ATOM 310 CB GLU A 733 18.753 -15.995 3.000 1.00 53.24 C ATOM 311 CG GLU A 733 18.859 -16.222 1.514 1.00 64.25 C ATOM 312 CD GLU A 733 20.282 -16.231 1.019 1.00 44.40 C ATOM 313 OE1 GLU A 733 20.837 -15.142 0.754 1.00 53.21 O ATOM 314 OE2 GLU A 733 20.867 -17.334 0.884 1.00 25.22 O ATOM 0 H GLU A 733 17.015 -14.411 2.244 1.00 45.23 H new ATOM 0 HA GLU A 733 16.905 -17.015 3.256 1.00 4.52 H new ATOM 0 HB2 GLU A 733 19.186 -15.024 3.243 1.00 53.24 H new ATOM 0 HB3 GLU A 733 19.347 -16.748 3.518 1.00 53.24 H new ATOM 0 HG2 GLU A 733 18.387 -17.172 1.263 1.00 64.25 H new ATOM 0 HG3 GLU A 733 18.304 -15.442 0.993 1.00 64.25 H new ATOM 321 N ARG A 734 17.532 -14.693 5.498 1.00 10.30 N ATOM 322 CA ARG A 734 17.491 -14.402 6.913 1.00 31.20 C ATOM 323 C ARG A 734 16.048 -14.396 7.426 1.00 15.12 C ATOM 324 O ARG A 734 15.744 -14.991 8.457 1.00 11.20 O ATOM 325 CB ARG A 734 18.155 -13.052 7.205 1.00 64.42 C ATOM 326 CG ARG A 734 18.376 -12.776 8.686 1.00 71.11 C ATOM 327 CD ARG A 734 19.306 -13.804 9.289 1.00 13.40 C ATOM 328 NE ARG A 734 19.549 -13.580 10.711 1.00 20.34 N ATOM 329 CZ ARG A 734 20.362 -14.330 11.466 1.00 23.50 C ATOM 330 NH1 ARG A 734 20.984 -15.386 10.937 1.00 21.24 N ATOM 331 NH2 ARG A 734 20.535 -14.031 12.742 1.00 4.12 N ATOM 0 H ARG A 734 17.745 -13.887 4.910 1.00 10.30 H new ATOM 0 HA ARG A 734 18.042 -15.186 7.433 1.00 31.20 H new ATOM 0 HB2 ARG A 734 19.116 -13.013 6.692 1.00 64.42 H new ATOM 0 HB3 ARG A 734 17.538 -12.257 6.786 1.00 64.42 H new ATOM 0 HG2 ARG A 734 18.795 -11.778 8.816 1.00 71.11 H new ATOM 0 HG3 ARG A 734 17.420 -12.791 9.210 1.00 71.11 H new ATOM 0 HD2 ARG A 734 18.881 -14.798 9.150 1.00 13.40 H new ATOM 0 HD3 ARG A 734 20.256 -13.786 8.755 1.00 13.40 H new ATOM 0 HE ARG A 734 19.068 -12.800 11.159 1.00 20.34 H new ATOM 0 HH11 ARG A 734 20.841 -15.623 9.955 1.00 21.24 H new ATOM 0 HH12 ARG A 734 21.603 -15.955 11.514 1.00 21.24 H new ATOM 0 HH21 ARG A 734 20.050 -13.231 13.149 1.00 4.12 H new ATOM 0 HH22 ARG A 734 21.153 -14.600 13.320 1.00 4.12 H new ATOM 345 N ALA A 735 15.168 -13.727 6.681 1.00 51.40 N ATOM 346 CA ALA A 735 13.762 -13.526 7.095 1.00 54.32 C ATOM 347 C ALA A 735 12.970 -14.830 7.128 1.00 54.32 C ATOM 348 O ALA A 735 12.156 -15.052 8.023 1.00 51.31 O ATOM 349 CB ALA A 735 13.079 -12.512 6.181 1.00 25.02 C ATOM 0 H ALA A 735 15.398 -13.309 5.780 1.00 51.40 H new ATOM 0 HA ALA A 735 13.781 -13.138 8.114 1.00 54.32 H new ATOM 0 HB1 ALA A 735 12.045 -12.375 6.498 1.00 25.02 H new ATOM 0 HB2 ALA A 735 13.605 -11.559 6.237 1.00 25.02 H new ATOM 0 HB3 ALA A 735 13.098 -12.877 5.154 1.00 25.02 H new ATOM 355 N ARG A 736 13.209 -15.674 6.178 1.00 71.43 N ATOM 356 CA ARG A 736 12.481 -16.927 6.073 1.00 24.12 C ATOM 357 C ARG A 736 13.168 -18.029 6.903 1.00 62.54 C ATOM 358 O ARG A 736 12.601 -19.092 7.129 1.00 22.12 O ATOM 359 CB ARG A 736 12.398 -17.348 4.605 1.00 43.43 C ATOM 360 CG ARG A 736 11.482 -18.505 4.326 1.00 44.43 C ATOM 361 CD ARG A 736 11.688 -19.033 2.929 1.00 72.12 C ATOM 362 NE ARG A 736 11.495 -17.998 1.897 1.00 71.54 N ATOM 363 CZ ARG A 736 11.934 -18.112 0.637 1.00 43.10 C ATOM 364 NH1 ARG A 736 12.661 -19.159 0.288 1.00 15.23 N ATOM 365 NH2 ARG A 736 11.683 -17.162 -0.251 1.00 64.04 N ATOM 0 H ARG A 736 13.908 -15.529 5.449 1.00 71.43 H new ATOM 0 HA ARG A 736 11.475 -16.783 6.466 1.00 24.12 H new ATOM 0 HB2 ARG A 736 12.068 -16.493 4.016 1.00 43.43 H new ATOM 0 HB3 ARG A 736 13.399 -17.606 4.260 1.00 43.43 H new ATOM 0 HG2 ARG A 736 11.664 -19.300 5.049 1.00 44.43 H new ATOM 0 HG3 ARG A 736 10.446 -18.191 4.451 1.00 44.43 H new ATOM 0 HD2 ARG A 736 12.695 -19.442 2.844 1.00 72.12 H new ATOM 0 HD3 ARG A 736 10.994 -19.854 2.749 1.00 72.12 H new ATOM 0 HE ARG A 736 10.998 -17.146 2.158 1.00 71.54 H new ATOM 0 HH11 ARG A 736 12.886 -19.876 0.977 1.00 15.23 H new ATOM 0 HH12 ARG A 736 12.997 -19.250 -0.671 1.00 15.23 H new ATOM 0 HH21 ARG A 736 11.152 -16.336 0.023 1.00 64.04 H new ATOM 0 HH22 ARG A 736 12.021 -17.257 -1.209 1.00 64.04 H new ATOM 379 N ALA A 737 14.384 -17.749 7.362 1.00 5.20 N ATOM 380 CA ALA A 737 15.185 -18.743 8.105 1.00 40.52 C ATOM 381 C ALA A 737 14.476 -19.242 9.359 1.00 30.22 C ATOM 382 O ALA A 737 14.476 -20.435 9.642 1.00 51.34 O ATOM 383 CB ALA A 737 16.542 -18.184 8.458 1.00 31.41 C ATOM 0 H ALA A 737 14.844 -16.847 7.238 1.00 5.20 H new ATOM 0 HA ALA A 737 15.315 -19.599 7.443 1.00 40.52 H new ATOM 0 HB1 ALA A 737 17.114 -18.934 9.005 1.00 31.41 H new ATOM 0 HB2 ALA A 737 17.074 -17.917 7.545 1.00 31.41 H new ATOM 0 HB3 ALA A 737 16.420 -17.297 9.080 1.00 31.41 H new ATOM 389 N LYS A 738 13.885 -18.346 10.096 1.00 73.12 N ATOM 390 CA LYS A 738 13.225 -18.709 11.326 1.00 33.21 C ATOM 391 C LYS A 738 11.756 -18.378 11.272 1.00 25.12 C ATOM 392 O LYS A 738 10.945 -18.975 11.980 1.00 45.35 O ATOM 393 CB LYS A 738 13.877 -17.997 12.526 1.00 61.15 C ATOM 394 CG LYS A 738 15.385 -18.265 12.702 1.00 33.54 C ATOM 395 CD LYS A 738 15.712 -19.768 12.767 1.00 41.03 C ATOM 396 CE LYS A 738 14.948 -20.483 13.882 1.00 35.13 C ATOM 397 NZ LYS A 738 15.227 -19.911 15.214 1.00 12.41 N ATOM 0 H LYS A 738 13.844 -17.353 9.869 1.00 73.12 H new ATOM 0 HA LYS A 738 13.333 -19.786 11.452 1.00 33.21 H new ATOM 0 HB2 LYS A 738 13.724 -16.923 12.419 1.00 61.15 H new ATOM 0 HB3 LYS A 738 13.360 -18.303 13.436 1.00 61.15 H new ATOM 0 HG2 LYS A 738 15.930 -17.813 11.873 1.00 33.54 H new ATOM 0 HG3 LYS A 738 15.733 -17.781 13.614 1.00 33.54 H new ATOM 0 HD2 LYS A 738 15.471 -20.231 11.810 1.00 41.03 H new ATOM 0 HD3 LYS A 738 16.783 -19.898 12.923 1.00 41.03 H new ATOM 0 HE2 LYS A 738 13.878 -20.424 13.681 1.00 35.13 H new ATOM 0 HE3 LYS A 738 15.214 -21.540 13.881 1.00 35.13 H new ATOM 0 HZ1 LYS A 738 14.767 -20.492 15.944 1.00 12.41 H new ATOM 0 HZ2 LYS A 738 16.254 -19.898 15.378 1.00 12.41 H new ATOM 0 HZ3 LYS A 738 14.857 -18.940 15.259 1.00 12.41 H new ATOM 411 N TRP A 739 11.407 -17.442 10.428 1.00 24.32 N ATOM 412 CA TRP A 739 10.049 -16.958 10.355 1.00 22.12 C ATOM 413 C TRP A 739 9.475 -17.159 8.971 1.00 2.10 C ATOM 414 O TRP A 739 8.759 -16.298 8.444 1.00 73.43 O ATOM 415 CB TRP A 739 9.992 -15.485 10.771 1.00 23.34 C ATOM 416 CG TRP A 739 10.482 -15.265 12.168 1.00 63.12 C ATOM 417 CD1 TRP A 739 11.778 -15.224 12.576 1.00 50.24 C ATOM 418 CD2 TRP A 739 9.690 -15.068 13.338 1.00 35.11 C ATOM 419 NE1 TRP A 739 11.848 -15.039 13.913 1.00 52.20 N ATOM 420 CE2 TRP A 739 10.579 -14.927 14.416 1.00 31.25 C ATOM 421 CE3 TRP A 739 8.315 -14.999 13.582 1.00 3.31 C ATOM 422 CZ2 TRP A 739 10.143 -14.721 15.721 1.00 43.00 C ATOM 423 CZ3 TRP A 739 7.882 -14.793 14.877 1.00 40.25 C ATOM 424 CH2 TRP A 739 8.793 -14.656 15.932 1.00 3.30 C ATOM 0 H TRP A 739 12.050 -16.995 9.775 1.00 24.32 H new ATOM 0 HA TRP A 739 9.437 -17.535 11.048 1.00 22.12 H new ATOM 0 HB2 TRP A 739 10.593 -14.892 10.081 1.00 23.34 H new ATOM 0 HB3 TRP A 739 8.966 -15.127 10.689 1.00 23.34 H new ATOM 0 HD1 TRP A 739 12.632 -15.325 11.923 1.00 50.24 H new ATOM 0 HE1 TRP A 739 12.708 -14.991 14.460 1.00 52.20 H new ATOM 0 HE3 TRP A 739 7.606 -15.105 12.774 1.00 3.31 H new ATOM 0 HZ2 TRP A 739 10.844 -14.616 16.536 1.00 43.00 H new ATOM 0 HZ3 TRP A 739 6.823 -14.737 15.080 1.00 40.25 H new ATOM 0 HH2 TRP A 739 8.422 -14.496 16.933 1.00 3.30 H new ATOM 435 N ASP A 740 9.776 -18.308 8.390 1.00 2.13 N ATOM 436 CA ASP A 740 9.226 -18.706 7.076 1.00 74.21 C ATOM 437 C ASP A 740 7.704 -18.595 7.047 1.00 41.24 C ATOM 438 O ASP A 740 7.131 -18.136 6.069 1.00 14.14 O ATOM 439 CB ASP A 740 9.665 -20.152 6.698 1.00 71.20 C ATOM 440 CG ASP A 740 9.268 -21.195 7.730 1.00 30.12 C ATOM 441 OD1 ASP A 740 10.021 -21.380 8.717 1.00 65.31 O ATOM 442 OD2 ASP A 740 8.213 -21.830 7.568 1.00 33.33 O ATOM 0 H ASP A 740 10.404 -18.998 8.802 1.00 2.13 H new ATOM 0 HA ASP A 740 9.631 -18.015 6.337 1.00 74.21 H new ATOM 0 HB2 ASP A 740 9.225 -20.417 5.737 1.00 71.20 H new ATOM 0 HB3 ASP A 740 10.747 -20.173 6.570 1.00 71.20 H new ATOM 447 N THR A 741 7.066 -18.988 8.130 1.00 13.54 N ATOM 448 CA THR A 741 5.621 -18.968 8.213 1.00 64.10 C ATOM 449 C THR A 741 5.083 -17.524 8.365 1.00 43.12 C ATOM 450 O THR A 741 3.925 -17.243 8.051 1.00 3.41 O ATOM 451 CB THR A 741 5.095 -19.861 9.397 1.00 54.20 C ATOM 452 OG1 THR A 741 3.668 -19.958 9.337 1.00 52.41 O ATOM 453 CG2 THR A 741 5.502 -19.277 10.749 1.00 30.01 C ATOM 0 H THR A 741 7.531 -19.328 8.972 1.00 13.54 H new ATOM 0 HA THR A 741 5.247 -19.383 7.277 1.00 64.10 H new ATOM 0 HB THR A 741 5.540 -20.851 9.295 1.00 54.20 H new ATOM 0 HG1 THR A 741 3.347 -20.516 10.076 1.00 52.41 H new ATOM 0 HG21 THR A 741 5.125 -19.914 11.549 1.00 30.01 H new ATOM 0 HG22 THR A 741 6.589 -19.223 10.810 1.00 30.01 H new ATOM 0 HG23 THR A 741 5.083 -18.276 10.854 1.00 30.01 H new ATOM 461 N ALA A 742 5.926 -16.630 8.831 1.00 62.14 N ATOM 462 CA ALA A 742 5.497 -15.283 9.148 1.00 1.13 C ATOM 463 C ALA A 742 5.664 -14.326 7.966 1.00 34.14 C ATOM 464 O ALA A 742 5.041 -13.261 7.929 1.00 53.34 O ATOM 465 CB ALA A 742 6.242 -14.765 10.363 1.00 54.14 C ATOM 0 H ALA A 742 6.916 -16.810 9.000 1.00 62.14 H new ATOM 0 HA ALA A 742 4.432 -15.327 9.374 1.00 1.13 H new ATOM 0 HB1 ALA A 742 5.909 -13.752 10.589 1.00 54.14 H new ATOM 0 HB2 ALA A 742 6.041 -15.412 11.217 1.00 54.14 H new ATOM 0 HB3 ALA A 742 7.312 -14.758 10.158 1.00 54.14 H new ATOM 471 N ASN A 743 6.494 -14.695 7.013 1.00 42.25 N ATOM 472 CA ASN A 743 6.751 -13.815 5.862 1.00 21.15 C ATOM 473 C ASN A 743 6.259 -14.438 4.568 1.00 20.24 C ATOM 474 O ASN A 743 5.755 -13.743 3.681 1.00 24.40 O ATOM 475 CB ASN A 743 8.257 -13.487 5.747 1.00 25.32 C ATOM 476 CG ASN A 743 8.817 -12.790 6.983 1.00 21.22 C ATOM 477 OD1 ASN A 743 8.772 -11.569 7.096 1.00 24.41 O ATOM 478 ND2 ASN A 743 9.353 -13.560 7.899 1.00 74.42 N ATOM 0 H ASN A 743 7.001 -15.580 6.999 1.00 42.25 H new ATOM 0 HA ASN A 743 6.199 -12.890 6.030 1.00 21.15 H new ATOM 0 HB2 ASN A 743 8.811 -14.410 5.576 1.00 25.32 H new ATOM 0 HB3 ASN A 743 8.418 -12.852 4.876 1.00 25.32 H new ATOM 0 HD21 ASN A 743 9.752 -13.148 8.742 1.00 74.42 H new ATOM 0 HD22 ASN A 743 9.371 -14.571 7.768 1.00 74.42 H new ATOM 485 N ASN A 744 6.388 -15.733 4.469 1.00 62.11 N ATOM 486 CA ASN A 744 5.986 -16.461 3.279 1.00 30.42 C ATOM 487 C ASN A 744 4.660 -17.156 3.493 1.00 40.34 C ATOM 488 O ASN A 744 4.250 -17.370 4.630 1.00 53.24 O ATOM 489 CB ASN A 744 7.057 -17.472 2.885 1.00 30.41 C ATOM 490 CG ASN A 744 8.252 -16.832 2.208 1.00 25.53 C ATOM 491 OD1 ASN A 744 9.211 -16.412 2.867 1.00 34.10 O ATOM 492 ND2 ASN A 744 8.213 -16.758 0.895 1.00 61.24 N ATOM 0 H ASN A 744 6.774 -16.321 5.208 1.00 62.11 H new ATOM 0 HA ASN A 744 5.868 -15.743 2.467 1.00 30.42 H new ATOM 0 HB2 ASN A 744 7.392 -18.004 3.775 1.00 30.41 H new ATOM 0 HB3 ASN A 744 6.621 -18.214 2.216 1.00 30.41 H new ATOM 0 HD21 ASN A 744 8.992 -16.343 0.384 1.00 61.24 H new ATOM 0 HD22 ASN A 744 7.404 -17.116 0.388 1.00 61.24 H new ATOM 499 N PRO A 745 3.948 -17.510 2.390 1.00 45.21 N ATOM 500 CA PRO A 745 2.669 -18.214 2.471 1.00 55.13 C ATOM 501 C PRO A 745 2.801 -19.577 3.144 1.00 33.10 C ATOM 502 O PRO A 745 2.461 -19.740 4.321 1.00 12.15 O ATOM 503 CB PRO A 745 2.240 -18.373 0.993 1.00 22.31 C ATOM 504 CG PRO A 745 3.498 -18.192 0.211 1.00 14.01 C ATOM 505 CD PRO A 745 4.331 -17.228 0.991 1.00 31.45 C ATOM 0 HA PRO A 745 1.944 -17.668 3.075 1.00 55.13 H new ATOM 0 HB2 PRO A 745 1.799 -19.353 0.812 1.00 22.31 H new ATOM 0 HB3 PRO A 745 1.491 -17.631 0.716 1.00 22.31 H new ATOM 0 HG2 PRO A 745 4.018 -19.142 0.082 1.00 14.01 H new ATOM 0 HG3 PRO A 745 3.286 -17.807 -0.786 1.00 14.01 H new ATOM 0 HD2 PRO A 745 5.396 -17.389 0.824 1.00 31.45 H new ATOM 0 HD3 PRO A 745 4.118 -16.195 0.715 1.00 31.45 H new ATOM 513 N LEU A 746 3.289 -20.528 2.420 1.00 65.31 N ATOM 514 CA LEU A 746 3.427 -21.850 2.926 1.00 24.02 C ATOM 515 C LEU A 746 4.819 -22.067 3.474 1.00 0.53 C ATOM 516 O LEU A 746 4.997 -22.648 4.537 1.00 21.31 O ATOM 517 CB LEU A 746 3.104 -22.851 1.831 1.00 65.01 C ATOM 518 CG LEU A 746 3.334 -24.334 2.156 1.00 42.03 C ATOM 519 CD1 LEU A 746 2.494 -24.763 3.354 1.00 73.43 C ATOM 520 CD2 LEU A 746 3.013 -25.197 0.949 1.00 13.22 C ATOM 0 H LEU A 746 3.604 -20.409 1.457 1.00 65.31 H new ATOM 0 HA LEU A 746 2.725 -21.996 3.747 1.00 24.02 H new ATOM 0 HB2 LEU A 746 2.058 -22.723 1.552 1.00 65.01 H new ATOM 0 HB3 LEU A 746 3.701 -22.599 0.954 1.00 65.01 H new ATOM 0 HG LEU A 746 4.385 -24.468 2.411 1.00 42.03 H new ATOM 0 HD11 LEU A 746 2.673 -25.817 3.565 1.00 73.43 H new ATOM 0 HD12 LEU A 746 2.769 -24.166 4.224 1.00 73.43 H new ATOM 0 HD13 LEU A 746 1.438 -24.613 3.130 1.00 73.43 H new ATOM 0 HD21 LEU A 746 3.181 -26.245 1.196 1.00 13.22 H new ATOM 0 HD22 LEU A 746 1.970 -25.054 0.666 1.00 13.22 H new ATOM 0 HD23 LEU A 746 3.657 -24.913 0.117 1.00 13.22 H new ATOM 556 N LYS A 748 7.811 -21.202 0.972 1.00 14.31 N ATOM 557 CA LYS A 748 8.541 -20.642 -0.065 1.00 11.14 C ATOM 558 C LYS A 748 7.715 -19.596 -0.763 1.00 51.20 C ATOM 559 O LYS A 748 6.559 -19.340 -0.383 1.00 24.23 O ATOM 560 CB LYS A 748 8.886 -21.742 -1.046 1.00 33.52 C ATOM 561 CG LYS A 748 9.973 -22.698 -0.610 1.00 20.25 C ATOM 562 CD LYS A 748 11.291 -22.000 -0.466 1.00 31.23 C ATOM 563 CE LYS A 748 12.440 -22.993 -0.407 1.00 73.24 C ATOM 564 NZ LYS A 748 13.752 -22.317 -0.440 1.00 71.15 N ATOM 0 HA LYS A 748 9.447 -20.177 0.324 1.00 11.14 H new ATOM 0 HB2 LYS A 748 7.983 -22.317 -1.249 1.00 33.52 H new ATOM 0 HB3 LYS A 748 9.189 -21.282 -1.986 1.00 33.52 H new ATOM 0 HG2 LYS A 748 9.697 -23.156 0.340 1.00 20.25 H new ATOM 0 HG3 LYS A 748 10.064 -23.504 -1.338 1.00 20.25 H new ATOM 0 HD2 LYS A 748 11.438 -21.320 -1.305 1.00 31.23 H new ATOM 0 HD3 LYS A 748 11.286 -21.393 0.439 1.00 31.23 H new ATOM 0 HE2 LYS A 748 12.360 -23.587 0.503 1.00 73.24 H new ATOM 0 HE3 LYS A 748 12.366 -23.684 -1.246 1.00 73.24 H new ATOM 0 HZ1 LYS A 748 14.510 -23.028 -0.398 1.00 71.15 H new ATOM 0 HZ2 LYS A 748 13.839 -21.770 -1.320 1.00 71.15 H new ATOM 0 HZ3 LYS A 748 13.833 -21.676 0.375 1.00 71.15 H new ATOM 578 N GLU A 749 8.287 -18.991 -1.753 1.00 2.55 N ATOM 579 CA GLU A 749 7.576 -18.077 -2.603 1.00 42.01 C ATOM 580 C GLU A 749 6.679 -18.862 -3.502 1.00 31.41 C ATOM 581 O GLU A 749 5.478 -18.594 -3.616 1.00 62.03 O ATOM 582 CB GLU A 749 8.551 -17.147 -3.425 1.00 64.33 C ATOM 583 CG GLU A 749 9.721 -17.864 -4.147 1.00 74.00 C ATOM 584 CD GLU A 749 10.811 -18.318 -3.198 1.00 40.23 C ATOM 585 OE1 GLU A 749 11.729 -17.525 -2.913 1.00 41.32 O ATOM 586 OE2 GLU A 749 10.747 -19.461 -2.726 1.00 23.32 O ATOM 0 H GLU A 749 9.269 -19.115 -2.001 1.00 2.55 H new ATOM 0 HA GLU A 749 6.979 -17.408 -1.983 1.00 42.01 H new ATOM 0 HB2 GLU A 749 7.966 -16.608 -4.170 1.00 64.33 H new ATOM 0 HB3 GLU A 749 8.969 -16.402 -2.748 1.00 64.33 H new ATOM 0 HG2 GLU A 749 9.333 -18.728 -4.686 1.00 74.00 H new ATOM 0 HG3 GLU A 749 10.150 -17.191 -4.889 1.00 74.00 H new