USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=4 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+ -169:sc= 0 (180deg=-0.0852) USER MOD Single : A 729 LYS NZ :NH3+ -110:sc= 1.22 (180deg=0.577) USER MOD Single : A 738 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 741 THR OG1 : rot 180:sc= 0 USER MOD Single : A 743 ASN : amide:sc= 1.27 K(o=1.3,f=-0.1) USER MOD Single : A 744 ASN : amide:sc= -0.187 K(o=-0.19,f=-0.79) USER MOD Single : A 748 LYS NZ :NH3+ -166:sc= 1.22 (180deg=0.91) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 723 10.715 -3.587 -4.393 1.00 3.43 N ATOM 132 CA ASP A 723 11.626 -3.401 -3.276 1.00 3.40 C ATOM 133 C ASP A 723 12.237 -4.711 -2.858 1.00 4.34 C ATOM 134 O ASP A 723 13.334 -4.748 -2.301 1.00 35.52 O ATOM 135 CB ASP A 723 10.910 -2.772 -2.092 1.00 10.31 C ATOM 136 CG ASP A 723 10.542 -1.342 -2.326 1.00 72.24 C ATOM 137 OD1 ASP A 723 11.446 -0.473 -2.260 1.00 62.30 O ATOM 138 OD2 ASP A 723 9.352 -1.063 -2.565 1.00 51.23 O ATOM 0 HA ASP A 723 12.419 -2.731 -3.606 1.00 3.40 H new ATOM 0 HB2 ASP A 723 10.007 -3.343 -1.875 1.00 10.31 H new ATOM 0 HB3 ASP A 723 11.549 -2.838 -1.211 1.00 10.31 H new ATOM 143 N ARG A 724 11.530 -5.786 -3.124 1.00 61.02 N ATOM 144 CA ARG A 724 11.983 -7.096 -2.769 1.00 11.55 C ATOM 145 C ARG A 724 13.198 -7.473 -3.571 1.00 74.51 C ATOM 146 O ARG A 724 14.174 -7.966 -3.033 1.00 33.53 O ATOM 147 CB ARG A 724 10.871 -8.133 -2.948 1.00 75.52 C ATOM 148 CG ARG A 724 11.169 -9.451 -2.278 1.00 63.41 C ATOM 149 CD ARG A 724 9.977 -10.364 -2.286 1.00 75.33 C ATOM 150 NE ARG A 724 10.068 -11.373 -1.204 1.00 21.42 N ATOM 151 CZ ARG A 724 9.108 -12.252 -0.898 1.00 52.24 C ATOM 152 NH1 ARG A 724 8.077 -12.405 -1.690 1.00 4.55 N ATOM 153 NH2 ARG A 724 9.221 -13.011 0.189 1.00 74.11 N ATOM 0 H ARG A 724 10.625 -5.768 -3.593 1.00 61.02 H new ATOM 0 HA ARG A 724 12.259 -7.081 -1.715 1.00 11.55 H new ATOM 0 HB2 ARG A 724 9.941 -7.731 -2.546 1.00 75.52 H new ATOM 0 HB3 ARG A 724 10.710 -8.303 -4.013 1.00 75.52 H new ATOM 0 HG2 ARG A 724 12.002 -9.937 -2.786 1.00 63.41 H new ATOM 0 HG3 ARG A 724 11.483 -9.273 -1.250 1.00 63.41 H new ATOM 0 HD2 ARG A 724 9.066 -9.778 -2.165 1.00 75.33 H new ATOM 0 HD3 ARG A 724 9.907 -10.867 -3.251 1.00 75.33 H new ATOM 0 HE ARG A 724 10.926 -11.399 -0.653 1.00 21.42 H new ATOM 0 HH11 ARG A 724 8.004 -11.853 -2.544 1.00 4.55 H new ATOM 0 HH12 ARG A 724 7.347 -13.077 -1.453 1.00 4.55 H new ATOM 0 HH21 ARG A 724 10.041 -12.923 0.790 1.00 74.11 H new ATOM 0 HH22 ARG A 724 8.488 -13.681 0.421 1.00 74.11 H new ATOM 167 N LYS A 725 13.145 -7.223 -4.853 1.00 52.20 N ATOM 168 CA LYS A 725 14.277 -7.491 -5.719 1.00 33.33 C ATOM 169 C LYS A 725 15.413 -6.528 -5.456 1.00 41.41 C ATOM 170 O LYS A 725 16.571 -6.805 -5.791 1.00 32.53 O ATOM 171 CB LYS A 725 13.880 -7.482 -7.199 1.00 51.23 C ATOM 172 CG LYS A 725 13.163 -8.739 -7.651 1.00 25.23 C ATOM 173 CD LYS A 725 11.764 -8.822 -7.097 1.00 20.21 C ATOM 174 CE LYS A 725 11.179 -10.190 -7.294 1.00 13.05 C ATOM 175 NZ LYS A 725 11.183 -10.606 -8.719 1.00 14.35 N ATOM 0 H LYS A 725 12.330 -6.833 -5.327 1.00 52.20 H new ATOM 0 HA LYS A 725 14.627 -8.496 -5.482 1.00 33.33 H new ATOM 0 HB2 LYS A 725 13.238 -6.622 -7.387 1.00 51.23 H new ATOM 0 HB3 LYS A 725 14.776 -7.349 -7.805 1.00 51.23 H new ATOM 0 HG2 LYS A 725 13.123 -8.762 -8.740 1.00 25.23 H new ATOM 0 HG3 LYS A 725 13.731 -9.614 -7.334 1.00 25.23 H new ATOM 0 HD2 LYS A 725 11.776 -8.579 -6.034 1.00 20.21 H new ATOM 0 HD3 LYS A 725 11.132 -8.080 -7.586 1.00 20.21 H new ATOM 0 HE2 LYS A 725 11.745 -10.912 -6.706 1.00 13.05 H new ATOM 0 HE3 LYS A 725 10.156 -10.203 -6.917 1.00 13.05 H new ATOM 0 HZ1 LYS A 725 10.608 -11.465 -8.831 1.00 14.35 H new ATOM 0 HZ2 LYS A 725 10.785 -9.844 -9.304 1.00 14.35 H new ATOM 0 HZ3 LYS A 725 12.159 -10.801 -9.021 1.00 14.35 H new ATOM 189 N GLU A 726 15.089 -5.407 -4.864 1.00 11.31 N ATOM 190 CA GLU A 726 16.065 -4.423 -4.539 1.00 45.35 C ATOM 191 C GLU A 726 16.736 -4.748 -3.181 1.00 71.55 C ATOM 192 O GLU A 726 17.823 -5.336 -3.134 1.00 32.11 O ATOM 193 CB GLU A 726 15.416 -3.027 -4.494 1.00 51.31 C ATOM 194 CG GLU A 726 16.404 -1.883 -4.383 1.00 54.14 C ATOM 195 CD GLU A 726 17.264 -1.756 -5.602 1.00 52.35 C ATOM 196 OE1 GLU A 726 16.851 -1.074 -6.551 1.00 14.53 O ATOM 197 OE2 GLU A 726 18.352 -2.339 -5.627 1.00 43.13 O ATOM 0 H GLU A 726 14.136 -5.159 -4.597 1.00 11.31 H new ATOM 0 HA GLU A 726 16.834 -4.429 -5.312 1.00 45.35 H new ATOM 0 HB2 GLU A 726 14.817 -2.888 -5.394 1.00 51.31 H new ATOM 0 HB3 GLU A 726 14.732 -2.984 -3.646 1.00 51.31 H new ATOM 0 HG2 GLU A 726 15.861 -0.951 -4.225 1.00 54.14 H new ATOM 0 HG3 GLU A 726 17.037 -2.036 -3.509 1.00 54.14 H new ATOM 204 N PHE A 727 16.079 -4.364 -2.100 1.00 74.40 N ATOM 205 CA PHE A 727 16.618 -4.543 -0.759 1.00 52.13 C ATOM 206 C PHE A 727 16.428 -5.964 -0.222 1.00 12.25 C ATOM 207 O PHE A 727 17.369 -6.576 0.268 1.00 43.42 O ATOM 208 CB PHE A 727 16.026 -3.518 0.211 1.00 31.34 C ATOM 209 CG PHE A 727 16.488 -3.693 1.636 1.00 30.20 C ATOM 210 CD1 PHE A 727 17.832 -3.607 1.959 1.00 13.23 C ATOM 211 CD2 PHE A 727 15.579 -3.951 2.645 1.00 11.34 C ATOM 212 CE1 PHE A 727 18.258 -3.771 3.259 1.00 34.24 C ATOM 213 CE2 PHE A 727 15.997 -4.116 3.946 1.00 30.52 C ATOM 214 CZ PHE A 727 17.340 -4.026 4.255 1.00 73.11 C ATOM 0 H PHE A 727 15.161 -3.921 -2.125 1.00 74.40 H new ATOM 0 HA PHE A 727 17.693 -4.378 -0.837 1.00 52.13 H new ATOM 0 HB2 PHE A 727 16.291 -2.516 -0.127 1.00 31.34 H new ATOM 0 HB3 PHE A 727 14.939 -3.588 0.180 1.00 31.34 H new ATOM 0 HD1 PHE A 727 18.555 -3.409 1.182 1.00 13.23 H new ATOM 0 HD2 PHE A 727 14.528 -4.024 2.410 1.00 11.34 H new ATOM 0 HE1 PHE A 727 19.309 -3.700 3.497 1.00 34.24 H new ATOM 0 HE2 PHE A 727 15.275 -4.316 4.724 1.00 30.52 H new ATOM 0 HZ PHE A 727 17.670 -4.155 5.275 1.00 73.11 H new ATOM 224 N ALA A 728 15.200 -6.478 -0.324 1.00 53.22 N ATOM 225 CA ALA A 728 14.815 -7.757 0.332 1.00 4.32 C ATOM 226 C ALA A 728 15.742 -8.898 -0.007 1.00 61.33 C ATOM 227 O ALA A 728 16.039 -9.714 0.833 1.00 1.31 O ATOM 228 CB ALA A 728 13.406 -8.129 0.002 1.00 60.43 C ATOM 0 H ALA A 728 14.446 -6.038 -0.852 1.00 53.22 H new ATOM 0 HA ALA A 728 14.899 -7.581 1.404 1.00 4.32 H new ATOM 0 HB1 ALA A 728 13.152 -9.068 0.495 1.00 60.43 H new ATOM 0 HB2 ALA A 728 12.732 -7.345 0.347 1.00 60.43 H new ATOM 0 HB3 ALA A 728 13.304 -8.247 -1.077 1.00 60.43 H new ATOM 234 N LYS A 729 16.202 -8.945 -1.240 1.00 71.34 N ATOM 235 CA LYS A 729 17.099 -10.019 -1.686 1.00 74.35 C ATOM 236 C LYS A 729 18.361 -10.094 -0.832 1.00 72.53 C ATOM 237 O LYS A 729 18.977 -11.154 -0.715 1.00 23.15 O ATOM 238 CB LYS A 729 17.457 -9.856 -3.160 1.00 75.15 C ATOM 239 CG LYS A 729 16.268 -9.920 -4.149 1.00 64.53 C ATOM 240 CD LYS A 729 15.571 -11.294 -4.166 1.00 53.03 C ATOM 241 CE LYS A 729 14.581 -11.459 -3.013 1.00 0.44 C ATOM 242 NZ LYS A 729 13.905 -12.756 -3.055 1.00 74.45 N ATOM 0 H LYS A 729 15.976 -8.258 -1.959 1.00 71.34 H new ATOM 0 HA LYS A 729 16.561 -10.959 -1.564 1.00 74.35 H new ATOM 0 HB2 LYS A 729 17.962 -8.899 -3.289 1.00 75.15 H new ATOM 0 HB3 LYS A 729 18.173 -10.633 -3.430 1.00 75.15 H new ATOM 0 HG2 LYS A 729 15.540 -9.153 -3.884 1.00 64.53 H new ATOM 0 HG3 LYS A 729 16.625 -9.687 -5.152 1.00 64.53 H new ATOM 0 HD2 LYS A 729 15.046 -11.421 -5.113 1.00 53.03 H new ATOM 0 HD3 LYS A 729 16.323 -12.081 -4.111 1.00 53.03 H new ATOM 0 HE2 LYS A 729 15.108 -11.355 -2.065 1.00 0.44 H new ATOM 0 HE3 LYS A 729 13.839 -10.662 -3.055 1.00 0.44 H new ATOM 0 HZ1 LYS A 729 12.906 -12.619 -3.309 1.00 74.45 H new ATOM 0 HZ2 LYS A 729 14.362 -13.363 -3.765 1.00 74.45 H new ATOM 0 HZ3 LYS A 729 13.965 -13.209 -2.121 1.00 74.45 H new ATOM 256 N PHE A 730 18.724 -8.988 -0.232 1.00 52.25 N ATOM 257 CA PHE A 730 19.875 -8.936 0.626 1.00 24.22 C ATOM 258 C PHE A 730 19.595 -9.586 1.951 1.00 61.11 C ATOM 259 O PHE A 730 20.333 -10.481 2.386 1.00 64.24 O ATOM 260 CB PHE A 730 20.319 -7.509 0.843 1.00 34.21 C ATOM 261 CG PHE A 730 21.033 -6.896 -0.316 1.00 23.21 C ATOM 262 CD1 PHE A 730 20.341 -6.512 -1.444 1.00 34.23 C ATOM 263 CD2 PHE A 730 22.403 -6.701 -0.278 1.00 74.51 C ATOM 264 CE1 PHE A 730 20.998 -5.943 -2.518 1.00 35.03 C ATOM 265 CE2 PHE A 730 23.066 -6.132 -1.346 1.00 22.11 C ATOM 266 CZ PHE A 730 22.361 -5.753 -2.468 1.00 55.12 C ATOM 0 H PHE A 730 18.229 -8.101 -0.326 1.00 52.25 H new ATOM 0 HA PHE A 730 20.676 -9.486 0.131 1.00 24.22 H new ATOM 0 HB2 PHE A 730 19.444 -6.902 1.076 1.00 34.21 H new ATOM 0 HB3 PHE A 730 20.972 -7.474 1.715 1.00 34.21 H new ATOM 0 HD1 PHE A 730 19.272 -6.658 -1.489 1.00 34.23 H new ATOM 0 HD2 PHE A 730 22.960 -6.998 0.598 1.00 74.51 H new ATOM 0 HE1 PHE A 730 20.443 -5.647 -3.396 1.00 35.03 H new ATOM 0 HE2 PHE A 730 24.135 -5.984 -1.303 1.00 22.11 H new ATOM 0 HZ PHE A 730 22.876 -5.308 -3.306 1.00 55.12 H new ATOM 276 N GLU A 731 18.535 -9.147 2.600 1.00 31.23 N ATOM 277 CA GLU A 731 18.180 -9.664 3.900 1.00 33.00 C ATOM 278 C GLU A 731 17.725 -11.102 3.793 1.00 2.40 C ATOM 279 O GLU A 731 17.957 -11.899 4.683 1.00 4.35 O ATOM 280 CB GLU A 731 17.084 -8.809 4.552 1.00 15.35 C ATOM 281 CG GLU A 731 15.764 -8.832 3.814 1.00 22.25 C ATOM 282 CD GLU A 731 14.672 -8.108 4.547 1.00 13.15 C ATOM 283 OE1 GLU A 731 14.141 -8.670 5.527 1.00 40.34 O ATOM 284 OE2 GLU A 731 14.332 -6.983 4.159 1.00 21.22 O ATOM 0 H GLU A 731 17.904 -8.430 2.243 1.00 31.23 H new ATOM 0 HA GLU A 731 19.068 -9.622 4.531 1.00 33.00 H new ATOM 0 HB2 GLU A 731 16.924 -9.158 5.572 1.00 15.35 H new ATOM 0 HB3 GLU A 731 17.433 -7.779 4.619 1.00 15.35 H new ATOM 0 HG2 GLU A 731 15.896 -8.381 2.831 1.00 22.25 H new ATOM 0 HG3 GLU A 731 15.462 -9.867 3.652 1.00 22.25 H new ATOM 291 N GLU A 732 17.098 -11.427 2.673 1.00 33.41 N ATOM 292 CA GLU A 732 16.555 -12.753 2.435 1.00 74.52 C ATOM 293 C GLU A 732 17.622 -13.838 2.445 1.00 60.20 C ATOM 294 O GLU A 732 17.345 -14.980 2.810 1.00 63.33 O ATOM 295 CB GLU A 732 15.695 -12.797 1.160 1.00 23.44 C ATOM 296 CG GLU A 732 14.237 -12.326 1.400 1.00 23.42 C ATOM 297 CD GLU A 732 13.340 -12.413 0.164 1.00 14.53 C ATOM 298 OE1 GLU A 732 13.304 -13.491 -0.499 1.00 0.14 O ATOM 299 OE2 GLU A 732 12.660 -11.412 -0.152 1.00 54.55 O ATOM 0 H GLU A 732 16.952 -10.776 1.902 1.00 33.41 H new ATOM 0 HA GLU A 732 15.896 -12.972 3.275 1.00 74.52 H new ATOM 0 HB2 GLU A 732 16.154 -12.169 0.396 1.00 23.44 H new ATOM 0 HB3 GLU A 732 15.683 -13.815 0.770 1.00 23.44 H new ATOM 0 HG2 GLU A 732 13.799 -12.928 2.196 1.00 23.42 H new ATOM 0 HG3 GLU A 732 14.253 -11.294 1.752 1.00 23.42 H new ATOM 306 N GLU A 733 18.824 -13.492 2.054 1.00 54.33 N ATOM 307 CA GLU A 733 19.910 -14.449 2.083 1.00 33.34 C ATOM 308 C GLU A 733 20.154 -14.953 3.500 1.00 21.14 C ATOM 309 O GLU A 733 20.232 -16.129 3.728 1.00 22.11 O ATOM 310 CB GLU A 733 21.177 -13.860 1.515 1.00 21.54 C ATOM 311 CG GLU A 733 21.063 -13.442 0.079 1.00 32.11 C ATOM 312 CD GLU A 733 22.408 -13.271 -0.575 1.00 54.45 C ATOM 313 OE1 GLU A 733 23.039 -12.209 -0.388 1.00 22.42 O ATOM 314 OE2 GLU A 733 22.859 -14.214 -1.271 1.00 13.20 O ATOM 0 H GLU A 733 19.077 -12.564 1.714 1.00 54.33 H new ATOM 0 HA GLU A 733 19.617 -15.293 1.458 1.00 33.34 H new ATOM 0 HB2 GLU A 733 21.464 -12.995 2.113 1.00 21.54 H new ATOM 0 HB3 GLU A 733 21.979 -14.592 1.607 1.00 21.54 H new ATOM 0 HG2 GLU A 733 20.487 -14.187 -0.469 1.00 32.11 H new ATOM 0 HG3 GLU A 733 20.510 -12.504 0.019 1.00 32.11 H new ATOM 321 N ARG A 734 20.293 -14.043 4.421 1.00 15.40 N ATOM 322 CA ARG A 734 20.460 -14.382 5.822 1.00 63.23 C ATOM 323 C ARG A 734 19.134 -14.838 6.454 1.00 74.30 C ATOM 324 O ARG A 734 19.058 -15.900 7.074 1.00 2.03 O ATOM 325 CB ARG A 734 21.078 -13.186 6.603 1.00 74.41 C ATOM 326 CG ARG A 734 21.252 -13.405 8.120 1.00 71.14 C ATOM 327 CD ARG A 734 19.993 -13.019 8.897 1.00 65.14 C ATOM 328 NE ARG A 734 20.150 -13.216 10.345 1.00 22.02 N ATOM 329 CZ ARG A 734 19.540 -12.466 11.289 1.00 63.31 C ATOM 330 NH1 ARG A 734 18.747 -11.449 10.931 1.00 22.12 N ATOM 331 NH2 ARG A 734 19.722 -12.741 12.583 1.00 53.25 N ATOM 0 H ARG A 734 20.295 -13.041 4.231 1.00 15.40 H new ATOM 0 HA ARG A 734 21.151 -15.223 5.885 1.00 63.23 H new ATOM 0 HB2 ARG A 734 22.053 -12.958 6.172 1.00 74.41 H new ATOM 0 HB3 ARG A 734 20.448 -12.310 6.450 1.00 74.41 H new ATOM 0 HG2 ARG A 734 21.491 -14.451 8.311 1.00 71.14 H new ATOM 0 HG3 ARG A 734 22.096 -12.815 8.478 1.00 71.14 H new ATOM 0 HD2 ARG A 734 19.752 -11.975 8.699 1.00 65.14 H new ATOM 0 HD3 ARG A 734 19.152 -13.614 8.541 1.00 65.14 H new ATOM 0 HE ARG A 734 20.761 -13.970 10.659 1.00 22.02 H new ATOM 0 HH11 ARG A 734 18.602 -11.239 9.944 1.00 22.12 H new ATOM 0 HH12 ARG A 734 18.288 -10.884 11.646 1.00 22.12 H new ATOM 0 HH21 ARG A 734 20.322 -13.518 12.860 1.00 53.25 H new ATOM 0 HH22 ARG A 734 19.261 -12.174 13.295 1.00 53.25 H new ATOM 345 N ALA A 735 18.106 -14.035 6.272 1.00 24.34 N ATOM 346 CA ALA A 735 16.835 -14.209 6.985 1.00 34.11 C ATOM 347 C ALA A 735 16.018 -15.349 6.421 1.00 34.01 C ATOM 348 O ALA A 735 15.739 -16.336 7.117 1.00 24.44 O ATOM 349 CB ALA A 735 16.034 -12.910 6.959 1.00 24.24 C ATOM 0 H ALA A 735 18.117 -13.242 5.630 1.00 24.34 H new ATOM 0 HA ALA A 735 17.070 -14.463 8.019 1.00 34.11 H new ATOM 0 HB1 ALA A 735 15.093 -13.052 7.491 1.00 24.24 H new ATOM 0 HB2 ALA A 735 16.608 -12.119 7.441 1.00 24.24 H new ATOM 0 HB3 ALA A 735 15.828 -12.630 5.926 1.00 24.24 H new ATOM 355 N ARG A 736 15.651 -15.235 5.154 1.00 55.24 N ATOM 356 CA ARG A 736 14.796 -16.231 4.507 1.00 13.35 C ATOM 357 C ARG A 736 15.485 -17.598 4.472 1.00 15.44 C ATOM 358 O ARG A 736 14.847 -18.610 4.280 1.00 74.52 O ATOM 359 CB ARG A 736 14.437 -15.794 3.077 1.00 70.41 C ATOM 360 CG ARG A 736 13.280 -16.562 2.462 1.00 0.52 C ATOM 361 CD ARG A 736 13.241 -16.397 0.957 1.00 54.44 C ATOM 362 NE ARG A 736 14.324 -17.156 0.288 1.00 12.32 N ATOM 363 CZ ARG A 736 14.862 -16.836 -0.896 1.00 71.41 C ATOM 364 NH1 ARG A 736 14.513 -15.711 -1.501 1.00 23.20 N ATOM 365 NH2 ARG A 736 15.780 -17.627 -1.449 1.00 13.03 N ATOM 0 H ARG A 736 15.930 -14.463 4.548 1.00 55.24 H new ATOM 0 HA ARG A 736 13.880 -16.313 5.091 1.00 13.35 H new ATOM 0 HB2 ARG A 736 14.190 -14.732 3.085 1.00 70.41 H new ATOM 0 HB3 ARG A 736 15.315 -15.912 2.442 1.00 70.41 H new ATOM 0 HG2 ARG A 736 13.371 -17.619 2.711 1.00 0.52 H new ATOM 0 HG3 ARG A 736 12.341 -16.213 2.892 1.00 0.52 H new ATOM 0 HD2 ARG A 736 12.275 -16.734 0.580 1.00 54.44 H new ATOM 0 HD3 ARG A 736 13.330 -15.340 0.706 1.00 54.44 H new ATOM 0 HE ARG A 736 14.686 -17.982 0.764 1.00 12.32 H new ATOM 0 HH11 ARG A 736 13.834 -15.087 -1.065 1.00 23.20 H new ATOM 0 HH12 ARG A 736 14.923 -15.468 -2.403 1.00 23.20 H new ATOM 0 HH21 ARG A 736 16.075 -18.478 -0.971 1.00 13.03 H new ATOM 0 HH22 ARG A 736 16.188 -17.381 -2.351 1.00 13.03 H new ATOM 379 N ALA A 737 16.796 -17.606 4.671 1.00 4.43 N ATOM 380 CA ALA A 737 17.553 -18.852 4.672 1.00 22.03 C ATOM 381 C ALA A 737 17.122 -19.756 5.800 1.00 43.43 C ATOM 382 O ALA A 737 17.271 -20.960 5.720 1.00 43.13 O ATOM 383 CB ALA A 737 19.017 -18.577 4.780 1.00 31.53 C ATOM 0 H ALA A 737 17.356 -16.769 4.833 1.00 4.43 H new ATOM 0 HA ALA A 737 17.351 -19.358 3.728 1.00 22.03 H new ATOM 0 HB1 ALA A 737 19.565 -19.519 4.779 1.00 31.53 H new ATOM 0 HB2 ALA A 737 19.337 -17.970 3.933 1.00 31.53 H new ATOM 0 HB3 ALA A 737 19.219 -18.041 5.707 1.00 31.53 H new ATOM 389 N LYS A 738 16.598 -19.172 6.850 1.00 41.20 N ATOM 390 CA LYS A 738 16.200 -19.932 8.002 1.00 30.22 C ATOM 391 C LYS A 738 14.721 -19.796 8.273 1.00 13.02 C ATOM 392 O LYS A 738 14.139 -20.600 8.985 1.00 61.22 O ATOM 393 CB LYS A 738 17.003 -19.491 9.220 1.00 1.02 C ATOM 394 CG LYS A 738 18.491 -19.598 9.025 1.00 20.01 C ATOM 395 CD LYS A 738 19.246 -19.163 10.242 1.00 44.43 C ATOM 396 CE LYS A 738 20.731 -19.289 10.023 1.00 15.42 C ATOM 397 NZ LYS A 738 21.498 -18.841 11.190 1.00 73.41 N ATOM 0 H LYS A 738 16.438 -18.168 6.927 1.00 41.20 H new ATOM 0 HA LYS A 738 16.403 -20.983 7.798 1.00 30.22 H new ATOM 0 HB2 LYS A 738 16.749 -18.458 9.459 1.00 1.02 H new ATOM 0 HB3 LYS A 738 16.712 -20.098 10.077 1.00 1.02 H new ATOM 0 HG2 LYS A 738 18.752 -20.629 8.785 1.00 20.01 H new ATOM 0 HG3 LYS A 738 18.791 -18.986 8.174 1.00 20.01 H new ATOM 0 HD2 LYS A 738 18.995 -18.129 10.481 1.00 44.43 H new ATOM 0 HD3 LYS A 738 18.947 -19.769 11.097 1.00 44.43 H new ATOM 0 HE2 LYS A 738 20.978 -20.328 9.803 1.00 15.42 H new ATOM 0 HE3 LYS A 738 21.020 -18.701 9.152 1.00 15.42 H new ATOM 0 HZ1 LYS A 738 22.515 -18.944 10.998 1.00 73.41 H new ATOM 0 HZ2 LYS A 738 21.282 -17.842 11.385 1.00 73.41 H new ATOM 0 HZ3 LYS A 738 21.242 -19.418 12.016 1.00 73.41 H new ATOM 411 N TRP A 739 14.112 -18.781 7.700 1.00 40.41 N ATOM 412 CA TRP A 739 12.729 -18.483 7.996 1.00 40.23 C ATOM 413 C TRP A 739 11.892 -18.374 6.735 1.00 42.14 C ATOM 414 O TRP A 739 10.872 -17.685 6.711 1.00 32.33 O ATOM 415 CB TRP A 739 12.635 -17.198 8.830 1.00 51.54 C ATOM 416 CG TRP A 739 13.424 -17.276 10.106 1.00 22.44 C ATOM 417 CD1 TRP A 739 14.771 -17.093 10.248 1.00 3.13 C ATOM 418 CD2 TRP A 739 12.921 -17.564 11.409 1.00 3.04 C ATOM 419 NE1 TRP A 739 15.138 -17.275 11.546 1.00 52.31 N ATOM 420 CE2 TRP A 739 14.022 -17.552 12.290 1.00 11.42 C ATOM 421 CE3 TRP A 739 11.649 -17.833 11.922 1.00 72.34 C ATOM 422 CZ2 TRP A 739 13.889 -17.802 13.652 1.00 63.14 C ATOM 423 CZ3 TRP A 739 11.517 -18.077 13.275 1.00 12.34 C ATOM 424 CH2 TRP A 739 12.630 -18.059 14.126 1.00 4.32 C ATOM 0 H TRP A 739 14.551 -18.151 7.029 1.00 40.41 H new ATOM 0 HA TRP A 739 12.323 -19.312 8.577 1.00 40.23 H new ATOM 0 HB2 TRP A 739 12.994 -16.357 8.236 1.00 51.54 H new ATOM 0 HB3 TRP A 739 11.590 -16.998 9.066 1.00 51.54 H new ATOM 0 HD1 TRP A 739 15.448 -16.840 9.445 1.00 3.13 H new ATOM 0 HE1 TRP A 739 16.090 -17.215 11.906 1.00 52.31 H new ATOM 0 HE3 TRP A 739 10.786 -17.850 11.273 1.00 72.34 H new ATOM 0 HZ2 TRP A 739 14.745 -17.794 14.310 1.00 63.14 H new ATOM 0 HZ3 TRP A 739 10.539 -18.285 13.684 1.00 12.34 H new ATOM 0 HH2 TRP A 739 12.492 -18.252 15.180 1.00 4.32 H new ATOM 435 N ASP A 740 12.293 -19.074 5.708 1.00 10.21 N ATOM 436 CA ASP A 740 11.530 -19.101 4.452 1.00 65.15 C ATOM 437 C ASP A 740 10.167 -19.713 4.682 1.00 12.45 C ATOM 438 O ASP A 740 9.164 -19.212 4.203 1.00 34.04 O ATOM 439 CB ASP A 740 12.298 -19.879 3.346 1.00 4.15 C ATOM 440 CG ASP A 740 12.566 -21.344 3.689 1.00 55.22 C ATOM 441 OD1 ASP A 740 12.845 -21.653 4.880 1.00 53.12 O ATOM 442 OD2 ASP A 740 12.522 -22.186 2.767 1.00 44.13 O ATOM 0 H ASP A 740 13.142 -19.639 5.699 1.00 10.21 H new ATOM 0 HA ASP A 740 11.401 -18.074 4.110 1.00 65.15 H new ATOM 0 HB2 ASP A 740 11.726 -19.832 2.419 1.00 4.15 H new ATOM 0 HB3 ASP A 740 13.249 -19.380 3.159 1.00 4.15 H new ATOM 447 N THR A 741 10.141 -20.758 5.455 1.00 44.44 N ATOM 448 CA THR A 741 8.919 -21.448 5.782 1.00 72.10 C ATOM 449 C THR A 741 7.967 -20.550 6.632 1.00 30.42 C ATOM 450 O THR A 741 6.756 -20.762 6.660 1.00 52.54 O ATOM 451 CB THR A 741 9.218 -22.786 6.541 1.00 70.21 C ATOM 452 OG1 THR A 741 7.999 -23.484 6.819 1.00 3.20 O ATOM 453 CG2 THR A 741 9.965 -22.519 7.846 1.00 74.04 C ATOM 0 H THR A 741 10.974 -21.163 5.883 1.00 44.44 H new ATOM 0 HA THR A 741 8.417 -21.683 4.843 1.00 72.10 H new ATOM 0 HB THR A 741 9.847 -23.402 5.899 1.00 70.21 H new ATOM 0 HG1 THR A 741 8.200 -24.318 7.292 1.00 3.20 H new ATOM 0 HG21 THR A 741 10.160 -23.464 8.353 1.00 74.04 H new ATOM 0 HG22 THR A 741 10.910 -22.022 7.629 1.00 74.04 H new ATOM 0 HG23 THR A 741 9.358 -21.881 8.488 1.00 74.04 H new ATOM 461 N ALA A 742 8.530 -19.553 7.290 1.00 23.31 N ATOM 462 CA ALA A 742 7.766 -18.713 8.191 1.00 72.15 C ATOM 463 C ALA A 742 7.174 -17.486 7.479 1.00 55.21 C ATOM 464 O ALA A 742 6.199 -16.914 7.939 1.00 15.42 O ATOM 465 CB ALA A 742 8.631 -18.279 9.363 1.00 70.02 C ATOM 0 H ALA A 742 9.517 -19.306 7.216 1.00 23.31 H new ATOM 0 HA ALA A 742 6.929 -19.306 8.560 1.00 72.15 H new ATOM 0 HB1 ALA A 742 8.046 -17.649 10.033 1.00 70.02 H new ATOM 0 HB2 ALA A 742 8.979 -19.159 9.904 1.00 70.02 H new ATOM 0 HB3 ALA A 742 9.489 -17.718 8.994 1.00 70.02 H new ATOM 471 N ASN A 743 7.759 -17.098 6.369 1.00 32.21 N ATOM 472 CA ASN A 743 7.329 -15.859 5.679 1.00 3.42 C ATOM 473 C ASN A 743 6.694 -16.155 4.359 1.00 50.15 C ATOM 474 O ASN A 743 5.757 -15.472 3.940 1.00 22.55 O ATOM 475 CB ASN A 743 8.520 -14.913 5.469 1.00 63.00 C ATOM 476 CG ASN A 743 9.122 -14.431 6.761 1.00 71.31 C ATOM 477 OD1 ASN A 743 8.758 -13.372 7.281 1.00 42.12 O ATOM 478 ND2 ASN A 743 10.026 -15.189 7.285 1.00 32.10 N ATOM 0 H ASN A 743 8.523 -17.598 5.915 1.00 32.21 H new ATOM 0 HA ASN A 743 6.590 -15.377 6.319 1.00 3.42 H new ATOM 0 HB2 ASN A 743 9.286 -15.425 4.886 1.00 63.00 H new ATOM 0 HB3 ASN A 743 8.195 -14.053 4.883 1.00 63.00 H new ATOM 0 HD21 ASN A 743 10.470 -14.921 8.163 1.00 32.10 H new ATOM 0 HD22 ASN A 743 10.296 -16.056 6.821 1.00 32.10 H new ATOM 485 N ASN A 744 7.182 -17.158 3.712 1.00 70.40 N ATOM 486 CA ASN A 744 6.735 -17.497 2.397 1.00 44.21 C ATOM 487 C ASN A 744 5.482 -18.344 2.443 1.00 40.33 C ATOM 488 O ASN A 744 5.205 -18.993 3.453 1.00 45.45 O ATOM 489 CB ASN A 744 7.838 -18.209 1.636 1.00 2.33 C ATOM 490 CG ASN A 744 8.944 -17.276 1.200 1.00 21.32 C ATOM 491 OD1 ASN A 744 9.939 -17.099 1.897 1.00 60.41 O ATOM 492 ND2 ASN A 744 8.773 -16.669 0.056 1.00 1.42 N ATOM 0 H ASN A 744 7.908 -17.773 4.080 1.00 70.40 H new ATOM 0 HA ASN A 744 6.488 -16.573 1.874 1.00 44.21 H new ATOM 0 HB2 ASN A 744 8.258 -18.995 2.264 1.00 2.33 H new ATOM 0 HB3 ASN A 744 7.412 -18.696 0.759 1.00 2.33 H new ATOM 0 HD21 ASN A 744 9.481 -16.020 -0.288 1.00 1.42 H new ATOM 0 HD22 ASN A 744 7.931 -16.844 -0.493 1.00 1.42 H new ATOM 499 N PRO A 745 4.689 -18.343 1.341 1.00 13.42 N ATOM 500 CA PRO A 745 3.433 -19.091 1.261 1.00 71.11 C ATOM 501 C PRO A 745 3.630 -20.592 1.410 1.00 50.13 C ATOM 502 O PRO A 745 3.307 -21.171 2.442 1.00 22.11 O ATOM 503 CB PRO A 745 2.902 -18.749 -0.153 1.00 53.54 C ATOM 504 CG PRO A 745 4.109 -18.293 -0.901 1.00 33.44 C ATOM 505 CD PRO A 745 4.957 -17.593 0.097 1.00 53.23 C ATOM 0 HA PRO A 745 2.750 -18.821 2.067 1.00 71.11 H new ATOM 0 HB2 PRO A 745 2.445 -19.618 -0.627 1.00 53.54 H new ATOM 0 HB3 PRO A 745 2.141 -17.970 -0.114 1.00 53.54 H new ATOM 0 HG2 PRO A 745 4.639 -19.137 -1.342 1.00 33.44 H new ATOM 0 HG3 PRO A 745 3.835 -17.626 -1.719 1.00 33.44 H new ATOM 0 HD2 PRO A 745 6.012 -17.626 -0.175 1.00 53.23 H new ATOM 0 HD3 PRO A 745 4.685 -16.542 0.192 1.00 53.23 H new ATOM 513 N LEU A 746 4.142 -21.198 0.397 1.00 35.23 N ATOM 514 CA LEU A 746 4.319 -22.619 0.381 1.00 14.31 C ATOM 515 C LEU A 746 5.705 -22.998 0.817 1.00 4.15 C ATOM 516 O LEU A 746 5.896 -23.956 1.573 1.00 12.24 O ATOM 517 CB LEU A 746 4.026 -23.158 -1.011 1.00 3.15 C ATOM 518 CG LEU A 746 4.360 -24.636 -1.269 1.00 62.10 C ATOM 519 CD1 LEU A 746 3.529 -25.540 -0.375 1.00 52.04 C ATOM 520 CD2 LEU A 746 4.140 -24.987 -2.733 1.00 31.20 C ATOM 0 H LEU A 746 4.453 -20.725 -0.451 1.00 35.23 H new ATOM 0 HA LEU A 746 3.619 -23.064 1.089 1.00 14.31 H new ATOM 0 HB2 LEU A 746 2.966 -23.009 -1.216 1.00 3.15 H new ATOM 0 HB3 LEU A 746 4.578 -22.555 -1.732 1.00 3.15 H new ATOM 0 HG LEU A 746 5.412 -24.793 -1.031 1.00 62.10 H new ATOM 0 HD11 LEU A 746 3.782 -26.581 -0.575 1.00 52.04 H new ATOM 0 HD12 LEU A 746 3.738 -25.310 0.670 1.00 52.04 H new ATOM 0 HD13 LEU A 746 2.470 -25.379 -0.578 1.00 52.04 H new ATOM 0 HD21 LEU A 746 4.382 -26.037 -2.896 1.00 31.20 H new ATOM 0 HD22 LEU A 746 3.097 -24.810 -2.997 1.00 31.20 H new ATOM 0 HD23 LEU A 746 4.783 -24.366 -3.357 1.00 31.20 H new ATOM 556 N LYS A 748 8.776 -21.012 -0.989 1.00 62.33 N ATOM 557 CA LYS A 748 9.501 -19.924 -1.530 1.00 10.35 C ATOM 558 C LYS A 748 8.523 -18.947 -2.153 1.00 44.21 C ATOM 559 O LYS A 748 7.315 -19.175 -2.119 1.00 33.11 O ATOM 560 CB LYS A 748 10.436 -20.444 -2.618 1.00 35.10 C ATOM 561 CG LYS A 748 11.541 -21.385 -2.154 1.00 61.42 C ATOM 562 CD LYS A 748 12.361 -20.813 -1.001 1.00 31.51 C ATOM 563 CE LYS A 748 13.496 -21.761 -0.641 1.00 43.34 C ATOM 564 NZ LYS A 748 14.060 -21.494 0.686 1.00 74.14 N ATOM 0 HA LYS A 748 10.077 -19.432 -0.746 1.00 10.35 H new ATOM 0 HB2 LYS A 748 9.837 -20.961 -3.368 1.00 35.10 H new ATOM 0 HB3 LYS A 748 10.897 -19.589 -3.112 1.00 35.10 H new ATOM 0 HG2 LYS A 748 11.099 -22.332 -1.844 1.00 61.42 H new ATOM 0 HG3 LYS A 748 12.203 -21.601 -2.992 1.00 61.42 H new ATOM 0 HD2 LYS A 748 12.765 -19.840 -1.280 1.00 31.51 H new ATOM 0 HD3 LYS A 748 11.721 -20.655 -0.133 1.00 31.51 H new ATOM 0 HE2 LYS A 748 13.131 -22.787 -0.676 1.00 43.34 H new ATOM 0 HE3 LYS A 748 14.284 -21.678 -1.389 1.00 43.34 H new ATOM 0 HZ1 LYS A 748 14.965 -21.996 0.786 1.00 74.14 H new ATOM 0 HZ2 LYS A 748 14.217 -20.472 0.797 1.00 74.14 H new ATOM 0 HZ3 LYS A 748 13.398 -21.824 1.417 1.00 74.14 H new ATOM 578 N GLU A 749 9.026 -17.870 -2.696 1.00 31.32 N ATOM 579 CA GLU A 749 8.204 -16.958 -3.467 1.00 1.40 C ATOM 580 C GLU A 749 7.887 -17.574 -4.791 1.00 35.53 C ATOM 581 O GLU A 749 6.733 -17.648 -5.202 1.00 61.35 O ATOM 582 CB GLU A 749 8.899 -15.626 -3.661 1.00 55.14 C ATOM 583 CG GLU A 749 8.258 -14.747 -4.719 1.00 61.23 C ATOM 584 CD GLU A 749 8.901 -13.407 -4.807 1.00 45.33 C ATOM 585 OE1 GLU A 749 10.061 -13.332 -5.255 1.00 53.05 O ATOM 586 OE2 GLU A 749 8.257 -12.415 -4.430 1.00 31.15 O ATOM 0 H GLU A 749 10.006 -17.597 -2.621 1.00 31.32 H new ATOM 0 HA GLU A 749 7.280 -16.774 -2.919 1.00 1.40 H new ATOM 0 HB2 GLU A 749 8.906 -15.089 -2.712 1.00 55.14 H new ATOM 0 HB3 GLU A 749 9.939 -15.806 -3.933 1.00 55.14 H new ATOM 0 HG2 GLU A 749 8.323 -15.243 -5.688 1.00 61.23 H new ATOM 0 HG3 GLU A 749 7.199 -14.625 -4.493 1.00 61.23 H new