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+ -170:sc= -0.192 (180deg=-0.714!) USER MOD Single : A 729 LYS NZ :NH3+ 169:sc= -0.0158 (180deg=-0.156) 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= 0.579 K(o=0.58,f=-0.03) USER MOD Single : A 744 ASN : amide:sc= -0.757 K(o=-0.76,f=-2.4) USER MOD Single : A 748 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 723 9.359 -4.539 -5.200 1.00 41.53 N ATOM 132 CA ASP A 723 9.937 -3.810 -4.057 1.00 1.23 C ATOM 133 C ASP A 723 10.789 -4.730 -3.238 1.00 42.40 C ATOM 134 O ASP A 723 11.700 -4.299 -2.536 1.00 61.41 O ATOM 135 CB ASP A 723 8.828 -3.202 -3.169 1.00 34.11 C ATOM 136 CG ASP A 723 8.097 -2.056 -3.826 1.00 61.12 C ATOM 137 OD1 ASP A 723 8.655 -0.949 -3.889 1.00 42.24 O ATOM 138 OD2 ASP A 723 6.958 -2.247 -4.273 1.00 74.43 O ATOM 0 HA ASP A 723 10.550 -2.999 -4.449 1.00 1.23 H new ATOM 0 HB2 ASP A 723 8.111 -3.981 -2.911 1.00 34.11 H new ATOM 0 HB3 ASP A 723 9.270 -2.854 -2.235 1.00 34.11 H new ATOM 143 N ARG A 724 10.503 -5.998 -3.343 1.00 53.52 N ATOM 144 CA ARG A 724 11.227 -7.024 -2.649 1.00 40.31 C ATOM 145 C ARG A 724 12.649 -7.115 -3.156 1.00 72.54 C ATOM 146 O ARG A 724 13.557 -7.471 -2.417 1.00 40.14 O ATOM 147 CB ARG A 724 10.516 -8.367 -2.809 1.00 54.12 C ATOM 148 CG ARG A 724 11.062 -9.457 -1.941 1.00 50.41 C ATOM 149 CD ARG A 724 10.155 -10.647 -1.926 1.00 3.03 C ATOM 150 NE ARG A 724 10.526 -11.582 -0.888 1.00 43.30 N ATOM 151 CZ ARG A 724 9.768 -12.584 -0.472 1.00 4.11 C ATOM 152 NH1 ARG A 724 8.599 -12.833 -1.067 1.00 71.25 N ATOM 153 NH2 ARG A 724 10.180 -13.351 0.521 1.00 13.22 N ATOM 0 H ARG A 724 9.745 -6.353 -3.925 1.00 53.52 H new ATOM 0 HA ARG A 724 11.261 -6.767 -1.590 1.00 40.31 H new ATOM 0 HB2 ARG A 724 9.458 -8.234 -2.584 1.00 54.12 H new ATOM 0 HB3 ARG A 724 10.584 -8.679 -3.851 1.00 54.12 H new ATOM 0 HG2 ARG A 724 12.047 -9.753 -2.302 1.00 50.41 H new ATOM 0 HG3 ARG A 724 11.193 -9.084 -0.925 1.00 50.41 H new ATOM 0 HD2 ARG A 724 9.127 -10.320 -1.772 1.00 3.03 H new ATOM 0 HD3 ARG A 724 10.190 -11.145 -2.895 1.00 3.03 H new ATOM 0 HE ARG A 724 11.437 -11.461 -0.445 1.00 43.30 H new ATOM 0 HH11 ARG A 724 8.288 -12.250 -1.844 1.00 71.25 H new ATOM 0 HH12 ARG A 724 8.017 -13.606 -0.744 1.00 71.25 H new ATOM 0 HH21 ARG A 724 11.080 -13.170 0.965 1.00 13.22 H new ATOM 0 HH22 ARG A 724 9.598 -14.124 0.844 1.00 13.22 H new ATOM 167 N LYS A 725 12.842 -6.765 -4.423 1.00 44.32 N ATOM 168 CA LYS A 725 14.173 -6.769 -5.023 1.00 14.14 C ATOM 169 C LYS A 725 15.046 -5.702 -4.379 1.00 24.42 C ATOM 170 O LYS A 725 16.271 -5.776 -4.426 1.00 2.24 O ATOM 171 CB LYS A 725 14.094 -6.511 -6.548 1.00 4.15 C ATOM 172 CG LYS A 725 13.296 -7.546 -7.370 1.00 11.21 C ATOM 173 CD LYS A 725 13.952 -8.929 -7.363 1.00 62.42 C ATOM 174 CE LYS A 725 13.498 -9.761 -6.180 1.00 55.14 C ATOM 175 NZ LYS A 725 12.055 -10.083 -6.261 1.00 21.11 N ATOM 0 H LYS A 725 12.095 -6.475 -5.054 1.00 44.32 H new ATOM 0 HA LYS A 725 14.612 -7.752 -4.853 1.00 14.14 H new ATOM 0 HB2 LYS A 725 13.649 -5.529 -6.707 1.00 4.15 H new ATOM 0 HB3 LYS A 725 15.109 -6.469 -6.942 1.00 4.15 H new ATOM 0 HG2 LYS A 725 12.286 -7.624 -6.968 1.00 11.21 H new ATOM 0 HG3 LYS A 725 13.204 -7.196 -8.398 1.00 11.21 H new ATOM 0 HD2 LYS A 725 13.710 -9.451 -8.289 1.00 62.42 H new ATOM 0 HD3 LYS A 725 15.036 -8.817 -7.334 1.00 62.42 H new ATOM 0 HE2 LYS A 725 14.076 -10.685 -6.141 1.00 55.14 H new ATOM 0 HE3 LYS A 725 13.699 -9.220 -5.255 1.00 55.14 H new ATOM 0 HZ1 LYS A 725 11.742 -10.503 -5.362 1.00 21.11 H new ATOM 0 HZ2 LYS A 725 11.515 -9.213 -6.443 1.00 21.11 H new ATOM 0 HZ3 LYS A 725 11.893 -10.759 -7.034 1.00 21.11 H new ATOM 189 N GLU A 726 14.412 -4.721 -3.786 1.00 1.24 N ATOM 190 CA GLU A 726 15.114 -3.636 -3.202 1.00 71.10 C ATOM 191 C GLU A 726 15.056 -3.695 -1.676 1.00 71.35 C ATOM 192 O GLU A 726 16.031 -4.063 -1.031 1.00 24.01 O ATOM 193 CB GLU A 726 14.560 -2.305 -3.716 1.00 10.41 C ATOM 194 CG GLU A 726 15.326 -1.088 -3.236 1.00 21.53 C ATOM 195 CD GLU A 726 14.781 0.192 -3.801 1.00 53.13 C ATOM 196 OE1 GLU A 726 15.129 0.533 -4.948 1.00 24.52 O ATOM 197 OE2 GLU A 726 14.006 0.874 -3.101 1.00 0.31 O ATOM 0 H GLU A 726 13.397 -4.664 -3.701 1.00 1.24 H new ATOM 0 HA GLU A 726 16.161 -3.713 -3.496 1.00 71.10 H new ATOM 0 HB2 GLU A 726 14.566 -2.318 -4.806 1.00 10.41 H new ATOM 0 HB3 GLU A 726 13.520 -2.212 -3.404 1.00 10.41 H new ATOM 0 HG2 GLU A 726 15.290 -1.046 -2.147 1.00 21.53 H new ATOM 0 HG3 GLU A 726 16.374 -1.188 -3.517 1.00 21.53 H new ATOM 204 N PHE A 727 13.897 -3.371 -1.113 1.00 63.23 N ATOM 205 CA PHE A 727 13.763 -3.228 0.330 1.00 43.22 C ATOM 206 C PHE A 727 13.687 -4.558 1.050 1.00 45.53 C ATOM 207 O PHE A 727 14.455 -4.804 1.965 1.00 53.32 O ATOM 208 CB PHE A 727 12.560 -2.343 0.699 1.00 0.41 C ATOM 209 CG PHE A 727 12.275 -2.290 2.190 1.00 64.43 C ATOM 210 CD1 PHE A 727 13.287 -1.999 3.100 1.00 33.21 C ATOM 211 CD2 PHE A 727 11.007 -2.545 2.672 1.00 42.32 C ATOM 212 CE1 PHE A 727 13.030 -1.964 4.450 1.00 33.20 C ATOM 213 CE2 PHE A 727 10.748 -2.512 4.025 1.00 31.20 C ATOM 214 CZ PHE A 727 11.759 -2.219 4.914 1.00 3.22 C ATOM 0 H PHE A 727 13.037 -3.203 -1.635 1.00 63.23 H new ATOM 0 HA PHE A 727 14.674 -2.734 0.669 1.00 43.22 H new ATOM 0 HB2 PHE A 727 12.740 -1.331 0.336 1.00 0.41 H new ATOM 0 HB3 PHE A 727 11.675 -2.714 0.182 1.00 0.41 H new ATOM 0 HD1 PHE A 727 14.286 -1.798 2.741 1.00 33.21 H new ATOM 0 HD2 PHE A 727 10.209 -2.773 1.981 1.00 42.32 H new ATOM 0 HE1 PHE A 727 13.824 -1.737 5.146 1.00 33.20 H new ATOM 0 HE2 PHE A 727 9.752 -2.716 4.389 1.00 31.20 H new ATOM 0 HZ PHE A 727 11.555 -2.189 5.974 1.00 3.22 H new ATOM 224 N ALA A 728 12.759 -5.405 0.647 1.00 74.52 N ATOM 225 CA ALA A 728 12.550 -6.681 1.338 1.00 63.33 C ATOM 226 C ALA A 728 13.812 -7.497 1.405 1.00 75.51 C ATOM 227 O ALA A 728 14.128 -8.053 2.435 1.00 72.35 O ATOM 228 CB ALA A 728 11.448 -7.466 0.708 1.00 74.12 C ATOM 0 H ALA A 728 12.139 -5.243 -0.147 1.00 74.52 H new ATOM 0 HA ALA A 728 12.257 -6.442 2.360 1.00 63.33 H new ATOM 0 HB1 ALA A 728 11.319 -8.406 1.244 1.00 74.12 H new ATOM 0 HB2 ALA A 728 10.522 -6.893 0.752 1.00 74.12 H new ATOM 0 HB3 ALA A 728 11.698 -7.673 -0.333 1.00 74.12 H new ATOM 234 N LYS A 729 14.556 -7.546 0.297 1.00 34.31 N ATOM 235 CA LYS A 729 15.809 -8.288 0.257 1.00 12.23 C ATOM 236 C LYS A 729 16.763 -7.869 1.397 1.00 31.33 C ATOM 237 O LYS A 729 17.531 -8.670 1.875 1.00 71.43 O ATOM 238 CB LYS A 729 16.492 -8.153 -1.122 1.00 64.11 C ATOM 239 CG LYS A 729 17.846 -8.881 -1.244 1.00 51.35 C ATOM 240 CD LYS A 729 17.733 -10.382 -0.907 1.00 33.40 C ATOM 241 CE LYS A 729 16.823 -11.123 -1.882 1.00 14.53 C ATOM 242 NZ LYS A 729 17.317 -11.049 -3.269 1.00 52.13 N ATOM 0 H LYS A 729 14.310 -7.082 -0.577 1.00 34.31 H new ATOM 0 HA LYS A 729 15.567 -9.340 0.411 1.00 12.23 H new ATOM 0 HB2 LYS A 729 15.817 -8.539 -1.886 1.00 64.11 H new ATOM 0 HB3 LYS A 729 16.643 -7.095 -1.335 1.00 64.11 H new ATOM 0 HG2 LYS A 729 18.228 -8.766 -2.258 1.00 51.35 H new ATOM 0 HG3 LYS A 729 18.569 -8.414 -0.576 1.00 51.35 H new ATOM 0 HD2 LYS A 729 18.725 -10.833 -0.924 1.00 33.40 H new ATOM 0 HD3 LYS A 729 17.348 -10.497 0.106 1.00 33.40 H new ATOM 0 HE2 LYS A 729 16.745 -12.168 -1.581 1.00 14.53 H new ATOM 0 HE3 LYS A 729 15.819 -10.701 -1.832 1.00 14.53 H new ATOM 0 HZ1 LYS A 729 16.781 -11.712 -3.864 1.00 52.13 H new ATOM 0 HZ2 LYS A 729 17.193 -10.082 -3.631 1.00 52.13 H new ATOM 0 HZ3 LYS A 729 18.326 -11.301 -3.292 1.00 52.13 H new ATOM 256 N PHE A 730 16.667 -6.617 1.834 1.00 11.23 N ATOM 257 CA PHE A 730 17.502 -6.123 2.926 1.00 72.53 C ATOM 258 C PHE A 730 17.245 -6.893 4.195 1.00 63.30 C ATOM 259 O PHE A 730 18.160 -7.488 4.771 1.00 3.13 O ATOM 260 CB PHE A 730 17.262 -4.648 3.172 1.00 61.12 C ATOM 261 CG PHE A 730 17.762 -3.754 2.094 1.00 72.44 C ATOM 262 CD1 PHE A 730 18.972 -4.000 1.486 1.00 43.40 C ATOM 263 CD2 PHE A 730 17.020 -2.665 1.687 1.00 62.33 C ATOM 264 CE1 PHE A 730 19.440 -3.173 0.487 1.00 23.42 C ATOM 265 CE2 PHE A 730 17.479 -1.832 0.688 1.00 32.12 C ATOM 266 CZ PHE A 730 18.692 -2.088 0.087 1.00 1.22 C ATOM 0 H PHE A 730 16.021 -5.927 1.450 1.00 11.23 H new ATOM 0 HA PHE A 730 18.541 -6.267 2.629 1.00 72.53 H new ATOM 0 HB2 PHE A 730 16.192 -4.483 3.297 1.00 61.12 H new ATOM 0 HB3 PHE A 730 17.739 -4.367 4.111 1.00 61.12 H new ATOM 0 HD1 PHE A 730 19.562 -4.850 1.795 1.00 43.40 H new ATOM 0 HD2 PHE A 730 16.069 -2.462 2.156 1.00 62.33 H new ATOM 0 HE1 PHE A 730 20.392 -3.376 0.019 1.00 23.42 H new ATOM 0 HE2 PHE A 730 16.889 -0.982 0.378 1.00 32.12 H new ATOM 0 HZ PHE A 730 19.056 -1.439 -0.696 1.00 1.22 H new ATOM 276 N GLU A 731 16.005 -6.893 4.635 1.00 32.21 N ATOM 277 CA GLU A 731 15.640 -7.611 5.829 1.00 73.23 C ATOM 278 C GLU A 731 15.792 -9.102 5.603 1.00 22.44 C ATOM 279 O GLU A 731 16.100 -9.850 6.518 1.00 51.21 O ATOM 280 CB GLU A 731 14.201 -7.268 6.261 1.00 21.41 C ATOM 281 CG GLU A 731 13.134 -7.690 5.266 1.00 55.44 C ATOM 282 CD GLU A 731 11.738 -7.324 5.697 1.00 0.54 C ATOM 283 OE1 GLU A 731 11.353 -6.150 5.550 1.00 45.14 O ATOM 284 OE2 GLU A 731 11.009 -8.212 6.182 1.00 13.14 O ATOM 0 H GLU A 731 15.235 -6.402 4.181 1.00 32.21 H new ATOM 0 HA GLU A 731 16.309 -7.308 6.634 1.00 73.23 H new ATOM 0 HB2 GLU A 731 13.998 -7.746 7.219 1.00 21.41 H new ATOM 0 HB3 GLU A 731 14.128 -6.192 6.420 1.00 21.41 H new ATOM 0 HG2 GLU A 731 13.342 -7.226 4.302 1.00 55.44 H new ATOM 0 HG3 GLU A 731 13.190 -8.769 5.119 1.00 55.44 H new ATOM 291 N GLU A 732 15.610 -9.514 4.356 1.00 10.22 N ATOM 292 CA GLU A 732 15.698 -10.900 3.978 1.00 53.21 C ATOM 293 C GLU A 732 17.104 -11.441 4.077 1.00 32.41 C ATOM 294 O GLU A 732 17.289 -12.611 4.310 1.00 1.22 O ATOM 295 CB GLU A 732 15.100 -11.152 2.612 1.00 5.51 C ATOM 296 CG GLU A 732 13.582 -11.041 2.596 1.00 45.12 C ATOM 297 CD GLU A 732 12.967 -11.600 1.355 1.00 2.35 C ATOM 298 OE1 GLU A 732 12.681 -12.824 1.326 1.00 52.52 O ATOM 299 OE2 GLU A 732 12.751 -10.858 0.415 1.00 42.13 O ATOM 0 H GLU A 732 15.397 -8.886 3.581 1.00 10.22 H new ATOM 0 HA GLU A 732 15.100 -11.452 4.703 1.00 53.21 H new ATOM 0 HB2 GLU A 732 15.518 -10.439 1.902 1.00 5.51 H new ATOM 0 HB3 GLU A 732 15.389 -12.147 2.273 1.00 5.51 H new ATOM 0 HG2 GLU A 732 13.176 -11.563 3.462 1.00 45.12 H new ATOM 0 HG3 GLU A 732 13.299 -9.993 2.694 1.00 45.12 H new ATOM 306 N GLU A 733 18.096 -10.590 3.883 1.00 30.20 N ATOM 307 CA GLU A 733 19.489 -11.004 4.071 1.00 61.35 C ATOM 308 C GLU A 733 19.657 -11.619 5.451 1.00 2.31 C ATOM 309 O GLU A 733 20.211 -12.708 5.602 1.00 34.20 O ATOM 310 CB GLU A 733 20.433 -9.808 3.922 1.00 13.35 C ATOM 311 CG GLU A 733 20.413 -9.183 2.557 1.00 52.21 C ATOM 312 CD GLU A 733 21.275 -7.944 2.461 1.00 73.31 C ATOM 313 OE1 GLU A 733 22.488 -8.075 2.176 1.00 73.43 O ATOM 314 OE2 GLU A 733 20.751 -6.835 2.654 1.00 33.12 O ATOM 0 H GLU A 733 17.973 -9.618 3.599 1.00 30.20 H new ATOM 0 HA GLU A 733 19.739 -11.741 3.308 1.00 61.35 H new ATOM 0 HB2 GLU A 733 20.166 -9.052 4.661 1.00 13.35 H new ATOM 0 HB3 GLU A 733 21.450 -10.130 4.149 1.00 13.35 H new ATOM 0 HG2 GLU A 733 20.754 -9.914 1.824 1.00 52.21 H new ATOM 0 HG3 GLU A 733 19.386 -8.926 2.296 1.00 52.21 H new ATOM 321 N ARG A 734 19.176 -10.912 6.439 1.00 73.12 N ATOM 322 CA ARG A 734 19.203 -11.362 7.800 1.00 15.30 C ATOM 323 C ARG A 734 18.141 -12.455 8.051 1.00 64.35 C ATOM 324 O ARG A 734 18.432 -13.483 8.643 1.00 20.34 O ATOM 325 CB ARG A 734 18.996 -10.179 8.756 1.00 12.33 C ATOM 326 CG ARG A 734 19.152 -10.527 10.229 1.00 25.31 C ATOM 327 CD ARG A 734 20.523 -11.135 10.516 1.00 61.21 C ATOM 328 NE ARG A 734 21.627 -10.226 10.171 1.00 30.52 N ATOM 329 CZ ARG A 734 22.913 -10.613 10.043 1.00 31.50 C ATOM 330 NH1 ARG A 734 23.243 -11.897 10.190 1.00 21.11 N ATOM 331 NH2 ARG A 734 23.853 -9.724 9.757 1.00 61.55 N ATOM 0 H ARG A 734 18.749 -9.994 6.316 1.00 73.12 H new ATOM 0 HA ARG A 734 20.182 -11.801 7.991 1.00 15.30 H new ATOM 0 HB2 ARG A 734 19.709 -9.394 8.503 1.00 12.33 H new ATOM 0 HB3 ARG A 734 17.999 -9.768 8.596 1.00 12.33 H new ATOM 0 HG2 ARG A 734 19.017 -9.630 10.833 1.00 25.31 H new ATOM 0 HG3 ARG A 734 18.372 -11.229 10.523 1.00 25.31 H new ATOM 0 HD2 ARG A 734 20.587 -11.395 11.573 1.00 61.21 H new ATOM 0 HD3 ARG A 734 20.631 -12.062 9.953 1.00 61.21 H new ATOM 0 HE ARG A 734 21.406 -9.242 10.019 1.00 30.52 H new ATOM 0 HH11 ARG A 734 22.523 -12.588 10.399 1.00 21.11 H new ATOM 0 HH12 ARG A 734 24.216 -12.188 10.093 1.00 21.11 H new ATOM 0 HH21 ARG A 734 23.606 -8.742 9.633 1.00 61.55 H new ATOM 0 HH22 ARG A 734 24.824 -10.021 9.661 1.00 61.55 H new ATOM 345 N ALA A 735 16.918 -12.203 7.582 1.00 60.12 N ATOM 346 CA ALA A 735 15.760 -13.081 7.858 1.00 74.42 C ATOM 347 C ALA A 735 15.864 -14.438 7.153 1.00 2.13 C ATOM 348 O ALA A 735 15.674 -15.486 7.772 1.00 1.12 O ATOM 349 CB ALA A 735 14.457 -12.376 7.464 1.00 13.34 C ATOM 0 H ALA A 735 16.694 -11.393 7.004 1.00 60.12 H new ATOM 0 HA ALA A 735 15.759 -13.280 8.930 1.00 74.42 H new ATOM 0 HB1 ALA A 735 13.611 -13.032 7.672 1.00 13.34 H new ATOM 0 HB2 ALA A 735 14.353 -11.456 8.039 1.00 13.34 H new ATOM 0 HB3 ALA A 735 14.479 -12.138 6.400 1.00 13.34 H new ATOM 355 N ARG A 736 16.173 -14.413 5.890 1.00 13.11 N ATOM 356 CA ARG A 736 16.196 -15.619 5.079 1.00 33.03 C ATOM 357 C ARG A 736 17.516 -16.375 5.268 1.00 50.32 C ATOM 358 O ARG A 736 17.654 -17.511 4.824 1.00 74.34 O ATOM 359 CB ARG A 736 16.014 -15.258 3.594 1.00 51.33 C ATOM 360 CG ARG A 736 15.704 -16.444 2.694 1.00 63.25 C ATOM 361 CD ARG A 736 15.880 -16.092 1.212 1.00 34.22 C ATOM 362 NE ARG A 736 14.976 -15.002 0.760 1.00 32.41 N ATOM 363 CZ ARG A 736 15.069 -14.388 -0.448 1.00 73.23 C ATOM 364 NH1 ARG A 736 16.049 -14.702 -1.278 1.00 43.11 N ATOM 365 NH2 ARG A 736 14.201 -13.447 -0.789 1.00 14.52 N ATOM 0 H ARG A 736 16.418 -13.562 5.383 1.00 13.11 H new ATOM 0 HA ARG A 736 15.377 -16.263 5.399 1.00 33.03 H new ATOM 0 HB2 ARG A 736 15.208 -14.530 3.506 1.00 51.33 H new ATOM 0 HB3 ARG A 736 16.922 -14.773 3.236 1.00 51.33 H new ATOM 0 HG2 ARG A 736 16.359 -17.277 2.951 1.00 63.25 H new ATOM 0 HG3 ARG A 736 14.681 -16.777 2.870 1.00 63.25 H new ATOM 0 HD2 ARG A 736 16.914 -15.795 1.036 1.00 34.22 H new ATOM 0 HD3 ARG A 736 15.697 -16.981 0.609 1.00 34.22 H new ATOM 0 HE ARG A 736 14.240 -14.696 1.397 1.00 32.41 H new ATOM 0 HH11 ARG A 736 16.737 -15.406 -1.012 1.00 43.11 H new ATOM 0 HH12 ARG A 736 16.117 -14.240 -2.185 1.00 43.11 H new ATOM 0 HH21 ARG A 736 13.458 -13.180 -0.143 1.00 14.52 H new ATOM 0 HH22 ARG A 736 14.276 -12.989 -1.697 1.00 14.52 H new ATOM 379 N ALA A 737 18.481 -15.731 5.930 1.00 43.25 N ATOM 380 CA ALA A 737 19.814 -16.331 6.131 1.00 61.45 C ATOM 381 C ALA A 737 19.737 -17.715 6.772 1.00 52.15 C ATOM 382 O ALA A 737 20.259 -18.690 6.235 1.00 12.25 O ATOM 383 CB ALA A 737 20.688 -15.419 6.959 1.00 54.45 C ATOM 0 H ALA A 737 18.371 -14.801 6.335 1.00 43.25 H new ATOM 0 HA ALA A 737 20.259 -16.455 5.144 1.00 61.45 H new ATOM 0 HB1 ALA A 737 21.667 -15.879 7.096 1.00 54.45 H new ATOM 0 HB2 ALA A 737 20.805 -14.464 6.447 1.00 54.45 H new ATOM 0 HB3 ALA A 737 20.224 -15.255 7.932 1.00 54.45 H new ATOM 389 N LYS A 738 19.093 -17.797 7.892 1.00 41.50 N ATOM 390 CA LYS A 738 19.018 -19.030 8.632 1.00 32.24 C ATOM 391 C LYS A 738 17.602 -19.525 8.729 1.00 65.13 C ATOM 392 O LYS A 738 17.359 -20.728 8.850 1.00 72.34 O ATOM 393 CB LYS A 738 19.616 -18.854 10.038 1.00 22.52 C ATOM 394 CG LYS A 738 21.080 -18.381 10.055 1.00 32.32 C ATOM 395 CD LYS A 738 21.990 -19.294 9.219 1.00 62.03 C ATOM 396 CE LYS A 738 21.888 -20.739 9.660 1.00 42.15 C ATOM 397 NZ LYS A 738 22.784 -21.623 8.885 1.00 40.54 N ATOM 0 H LYS A 738 18.602 -17.015 8.325 1.00 41.50 H new ATOM 0 HA LYS A 738 19.601 -19.776 8.091 1.00 32.24 H new ATOM 0 HB2 LYS A 738 19.009 -18.136 10.590 1.00 22.52 H new ATOM 0 HB3 LYS A 738 19.548 -19.803 10.569 1.00 22.52 H new ATOM 0 HG2 LYS A 738 21.136 -17.363 9.670 1.00 32.32 H new ATOM 0 HG3 LYS A 738 21.440 -18.354 11.083 1.00 32.32 H new ATOM 0 HD2 LYS A 738 21.718 -19.214 8.166 1.00 62.03 H new ATOM 0 HD3 LYS A 738 23.023 -18.958 9.308 1.00 62.03 H new ATOM 0 HE2 LYS A 738 22.135 -20.812 10.719 1.00 42.15 H new ATOM 0 HE3 LYS A 738 20.859 -21.080 9.548 1.00 42.15 H new ATOM 0 HZ1 LYS A 738 22.681 -22.602 9.221 1.00 40.54 H new ATOM 0 HZ2 LYS A 738 22.533 -21.574 7.877 1.00 40.54 H new ATOM 0 HZ3 LYS A 738 23.769 -21.315 9.011 1.00 40.54 H new ATOM 411 N TRP A 739 16.665 -18.614 8.655 1.00 32.23 N ATOM 412 CA TRP A 739 15.274 -18.946 8.835 1.00 62.21 C ATOM 413 C TRP A 739 14.495 -18.696 7.578 1.00 21.35 C ATOM 414 O TRP A 739 13.358 -18.218 7.609 1.00 13.43 O ATOM 415 CB TRP A 739 14.696 -18.177 10.024 1.00 65.22 C ATOM 416 CG TRP A 739 15.387 -18.526 11.306 1.00 42.22 C ATOM 417 CD1 TRP A 739 16.633 -18.139 11.684 1.00 23.43 C ATOM 418 CD2 TRP A 739 14.884 -19.339 12.364 1.00 50.12 C ATOM 419 NE1 TRP A 739 16.946 -18.662 12.889 1.00 33.52 N ATOM 420 CE2 TRP A 739 15.888 -19.402 13.346 1.00 3.45 C ATOM 421 CE3 TRP A 739 13.687 -20.020 12.578 1.00 73.42 C ATOM 422 CZ2 TRP A 739 15.734 -20.119 14.529 1.00 35.53 C ATOM 423 CZ3 TRP A 739 13.531 -20.733 13.754 1.00 43.24 C ATOM 424 CH2 TRP A 739 14.549 -20.776 14.715 1.00 1.41 C ATOM 0 H TRP A 739 16.843 -17.627 8.469 1.00 32.23 H new ATOM 0 HA TRP A 739 15.194 -20.011 9.055 1.00 62.21 H new ATOM 0 HB2 TRP A 739 14.788 -17.106 9.842 1.00 65.22 H new ATOM 0 HB3 TRP A 739 13.632 -18.395 10.114 1.00 65.22 H new ATOM 0 HD1 TRP A 739 17.283 -17.502 11.102 1.00 23.43 H new ATOM 0 HE1 TRP A 739 17.830 -18.527 13.381 1.00 33.52 H new ATOM 0 HE3 TRP A 739 12.898 -19.992 11.842 1.00 73.42 H new ATOM 0 HZ2 TRP A 739 16.519 -20.155 15.270 1.00 35.53 H new ATOM 0 HZ3 TRP A 739 12.609 -21.265 13.934 1.00 43.24 H new ATOM 0 HH2 TRP A 739 14.395 -21.340 15.623 1.00 1.41 H new ATOM 435 N ASP A 740 15.109 -19.036 6.468 1.00 53.24 N ATOM 436 CA ASP A 740 14.475 -18.967 5.143 1.00 51.12 C ATOM 437 C ASP A 740 13.113 -19.657 5.132 1.00 72.24 C ATOM 438 O ASP A 740 12.154 -19.117 4.624 1.00 5.12 O ATOM 439 CB ASP A 740 15.395 -19.590 4.075 1.00 51.01 C ATOM 440 CG ASP A 740 15.891 -20.970 4.455 1.00 20.31 C ATOM 441 OD1 ASP A 740 16.806 -21.060 5.307 1.00 14.23 O ATOM 442 OD2 ASP A 740 15.384 -21.965 3.913 1.00 32.22 O ATOM 0 H ASP A 740 16.071 -19.373 6.444 1.00 53.24 H new ATOM 0 HA ASP A 740 14.316 -17.914 4.909 1.00 51.12 H new ATOM 0 HB2 ASP A 740 14.856 -19.651 3.130 1.00 51.01 H new ATOM 0 HB3 ASP A 740 16.250 -18.934 3.913 1.00 51.01 H new ATOM 447 N THR A 741 13.038 -20.829 5.732 1.00 21.32 N ATOM 448 CA THR A 741 11.799 -21.599 5.775 1.00 34.24 C ATOM 449 C THR A 741 10.706 -20.866 6.609 1.00 60.42 C ATOM 450 O THR A 741 9.511 -21.129 6.459 1.00 0.32 O ATOM 451 CB THR A 741 12.036 -23.045 6.352 1.00 40.43 C ATOM 452 OG1 THR A 741 10.864 -23.860 6.153 1.00 43.22 O ATOM 453 CG2 THR A 741 12.357 -22.994 7.840 1.00 11.10 C ATOM 0 H THR A 741 13.825 -21.276 6.202 1.00 21.32 H new ATOM 0 HA THR A 741 11.448 -21.693 4.747 1.00 34.24 H new ATOM 0 HB THR A 741 12.883 -23.479 5.821 1.00 40.43 H new ATOM 0 HG1 THR A 741 11.024 -24.757 6.514 1.00 43.22 H new ATOM 0 HG21 THR A 741 12.516 -24.006 8.213 1.00 11.10 H new ATOM 0 HG22 THR A 741 13.259 -22.403 7.998 1.00 11.10 H new ATOM 0 HG23 THR A 741 11.526 -22.536 8.376 1.00 11.10 H new ATOM 461 N ALA A 742 11.133 -19.956 7.468 1.00 14.12 N ATOM 462 CA ALA A 742 10.219 -19.291 8.382 1.00 4.33 C ATOM 463 C ALA A 742 9.643 -18.024 7.769 1.00 44.01 C ATOM 464 O ALA A 742 8.617 -17.523 8.214 1.00 20.53 O ATOM 465 CB ALA A 742 10.914 -18.979 9.701 1.00 20.45 C ATOM 0 H ALA A 742 12.106 -19.661 7.552 1.00 14.12 H new ATOM 0 HA ALA A 742 9.390 -19.972 8.577 1.00 4.33 H new ATOM 0 HB1 ALA A 742 10.214 -18.481 10.372 1.00 20.45 H new ATOM 0 HB2 ALA A 742 11.259 -19.906 10.159 1.00 20.45 H new ATOM 0 HB3 ALA A 742 11.767 -18.326 9.517 1.00 20.45 H new ATOM 471 N ASN A 743 10.302 -17.516 6.753 1.00 75.30 N ATOM 472 CA ASN A 743 9.859 -16.282 6.095 1.00 65.00 C ATOM 473 C ASN A 743 9.393 -16.565 4.692 1.00 11.35 C ATOM 474 O ASN A 743 8.453 -15.936 4.191 1.00 43.44 O ATOM 475 CB ASN A 743 10.995 -15.249 6.060 1.00 3.34 C ATOM 476 CG ASN A 743 11.466 -14.839 7.436 1.00 14.13 C ATOM 477 OD1 ASN A 743 10.947 -13.887 8.029 1.00 73.13 O ATOM 478 ND2 ASN A 743 12.447 -15.541 7.953 1.00 55.23 N ATOM 0 H ASN A 743 11.146 -17.928 6.356 1.00 75.30 H new ATOM 0 HA ASN A 743 9.027 -15.877 6.671 1.00 65.00 H new ATOM 0 HB2 ASN A 743 11.836 -15.661 5.503 1.00 3.34 H new ATOM 0 HB3 ASN A 743 10.657 -14.365 5.520 1.00 3.34 H new ATOM 0 HD21 ASN A 743 12.809 -15.308 8.878 1.00 55.23 H new ATOM 0 HD22 ASN A 743 12.848 -16.320 7.430 1.00 55.23 H new ATOM 485 N ASN A 744 10.034 -17.505 4.066 1.00 53.45 N ATOM 486 CA ASN A 744 9.712 -17.889 2.722 1.00 21.41 C ATOM 487 C ASN A 744 8.903 -19.136 2.721 1.00 43.14 C ATOM 488 O ASN A 744 8.942 -19.906 3.688 1.00 44.43 O ATOM 489 CB ASN A 744 10.988 -18.099 1.903 1.00 33.42 C ATOM 490 CG ASN A 744 11.658 -16.807 1.523 1.00 35.54 C ATOM 491 OD1 ASN A 744 12.483 -16.282 2.256 1.00 33.13 O ATOM 492 ND2 ASN A 744 11.309 -16.290 0.375 1.00 61.52 N ATOM 0 H ASN A 744 10.804 -18.033 4.477 1.00 53.45 H new ATOM 0 HA ASN A 744 9.130 -17.087 2.268 1.00 21.41 H new ATOM 0 HB2 ASN A 744 11.686 -18.709 2.476 1.00 33.42 H new ATOM 0 HB3 ASN A 744 10.746 -18.657 0.998 1.00 33.42 H new ATOM 0 HD21 ASN A 744 11.730 -15.416 0.061 1.00 61.52 H new ATOM 0 HD22 ASN A 744 10.616 -16.761 -0.207 1.00 61.52 H new ATOM 499 N PRO A 745 8.127 -19.366 1.652 1.00 3.33 N ATOM 500 CA PRO A 745 7.337 -20.573 1.509 1.00 21.23 C ATOM 501 C PRO A 745 8.198 -21.832 1.502 1.00 3.31 C ATOM 502 O PRO A 745 8.347 -22.507 2.524 1.00 2.03 O ATOM 503 CB PRO A 745 6.626 -20.387 0.144 1.00 1.24 C ATOM 504 CG PRO A 745 7.421 -19.339 -0.557 1.00 1.24 C ATOM 505 CD PRO A 745 7.942 -18.446 0.510 1.00 10.41 C ATOM 0 HA PRO A 745 6.647 -20.708 2.342 1.00 21.23 H new ATOM 0 HB2 PRO A 745 6.609 -21.317 -0.424 1.00 1.24 H new ATOM 0 HB3 PRO A 745 5.590 -20.076 0.276 1.00 1.24 H new ATOM 0 HG2 PRO A 745 8.236 -19.783 -1.128 1.00 1.24 H new ATOM 0 HG3 PRO A 745 6.802 -18.785 -1.263 1.00 1.24 H new ATOM 0 HD2 PRO A 745 8.879 -17.972 0.218 1.00 10.41 H new ATOM 0 HD3 PRO A 745 7.240 -17.646 0.746 1.00 10.41 H new ATOM 513 N LEU A 746 8.749 -22.139 0.377 1.00 14.50 N ATOM 514 CA LEU A 746 9.524 -23.328 0.231 1.00 40.50 C ATOM 515 C LEU A 746 11.010 -23.059 0.387 1.00 25.01 C ATOM 516 O LEU A 746 11.715 -23.804 1.052 1.00 3.22 O ATOM 517 CB LEU A 746 9.227 -23.982 -1.106 1.00 31.22 C ATOM 518 CG LEU A 746 10.059 -25.214 -1.468 1.00 4.45 C ATOM 519 CD1 LEU A 746 9.914 -26.291 -0.402 1.00 62.42 C ATOM 520 CD2 LEU A 746 9.640 -25.754 -2.817 1.00 11.54 C ATOM 0 H LEU A 746 8.676 -21.574 -0.469 1.00 14.50 H new ATOM 0 HA LEU A 746 9.240 -24.013 1.030 1.00 40.50 H new ATOM 0 HB2 LEU A 746 8.175 -24.266 -1.120 1.00 31.22 H new ATOM 0 HB3 LEU A 746 9.366 -23.236 -1.888 1.00 31.22 H new ATOM 0 HG LEU A 746 11.107 -24.917 -1.519 1.00 4.45 H new ATOM 0 HD11 LEU A 746 10.513 -27.159 -0.678 1.00 62.42 H new ATOM 0 HD12 LEU A 746 10.258 -25.903 0.557 1.00 62.42 H new ATOM 0 HD13 LEU A 746 8.867 -26.584 -0.321 1.00 62.42 H new ATOM 0 HD21 LEU A 746 10.241 -26.630 -3.061 1.00 11.54 H new ATOM 0 HD22 LEU A 746 8.587 -26.033 -2.786 1.00 11.54 H new ATOM 0 HD23 LEU A 746 9.790 -24.988 -3.578 1.00 11.54 H new ATOM 556 N LYS A 748 12.616 -19.755 -1.541 1.00 12.45 N ATOM 557 CA LYS A 748 12.716 -18.417 -1.900 1.00 3.10 C ATOM 558 C LYS A 748 11.372 -17.903 -2.356 1.00 32.43 C ATOM 559 O LYS A 748 10.361 -18.607 -2.236 1.00 60.12 O ATOM 560 CB LYS A 748 13.709 -18.296 -2.978 1.00 31.04 C ATOM 561 CG LYS A 748 14.974 -17.621 -2.540 1.00 13.03 C ATOM 562 CD LYS A 748 16.159 -18.188 -3.241 1.00 35.14 C ATOM 563 CE LYS A 748 16.099 -17.964 -4.740 1.00 51.32 C ATOM 564 NZ LYS A 748 17.191 -18.660 -5.443 1.00 54.11 N ATOM 0 HA LYS A 748 13.033 -17.821 -1.044 1.00 3.10 H new ATOM 0 HB2 LYS A 748 13.947 -19.290 -3.358 1.00 31.04 H new ATOM 0 HB3 LYS A 748 13.273 -17.735 -3.805 1.00 31.04 H new ATOM 0 HG2 LYS A 748 14.907 -16.552 -2.741 1.00 13.03 H new ATOM 0 HG3 LYS A 748 15.096 -17.736 -1.463 1.00 13.03 H new ATOM 0 HD2 LYS A 748 17.066 -17.733 -2.843 1.00 35.14 H new ATOM 0 HD3 LYS A 748 16.223 -19.257 -3.037 1.00 35.14 H new ATOM 0 HE2 LYS A 748 15.140 -18.315 -5.121 1.00 51.32 H new ATOM 0 HE3 LYS A 748 16.154 -16.896 -4.950 1.00 51.32 H new ATOM 0 HZ1 LYS A 748 17.115 -18.482 -6.465 1.00 54.11 H new ATOM 0 HZ2 LYS A 748 18.106 -18.308 -5.097 1.00 54.11 H new ATOM 0 HZ3 LYS A 748 17.123 -19.682 -5.264 1.00 54.11 H new ATOM 578 N GLU A 749 11.342 -16.701 -2.855 1.00 4.25 N ATOM 579 CA GLU A 749 10.086 -16.091 -3.279 1.00 51.21 C ATOM 580 C GLU A 749 9.572 -16.706 -4.582 1.00 72.42 C ATOM 581 O GLU A 749 8.400 -17.081 -4.686 1.00 21.51 O ATOM 582 CB GLU A 749 10.210 -14.566 -3.412 1.00 1.15 C ATOM 583 CG GLU A 749 11.176 -14.099 -4.476 1.00 20.13 C ATOM 584 CD GLU A 749 11.044 -12.640 -4.764 1.00 33.34 C ATOM 585 OE1 GLU A 749 10.095 -12.254 -5.483 1.00 51.15 O ATOM 586 OE2 GLU A 749 11.886 -11.861 -4.301 1.00 52.22 O ATOM 0 H GLU A 749 12.165 -16.113 -2.984 1.00 4.25 H new ATOM 0 HA GLU A 749 9.355 -16.300 -2.497 1.00 51.21 H new ATOM 0 HB2 GLU A 749 9.225 -14.153 -3.629 1.00 1.15 H new ATOM 0 HB3 GLU A 749 10.523 -14.156 -2.452 1.00 1.15 H new ATOM 0 HG2 GLU A 749 12.196 -14.313 -4.156 1.00 20.13 H new ATOM 0 HG3 GLU A 749 11.004 -14.664 -5.392 1.00 20.13 H new