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+ 151:sc= 1.26 (180deg=0.951) USER MOD Single : A 729 LYS NZ :NH3+ -140:sc= 1.26 (180deg=-0.396) USER MOD Single : A 738 LYS NZ :NH3+ 164:sc= -0.0598 (180deg=-0.378) USER MOD Single : A 741 THR OG1 : rot 180:sc= 0 USER MOD Single : A 743 ASN : amide:sc= 0.0242 X(o=0.024,f=-0.12) USER MOD Single : A 744 ASN : amide:sc= 0.588 K(o=0.59,f=-0.65) USER MOD Single : A 748 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 723 11.927 -7.878 -7.133 1.00 54.00 N ATOM 132 CA ASP A 723 13.062 -7.505 -6.287 1.00 5.12 C ATOM 133 C ASP A 723 13.376 -8.606 -5.316 1.00 53.43 C ATOM 134 O ASP A 723 14.444 -8.637 -4.710 1.00 71.10 O ATOM 135 CB ASP A 723 12.756 -6.234 -5.533 1.00 3.45 C ATOM 136 CG ASP A 723 13.567 -5.075 -6.012 1.00 12.33 C ATOM 137 OD1 ASP A 723 13.315 -4.590 -7.132 1.00 54.23 O ATOM 138 OD2 ASP A 723 14.456 -4.627 -5.271 1.00 75.10 O ATOM 0 HA ASP A 723 13.928 -7.340 -6.928 1.00 5.12 H new ATOM 0 HB2 ASP A 723 11.697 -6.000 -5.637 1.00 3.45 H new ATOM 0 HB3 ASP A 723 12.945 -6.391 -4.471 1.00 3.45 H new ATOM 143 N ARG A 724 12.442 -9.507 -5.167 1.00 61.43 N ATOM 144 CA ARG A 724 12.603 -10.660 -4.333 1.00 23.42 C ATOM 145 C ARG A 724 13.619 -11.619 -4.936 1.00 0.31 C ATOM 146 O ARG A 724 14.224 -12.425 -4.229 1.00 32.31 O ATOM 147 CB ARG A 724 11.266 -11.351 -4.123 1.00 21.35 C ATOM 148 CG ARG A 724 11.255 -12.327 -2.985 1.00 54.02 C ATOM 149 CD ARG A 724 9.879 -12.860 -2.751 1.00 54.03 C ATOM 150 NE ARG A 724 9.814 -13.681 -1.546 1.00 74.11 N ATOM 151 CZ ARG A 724 8.685 -14.137 -1.009 1.00 34.20 C ATOM 152 NH1 ARG A 724 7.526 -13.971 -1.648 1.00 5.03 N ATOM 153 NH2 ARG A 724 8.721 -14.792 0.139 1.00 53.50 N ATOM 0 H ARG A 724 11.535 -9.456 -5.631 1.00 61.43 H new ATOM 0 HA ARG A 724 12.978 -10.337 -3.362 1.00 23.42 H new ATOM 0 HB2 ARG A 724 10.502 -10.594 -3.946 1.00 21.35 H new ATOM 0 HB3 ARG A 724 10.991 -11.874 -5.039 1.00 21.35 H new ATOM 0 HG2 ARG A 724 11.936 -13.150 -3.201 1.00 54.02 H new ATOM 0 HG3 ARG A 724 11.619 -11.840 -2.080 1.00 54.02 H new ATOM 0 HD2 ARG A 724 9.178 -12.030 -2.664 1.00 54.03 H new ATOM 0 HD3 ARG A 724 9.567 -13.452 -3.612 1.00 54.03 H new ATOM 0 HE ARG A 724 10.692 -13.921 -1.085 1.00 74.11 H new ATOM 0 HH11 ARG A 724 7.504 -13.494 -2.549 1.00 5.03 H new ATOM 0 HH12 ARG A 724 6.661 -14.321 -1.235 1.00 5.03 H new ATOM 0 HH21 ARG A 724 9.612 -14.946 0.610 1.00 53.50 H new ATOM 0 HH22 ARG A 724 7.857 -15.143 0.553 1.00 53.50 H new ATOM 167 N LYS A 725 13.796 -11.536 -6.248 1.00 71.34 N ATOM 168 CA LYS A 725 14.859 -12.268 -6.910 1.00 5.32 C ATOM 169 C LYS A 725 16.196 -11.663 -6.544 1.00 31.31 C ATOM 170 O LYS A 725 17.148 -12.370 -6.237 1.00 14.14 O ATOM 171 CB LYS A 725 14.694 -12.242 -8.447 1.00 24.30 C ATOM 172 CG LYS A 725 13.900 -13.414 -9.062 1.00 73.00 C ATOM 173 CD LYS A 725 12.394 -13.269 -8.892 1.00 12.20 C ATOM 174 CE LYS A 725 11.902 -13.868 -7.598 1.00 32.13 C ATOM 175 NZ LYS A 725 10.438 -13.784 -7.492 1.00 44.21 N ATOM 0 H LYS A 725 13.218 -10.971 -6.870 1.00 71.34 H new ATOM 0 HA LYS A 725 14.809 -13.305 -6.577 1.00 5.32 H new ATOM 0 HB2 LYS A 725 14.201 -11.310 -8.724 1.00 24.30 H new ATOM 0 HB3 LYS A 725 15.686 -12.224 -8.899 1.00 24.30 H new ATOM 0 HG2 LYS A 725 14.135 -13.486 -10.124 1.00 73.00 H new ATOM 0 HG3 LYS A 725 14.224 -14.347 -8.600 1.00 73.00 H new ATOM 0 HD2 LYS A 725 12.127 -12.213 -8.925 1.00 12.20 H new ATOM 0 HD3 LYS A 725 11.888 -13.752 -9.728 1.00 12.20 H new ATOM 0 HE2 LYS A 725 12.214 -14.911 -7.536 1.00 32.13 H new ATOM 0 HE3 LYS A 725 12.360 -13.348 -6.757 1.00 32.13 H new ATOM 0 HZ1 LYS A 725 10.086 -14.573 -6.913 1.00 44.21 H new ATOM 0 HZ2 LYS A 725 10.173 -12.882 -7.047 1.00 44.21 H new ATOM 0 HZ3 LYS A 725 10.018 -13.837 -8.442 1.00 44.21 H new ATOM 189 N GLU A 726 16.250 -10.350 -6.567 1.00 54.55 N ATOM 190 CA GLU A 726 17.464 -9.629 -6.290 1.00 24.32 C ATOM 191 C GLU A 726 17.769 -9.600 -4.821 1.00 33.35 C ATOM 192 O GLU A 726 18.522 -10.422 -4.312 1.00 42.42 O ATOM 193 CB GLU A 726 17.362 -8.191 -6.795 1.00 45.54 C ATOM 194 CG GLU A 726 17.171 -8.059 -8.254 1.00 30.14 C ATOM 195 CD GLU A 726 18.351 -8.577 -9.037 1.00 45.12 C ATOM 196 OE1 GLU A 726 19.359 -7.863 -9.128 1.00 25.11 O ATOM 197 OE2 GLU A 726 18.281 -9.706 -9.559 1.00 21.12 O ATOM 0 H GLU A 726 15.450 -9.754 -6.779 1.00 54.55 H new ATOM 0 HA GLU A 726 18.268 -10.152 -6.808 1.00 24.32 H new ATOM 0 HB2 GLU A 726 16.531 -7.701 -6.288 1.00 45.54 H new ATOM 0 HB3 GLU A 726 18.268 -7.656 -6.511 1.00 45.54 H new ATOM 0 HG2 GLU A 726 16.274 -8.603 -8.551 1.00 30.14 H new ATOM 0 HG3 GLU A 726 17.005 -7.011 -8.503 1.00 30.14 H new ATOM 204 N PHE A 727 17.174 -8.668 -4.152 1.00 73.10 N ATOM 205 CA PHE A 727 17.511 -8.364 -2.817 1.00 4.40 C ATOM 206 C PHE A 727 16.891 -9.322 -1.819 1.00 61.32 C ATOM 207 O PHE A 727 17.599 -9.939 -1.021 1.00 61.23 O ATOM 208 CB PHE A 727 17.147 -6.931 -2.500 1.00 33.34 C ATOM 209 CG PHE A 727 17.449 -6.537 -1.081 1.00 5.41 C ATOM 210 CD1 PHE A 727 18.701 -6.773 -0.532 1.00 21.21 C ATOM 211 CD2 PHE A 727 16.487 -5.939 -0.301 1.00 20.41 C ATOM 212 CE1 PHE A 727 18.978 -6.418 0.764 1.00 34.43 C ATOM 213 CE2 PHE A 727 16.760 -5.581 0.995 1.00 13.34 C ATOM 214 CZ PHE A 727 18.008 -5.821 1.530 1.00 43.40 C ATOM 0 H PHE A 727 16.426 -8.090 -4.534 1.00 73.10 H new ATOM 0 HA PHE A 727 18.590 -8.486 -2.721 1.00 4.40 H new ATOM 0 HB2 PHE A 727 17.688 -6.269 -3.176 1.00 33.34 H new ATOM 0 HB3 PHE A 727 16.084 -6.783 -2.692 1.00 33.34 H new ATOM 0 HD1 PHE A 727 19.467 -7.242 -1.132 1.00 21.21 H new ATOM 0 HD2 PHE A 727 15.507 -5.749 -0.713 1.00 20.41 H new ATOM 0 HE1 PHE A 727 19.956 -6.608 1.180 1.00 34.43 H new ATOM 0 HE2 PHE A 727 15.997 -5.111 1.597 1.00 13.34 H new ATOM 0 HZ PHE A 727 18.222 -5.540 2.550 1.00 43.40 H new ATOM 224 N ALA A 728 15.572 -9.456 -1.870 1.00 71.13 N ATOM 225 CA ALA A 728 14.835 -10.216 -0.849 1.00 62.24 C ATOM 226 C ALA A 728 15.330 -11.646 -0.712 1.00 50.23 C ATOM 227 O ALA A 728 15.331 -12.189 0.362 1.00 34.14 O ATOM 228 CB ALA A 728 13.358 -10.194 -1.118 1.00 53.13 C ATOM 0 H ALA A 728 14.986 -9.053 -2.601 1.00 71.13 H new ATOM 0 HA ALA A 728 15.025 -9.718 0.102 1.00 62.24 H new ATOM 0 HB1 ALA A 728 12.839 -10.764 -0.347 1.00 53.13 H new ATOM 0 HB2 ALA A 728 13.002 -9.164 -1.109 1.00 53.13 H new ATOM 0 HB3 ALA A 728 13.159 -10.638 -2.093 1.00 53.13 H new ATOM 234 N LYS A 729 15.775 -12.237 -1.813 1.00 73.13 N ATOM 235 CA LYS A 729 16.252 -13.620 -1.799 1.00 64.31 C ATOM 236 C LYS A 729 17.407 -13.789 -0.796 1.00 51.23 C ATOM 237 O LYS A 729 17.582 -14.857 -0.200 1.00 3.13 O ATOM 238 CB LYS A 729 16.702 -14.051 -3.211 1.00 63.14 C ATOM 239 CG LYS A 729 16.922 -15.564 -3.382 1.00 4.40 C ATOM 240 CD LYS A 729 15.609 -16.341 -3.749 1.00 13.41 C ATOM 241 CE LYS A 729 14.511 -16.215 -2.681 1.00 31.11 C ATOM 242 NZ LYS A 729 13.652 -15.021 -2.890 1.00 23.13 N ATOM 0 H LYS A 729 15.817 -11.785 -2.726 1.00 73.13 H new ATOM 0 HA LYS A 729 15.428 -14.260 -1.485 1.00 64.31 H new ATOM 0 HB2 LYS A 729 15.953 -13.723 -3.932 1.00 63.14 H new ATOM 0 HB3 LYS A 729 17.629 -13.533 -3.456 1.00 63.14 H new ATOM 0 HG2 LYS A 729 17.665 -15.731 -4.162 1.00 4.40 H new ATOM 0 HG3 LYS A 729 17.332 -15.972 -2.458 1.00 4.40 H new ATOM 0 HD2 LYS A 729 15.227 -15.967 -4.699 1.00 13.41 H new ATOM 0 HD3 LYS A 729 15.847 -17.395 -3.894 1.00 13.41 H new ATOM 0 HE2 LYS A 729 13.891 -17.112 -2.693 1.00 31.11 H new ATOM 0 HE3 LYS A 729 14.972 -16.160 -1.695 1.00 31.11 H new ATOM 0 HZ1 LYS A 729 13.439 -14.582 -1.972 1.00 23.13 H new ATOM 0 HZ2 LYS A 729 14.150 -14.336 -3.494 1.00 23.13 H new ATOM 0 HZ3 LYS A 729 12.765 -15.308 -3.351 1.00 23.13 H new ATOM 256 N PHE A 730 18.152 -12.725 -0.602 1.00 64.43 N ATOM 257 CA PHE A 730 19.280 -12.715 0.300 1.00 22.32 C ATOM 258 C PHE A 730 18.842 -12.666 1.737 1.00 3.01 C ATOM 259 O PHE A 730 19.309 -13.453 2.563 1.00 34.25 O ATOM 260 CB PHE A 730 20.168 -11.537 0.003 1.00 31.21 C ATOM 261 CG PHE A 730 21.068 -11.737 -1.167 1.00 21.22 C ATOM 262 CD1 PHE A 730 20.549 -11.835 -2.442 1.00 32.22 C ATOM 263 CD2 PHE A 730 22.432 -11.833 -0.997 1.00 42.24 C ATOM 264 CE1 PHE A 730 21.375 -12.024 -3.529 1.00 35.44 C ATOM 265 CE2 PHE A 730 23.265 -12.022 -2.077 1.00 51.00 C ATOM 266 CZ PHE A 730 22.735 -12.116 -3.346 1.00 23.13 C ATOM 0 H PHE A 730 17.990 -11.834 -1.071 1.00 64.43 H new ATOM 0 HA PHE A 730 19.833 -13.642 0.146 1.00 22.32 H new ATOM 0 HB2 PHE A 730 19.545 -10.661 -0.177 1.00 31.21 H new ATOM 0 HB3 PHE A 730 20.775 -11.321 0.883 1.00 31.21 H new ATOM 0 HD1 PHE A 730 19.482 -11.763 -2.590 1.00 32.22 H new ATOM 0 HD2 PHE A 730 22.853 -11.759 -0.005 1.00 42.24 H new ATOM 0 HE1 PHE A 730 20.956 -12.100 -4.521 1.00 35.44 H new ATOM 0 HE2 PHE A 730 24.332 -12.097 -1.930 1.00 51.00 H new ATOM 0 HZ PHE A 730 23.386 -12.262 -4.195 1.00 23.13 H new ATOM 276 N GLU A 731 17.957 -11.746 2.047 1.00 42.24 N ATOM 277 CA GLU A 731 17.478 -11.605 3.403 1.00 51.54 C ATOM 278 C GLU A 731 16.657 -12.819 3.800 1.00 24.20 C ATOM 279 O GLU A 731 16.647 -13.214 4.947 1.00 4.21 O ATOM 280 CB GLU A 731 16.661 -10.322 3.568 1.00 73.33 C ATOM 281 CG GLU A 731 15.369 -10.317 2.797 1.00 50.11 C ATOM 282 CD GLU A 731 14.603 -9.038 2.953 1.00 74.22 C ATOM 283 OE1 GLU A 731 14.876 -8.090 2.219 1.00 75.22 O ATOM 284 OE2 GLU A 731 13.712 -8.977 3.824 1.00 1.51 O ATOM 0 H GLU A 731 17.555 -11.086 1.381 1.00 42.24 H new ATOM 0 HA GLU A 731 18.342 -11.537 4.064 1.00 51.54 H new ATOM 0 HB2 GLU A 731 16.442 -10.176 4.626 1.00 73.33 H new ATOM 0 HB3 GLU A 731 17.267 -9.474 3.248 1.00 73.33 H new ATOM 0 HG2 GLU A 731 15.581 -10.481 1.741 1.00 50.11 H new ATOM 0 HG3 GLU A 731 14.749 -11.149 3.131 1.00 50.11 H new ATOM 291 N GLU A 732 15.989 -13.428 2.809 1.00 25.35 N ATOM 292 CA GLU A 732 15.183 -14.604 3.032 1.00 42.51 C ATOM 293 C GLU A 732 16.013 -15.751 3.507 1.00 52.23 C ATOM 294 O GLU A 732 15.539 -16.584 4.224 1.00 50.23 O ATOM 295 CB GLU A 732 14.362 -14.985 1.800 1.00 2.31 C ATOM 296 CG GLU A 732 13.221 -14.018 1.504 1.00 5.31 C ATOM 297 CD GLU A 732 12.221 -14.571 0.522 1.00 33.11 C ATOM 298 OE1 GLU A 732 12.410 -14.395 -0.693 1.00 54.32 O ATOM 299 OE2 GLU A 732 11.222 -15.182 0.965 1.00 52.10 O ATOM 0 H GLU A 732 16.002 -13.109 1.840 1.00 25.35 H new ATOM 0 HA GLU A 732 14.474 -14.355 3.821 1.00 42.51 H new ATOM 0 HB2 GLU A 732 15.022 -15.031 0.934 1.00 2.31 H new ATOM 0 HB3 GLU A 732 13.952 -15.985 1.942 1.00 2.31 H new ATOM 0 HG2 GLU A 732 12.710 -13.772 2.435 1.00 5.31 H new ATOM 0 HG3 GLU A 732 13.633 -13.088 1.111 1.00 5.31 H new ATOM 306 N GLU A 733 17.274 -15.791 3.089 1.00 43.22 N ATOM 307 CA GLU A 733 18.199 -16.792 3.598 1.00 71.34 C ATOM 308 C GLU A 733 18.250 -16.724 5.110 1.00 33.32 C ATOM 309 O GLU A 733 18.085 -17.728 5.792 1.00 10.44 O ATOM 310 CB GLU A 733 19.594 -16.564 3.046 1.00 74.35 C ATOM 311 CG GLU A 733 19.714 -16.760 1.569 1.00 61.30 C ATOM 312 CD GLU A 733 21.108 -16.489 1.075 1.00 2.32 C ATOM 313 OE1 GLU A 733 22.019 -17.253 1.431 1.00 2.54 O ATOM 314 OE2 GLU A 733 21.309 -15.499 0.333 1.00 23.34 O ATOM 0 H GLU A 733 17.674 -15.148 2.406 1.00 43.22 H new ATOM 0 HA GLU A 733 17.846 -17.774 3.281 1.00 71.34 H new ATOM 0 HB2 GLU A 733 19.907 -15.549 3.292 1.00 74.35 H new ATOM 0 HB3 GLU A 733 20.285 -17.242 3.547 1.00 74.35 H new ATOM 0 HG2 GLU A 733 19.432 -17.782 1.315 1.00 61.30 H new ATOM 0 HG3 GLU A 733 19.014 -16.100 1.058 1.00 61.30 H new ATOM 321 N ARG A 734 18.474 -15.531 5.621 1.00 74.14 N ATOM 322 CA ARG A 734 18.550 -15.312 7.053 1.00 52.21 C ATOM 323 C ARG A 734 17.171 -15.385 7.694 1.00 2.11 C ATOM 324 O ARG A 734 17.015 -15.924 8.773 1.00 44.44 O ATOM 325 CB ARG A 734 19.215 -13.969 7.361 1.00 32.22 C ATOM 326 CG ARG A 734 20.546 -13.765 6.657 1.00 73.12 C ATOM 327 CD ARG A 734 21.489 -14.943 6.879 1.00 3.24 C ATOM 328 NE ARG A 734 21.950 -15.053 8.269 1.00 40.01 N ATOM 329 CZ ARG A 734 22.982 -15.829 8.660 1.00 72.14 C ATOM 330 NH1 ARG A 734 23.648 -16.567 7.762 1.00 25.30 N ATOM 331 NH2 ARG A 734 23.346 -15.860 9.929 1.00 12.32 N ATOM 0 H ARG A 734 18.608 -14.690 5.060 1.00 74.14 H new ATOM 0 HA ARG A 734 19.162 -16.106 7.480 1.00 52.21 H new ATOM 0 HB2 ARG A 734 18.537 -13.165 7.075 1.00 32.22 H new ATOM 0 HB3 ARG A 734 19.368 -13.889 8.437 1.00 32.22 H new ATOM 0 HG2 ARG A 734 20.376 -13.632 5.589 1.00 73.12 H new ATOM 0 HG3 ARG A 734 21.014 -12.851 7.022 1.00 73.12 H new ATOM 0 HD2 ARG A 734 20.982 -15.866 6.596 1.00 3.24 H new ATOM 0 HD3 ARG A 734 22.353 -14.839 6.222 1.00 3.24 H new ATOM 0 HE ARG A 734 21.461 -14.511 8.981 1.00 40.01 H new ATOM 0 HH11 ARG A 734 23.375 -16.543 6.779 1.00 25.30 H new ATOM 0 HH12 ARG A 734 24.428 -17.153 8.061 1.00 25.30 H new ATOM 0 HH21 ARG A 734 22.846 -15.296 10.617 1.00 12.32 H new ATOM 0 HH22 ARG A 734 24.127 -16.448 10.221 1.00 12.32 H new ATOM 345 N ALA A 735 16.179 -14.842 7.003 1.00 33.43 N ATOM 346 CA ALA A 735 14.805 -14.795 7.497 1.00 14.14 C ATOM 347 C ALA A 735 14.201 -16.197 7.595 1.00 74.43 C ATOM 348 O ALA A 735 13.476 -16.507 8.535 1.00 22.24 O ATOM 349 CB ALA A 735 13.949 -13.900 6.591 1.00 44.53 C ATOM 0 H ALA A 735 16.301 -14.420 6.082 1.00 33.43 H new ATOM 0 HA ALA A 735 14.819 -14.371 8.501 1.00 14.14 H new ATOM 0 HB1 ALA A 735 12.927 -13.872 6.968 1.00 44.53 H new ATOM 0 HB2 ALA A 735 14.361 -12.891 6.583 1.00 44.53 H new ATOM 0 HB3 ALA A 735 13.951 -14.301 5.577 1.00 44.53 H new ATOM 355 N ARG A 736 14.504 -17.031 6.631 1.00 30.21 N ATOM 356 CA ARG A 736 13.992 -18.397 6.623 1.00 52.24 C ATOM 357 C ARG A 736 14.893 -19.331 7.453 1.00 34.11 C ATOM 358 O ARG A 736 14.543 -20.479 7.704 1.00 51.14 O ATOM 359 CB ARG A 736 13.900 -18.929 5.195 1.00 54.41 C ATOM 360 CG ARG A 736 12.926 -20.072 5.030 1.00 23.13 C ATOM 361 CD ARG A 736 13.238 -20.889 3.813 1.00 52.11 C ATOM 362 NE ARG A 736 14.393 -21.768 4.026 1.00 12.51 N ATOM 363 CZ ARG A 736 14.959 -22.503 3.085 1.00 40.54 C ATOM 364 NH1 ARG A 736 14.540 -22.424 1.851 1.00 71.12 N ATOM 365 NH2 ARG A 736 15.956 -23.297 3.383 1.00 72.02 N ATOM 0 H ARG A 736 15.101 -16.797 5.838 1.00 30.21 H new ATOM 0 HA ARG A 736 12.997 -18.376 7.067 1.00 52.24 H new ATOM 0 HB2 ARG A 736 13.606 -18.115 4.533 1.00 54.41 H new ATOM 0 HB3 ARG A 736 14.889 -19.258 4.876 1.00 54.41 H new ATOM 0 HG2 ARG A 736 12.957 -20.708 5.914 1.00 23.13 H new ATOM 0 HG3 ARG A 736 11.912 -19.679 4.956 1.00 23.13 H new ATOM 0 HD2 ARG A 736 12.369 -21.490 3.546 1.00 52.11 H new ATOM 0 HD3 ARG A 736 13.437 -20.225 2.971 1.00 52.11 H new ATOM 0 HE ARG A 736 14.787 -21.815 4.966 1.00 12.51 H new ATOM 0 HH11 ARG A 736 13.774 -21.794 1.612 1.00 71.12 H new ATOM 0 HH12 ARG A 736 14.978 -22.992 1.126 1.00 71.12 H new ATOM 0 HH21 ARG A 736 16.297 -23.349 4.343 1.00 72.02 H new ATOM 0 HH22 ARG A 736 16.392 -23.864 2.655 1.00 72.02 H new ATOM 379 N ALA A 737 16.049 -18.835 7.859 1.00 41.53 N ATOM 380 CA ALA A 737 17.013 -19.645 8.605 1.00 50.42 C ATOM 381 C ALA A 737 16.462 -20.086 9.969 1.00 73.12 C ATOM 382 O ALA A 737 16.628 -21.239 10.374 1.00 74.22 O ATOM 383 CB ALA A 737 18.325 -18.895 8.766 1.00 24.13 C ATOM 0 H ALA A 737 16.349 -17.875 7.687 1.00 41.53 H new ATOM 0 HA ALA A 737 17.197 -20.551 8.027 1.00 50.42 H new ATOM 0 HB1 ALA A 737 19.031 -19.512 9.323 1.00 24.13 H new ATOM 0 HB2 ALA A 737 18.738 -18.669 7.783 1.00 24.13 H new ATOM 0 HB3 ALA A 737 18.149 -17.966 9.308 1.00 24.13 H new ATOM 389 N LYS A 738 15.809 -19.183 10.653 1.00 13.23 N ATOM 390 CA LYS A 738 15.280 -19.459 11.975 1.00 22.13 C ATOM 391 C LYS A 738 13.773 -19.345 11.988 1.00 2.03 C ATOM 392 O LYS A 738 13.086 -20.055 12.731 1.00 54.35 O ATOM 393 CB LYS A 738 15.878 -18.487 12.994 1.00 72.35 C ATOM 394 CG LYS A 738 17.391 -18.543 13.102 1.00 62.34 C ATOM 395 CD LYS A 738 17.863 -19.906 13.566 1.00 22.42 C ATOM 396 CE LYS A 738 19.365 -19.945 13.720 1.00 25.24 C ATOM 397 NZ LYS A 738 19.848 -18.954 14.704 1.00 70.24 N ATOM 0 H LYS A 738 15.626 -18.238 10.316 1.00 13.23 H new ATOM 0 HA LYS A 738 15.554 -20.479 12.243 1.00 22.13 H new ATOM 0 HB2 LYS A 738 15.582 -17.472 12.727 1.00 72.35 H new ATOM 0 HB3 LYS A 738 15.448 -18.697 13.973 1.00 72.35 H new ATOM 0 HG2 LYS A 738 17.835 -18.313 12.133 1.00 62.34 H new ATOM 0 HG3 LYS A 738 17.736 -17.780 13.800 1.00 62.34 H new ATOM 0 HD2 LYS A 738 17.392 -20.152 14.518 1.00 22.42 H new ATOM 0 HD3 LYS A 738 17.549 -20.665 12.849 1.00 22.42 H new ATOM 0 HE2 LYS A 738 19.671 -20.944 14.031 1.00 25.24 H new ATOM 0 HE3 LYS A 738 19.833 -19.755 12.754 1.00 25.24 H new ATOM 0 HZ1 LYS A 738 20.823 -19.187 14.981 1.00 70.24 H new ATOM 0 HZ2 LYS A 738 19.826 -18.005 14.280 1.00 70.24 H new ATOM 0 HZ3 LYS A 738 19.235 -18.972 15.544 1.00 70.24 H new ATOM 411 N TRP A 739 13.257 -18.468 11.170 1.00 61.31 N ATOM 412 CA TRP A 739 11.843 -18.199 11.135 1.00 43.42 C ATOM 413 C TRP A 739 11.270 -18.536 9.783 1.00 42.40 C ATOM 414 O TRP A 739 10.493 -17.760 9.194 1.00 73.03 O ATOM 415 CB TRP A 739 11.575 -16.747 11.509 1.00 12.11 C ATOM 416 CG TRP A 739 12.059 -16.418 12.882 1.00 71.32 C ATOM 417 CD1 TRP A 739 13.345 -16.188 13.254 1.00 12.35 C ATOM 418 CD2 TRP A 739 11.271 -16.290 14.064 1.00 32.54 C ATOM 419 NE1 TRP A 739 13.414 -15.951 14.584 1.00 4.51 N ATOM 420 CE2 TRP A 739 12.152 -15.996 15.114 1.00 22.31 C ATOM 421 CE3 TRP A 739 9.906 -16.399 14.339 1.00 12.05 C ATOM 422 CZ2 TRP A 739 11.719 -15.809 16.420 1.00 4.23 C ATOM 423 CZ3 TRP A 739 9.475 -16.211 15.635 1.00 5.34 C ATOM 424 CH2 TRP A 739 10.378 -15.918 16.661 1.00 1.44 C ATOM 0 H TRP A 739 13.805 -17.919 10.508 1.00 61.31 H new ATOM 0 HA TRP A 739 11.345 -18.833 11.868 1.00 43.42 H new ATOM 0 HB2 TRP A 739 12.063 -16.092 10.787 1.00 12.11 H new ATOM 0 HB3 TRP A 739 10.505 -16.549 11.446 1.00 12.11 H new ATOM 0 HD1 TRP A 739 14.192 -16.194 12.584 1.00 12.35 H new ATOM 0 HE1 TRP A 739 14.269 -15.768 15.108 1.00 4.51 H new ATOM 0 HE3 TRP A 739 9.202 -16.626 13.552 1.00 12.05 H new ATOM 0 HZ2 TRP A 739 12.415 -15.586 17.215 1.00 4.23 H new ATOM 0 HZ3 TRP A 739 8.422 -16.291 15.861 1.00 5.34 H new ATOM 0 HH2 TRP A 739 10.008 -15.775 17.666 1.00 1.44 H new ATOM 435 N ASP A 740 11.649 -19.699 9.294 1.00 44.40 N ATOM 436 CA ASP A 740 11.159 -20.238 8.023 1.00 54.51 C ATOM 437 C ASP A 740 9.630 -20.213 7.934 1.00 31.51 C ATOM 438 O ASP A 740 9.074 -19.835 6.914 1.00 41.14 O ATOM 439 CB ASP A 740 11.685 -21.683 7.806 1.00 52.04 C ATOM 440 CG ASP A 740 11.262 -22.650 8.898 1.00 73.22 C ATOM 441 OD1 ASP A 740 11.939 -22.690 9.965 1.00 54.34 O ATOM 442 OD2 ASP A 740 10.261 -23.370 8.706 1.00 70.41 O ATOM 0 H ASP A 740 12.314 -20.311 9.767 1.00 44.40 H new ATOM 0 HA ASP A 740 11.543 -19.593 7.232 1.00 54.51 H new ATOM 0 HB2 ASP A 740 11.326 -22.052 6.845 1.00 52.04 H new ATOM 0 HB3 ASP A 740 12.773 -21.661 7.752 1.00 52.04 H new ATOM 447 N THR A 741 8.973 -20.598 9.001 1.00 12.00 N ATOM 448 CA THR A 741 7.523 -20.663 9.030 1.00 32.01 C ATOM 449 C THR A 741 6.897 -19.255 9.198 1.00 34.42 C ATOM 450 O THR A 741 5.737 -19.022 8.826 1.00 13.30 O ATOM 451 CB THR A 741 7.024 -21.611 10.177 1.00 13.13 C ATOM 452 OG1 THR A 741 5.594 -21.693 10.174 1.00 12.42 O ATOM 453 CG2 THR A 741 7.501 -21.120 11.537 1.00 1.51 C ATOM 0 H THR A 741 9.422 -20.875 9.874 1.00 12.00 H new ATOM 0 HA THR A 741 7.199 -21.071 8.073 1.00 32.01 H new ATOM 0 HB THR A 741 7.442 -22.601 9.994 1.00 13.13 H new ATOM 0 HG1 THR A 741 5.299 -22.289 10.894 1.00 12.42 H new ATOM 0 HG21 THR A 741 7.141 -21.795 12.314 1.00 1.51 H new ATOM 0 HG22 THR A 741 8.591 -21.096 11.553 1.00 1.51 H new ATOM 0 HG23 THR A 741 7.113 -20.118 11.719 1.00 1.51 H new ATOM 461 N ALA A 742 7.674 -18.333 9.732 1.00 23.31 N ATOM 462 CA ALA A 742 7.169 -17.014 10.064 1.00 4.04 C ATOM 463 C ALA A 742 7.187 -16.078 8.868 1.00 3.42 C ATOM 464 O ALA A 742 6.275 -15.255 8.697 1.00 14.44 O ATOM 465 CB ALA A 742 7.958 -16.421 11.210 1.00 74.04 C ATOM 0 H ALA A 742 8.661 -18.473 9.946 1.00 23.31 H new ATOM 0 HA ALA A 742 6.129 -17.131 10.369 1.00 4.04 H new ATOM 0 HB1 ALA A 742 7.567 -15.432 11.447 1.00 74.04 H new ATOM 0 HB2 ALA A 742 7.869 -17.065 12.085 1.00 74.04 H new ATOM 0 HB3 ALA A 742 9.007 -16.338 10.925 1.00 74.04 H new ATOM 471 N ASN A 743 8.211 -16.186 8.045 1.00 70.13 N ATOM 472 CA ASN A 743 8.347 -15.279 6.902 1.00 23.33 C ATOM 473 C ASN A 743 7.895 -15.938 5.632 1.00 4.40 C ATOM 474 O ASN A 743 7.288 -15.297 4.765 1.00 75.13 O ATOM 475 CB ASN A 743 9.806 -14.831 6.741 1.00 63.51 C ATOM 476 CG ASN A 743 10.360 -14.156 7.966 1.00 2.24 C ATOM 477 OD1 ASN A 743 10.242 -12.952 8.130 1.00 54.13 O ATOM 478 ND2 ASN A 743 10.977 -14.923 8.820 1.00 71.43 N ATOM 0 H ASN A 743 8.955 -16.878 8.136 1.00 70.13 H new ATOM 0 HA ASN A 743 7.717 -14.411 7.096 1.00 23.33 H new ATOM 0 HB2 ASN A 743 10.421 -15.699 6.503 1.00 63.51 H new ATOM 0 HB3 ASN A 743 9.878 -14.148 5.895 1.00 63.51 H new ATOM 0 HD21 ASN A 743 11.384 -14.522 9.665 1.00 71.43 H new ATOM 0 HD22 ASN A 743 11.053 -15.925 8.644 1.00 71.43 H new ATOM 485 N ASN A 744 8.177 -17.207 5.510 1.00 22.43 N ATOM 486 CA ASN A 744 7.789 -17.956 4.343 1.00 64.11 C ATOM 487 C ASN A 744 6.617 -18.828 4.632 1.00 51.31 C ATOM 488 O ASN A 744 6.463 -19.319 5.749 1.00 75.00 O ATOM 489 CB ASN A 744 8.947 -18.783 3.799 1.00 31.21 C ATOM 490 CG ASN A 744 10.049 -17.926 3.220 1.00 34.45 C ATOM 491 OD1 ASN A 744 11.019 -17.582 3.906 1.00 71.24 O ATOM 492 ND2 ASN A 744 9.906 -17.559 1.965 1.00 62.01 N ATOM 0 H ASN A 744 8.680 -17.750 6.212 1.00 22.43 H new ATOM 0 HA ASN A 744 7.502 -17.236 3.577 1.00 64.11 H new ATOM 0 HB2 ASN A 744 9.354 -19.402 4.599 1.00 31.21 H new ATOM 0 HB3 ASN A 744 8.576 -19.460 3.030 1.00 31.21 H new ATOM 0 HD21 ASN A 744 10.611 -16.969 1.523 1.00 62.01 H new ATOM 0 HD22 ASN A 744 9.091 -17.865 1.434 1.00 62.01 H new ATOM 499 N PRO A 745 5.761 -19.039 3.647 1.00 65.41 N ATOM 500 CA PRO A 745 4.627 -19.918 3.790 1.00 3.43 C ATOM 501 C PRO A 745 5.042 -21.388 3.900 1.00 12.33 C ATOM 502 O PRO A 745 5.097 -21.956 4.995 1.00 53.32 O ATOM 503 CB PRO A 745 3.811 -19.675 2.501 1.00 24.42 C ATOM 504 CG PRO A 745 4.806 -19.161 1.517 1.00 43.52 C ATOM 505 CD PRO A 745 5.819 -18.406 2.306 1.00 12.32 C ATOM 0 HA PRO A 745 4.067 -19.714 4.702 1.00 3.43 H new ATOM 0 HB2 PRO A 745 3.344 -20.594 2.149 1.00 24.42 H new ATOM 0 HB3 PRO A 745 3.011 -18.954 2.669 1.00 24.42 H new ATOM 0 HG2 PRO A 745 5.271 -19.981 0.969 1.00 43.52 H new ATOM 0 HG3 PRO A 745 4.327 -18.516 0.780 1.00 43.52 H new ATOM 0 HD2 PRO A 745 6.813 -18.489 1.866 1.00 12.32 H new ATOM 0 HD3 PRO A 745 5.579 -17.344 2.354 1.00 12.32 H new ATOM 513 N LEU A 746 5.361 -21.966 2.790 1.00 64.24 N ATOM 514 CA LEU A 746 5.619 -23.367 2.707 1.00 73.02 C ATOM 515 C LEU A 746 7.100 -23.664 2.825 1.00 23.43 C ATOM 516 O LEU A 746 7.508 -24.617 3.503 1.00 41.04 O ATOM 517 CB LEU A 746 5.069 -23.891 1.387 1.00 22.42 C ATOM 518 CG LEU A 746 5.401 -25.339 1.020 1.00 12.33 C ATOM 519 CD1 LEU A 746 4.765 -26.311 2.005 1.00 61.43 C ATOM 520 CD2 LEU A 746 4.953 -25.639 -0.396 1.00 54.14 C ATOM 0 H LEU A 746 5.451 -21.472 1.902 1.00 64.24 H new ATOM 0 HA LEU A 746 5.124 -23.869 3.538 1.00 73.02 H new ATOM 0 HB2 LEU A 746 3.984 -23.787 1.407 1.00 22.42 H new ATOM 0 HB3 LEU A 746 5.436 -23.247 0.588 1.00 22.42 H new ATOM 0 HG LEU A 746 6.482 -25.467 1.076 1.00 12.33 H new ATOM 0 HD11 LEU A 746 5.016 -27.333 1.721 1.00 61.43 H new ATOM 0 HD12 LEU A 746 5.140 -26.110 3.008 1.00 61.43 H new ATOM 0 HD13 LEU A 746 3.682 -26.187 1.991 1.00 61.43 H new ATOM 0 HD21 LEU A 746 5.196 -26.672 -0.643 1.00 54.14 H new ATOM 0 HD22 LEU A 746 3.876 -25.490 -0.476 1.00 54.14 H new ATOM 0 HD23 LEU A 746 5.464 -24.971 -1.089 1.00 54.14 H new ATOM 556 N LYS A 748 9.561 -21.602 0.288 1.00 54.13 N ATOM 557 CA LYS A 748 10.006 -20.514 -0.439 1.00 72.21 C ATOM 558 C LYS A 748 8.917 -20.016 -1.305 1.00 53.14 C ATOM 559 O LYS A 748 7.831 -20.630 -1.373 1.00 60.35 O ATOM 560 CB LYS A 748 11.152 -20.929 -1.270 1.00 13.23 C ATOM 561 CG LYS A 748 12.439 -20.330 -0.831 1.00 51.55 C ATOM 562 CD LYS A 748 13.557 -21.314 -0.893 1.00 33.53 C ATOM 563 CE LYS A 748 13.827 -21.804 -2.305 1.00 11.31 C ATOM 564 NZ LYS A 748 15.047 -22.640 -2.367 1.00 2.33 N ATOM 0 HA LYS A 748 10.313 -19.718 0.239 1.00 72.21 H new ATOM 0 HB2 LYS A 748 11.237 -22.015 -1.245 1.00 13.23 H new ATOM 0 HB3 LYS A 748 10.962 -20.648 -2.306 1.00 13.23 H new ATOM 0 HG2 LYS A 748 12.674 -19.472 -1.461 1.00 51.55 H new ATOM 0 HG3 LYS A 748 12.338 -19.958 0.189 1.00 51.55 H new ATOM 0 HD2 LYS A 748 14.461 -20.856 -0.492 1.00 33.53 H new ATOM 0 HD3 LYS A 748 13.322 -22.166 -0.256 1.00 33.53 H new ATOM 0 HE2 LYS A 748 12.972 -22.379 -2.661 1.00 11.31 H new ATOM 0 HE3 LYS A 748 13.936 -20.949 -2.973 1.00 11.31 H new ATOM 0 HZ1 LYS A 748 15.201 -22.957 -3.345 1.00 2.33 H new ATOM 0 HZ2 LYS A 748 15.866 -22.083 -2.051 1.00 2.33 H new ATOM 0 HZ3 LYS A 748 14.932 -23.468 -1.749 1.00 2.33 H new ATOM 578 N GLU A 749 9.174 -18.955 -1.970 1.00 10.32 N ATOM 579 CA GLU A 749 8.199 -18.342 -2.855 1.00 24.43 C ATOM 580 C GLU A 749 7.898 -19.258 -4.045 1.00 41.34 C ATOM 581 O GLU A 749 6.739 -19.585 -4.322 1.00 74.10 O ATOM 582 CB GLU A 749 8.703 -16.965 -3.349 1.00 12.23 C ATOM 583 CG GLU A 749 10.067 -17.005 -4.051 1.00 15.43 C ATOM 584 CD GLU A 749 10.434 -15.703 -4.682 1.00 11.34 C ATOM 585 OE1 GLU A 749 9.603 -15.150 -5.433 1.00 51.12 O ATOM 586 OE2 GLU A 749 11.569 -15.224 -4.456 1.00 2.32 O ATOM 0 H GLU A 749 10.068 -18.466 -1.931 1.00 10.32 H new ATOM 0 HA GLU A 749 7.277 -18.192 -2.294 1.00 24.43 H new ATOM 0 HB2 GLU A 749 7.967 -16.547 -4.035 1.00 12.23 H new ATOM 0 HB3 GLU A 749 8.766 -16.288 -2.497 1.00 12.23 H new ATOM 0 HG2 GLU A 749 10.834 -17.281 -3.328 1.00 15.43 H new ATOM 0 HG3 GLU A 749 10.054 -17.782 -4.815 1.00 15.43 H new