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+ 180:sc= 0 (180deg=0) USER MOD Single : A 729 LYS NZ :NH3+ 170:sc=-0.00546 (180deg=-0.106) USER MOD Single : A 738 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0544) USER MOD Single : A 741 THR OG1 : rot 180:sc= 0 USER MOD Single : A 743 ASN : amide:sc= -2.41! C(o=-2.4!,f=-1.4!) USER MOD Single : A 744 ASN : amide:sc= -0.74 K(o=-0.74,f=-1.7) USER MOD Single : A 748 LYS NZ :NH3+ 174:sc= 0.147 (180deg=-0.128) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 723 10.916 -6.101 -7.221 1.00 51.41 N ATOM 132 CA ASP A 723 12.271 -5.885 -6.686 1.00 23.12 C ATOM 133 C ASP A 723 12.688 -6.990 -5.739 1.00 34.12 C ATOM 134 O ASP A 723 13.813 -6.996 -5.245 1.00 43.10 O ATOM 135 CB ASP A 723 12.387 -4.523 -5.981 1.00 41.24 C ATOM 136 CG ASP A 723 12.363 -3.350 -6.931 1.00 65.11 C ATOM 137 OD1 ASP A 723 13.385 -3.095 -7.596 1.00 63.32 O ATOM 138 OD2 ASP A 723 11.329 -2.669 -7.011 1.00 60.22 O ATOM 0 HA ASP A 723 12.947 -5.896 -7.541 1.00 23.12 H new ATOM 0 HB2 ASP A 723 11.568 -4.420 -5.269 1.00 41.24 H new ATOM 0 HB3 ASP A 723 13.314 -4.497 -5.408 1.00 41.24 H new ATOM 143 N ARG A 724 11.788 -7.928 -5.493 1.00 3.51 N ATOM 144 CA ARG A 724 12.034 -9.004 -4.546 1.00 4.41 C ATOM 145 C ARG A 724 13.218 -9.863 -4.952 1.00 21.14 C ATOM 146 O ARG A 724 14.033 -10.235 -4.128 1.00 12.34 O ATOM 147 CB ARG A 724 10.781 -9.865 -4.341 1.00 20.42 C ATOM 148 CG ARG A 724 10.931 -10.876 -3.230 1.00 52.52 C ATOM 149 CD ARG A 724 9.621 -11.512 -2.857 1.00 50.32 C ATOM 150 NE ARG A 724 9.758 -12.311 -1.631 1.00 21.22 N ATOM 151 CZ ARG A 724 8.752 -12.657 -0.813 1.00 72.05 C ATOM 152 NH1 ARG A 724 7.489 -12.347 -1.118 1.00 3.13 N ATOM 153 NH2 ARG A 724 9.014 -13.324 0.302 1.00 34.32 N ATOM 0 H ARG A 724 10.872 -7.966 -5.941 1.00 3.51 H new ATOM 0 HA ARG A 724 12.284 -8.535 -3.594 1.00 4.41 H new ATOM 0 HB2 ARG A 724 9.934 -9.216 -4.121 1.00 20.42 H new ATOM 0 HB3 ARG A 724 10.550 -10.387 -5.270 1.00 20.42 H new ATOM 0 HG2 ARG A 724 11.633 -11.650 -3.539 1.00 52.52 H new ATOM 0 HG3 ARG A 724 11.358 -10.389 -2.354 1.00 52.52 H new ATOM 0 HD2 ARG A 724 8.866 -10.740 -2.711 1.00 50.32 H new ATOM 0 HD3 ARG A 724 9.274 -12.146 -3.673 1.00 50.32 H new ATOM 0 HE ARG A 724 10.695 -12.629 -1.381 1.00 21.22 H new ATOM 0 HH11 ARG A 724 7.282 -11.842 -1.980 1.00 3.13 H new ATOM 0 HH12 ARG A 724 6.732 -12.615 -0.489 1.00 3.13 H new ATOM 0 HH21 ARG A 724 9.976 -13.571 0.534 1.00 34.32 H new ATOM 0 HH22 ARG A 724 8.254 -13.590 0.928 1.00 34.32 H new ATOM 167 N LYS A 725 13.311 -10.136 -6.207 1.00 15.00 N ATOM 168 CA LYS A 725 14.385 -10.958 -6.749 1.00 34.03 C ATOM 169 C LYS A 725 15.744 -10.269 -6.641 1.00 52.20 C ATOM 170 O LYS A 725 16.791 -10.923 -6.701 1.00 10.20 O ATOM 171 CB LYS A 725 14.077 -11.339 -8.183 1.00 51.40 C ATOM 172 CG LYS A 725 13.655 -10.169 -9.053 1.00 72.25 C ATOM 173 CD LYS A 725 12.544 -10.568 -9.997 1.00 63.34 C ATOM 174 CE LYS A 725 11.295 -11.008 -9.223 1.00 22.22 C ATOM 175 NZ LYS A 725 10.201 -11.411 -10.129 1.00 75.43 N ATOM 0 H LYS A 725 12.649 -9.802 -6.907 1.00 15.00 H new ATOM 0 HA LYS A 725 14.445 -11.867 -6.150 1.00 34.03 H new ATOM 0 HB2 LYS A 725 14.959 -11.806 -8.622 1.00 51.40 H new ATOM 0 HB3 LYS A 725 13.284 -12.087 -8.188 1.00 51.40 H new ATOM 0 HG2 LYS A 725 13.323 -9.344 -8.423 1.00 72.25 H new ATOM 0 HG3 LYS A 725 14.511 -9.809 -9.624 1.00 72.25 H new ATOM 0 HD2 LYS A 725 12.296 -9.729 -10.647 1.00 63.34 H new ATOM 0 HD3 LYS A 725 12.883 -11.381 -10.640 1.00 63.34 H new ATOM 0 HE2 LYS A 725 11.549 -11.841 -8.567 1.00 22.22 H new ATOM 0 HE3 LYS A 725 10.956 -10.191 -8.585 1.00 22.22 H new ATOM 0 HZ1 LYS A 725 9.375 -11.701 -9.568 1.00 75.43 H new ATOM 0 HZ2 LYS A 725 9.941 -10.609 -10.738 1.00 75.43 H new ATOM 0 HZ3 LYS A 725 10.515 -12.207 -10.720 1.00 75.43 H new ATOM 189 N GLU A 726 15.729 -8.973 -6.493 1.00 21.14 N ATOM 190 CA GLU A 726 16.936 -8.233 -6.371 1.00 42.13 C ATOM 191 C GLU A 726 17.171 -7.817 -4.919 1.00 60.22 C ATOM 192 O GLU A 726 17.976 -8.422 -4.223 1.00 52.42 O ATOM 193 CB GLU A 726 16.919 -7.010 -7.290 1.00 34.14 C ATOM 194 CG GLU A 726 18.226 -6.224 -7.319 1.00 50.41 C ATOM 195 CD GLU A 726 19.408 -7.069 -7.729 1.00 61.52 C ATOM 196 OE1 GLU A 726 19.416 -7.579 -8.866 1.00 71.21 O ATOM 197 OE2 GLU A 726 20.350 -7.220 -6.918 1.00 41.45 O ATOM 0 H GLU A 726 14.879 -8.410 -6.455 1.00 21.14 H new ATOM 0 HA GLU A 726 17.761 -8.876 -6.678 1.00 42.13 H new ATOM 0 HB2 GLU A 726 16.683 -7.335 -8.303 1.00 34.14 H new ATOM 0 HB3 GLU A 726 16.116 -6.344 -6.974 1.00 34.14 H new ATOM 0 HG2 GLU A 726 18.126 -5.387 -8.010 1.00 50.41 H new ATOM 0 HG3 GLU A 726 18.412 -5.801 -6.332 1.00 50.41 H new ATOM 204 N PHE A 727 16.434 -6.810 -4.463 1.00 13.41 N ATOM 205 CA PHE A 727 16.660 -6.230 -3.146 1.00 31.44 C ATOM 206 C PHE A 727 16.086 -7.080 -2.031 1.00 42.22 C ATOM 207 O PHE A 727 16.781 -7.399 -1.074 1.00 34.11 O ATOM 208 CB PHE A 727 16.117 -4.800 -3.065 1.00 71.03 C ATOM 209 CG PHE A 727 16.175 -4.210 -1.671 1.00 5.22 C ATOM 210 CD1 PHE A 727 17.363 -4.190 -0.957 1.00 13.43 C ATOM 211 CD2 PHE A 727 15.042 -3.695 -1.080 1.00 51.22 C ATOM 212 CE1 PHE A 727 17.411 -3.667 0.310 1.00 72.12 C ATOM 213 CE2 PHE A 727 15.087 -3.170 0.191 1.00 70.12 C ATOM 214 CZ PHE A 727 16.270 -3.155 0.885 1.00 24.25 C ATOM 0 H PHE A 727 15.674 -6.378 -4.988 1.00 13.41 H new ATOM 0 HA PHE A 727 17.741 -6.199 -3.006 1.00 31.44 H new ATOM 0 HB2 PHE A 727 16.686 -4.165 -3.744 1.00 71.03 H new ATOM 0 HB3 PHE A 727 15.084 -4.792 -3.412 1.00 71.03 H new ATOM 0 HD1 PHE A 727 18.261 -4.591 -1.403 1.00 13.43 H new ATOM 0 HD2 PHE A 727 14.107 -3.703 -1.621 1.00 51.22 H new ATOM 0 HE1 PHE A 727 18.343 -3.657 0.856 1.00 72.12 H new ATOM 0 HE2 PHE A 727 14.191 -2.770 0.642 1.00 70.12 H new ATOM 0 HZ PHE A 727 16.306 -2.742 1.882 1.00 24.25 H new ATOM 224 N ALA A 728 14.818 -7.443 -2.155 1.00 3.24 N ATOM 225 CA ALA A 728 14.130 -8.191 -1.101 1.00 74.11 C ATOM 226 C ALA A 728 14.856 -9.465 -0.760 1.00 11.22 C ATOM 227 O ALA A 728 14.883 -9.871 0.378 1.00 62.14 O ATOM 228 CB ALA A 728 12.708 -8.481 -1.491 1.00 35.42 C ATOM 0 H ALA A 728 14.242 -7.235 -2.971 1.00 3.24 H new ATOM 0 HA ALA A 728 14.123 -7.565 -0.209 1.00 74.11 H new ATOM 0 HB1 ALA A 728 12.218 -9.037 -0.692 1.00 35.42 H new ATOM 0 HB2 ALA A 728 12.178 -7.543 -1.658 1.00 35.42 H new ATOM 0 HB3 ALA A 728 12.695 -9.073 -2.406 1.00 35.42 H new ATOM 234 N LYS A 729 15.462 -10.077 -1.756 1.00 35.20 N ATOM 235 CA LYS A 729 16.214 -11.296 -1.565 1.00 32.41 C ATOM 236 C LYS A 729 17.326 -11.117 -0.512 1.00 31.11 C ATOM 237 O LYS A 729 17.604 -12.026 0.255 1.00 22.20 O ATOM 238 CB LYS A 729 16.791 -11.798 -2.910 1.00 11.21 C ATOM 239 CG LYS A 729 17.652 -13.063 -2.806 1.00 52.25 C ATOM 240 CD LYS A 729 16.895 -14.218 -2.151 1.00 62.20 C ATOM 241 CE LYS A 729 15.731 -14.693 -2.999 1.00 71.14 C ATOM 242 NZ LYS A 729 16.178 -15.313 -4.268 1.00 13.43 N ATOM 0 H LYS A 729 15.446 -9.742 -2.719 1.00 35.20 H new ATOM 0 HA LYS A 729 15.529 -12.054 -1.185 1.00 32.41 H new ATOM 0 HB2 LYS A 729 15.965 -11.992 -3.594 1.00 11.21 H new ATOM 0 HB3 LYS A 729 17.391 -11.002 -3.352 1.00 11.21 H new ATOM 0 HG2 LYS A 729 17.979 -13.362 -3.802 1.00 52.25 H new ATOM 0 HG3 LYS A 729 18.550 -12.844 -2.228 1.00 52.25 H new ATOM 0 HD2 LYS A 729 17.580 -15.048 -1.979 1.00 62.20 H new ATOM 0 HD3 LYS A 729 16.526 -13.902 -1.175 1.00 62.20 H new ATOM 0 HE2 LYS A 729 15.142 -15.414 -2.432 1.00 71.14 H new ATOM 0 HE3 LYS A 729 15.077 -13.850 -3.220 1.00 71.14 H new ATOM 0 HZ1 LYS A 729 15.369 -15.772 -4.734 1.00 13.43 H new ATOM 0 HZ2 LYS A 729 16.568 -14.580 -4.894 1.00 13.43 H new ATOM 0 HZ3 LYS A 729 16.911 -16.023 -4.068 1.00 13.43 H new ATOM 256 N PHE A 730 17.918 -9.929 -0.472 1.00 61.14 N ATOM 257 CA PHE A 730 18.972 -9.630 0.491 1.00 51.33 C ATOM 258 C PHE A 730 18.467 -9.740 1.894 1.00 71.11 C ATOM 259 O PHE A 730 19.016 -10.491 2.705 1.00 2.51 O ATOM 260 CB PHE A 730 19.533 -8.246 0.266 1.00 70.35 C ATOM 261 CG PHE A 730 20.443 -8.140 -0.897 1.00 24.14 C ATOM 262 CD1 PHE A 730 21.777 -8.470 -0.775 1.00 52.54 C ATOM 263 CD2 PHE A 730 19.977 -7.712 -2.105 1.00 5.11 C ATOM 264 CE1 PHE A 730 22.629 -8.368 -1.853 1.00 10.43 C ATOM 265 CE2 PHE A 730 20.819 -7.607 -3.192 1.00 24.32 C ATOM 266 CZ PHE A 730 22.147 -7.936 -3.064 1.00 34.32 C ATOM 0 H PHE A 730 17.686 -9.156 -1.096 1.00 61.14 H new ATOM 0 HA PHE A 730 19.764 -10.364 0.342 1.00 51.33 H new ATOM 0 HB2 PHE A 730 18.706 -7.549 0.130 1.00 70.35 H new ATOM 0 HB3 PHE A 730 20.069 -7.934 1.162 1.00 70.35 H new ATOM 0 HD1 PHE A 730 22.158 -8.812 0.176 1.00 52.54 H new ATOM 0 HD2 PHE A 730 18.934 -7.452 -2.212 1.00 5.11 H new ATOM 0 HE1 PHE A 730 23.672 -8.627 -1.746 1.00 10.43 H new ATOM 0 HE2 PHE A 730 20.435 -7.267 -4.142 1.00 24.32 H new ATOM 0 HZ PHE A 730 22.809 -7.855 -3.913 1.00 34.32 H new ATOM 276 N GLU A 731 17.419 -9.002 2.195 1.00 1.21 N ATOM 277 CA GLU A 731 16.844 -9.047 3.511 1.00 71.44 C ATOM 278 C GLU A 731 16.263 -10.415 3.783 1.00 64.12 C ATOM 279 O GLU A 731 16.262 -10.875 4.912 1.00 43.34 O ATOM 280 CB GLU A 731 15.781 -7.953 3.702 1.00 22.33 C ATOM 281 CG GLU A 731 14.559 -8.114 2.828 1.00 2.32 C ATOM 282 CD GLU A 731 13.557 -7.011 3.005 1.00 71.35 C ATOM 283 OE1 GLU A 731 13.845 -5.875 2.597 1.00 70.11 O ATOM 284 OE2 GLU A 731 12.458 -7.273 3.560 1.00 55.33 O ATOM 0 H GLU A 731 16.954 -8.368 1.545 1.00 1.21 H new ATOM 0 HA GLU A 731 17.640 -8.856 4.231 1.00 71.44 H new ATOM 0 HB2 GLU A 731 15.468 -7.945 4.746 1.00 22.33 H new ATOM 0 HB3 GLU A 731 16.234 -6.983 3.498 1.00 22.33 H new ATOM 0 HG2 GLU A 731 14.869 -8.150 1.784 1.00 2.32 H new ATOM 0 HG3 GLU A 731 14.083 -9.068 3.052 1.00 2.32 H new ATOM 291 N GLU A 732 15.792 -11.085 2.714 1.00 62.41 N ATOM 292 CA GLU A 732 15.225 -12.413 2.839 1.00 1.40 C ATOM 293 C GLU A 732 16.248 -13.416 3.279 1.00 65.40 C ATOM 294 O GLU A 732 15.922 -14.356 3.948 1.00 12.25 O ATOM 295 CB GLU A 732 14.537 -12.879 1.556 1.00 73.31 C ATOM 296 CG GLU A 732 13.196 -12.212 1.300 1.00 14.12 C ATOM 297 CD GLU A 732 12.322 -12.998 0.357 1.00 24.43 C ATOM 298 OE1 GLU A 732 11.563 -13.881 0.839 1.00 12.02 O ATOM 299 OE2 GLU A 732 12.362 -12.745 -0.856 1.00 62.43 O ATOM 0 H GLU A 732 15.799 -10.717 1.763 1.00 62.41 H new ATOM 0 HA GLU A 732 14.461 -12.342 3.613 1.00 1.40 H new ATOM 0 HB2 GLU A 732 15.196 -12.684 0.710 1.00 73.31 H new ATOM 0 HB3 GLU A 732 14.392 -13.958 1.604 1.00 73.31 H new ATOM 0 HG2 GLU A 732 12.674 -12.081 2.248 1.00 14.12 H new ATOM 0 HG3 GLU A 732 13.363 -11.217 0.888 1.00 14.12 H new ATOM 306 N GLU A 733 17.499 -13.209 2.892 1.00 44.53 N ATOM 307 CA GLU A 733 18.574 -14.102 3.316 1.00 23.43 C ATOM 308 C GLU A 733 18.631 -14.187 4.837 1.00 62.22 C ATOM 309 O GLU A 733 18.639 -15.266 5.398 1.00 24.25 O ATOM 310 CB GLU A 733 19.916 -13.642 2.757 1.00 32.54 C ATOM 311 CG GLU A 733 19.988 -13.670 1.250 1.00 11.20 C ATOM 312 CD GLU A 733 21.338 -13.277 0.725 1.00 43.25 C ATOM 313 OE1 GLU A 733 22.240 -14.139 0.698 1.00 70.22 O ATOM 314 OE2 GLU A 733 21.515 -12.105 0.335 1.00 55.24 O ATOM 0 H GLU A 733 17.795 -12.440 2.291 1.00 44.53 H new ATOM 0 HA GLU A 733 18.364 -15.096 2.921 1.00 23.43 H new ATOM 0 HB2 GLU A 733 20.115 -12.627 3.102 1.00 32.54 H new ATOM 0 HB3 GLU A 733 20.705 -14.277 3.161 1.00 32.54 H new ATOM 0 HG2 GLU A 733 19.744 -14.672 0.898 1.00 11.20 H new ATOM 0 HG3 GLU A 733 19.234 -12.996 0.842 1.00 11.20 H new ATOM 321 N ARG A 734 18.668 -13.042 5.480 1.00 63.40 N ATOM 322 CA ARG A 734 18.661 -12.972 6.932 1.00 15.21 C ATOM 323 C ARG A 734 17.267 -13.298 7.499 1.00 74.23 C ATOM 324 O ARG A 734 17.138 -14.022 8.492 1.00 44.34 O ATOM 325 CB ARG A 734 19.121 -11.583 7.402 1.00 61.41 C ATOM 326 CG ARG A 734 19.233 -11.429 8.917 1.00 62.22 C ATOM 327 CD ARG A 734 20.220 -12.425 9.513 1.00 2.31 C ATOM 328 NE ARG A 734 20.429 -12.202 10.956 1.00 53.03 N ATOM 329 CZ ARG A 734 21.211 -12.970 11.742 1.00 44.34 C ATOM 330 NH1 ARG A 734 21.821 -14.031 11.239 1.00 44.43 N ATOM 331 NH2 ARG A 734 21.374 -12.668 13.026 1.00 55.23 N ATOM 0 H ARG A 734 18.704 -12.134 5.018 1.00 63.40 H new ATOM 0 HA ARG A 734 19.359 -13.720 7.309 1.00 15.21 H new ATOM 0 HB2 ARG A 734 20.091 -11.366 6.955 1.00 61.41 H new ATOM 0 HB3 ARG A 734 18.422 -10.836 7.025 1.00 61.41 H new ATOM 0 HG2 ARG A 734 19.550 -10.414 9.157 1.00 62.22 H new ATOM 0 HG3 ARG A 734 18.252 -11.572 9.371 1.00 62.22 H new ATOM 0 HD2 ARG A 734 19.853 -13.439 9.353 1.00 2.31 H new ATOM 0 HD3 ARG A 734 21.174 -12.345 8.992 1.00 2.31 H new ATOM 0 HE ARG A 734 19.949 -11.413 11.389 1.00 53.03 H new ATOM 0 HH11 ARG A 734 21.700 -14.270 10.255 1.00 44.43 H new ATOM 0 HH12 ARG A 734 22.412 -14.610 11.836 1.00 44.43 H new ATOM 0 HH21 ARG A 734 20.907 -11.852 13.421 1.00 55.23 H new ATOM 0 HH22 ARG A 734 21.966 -13.252 13.616 1.00 55.23 H new ATOM 345 N ALA A 735 16.241 -12.761 6.858 1.00 21.44 N ATOM 346 CA ALA A 735 14.859 -12.910 7.323 1.00 61.04 C ATOM 347 C ALA A 735 14.411 -14.354 7.302 1.00 42.13 C ATOM 348 O ALA A 735 13.947 -14.894 8.313 1.00 41.24 O ATOM 349 CB ALA A 735 13.919 -12.052 6.474 1.00 63.11 C ATOM 0 H ALA A 735 16.335 -12.211 6.004 1.00 21.44 H new ATOM 0 HA ALA A 735 14.821 -12.569 8.357 1.00 61.04 H new ATOM 0 HB1 ALA A 735 12.896 -12.172 6.830 1.00 63.11 H new ATOM 0 HB2 ALA A 735 14.211 -11.005 6.554 1.00 63.11 H new ATOM 0 HB3 ALA A 735 13.980 -12.367 5.432 1.00 63.11 H new ATOM 355 N ARG A 736 14.572 -14.980 6.177 1.00 73.34 N ATOM 356 CA ARG A 736 14.104 -16.325 5.969 1.00 52.44 C ATOM 357 C ARG A 736 15.055 -17.337 6.627 1.00 42.14 C ATOM 358 O ARG A 736 14.740 -18.516 6.745 1.00 34.54 O ATOM 359 CB ARG A 736 13.992 -16.599 4.468 1.00 72.03 C ATOM 360 CG ARG A 736 13.245 -17.847 4.119 1.00 42.12 C ATOM 361 CD ARG A 736 13.385 -18.179 2.649 1.00 64.13 C ATOM 362 NE ARG A 736 12.871 -17.118 1.774 1.00 4.22 N ATOM 363 CZ ARG A 736 12.894 -17.172 0.434 1.00 14.35 C ATOM 364 NH1 ARG A 736 13.449 -18.219 -0.184 1.00 71.31 N ATOM 365 NH2 ARG A 736 12.395 -16.176 -0.282 1.00 21.20 N ATOM 0 H ARG A 736 15.036 -14.571 5.366 1.00 73.34 H new ATOM 0 HA ARG A 736 13.122 -16.434 6.429 1.00 52.44 H new ATOM 0 HB2 ARG A 736 13.499 -15.751 3.993 1.00 72.03 H new ATOM 0 HB3 ARG A 736 14.996 -16.662 4.047 1.00 72.03 H new ATOM 0 HG2 ARG A 736 13.619 -18.677 4.719 1.00 42.12 H new ATOM 0 HG3 ARG A 736 12.191 -17.724 4.367 1.00 42.12 H new ATOM 0 HD2 ARG A 736 14.436 -18.355 2.420 1.00 64.13 H new ATOM 0 HD3 ARG A 736 12.853 -19.107 2.439 1.00 64.13 H new ATOM 0 HE ARG A 736 12.472 -16.288 2.212 1.00 4.22 H new ATOM 0 HH11 ARG A 736 13.855 -18.978 0.363 1.00 71.31 H new ATOM 0 HH12 ARG A 736 13.466 -18.259 -1.203 1.00 71.31 H new ATOM 0 HH21 ARG A 736 11.991 -15.364 0.185 1.00 21.20 H new ATOM 0 HH22 ARG A 736 12.414 -16.221 -1.301 1.00 21.20 H new ATOM 379 N ALA A 737 16.210 -16.861 7.054 1.00 5.14 N ATOM 380 CA ALA A 737 17.187 -17.721 7.715 1.00 44.21 C ATOM 381 C ALA A 737 16.676 -18.201 9.056 1.00 55.52 C ATOM 382 O ALA A 737 16.893 -19.349 9.442 1.00 44.35 O ATOM 383 CB ALA A 737 18.501 -16.989 7.899 1.00 12.12 C ATOM 0 H ALA A 737 16.498 -15.887 6.958 1.00 5.14 H new ATOM 0 HA ALA A 737 17.348 -18.590 7.077 1.00 44.21 H new ATOM 0 HB1 ALA A 737 19.217 -17.645 8.393 1.00 12.12 H new ATOM 0 HB2 ALA A 737 18.892 -16.693 6.926 1.00 12.12 H new ATOM 0 HB3 ALA A 737 18.340 -16.101 8.511 1.00 12.12 H new ATOM 389 N LYS A 738 15.983 -17.336 9.751 1.00 4.20 N ATOM 390 CA LYS A 738 15.551 -17.629 11.090 1.00 41.41 C ATOM 391 C LYS A 738 14.050 -17.634 11.192 1.00 4.02 C ATOM 392 O LYS A 738 13.482 -18.243 12.095 1.00 34.10 O ATOM 393 CB LYS A 738 16.150 -16.612 12.074 1.00 4.12 C ATOM 394 CG LYS A 738 17.681 -16.538 12.043 1.00 33.43 C ATOM 395 CD LYS A 738 18.320 -17.900 12.326 1.00 33.44 C ATOM 396 CE LYS A 738 17.973 -18.410 13.718 1.00 11.34 C ATOM 397 NZ LYS A 738 18.583 -17.586 14.782 1.00 62.25 N ATOM 0 H LYS A 738 15.705 -16.417 9.407 1.00 4.20 H new ATOM 0 HA LYS A 738 15.906 -18.626 11.349 1.00 41.41 H new ATOM 0 HB2 LYS A 738 15.745 -15.625 11.851 1.00 4.12 H new ATOM 0 HB3 LYS A 738 15.830 -16.868 13.084 1.00 4.12 H new ATOM 0 HG2 LYS A 738 18.008 -16.178 11.067 1.00 33.43 H new ATOM 0 HG3 LYS A 738 18.025 -15.814 12.782 1.00 33.43 H new ATOM 0 HD2 LYS A 738 17.984 -18.621 11.581 1.00 33.44 H new ATOM 0 HD3 LYS A 738 19.403 -17.821 12.227 1.00 33.44 H new ATOM 0 HE2 LYS A 738 16.890 -18.416 13.841 1.00 11.34 H new ATOM 0 HE3 LYS A 738 18.311 -19.441 13.820 1.00 11.34 H new ATOM 0 HZ1 LYS A 738 18.420 -18.035 15.706 1.00 62.25 H new ATOM 0 HZ2 LYS A 738 19.606 -17.503 14.613 1.00 62.25 H new ATOM 0 HZ3 LYS A 738 18.153 -16.639 14.777 1.00 62.25 H new ATOM 411 N TRP A 739 13.404 -16.969 10.274 1.00 34.15 N ATOM 412 CA TRP A 739 11.971 -16.860 10.299 1.00 1.54 C ATOM 413 C TRP A 739 11.381 -17.249 8.954 1.00 3.31 C ATOM 414 O TRP A 739 10.478 -16.581 8.436 1.00 55.51 O ATOM 415 CB TRP A 739 11.548 -15.434 10.700 1.00 22.33 C ATOM 416 CG TRP A 739 12.098 -14.997 12.027 1.00 73.04 C ATOM 417 CD1 TRP A 739 13.366 -14.561 12.283 1.00 73.44 C ATOM 418 CD2 TRP A 739 11.402 -14.948 13.275 1.00 73.42 C ATOM 419 NE1 TRP A 739 13.509 -14.274 13.604 1.00 62.35 N ATOM 420 CE2 TRP A 739 12.316 -14.490 14.240 1.00 53.42 C ATOM 421 CE3 TRP A 739 10.098 -15.251 13.671 1.00 41.31 C ATOM 422 CZ2 TRP A 739 11.969 -14.326 15.578 1.00 63.21 C ATOM 423 CZ3 TRP A 739 9.753 -15.084 14.997 1.00 70.05 C ATOM 424 CH2 TRP A 739 10.686 -14.626 15.937 1.00 61.22 C ATOM 0 H TRP A 739 13.852 -16.490 9.493 1.00 34.15 H new ATOM 0 HA TRP A 739 11.582 -17.551 11.047 1.00 1.54 H new ATOM 0 HB2 TRP A 739 11.878 -14.736 9.931 1.00 22.33 H new ATOM 0 HB3 TRP A 739 10.460 -15.382 10.732 1.00 22.33 H new ATOM 0 HD1 TRP A 739 14.145 -14.459 11.542 1.00 73.44 H new ATOM 0 HE1 TRP A 739 14.367 -13.950 14.050 1.00 62.35 H new ATOM 0 HE3 TRP A 739 9.374 -15.609 12.954 1.00 41.31 H new ATOM 0 HZ2 TRP A 739 12.687 -13.975 16.304 1.00 63.21 H new ATOM 0 HZ3 TRP A 739 8.746 -15.310 15.316 1.00 70.05 H new ATOM 0 HH2 TRP A 739 10.384 -14.508 16.967 1.00 61.22 H new ATOM 435 N ASP A 740 11.898 -18.334 8.397 1.00 61.34 N ATOM 436 CA ASP A 740 11.408 -18.905 7.107 1.00 12.42 C ATOM 437 C ASP A 740 9.913 -19.135 7.146 1.00 33.44 C ATOM 438 O ASP A 740 9.186 -18.732 6.238 1.00 33.44 O ATOM 439 CB ASP A 740 12.128 -20.237 6.828 1.00 4.21 C ATOM 440 CG ASP A 740 11.634 -20.967 5.585 1.00 33.41 C ATOM 441 OD1 ASP A 740 12.147 -20.688 4.486 1.00 31.15 O ATOM 442 OD2 ASP A 740 10.774 -21.859 5.719 1.00 51.42 O ATOM 0 H ASP A 740 12.669 -18.859 8.810 1.00 61.34 H new ATOM 0 HA ASP A 740 11.624 -18.192 6.311 1.00 12.42 H new ATOM 0 HB2 ASP A 740 13.196 -20.044 6.722 1.00 4.21 H new ATOM 0 HB3 ASP A 740 12.006 -20.891 7.692 1.00 4.21 H new ATOM 447 N THR A 741 9.456 -19.755 8.201 1.00 2.25 N ATOM 448 CA THR A 741 8.061 -20.087 8.335 1.00 75.20 C ATOM 449 C THR A 741 7.210 -18.822 8.640 1.00 52.51 C ATOM 450 O THR A 741 5.993 -18.795 8.388 1.00 71.12 O ATOM 451 CB THR A 741 7.835 -21.187 9.441 1.00 2.35 C ATOM 452 OG1 THR A 741 6.505 -21.707 9.353 1.00 41.31 O ATOM 453 CG2 THR A 741 8.066 -20.623 10.841 1.00 20.24 C ATOM 0 H THR A 741 10.036 -20.043 8.989 1.00 2.25 H new ATOM 0 HA THR A 741 7.731 -20.498 7.381 1.00 75.20 H new ATOM 0 HB THR A 741 8.556 -21.986 9.267 1.00 2.35 H new ATOM 0 HG1 THR A 741 6.375 -22.391 10.043 1.00 41.31 H new ATOM 0 HG21 THR A 741 7.902 -21.407 11.581 1.00 20.24 H new ATOM 0 HG22 THR A 741 9.089 -20.257 10.921 1.00 20.24 H new ATOM 0 HG23 THR A 741 7.372 -19.803 11.022 1.00 20.24 H new ATOM 461 N ALA A 742 7.861 -17.789 9.158 1.00 12.12 N ATOM 462 CA ALA A 742 7.170 -16.591 9.597 1.00 50.30 C ATOM 463 C ALA A 742 6.995 -15.565 8.466 1.00 0.23 C ATOM 464 O ALA A 742 5.879 -15.123 8.194 1.00 13.01 O ATOM 465 CB ALA A 742 7.886 -15.968 10.780 1.00 4.34 C ATOM 0 H ALA A 742 8.873 -17.760 9.284 1.00 12.12 H new ATOM 0 HA ALA A 742 6.170 -16.894 9.907 1.00 50.30 H new ATOM 0 HB1 ALA A 742 7.354 -15.071 11.096 1.00 4.34 H new ATOM 0 HB2 ALA A 742 7.916 -16.681 11.604 1.00 4.34 H new ATOM 0 HB3 ALA A 742 8.903 -15.704 10.492 1.00 4.34 H new ATOM 471 N ASN A 743 8.102 -15.194 7.807 1.00 0.02 N ATOM 472 CA ASN A 743 8.060 -14.126 6.761 1.00 3.21 C ATOM 473 C ASN A 743 7.376 -14.604 5.529 1.00 31.01 C ATOM 474 O ASN A 743 6.669 -13.843 4.852 1.00 62.44 O ATOM 475 CB ASN A 743 9.477 -13.658 6.376 1.00 15.21 C ATOM 476 CG ASN A 743 10.236 -13.046 7.505 1.00 53.14 C ATOM 477 OD1 ASN A 743 10.153 -11.846 7.753 1.00 24.41 O ATOM 478 ND2 ASN A 743 10.985 -13.838 8.177 1.00 21.54 N ATOM 0 H ASN A 743 9.025 -15.599 7.964 1.00 0.02 H new ATOM 0 HA ASN A 743 7.505 -13.293 7.192 1.00 3.21 H new ATOM 0 HB2 ASN A 743 10.039 -14.509 5.992 1.00 15.21 H new ATOM 0 HB3 ASN A 743 9.403 -12.933 5.565 1.00 15.21 H new ATOM 0 HD21 ASN A 743 11.542 -13.478 8.952 1.00 21.54 H new ATOM 0 HD22 ASN A 743 11.024 -14.829 7.937 1.00 21.54 H new ATOM 485 N ASN A 744 7.565 -15.848 5.224 1.00 32.45 N ATOM 486 CA ASN A 744 7.022 -16.413 4.035 1.00 51.32 C ATOM 487 C ASN A 744 5.655 -16.974 4.276 1.00 53.44 C ATOM 488 O ASN A 744 5.348 -17.437 5.384 1.00 61.20 O ATOM 489 CB ASN A 744 7.947 -17.470 3.475 1.00 24.44 C ATOM 490 CG ASN A 744 9.209 -16.876 2.866 1.00 54.31 C ATOM 491 OD1 ASN A 744 10.211 -16.673 3.548 1.00 14.22 O ATOM 492 ND2 ASN A 744 9.163 -16.598 1.586 1.00 12.52 N ATOM 0 H ASN A 744 8.102 -16.501 5.795 1.00 32.45 H new ATOM 0 HA ASN A 744 6.928 -15.615 3.298 1.00 51.32 H new ATOM 0 HB2 ASN A 744 8.222 -18.165 4.269 1.00 24.44 H new ATOM 0 HB3 ASN A 744 7.418 -18.046 2.716 1.00 24.44 H new ATOM 0 HD21 ASN A 744 9.978 -16.198 1.121 1.00 12.52 H new ATOM 0 HD22 ASN A 744 8.312 -16.781 1.055 1.00 12.52 H new ATOM 499 N PRO A 745 4.784 -16.916 3.257 1.00 32.32 N ATOM 500 CA PRO A 745 3.420 -17.416 3.355 1.00 64.41 C ATOM 501 C PRO A 745 3.363 -18.915 3.635 1.00 1.22 C ATOM 502 O PRO A 745 3.072 -19.340 4.764 1.00 35.34 O ATOM 503 CB PRO A 745 2.816 -17.089 1.975 1.00 73.11 C ATOM 504 CG PRO A 745 3.992 -16.921 1.081 1.00 10.32 C ATOM 505 CD PRO A 745 5.064 -16.342 1.927 1.00 14.02 C ATOM 0 HA PRO A 745 2.879 -16.961 4.185 1.00 64.41 H new ATOM 0 HB2 PRO A 745 2.165 -17.891 1.627 1.00 73.11 H new ATOM 0 HB3 PRO A 745 2.213 -16.182 2.011 1.00 73.11 H new ATOM 0 HG2 PRO A 745 4.301 -17.877 0.658 1.00 10.32 H new ATOM 0 HG3 PRO A 745 3.756 -16.263 0.244 1.00 10.32 H new ATOM 0 HD2 PRO A 745 6.055 -16.619 1.568 1.00 14.02 H new ATOM 0 HD3 PRO A 745 5.023 -15.253 1.941 1.00 14.02 H new ATOM 513 N LEU A 746 3.631 -19.696 2.637 1.00 62.12 N ATOM 514 CA LEU A 746 3.574 -21.120 2.759 1.00 51.30 C ATOM 515 C LEU A 746 4.942 -21.688 3.033 1.00 51.13 C ATOM 516 O LEU A 746 5.106 -22.568 3.898 1.00 33.55 O ATOM 517 CB LEU A 746 2.997 -21.721 1.486 1.00 23.52 C ATOM 518 CG LEU A 746 3.119 -23.240 1.328 1.00 60.14 C ATOM 519 CD1 LEU A 746 2.239 -23.968 2.334 1.00 44.31 C ATOM 520 CD2 LEU A 746 2.784 -23.659 -0.086 1.00 10.23 C ATOM 0 H LEU A 746 3.897 -19.364 1.710 1.00 62.12 H new ATOM 0 HA LEU A 746 2.928 -21.374 3.600 1.00 51.30 H new ATOM 0 HB2 LEU A 746 1.941 -21.457 1.433 1.00 23.52 H new ATOM 0 HB3 LEU A 746 3.487 -21.249 0.634 1.00 23.52 H new ATOM 0 HG LEU A 746 4.154 -23.518 1.529 1.00 60.14 H new ATOM 0 HD11 LEU A 746 2.346 -25.044 2.199 1.00 44.31 H new ATOM 0 HD12 LEU A 746 2.542 -23.698 3.345 1.00 44.31 H new ATOM 0 HD13 LEU A 746 1.198 -23.684 2.179 1.00 44.31 H new ATOM 0 HD21 LEU A 746 2.877 -24.741 -0.176 1.00 10.23 H new ATOM 0 HD22 LEU A 746 1.762 -23.362 -0.321 1.00 10.23 H new ATOM 0 HD23 LEU A 746 3.471 -23.177 -0.781 1.00 10.23 H new ATOM 556 N LYS A 748 7.962 -20.366 0.576 1.00 63.04 N ATOM 557 CA LYS A 748 8.827 -19.532 -0.196 1.00 2.31 C ATOM 558 C LYS A 748 8.046 -18.374 -0.827 1.00 2.41 C ATOM 559 O LYS A 748 6.897 -18.140 -0.484 1.00 43.15 O ATOM 560 CB LYS A 748 9.486 -20.375 -1.274 1.00 22.54 C ATOM 561 CG LYS A 748 10.463 -21.405 -0.761 1.00 44.43 C ATOM 562 CD LYS A 748 11.413 -20.830 0.278 1.00 2.40 C ATOM 563 CE LYS A 748 12.216 -21.930 0.911 1.00 43.41 C ATOM 564 NZ LYS A 748 12.949 -21.494 2.098 1.00 53.21 N ATOM 0 HA LYS A 748 9.589 -19.103 0.454 1.00 2.31 H new ATOM 0 HB2 LYS A 748 8.709 -20.884 -1.844 1.00 22.54 H new ATOM 0 HB3 LYS A 748 10.007 -19.713 -1.966 1.00 22.54 H new ATOM 0 HG2 LYS A 748 9.913 -22.239 -0.325 1.00 44.43 H new ATOM 0 HG3 LYS A 748 11.039 -21.804 -1.596 1.00 44.43 H new ATOM 0 HD2 LYS A 748 12.080 -20.106 -0.190 1.00 2.40 H new ATOM 0 HD3 LYS A 748 10.848 -20.296 1.042 1.00 2.40 H new ATOM 0 HE2 LYS A 748 11.549 -22.748 1.183 1.00 43.41 H new ATOM 0 HE3 LYS A 748 12.922 -22.324 0.180 1.00 43.41 H new ATOM 0 HZ1 LYS A 748 13.401 -22.315 2.548 1.00 53.21 H new ATOM 0 HZ2 LYS A 748 13.678 -20.805 1.822 1.00 53.21 H new ATOM 0 HZ3 LYS A 748 12.290 -21.051 2.769 1.00 53.21 H new ATOM 578 N GLU A 749 8.680 -17.646 -1.715 1.00 31.12 N ATOM 579 CA GLU A 749 8.020 -16.550 -2.416 1.00 15.14 C ATOM 580 C GLU A 749 7.056 -17.098 -3.446 1.00 71.43 C ATOM 581 O GLU A 749 5.897 -16.702 -3.507 1.00 54.12 O ATOM 582 CB GLU A 749 9.043 -15.550 -3.059 1.00 74.45 C ATOM 583 CG GLU A 749 10.095 -16.180 -3.985 1.00 70.41 C ATOM 584 CD GLU A 749 11.183 -16.906 -3.236 1.00 34.33 C ATOM 585 OE1 GLU A 749 11.009 -18.087 -2.937 1.00 13.12 O ATOM 586 OE2 GLU A 749 12.218 -16.284 -2.938 1.00 41.21 O ATOM 0 H GLU A 749 9.656 -17.787 -1.976 1.00 31.12 H new ATOM 0 HA GLU A 749 7.456 -15.976 -1.680 1.00 15.14 H new ATOM 0 HB2 GLU A 749 8.487 -14.803 -3.626 1.00 74.45 H new ATOM 0 HB3 GLU A 749 9.560 -15.022 -2.258 1.00 74.45 H new ATOM 0 HG2 GLU A 749 9.603 -16.876 -4.664 1.00 70.41 H new ATOM 0 HG3 GLU A 749 10.544 -15.399 -4.599 1.00 70.41 H new