USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 214 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 725 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 729 LYS NZ :NH3+ -160:sc= -0.0251 (180deg=-0.214) 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= 0.756 K(o=0.76,f=-0.013) USER MOD Single : A 744 ASN : amide:sc= -0.438 K(o=-0.44,f=-3.5!) USER MOD Single : A 748 LYS NZ :NH3+ -138:sc= -0.0593 (180deg=-0.247) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 723 9.087 -7.111 -6.532 1.00 4.51 N ATOM 132 CA ASP A 723 10.352 -6.384 -6.404 1.00 63.30 C ATOM 133 C ASP A 723 11.302 -7.096 -5.447 1.00 5.34 C ATOM 134 O ASP A 723 12.416 -6.618 -5.181 1.00 73.43 O ATOM 135 CB ASP A 723 10.091 -4.952 -5.906 1.00 21.53 C ATOM 136 CG ASP A 723 9.363 -4.093 -6.914 1.00 14.23 C ATOM 137 OD1 ASP A 723 8.118 -4.148 -6.962 1.00 4.33 O ATOM 138 OD2 ASP A 723 10.035 -3.350 -7.668 1.00 22.14 O ATOM 0 HA ASP A 723 10.819 -6.347 -7.388 1.00 63.30 H new ATOM 0 HB2 ASP A 723 9.507 -4.995 -4.986 1.00 21.53 H new ATOM 0 HB3 ASP A 723 11.043 -4.482 -5.658 1.00 21.53 H new ATOM 143 N ARG A 724 10.871 -8.245 -4.935 1.00 44.34 N ATOM 144 CA ARG A 724 11.605 -8.931 -3.887 1.00 62.23 C ATOM 145 C ARG A 724 12.926 -9.501 -4.362 1.00 4.53 C ATOM 146 O ARG A 724 13.827 -9.691 -3.572 1.00 11.02 O ATOM 147 CB ARG A 724 10.756 -10.025 -3.188 1.00 43.43 C ATOM 148 CG ARG A 724 10.649 -11.329 -3.940 1.00 45.33 C ATOM 149 CD ARG A 724 9.900 -12.370 -3.127 1.00 1.54 C ATOM 150 NE ARG A 724 10.595 -12.712 -1.863 1.00 15.11 N ATOM 151 CZ ARG A 724 10.199 -13.683 -1.020 1.00 1.32 C ATOM 152 NH1 ARG A 724 9.170 -14.469 -1.342 1.00 51.34 N ATOM 153 NH2 ARG A 724 10.866 -13.888 0.118 1.00 50.35 N ATOM 0 H ARG A 724 10.017 -8.717 -5.231 1.00 44.34 H new ATOM 0 HA ARG A 724 11.834 -8.162 -3.149 1.00 62.23 H new ATOM 0 HB2 ARG A 724 11.185 -10.224 -2.206 1.00 43.43 H new ATOM 0 HB3 ARG A 724 9.752 -9.634 -3.024 1.00 43.43 H new ATOM 0 HG2 ARG A 724 10.136 -11.165 -4.887 1.00 45.33 H new ATOM 0 HG3 ARG A 724 11.647 -11.698 -4.178 1.00 45.33 H new ATOM 0 HD2 ARG A 724 8.901 -11.998 -2.899 1.00 1.54 H new ATOM 0 HD3 ARG A 724 9.776 -13.273 -3.725 1.00 1.54 H new ATOM 0 HE ARG A 724 11.427 -12.176 -1.616 1.00 15.11 H new ATOM 0 HH11 ARG A 724 8.683 -14.334 -2.228 1.00 51.34 H new ATOM 0 HH12 ARG A 724 8.871 -15.205 -0.702 1.00 51.34 H new ATOM 0 HH21 ARG A 724 11.674 -13.309 0.347 1.00 50.35 H new ATOM 0 HH22 ARG A 724 10.568 -14.624 0.759 1.00 50.35 H new ATOM 167 N LYS A 725 13.038 -9.776 -5.635 1.00 43.44 N ATOM 168 CA LYS A 725 14.267 -10.335 -6.159 1.00 62.23 C ATOM 169 C LYS A 725 15.367 -9.294 -6.173 1.00 55.42 C ATOM 170 O LYS A 725 16.553 -9.621 -6.107 1.00 3.14 O ATOM 171 CB LYS A 725 14.067 -10.962 -7.553 1.00 43.45 C ATOM 172 CG LYS A 725 13.094 -12.142 -7.569 1.00 51.50 C ATOM 173 CD LYS A 725 11.639 -11.683 -7.626 1.00 52.31 C ATOM 174 CE LYS A 725 10.701 -12.793 -7.215 1.00 44.51 C ATOM 175 NZ LYS A 725 9.297 -12.505 -7.583 1.00 54.15 N ATOM 0 H LYS A 725 12.304 -9.626 -6.327 1.00 43.44 H new ATOM 0 HA LYS A 725 14.572 -11.141 -5.492 1.00 62.23 H new ATOM 0 HB2 LYS A 725 13.703 -10.195 -8.237 1.00 43.45 H new ATOM 0 HB3 LYS A 725 15.033 -11.295 -7.932 1.00 43.45 H new ATOM 0 HG2 LYS A 725 13.308 -12.777 -8.429 1.00 51.50 H new ATOM 0 HG3 LYS A 725 13.248 -12.751 -6.678 1.00 51.50 H new ATOM 0 HD2 LYS A 725 11.500 -10.824 -6.970 1.00 52.31 H new ATOM 0 HD3 LYS A 725 11.398 -11.355 -8.637 1.00 52.31 H new ATOM 0 HE2 LYS A 725 11.014 -13.724 -7.687 1.00 44.51 H new ATOM 0 HE3 LYS A 725 10.769 -12.943 -6.137 1.00 44.51 H new ATOM 0 HZ1 LYS A 725 8.690 -13.294 -7.281 1.00 54.15 H new ATOM 0 HZ2 LYS A 725 8.987 -11.631 -7.113 1.00 54.15 H new ATOM 0 HZ3 LYS A 725 9.225 -12.388 -8.614 1.00 54.15 H new ATOM 189 N GLU A 726 14.971 -8.038 -6.235 1.00 4.44 N ATOM 190 CA GLU A 726 15.910 -6.947 -6.229 1.00 12.41 C ATOM 191 C GLU A 726 16.036 -6.370 -4.849 1.00 10.30 C ATOM 192 O GLU A 726 17.048 -6.548 -4.175 1.00 1.12 O ATOM 193 CB GLU A 726 15.451 -5.843 -7.171 1.00 33.02 C ATOM 194 CG GLU A 726 15.135 -6.299 -8.548 1.00 42.40 C ATOM 195 CD GLU A 726 16.301 -6.986 -9.207 1.00 22.10 C ATOM 196 OE1 GLU A 726 17.349 -6.333 -9.401 1.00 40.43 O ATOM 197 OE2 GLU A 726 16.190 -8.192 -9.524 1.00 21.20 O ATOM 0 H GLU A 726 13.994 -7.752 -6.291 1.00 4.44 H new ATOM 0 HA GLU A 726 16.874 -7.337 -6.557 1.00 12.41 H new ATOM 0 HB2 GLU A 726 14.567 -5.366 -6.748 1.00 33.02 H new ATOM 0 HB3 GLU A 726 16.229 -5.081 -7.224 1.00 33.02 H new ATOM 0 HG2 GLU A 726 14.286 -6.981 -8.516 1.00 42.40 H new ATOM 0 HG3 GLU A 726 14.833 -5.443 -9.151 1.00 42.40 H new ATOM 204 N PHE A 727 14.989 -5.712 -4.428 1.00 74.03 N ATOM 205 CA PHE A 727 14.990 -4.932 -3.226 1.00 4.14 C ATOM 206 C PHE A 727 14.883 -5.792 -1.981 1.00 64.21 C ATOM 207 O PHE A 727 15.728 -5.709 -1.093 1.00 62.35 O ATOM 208 CB PHE A 727 13.857 -3.914 -3.283 1.00 13.30 C ATOM 209 CG PHE A 727 13.621 -3.166 -1.988 1.00 15.41 C ATOM 210 CD1 PHE A 727 14.674 -2.567 -1.303 1.00 22.10 C ATOM 211 CD2 PHE A 727 12.347 -3.071 -1.457 1.00 0.54 C ATOM 212 CE1 PHE A 727 14.451 -1.892 -0.124 1.00 22.24 C ATOM 213 CE2 PHE A 727 12.122 -2.395 -0.279 1.00 63.15 C ATOM 214 CZ PHE A 727 13.174 -1.804 0.388 1.00 33.13 C ATOM 0 H PHE A 727 14.097 -5.705 -4.922 1.00 74.03 H new ATOM 0 HA PHE A 727 15.946 -4.412 -3.161 1.00 4.14 H new ATOM 0 HB2 PHE A 727 14.073 -3.192 -4.071 1.00 13.30 H new ATOM 0 HB3 PHE A 727 12.938 -4.427 -3.564 1.00 13.30 H new ATOM 0 HD1 PHE A 727 15.676 -2.632 -1.700 1.00 22.10 H new ATOM 0 HD2 PHE A 727 11.518 -3.533 -1.973 1.00 0.54 H new ATOM 0 HE1 PHE A 727 15.276 -1.432 0.399 1.00 22.24 H new ATOM 0 HE2 PHE A 727 11.122 -2.328 0.123 1.00 63.15 H new ATOM 0 HZ PHE A 727 12.998 -1.272 1.311 1.00 33.13 H new ATOM 224 N ALA A 728 13.854 -6.614 -1.915 1.00 12.14 N ATOM 225 CA ALA A 728 13.622 -7.445 -0.729 1.00 15.53 C ATOM 226 C ALA A 728 14.786 -8.364 -0.471 1.00 20.22 C ATOM 227 O ALA A 728 15.094 -8.664 0.650 1.00 2.33 O ATOM 228 CB ALA A 728 12.347 -8.233 -0.854 1.00 0.22 C ATOM 0 H ALA A 728 13.165 -6.731 -2.658 1.00 12.14 H new ATOM 0 HA ALA A 728 13.523 -6.773 0.124 1.00 15.53 H new ATOM 0 HB1 ALA A 728 12.204 -8.838 0.041 1.00 0.22 H new ATOM 0 HB2 ALA A 728 11.506 -7.549 -0.967 1.00 0.22 H new ATOM 0 HB3 ALA A 728 12.405 -8.884 -1.727 1.00 0.22 H new ATOM 234 N LYS A 729 15.441 -8.791 -1.541 1.00 43.14 N ATOM 235 CA LYS A 729 16.593 -9.686 -1.458 1.00 13.32 C ATOM 236 C LYS A 729 17.674 -9.086 -0.542 1.00 10.54 C ATOM 237 O LYS A 729 18.459 -9.808 0.075 1.00 13.20 O ATOM 238 CB LYS A 729 17.167 -9.923 -2.864 1.00 10.12 C ATOM 239 CG LYS A 729 18.094 -11.142 -3.006 1.00 2.21 C ATOM 240 CD LYS A 729 17.306 -12.462 -2.994 1.00 22.51 C ATOM 241 CE LYS A 729 17.197 -13.059 -1.595 1.00 54.35 C ATOM 242 NZ LYS A 729 18.504 -13.549 -1.103 1.00 4.41 N ATOM 0 H LYS A 729 15.191 -8.528 -2.494 1.00 43.14 H new ATOM 0 HA LYS A 729 16.270 -10.638 -1.036 1.00 13.32 H new ATOM 0 HB2 LYS A 729 16.337 -10.037 -3.561 1.00 10.12 H new ATOM 0 HB3 LYS A 729 17.718 -9.033 -3.167 1.00 10.12 H new ATOM 0 HG2 LYS A 729 18.658 -11.064 -3.935 1.00 2.21 H new ATOM 0 HG3 LYS A 729 18.819 -11.144 -2.192 1.00 2.21 H new ATOM 0 HD2 LYS A 729 16.306 -12.289 -3.392 1.00 22.51 H new ATOM 0 HD3 LYS A 729 17.792 -13.179 -3.656 1.00 22.51 H new ATOM 0 HE2 LYS A 729 16.809 -12.307 -0.908 1.00 54.35 H new ATOM 0 HE3 LYS A 729 16.481 -13.881 -1.605 1.00 54.35 H new ATOM 0 HZ1 LYS A 729 18.351 -14.232 -0.333 1.00 4.41 H new ATOM 0 HZ2 LYS A 729 19.016 -14.013 -1.881 1.00 4.41 H new ATOM 0 HZ3 LYS A 729 19.064 -12.748 -0.749 1.00 4.41 H new ATOM 256 N PHE A 730 17.689 -7.772 -0.460 1.00 60.45 N ATOM 257 CA PHE A 730 18.609 -7.060 0.377 1.00 25.11 C ATOM 258 C PHE A 730 18.208 -7.157 1.834 1.00 53.41 C ATOM 259 O PHE A 730 18.960 -7.673 2.663 1.00 43.14 O ATOM 260 CB PHE A 730 18.672 -5.605 -0.041 1.00 14.21 C ATOM 261 CG PHE A 730 19.275 -5.386 -1.384 1.00 35.31 C ATOM 262 CD1 PHE A 730 20.393 -6.091 -1.773 1.00 54.14 C ATOM 263 CD2 PHE A 730 18.730 -4.467 -2.255 1.00 53.22 C ATOM 264 CE1 PHE A 730 20.961 -5.886 -3.015 1.00 21.45 C ATOM 265 CE2 PHE A 730 19.288 -4.253 -3.500 1.00 24.21 C ATOM 266 CZ PHE A 730 20.407 -4.967 -3.881 1.00 53.20 C ATOM 0 H PHE A 730 17.053 -7.169 -0.982 1.00 60.45 H new ATOM 0 HA PHE A 730 19.593 -7.514 0.261 1.00 25.11 H new ATOM 0 HB2 PHE A 730 17.663 -5.192 -0.035 1.00 14.21 H new ATOM 0 HB3 PHE A 730 19.248 -5.050 0.699 1.00 14.21 H new ATOM 0 HD1 PHE A 730 20.830 -6.812 -1.099 1.00 54.14 H new ATOM 0 HD2 PHE A 730 17.855 -3.907 -1.960 1.00 53.22 H new ATOM 0 HE1 PHE A 730 21.838 -6.445 -3.308 1.00 21.45 H new ATOM 0 HE2 PHE A 730 18.851 -3.530 -4.173 1.00 24.21 H new ATOM 0 HZ PHE A 730 20.847 -4.806 -4.854 1.00 53.20 H new ATOM 276 N GLU A 731 17.019 -6.673 2.138 1.00 24.11 N ATOM 277 CA GLU A 731 16.521 -6.631 3.507 1.00 22.24 C ATOM 278 C GLU A 731 16.322 -8.028 4.076 1.00 12.24 C ATOM 279 O GLU A 731 16.409 -8.234 5.292 1.00 2.33 O ATOM 280 CB GLU A 731 15.218 -5.840 3.581 1.00 23.43 C ATOM 281 CG GLU A 731 14.091 -6.412 2.743 1.00 53.33 C ATOM 282 CD GLU A 731 12.817 -5.630 2.879 1.00 44.01 C ATOM 283 OE1 GLU A 731 12.680 -4.594 2.211 1.00 42.33 O ATOM 284 OE2 GLU A 731 11.944 -6.043 3.671 1.00 1.14 O ATOM 0 H GLU A 731 16.369 -6.298 1.447 1.00 24.11 H new ATOM 0 HA GLU A 731 17.275 -6.128 4.113 1.00 22.24 H new ATOM 0 HB2 GLU A 731 14.894 -5.793 4.621 1.00 23.43 H new ATOM 0 HB3 GLU A 731 15.410 -4.816 3.260 1.00 23.43 H new ATOM 0 HG2 GLU A 731 14.393 -6.428 1.696 1.00 53.33 H new ATOM 0 HG3 GLU A 731 13.912 -7.446 3.039 1.00 53.33 H new ATOM 291 N GLU A 732 16.065 -8.982 3.194 1.00 42.13 N ATOM 292 CA GLU A 732 15.753 -10.352 3.589 1.00 64.32 C ATOM 293 C GLU A 732 16.824 -10.992 4.465 1.00 54.10 C ATOM 294 O GLU A 732 16.514 -11.808 5.301 1.00 24.22 O ATOM 295 CB GLU A 732 15.434 -11.229 2.392 1.00 71.51 C ATOM 296 CG GLU A 732 13.971 -11.176 1.965 1.00 20.42 C ATOM 297 CD GLU A 732 13.643 -12.162 0.871 1.00 2.04 C ATOM 298 OE1 GLU A 732 14.116 -13.306 0.940 1.00 13.42 O ATOM 299 OE2 GLU A 732 12.881 -11.802 -0.061 1.00 31.52 O ATOM 0 H GLU A 732 16.066 -8.831 2.185 1.00 42.13 H new ATOM 0 HA GLU A 732 14.856 -10.277 4.204 1.00 64.32 H new ATOM 0 HB2 GLU A 732 16.059 -10.924 1.553 1.00 71.51 H new ATOM 0 HB3 GLU A 732 15.697 -12.260 2.628 1.00 71.51 H new ATOM 0 HG2 GLU A 732 13.338 -11.376 2.829 1.00 20.42 H new ATOM 0 HG3 GLU A 732 13.734 -10.169 1.623 1.00 20.42 H new ATOM 306 N GLU A 733 18.066 -10.615 4.274 1.00 4.05 N ATOM 307 CA GLU A 733 19.145 -11.168 5.089 1.00 1.22 C ATOM 308 C GLU A 733 18.892 -10.899 6.572 1.00 2.13 C ATOM 309 O GLU A 733 18.959 -11.797 7.391 1.00 52.04 O ATOM 310 CB GLU A 733 20.483 -10.591 4.679 1.00 52.43 C ATOM 311 CG GLU A 733 20.870 -10.900 3.262 1.00 40.11 C ATOM 312 CD GLU A 733 22.229 -10.364 2.913 1.00 64.23 C ATOM 313 OE1 GLU A 733 23.239 -11.060 3.173 1.00 4.12 O ATOM 314 OE2 GLU A 733 22.306 -9.233 2.380 1.00 53.43 O ATOM 0 H GLU A 733 18.362 -9.936 3.573 1.00 4.05 H new ATOM 0 HA GLU A 733 19.168 -12.245 4.926 1.00 1.22 H new ATOM 0 HB2 GLU A 733 20.457 -9.509 4.811 1.00 52.43 H new ATOM 0 HB3 GLU A 733 21.253 -10.975 5.348 1.00 52.43 H new ATOM 0 HG2 GLU A 733 20.858 -11.979 3.111 1.00 40.11 H new ATOM 0 HG3 GLU A 733 20.129 -10.475 2.584 1.00 40.11 H new ATOM 321 N ARG A 734 18.626 -9.672 6.888 1.00 50.23 N ATOM 322 CA ARG A 734 18.312 -9.269 8.236 1.00 23.20 C ATOM 323 C ARG A 734 16.875 -9.692 8.620 1.00 34.11 C ATOM 324 O ARG A 734 16.655 -10.337 9.645 1.00 11.22 O ATOM 325 CB ARG A 734 18.507 -7.730 8.383 1.00 60.11 C ATOM 326 CG ARG A 734 18.425 -7.174 9.825 1.00 23.11 C ATOM 327 CD ARG A 734 16.989 -7.091 10.337 1.00 55.21 C ATOM 328 NE ARG A 734 16.135 -6.272 9.465 1.00 22.13 N ATOM 329 CZ ARG A 734 14.893 -5.882 9.768 1.00 11.41 C ATOM 330 NH1 ARG A 734 14.341 -6.233 10.932 1.00 73.14 N ATOM 331 NH2 ARG A 734 14.206 -5.148 8.907 1.00 61.23 N ATOM 0 H ARG A 734 18.619 -8.906 6.214 1.00 50.23 H new ATOM 0 HA ARG A 734 18.992 -9.773 8.923 1.00 23.20 H new ATOM 0 HB2 ARG A 734 19.479 -7.465 7.967 1.00 60.11 H new ATOM 0 HB3 ARG A 734 17.753 -7.228 7.777 1.00 60.11 H new ATOM 0 HG2 ARG A 734 19.009 -7.810 10.490 1.00 23.11 H new ATOM 0 HG3 ARG A 734 18.876 -6.182 9.855 1.00 23.11 H new ATOM 0 HD2 ARG A 734 16.573 -8.096 10.411 1.00 55.21 H new ATOM 0 HD3 ARG A 734 16.987 -6.671 11.343 1.00 55.21 H new ATOM 0 HE ARG A 734 16.517 -5.981 8.565 1.00 22.13 H new ATOM 0 HH11 ARG A 734 14.868 -6.802 11.595 1.00 73.14 H new ATOM 0 HH12 ARG A 734 13.393 -5.933 11.158 1.00 73.14 H new ATOM 0 HH21 ARG A 734 14.625 -4.882 8.016 1.00 61.23 H new ATOM 0 HH22 ARG A 734 13.258 -4.849 9.135 1.00 61.23 H new ATOM 345 N ALA A 735 15.924 -9.337 7.775 1.00 54.32 N ATOM 346 CA ALA A 735 14.491 -9.442 8.116 1.00 60.12 C ATOM 347 C ALA A 735 13.943 -10.866 8.000 1.00 52.11 C ATOM 348 O ALA A 735 13.121 -11.289 8.811 1.00 43.30 O ATOM 349 CB ALA A 735 13.678 -8.488 7.265 1.00 64.11 C ATOM 0 H ALA A 735 16.105 -8.970 6.841 1.00 54.32 H new ATOM 0 HA ALA A 735 14.400 -9.164 9.166 1.00 60.12 H new ATOM 0 HB1 ALA A 735 12.623 -8.576 7.527 1.00 64.11 H new ATOM 0 HB2 ALA A 735 14.012 -7.466 7.443 1.00 64.11 H new ATOM 0 HB3 ALA A 735 13.812 -8.735 6.212 1.00 64.11 H new ATOM 355 N ARG A 736 14.389 -11.586 7.020 1.00 4.44 N ATOM 356 CA ARG A 736 13.873 -12.927 6.765 1.00 50.44 C ATOM 357 C ARG A 736 14.726 -13.971 7.483 1.00 2.40 C ATOM 358 O ARG A 736 14.404 -15.125 7.491 1.00 22.31 O ATOM 359 CB ARG A 736 13.875 -13.212 5.266 1.00 0.55 C ATOM 360 CG ARG A 736 13.104 -14.461 4.847 1.00 30.21 C ATOM 361 CD ARG A 736 13.743 -15.108 3.635 1.00 11.03 C ATOM 362 NE ARG A 736 15.087 -15.606 3.950 1.00 72.42 N ATOM 363 CZ ARG A 736 16.214 -15.174 3.382 1.00 11.22 C ATOM 364 NH1 ARG A 736 16.171 -14.320 2.374 1.00 51.31 N ATOM 365 NH2 ARG A 736 17.385 -15.631 3.809 1.00 2.55 N ATOM 0 H ARG A 736 15.114 -11.281 6.370 1.00 4.44 H new ATOM 0 HA ARG A 736 12.852 -12.981 7.142 1.00 50.44 H new ATOM 0 HB2 ARG A 736 13.453 -12.351 4.747 1.00 0.55 H new ATOM 0 HB3 ARG A 736 14.908 -13.311 4.931 1.00 0.55 H new ATOM 0 HG2 ARG A 736 13.078 -15.172 5.673 1.00 30.21 H new ATOM 0 HG3 ARG A 736 12.071 -14.197 4.621 1.00 30.21 H new ATOM 0 HD2 ARG A 736 13.119 -15.931 3.287 1.00 11.03 H new ATOM 0 HD3 ARG A 736 13.801 -14.385 2.821 1.00 11.03 H new ATOM 0 HE ARG A 736 15.165 -16.338 4.656 1.00 72.42 H new ATOM 0 HH11 ARG A 736 15.272 -13.987 2.026 1.00 51.31 H new ATOM 0 HH12 ARG A 736 17.037 -13.994 1.945 1.00 51.31 H new ATOM 0 HH21 ARG A 736 17.421 -16.310 4.569 1.00 2.55 H new ATOM 0 HH22 ARG A 736 18.249 -15.303 3.377 1.00 2.55 H new ATOM 379 N ALA A 737 15.816 -13.526 8.071 1.00 34.03 N ATOM 380 CA ALA A 737 16.771 -14.419 8.761 1.00 32.30 C ATOM 381 C ALA A 737 16.092 -15.415 9.706 1.00 13.11 C ATOM 382 O ALA A 737 16.374 -16.613 9.664 1.00 25.02 O ATOM 383 CB ALA A 737 17.788 -13.607 9.511 1.00 35.42 C ATOM 0 H ALA A 737 16.080 -12.541 8.094 1.00 34.03 H new ATOM 0 HA ALA A 737 17.262 -15.008 7.987 1.00 32.30 H new ATOM 0 HB1 ALA A 737 18.486 -14.275 10.016 1.00 35.42 H new ATOM 0 HB2 ALA A 737 18.333 -12.972 8.813 1.00 35.42 H new ATOM 0 HB3 ALA A 737 17.283 -12.984 10.250 1.00 35.42 H new ATOM 389 N LYS A 738 15.202 -14.931 10.527 1.00 4.41 N ATOM 390 CA LYS A 738 14.591 -15.751 11.545 1.00 4.25 C ATOM 391 C LYS A 738 13.214 -16.170 11.151 1.00 40.53 C ATOM 392 O LYS A 738 12.614 -17.050 11.776 1.00 15.23 O ATOM 393 CB LYS A 738 14.571 -15.016 12.896 1.00 40.54 C ATOM 394 CG LYS A 738 15.971 -14.755 13.529 1.00 33.45 C ATOM 395 CD LYS A 738 16.700 -16.069 13.925 1.00 11.14 C ATOM 396 CE LYS A 738 17.310 -16.773 12.714 1.00 74.23 C ATOM 397 NZ LYS A 738 17.852 -18.100 13.051 1.00 61.23 N ATOM 0 H LYS A 738 14.879 -13.964 10.513 1.00 4.41 H new ATOM 0 HA LYS A 738 15.194 -16.652 11.652 1.00 4.25 H new ATOM 0 HB2 LYS A 738 14.066 -14.059 12.764 1.00 40.54 H new ATOM 0 HB3 LYS A 738 13.974 -15.597 13.599 1.00 40.54 H new ATOM 0 HG2 LYS A 738 16.588 -14.200 12.822 1.00 33.45 H new ATOM 0 HG3 LYS A 738 15.855 -14.127 14.412 1.00 33.45 H new ATOM 0 HD2 LYS A 738 17.485 -15.844 14.647 1.00 11.14 H new ATOM 0 HD3 LYS A 738 15.996 -16.740 14.418 1.00 11.14 H new ATOM 0 HE2 LYS A 738 16.551 -16.880 11.939 1.00 74.23 H new ATOM 0 HE3 LYS A 738 18.105 -16.153 12.299 1.00 74.23 H new ATOM 0 HZ1 LYS A 738 18.254 -18.538 12.198 1.00 61.23 H new ATOM 0 HZ2 LYS A 738 18.595 -17.999 13.772 1.00 61.23 H new ATOM 0 HZ3 LYS A 738 17.090 -18.702 13.422 1.00 61.23 H new ATOM 411 N TRP A 739 12.714 -15.571 10.108 1.00 11.22 N ATOM 412 CA TRP A 739 11.361 -15.814 9.676 1.00 31.24 C ATOM 413 C TRP A 739 11.350 -16.313 8.267 1.00 71.22 C ATOM 414 O TRP A 739 10.373 -16.149 7.529 1.00 74.24 O ATOM 415 CB TRP A 739 10.522 -14.555 9.828 1.00 34.15 C ATOM 416 CG TRP A 739 10.600 -13.992 11.210 1.00 21.55 C ATOM 417 CD1 TRP A 739 11.624 -13.257 11.730 1.00 20.12 C ATOM 418 CD2 TRP A 739 9.637 -14.132 12.254 1.00 13.02 C ATOM 419 NE1 TRP A 739 11.373 -12.950 13.021 1.00 32.23 N ATOM 420 CE2 TRP A 739 10.150 -13.462 13.376 1.00 20.01 C ATOM 421 CE3 TRP A 739 8.392 -14.756 12.350 1.00 41.21 C ATOM 422 CZ2 TRP A 739 9.464 -13.400 14.586 1.00 11.32 C ATOM 423 CZ3 TRP A 739 7.710 -14.691 13.550 1.00 44.43 C ATOM 424 CH2 TRP A 739 8.247 -14.018 14.652 1.00 51.52 C ATOM 0 H TRP A 739 13.227 -14.903 9.533 1.00 11.22 H new ATOM 0 HA TRP A 739 10.919 -16.585 10.307 1.00 31.24 H new ATOM 0 HB2 TRP A 739 10.860 -13.806 9.112 1.00 34.15 H new ATOM 0 HB3 TRP A 739 9.483 -14.781 9.587 1.00 34.15 H new ATOM 0 HD1 TRP A 739 12.510 -12.962 11.187 1.00 20.12 H new ATOM 0 HE1 TRP A 739 11.993 -12.422 13.635 1.00 32.23 H new ATOM 0 HE3 TRP A 739 7.971 -15.279 11.504 1.00 41.21 H new ATOM 0 HZ2 TRP A 739 9.878 -12.883 15.439 1.00 11.32 H new ATOM 0 HZ3 TRP A 739 6.745 -15.168 13.638 1.00 44.43 H new ATOM 0 HH2 TRP A 739 7.688 -13.986 15.575 1.00 51.52 H new ATOM 435 N ASP A 740 12.429 -16.923 7.906 1.00 22.44 N ATOM 436 CA ASP A 740 12.619 -17.542 6.601 1.00 74.25 C ATOM 437 C ASP A 740 11.485 -18.505 6.295 1.00 23.11 C ATOM 438 O ASP A 740 10.881 -18.458 5.218 1.00 64.30 O ATOM 439 CB ASP A 740 13.958 -18.291 6.602 1.00 32.54 C ATOM 440 CG ASP A 740 14.286 -18.949 5.290 1.00 51.10 C ATOM 441 OD1 ASP A 740 13.743 -20.040 5.009 1.00 74.00 O ATOM 442 OD2 ASP A 740 15.115 -18.399 4.548 1.00 44.40 O ATOM 0 H ASP A 740 13.240 -17.017 8.518 1.00 22.44 H new ATOM 0 HA ASP A 740 12.624 -16.770 5.832 1.00 74.25 H new ATOM 0 HB2 ASP A 740 14.755 -17.592 6.856 1.00 32.54 H new ATOM 0 HB3 ASP A 740 13.938 -19.050 7.384 1.00 32.54 H new ATOM 447 N THR A 741 11.172 -19.337 7.262 1.00 12.23 N ATOM 448 CA THR A 741 10.140 -20.340 7.116 1.00 44.22 C ATOM 449 C THR A 741 8.733 -19.691 7.086 1.00 72.44 C ATOM 450 O THR A 741 7.771 -20.280 6.584 1.00 22.52 O ATOM 451 CB THR A 741 10.214 -21.397 8.276 1.00 63.43 C ATOM 452 OG1 THR A 741 9.336 -22.500 7.997 1.00 24.10 O ATOM 453 CG2 THR A 741 9.822 -20.764 9.618 1.00 62.42 C ATOM 0 H THR A 741 11.627 -19.338 8.175 1.00 12.23 H new ATOM 0 HA THR A 741 10.311 -20.849 6.167 1.00 44.22 H new ATOM 0 HB THR A 741 11.242 -21.754 8.341 1.00 63.43 H new ATOM 0 HG1 THR A 741 9.391 -23.154 8.725 1.00 24.10 H new ATOM 0 HG21 THR A 741 9.881 -21.515 10.406 1.00 62.42 H new ATOM 0 HG22 THR A 741 10.503 -19.944 9.847 1.00 62.42 H new ATOM 0 HG23 THR A 741 8.803 -20.382 9.556 1.00 62.42 H new ATOM 461 N ALA A 742 8.637 -18.485 7.616 1.00 63.14 N ATOM 462 CA ALA A 742 7.365 -17.816 7.755 1.00 63.45 C ATOM 463 C ALA A 742 6.959 -17.125 6.468 1.00 11.15 C ATOM 464 O ALA A 742 5.768 -16.991 6.176 1.00 4.21 O ATOM 465 CB ALA A 742 7.409 -16.821 8.906 1.00 71.25 C ATOM 0 H ALA A 742 9.434 -17.949 7.958 1.00 63.14 H new ATOM 0 HA ALA A 742 6.613 -18.573 7.976 1.00 63.45 H new ATOM 0 HB1 ALA A 742 6.442 -16.326 8.996 1.00 71.25 H new ATOM 0 HB2 ALA A 742 7.635 -17.347 9.833 1.00 71.25 H new ATOM 0 HB3 ALA A 742 8.181 -16.076 8.714 1.00 71.25 H new ATOM 471 N ASN A 743 7.940 -16.689 5.693 1.00 74.33 N ATOM 472 CA ASN A 743 7.644 -15.990 4.444 1.00 4.31 C ATOM 473 C ASN A 743 7.767 -16.910 3.274 1.00 65.43 C ATOM 474 O ASN A 743 6.979 -16.844 2.339 1.00 21.41 O ATOM 475 CB ASN A 743 8.606 -14.807 4.239 1.00 63.04 C ATOM 476 CG ASN A 743 8.505 -13.759 5.308 1.00 42.41 C ATOM 477 OD1 ASN A 743 7.722 -12.824 5.204 1.00 63.12 O ATOM 478 ND2 ASN A 743 9.289 -13.901 6.335 1.00 2.35 N ATOM 0 H ASN A 743 8.933 -16.802 5.898 1.00 74.33 H new ATOM 0 HA ASN A 743 6.620 -15.624 4.514 1.00 4.31 H new ATOM 0 HB2 ASN A 743 9.629 -15.183 4.206 1.00 63.04 H new ATOM 0 HB3 ASN A 743 8.403 -14.348 3.271 1.00 63.04 H new ATOM 0 HD21 ASN A 743 9.266 -13.218 7.093 1.00 2.35 H new ATOM 0 HD22 ASN A 743 9.928 -14.695 6.383 1.00 2.35 H new ATOM 485 N ASN A 744 8.737 -17.775 3.323 1.00 23.44 N ATOM 486 CA ASN A 744 8.982 -18.674 2.237 1.00 21.04 C ATOM 487 C ASN A 744 8.503 -20.058 2.543 1.00 70.04 C ATOM 488 O ASN A 744 8.670 -20.549 3.665 1.00 20.42 O ATOM 489 CB ASN A 744 10.436 -18.669 1.836 1.00 13.11 C ATOM 490 CG ASN A 744 10.853 -17.341 1.195 1.00 65.23 C ATOM 491 OD1 ASN A 744 11.320 -16.427 1.870 1.00 35.24 O ATOM 492 ND2 ASN A 744 10.655 -17.224 -0.102 1.00 62.42 N ATOM 0 H ASN A 744 9.376 -17.876 4.112 1.00 23.44 H new ATOM 0 HA ASN A 744 8.405 -18.316 1.385 1.00 21.04 H new ATOM 0 HB2 ASN A 744 11.054 -18.857 2.714 1.00 13.11 H new ATOM 0 HB3 ASN A 744 10.621 -19.483 1.135 1.00 13.11 H new ATOM 0 HD21 ASN A 744 10.892 -16.353 -0.578 1.00 62.42 H new ATOM 0 HD22 ASN A 744 10.265 -18.004 -0.631 1.00 62.42 H new ATOM 499 N PRO A 745 7.896 -20.712 1.561 1.00 44.14 N ATOM 500 CA PRO A 745 7.334 -22.047 1.725 1.00 12.22 C ATOM 501 C PRO A 745 8.392 -23.125 1.940 1.00 2.45 C ATOM 502 O PRO A 745 8.530 -23.669 3.041 1.00 20.23 O ATOM 503 CB PRO A 745 6.590 -22.282 0.396 1.00 25.44 C ATOM 504 CG PRO A 745 7.290 -21.397 -0.577 1.00 71.32 C ATOM 505 CD PRO A 745 7.691 -20.191 0.192 1.00 43.02 C ATOM 0 HA PRO A 745 6.701 -22.107 2.610 1.00 12.22 H new ATOM 0 HB2 PRO A 745 6.640 -23.327 0.091 1.00 25.44 H new ATOM 0 HB3 PRO A 745 5.534 -22.025 0.480 1.00 25.44 H new ATOM 0 HG2 PRO A 745 8.160 -21.896 -1.004 1.00 71.32 H new ATOM 0 HG3 PRO A 745 6.635 -21.132 -1.407 1.00 71.32 H new ATOM 0 HD2 PRO A 745 8.601 -19.743 -0.208 1.00 43.02 H new ATOM 0 HD3 PRO A 745 6.919 -19.422 0.166 1.00 43.02 H new ATOM 513 N LEU A 746 9.122 -23.418 0.916 1.00 13.03 N ATOM 514 CA LEU A 746 10.004 -24.521 0.922 1.00 15.42 C ATOM 515 C LEU A 746 11.393 -24.098 1.267 1.00 2.55 C ATOM 516 O LEU A 746 12.084 -24.758 2.062 1.00 20.31 O ATOM 517 CB LEU A 746 9.966 -25.201 -0.444 1.00 31.42 C ATOM 518 CG LEU A 746 10.988 -26.311 -0.695 1.00 53.02 C ATOM 519 CD1 LEU A 746 10.786 -27.461 0.286 1.00 13.34 C ATOM 520 CD2 LEU A 746 10.889 -26.809 -2.130 1.00 2.21 C ATOM 0 H LEU A 746 9.118 -22.888 0.045 1.00 13.03 H new ATOM 0 HA LEU A 746 9.682 -25.229 1.686 1.00 15.42 H new ATOM 0 HB2 LEU A 746 8.970 -25.619 -0.587 1.00 31.42 H new ATOM 0 HB3 LEU A 746 10.103 -24.435 -1.208 1.00 31.42 H new ATOM 0 HG LEU A 746 11.986 -25.901 -0.539 1.00 53.02 H new ATOM 0 HD11 LEU A 746 11.523 -28.240 0.090 1.00 13.34 H new ATOM 0 HD12 LEU A 746 10.907 -27.095 1.306 1.00 13.34 H new ATOM 0 HD13 LEU A 746 9.784 -27.871 0.164 1.00 13.34 H new ATOM 0 HD21 LEU A 746 11.623 -27.599 -2.293 1.00 2.21 H new ATOM 0 HD22 LEU A 746 9.888 -27.201 -2.311 1.00 2.21 H new ATOM 0 HD23 LEU A 746 11.085 -25.985 -2.816 1.00 2.21 H new ATOM 556 N LYS A 748 13.065 -20.709 -0.590 1.00 54.33 N ATOM 557 CA LYS A 748 13.245 -19.361 -1.022 1.00 40.54 C ATOM 558 C LYS A 748 12.304 -19.051 -2.142 1.00 23.02 C ATOM 559 O LYS A 748 11.550 -19.905 -2.571 1.00 11.33 O ATOM 560 CB LYS A 748 14.672 -19.168 -1.509 1.00 14.00 C ATOM 561 CG LYS A 748 15.729 -19.096 -0.427 1.00 63.13 C ATOM 562 CD LYS A 748 15.315 -18.200 0.692 1.00 60.10 C ATOM 563 CE LYS A 748 16.417 -18.055 1.719 1.00 61.13 C ATOM 564 NZ LYS A 748 16.835 -19.354 2.280 1.00 22.23 N ATOM 0 HA LYS A 748 13.045 -18.694 -0.184 1.00 40.54 H new ATOM 0 HB2 LYS A 748 14.921 -19.989 -2.181 1.00 14.00 H new ATOM 0 HB3 LYS A 748 14.716 -18.251 -2.096 1.00 14.00 H new ATOM 0 HG2 LYS A 748 15.922 -20.096 -0.040 1.00 63.13 H new ATOM 0 HG3 LYS A 748 16.664 -18.735 -0.855 1.00 63.13 H new ATOM 0 HD2 LYS A 748 15.053 -17.219 0.297 1.00 60.10 H new ATOM 0 HD3 LYS A 748 14.421 -18.601 1.169 1.00 60.10 H new ATOM 0 HE2 LYS A 748 17.277 -17.567 1.260 1.00 61.13 H new ATOM 0 HE3 LYS A 748 16.076 -17.406 2.526 1.00 61.13 H new ATOM 0 HZ1 LYS A 748 16.972 -19.261 3.307 1.00 22.23 H new ATOM 0 HZ2 LYS A 748 16.100 -20.066 2.092 1.00 22.23 H new ATOM 0 HZ3 LYS A 748 17.727 -19.652 1.837 1.00 22.23 H new ATOM 578 N GLU A 749 12.336 -17.838 -2.604 1.00 11.54 N ATOM 579 CA GLU A 749 11.511 -17.430 -3.722 1.00 70.50 C ATOM 580 C GLU A 749 12.054 -18.013 -5.031 1.00 12.25 C ATOM 581 O GLU A 749 11.290 -18.452 -5.905 1.00 50.23 O ATOM 582 CB GLU A 749 11.443 -15.910 -3.808 1.00 5.44 C ATOM 583 CG GLU A 749 10.428 -15.402 -4.803 1.00 41.32 C ATOM 584 CD GLU A 749 9.012 -15.792 -4.434 1.00 61.31 C ATOM 585 OE1 GLU A 749 8.598 -16.909 -4.765 1.00 45.33 O ATOM 586 OE2 GLU A 749 8.310 -14.980 -3.813 1.00 14.30 O ATOM 0 H GLU A 749 12.929 -17.099 -2.225 1.00 11.54 H new ATOM 0 HA GLU A 749 10.503 -17.814 -3.563 1.00 70.50 H new ATOM 0 HB2 GLU A 749 11.204 -15.510 -2.823 1.00 5.44 H new ATOM 0 HB3 GLU A 749 12.427 -15.526 -4.078 1.00 5.44 H new ATOM 0 HG2 GLU A 749 10.498 -14.316 -4.867 1.00 41.32 H new ATOM 0 HG3 GLU A 749 10.664 -15.795 -5.792 1.00 41.32 H new