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+ 165:sc= -0.0219 (180deg=-0.227) USER MOD Single : A 729 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= 0.616 K(o=0.62,f=0) USER MOD Single : A 744 ASN : amide:sc= -2.06! X(o=-2.1!,f=-2.2) USER MOD Single : A 748 LYS NZ :NH3+ -164:sc= -0.0441 (180deg=-0.302) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 723 8.760 -4.524 -4.692 1.00 32.42 N ATOM 132 CA ASP A 723 10.112 -3.989 -4.512 1.00 32.21 C ATOM 133 C ASP A 723 11.139 -5.109 -4.296 1.00 53.53 C ATOM 134 O ASP A 723 12.317 -4.848 -4.036 1.00 70.43 O ATOM 135 CB ASP A 723 10.153 -2.995 -3.343 1.00 55.41 C ATOM 136 CG ASP A 723 9.291 -1.758 -3.581 1.00 40.40 C ATOM 137 OD1 ASP A 723 8.083 -1.777 -3.223 1.00 2.35 O ATOM 138 OD2 ASP A 723 9.811 -0.758 -4.107 1.00 22.42 O ATOM 0 HA ASP A 723 10.379 -3.463 -5.429 1.00 32.21 H new ATOM 0 HB2 ASP A 723 9.817 -3.496 -2.435 1.00 55.41 H new ATOM 0 HB3 ASP A 723 11.184 -2.685 -3.173 1.00 55.41 H new ATOM 143 N ARG A 724 10.688 -6.344 -4.386 1.00 24.12 N ATOM 144 CA ARG A 724 11.522 -7.492 -4.052 1.00 2.45 C ATOM 145 C ARG A 724 12.681 -7.686 -5.016 1.00 61.12 C ATOM 146 O ARG A 724 13.729 -8.200 -4.630 1.00 44.31 O ATOM 147 CB ARG A 724 10.704 -8.791 -3.913 1.00 64.40 C ATOM 148 CG ARG A 724 10.224 -9.381 -5.217 1.00 14.01 C ATOM 149 CD ARG A 724 9.659 -10.766 -5.013 1.00 15.42 C ATOM 150 NE ARG A 724 10.632 -11.649 -4.372 1.00 22.34 N ATOM 151 CZ ARG A 724 11.195 -12.705 -4.950 1.00 42.24 C ATOM 152 NH1 ARG A 724 10.897 -13.018 -6.206 1.00 21.11 N ATOM 153 NH2 ARG A 724 12.078 -13.437 -4.274 1.00 62.00 N ATOM 0 H ARG A 724 9.744 -6.584 -4.689 1.00 24.12 H new ATOM 0 HA ARG A 724 11.951 -7.261 -3.077 1.00 2.45 H new ATOM 0 HB2 ARG A 724 11.313 -9.533 -3.397 1.00 64.40 H new ATOM 0 HB3 ARG A 724 9.839 -8.593 -3.280 1.00 64.40 H new ATOM 0 HG2 ARG A 724 9.462 -8.735 -5.653 1.00 14.01 H new ATOM 0 HG3 ARG A 724 11.050 -9.423 -5.926 1.00 14.01 H new ATOM 0 HD2 ARG A 724 8.759 -10.707 -4.400 1.00 15.42 H new ATOM 0 HD3 ARG A 724 9.363 -11.185 -5.975 1.00 15.42 H new ATOM 0 HE ARG A 724 10.898 -11.439 -3.410 1.00 22.34 H new ATOM 0 HH11 ARG A 724 10.234 -12.447 -6.730 1.00 21.11 H new ATOM 0 HH12 ARG A 724 11.331 -13.829 -6.646 1.00 21.11 H new ATOM 0 HH21 ARG A 724 12.321 -13.187 -3.315 1.00 62.00 H new ATOM 0 HH22 ARG A 724 12.512 -14.248 -4.715 1.00 62.00 H new ATOM 167 N LYS A 725 12.501 -7.278 -6.253 1.00 33.04 N ATOM 168 CA LYS A 725 13.558 -7.406 -7.241 1.00 43.23 C ATOM 169 C LYS A 725 14.665 -6.443 -6.945 1.00 3.20 C ATOM 170 O LYS A 725 15.831 -6.714 -7.218 1.00 13.21 O ATOM 171 CB LYS A 725 13.026 -7.197 -8.681 1.00 53.34 C ATOM 172 CG LYS A 725 12.371 -8.438 -9.316 1.00 25.40 C ATOM 173 CD LYS A 725 11.151 -8.914 -8.537 1.00 61.14 C ATOM 174 CE LYS A 725 10.002 -7.914 -8.603 1.00 30.43 C ATOM 175 NZ LYS A 725 9.509 -7.735 -9.981 1.00 53.40 N ATOM 0 H LYS A 725 11.639 -6.857 -6.601 1.00 33.04 H new ATOM 0 HA LYS A 725 13.947 -8.422 -7.181 1.00 43.23 H new ATOM 0 HB2 LYS A 725 12.298 -6.386 -8.670 1.00 53.34 H new ATOM 0 HB3 LYS A 725 13.852 -6.876 -9.315 1.00 53.34 H new ATOM 0 HG2 LYS A 725 12.077 -8.207 -10.340 1.00 25.40 H new ATOM 0 HG3 LYS A 725 13.102 -9.245 -9.369 1.00 25.40 H new ATOM 0 HD2 LYS A 725 10.819 -9.873 -8.934 1.00 61.14 H new ATOM 0 HD3 LYS A 725 11.428 -9.079 -7.496 1.00 61.14 H new ATOM 0 HE2 LYS A 725 9.186 -8.256 -7.967 1.00 30.43 H new ATOM 0 HE3 LYS A 725 10.333 -6.954 -8.208 1.00 30.43 H new ATOM 0 HZ1 LYS A 725 8.585 -7.258 -9.960 1.00 53.40 H new ATOM 0 HZ2 LYS A 725 10.185 -7.156 -10.519 1.00 53.40 H new ATOM 0 HZ3 LYS A 725 9.409 -8.664 -10.437 1.00 53.40 H new ATOM 189 N GLU A 726 14.310 -5.327 -6.376 1.00 44.13 N ATOM 190 CA GLU A 726 15.268 -4.345 -6.042 1.00 23.24 C ATOM 191 C GLU A 726 15.795 -4.500 -4.599 1.00 64.34 C ATOM 192 O GLU A 726 16.889 -5.021 -4.398 1.00 0.51 O ATOM 193 CB GLU A 726 14.758 -2.909 -6.349 1.00 74.35 C ATOM 194 CG GLU A 726 13.347 -2.607 -5.877 1.00 5.30 C ATOM 195 CD GLU A 726 12.851 -1.286 -6.381 1.00 12.34 C ATOM 196 OE1 GLU A 726 13.195 -0.254 -5.790 1.00 13.43 O ATOM 197 OE2 GLU A 726 12.115 -1.265 -7.383 1.00 23.11 O ATOM 0 H GLU A 726 13.349 -5.084 -6.136 1.00 44.13 H new ATOM 0 HA GLU A 726 16.129 -4.511 -6.690 1.00 23.24 H new ATOM 0 HB2 GLU A 726 15.439 -2.193 -5.888 1.00 74.35 H new ATOM 0 HB3 GLU A 726 14.806 -2.747 -7.426 1.00 74.35 H new ATOM 0 HG2 GLU A 726 12.676 -3.397 -6.214 1.00 5.30 H new ATOM 0 HG3 GLU A 726 13.322 -2.611 -4.787 1.00 5.30 H new ATOM 204 N PHE A 727 15.013 -4.087 -3.612 1.00 23.30 N ATOM 205 CA PHE A 727 15.504 -4.064 -2.235 1.00 34.12 C ATOM 206 C PHE A 727 15.459 -5.420 -1.569 1.00 71.21 C ATOM 207 O PHE A 727 16.444 -5.859 -0.986 1.00 42.30 O ATOM 208 CB PHE A 727 14.799 -3.025 -1.378 1.00 44.32 C ATOM 209 CG PHE A 727 15.362 -2.951 0.025 1.00 12.14 C ATOM 210 CD1 PHE A 727 16.688 -2.601 0.234 1.00 63.12 C ATOM 211 CD2 PHE A 727 14.578 -3.247 1.116 1.00 60.25 C ATOM 212 CE1 PHE A 727 17.210 -2.545 1.508 1.00 51.41 C ATOM 213 CE2 PHE A 727 15.098 -3.194 2.394 1.00 13.13 C ATOM 214 CZ PHE A 727 16.413 -2.842 2.589 1.00 32.05 C ATOM 0 H PHE A 727 14.052 -3.768 -3.731 1.00 23.30 H new ATOM 0 HA PHE A 727 16.552 -3.774 -2.314 1.00 34.12 H new ATOM 0 HB2 PHE A 727 14.886 -2.048 -1.853 1.00 44.32 H new ATOM 0 HB3 PHE A 727 13.736 -3.261 -1.327 1.00 44.32 H new ATOM 0 HD1 PHE A 727 17.319 -2.370 -0.612 1.00 63.12 H new ATOM 0 HD2 PHE A 727 13.544 -3.524 0.971 1.00 60.25 H new ATOM 0 HE1 PHE A 727 18.243 -2.268 1.658 1.00 51.41 H new ATOM 0 HE2 PHE A 727 14.471 -3.429 3.241 1.00 13.13 H new ATOM 0 HZ PHE A 727 16.819 -2.799 3.589 1.00 32.05 H new ATOM 224 N ALA A 728 14.314 -6.083 -1.654 1.00 2.15 N ATOM 225 CA ALA A 728 14.087 -7.340 -0.924 1.00 23.01 C ATOM 226 C ALA A 728 15.132 -8.383 -1.237 1.00 75.13 C ATOM 227 O ALA A 728 15.477 -9.175 -0.390 1.00 64.24 O ATOM 228 CB ALA A 728 12.716 -7.874 -1.174 1.00 1.03 C ATOM 0 H ALA A 728 13.522 -5.778 -2.220 1.00 2.15 H new ATOM 0 HA ALA A 728 14.175 -7.103 0.136 1.00 23.01 H new ATOM 0 HB1 ALA A 728 12.581 -8.803 -0.620 1.00 1.03 H new ATOM 0 HB2 ALA A 728 11.976 -7.145 -0.845 1.00 1.03 H new ATOM 0 HB3 ALA A 728 12.589 -8.065 -2.240 1.00 1.03 H new ATOM 234 N LYS A 729 15.639 -8.371 -2.457 1.00 21.24 N ATOM 235 CA LYS A 729 16.683 -9.304 -2.862 1.00 42.41 C ATOM 236 C LYS A 729 17.905 -9.225 -1.904 1.00 33.12 C ATOM 237 O LYS A 729 18.612 -10.208 -1.698 1.00 45.03 O ATOM 238 CB LYS A 729 17.108 -9.038 -4.322 1.00 53.13 C ATOM 239 CG LYS A 729 18.217 -9.973 -4.880 1.00 43.12 C ATOM 240 CD LYS A 729 17.701 -11.393 -5.228 1.00 54.43 C ATOM 241 CE LYS A 729 17.452 -12.251 -3.990 1.00 10.44 C ATOM 242 NZ LYS A 729 17.118 -13.643 -4.345 1.00 3.34 N ATOM 0 H LYS A 729 15.345 -7.724 -3.189 1.00 21.24 H new ATOM 0 HA LYS A 729 16.279 -10.315 -2.801 1.00 42.41 H new ATOM 0 HB2 LYS A 729 16.228 -9.127 -4.959 1.00 53.13 H new ATOM 0 HB3 LYS A 729 17.454 -8.007 -4.399 1.00 53.13 H new ATOM 0 HG2 LYS A 729 18.648 -9.521 -5.773 1.00 43.12 H new ATOM 0 HG3 LYS A 729 19.018 -10.055 -4.145 1.00 43.12 H new ATOM 0 HD2 LYS A 729 16.776 -11.309 -5.798 1.00 54.43 H new ATOM 0 HD3 LYS A 729 18.427 -11.891 -5.870 1.00 54.43 H new ATOM 0 HE2 LYS A 729 18.339 -12.241 -3.356 1.00 10.44 H new ATOM 0 HE3 LYS A 729 16.638 -11.820 -3.407 1.00 10.44 H new ATOM 0 HZ1 LYS A 729 16.956 -14.193 -3.477 1.00 3.34 H new ATOM 0 HZ2 LYS A 729 16.257 -13.655 -4.929 1.00 3.34 H new ATOM 0 HZ3 LYS A 729 17.905 -14.063 -4.880 1.00 3.34 H new ATOM 256 N PHE A 730 18.116 -8.063 -1.329 1.00 42.22 N ATOM 257 CA PHE A 730 19.170 -7.863 -0.363 1.00 41.42 C ATOM 258 C PHE A 730 18.796 -8.468 0.969 1.00 44.32 C ATOM 259 O PHE A 730 19.489 -9.355 1.483 1.00 5.43 O ATOM 260 CB PHE A 730 19.435 -6.387 -0.188 1.00 32.45 C ATOM 261 CG PHE A 730 20.102 -5.750 -1.353 1.00 12.33 C ATOM 262 CD1 PHE A 730 21.476 -5.709 -1.438 1.00 32.23 C ATOM 263 CD2 PHE A 730 19.357 -5.195 -2.364 1.00 11.34 C ATOM 264 CE1 PHE A 730 22.100 -5.118 -2.517 1.00 31.42 C ATOM 265 CE2 PHE A 730 19.968 -4.603 -3.451 1.00 73.34 C ATOM 266 CZ PHE A 730 21.343 -4.564 -3.527 1.00 14.31 C ATOM 0 H PHE A 730 17.560 -7.229 -1.519 1.00 42.22 H new ATOM 0 HA PHE A 730 20.070 -8.355 -0.732 1.00 41.42 H new ATOM 0 HB2 PHE A 730 18.489 -5.878 -0.001 1.00 32.45 H new ATOM 0 HB3 PHE A 730 20.055 -6.242 0.697 1.00 32.45 H new ATOM 0 HD1 PHE A 730 22.072 -6.145 -0.650 1.00 32.23 H new ATOM 0 HD2 PHE A 730 18.279 -5.222 -2.308 1.00 11.34 H new ATOM 0 HE1 PHE A 730 23.178 -5.089 -2.570 1.00 31.42 H new ATOM 0 HE2 PHE A 730 19.370 -4.172 -4.240 1.00 73.34 H new ATOM 0 HZ PHE A 730 21.826 -4.101 -4.375 1.00 14.31 H new ATOM 276 N GLU A 731 17.679 -8.005 1.520 1.00 23.00 N ATOM 277 CA GLU A 731 17.224 -8.429 2.840 1.00 31.35 C ATOM 278 C GLU A 731 16.974 -9.935 2.893 1.00 75.15 C ATOM 279 O GLU A 731 17.082 -10.551 3.953 1.00 70.41 O ATOM 280 CB GLU A 731 15.967 -7.658 3.261 1.00 5.14 C ATOM 281 CG GLU A 731 14.759 -7.923 2.392 1.00 60.20 C ATOM 282 CD GLU A 731 13.524 -7.206 2.870 1.00 12.42 C ATOM 283 OE1 GLU A 731 12.884 -7.692 3.845 1.00 14.31 O ATOM 284 OE2 GLU A 731 13.171 -6.168 2.288 1.00 12.32 O ATOM 0 H GLU A 731 17.065 -7.328 1.067 1.00 23.00 H new ATOM 0 HA GLU A 731 18.021 -8.200 3.547 1.00 31.35 H new ATOM 0 HB2 GLU A 731 15.723 -7.917 4.291 1.00 5.14 H new ATOM 0 HB3 GLU A 731 16.186 -6.590 3.244 1.00 5.14 H new ATOM 0 HG2 GLU A 731 14.979 -7.615 1.370 1.00 60.20 H new ATOM 0 HG3 GLU A 731 14.564 -8.995 2.367 1.00 60.20 H new ATOM 291 N GLU A 732 16.641 -10.519 1.735 1.00 61.43 N ATOM 292 CA GLU A 732 16.349 -11.951 1.623 1.00 35.42 C ATOM 293 C GLU A 732 17.422 -12.837 2.236 1.00 31.14 C ATOM 294 O GLU A 732 17.125 -13.919 2.696 1.00 40.22 O ATOM 295 CB GLU A 732 16.071 -12.370 0.182 1.00 10.33 C ATOM 296 CG GLU A 732 14.634 -12.158 -0.250 1.00 52.42 C ATOM 297 CD GLU A 732 14.354 -12.719 -1.616 1.00 52.11 C ATOM 298 OE1 GLU A 732 14.557 -13.931 -1.815 1.00 43.11 O ATOM 299 OE2 GLU A 732 13.926 -11.954 -2.499 1.00 13.22 O ATOM 0 H GLU A 732 16.567 -10.013 0.853 1.00 61.43 H new ATOM 0 HA GLU A 732 15.441 -12.101 2.207 1.00 35.42 H new ATOM 0 HB2 GLU A 732 16.727 -11.808 -0.483 1.00 10.33 H new ATOM 0 HB3 GLU A 732 16.324 -13.424 0.064 1.00 10.33 H new ATOM 0 HG2 GLU A 732 13.968 -12.626 0.475 1.00 52.42 H new ATOM 0 HG3 GLU A 732 14.411 -11.091 -0.246 1.00 52.42 H new ATOM 306 N GLU A 733 18.669 -12.391 2.225 1.00 45.01 N ATOM 307 CA GLU A 733 19.741 -13.201 2.780 1.00 24.21 C ATOM 308 C GLU A 733 19.535 -13.442 4.269 1.00 64.51 C ATOM 309 O GLU A 733 19.527 -14.579 4.714 1.00 12.11 O ATOM 310 CB GLU A 733 21.088 -12.569 2.534 1.00 65.50 C ATOM 311 CG GLU A 733 21.432 -12.425 1.081 1.00 65.51 C ATOM 312 CD GLU A 733 22.848 -11.991 0.875 1.00 13.31 C ATOM 313 OE1 GLU A 733 23.147 -10.801 1.083 1.00 31.23 O ATOM 314 OE2 GLU A 733 23.684 -12.840 0.509 1.00 14.42 O ATOM 0 H GLU A 733 18.960 -11.490 1.845 1.00 45.01 H new ATOM 0 HA GLU A 733 19.717 -14.164 2.270 1.00 24.21 H new ATOM 0 HB2 GLU A 733 21.108 -11.585 3.002 1.00 65.50 H new ATOM 0 HB3 GLU A 733 21.856 -13.170 3.022 1.00 65.50 H new ATOM 0 HG2 GLU A 733 21.268 -13.376 0.575 1.00 65.51 H new ATOM 0 HG3 GLU A 733 20.761 -11.700 0.621 1.00 65.51 H new ATOM 321 N ARG A 734 19.356 -12.371 5.028 1.00 30.15 N ATOM 322 CA ARG A 734 19.071 -12.486 6.456 1.00 32.51 C ATOM 323 C ARG A 734 17.643 -12.959 6.699 1.00 54.14 C ATOM 324 O ARG A 734 17.386 -13.748 7.610 1.00 53.42 O ATOM 325 CB ARG A 734 19.342 -11.166 7.191 1.00 34.34 C ATOM 326 CG ARG A 734 20.819 -10.785 7.261 1.00 52.53 C ATOM 327 CD ARG A 734 21.628 -11.828 8.031 1.00 74.55 C ATOM 328 NE ARG A 734 23.070 -11.517 8.043 1.00 4.31 N ATOM 329 CZ ARG A 734 24.032 -12.363 8.458 1.00 5.22 C ATOM 330 NH1 ARG A 734 23.710 -13.562 8.931 1.00 43.22 N ATOM 331 NH2 ARG A 734 25.304 -12.001 8.400 1.00 53.30 N ATOM 0 H ARG A 734 19.402 -11.412 4.682 1.00 30.15 H new ATOM 0 HA ARG A 734 19.748 -13.238 6.862 1.00 32.51 H new ATOM 0 HB2 ARG A 734 18.794 -10.366 6.693 1.00 34.34 H new ATOM 0 HB3 ARG A 734 18.948 -11.239 8.205 1.00 34.34 H new ATOM 0 HG2 ARG A 734 21.219 -10.685 6.252 1.00 52.53 H new ATOM 0 HG3 ARG A 734 20.923 -9.813 7.743 1.00 52.53 H new ATOM 0 HD2 ARG A 734 21.262 -11.885 9.056 1.00 74.55 H new ATOM 0 HD3 ARG A 734 21.473 -12.809 7.582 1.00 74.55 H new ATOM 0 HE ARG A 734 23.359 -10.596 7.714 1.00 4.31 H new ATOM 0 HH11 ARG A 734 22.731 -13.845 8.981 1.00 43.22 H new ATOM 0 HH12 ARG A 734 24.442 -14.200 9.244 1.00 43.22 H new ATOM 0 HH21 ARG A 734 25.556 -11.080 8.041 1.00 53.30 H new ATOM 0 HH22 ARG A 734 26.032 -12.643 8.715 1.00 53.30 H new ATOM 345 N ALA A 735 16.719 -12.478 5.876 1.00 63.33 N ATOM 346 CA ALA A 735 15.307 -12.829 6.004 1.00 54.12 C ATOM 347 C ALA A 735 15.096 -14.323 5.829 1.00 4.43 C ATOM 348 O ALA A 735 14.519 -14.973 6.677 1.00 53.01 O ATOM 349 CB ALA A 735 14.468 -12.050 5.001 1.00 45.44 C ATOM 0 H ALA A 735 16.923 -11.839 5.107 1.00 63.33 H new ATOM 0 HA ALA A 735 14.984 -12.559 7.009 1.00 54.12 H new ATOM 0 HB1 ALA A 735 13.419 -12.325 5.112 1.00 45.44 H new ATOM 0 HB2 ALA A 735 14.584 -10.981 5.182 1.00 45.44 H new ATOM 0 HB3 ALA A 735 14.799 -12.285 3.989 1.00 45.44 H new ATOM 355 N ARG A 736 15.596 -14.865 4.735 1.00 12.34 N ATOM 356 CA ARG A 736 15.435 -16.287 4.449 1.00 2.44 C ATOM 357 C ARG A 736 16.361 -17.141 5.343 1.00 32.24 C ATOM 358 O ARG A 736 16.236 -18.359 5.398 1.00 54.33 O ATOM 359 CB ARG A 736 15.707 -16.583 2.962 1.00 1.54 C ATOM 360 CG ARG A 736 15.336 -17.984 2.552 1.00 30.31 C ATOM 361 CD ARG A 736 15.786 -18.313 1.152 1.00 34.44 C ATOM 362 NE ARG A 736 15.408 -19.674 0.801 1.00 64.44 N ATOM 363 CZ ARG A 736 16.268 -20.667 0.542 1.00 32.41 C ATOM 364 NH1 ARG A 736 17.568 -20.417 0.371 1.00 3.24 N ATOM 365 NH2 ARG A 736 15.825 -21.879 0.404 1.00 44.42 N ATOM 0 H ARG A 736 16.117 -14.347 4.027 1.00 12.34 H new ATOM 0 HA ARG A 736 14.402 -16.554 4.671 1.00 2.44 H new ATOM 0 HB2 ARG A 736 15.149 -15.874 2.350 1.00 1.54 H new ATOM 0 HB3 ARG A 736 16.765 -16.420 2.755 1.00 1.54 H new ATOM 0 HG2 ARG A 736 15.781 -18.693 3.250 1.00 30.31 H new ATOM 0 HG3 ARG A 736 14.255 -18.105 2.621 1.00 30.31 H new ATOM 0 HD2 ARG A 736 15.340 -17.612 0.446 1.00 34.44 H new ATOM 0 HD3 ARG A 736 16.867 -18.198 1.075 1.00 34.44 H new ATOM 0 HE ARG A 736 14.412 -19.888 0.748 1.00 64.44 H new ATOM 0 HH11 ARG A 736 17.916 -19.461 0.437 1.00 3.24 H new ATOM 0 HH12 ARG A 736 18.213 -21.182 0.174 1.00 3.24 H new ATOM 0 HH21 ARG A 736 14.827 -22.070 0.493 1.00 44.42 H new ATOM 0 HH22 ARG A 736 16.475 -22.640 0.207 1.00 44.42 H new ATOM 379 N ALA A 737 17.272 -16.493 6.031 1.00 24.21 N ATOM 380 CA ALA A 737 18.193 -17.192 6.915 1.00 11.35 C ATOM 381 C ALA A 737 17.487 -17.680 8.167 1.00 33.11 C ATOM 382 O ALA A 737 17.893 -18.667 8.777 1.00 44.41 O ATOM 383 CB ALA A 737 19.338 -16.294 7.287 1.00 20.31 C ATOM 0 H ALA A 737 17.400 -15.482 6.000 1.00 24.21 H new ATOM 0 HA ALA A 737 18.578 -18.061 6.381 1.00 11.35 H new ATOM 0 HB1 ALA A 737 20.020 -16.829 7.948 1.00 20.31 H new ATOM 0 HB2 ALA A 737 19.870 -15.991 6.385 1.00 20.31 H new ATOM 0 HB3 ALA A 737 18.956 -15.410 7.797 1.00 20.31 H new ATOM 389 N LYS A 738 16.432 -16.986 8.548 1.00 75.24 N ATOM 390 CA LYS A 738 15.689 -17.323 9.746 1.00 74.45 C ATOM 391 C LYS A 738 14.231 -17.550 9.443 1.00 14.54 C ATOM 392 O LYS A 738 13.532 -18.241 10.184 1.00 43.41 O ATOM 393 CB LYS A 738 15.845 -16.221 10.805 1.00 53.23 C ATOM 394 CG LYS A 738 17.271 -16.024 11.285 1.00 21.30 C ATOM 395 CD LYS A 738 17.820 -17.298 11.895 1.00 54.33 C ATOM 396 CE LYS A 738 19.265 -17.142 12.293 1.00 31.35 C ATOM 397 NZ LYS A 738 19.827 -18.403 12.813 1.00 5.03 N ATOM 0 H LYS A 738 16.068 -16.179 8.041 1.00 75.24 H new ATOM 0 HA LYS A 738 16.100 -18.252 10.140 1.00 74.45 H new ATOM 0 HB2 LYS A 738 15.478 -15.281 10.393 1.00 53.23 H new ATOM 0 HB3 LYS A 738 15.214 -16.462 11.661 1.00 53.23 H new ATOM 0 HG2 LYS A 738 17.900 -15.716 10.450 1.00 21.30 H new ATOM 0 HG3 LYS A 738 17.303 -15.221 12.021 1.00 21.30 H new ATOM 0 HD2 LYS A 738 17.228 -17.568 12.769 1.00 54.33 H new ATOM 0 HD3 LYS A 738 17.725 -18.115 11.180 1.00 54.33 H new ATOM 0 HE2 LYS A 738 19.846 -16.812 11.432 1.00 31.35 H new ATOM 0 HE3 LYS A 738 19.351 -16.365 13.052 1.00 31.35 H new ATOM 0 HZ1 LYS A 738 20.822 -18.257 13.076 1.00 5.03 H new ATOM 0 HZ2 LYS A 738 19.288 -18.704 13.650 1.00 5.03 H new ATOM 0 HZ3 LYS A 738 19.767 -19.138 12.080 1.00 5.03 H new ATOM 411 N TRP A 739 13.770 -16.979 8.360 1.00 43.11 N ATOM 412 CA TRP A 739 12.374 -17.036 7.998 1.00 32.34 C ATOM 413 C TRP A 739 12.212 -17.562 6.583 1.00 53.32 C ATOM 414 O TRP A 739 11.412 -17.037 5.789 1.00 10.24 O ATOM 415 CB TRP A 739 11.748 -15.641 8.130 1.00 1.10 C ATOM 416 CG TRP A 739 11.905 -15.064 9.496 1.00 31.02 C ATOM 417 CD1 TRP A 739 13.012 -14.445 9.996 1.00 61.54 C ATOM 418 CD2 TRP A 739 10.937 -15.058 10.538 1.00 74.32 C ATOM 419 NE1 TRP A 739 12.800 -14.075 11.285 1.00 63.12 N ATOM 420 CE2 TRP A 739 11.527 -14.429 11.646 1.00 24.13 C ATOM 421 CE3 TRP A 739 9.625 -15.524 10.645 1.00 53.23 C ATOM 422 CZ2 TRP A 739 10.854 -14.256 12.845 1.00 12.11 C ATOM 423 CZ3 TRP A 739 8.958 -15.349 11.834 1.00 74.43 C ATOM 424 CH2 TRP A 739 9.573 -14.721 12.920 1.00 44.02 C ATOM 0 H TRP A 739 14.352 -16.460 7.702 1.00 43.11 H new ATOM 0 HA TRP A 739 11.860 -17.720 8.674 1.00 32.34 H new ATOM 0 HB2 TRP A 739 12.207 -14.971 7.403 1.00 1.10 H new ATOM 0 HB3 TRP A 739 10.688 -15.699 7.885 1.00 1.10 H new ATOM 0 HD1 TRP A 739 13.926 -14.274 9.446 1.00 61.54 H new ATOM 0 HE1 TRP A 739 13.479 -13.609 11.887 1.00 63.12 H new ATOM 0 HE3 TRP A 739 9.144 -16.012 9.810 1.00 53.23 H new ATOM 0 HZ2 TRP A 739 11.325 -13.772 13.688 1.00 12.11 H new ATOM 0 HZ3 TRP A 739 7.942 -15.703 11.930 1.00 74.43 H new ATOM 0 HH2 TRP A 739 9.022 -14.601 13.841 1.00 44.02 H new ATOM 435 N ASP A 740 12.962 -18.600 6.267 1.00 1.22 N ATOM 436 CA ASP A 740 12.892 -19.246 4.943 1.00 50.14 C ATOM 437 C ASP A 740 11.486 -19.781 4.658 1.00 15.14 C ATOM 438 O ASP A 740 11.017 -19.736 3.531 1.00 33.20 O ATOM 439 CB ASP A 740 13.936 -20.388 4.824 1.00 50.25 C ATOM 440 CG ASP A 740 13.597 -21.611 5.655 1.00 74.03 C ATOM 441 OD1 ASP A 740 13.542 -21.502 6.900 1.00 51.02 O ATOM 442 OD2 ASP A 740 13.396 -22.692 5.069 1.00 4.45 O ATOM 0 H ASP A 740 13.635 -19.026 6.904 1.00 1.22 H new ATOM 0 HA ASP A 740 13.125 -18.486 4.197 1.00 50.14 H new ATOM 0 HB2 ASP A 740 14.022 -20.682 3.778 1.00 50.25 H new ATOM 0 HB3 ASP A 740 14.912 -20.010 5.130 1.00 50.25 H new ATOM 447 N THR A 741 10.822 -20.260 5.692 1.00 5.33 N ATOM 448 CA THR A 741 9.470 -20.787 5.563 1.00 22.51 C ATOM 449 C THR A 741 8.438 -19.641 5.467 1.00 14.32 C ATOM 450 O THR A 741 7.325 -19.824 4.966 1.00 5.30 O ATOM 451 CB THR A 741 9.109 -21.741 6.759 1.00 51.40 C ATOM 452 OG1 THR A 741 7.810 -22.321 6.562 1.00 44.23 O ATOM 453 CG2 THR A 741 9.127 -20.988 8.078 1.00 62.32 C ATOM 0 H THR A 741 11.197 -20.297 6.640 1.00 5.33 H new ATOM 0 HA THR A 741 9.434 -21.368 4.642 1.00 22.51 H new ATOM 0 HB THR A 741 9.859 -22.531 6.793 1.00 51.40 H new ATOM 0 HG1 THR A 741 7.599 -22.914 7.313 1.00 44.23 H new ATOM 0 HG21 THR A 741 8.874 -21.670 8.890 1.00 62.32 H new ATOM 0 HG22 THR A 741 10.121 -20.575 8.248 1.00 62.32 H new ATOM 0 HG23 THR A 741 8.399 -20.178 8.044 1.00 62.32 H new ATOM 461 N ALA A 742 8.821 -18.475 5.945 1.00 73.32 N ATOM 462 CA ALA A 742 7.932 -17.341 5.988 1.00 32.44 C ATOM 463 C ALA A 742 7.890 -16.615 4.655 1.00 54.24 C ATOM 464 O ALA A 742 6.819 -16.351 4.119 1.00 55.23 O ATOM 465 CB ALA A 742 8.351 -16.393 7.090 1.00 33.03 C ATOM 0 H ALA A 742 9.755 -18.291 6.312 1.00 73.32 H new ATOM 0 HA ALA A 742 6.928 -17.710 6.196 1.00 32.44 H new ATOM 0 HB1 ALA A 742 7.673 -15.540 7.114 1.00 33.03 H new ATOM 0 HB2 ALA A 742 8.316 -16.911 8.048 1.00 33.03 H new ATOM 0 HB3 ALA A 742 9.367 -16.044 6.903 1.00 33.03 H new ATOM 471 N ASN A 743 9.051 -16.303 4.119 1.00 4.55 N ATOM 472 CA ASN A 743 9.122 -15.533 2.871 1.00 42.03 C ATOM 473 C ASN A 743 8.915 -16.423 1.673 1.00 51.30 C ATOM 474 O ASN A 743 8.302 -16.026 0.689 1.00 24.52 O ATOM 475 CB ASN A 743 10.480 -14.810 2.747 1.00 60.42 C ATOM 476 CG ASN A 743 10.753 -13.856 3.890 1.00 44.31 C ATOM 477 OD1 ASN A 743 10.372 -12.694 3.849 1.00 61.11 O ATOM 478 ND2 ASN A 743 11.418 -14.337 4.903 1.00 53.12 N ATOM 0 H ASN A 743 9.955 -16.562 4.514 1.00 4.55 H new ATOM 0 HA ASN A 743 8.325 -14.790 2.900 1.00 42.03 H new ATOM 0 HB2 ASN A 743 11.277 -15.552 2.703 1.00 60.42 H new ATOM 0 HB3 ASN A 743 10.506 -14.258 1.807 1.00 60.42 H new ATOM 0 HD21 ASN A 743 11.638 -13.739 5.699 1.00 53.12 H new ATOM 0 HD22 ASN A 743 11.718 -15.312 4.899 1.00 53.12 H new ATOM 485 N ASN A 744 9.409 -17.617 1.758 1.00 30.45 N ATOM 486 CA ASN A 744 9.308 -18.552 0.670 1.00 31.32 C ATOM 487 C ASN A 744 8.260 -19.563 0.919 1.00 11.43 C ATOM 488 O ASN A 744 8.061 -19.991 2.050 1.00 34.11 O ATOM 489 CB ASN A 744 10.632 -19.221 0.417 1.00 51.10 C ATOM 490 CG ASN A 744 11.613 -18.305 -0.261 1.00 22.21 C ATOM 491 OD1 ASN A 744 12.796 -18.296 0.060 1.00 32.01 O ATOM 492 ND2 ASN A 744 11.140 -17.557 -1.224 1.00 55.01 N ATOM 0 H ASN A 744 9.894 -17.976 2.580 1.00 30.45 H new ATOM 0 HA ASN A 744 9.025 -17.989 -0.220 1.00 31.32 H new ATOM 0 HB2 ASN A 744 11.051 -19.562 1.364 1.00 51.10 H new ATOM 0 HB3 ASN A 744 10.478 -20.106 -0.201 1.00 51.10 H new ATOM 0 HD21 ASN A 744 11.763 -16.936 -1.740 1.00 55.01 H new ATOM 0 HD22 ASN A 744 10.148 -17.595 -1.459 1.00 55.01 H new ATOM 499 N PRO A 745 7.556 -19.961 -0.117 1.00 1.22 N ATOM 500 CA PRO A 745 6.572 -21.002 -0.019 1.00 51.35 C ATOM 501 C PRO A 745 7.210 -22.372 0.199 1.00 25.54 C ATOM 502 O PRO A 745 7.191 -22.920 1.315 1.00 21.24 O ATOM 503 CB PRO A 745 5.845 -20.948 -1.381 1.00 42.32 C ATOM 504 CG PRO A 745 6.828 -20.321 -2.313 1.00 54.14 C ATOM 505 CD PRO A 745 7.649 -19.393 -1.487 1.00 63.54 C ATOM 0 HA PRO A 745 5.906 -20.857 0.831 1.00 51.35 H new ATOM 0 HB2 PRO A 745 5.561 -21.945 -1.718 1.00 42.32 H new ATOM 0 HB3 PRO A 745 4.929 -20.360 -1.318 1.00 42.32 H new ATOM 0 HG2 PRO A 745 7.453 -21.078 -2.786 1.00 54.14 H new ATOM 0 HG3 PRO A 745 6.318 -19.783 -3.113 1.00 54.14 H new ATOM 0 HD2 PRO A 745 8.681 -19.355 -1.835 1.00 63.54 H new ATOM 0 HD3 PRO A 745 7.262 -18.375 -1.525 1.00 63.54 H new ATOM 513 N LEU A 746 7.777 -22.893 -0.832 1.00 4.34 N ATOM 514 CA LEU A 746 8.314 -24.220 -0.815 1.00 61.42 C ATOM 515 C LEU A 746 9.799 -24.214 -0.547 1.00 50.33 C ATOM 516 O LEU A 746 10.309 -25.046 0.195 1.00 10.45 O ATOM 517 CB LEU A 746 7.998 -24.925 -2.119 1.00 72.23 C ATOM 518 CG LEU A 746 8.640 -26.301 -2.325 1.00 62.55 C ATOM 519 CD1 LEU A 746 8.244 -27.253 -1.201 1.00 12.22 C ATOM 520 CD2 LEU A 746 8.238 -26.880 -3.666 1.00 72.35 C ATOM 0 H LEU A 746 7.885 -22.410 -1.724 1.00 4.34 H new ATOM 0 HA LEU A 746 7.843 -24.767 0.002 1.00 61.42 H new ATOM 0 HB2 LEU A 746 6.916 -25.039 -2.192 1.00 72.23 H new ATOM 0 HB3 LEU A 746 8.307 -24.278 -2.940 1.00 72.23 H new ATOM 0 HG LEU A 746 9.723 -26.177 -2.309 1.00 62.55 H new ATOM 0 HD11 LEU A 746 8.710 -28.224 -1.366 1.00 12.22 H new ATOM 0 HD12 LEU A 746 8.578 -26.847 -0.246 1.00 12.22 H new ATOM 0 HD13 LEU A 746 7.160 -27.368 -1.187 1.00 12.22 H new ATOM 0 HD21 LEU A 746 8.703 -27.857 -3.795 1.00 72.35 H new ATOM 0 HD22 LEU A 746 7.154 -26.986 -3.706 1.00 72.35 H new ATOM 0 HD23 LEU A 746 8.567 -26.214 -4.463 1.00 72.35 H new ATOM 556 N LYS A 748 11.933 -21.474 -2.578 1.00 54.22 N ATOM 557 CA LYS A 748 12.237 -20.233 -3.148 1.00 52.52 C ATOM 558 C LYS A 748 11.032 -19.709 -3.882 1.00 33.05 C ATOM 559 O LYS A 748 9.970 -20.346 -3.884 1.00 21.01 O ATOM 560 CB LYS A 748 13.396 -20.400 -4.122 1.00 54.30 C ATOM 561 CG LYS A 748 14.756 -20.564 -3.480 1.00 45.41 C ATOM 562 CD LYS A 748 15.046 -19.471 -2.490 1.00 53.24 C ATOM 563 CE LYS A 748 15.202 -18.114 -3.171 1.00 34.41 C ATOM 564 NZ LYS A 748 16.356 -18.091 -4.089 1.00 24.32 N ATOM 0 HA LYS A 748 12.516 -19.528 -2.365 1.00 52.52 H new ATOM 0 HB2 LYS A 748 13.200 -21.270 -4.749 1.00 54.30 H new ATOM 0 HB3 LYS A 748 13.425 -19.532 -4.781 1.00 54.30 H new ATOM 0 HG2 LYS A 748 14.806 -21.530 -2.978 1.00 45.41 H new ATOM 0 HG3 LYS A 748 15.524 -20.566 -4.253 1.00 45.41 H new ATOM 0 HD2 LYS A 748 14.239 -19.420 -1.759 1.00 53.24 H new ATOM 0 HD3 LYS A 748 15.958 -19.710 -1.942 1.00 53.24 H new ATOM 0 HE2 LYS A 748 14.293 -17.878 -3.724 1.00 34.41 H new ATOM 0 HE3 LYS A 748 15.324 -17.339 -2.414 1.00 34.41 H new ATOM 0 HZ1 LYS A 748 16.595 -17.106 -4.321 1.00 24.32 H new ATOM 0 HZ2 LYS A 748 17.172 -18.547 -3.633 1.00 24.32 H new ATOM 0 HZ3 LYS A 748 16.116 -18.604 -4.961 1.00 24.32 H new ATOM 578 N GLU A 749 11.181 -18.567 -4.490 1.00 64.35 N ATOM 579 CA GLU A 749 10.120 -17.970 -5.267 1.00 72.51 C ATOM 580 C GLU A 749 9.925 -18.720 -6.577 1.00 51.13 C ATOM 581 O GLU A 749 8.806 -18.980 -6.997 1.00 74.24 O ATOM 582 CB GLU A 749 10.395 -16.468 -5.543 1.00 62.10 C ATOM 583 CG GLU A 749 11.613 -16.181 -6.447 1.00 50.10 C ATOM 584 CD GLU A 749 12.919 -16.490 -5.794 1.00 22.33 C ATOM 585 OE1 GLU A 749 13.466 -15.601 -5.120 1.00 23.31 O ATOM 586 OE2 GLU A 749 13.406 -17.630 -5.937 1.00 73.52 O ATOM 0 H GLU A 749 12.041 -18.019 -4.464 1.00 64.35 H new ATOM 0 HA GLU A 749 9.203 -18.042 -4.682 1.00 72.51 H new ATOM 0 HB2 GLU A 749 9.509 -16.031 -6.004 1.00 62.10 H new ATOM 0 HB3 GLU A 749 10.542 -15.960 -4.590 1.00 62.10 H new ATOM 0 HG2 GLU A 749 11.524 -16.768 -7.361 1.00 50.10 H new ATOM 0 HG3 GLU A 749 11.600 -15.131 -6.739 1.00 50.10 H new