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+ -173:sc= 0.457 (180deg=0.156) USER MOD Single : A 729 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0121) 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= 0.228 K(o=0.23,f=-0.82) USER MOD Single : A 744 ASN : amide:sc= 0.468 K(o=0.47,f=-3.6!) USER MOD Single : A 748 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0221) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 723 10.547 -4.472 -4.992 1.00 25.45 N ATOM 132 CA ASP A 723 11.273 -4.038 -3.796 1.00 14.55 C ATOM 133 C ASP A 723 11.834 -5.240 -3.066 1.00 11.14 C ATOM 134 O ASP A 723 12.820 -5.145 -2.336 1.00 23.55 O ATOM 135 CB ASP A 723 10.352 -3.232 -2.857 1.00 23.40 C ATOM 136 CG ASP A 723 9.977 -1.870 -3.415 1.00 1.12 C ATOM 137 OD1 ASP A 723 10.815 -0.933 -3.324 1.00 72.14 O ATOM 138 OD2 ASP A 723 8.838 -1.721 -3.938 1.00 62.52 O ATOM 0 HA ASP A 723 12.094 -3.393 -4.108 1.00 14.55 H new ATOM 0 HB2 ASP A 723 9.443 -3.804 -2.670 1.00 23.40 H new ATOM 0 HB3 ASP A 723 10.849 -3.100 -1.896 1.00 23.40 H new ATOM 143 N ARG A 724 11.207 -6.364 -3.281 1.00 55.42 N ATOM 144 CA ARG A 724 11.633 -7.611 -2.734 1.00 1.35 C ATOM 145 C ARG A 724 12.931 -8.062 -3.388 1.00 42.13 C ATOM 146 O ARG A 724 13.852 -8.504 -2.714 1.00 52.20 O ATOM 147 CB ARG A 724 10.538 -8.644 -2.928 1.00 12.41 C ATOM 148 CG ARG A 724 10.813 -9.995 -2.344 1.00 55.32 C ATOM 149 CD ARG A 724 9.571 -10.847 -2.416 1.00 24.31 C ATOM 150 NE ARG A 724 8.509 -10.345 -1.522 1.00 31.41 N ATOM 151 CZ ARG A 724 7.276 -10.870 -1.426 1.00 45.32 C ATOM 152 NH1 ARG A 724 6.906 -11.874 -2.224 1.00 40.34 N ATOM 153 NH2 ARG A 724 6.406 -10.365 -0.549 1.00 43.33 N ATOM 0 H ARG A 724 10.367 -6.434 -3.855 1.00 55.42 H new ATOM 0 HA ARG A 724 11.822 -7.494 -1.667 1.00 1.35 H new ATOM 0 HB2 ARG A 724 9.618 -8.259 -2.489 1.00 12.41 H new ATOM 0 HB3 ARG A 724 10.357 -8.760 -3.997 1.00 12.41 H new ATOM 0 HG2 ARG A 724 11.627 -10.476 -2.886 1.00 55.32 H new ATOM 0 HG3 ARG A 724 11.136 -9.894 -1.308 1.00 55.32 H new ATOM 0 HD2 ARG A 724 9.203 -10.867 -3.442 1.00 24.31 H new ATOM 0 HD3 ARG A 724 9.818 -11.874 -2.146 1.00 24.31 H new ATOM 0 HE ARG A 724 8.727 -9.541 -0.934 1.00 31.41 H new ATOM 0 HH11 ARG A 724 7.561 -12.247 -2.911 1.00 40.34 H new ATOM 0 HH12 ARG A 724 5.969 -12.268 -2.146 1.00 40.34 H new ATOM 0 HH21 ARG A 724 6.678 -9.583 0.046 1.00 43.33 H new ATOM 0 HH22 ARG A 724 5.469 -10.762 -0.474 1.00 43.33 H new ATOM 167 N LYS A 725 13.001 -7.934 -4.709 1.00 35.02 N ATOM 168 CA LYS A 725 14.233 -8.251 -5.445 1.00 33.20 C ATOM 169 C LYS A 725 15.342 -7.285 -5.073 1.00 43.00 C ATOM 170 O LYS A 725 16.526 -7.619 -5.154 1.00 32.44 O ATOM 171 CB LYS A 725 14.000 -8.211 -6.974 1.00 33.44 C ATOM 172 CG LYS A 725 13.613 -9.559 -7.636 1.00 73.12 C ATOM 173 CD LYS A 725 12.200 -10.019 -7.279 1.00 1.24 C ATOM 174 CE LYS A 725 12.147 -10.733 -5.941 1.00 31.22 C ATOM 175 NZ LYS A 725 12.945 -11.971 -5.945 1.00 13.31 N ATOM 0 H LYS A 725 12.228 -7.616 -5.294 1.00 35.02 H new ATOM 0 HA LYS A 725 14.530 -9.262 -5.166 1.00 33.20 H new ATOM 0 HB2 LYS A 725 13.213 -7.487 -7.183 1.00 33.44 H new ATOM 0 HB3 LYS A 725 14.908 -7.842 -7.451 1.00 33.44 H new ATOM 0 HG2 LYS A 725 13.694 -9.462 -8.719 1.00 73.12 H new ATOM 0 HG3 LYS A 725 14.326 -10.325 -7.330 1.00 73.12 H new ATOM 0 HD2 LYS A 725 11.535 -9.156 -7.254 1.00 1.24 H new ATOM 0 HD3 LYS A 725 11.829 -10.685 -8.058 1.00 1.24 H new ATOM 0 HE2 LYS A 725 12.514 -10.067 -5.160 1.00 31.22 H new ATOM 0 HE3 LYS A 725 11.111 -10.970 -5.697 1.00 31.22 H new ATOM 0 HZ1 LYS A 725 12.788 -12.488 -5.056 1.00 13.31 H new ATOM 0 HZ2 LYS A 725 12.658 -12.567 -6.748 1.00 13.31 H new ATOM 0 HZ3 LYS A 725 13.954 -11.734 -6.034 1.00 13.31 H new ATOM 189 N GLU A 726 14.955 -6.098 -4.660 1.00 61.23 N ATOM 190 CA GLU A 726 15.892 -5.075 -4.318 1.00 45.53 C ATOM 191 C GLU A 726 16.312 -5.166 -2.842 1.00 60.02 C ATOM 192 O GLU A 726 17.294 -5.833 -2.507 1.00 44.13 O ATOM 193 CB GLU A 726 15.317 -3.684 -4.637 1.00 50.31 C ATOM 194 CG GLU A 726 16.272 -2.529 -4.373 1.00 44.12 C ATOM 195 CD GLU A 726 15.648 -1.195 -4.671 1.00 33.53 C ATOM 196 OE1 GLU A 726 14.901 -0.675 -3.813 1.00 24.33 O ATOM 197 OE2 GLU A 726 15.875 -0.662 -5.772 1.00 31.12 O ATOM 0 H GLU A 726 13.978 -5.824 -4.555 1.00 61.23 H new ATOM 0 HA GLU A 726 16.785 -5.227 -4.924 1.00 45.53 H new ATOM 0 HB2 GLU A 726 15.019 -3.660 -5.685 1.00 50.31 H new ATOM 0 HB3 GLU A 726 14.414 -3.534 -4.046 1.00 50.31 H new ATOM 0 HG2 GLU A 726 16.590 -2.554 -3.331 1.00 44.12 H new ATOM 0 HG3 GLU A 726 17.167 -2.654 -4.983 1.00 44.12 H new ATOM 204 N PHE A 727 15.560 -4.516 -1.970 1.00 12.13 N ATOM 205 CA PHE A 727 15.949 -4.411 -0.578 1.00 22.23 C ATOM 206 C PHE A 727 15.628 -5.648 0.212 1.00 21.32 C ATOM 207 O PHE A 727 16.428 -6.082 1.031 1.00 5.15 O ATOM 208 CB PHE A 727 15.349 -3.187 0.090 1.00 32.31 C ATOM 209 CG PHE A 727 15.751 -3.051 1.539 1.00 65.12 C ATOM 210 CD1 PHE A 727 17.038 -2.680 1.880 1.00 41.25 C ATOM 211 CD2 PHE A 727 14.845 -3.304 2.548 1.00 74.42 C ATOM 212 CE1 PHE A 727 17.410 -2.560 3.198 1.00 62.13 C ATOM 213 CE2 PHE A 727 15.210 -3.187 3.866 1.00 55.41 C ATOM 214 CZ PHE A 727 16.495 -2.813 4.194 1.00 62.42 C ATOM 0 H PHE A 727 14.680 -4.055 -2.202 1.00 12.13 H new ATOM 0 HA PHE A 727 17.033 -4.300 -0.585 1.00 22.23 H new ATOM 0 HB2 PHE A 727 15.659 -2.294 -0.453 1.00 32.31 H new ATOM 0 HB3 PHE A 727 14.262 -3.239 0.023 1.00 32.31 H new ATOM 0 HD1 PHE A 727 17.760 -2.482 1.102 1.00 41.25 H new ATOM 0 HD2 PHE A 727 13.836 -3.598 2.298 1.00 74.42 H new ATOM 0 HE1 PHE A 727 18.418 -2.268 3.451 1.00 62.13 H new ATOM 0 HE2 PHE A 727 14.490 -3.388 4.646 1.00 55.41 H new ATOM 0 HZ PHE A 727 16.783 -2.719 5.231 1.00 62.42 H new ATOM 224 N ALA A 728 14.457 -6.218 -0.025 1.00 11.31 N ATOM 225 CA ALA A 728 13.989 -7.348 0.778 1.00 43.03 C ATOM 226 C ALA A 728 14.963 -8.498 0.761 1.00 74.34 C ATOM 227 O ALA A 728 15.102 -9.189 1.736 1.00 2.42 O ATOM 228 CB ALA A 728 12.625 -7.799 0.349 1.00 72.23 C ATOM 0 H ALA A 728 13.814 -5.923 -0.760 1.00 11.31 H new ATOM 0 HA ALA A 728 13.920 -6.994 1.807 1.00 43.03 H new ATOM 0 HB1 ALA A 728 12.309 -8.640 0.967 1.00 72.23 H new ATOM 0 HB2 ALA A 728 11.917 -6.978 0.464 1.00 72.23 H new ATOM 0 HB3 ALA A 728 12.656 -8.108 -0.696 1.00 72.23 H new ATOM 234 N LYS A 729 15.654 -8.678 -0.352 1.00 72.32 N ATOM 235 CA LYS A 729 16.644 -9.736 -0.465 1.00 71.52 C ATOM 236 C LYS A 729 17.749 -9.593 0.597 1.00 14.35 C ATOM 237 O LYS A 729 18.304 -10.578 1.056 1.00 30.42 O ATOM 238 CB LYS A 729 17.238 -9.790 -1.893 1.00 62.41 C ATOM 239 CG LYS A 729 18.374 -10.826 -2.090 1.00 73.20 C ATOM 240 CD LYS A 729 17.973 -12.235 -1.617 1.00 22.31 C ATOM 241 CE LYS A 729 16.722 -12.739 -2.309 1.00 61.31 C ATOM 242 NZ LYS A 729 16.907 -12.902 -3.763 1.00 65.33 N ATOM 0 H LYS A 729 15.548 -8.106 -1.190 1.00 72.32 H new ATOM 0 HA LYS A 729 16.137 -10.683 -0.278 1.00 71.52 H new ATOM 0 HB2 LYS A 729 16.436 -10.015 -2.596 1.00 62.41 H new ATOM 0 HB3 LYS A 729 17.619 -8.802 -2.150 1.00 62.41 H new ATOM 0 HG2 LYS A 729 18.648 -10.864 -3.144 1.00 73.20 H new ATOM 0 HG3 LYS A 729 19.258 -10.500 -1.542 1.00 73.20 H new ATOM 0 HD2 LYS A 729 18.794 -12.927 -1.806 1.00 22.31 H new ATOM 0 HD3 LYS A 729 17.809 -12.221 -0.539 1.00 22.31 H new ATOM 0 HE2 LYS A 729 16.430 -13.695 -1.874 1.00 61.31 H new ATOM 0 HE3 LYS A 729 15.904 -12.042 -2.126 1.00 61.31 H new ATOM 0 HZ1 LYS A 729 16.040 -13.296 -4.181 1.00 65.33 H new ATOM 0 HZ2 LYS A 729 17.109 -11.977 -4.193 1.00 65.33 H new ATOM 0 HZ3 LYS A 729 17.702 -13.548 -3.942 1.00 65.33 H new ATOM 256 N PHE A 730 18.030 -8.367 0.993 1.00 1.32 N ATOM 257 CA PHE A 730 19.023 -8.111 2.021 1.00 71.52 C ATOM 258 C PHE A 730 18.607 -8.726 3.330 1.00 24.53 C ATOM 259 O PHE A 730 19.361 -9.493 3.938 1.00 75.21 O ATOM 260 CB PHE A 730 19.239 -6.624 2.199 1.00 11.42 C ATOM 261 CG PHE A 730 20.056 -5.988 1.120 1.00 33.14 C ATOM 262 CD1 PHE A 730 19.474 -5.603 -0.067 1.00 3.00 C ATOM 263 CD2 PHE A 730 21.409 -5.777 1.298 1.00 11.23 C ATOM 264 CE1 PHE A 730 20.225 -5.017 -1.062 1.00 10.21 C ATOM 265 CE2 PHE A 730 22.166 -5.191 0.308 1.00 42.33 C ATOM 266 CZ PHE A 730 21.573 -4.810 -0.873 1.00 53.23 C ATOM 0 H PHE A 730 17.584 -7.530 0.618 1.00 1.32 H new ATOM 0 HA PHE A 730 19.960 -8.567 1.701 1.00 71.52 H new ATOM 0 HB2 PHE A 730 18.268 -6.130 2.243 1.00 11.42 H new ATOM 0 HB3 PHE A 730 19.728 -6.452 3.158 1.00 11.42 H new ATOM 0 HD1 PHE A 730 18.417 -5.762 -0.220 1.00 3.00 H new ATOM 0 HD2 PHE A 730 21.879 -6.075 2.224 1.00 11.23 H new ATOM 0 HE1 PHE A 730 19.757 -4.720 -1.989 1.00 10.21 H new ATOM 0 HE2 PHE A 730 23.223 -5.031 0.459 1.00 42.33 H new ATOM 0 HZ PHE A 730 22.164 -4.349 -1.651 1.00 53.23 H new ATOM 276 N GLU A 731 17.411 -8.405 3.764 1.00 60.32 N ATOM 277 CA GLU A 731 16.893 -8.951 4.994 1.00 11.10 C ATOM 278 C GLU A 731 16.594 -10.450 4.837 1.00 63.21 C ATOM 279 O GLU A 731 16.690 -11.211 5.796 1.00 53.33 O ATOM 280 CB GLU A 731 15.641 -8.186 5.443 1.00 74.23 C ATOM 281 CG GLU A 731 14.478 -8.301 4.490 1.00 44.03 C ATOM 282 CD GLU A 731 13.356 -7.369 4.815 1.00 60.11 C ATOM 283 OE1 GLU A 731 13.428 -6.197 4.433 1.00 30.10 O ATOM 284 OE2 GLU A 731 12.382 -7.810 5.448 1.00 3.25 O ATOM 0 H GLU A 731 16.778 -7.767 3.282 1.00 60.32 H new ATOM 0 HA GLU A 731 17.653 -8.836 5.767 1.00 11.10 H new ATOM 0 HB2 GLU A 731 15.334 -8.555 6.422 1.00 74.23 H new ATOM 0 HB3 GLU A 731 15.895 -7.133 5.565 1.00 74.23 H new ATOM 0 HG2 GLU A 731 14.826 -8.101 3.477 1.00 44.03 H new ATOM 0 HG3 GLU A 731 14.106 -9.325 4.503 1.00 44.03 H new ATOM 291 N GLU A 732 16.262 -10.866 3.595 1.00 23.15 N ATOM 292 CA GLU A 732 15.942 -12.272 3.297 1.00 41.22 C ATOM 293 C GLU A 732 17.102 -13.179 3.572 1.00 24.12 C ATOM 294 O GLU A 732 16.913 -14.314 3.942 1.00 34.14 O ATOM 295 CB GLU A 732 15.479 -12.462 1.846 1.00 5.23 C ATOM 296 CG GLU A 732 14.076 -11.971 1.557 1.00 41.13 C ATOM 297 CD GLU A 732 13.585 -12.401 0.196 1.00 33.23 C ATOM 298 OE1 GLU A 732 13.974 -11.781 -0.810 1.00 71.30 O ATOM 299 OE2 GLU A 732 12.815 -13.389 0.127 1.00 54.34 O ATOM 0 H GLU A 732 16.210 -10.246 2.787 1.00 23.15 H new ATOM 0 HA GLU A 732 15.121 -12.540 3.962 1.00 41.22 H new ATOM 0 HB2 GLU A 732 16.174 -11.942 1.187 1.00 5.23 H new ATOM 0 HB3 GLU A 732 15.536 -13.522 1.597 1.00 5.23 H new ATOM 0 HG2 GLU A 732 13.397 -12.349 2.321 1.00 41.13 H new ATOM 0 HG3 GLU A 732 14.054 -10.883 1.621 1.00 41.13 H new ATOM 306 N GLU A 733 18.306 -12.675 3.387 1.00 31.04 N ATOM 307 CA GLU A 733 19.501 -13.472 3.614 1.00 1.40 C ATOM 308 C GLU A 733 19.556 -13.981 5.049 1.00 32.23 C ATOM 309 O GLU A 733 19.803 -15.150 5.286 1.00 64.22 O ATOM 310 CB GLU A 733 20.755 -12.677 3.275 1.00 35.33 C ATOM 311 CG GLU A 733 20.811 -12.233 1.829 1.00 73.23 C ATOM 312 CD GLU A 733 22.138 -11.636 1.446 1.00 43.44 C ATOM 313 OE1 GLU A 733 22.329 -10.415 1.621 1.00 71.11 O ATOM 314 OE2 GLU A 733 23.003 -12.383 0.963 1.00 74.34 O ATOM 0 H GLU A 733 18.485 -11.719 3.081 1.00 31.04 H new ATOM 0 HA GLU A 733 19.457 -14.337 2.952 1.00 1.40 H new ATOM 0 HB2 GLU A 733 20.805 -11.799 3.919 1.00 35.33 H new ATOM 0 HB3 GLU A 733 21.633 -13.285 3.495 1.00 35.33 H new ATOM 0 HG2 GLU A 733 20.604 -13.087 1.185 1.00 73.23 H new ATOM 0 HG3 GLU A 733 20.024 -11.500 1.649 1.00 73.23 H new ATOM 321 N ARG A 734 19.336 -13.093 5.982 1.00 42.11 N ATOM 322 CA ARG A 734 19.262 -13.450 7.381 1.00 54.33 C ATOM 323 C ARG A 734 17.947 -14.166 7.687 1.00 54.33 C ATOM 324 O ARG A 734 17.930 -15.213 8.341 1.00 21.12 O ATOM 325 CB ARG A 734 19.405 -12.198 8.257 1.00 55.24 C ATOM 326 CG ARG A 734 19.193 -12.441 9.752 1.00 13.34 C ATOM 327 CD ARG A 734 20.190 -13.448 10.312 1.00 3.33 C ATOM 328 NE ARG A 734 19.987 -13.662 11.744 1.00 64.42 N ATOM 329 CZ ARG A 734 20.279 -14.787 12.406 1.00 4.43 C ATOM 330 NH1 ARG A 734 20.834 -15.819 11.776 1.00 71.15 N ATOM 331 NH2 ARG A 734 20.025 -14.866 13.698 1.00 11.22 N ATOM 0 H ARG A 734 19.202 -12.099 5.797 1.00 42.11 H new ATOM 0 HA ARG A 734 20.083 -14.131 7.606 1.00 54.33 H new ATOM 0 HB2 ARG A 734 20.400 -11.778 8.108 1.00 55.24 H new ATOM 0 HB3 ARG A 734 18.688 -11.450 7.918 1.00 55.24 H new ATOM 0 HG2 ARG A 734 19.289 -11.498 10.290 1.00 13.34 H new ATOM 0 HG3 ARG A 734 18.179 -12.803 9.921 1.00 13.34 H new ATOM 0 HD2 ARG A 734 20.088 -14.396 9.783 1.00 3.33 H new ATOM 0 HD3 ARG A 734 21.205 -13.093 10.136 1.00 3.33 H new ATOM 0 HE ARG A 734 19.591 -12.891 12.282 1.00 64.42 H new ATOM 0 HH11 ARG A 734 21.041 -15.757 10.779 1.00 71.15 H new ATOM 0 HH12 ARG A 734 21.053 -16.672 12.290 1.00 71.15 H new ATOM 0 HH21 ARG A 734 19.609 -14.073 14.185 1.00 11.22 H new ATOM 0 HH22 ARG A 734 20.245 -15.721 14.210 1.00 11.22 H new ATOM 345 N ALA A 735 16.856 -13.595 7.198 1.00 75.30 N ATOM 346 CA ALA A 735 15.512 -14.085 7.491 1.00 31.42 C ATOM 347 C ALA A 735 15.307 -15.521 7.018 1.00 24.41 C ATOM 348 O ALA A 735 14.927 -16.396 7.799 1.00 70.32 O ATOM 349 CB ALA A 735 14.465 -13.160 6.873 1.00 72.04 C ATOM 0 H ALA A 735 16.875 -12.779 6.587 1.00 75.30 H new ATOM 0 HA ALA A 735 15.393 -14.085 8.574 1.00 31.42 H new ATOM 0 HB1 ALA A 735 13.468 -13.537 7.099 1.00 72.04 H new ATOM 0 HB2 ALA A 735 14.576 -12.157 7.286 1.00 72.04 H new ATOM 0 HB3 ALA A 735 14.603 -13.125 5.792 1.00 72.04 H new ATOM 355 N ARG A 736 15.583 -15.766 5.763 1.00 61.30 N ATOM 356 CA ARG A 736 15.349 -17.068 5.175 1.00 21.30 C ATOM 357 C ARG A 736 16.430 -18.072 5.616 1.00 65.24 C ATOM 358 O ARG A 736 16.306 -19.271 5.386 1.00 31.44 O ATOM 359 CB ARG A 736 15.321 -16.963 3.650 1.00 1.32 C ATOM 360 CG ARG A 736 14.729 -18.170 2.954 1.00 15.24 C ATOM 361 CD ARG A 736 15.022 -18.149 1.474 1.00 32.35 C ATOM 362 NE ARG A 736 14.526 -16.934 0.817 1.00 73.21 N ATOM 363 CZ ARG A 736 15.195 -16.274 -0.157 1.00 54.52 C ATOM 364 NH1 ARG A 736 16.420 -16.679 -0.530 1.00 50.43 N ATOM 365 NH2 ARG A 736 14.657 -15.206 -0.726 1.00 64.25 N ATOM 0 H ARG A 736 15.974 -15.077 5.120 1.00 61.30 H new ATOM 0 HA ARG A 736 14.382 -17.430 5.524 1.00 21.30 H new ATOM 0 HB2 ARG A 736 14.749 -16.079 3.369 1.00 1.32 H new ATOM 0 HB3 ARG A 736 16.338 -16.813 3.289 1.00 1.32 H new ATOM 0 HG2 ARG A 736 15.134 -19.081 3.394 1.00 15.24 H new ATOM 0 HG3 ARG A 736 13.651 -18.191 3.113 1.00 15.24 H new ATOM 0 HD2 ARG A 736 16.098 -18.228 1.319 1.00 32.35 H new ATOM 0 HD3 ARG A 736 14.568 -19.022 1.005 1.00 32.35 H new ATOM 0 HE ARG A 736 13.622 -16.565 1.112 1.00 73.21 H new ATOM 0 HH11 ARG A 736 16.849 -17.487 -0.079 1.00 50.43 H new ATOM 0 HH12 ARG A 736 16.921 -16.179 -1.264 1.00 50.43 H new ATOM 0 HH21 ARG A 736 13.737 -14.880 -0.430 1.00 64.25 H new ATOM 0 HH22 ARG A 736 15.163 -14.710 -1.460 1.00 64.25 H new ATOM 379 N ALA A 737 17.478 -17.571 6.248 1.00 61.54 N ATOM 380 CA ALA A 737 18.561 -18.432 6.711 1.00 60.41 C ATOM 381 C ALA A 737 18.105 -19.339 7.862 1.00 53.33 C ATOM 382 O ALA A 737 18.528 -20.497 7.959 1.00 54.21 O ATOM 383 CB ALA A 737 19.749 -17.605 7.132 1.00 43.41 C ATOM 0 H ALA A 737 17.605 -16.580 6.453 1.00 61.54 H new ATOM 0 HA ALA A 737 18.855 -19.072 5.879 1.00 60.41 H new ATOM 0 HB1 ALA A 737 20.547 -18.263 7.475 1.00 43.41 H new ATOM 0 HB2 ALA A 737 20.102 -17.017 6.285 1.00 43.41 H new ATOM 0 HB3 ALA A 737 19.458 -16.936 7.942 1.00 43.41 H new ATOM 389 N LYS A 738 17.245 -18.814 8.717 1.00 41.31 N ATOM 390 CA LYS A 738 16.766 -19.559 9.880 1.00 54.04 C ATOM 391 C LYS A 738 15.273 -19.731 9.852 1.00 33.31 C ATOM 392 O LYS A 738 14.734 -20.703 10.390 1.00 73.11 O ATOM 393 CB LYS A 738 17.183 -18.863 11.183 1.00 52.12 C ATOM 394 CG LYS A 738 18.682 -18.936 11.516 1.00 1.22 C ATOM 395 CD LYS A 738 19.086 -20.318 12.066 1.00 12.33 C ATOM 396 CE LYS A 738 19.141 -21.375 10.977 1.00 12.22 C ATOM 397 NZ LYS A 738 19.435 -22.712 11.520 1.00 62.11 N ATOM 0 H LYS A 738 16.860 -17.873 8.632 1.00 41.31 H new ATOM 0 HA LYS A 738 17.225 -20.547 9.840 1.00 54.04 H new ATOM 0 HB2 LYS A 738 16.891 -17.814 11.125 1.00 52.12 H new ATOM 0 HB3 LYS A 738 16.623 -19.305 12.007 1.00 52.12 H new ATOM 0 HG2 LYS A 738 19.263 -18.719 10.620 1.00 1.22 H new ATOM 0 HG3 LYS A 738 18.928 -18.168 12.249 1.00 1.22 H new ATOM 0 HD2 LYS A 738 20.061 -20.244 12.548 1.00 12.33 H new ATOM 0 HD3 LYS A 738 18.374 -20.625 12.832 1.00 12.33 H new ATOM 0 HE2 LYS A 738 18.188 -21.400 10.448 1.00 12.22 H new ATOM 0 HE3 LYS A 738 19.904 -21.104 10.247 1.00 12.22 H new ATOM 0 HZ1 LYS A 738 19.463 -23.403 10.744 1.00 62.11 H new ATOM 0 HZ2 LYS A 738 20.356 -22.696 12.003 1.00 62.11 H new ATOM 0 HZ3 LYS A 738 18.694 -22.982 12.197 1.00 62.11 H new ATOM 411 N TRP A 739 14.600 -18.814 9.236 1.00 41.10 N ATOM 412 CA TRP A 739 13.170 -18.822 9.219 1.00 3.32 C ATOM 413 C TRP A 739 12.664 -18.827 7.803 1.00 10.41 C ATOM 414 O TRP A 739 11.727 -18.105 7.458 1.00 32.14 O ATOM 415 CB TRP A 739 12.628 -17.619 10.000 1.00 24.44 C ATOM 416 CG TRP A 739 13.153 -17.558 11.404 1.00 5.03 C ATOM 417 CD1 TRP A 739 14.361 -17.075 11.798 1.00 44.32 C ATOM 418 CD2 TRP A 739 12.497 -18.007 12.590 1.00 74.34 C ATOM 419 NE1 TRP A 739 14.506 -17.203 13.142 1.00 71.41 N ATOM 420 CE2 TRP A 739 13.375 -17.764 13.662 1.00 4.13 C ATOM 421 CE3 TRP A 739 11.257 -18.588 12.853 1.00 1.24 C ATOM 422 CZ2 TRP A 739 13.052 -18.086 14.978 1.00 12.31 C ATOM 423 CZ3 TRP A 739 10.938 -18.905 14.161 1.00 32.00 C ATOM 424 CH2 TRP A 739 11.832 -18.651 15.207 1.00 70.11 C ATOM 0 H TRP A 739 15.025 -18.037 8.730 1.00 41.10 H new ATOM 0 HA TRP A 739 12.812 -19.730 9.704 1.00 3.32 H new ATOM 0 HB2 TRP A 739 12.894 -16.701 9.476 1.00 24.44 H new ATOM 0 HB3 TRP A 739 11.539 -17.667 10.025 1.00 24.44 H new ATOM 0 HD1 TRP A 739 15.101 -16.650 11.136 1.00 44.32 H new ATOM 0 HE1 TRP A 739 15.328 -16.925 13.677 1.00 71.41 H new ATOM 0 HE3 TRP A 739 10.560 -18.786 12.052 1.00 1.24 H new ATOM 0 HZ2 TRP A 739 13.742 -17.895 15.787 1.00 12.31 H new ATOM 0 HZ3 TRP A 739 9.982 -19.357 14.379 1.00 32.00 H new ATOM 0 HH2 TRP A 739 11.550 -18.908 16.217 1.00 70.11 H new ATOM 435 N ASP A 740 13.285 -19.654 6.982 1.00 25.44 N ATOM 436 CA ASP A 740 12.890 -19.819 5.580 1.00 45.03 C ATOM 437 C ASP A 740 11.411 -20.137 5.454 1.00 23.25 C ATOM 438 O ASP A 740 10.721 -19.574 4.619 1.00 22.42 O ATOM 439 CB ASP A 740 13.726 -20.928 4.903 1.00 32.02 C ATOM 440 CG ASP A 740 13.571 -22.283 5.564 1.00 31.32 C ATOM 441 OD1 ASP A 740 14.249 -22.534 6.587 1.00 4.31 O ATOM 442 OD2 ASP A 740 12.769 -23.102 5.071 1.00 32.13 O ATOM 0 H ASP A 740 14.077 -20.233 7.260 1.00 25.44 H new ATOM 0 HA ASP A 740 13.080 -18.872 5.074 1.00 45.03 H new ATOM 0 HB2 ASP A 740 13.433 -21.006 3.856 1.00 32.02 H new ATOM 0 HB3 ASP A 740 14.778 -20.642 4.919 1.00 32.02 H new ATOM 447 N THR A 741 10.931 -21.007 6.308 1.00 64.23 N ATOM 448 CA THR A 741 9.563 -21.435 6.268 1.00 63.41 C ATOM 449 C THR A 741 8.616 -20.324 6.780 1.00 63.52 C ATOM 450 O THR A 741 7.429 -20.325 6.490 1.00 24.33 O ATOM 451 CB THR A 741 9.351 -22.753 7.080 1.00 73.21 C ATOM 452 OG1 THR A 741 8.063 -23.309 6.787 1.00 24.22 O ATOM 453 CG2 THR A 741 9.468 -22.498 8.580 1.00 72.11 C ATOM 0 H THR A 741 11.483 -21.437 7.050 1.00 64.23 H new ATOM 0 HA THR A 741 9.318 -21.640 5.226 1.00 63.41 H new ATOM 0 HB THR A 741 10.129 -23.458 6.787 1.00 73.21 H new ATOM 0 HG1 THR A 741 7.939 -24.135 7.299 1.00 24.22 H new ATOM 0 HG21 THR A 741 9.316 -23.432 9.121 1.00 72.11 H new ATOM 0 HG22 THR A 741 10.459 -22.105 8.806 1.00 72.11 H new ATOM 0 HG23 THR A 741 8.712 -21.775 8.886 1.00 72.11 H new ATOM 461 N ALA A 742 9.160 -19.398 7.539 1.00 12.30 N ATOM 462 CA ALA A 742 8.372 -18.334 8.112 1.00 45.12 C ATOM 463 C ALA A 742 8.223 -17.169 7.137 1.00 13.53 C ATOM 464 O ALA A 742 7.185 -16.502 7.104 1.00 53.21 O ATOM 465 CB ALA A 742 8.990 -17.864 9.418 1.00 34.12 C ATOM 0 H ALA A 742 10.152 -19.363 7.774 1.00 12.30 H new ATOM 0 HA ALA A 742 7.375 -18.724 8.317 1.00 45.12 H new ATOM 0 HB1 ALA A 742 8.385 -17.061 9.839 1.00 34.12 H new ATOM 0 HB2 ALA A 742 9.030 -18.695 10.122 1.00 34.12 H new ATOM 0 HB3 ALA A 742 10.000 -17.498 9.232 1.00 34.12 H new ATOM 471 N ASN A 743 9.250 -16.930 6.341 1.00 25.31 N ATOM 472 CA ASN A 743 9.224 -15.809 5.392 1.00 41.03 C ATOM 473 C ASN A 743 8.736 -16.250 4.045 1.00 34.51 C ATOM 474 O ASN A 743 8.018 -15.521 3.366 1.00 32.14 O ATOM 475 CB ASN A 743 10.621 -15.193 5.242 1.00 41.24 C ATOM 476 CG ASN A 743 11.137 -14.582 6.511 1.00 53.22 C ATOM 477 OD1 ASN A 743 10.943 -13.390 6.769 1.00 32.14 O ATOM 478 ND2 ASN A 743 11.795 -15.378 7.309 1.00 71.23 N ATOM 0 H ASN A 743 10.106 -17.484 6.325 1.00 25.31 H new ATOM 0 HA ASN A 743 8.538 -15.062 5.791 1.00 41.03 H new ATOM 0 HB2 ASN A 743 11.317 -15.963 4.908 1.00 41.24 H new ATOM 0 HB3 ASN A 743 10.593 -14.430 4.464 1.00 41.24 H new ATOM 0 HD21 ASN A 743 12.173 -15.022 8.187 1.00 71.23 H new ATOM 0 HD22 ASN A 743 11.931 -16.356 7.055 1.00 71.23 H new ATOM 485 N ASN A 744 9.115 -17.432 3.659 1.00 32.42 N ATOM 486 CA ASN A 744 8.708 -17.985 2.402 1.00 52.31 C ATOM 487 C ASN A 744 7.635 -19.017 2.594 1.00 72.12 C ATOM 488 O ASN A 744 7.542 -19.626 3.656 1.00 0.04 O ATOM 489 CB ASN A 744 9.898 -18.577 1.653 1.00 51.53 C ATOM 490 CG ASN A 744 10.803 -17.508 1.049 1.00 33.24 C ATOM 491 OD1 ASN A 744 11.753 -17.035 1.687 1.00 12.14 O ATOM 492 ND2 ASN A 744 10.517 -17.122 -0.175 1.00 3.21 N ATOM 0 H ASN A 744 9.718 -18.043 4.210 1.00 32.42 H new ATOM 0 HA ASN A 744 8.298 -17.176 1.798 1.00 52.31 H new ATOM 0 HB2 ASN A 744 10.480 -19.197 2.335 1.00 51.53 H new ATOM 0 HB3 ASN A 744 9.535 -19.230 0.860 1.00 51.53 H new ATOM 0 HD21 ASN A 744 11.086 -16.409 -0.631 1.00 3.21 H new ATOM 0 HD22 ASN A 744 9.726 -17.535 -0.668 1.00 3.21 H new ATOM 499 N PRO A 745 6.802 -19.227 1.583 1.00 24.21 N ATOM 500 CA PRO A 745 5.747 -20.226 1.634 1.00 20.54 C ATOM 501 C PRO A 745 6.290 -21.668 1.717 1.00 63.20 C ATOM 502 O PRO A 745 6.331 -22.275 2.798 1.00 43.45 O ATOM 503 CB PRO A 745 4.983 -20.008 0.315 1.00 74.43 C ATOM 504 CG PRO A 745 5.963 -19.330 -0.580 1.00 5.35 C ATOM 505 CD PRO A 745 6.798 -18.481 0.304 1.00 20.31 C ATOM 0 HA PRO A 745 5.129 -20.114 2.525 1.00 20.54 H new ATOM 0 HB2 PRO A 745 4.647 -20.954 -0.110 1.00 74.43 H new ATOM 0 HB3 PRO A 745 4.095 -19.394 0.468 1.00 74.43 H new ATOM 0 HG2 PRO A 745 6.574 -20.058 -1.114 1.00 5.35 H new ATOM 0 HG3 PRO A 745 5.454 -18.728 -1.333 1.00 5.35 H new ATOM 0 HD2 PRO A 745 7.806 -18.356 -0.092 1.00 20.31 H new ATOM 0 HD3 PRO A 745 6.375 -17.483 0.421 1.00 20.31 H new ATOM 513 N LEU A 746 6.695 -22.192 0.599 1.00 64.03 N ATOM 514 CA LEU A 746 7.138 -23.566 0.515 1.00 72.35 C ATOM 515 C LEU A 746 8.648 -23.677 0.620 1.00 45.05 C ATOM 516 O LEU A 746 9.171 -24.550 1.309 1.00 42.41 O ATOM 517 CB LEU A 746 6.618 -24.206 -0.779 1.00 63.43 C ATOM 518 CG LEU A 746 7.184 -25.597 -1.163 1.00 34.23 C ATOM 519 CD1 LEU A 746 6.963 -26.603 -0.047 1.00 33.11 C ATOM 520 CD2 LEU A 746 6.543 -26.090 -2.447 1.00 23.52 C ATOM 0 H LEU A 746 6.731 -21.685 -0.285 1.00 64.03 H new ATOM 0 HA LEU A 746 6.724 -24.111 1.363 1.00 72.35 H new ATOM 0 HB2 LEU A 746 5.534 -24.293 -0.700 1.00 63.43 H new ATOM 0 HB3 LEU A 746 6.824 -23.520 -1.601 1.00 63.43 H new ATOM 0 HG LEU A 746 8.258 -25.494 -1.320 1.00 34.23 H new ATOM 0 HD11 LEU A 746 7.370 -27.570 -0.343 1.00 33.11 H new ATOM 0 HD12 LEU A 746 7.465 -26.260 0.857 1.00 33.11 H new ATOM 0 HD13 LEU A 746 5.895 -26.703 0.147 1.00 33.11 H new ATOM 0 HD21 LEU A 746 6.950 -27.068 -2.705 1.00 23.52 H new ATOM 0 HD22 LEU A 746 5.465 -26.171 -2.308 1.00 23.52 H new ATOM 0 HD23 LEU A 746 6.753 -25.386 -3.252 1.00 23.52 H new ATOM 556 N LYS A 748 10.884 -21.106 -1.655 1.00 63.43 N ATOM 557 CA LYS A 748 11.236 -19.887 -2.223 1.00 62.32 C ATOM 558 C LYS A 748 10.006 -19.237 -2.788 1.00 74.41 C ATOM 559 O LYS A 748 8.918 -19.827 -2.774 1.00 1.21 O ATOM 560 CB LYS A 748 12.222 -20.128 -3.354 1.00 3.03 C ATOM 561 CG LYS A 748 13.635 -20.501 -2.937 1.00 24.44 C ATOM 562 CD LYS A 748 14.174 -19.567 -1.897 1.00 3.04 C ATOM 563 CE LYS A 748 15.692 -19.651 -1.798 1.00 4.42 C ATOM 564 NZ LYS A 748 16.161 -20.997 -1.431 1.00 54.44 N ATOM 0 HA LYS A 748 11.687 -19.246 -1.465 1.00 62.32 H new ATOM 0 HB2 LYS A 748 11.830 -20.923 -3.988 1.00 3.03 H new ATOM 0 HB3 LYS A 748 12.271 -19.227 -3.965 1.00 3.03 H new ATOM 0 HG2 LYS A 748 13.642 -21.520 -2.549 1.00 24.44 H new ATOM 0 HG3 LYS A 748 14.287 -20.488 -3.810 1.00 24.44 H new ATOM 0 HD2 LYS A 748 13.881 -18.545 -2.138 1.00 3.04 H new ATOM 0 HD3 LYS A 748 13.732 -19.805 -0.929 1.00 3.04 H new ATOM 0 HE2 LYS A 748 16.131 -19.365 -2.754 1.00 4.42 H new ATOM 0 HE3 LYS A 748 16.045 -18.933 -1.058 1.00 4.42 H new ATOM 0 HZ1 LYS A 748 17.192 -20.980 -1.294 1.00 54.44 H new ATOM 0 HZ2 LYS A 748 15.699 -21.297 -0.549 1.00 54.44 H new ATOM 0 HZ3 LYS A 748 15.924 -21.666 -2.191 1.00 54.44 H new ATOM 578 N GLU A 749 10.158 -18.047 -3.270 1.00 32.31 N ATOM 579 CA GLU A 749 9.080 -17.359 -3.959 1.00 44.23 C ATOM 580 C GLU A 749 8.873 -17.986 -5.331 1.00 33.33 C ATOM 581 O GLU A 749 7.762 -18.041 -5.848 1.00 64.33 O ATOM 582 CB GLU A 749 9.388 -15.866 -4.091 1.00 14.01 C ATOM 583 CG GLU A 749 10.573 -15.555 -4.977 1.00 10.31 C ATOM 584 CD GLU A 749 10.984 -14.122 -4.912 1.00 54.33 C ATOM 585 OE1 GLU A 749 10.349 -13.295 -5.570 1.00 31.52 O ATOM 586 OE2 GLU A 749 11.971 -13.809 -4.204 1.00 12.35 O ATOM 0 H GLU A 749 11.025 -17.513 -3.205 1.00 32.31 H new ATOM 0 HA GLU A 749 8.164 -17.461 -3.377 1.00 44.23 H new ATOM 0 HB2 GLU A 749 8.509 -15.358 -4.488 1.00 14.01 H new ATOM 0 HB3 GLU A 749 9.573 -15.455 -3.098 1.00 14.01 H new ATOM 0 HG2 GLU A 749 11.414 -16.183 -4.684 1.00 10.31 H new ATOM 0 HG3 GLU A 749 10.327 -15.811 -6.008 1.00 10.31 H new