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+ -170:sc= 0 (180deg=-0.0848) USER MOD Single : A 729 LYS NZ :NH3+ -170:sc= 2.32 (180deg=2.16) 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= -0.041 X(o=-0.041,f=-0.035) USER MOD Single : A 744 ASN : amide:sc= -0.437 X(o=-0.44,f=-0.77) USER MOD Single : A 748 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 723 8.261 -6.500 -6.064 1.00 32.42 N ATOM 132 CA ASP A 723 9.569 -5.803 -6.085 1.00 52.25 C ATOM 133 C ASP A 723 10.652 -6.587 -5.342 1.00 34.20 C ATOM 134 O ASP A 723 11.783 -6.119 -5.204 1.00 30.35 O ATOM 135 CB ASP A 723 9.450 -4.387 -5.523 1.00 15.44 C ATOM 136 CG ASP A 723 8.668 -3.462 -6.424 1.00 4.34 C ATOM 137 OD1 ASP A 723 9.263 -2.900 -7.366 1.00 60.11 O ATOM 138 OD2 ASP A 723 7.447 -3.287 -6.195 1.00 32.10 O ATOM 0 HA ASP A 723 9.873 -5.735 -7.130 1.00 52.25 H new ATOM 0 HB2 ASP A 723 8.968 -4.428 -4.546 1.00 15.44 H new ATOM 0 HB3 ASP A 723 10.448 -3.978 -5.369 1.00 15.44 H new ATOM 143 N ARG A 724 10.288 -7.773 -4.856 1.00 3.31 N ATOM 144 CA ARG A 724 11.173 -8.618 -4.020 1.00 62.13 C ATOM 145 C ARG A 724 12.575 -8.835 -4.610 1.00 4.45 C ATOM 146 O ARG A 724 13.539 -8.966 -3.872 1.00 22.33 O ATOM 147 CB ARG A 724 10.510 -9.974 -3.674 1.00 31.50 C ATOM 148 CG ARG A 724 10.178 -10.835 -4.866 1.00 32.53 C ATOM 149 CD ARG A 724 9.582 -12.171 -4.441 1.00 72.42 C ATOM 150 NE ARG A 724 9.157 -12.972 -5.601 1.00 74.53 N ATOM 151 CZ ARG A 724 8.882 -14.287 -5.570 1.00 42.32 C ATOM 152 NH1 ARG A 724 9.020 -14.984 -4.435 1.00 23.14 N ATOM 153 NH2 ARG A 724 8.487 -14.904 -6.682 1.00 34.24 N ATOM 0 H ARG A 724 9.371 -8.186 -5.025 1.00 3.31 H new ATOM 0 HA ARG A 724 11.316 -8.051 -3.100 1.00 62.13 H new ATOM 0 HB2 ARG A 724 11.176 -10.531 -3.015 1.00 31.50 H new ATOM 0 HB3 ARG A 724 9.594 -9.783 -3.115 1.00 31.50 H new ATOM 0 HG2 ARG A 724 9.473 -10.310 -5.511 1.00 32.53 H new ATOM 0 HG3 ARG A 724 11.080 -11.008 -5.454 1.00 32.53 H new ATOM 0 HD2 ARG A 724 10.318 -12.730 -3.863 1.00 72.42 H new ATOM 0 HD3 ARG A 724 8.728 -11.997 -3.787 1.00 72.42 H new ATOM 0 HE ARG A 724 9.064 -12.492 -6.496 1.00 74.53 H new ATOM 0 HH11 ARG A 724 9.336 -14.517 -3.585 1.00 23.14 H new ATOM 0 HH12 ARG A 724 8.809 -15.982 -4.420 1.00 23.14 H new ATOM 0 HH21 ARG A 724 8.395 -14.379 -7.551 1.00 34.24 H new ATOM 0 HH22 ARG A 724 8.277 -15.902 -6.664 1.00 34.24 H new ATOM 167 N LYS A 725 12.685 -8.856 -5.923 1.00 53.22 N ATOM 168 CA LYS A 725 13.979 -9.086 -6.554 1.00 50.33 C ATOM 169 C LYS A 725 14.924 -7.914 -6.376 1.00 52.35 C ATOM 170 O LYS A 725 16.138 -8.065 -6.507 1.00 61.20 O ATOM 171 CB LYS A 725 13.855 -9.493 -8.028 1.00 60.24 C ATOM 172 CG LYS A 725 13.525 -10.967 -8.232 1.00 23.02 C ATOM 173 CD LYS A 725 12.111 -11.283 -7.818 1.00 35.22 C ATOM 174 CE LYS A 725 11.932 -12.755 -7.516 1.00 2.15 C ATOM 175 NZ LYS A 725 12.372 -13.621 -8.637 1.00 63.31 N ATOM 0 H LYS A 725 11.909 -8.719 -6.571 1.00 53.22 H new ATOM 0 HA LYS A 725 14.419 -9.935 -6.030 1.00 50.33 H new ATOM 0 HB2 LYS A 725 13.080 -8.888 -8.499 1.00 60.24 H new ATOM 0 HB3 LYS A 725 14.791 -9.265 -8.538 1.00 60.24 H new ATOM 0 HG2 LYS A 725 13.665 -11.230 -9.281 1.00 23.02 H new ATOM 0 HG3 LYS A 725 14.219 -11.579 -7.655 1.00 23.02 H new ATOM 0 HD2 LYS A 725 11.850 -10.696 -6.937 1.00 35.22 H new ATOM 0 HD3 LYS A 725 11.425 -10.988 -8.612 1.00 35.22 H new ATOM 0 HE2 LYS A 725 12.498 -13.010 -6.620 1.00 2.15 H new ATOM 0 HE3 LYS A 725 10.883 -12.953 -7.298 1.00 2.15 H new ATOM 0 HZ1 LYS A 725 12.076 -14.601 -8.455 1.00 63.31 H new ATOM 0 HZ2 LYS A 725 11.941 -13.288 -9.523 1.00 63.31 H new ATOM 0 HZ3 LYS A 725 13.408 -13.582 -8.720 1.00 63.31 H new ATOM 189 N GLU A 726 14.383 -6.753 -6.087 1.00 75.40 N ATOM 190 CA GLU A 726 15.202 -5.603 -5.846 1.00 73.21 C ATOM 191 C GLU A 726 15.195 -5.186 -4.369 1.00 3.23 C ATOM 192 O GLU A 726 16.229 -5.246 -3.701 1.00 20.33 O ATOM 193 CB GLU A 726 14.840 -4.424 -6.779 1.00 3.30 C ATOM 194 CG GLU A 726 13.375 -4.031 -6.796 1.00 45.31 C ATOM 195 CD GLU A 726 13.115 -2.873 -7.706 1.00 70.34 C ATOM 196 OE1 GLU A 726 12.967 -3.091 -8.912 1.00 1.34 O ATOM 197 OE2 GLU A 726 13.072 -1.734 -7.221 1.00 75.23 O ATOM 0 H GLU A 726 13.379 -6.587 -6.015 1.00 75.40 H new ATOM 0 HA GLU A 726 16.224 -5.895 -6.087 1.00 73.21 H new ATOM 0 HB2 GLU A 726 15.428 -3.555 -6.483 1.00 3.30 H new ATOM 0 HB3 GLU A 726 15.141 -4.681 -7.795 1.00 3.30 H new ATOM 0 HG2 GLU A 726 12.775 -4.884 -7.114 1.00 45.31 H new ATOM 0 HG3 GLU A 726 13.056 -3.776 -5.785 1.00 45.31 H new ATOM 204 N PHE A 727 14.039 -4.792 -3.861 1.00 12.23 N ATOM 205 CA PHE A 727 13.951 -4.261 -2.506 1.00 24.45 C ATOM 206 C PHE A 727 13.967 -5.348 -1.451 1.00 64.14 C ATOM 207 O PHE A 727 14.832 -5.352 -0.578 1.00 15.51 O ATOM 208 CB PHE A 727 12.735 -3.357 -2.333 1.00 1.40 C ATOM 209 CG PHE A 727 12.512 -2.900 -0.901 1.00 54.21 C ATOM 210 CD1 PHE A 727 13.546 -2.329 -0.163 1.00 1.42 C ATOM 211 CD2 PHE A 727 11.274 -3.038 -0.305 1.00 71.24 C ATOM 212 CE1 PHE A 727 13.339 -1.911 1.129 1.00 44.23 C ATOM 213 CE2 PHE A 727 11.065 -2.623 0.989 1.00 44.13 C ATOM 214 CZ PHE A 727 12.097 -2.058 1.707 1.00 12.22 C ATOM 0 H PHE A 727 13.151 -4.828 -4.362 1.00 12.23 H new ATOM 0 HA PHE A 727 14.847 -3.658 -2.359 1.00 24.45 H new ATOM 0 HB2 PHE A 727 12.851 -2.481 -2.971 1.00 1.40 H new ATOM 0 HB3 PHE A 727 11.847 -3.887 -2.678 1.00 1.40 H new ATOM 0 HD1 PHE A 727 14.522 -2.214 -0.612 1.00 1.42 H new ATOM 0 HD2 PHE A 727 10.460 -3.477 -0.862 1.00 71.24 H new ATOM 0 HE1 PHE A 727 14.148 -1.468 1.691 1.00 44.23 H new ATOM 0 HE2 PHE A 727 10.092 -2.740 1.443 1.00 44.13 H new ATOM 0 HZ PHE A 727 11.932 -1.730 2.723 1.00 12.22 H new ATOM 224 N ALA A 728 13.011 -6.269 -1.527 1.00 72.41 N ATOM 225 CA ALA A 728 12.893 -7.343 -0.530 1.00 40.21 C ATOM 226 C ALA A 728 14.188 -8.101 -0.371 1.00 63.42 C ATOM 227 O ALA A 728 14.534 -8.505 0.714 1.00 45.11 O ATOM 228 CB ALA A 728 11.769 -8.288 -0.878 1.00 60.31 C ATOM 0 H ALA A 728 12.306 -6.299 -2.264 1.00 72.41 H new ATOM 0 HA ALA A 728 12.663 -6.870 0.425 1.00 40.21 H new ATOM 0 HB1 ALA A 728 11.706 -9.072 -0.123 1.00 60.31 H new ATOM 0 HB2 ALA A 728 10.828 -7.738 -0.910 1.00 60.31 H new ATOM 0 HB3 ALA A 728 11.960 -8.737 -1.852 1.00 60.31 H new ATOM 234 N LYS A 729 14.924 -8.251 -1.466 1.00 30.10 N ATOM 235 CA LYS A 729 16.187 -8.976 -1.457 1.00 72.35 C ATOM 236 C LYS A 729 17.188 -8.371 -0.438 1.00 34.03 C ATOM 237 O LYS A 729 18.122 -9.049 0.012 1.00 51.13 O ATOM 238 CB LYS A 729 16.801 -9.035 -2.883 1.00 4.43 C ATOM 239 CG LYS A 729 17.985 -10.025 -3.050 1.00 72.41 C ATOM 240 CD LYS A 729 17.513 -11.507 -3.242 1.00 11.42 C ATOM 241 CE LYS A 729 16.714 -12.011 -2.053 1.00 43.22 C ATOM 242 NZ LYS A 729 16.357 -13.437 -2.164 1.00 64.05 N ATOM 0 H LYS A 729 14.664 -7.876 -2.378 1.00 30.10 H new ATOM 0 HA LYS A 729 15.979 -9.997 -1.136 1.00 72.35 H new ATOM 0 HB2 LYS A 729 16.016 -9.309 -3.588 1.00 4.43 H new ATOM 0 HB3 LYS A 729 17.141 -8.036 -3.157 1.00 4.43 H new ATOM 0 HG2 LYS A 729 18.585 -9.725 -3.909 1.00 72.41 H new ATOM 0 HG3 LYS A 729 18.630 -9.964 -2.174 1.00 72.41 H new ATOM 0 HD2 LYS A 729 16.905 -11.579 -4.144 1.00 11.42 H new ATOM 0 HD3 LYS A 729 18.382 -12.147 -3.392 1.00 11.42 H new ATOM 0 HE2 LYS A 729 17.292 -11.856 -1.142 1.00 43.22 H new ATOM 0 HE3 LYS A 729 15.803 -11.420 -1.957 1.00 43.22 H new ATOM 0 HZ1 LYS A 729 15.676 -13.683 -1.418 1.00 64.05 H new ATOM 0 HZ2 LYS A 729 15.931 -13.617 -3.095 1.00 64.05 H new ATOM 0 HZ3 LYS A 729 17.213 -14.018 -2.057 1.00 64.05 H new ATOM 256 N PHE A 730 16.978 -7.116 -0.085 1.00 21.31 N ATOM 257 CA PHE A 730 17.779 -6.463 0.925 1.00 2.11 C ATOM 258 C PHE A 730 17.413 -6.972 2.294 1.00 41.24 C ATOM 259 O PHE A 730 18.243 -7.543 2.998 1.00 51.14 O ATOM 260 CB PHE A 730 17.568 -4.960 0.877 1.00 11.41 C ATOM 261 CG PHE A 730 18.085 -4.306 -0.357 1.00 5.15 C ATOM 262 CD1 PHE A 730 19.337 -4.613 -0.840 1.00 14.24 C ATOM 263 CD2 PHE A 730 17.316 -3.387 -1.037 1.00 41.51 C ATOM 264 CE1 PHE A 730 19.822 -4.012 -1.984 1.00 60.43 C ATOM 265 CE2 PHE A 730 17.788 -2.777 -2.183 1.00 0.24 C ATOM 266 CZ PHE A 730 19.045 -3.090 -2.657 1.00 50.13 C ATOM 0 H PHE A 730 16.251 -6.526 -0.490 1.00 21.31 H new ATOM 0 HA PHE A 730 18.827 -6.687 0.725 1.00 2.11 H new ATOM 0 HB2 PHE A 730 16.502 -4.752 0.964 1.00 11.41 H new ATOM 0 HB3 PHE A 730 18.053 -4.509 1.743 1.00 11.41 H new ATOM 0 HD1 PHE A 730 19.948 -5.334 -0.317 1.00 14.24 H new ATOM 0 HD2 PHE A 730 16.331 -3.140 -0.669 1.00 41.51 H new ATOM 0 HE1 PHE A 730 20.806 -4.262 -2.352 1.00 60.43 H new ATOM 0 HE2 PHE A 730 17.175 -2.058 -2.706 1.00 0.24 H new ATOM 0 HZ PHE A 730 19.420 -2.615 -3.552 1.00 50.13 H new ATOM 276 N GLU A 731 16.150 -6.781 2.666 1.00 74.12 N ATOM 277 CA GLU A 731 15.649 -7.199 3.979 1.00 54.44 C ATOM 278 C GLU A 731 15.701 -8.702 4.142 1.00 12.15 C ATOM 279 O GLU A 731 15.808 -9.212 5.263 1.00 51.53 O ATOM 280 CB GLU A 731 14.237 -6.676 4.225 1.00 32.31 C ATOM 281 CG GLU A 731 13.195 -7.253 3.309 1.00 24.30 C ATOM 282 CD GLU A 731 11.815 -6.773 3.645 1.00 30.40 C ATOM 283 OE1 GLU A 731 11.452 -5.664 3.229 1.00 13.42 O ATOM 284 OE2 GLU A 731 11.080 -7.505 4.345 1.00 51.12 O ATOM 0 H GLU A 731 15.448 -6.337 2.074 1.00 74.12 H new ATOM 0 HA GLU A 731 16.307 -6.761 4.729 1.00 54.44 H new ATOM 0 HB2 GLU A 731 13.957 -6.892 5.256 1.00 32.31 H new ATOM 0 HB3 GLU A 731 14.240 -5.592 4.116 1.00 32.31 H new ATOM 0 HG2 GLU A 731 13.430 -6.984 2.279 1.00 24.30 H new ATOM 0 HG3 GLU A 731 13.224 -8.341 3.369 1.00 24.30 H new ATOM 291 N GLU A 732 15.626 -9.413 3.022 1.00 75.30 N ATOM 292 CA GLU A 732 15.667 -10.868 3.025 1.00 34.51 C ATOM 293 C GLU A 732 16.906 -11.403 3.696 1.00 35.41 C ATOM 294 O GLU A 732 16.876 -12.450 4.259 1.00 55.12 O ATOM 295 CB GLU A 732 15.525 -11.449 1.628 1.00 45.52 C ATOM 296 CG GLU A 732 14.100 -11.475 1.113 1.00 35.21 C ATOM 297 CD GLU A 732 13.982 -12.214 -0.181 1.00 34.31 C ATOM 298 OE1 GLU A 732 14.386 -13.398 -0.231 1.00 1.23 O ATOM 299 OE2 GLU A 732 13.489 -11.640 -1.156 1.00 24.20 O ATOM 0 H GLU A 732 15.536 -8.999 2.094 1.00 75.30 H new ATOM 0 HA GLU A 732 14.806 -11.190 3.610 1.00 34.51 H new ATOM 0 HB2 GLU A 732 16.139 -10.868 0.940 1.00 45.52 H new ATOM 0 HB3 GLU A 732 15.920 -12.465 1.626 1.00 45.52 H new ATOM 0 HG2 GLU A 732 13.455 -11.943 1.857 1.00 35.21 H new ATOM 0 HG3 GLU A 732 13.745 -10.453 0.980 1.00 35.21 H new ATOM 306 N GLU A 733 17.992 -10.671 3.619 1.00 32.40 N ATOM 307 CA GLU A 733 19.230 -11.098 4.253 1.00 50.43 C ATOM 308 C GLU A 733 19.033 -11.312 5.763 1.00 61.22 C ATOM 309 O GLU A 733 19.471 -12.316 6.314 1.00 34.50 O ATOM 310 CB GLU A 733 20.338 -10.104 3.983 1.00 55.10 C ATOM 311 CG GLU A 733 20.659 -9.962 2.510 1.00 44.44 C ATOM 312 CD GLU A 733 21.784 -9.007 2.242 1.00 72.22 C ATOM 313 OE1 GLU A 733 22.947 -9.446 2.226 1.00 60.41 O ATOM 314 OE2 GLU A 733 21.510 -7.805 2.034 1.00 12.00 O ATOM 0 H GLU A 733 18.050 -9.779 3.127 1.00 32.40 H new ATOM 0 HA GLU A 733 19.521 -12.055 3.819 1.00 50.43 H new ATOM 0 HB2 GLU A 733 20.051 -9.131 4.382 1.00 55.10 H new ATOM 0 HB3 GLU A 733 21.236 -10.415 4.517 1.00 55.10 H new ATOM 0 HG2 GLU A 733 20.917 -10.940 2.105 1.00 44.44 H new ATOM 0 HG3 GLU A 733 19.768 -9.622 1.981 1.00 44.44 H new ATOM 321 N ARG A 734 18.387 -10.364 6.407 1.00 61.23 N ATOM 322 CA ARG A 734 18.011 -10.484 7.814 1.00 44.41 C ATOM 323 C ARG A 734 16.829 -11.457 7.986 1.00 21.23 C ATOM 324 O ARG A 734 16.831 -12.310 8.876 1.00 2.41 O ATOM 325 CB ARG A 734 17.658 -9.096 8.398 1.00 41.31 C ATOM 326 CG ARG A 734 17.189 -9.112 9.862 1.00 22.35 C ATOM 327 CD ARG A 734 18.236 -9.724 10.785 1.00 0.25 C ATOM 328 NE ARG A 734 19.519 -9.009 10.730 1.00 11.31 N ATOM 329 CZ ARG A 734 20.711 -9.599 10.863 1.00 62.51 C ATOM 330 NH1 ARG A 734 20.784 -10.906 11.070 1.00 63.11 N ATOM 331 NH2 ARG A 734 21.824 -8.879 10.798 1.00 64.44 N ATOM 0 H ARG A 734 18.104 -9.484 5.976 1.00 61.23 H new ATOM 0 HA ARG A 734 18.864 -10.886 8.361 1.00 44.41 H new ATOM 0 HB2 ARG A 734 18.533 -8.451 8.319 1.00 41.31 H new ATOM 0 HB3 ARG A 734 16.875 -8.648 7.785 1.00 41.31 H new ATOM 0 HG2 ARG A 734 16.970 -8.094 10.185 1.00 22.35 H new ATOM 0 HG3 ARG A 734 16.260 -9.678 9.940 1.00 22.35 H new ATOM 0 HD2 ARG A 734 17.863 -9.716 11.809 1.00 0.25 H new ATOM 0 HD3 ARG A 734 18.393 -10.767 10.511 1.00 0.25 H new ATOM 0 HE ARG A 734 19.498 -8.000 10.581 1.00 11.31 H new ATOM 0 HH11 ARG A 734 19.931 -11.462 11.128 1.00 63.11 H new ATOM 0 HH12 ARG A 734 21.694 -11.356 11.171 1.00 63.11 H new ATOM 0 HH21 ARG A 734 21.772 -7.872 10.646 1.00 64.44 H new ATOM 0 HH22 ARG A 734 22.732 -9.333 10.900 1.00 64.44 H new ATOM 345 N ALA A 735 15.835 -11.314 7.128 1.00 4.21 N ATOM 346 CA ALA A 735 14.591 -12.095 7.234 1.00 42.05 C ATOM 347 C ALA A 735 14.813 -13.595 6.969 1.00 70.45 C ATOM 348 O ALA A 735 14.479 -14.437 7.795 1.00 14.23 O ATOM 349 CB ALA A 735 13.535 -11.535 6.291 1.00 42.12 C ATOM 0 H ALA A 735 15.855 -10.664 6.342 1.00 4.21 H new ATOM 0 HA ALA A 735 14.239 -12.004 8.262 1.00 42.05 H new ATOM 0 HB1 ALA A 735 12.621 -12.122 6.379 1.00 42.12 H new ATOM 0 HB2 ALA A 735 13.327 -10.497 6.552 1.00 42.12 H new ATOM 0 HB3 ALA A 735 13.900 -11.585 5.265 1.00 42.12 H new ATOM 355 N ARG A 736 15.384 -13.901 5.844 1.00 43.32 N ATOM 356 CA ARG A 736 15.587 -15.277 5.417 1.00 32.25 C ATOM 357 C ARG A 736 16.720 -15.942 6.213 1.00 1.34 C ATOM 358 O ARG A 736 16.851 -17.158 6.212 1.00 74.10 O ATOM 359 CB ARG A 736 15.902 -15.309 3.908 1.00 74.22 C ATOM 360 CG ARG A 736 16.126 -16.693 3.333 1.00 74.41 C ATOM 361 CD ARG A 736 16.498 -16.627 1.873 1.00 12.14 C ATOM 362 NE ARG A 736 16.915 -17.934 1.349 1.00 22.23 N ATOM 363 CZ ARG A 736 18.154 -18.204 0.901 1.00 4.24 C ATOM 364 NH1 ARG A 736 19.098 -17.261 0.939 1.00 60.41 N ATOM 365 NH2 ARG A 736 18.443 -19.411 0.423 1.00 1.50 N ATOM 0 H ARG A 736 15.730 -13.207 5.182 1.00 43.32 H new ATOM 0 HA ARG A 736 14.672 -15.838 5.607 1.00 32.25 H new ATOM 0 HB2 ARG A 736 15.080 -14.836 3.370 1.00 74.22 H new ATOM 0 HB3 ARG A 736 16.792 -14.707 3.724 1.00 74.22 H new ATOM 0 HG2 ARG A 736 16.917 -17.197 3.889 1.00 74.41 H new ATOM 0 HG3 ARG A 736 15.222 -17.290 3.453 1.00 74.41 H new ATOM 0 HD2 ARG A 736 15.647 -16.262 1.299 1.00 12.14 H new ATOM 0 HD3 ARG A 736 17.306 -15.908 1.737 1.00 12.14 H new ATOM 0 HE ARG A 736 16.223 -18.683 1.323 1.00 22.23 H new ATOM 0 HH11 ARG A 736 18.880 -16.335 1.308 1.00 60.41 H new ATOM 0 HH12 ARG A 736 20.038 -17.466 0.599 1.00 60.41 H new ATOM 0 HH21 ARG A 736 17.724 -20.134 0.396 1.00 1.50 H new ATOM 0 HH22 ARG A 736 19.383 -19.613 0.084 1.00 1.50 H new ATOM 379 N ALA A 737 17.510 -15.126 6.908 1.00 13.12 N ATOM 380 CA ALA A 737 18.673 -15.624 7.670 1.00 40.10 C ATOM 381 C ALA A 737 18.307 -16.803 8.581 1.00 75.05 C ATOM 382 O ALA A 737 19.009 -17.810 8.612 1.00 30.04 O ATOM 383 CB ALA A 737 19.299 -14.508 8.468 1.00 45.12 C ATOM 0 H ALA A 737 17.373 -14.117 6.965 1.00 13.12 H new ATOM 0 HA ALA A 737 19.401 -15.992 6.947 1.00 40.10 H new ATOM 0 HB1 ALA A 737 20.154 -14.893 9.023 1.00 45.12 H new ATOM 0 HB2 ALA A 737 19.630 -13.719 7.793 1.00 45.12 H new ATOM 0 HB3 ALA A 737 18.566 -14.104 9.166 1.00 45.12 H new ATOM 389 N LYS A 738 17.213 -16.677 9.293 1.00 51.35 N ATOM 390 CA LYS A 738 16.770 -17.725 10.196 1.00 11.34 C ATOM 391 C LYS A 738 15.421 -18.240 9.799 1.00 43.24 C ATOM 392 O LYS A 738 14.925 -19.221 10.360 1.00 31.11 O ATOM 393 CB LYS A 738 16.712 -17.211 11.620 1.00 35.23 C ATOM 394 CG LYS A 738 18.010 -16.666 12.133 1.00 12.33 C ATOM 395 CD LYS A 738 17.943 -16.431 13.611 1.00 33.04 C ATOM 396 CE LYS A 738 19.199 -15.790 14.113 1.00 72.31 C ATOM 397 NZ LYS A 738 19.256 -15.787 15.588 1.00 14.13 N ATOM 0 H LYS A 738 16.607 -15.857 9.268 1.00 51.35 H new ATOM 0 HA LYS A 738 17.491 -18.540 10.136 1.00 11.34 H new ATOM 0 HB2 LYS A 738 15.954 -16.430 11.681 1.00 35.23 H new ATOM 0 HB3 LYS A 738 16.388 -18.021 12.273 1.00 35.23 H new ATOM 0 HG2 LYS A 738 18.817 -17.364 11.908 1.00 12.33 H new ATOM 0 HG3 LYS A 738 18.244 -15.732 11.622 1.00 12.33 H new ATOM 0 HD2 LYS A 738 17.089 -15.795 13.843 1.00 33.04 H new ATOM 0 HD3 LYS A 738 17.784 -17.378 14.126 1.00 33.04 H new ATOM 0 HE2 LYS A 738 20.063 -16.322 13.716 1.00 72.31 H new ATOM 0 HE3 LYS A 738 19.258 -14.766 13.744 1.00 72.31 H new ATOM 0 HZ1 LYS A 738 20.139 -15.335 15.900 1.00 14.13 H new ATOM 0 HZ2 LYS A 738 18.444 -15.258 15.966 1.00 14.13 H new ATOM 0 HZ3 LYS A 738 19.225 -16.766 15.939 1.00 14.13 H new ATOM 411 N TRP A 739 14.824 -17.591 8.840 1.00 11.13 N ATOM 412 CA TRP A 739 13.469 -17.886 8.460 1.00 70.03 C ATOM 413 C TRP A 739 13.390 -18.219 7.005 1.00 25.42 C ATOM 414 O TRP A 739 12.375 -17.968 6.348 1.00 4.15 O ATOM 415 CB TRP A 739 12.562 -16.695 8.787 1.00 43.10 C ATOM 416 CG TRP A 739 12.614 -16.302 10.220 1.00 3.30 C ATOM 417 CD1 TRP A 739 13.627 -15.643 10.847 1.00 40.45 C ATOM 418 CD2 TRP A 739 11.623 -16.537 11.204 1.00 3.40 C ATOM 419 NE1 TRP A 739 13.344 -15.485 12.154 1.00 63.03 N ATOM 420 CE2 TRP A 739 12.109 -16.012 12.409 1.00 35.15 C ATOM 421 CE3 TRP A 739 10.369 -17.146 11.191 1.00 75.10 C ATOM 422 CZ2 TRP A 739 11.390 -16.075 13.587 1.00 52.32 C ATOM 423 CZ3 TRP A 739 9.654 -17.205 12.360 1.00 13.43 C ATOM 424 CH2 TRP A 739 10.165 -16.673 13.545 1.00 72.01 C ATOM 0 H TRP A 739 15.260 -16.844 8.300 1.00 11.13 H new ATOM 0 HA TRP A 739 13.129 -18.753 9.026 1.00 70.03 H new ATOM 0 HB2 TRP A 739 12.853 -15.844 8.172 1.00 43.10 H new ATOM 0 HB3 TRP A 739 11.535 -16.944 8.521 1.00 43.10 H new ATOM 0 HD1 TRP A 739 14.529 -15.296 10.365 1.00 40.45 H new ATOM 0 HE1 TRP A 739 13.953 -15.043 12.843 1.00 63.03 H new ATOM 0 HE3 TRP A 739 9.969 -17.563 10.279 1.00 75.10 H new ATOM 0 HZ2 TRP A 739 11.783 -15.666 14.506 1.00 52.32 H new ATOM 0 HZ3 TRP A 739 8.680 -17.671 12.364 1.00 13.43 H new ATOM 0 HH2 TRP A 739 9.577 -16.736 14.449 1.00 72.01 H new ATOM 435 N ASP A 740 14.451 -18.777 6.493 1.00 14.41 N ATOM 436 CA ASP A 740 14.491 -19.232 5.096 1.00 0.11 C ATOM 437 C ASP A 740 13.384 -20.250 4.804 1.00 11.52 C ATOM 438 O ASP A 740 12.823 -20.257 3.729 1.00 22.24 O ATOM 439 CB ASP A 740 15.881 -19.805 4.723 1.00 65.12 C ATOM 440 CG ASP A 740 16.267 -21.021 5.527 1.00 73.12 C ATOM 441 OD1 ASP A 740 16.854 -20.852 6.635 1.00 54.35 O ATOM 442 OD2 ASP A 740 15.997 -22.149 5.074 1.00 55.51 O ATOM 0 H ASP A 740 15.315 -18.937 7.011 1.00 14.41 H new ATOM 0 HA ASP A 740 14.313 -18.358 4.470 1.00 0.11 H new ATOM 0 HB2 ASP A 740 15.886 -20.063 3.664 1.00 65.12 H new ATOM 0 HB3 ASP A 740 16.635 -19.031 4.866 1.00 65.12 H new ATOM 447 N THR A 741 13.067 -21.083 5.781 1.00 33.30 N ATOM 448 CA THR A 741 11.996 -22.049 5.629 1.00 50.22 C ATOM 449 C THR A 741 10.607 -21.365 5.780 1.00 73.04 C ATOM 450 O THR A 741 9.592 -21.878 5.311 1.00 23.01 O ATOM 451 CB THR A 741 12.130 -23.237 6.655 1.00 71.05 C ATOM 452 OG1 THR A 741 11.199 -24.282 6.318 1.00 24.43 O ATOM 453 CG2 THR A 741 11.858 -22.764 8.086 1.00 54.41 C ATOM 0 H THR A 741 13.536 -21.109 6.686 1.00 33.30 H new ATOM 0 HA THR A 741 12.078 -22.463 4.624 1.00 50.22 H new ATOM 0 HB THR A 741 13.151 -23.615 6.600 1.00 71.05 H new ATOM 0 HG1 THR A 741 11.288 -25.018 6.958 1.00 24.43 H new ATOM 0 HG21 THR A 741 11.958 -23.605 8.772 1.00 54.41 H new ATOM 0 HG22 THR A 741 12.575 -21.989 8.355 1.00 54.41 H new ATOM 0 HG23 THR A 741 10.847 -22.361 8.150 1.00 54.41 H new ATOM 461 N ALA A 742 10.592 -20.210 6.432 1.00 52.52 N ATOM 462 CA ALA A 742 9.356 -19.512 6.709 1.00 44.31 C ATOM 463 C ALA A 742 8.943 -18.618 5.547 1.00 64.40 C ATOM 464 O ALA A 742 7.798 -18.675 5.089 1.00 10.51 O ATOM 465 CB ALA A 742 9.479 -18.700 7.985 1.00 74.25 C ATOM 0 H ALA A 742 11.429 -19.740 6.778 1.00 52.52 H new ATOM 0 HA ALA A 742 8.576 -20.262 6.842 1.00 44.31 H new ATOM 0 HB1 ALA A 742 8.540 -18.181 8.178 1.00 74.25 H new ATOM 0 HB2 ALA A 742 9.705 -19.365 8.819 1.00 74.25 H new ATOM 0 HB3 ALA A 742 10.281 -17.970 7.876 1.00 74.25 H new ATOM 471 N ASN A 743 9.871 -17.796 5.068 1.00 51.34 N ATOM 472 CA ASN A 743 9.563 -16.840 3.984 1.00 55.23 C ATOM 473 C ASN A 743 9.588 -17.526 2.642 1.00 40.41 C ATOM 474 O ASN A 743 8.784 -17.218 1.751 1.00 50.45 O ATOM 475 CB ASN A 743 10.572 -15.667 3.967 1.00 61.11 C ATOM 476 CG ASN A 743 10.629 -14.890 5.267 1.00 44.34 C ATOM 477 OD1 ASN A 743 9.853 -13.971 5.489 1.00 60.04 O ATOM 478 ND2 ASN A 743 11.557 -15.239 6.113 1.00 14.12 N ATOM 0 H ASN A 743 10.834 -17.764 5.401 1.00 51.34 H new ATOM 0 HA ASN A 743 8.564 -16.448 4.175 1.00 55.23 H new ATOM 0 HB2 ASN A 743 11.565 -16.057 3.744 1.00 61.11 H new ATOM 0 HB3 ASN A 743 10.309 -14.985 3.158 1.00 61.11 H new ATOM 0 HD21 ASN A 743 11.655 -14.740 6.997 1.00 14.12 H new ATOM 0 HD22 ASN A 743 12.185 -16.011 5.891 1.00 14.12 H new ATOM 485 N ASN A 744 10.488 -18.461 2.496 1.00 13.20 N ATOM 486 CA ASN A 744 10.658 -19.167 1.250 1.00 33.24 C ATOM 487 C ASN A 744 10.032 -20.518 1.313 1.00 5.50 C ATOM 488 O ASN A 744 9.926 -21.109 2.388 1.00 74.34 O ATOM 489 CB ASN A 744 12.138 -19.299 0.894 1.00 30.25 C ATOM 490 CG ASN A 744 12.771 -17.990 0.538 1.00 52.41 C ATOM 491 OD1 ASN A 744 13.341 -17.303 1.389 1.00 10.02 O ATOM 492 ND2 ASN A 744 12.665 -17.622 -0.694 1.00 32.23 N ATOM 0 H ASN A 744 11.125 -18.756 3.236 1.00 13.20 H new ATOM 0 HA ASN A 744 10.161 -18.586 0.473 1.00 33.24 H new ATOM 0 HB2 ASN A 744 12.672 -19.737 1.737 1.00 30.25 H new ATOM 0 HB3 ASN A 744 12.245 -19.988 0.056 1.00 30.25 H new ATOM 0 HD21 ASN A 744 13.061 -16.732 -0.996 1.00 32.23 H new ATOM 0 HD22 ASN A 744 12.185 -18.221 -1.366 1.00 32.23 H new ATOM 499 N PRO A 745 9.581 -21.037 0.166 1.00 22.42 N ATOM 500 CA PRO A 745 9.027 -22.371 0.084 1.00 11.30 C ATOM 501 C PRO A 745 10.069 -23.450 0.358 1.00 43.35 C ATOM 502 O PRO A 745 10.097 -24.048 1.441 1.00 61.02 O ATOM 503 CB PRO A 745 8.512 -22.465 -1.368 1.00 41.14 C ATOM 504 CG PRO A 745 9.288 -21.432 -2.113 1.00 44.23 C ATOM 505 CD PRO A 745 9.552 -20.338 -1.138 1.00 24.12 C ATOM 0 HA PRO A 745 8.250 -22.534 0.831 1.00 11.30 H new ATOM 0 HB2 PRO A 745 8.677 -23.459 -1.783 1.00 41.14 H new ATOM 0 HB3 PRO A 745 7.441 -22.271 -1.422 1.00 41.14 H new ATOM 0 HG2 PRO A 745 10.220 -21.846 -2.498 1.00 44.23 H new ATOM 0 HG3 PRO A 745 8.725 -21.064 -2.971 1.00 44.23 H new ATOM 0 HD2 PRO A 745 10.497 -19.835 -1.345 1.00 24.12 H new ATOM 0 HD3 PRO A 745 8.772 -19.577 -1.168 1.00 24.12 H new ATOM 513 N LEU A 746 10.893 -23.699 -0.605 1.00 74.51 N ATOM 514 CA LEU A 746 11.877 -24.725 -0.497 1.00 32.13 C ATOM 515 C LEU A 746 13.226 -24.180 -0.066 1.00 4.32 C ATOM 516 O LEU A 746 13.901 -24.768 0.776 1.00 55.11 O ATOM 517 CB LEU A 746 12.014 -25.426 -1.821 1.00 5.35 C ATOM 518 CG LEU A 746 13.121 -26.469 -1.928 1.00 50.11 C ATOM 519 CD1 LEU A 746 12.799 -27.688 -1.077 1.00 35.14 C ATOM 520 CD2 LEU A 746 13.348 -26.860 -3.369 1.00 15.13 C ATOM 0 H LEU A 746 10.903 -23.195 -1.492 1.00 74.51 H new ATOM 0 HA LEU A 746 11.546 -25.425 0.270 1.00 32.13 H new ATOM 0 HB2 LEU A 746 11.065 -25.911 -2.050 1.00 5.35 H new ATOM 0 HB3 LEU A 746 12.180 -24.672 -2.590 1.00 5.35 H new ATOM 0 HG LEU A 746 14.043 -26.029 -1.548 1.00 50.11 H new ATOM 0 HD11 LEU A 746 13.603 -28.419 -1.169 1.00 35.14 H new ATOM 0 HD12 LEU A 746 12.699 -27.388 -0.034 1.00 35.14 H new ATOM 0 HD13 LEU A 746 11.864 -28.133 -1.417 1.00 35.14 H new ATOM 0 HD21 LEU A 746 14.142 -27.605 -3.423 1.00 15.13 H new ATOM 0 HD22 LEU A 746 12.430 -27.278 -3.782 1.00 15.13 H new ATOM 0 HD23 LEU A 746 13.637 -25.980 -3.944 1.00 15.13 H new ATOM 556 N LYS A 748 14.694 -20.786 -2.027 1.00 11.34 N ATOM 557 CA LYS A 748 14.730 -19.480 -2.527 1.00 14.04 C ATOM 558 C LYS A 748 13.612 -19.260 -3.470 1.00 24.03 C ATOM 559 O LYS A 748 12.796 -20.151 -3.688 1.00 64.23 O ATOM 560 CB LYS A 748 15.974 -19.305 -3.237 1.00 33.33 C ATOM 561 CG LYS A 748 16.991 -18.549 -2.490 1.00 11.43 C ATOM 562 CD LYS A 748 18.258 -18.656 -3.170 1.00 5.42 C ATOM 563 CE LYS A 748 19.300 -17.750 -2.561 1.00 71.11 C ATOM 564 NZ LYS A 748 20.589 -17.854 -3.259 1.00 4.24 N ATOM 0 HA LYS A 748 14.644 -18.772 -1.703 1.00 14.04 H new ATOM 0 HB2 LYS A 748 16.378 -20.286 -3.488 1.00 33.33 H new ATOM 0 HB3 LYS A 748 15.774 -18.792 -4.178 1.00 33.33 H new ATOM 0 HG2 LYS A 748 16.696 -17.503 -2.408 1.00 11.43 H new ATOM 0 HG3 LYS A 748 17.076 -18.936 -1.475 1.00 11.43 H new ATOM 0 HD2 LYS A 748 18.606 -19.688 -3.130 1.00 5.42 H new ATOM 0 HD3 LYS A 748 18.128 -18.404 -4.222 1.00 5.42 H new ATOM 0 HE2 LYS A 748 18.950 -16.718 -2.596 1.00 71.11 H new ATOM 0 HE3 LYS A 748 19.434 -18.005 -1.510 1.00 71.11 H new ATOM 0 HZ1 LYS A 748 21.279 -17.217 -2.811 1.00 4.24 H new ATOM 0 HZ2 LYS A 748 20.936 -18.833 -3.204 1.00 4.24 H new ATOM 0 HZ3 LYS A 748 20.466 -17.586 -4.256 1.00 4.24 H new ATOM 578 N GLU A 749 13.562 -18.093 -4.032 1.00 41.43 N ATOM 579 CA GLU A 749 12.583 -17.775 -5.059 1.00 30.24 C ATOM 580 C GLU A 749 12.971 -18.443 -6.363 1.00 20.34 C ATOM 581 O GLU A 749 12.132 -18.674 -7.241 1.00 32.53 O ATOM 582 CB GLU A 749 12.418 -16.238 -5.252 1.00 62.03 C ATOM 583 CG GLU A 749 13.665 -15.502 -5.768 1.00 51.54 C ATOM 584 CD GLU A 749 14.745 -15.387 -4.738 1.00 73.35 C ATOM 585 OE1 GLU A 749 15.586 -16.287 -4.659 1.00 42.34 O ATOM 586 OE2 GLU A 749 14.747 -14.391 -3.985 1.00 12.42 O ATOM 0 H GLU A 749 14.192 -17.325 -3.802 1.00 41.43 H new ATOM 0 HA GLU A 749 11.616 -18.159 -4.733 1.00 30.24 H new ATOM 0 HB2 GLU A 749 11.598 -16.062 -5.949 1.00 62.03 H new ATOM 0 HB3 GLU A 749 12.126 -15.798 -4.298 1.00 62.03 H new ATOM 0 HG2 GLU A 749 14.056 -16.028 -6.639 1.00 51.54 H new ATOM 0 HG3 GLU A 749 13.379 -14.504 -6.100 1.00 51.54 H new