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+ 151:sc= 0.368 (180deg=-0.949!) USER MOD Single : A 729 LYS NZ :NH3+ -159:sc= 1.2 (180deg=0.865) 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= -2.34! C(o=-2.3!,f=-2.7!) USER MOD Single : A 744 ASN : amide:sc= -0.179 X(o=-0.18,f=-0.67) USER MOD Single : A 748 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0761) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 723 8.952 -4.247 -5.077 1.00 25.30 N ATOM 132 CA ASP A 723 9.888 -4.015 -3.961 1.00 41.03 C ATOM 133 C ASP A 723 10.452 -5.327 -3.466 1.00 62.01 C ATOM 134 O ASP A 723 11.519 -5.378 -2.863 1.00 13.40 O ATOM 135 CB ASP A 723 9.195 -3.274 -2.819 1.00 54.35 C ATOM 136 CG ASP A 723 8.788 -1.868 -3.191 1.00 52.52 C ATOM 137 OD1 ASP A 723 9.678 -0.991 -3.301 1.00 63.44 O ATOM 138 OD2 ASP A 723 7.563 -1.626 -3.383 1.00 74.31 O ATOM 0 HA ASP A 723 10.708 -3.396 -4.326 1.00 41.03 H new ATOM 0 HB2 ASP A 723 8.311 -3.834 -2.513 1.00 54.35 H new ATOM 0 HB3 ASP A 723 9.863 -3.238 -1.958 1.00 54.35 H new ATOM 143 N ARG A 724 9.735 -6.368 -3.734 1.00 1.55 N ATOM 144 CA ARG A 724 10.122 -7.721 -3.396 1.00 4.13 C ATOM 145 C ARG A 724 11.393 -8.115 -4.141 1.00 51.23 C ATOM 146 O ARG A 724 12.262 -8.771 -3.592 1.00 23.33 O ATOM 147 CB ARG A 724 8.953 -8.663 -3.740 1.00 70.35 C ATOM 148 CG ARG A 724 9.187 -10.150 -3.553 1.00 40.40 C ATOM 149 CD ARG A 724 7.852 -10.881 -3.673 1.00 44.14 C ATOM 150 NE ARG A 724 7.967 -12.328 -3.792 1.00 61.54 N ATOM 151 CZ ARG A 724 7.268 -13.194 -3.031 1.00 43.11 C ATOM 152 NH1 ARG A 724 6.616 -12.763 -1.951 1.00 12.43 N ATOM 153 NH2 ARG A 724 7.247 -14.480 -3.337 1.00 71.31 N ATOM 0 H ARG A 724 8.834 -6.311 -4.209 1.00 1.55 H new ATOM 0 HA ARG A 724 10.339 -7.794 -2.330 1.00 4.13 H new ATOM 0 HB2 ARG A 724 8.096 -8.376 -3.130 1.00 70.35 H new ATOM 0 HB3 ARG A 724 8.676 -8.492 -4.780 1.00 70.35 H new ATOM 0 HG2 ARG A 724 9.887 -10.518 -4.303 1.00 40.40 H new ATOM 0 HG3 ARG A 724 9.635 -10.341 -2.578 1.00 40.40 H new ATOM 0 HD2 ARG A 724 7.244 -10.648 -2.799 1.00 44.14 H new ATOM 0 HD3 ARG A 724 7.319 -10.498 -4.543 1.00 44.14 H new ATOM 0 HE ARG A 724 8.610 -12.706 -4.488 1.00 61.54 H new ATOM 0 HH11 ARG A 724 6.645 -11.775 -1.698 1.00 12.43 H new ATOM 0 HH12 ARG A 724 6.088 -13.421 -1.378 1.00 12.43 H new ATOM 0 HH21 ARG A 724 7.760 -14.819 -4.150 1.00 71.31 H new ATOM 0 HH22 ARG A 724 6.717 -15.133 -2.760 1.00 71.31 H new ATOM 167 N LYS A 725 11.494 -7.692 -5.383 1.00 44.32 N ATOM 168 CA LYS A 725 12.683 -7.954 -6.196 1.00 25.11 C ATOM 169 C LYS A 725 13.888 -7.137 -5.734 1.00 42.23 C ATOM 170 O LYS A 725 15.034 -7.487 -6.035 1.00 40.32 O ATOM 171 CB LYS A 725 12.412 -7.705 -7.693 1.00 42.15 C ATOM 172 CG LYS A 725 11.921 -8.932 -8.504 1.00 0.13 C ATOM 173 CD LYS A 725 10.591 -9.489 -8.003 1.00 43.41 C ATOM 174 CE LYS A 725 10.781 -10.505 -6.879 1.00 21.14 C ATOM 175 NZ LYS A 725 11.461 -11.727 -7.345 1.00 14.13 N ATOM 0 H LYS A 725 10.767 -7.161 -5.862 1.00 44.32 H new ATOM 0 HA LYS A 725 12.923 -9.009 -6.060 1.00 25.11 H new ATOM 0 HB2 LYS A 725 11.668 -6.914 -7.781 1.00 42.15 H new ATOM 0 HB3 LYS A 725 13.328 -7.333 -8.152 1.00 42.15 H new ATOM 0 HG2 LYS A 725 11.818 -8.650 -9.552 1.00 0.13 H new ATOM 0 HG3 LYS A 725 12.677 -9.716 -8.458 1.00 0.13 H new ATOM 0 HD2 LYS A 725 9.966 -8.670 -7.649 1.00 43.41 H new ATOM 0 HD3 LYS A 725 10.061 -9.960 -8.831 1.00 43.41 H new ATOM 0 HE2 LYS A 725 11.361 -10.052 -6.076 1.00 21.14 H new ATOM 0 HE3 LYS A 725 9.809 -10.768 -6.461 1.00 21.14 H new ATOM 0 HZ1 LYS A 725 11.997 -12.147 -6.559 1.00 14.13 H new ATOM 0 HZ2 LYS A 725 10.754 -12.409 -7.686 1.00 14.13 H new ATOM 0 HZ3 LYS A 725 12.113 -11.488 -8.119 1.00 14.13 H new ATOM 189 N GLU A 726 13.641 -6.059 -5.031 1.00 45.02 N ATOM 190 CA GLU A 726 14.721 -5.211 -4.588 1.00 61.44 C ATOM 191 C GLU A 726 14.946 -5.359 -3.106 1.00 43.43 C ATOM 192 O GLU A 726 15.806 -6.120 -2.670 1.00 23.34 O ATOM 193 CB GLU A 726 14.444 -3.733 -4.912 1.00 74.22 C ATOM 194 CG GLU A 726 13.634 -3.508 -6.151 1.00 33.35 C ATOM 195 CD GLU A 726 13.545 -2.055 -6.520 1.00 61.15 C ATOM 196 OE1 GLU A 726 12.733 -1.318 -5.900 1.00 22.24 O ATOM 197 OE2 GLU A 726 14.284 -1.624 -7.414 1.00 43.34 O ATOM 0 H GLU A 726 12.709 -5.749 -4.755 1.00 45.02 H new ATOM 0 HA GLU A 726 15.616 -5.527 -5.124 1.00 61.44 H new ATOM 0 HB2 GLU A 726 13.925 -3.281 -4.067 1.00 74.22 H new ATOM 0 HB3 GLU A 726 15.396 -3.213 -5.017 1.00 74.22 H new ATOM 0 HG2 GLU A 726 14.077 -4.064 -6.977 1.00 33.35 H new ATOM 0 HG3 GLU A 726 12.630 -3.905 -6.002 1.00 33.35 H new ATOM 204 N PHE A 727 14.123 -4.674 -2.339 1.00 41.33 N ATOM 205 CA PHE A 727 14.313 -4.516 -0.916 1.00 54.14 C ATOM 206 C PHE A 727 14.118 -5.808 -0.169 1.00 53.23 C ATOM 207 O PHE A 727 14.905 -6.141 0.720 1.00 61.25 O ATOM 208 CB PHE A 727 13.367 -3.450 -0.385 1.00 4.01 C ATOM 209 CG PHE A 727 13.403 -3.293 1.111 1.00 22.23 C ATOM 210 CD1 PHE A 727 14.560 -2.892 1.752 1.00 55.22 C ATOM 211 CD2 PHE A 727 12.282 -3.555 1.872 1.00 4.14 C ATOM 212 CE1 PHE A 727 14.597 -2.752 3.123 1.00 1.32 C ATOM 213 CE2 PHE A 727 12.310 -3.418 3.244 1.00 11.34 C ATOM 214 CZ PHE A 727 13.469 -3.016 3.870 1.00 21.50 C ATOM 0 H PHE A 727 13.290 -4.205 -2.695 1.00 41.33 H new ATOM 0 HA PHE A 727 15.345 -4.204 -0.753 1.00 54.14 H new ATOM 0 HB2 PHE A 727 13.616 -2.495 -0.847 1.00 4.01 H new ATOM 0 HB3 PHE A 727 12.350 -3.696 -0.690 1.00 4.01 H new ATOM 0 HD1 PHE A 727 15.447 -2.686 1.171 1.00 55.22 H new ATOM 0 HD2 PHE A 727 11.371 -3.872 1.387 1.00 4.14 H new ATOM 0 HE1 PHE A 727 15.508 -2.436 3.611 1.00 1.32 H new ATOM 0 HE2 PHE A 727 11.425 -3.626 3.827 1.00 11.34 H new ATOM 0 HZ PHE A 727 13.494 -2.908 4.944 1.00 21.50 H new ATOM 224 N ALA A 728 13.078 -6.536 -0.520 1.00 62.32 N ATOM 225 CA ALA A 728 12.770 -7.785 0.151 1.00 14.13 C ATOM 226 C ALA A 728 13.942 -8.737 0.080 1.00 52.41 C ATOM 227 O ALA A 728 14.297 -9.358 1.064 1.00 3.21 O ATOM 228 CB ALA A 728 11.542 -8.419 -0.440 1.00 73.30 C ATOM 0 H ALA A 728 12.430 -6.285 -1.267 1.00 62.32 H new ATOM 0 HA ALA A 728 12.572 -7.563 1.200 1.00 14.13 H new ATOM 0 HB1 ALA A 728 11.330 -9.354 0.078 1.00 73.30 H new ATOM 0 HB2 ALA A 728 10.694 -7.743 -0.330 1.00 73.30 H new ATOM 0 HB3 ALA A 728 11.710 -8.621 -1.498 1.00 73.30 H new ATOM 234 N LYS A 729 14.562 -8.823 -1.098 1.00 3.41 N ATOM 235 CA LYS A 729 15.716 -9.693 -1.298 1.00 64.31 C ATOM 236 C LYS A 729 16.849 -9.389 -0.313 1.00 15.24 C ATOM 237 O LYS A 729 17.603 -10.285 0.059 1.00 41.14 O ATOM 238 CB LYS A 729 16.231 -9.607 -2.732 1.00 64.32 C ATOM 239 CG LYS A 729 15.211 -9.965 -3.834 1.00 64.44 C ATOM 240 CD LYS A 729 14.728 -11.422 -3.753 1.00 52.10 C ATOM 241 CE LYS A 729 13.594 -11.584 -2.754 1.00 25.43 C ATOM 242 NZ LYS A 729 13.059 -12.944 -2.743 1.00 62.41 N ATOM 0 H LYS A 729 14.282 -8.299 -1.927 1.00 3.41 H new ATOM 0 HA LYS A 729 15.374 -10.710 -1.107 1.00 64.31 H new ATOM 0 HB2 LYS A 729 16.588 -8.593 -2.910 1.00 64.32 H new ATOM 0 HB3 LYS A 729 17.091 -10.270 -2.830 1.00 64.32 H new ATOM 0 HG2 LYS A 729 14.352 -9.298 -3.757 1.00 64.44 H new ATOM 0 HG3 LYS A 729 15.663 -9.791 -4.811 1.00 64.44 H new ATOM 0 HD2 LYS A 729 14.395 -11.750 -4.738 1.00 52.10 H new ATOM 0 HD3 LYS A 729 15.560 -12.066 -3.467 1.00 52.10 H new ATOM 0 HE2 LYS A 729 13.951 -11.328 -1.757 1.00 25.43 H new ATOM 0 HE3 LYS A 729 12.795 -10.883 -2.996 1.00 25.43 H new ATOM 0 HZ1 LYS A 729 12.099 -12.936 -2.342 1.00 62.41 H new ATOM 0 HZ2 LYS A 729 13.025 -13.312 -3.715 1.00 62.41 H new ATOM 0 HZ3 LYS A 729 13.671 -13.553 -2.164 1.00 62.41 H new ATOM 256 N PHE A 730 16.955 -8.137 0.113 1.00 41.34 N ATOM 257 CA PHE A 730 17.999 -7.739 1.041 1.00 43.53 C ATOM 258 C PHE A 730 17.785 -8.349 2.395 1.00 32.43 C ATOM 259 O PHE A 730 18.647 -9.077 2.906 1.00 60.14 O ATOM 260 CB PHE A 730 18.065 -6.236 1.169 1.00 41.34 C ATOM 261 CG PHE A 730 18.703 -5.552 0.023 1.00 32.24 C ATOM 262 CD1 PHE A 730 20.076 -5.440 -0.053 1.00 73.51 C ATOM 263 CD2 PHE A 730 17.943 -5.013 -0.968 1.00 63.02 C ATOM 264 CE1 PHE A 730 20.675 -4.794 -1.113 1.00 33.32 C ATOM 265 CE2 PHE A 730 18.526 -4.365 -2.038 1.00 4.32 C ATOM 266 CZ PHE A 730 19.896 -4.255 -2.108 1.00 51.05 C ATOM 0 H PHE A 730 16.330 -7.382 -0.170 1.00 41.34 H new ATOM 0 HA PHE A 730 18.944 -8.103 0.638 1.00 43.53 H new ATOM 0 HB2 PHE A 730 17.053 -5.849 1.290 1.00 41.34 H new ATOM 0 HB3 PHE A 730 18.613 -5.985 2.077 1.00 41.34 H new ATOM 0 HD1 PHE A 730 20.689 -5.864 0.728 1.00 73.51 H new ATOM 0 HD2 PHE A 730 16.867 -5.093 -0.917 1.00 63.02 H new ATOM 0 HE1 PHE A 730 21.751 -4.712 -1.161 1.00 33.32 H new ATOM 0 HE2 PHE A 730 17.909 -3.945 -2.818 1.00 4.32 H new ATOM 0 HZ PHE A 730 20.357 -3.747 -2.942 1.00 51.05 H new ATOM 276 N GLU A 731 16.642 -8.067 2.985 1.00 41.53 N ATOM 277 CA GLU A 731 16.332 -8.579 4.299 1.00 51.21 C ATOM 278 C GLU A 731 16.264 -10.082 4.278 1.00 11.54 C ATOM 279 O GLU A 731 16.588 -10.731 5.251 1.00 24.24 O ATOM 280 CB GLU A 731 15.024 -7.997 4.822 1.00 53.43 C ATOM 281 CG GLU A 731 13.811 -8.393 4.023 1.00 15.24 C ATOM 282 CD GLU A 731 12.546 -7.819 4.570 1.00 41.22 C ATOM 283 OE1 GLU A 731 12.374 -6.592 4.522 1.00 23.23 O ATOM 284 OE2 GLU A 731 11.703 -8.597 5.068 1.00 15.13 O ATOM 0 H GLU A 731 15.913 -7.485 2.573 1.00 41.53 H new ATOM 0 HA GLU A 731 17.132 -8.274 4.974 1.00 51.21 H new ATOM 0 HB2 GLU A 731 14.885 -8.315 5.855 1.00 53.43 H new ATOM 0 HB3 GLU A 731 15.101 -6.910 4.831 1.00 53.43 H new ATOM 0 HG2 GLU A 731 13.938 -8.064 2.992 1.00 15.24 H new ATOM 0 HG3 GLU A 731 13.733 -9.480 4.004 1.00 15.24 H new ATOM 291 N GLU A 732 15.864 -10.631 3.133 1.00 4.12 N ATOM 292 CA GLU A 732 15.745 -12.061 2.968 1.00 23.51 C ATOM 293 C GLU A 732 17.077 -12.759 3.052 1.00 24.53 C ATOM 294 O GLU A 732 17.146 -13.899 3.464 1.00 64.03 O ATOM 295 CB GLU A 732 15.006 -12.419 1.694 1.00 73.33 C ATOM 296 CG GLU A 732 13.497 -12.280 1.829 1.00 1.54 C ATOM 297 CD GLU A 732 12.758 -12.602 0.568 1.00 45.32 C ATOM 298 OE1 GLU A 732 12.748 -13.787 0.154 1.00 20.22 O ATOM 299 OE2 GLU A 732 12.161 -11.685 -0.020 1.00 13.31 O ATOM 0 H GLU A 732 15.617 -10.092 2.303 1.00 4.12 H new ATOM 0 HA GLU A 732 15.147 -12.423 3.804 1.00 23.51 H new ATOM 0 HB2 GLU A 732 15.354 -11.777 0.885 1.00 73.33 H new ATOM 0 HB3 GLU A 732 15.248 -13.444 1.415 1.00 73.33 H new ATOM 0 HG2 GLU A 732 13.148 -12.938 2.625 1.00 1.54 H new ATOM 0 HG3 GLU A 732 13.259 -11.260 2.131 1.00 1.54 H new ATOM 306 N GLU A 733 18.133 -12.083 2.649 1.00 1.44 N ATOM 307 CA GLU A 733 19.481 -12.634 2.802 1.00 14.10 C ATOM 308 C GLU A 733 19.775 -12.909 4.274 1.00 12.12 C ATOM 309 O GLU A 733 20.285 -13.957 4.626 1.00 4.43 O ATOM 310 CB GLU A 733 20.516 -11.682 2.238 1.00 70.14 C ATOM 311 CG GLU A 733 20.398 -11.464 0.759 1.00 22.14 C ATOM 312 CD GLU A 733 21.444 -10.530 0.233 1.00 63.34 C ATOM 313 OE1 GLU A 733 21.209 -9.300 0.229 1.00 72.34 O ATOM 314 OE2 GLU A 733 22.520 -11.014 -0.189 1.00 32.02 O ATOM 0 H GLU A 733 18.095 -11.160 2.216 1.00 1.44 H new ATOM 0 HA GLU A 733 19.532 -13.571 2.248 1.00 14.10 H new ATOM 0 HB2 GLU A 733 20.427 -10.721 2.745 1.00 70.14 H new ATOM 0 HB3 GLU A 733 21.511 -12.069 2.460 1.00 70.14 H new ATOM 0 HG2 GLU A 733 20.480 -12.422 0.246 1.00 22.14 H new ATOM 0 HG3 GLU A 733 19.410 -11.064 0.531 1.00 22.14 H new ATOM 321 N ARG A 734 19.442 -11.949 5.112 1.00 1.41 N ATOM 322 CA ARG A 734 19.595 -12.072 6.560 1.00 22.21 C ATOM 323 C ARG A 734 18.535 -13.031 7.119 1.00 54.21 C ATOM 324 O ARG A 734 18.815 -13.863 7.975 1.00 23.44 O ATOM 325 CB ARG A 734 19.469 -10.652 7.213 1.00 42.35 C ATOM 326 CG ARG A 734 19.734 -10.572 8.739 1.00 44.15 C ATOM 327 CD ARG A 734 18.554 -11.089 9.564 1.00 43.14 C ATOM 328 NE ARG A 734 17.290 -10.411 9.219 1.00 54.53 N ATOM 329 CZ ARG A 734 16.066 -10.934 9.433 1.00 4.04 C ATOM 330 NH1 ARG A 734 15.939 -12.126 10.007 1.00 53.54 N ATOM 331 NH2 ARG A 734 14.988 -10.265 9.080 1.00 10.31 N ATOM 0 H ARG A 734 19.055 -11.054 4.813 1.00 1.41 H new ATOM 0 HA ARG A 734 20.577 -12.481 6.796 1.00 22.21 H new ATOM 0 HB2 ARG A 734 20.165 -9.981 6.709 1.00 42.35 H new ATOM 0 HB3 ARG A 734 18.465 -10.274 7.020 1.00 42.35 H new ATOM 0 HG2 ARG A 734 20.625 -11.152 8.981 1.00 44.15 H new ATOM 0 HG3 ARG A 734 19.942 -9.538 9.015 1.00 44.15 H new ATOM 0 HD2 ARG A 734 18.444 -12.162 9.404 1.00 43.14 H new ATOM 0 HD3 ARG A 734 18.764 -10.945 10.624 1.00 43.14 H new ATOM 0 HE ARG A 734 17.346 -9.487 8.791 1.00 54.53 H new ATOM 0 HH11 ARG A 734 16.769 -12.648 10.287 1.00 53.54 H new ATOM 0 HH12 ARG A 734 15.011 -12.519 10.167 1.00 53.54 H new ATOM 0 HH21 ARG A 734 15.077 -9.348 8.643 1.00 10.31 H new ATOM 0 HH22 ARG A 734 14.064 -10.664 9.244 1.00 10.31 H new ATOM 345 N ALA A 735 17.333 -12.897 6.618 1.00 24.53 N ATOM 346 CA ALA A 735 16.193 -13.659 7.087 1.00 52.44 C ATOM 347 C ALA A 735 16.336 -15.148 6.787 1.00 65.42 C ATOM 348 O ALA A 735 16.337 -15.983 7.703 1.00 72.31 O ATOM 349 CB ALA A 735 14.911 -13.104 6.473 1.00 14.13 C ATOM 0 H ALA A 735 17.111 -12.248 5.863 1.00 24.53 H new ATOM 0 HA ALA A 735 16.146 -13.557 8.171 1.00 52.44 H new ATOM 0 HB1 ALA A 735 14.058 -13.681 6.829 1.00 14.13 H new ATOM 0 HB2 ALA A 735 14.790 -12.060 6.764 1.00 14.13 H new ATOM 0 HB3 ALA A 735 14.968 -13.174 5.387 1.00 14.13 H new ATOM 355 N ARG A 736 16.476 -15.477 5.520 1.00 55.21 N ATOM 356 CA ARG A 736 16.561 -16.873 5.081 1.00 33.24 C ATOM 357 C ARG A 736 17.882 -17.513 5.542 1.00 64.12 C ATOM 358 O ARG A 736 18.029 -18.732 5.535 1.00 32.35 O ATOM 359 CB ARG A 736 16.422 -16.961 3.544 1.00 55.31 C ATOM 360 CG ARG A 736 16.295 -18.381 3.008 1.00 13.14 C ATOM 361 CD ARG A 736 16.170 -18.409 1.485 1.00 31.00 C ATOM 362 NE ARG A 736 17.333 -17.794 0.817 1.00 35.41 N ATOM 363 CZ ARG A 736 18.260 -18.466 0.113 1.00 23.24 C ATOM 364 NH1 ARG A 736 18.191 -19.788 0.002 1.00 60.33 N ATOM 365 NH2 ARG A 736 19.260 -17.809 -0.464 1.00 13.04 N ATOM 0 H ARG A 736 16.535 -14.797 4.762 1.00 55.21 H new ATOM 0 HA ARG A 736 15.740 -17.427 5.537 1.00 33.24 H new ATOM 0 HB2 ARG A 736 15.547 -16.389 3.236 1.00 55.31 H new ATOM 0 HB3 ARG A 736 17.290 -16.488 3.084 1.00 55.31 H new ATOM 0 HG2 ARG A 736 17.166 -18.962 3.311 1.00 13.14 H new ATOM 0 HG3 ARG A 736 15.422 -18.860 3.452 1.00 13.14 H new ATOM 0 HD2 ARG A 736 16.065 -19.441 1.150 1.00 31.00 H new ATOM 0 HD3 ARG A 736 15.263 -17.883 1.187 1.00 31.00 H new ATOM 0 HE ARG A 736 17.442 -16.783 0.895 1.00 35.41 H new ATOM 0 HH11 ARG A 736 17.432 -20.299 0.452 1.00 60.33 H new ATOM 0 HH12 ARG A 736 18.897 -20.292 -0.534 1.00 60.33 H new ATOM 0 HH21 ARG A 736 19.324 -16.795 -0.373 1.00 13.04 H new ATOM 0 HH22 ARG A 736 19.964 -18.318 -0.998 1.00 13.04 H new ATOM 379 N ALA A 737 18.823 -16.674 5.962 1.00 71.11 N ATOM 380 CA ALA A 737 20.132 -17.133 6.445 1.00 53.41 C ATOM 381 C ALA A 737 19.989 -18.058 7.618 1.00 34.35 C ATOM 382 O ALA A 737 20.751 -19.013 7.774 1.00 61.33 O ATOM 383 CB ALA A 737 20.960 -15.953 6.865 1.00 74.41 C ATOM 0 H ALA A 737 18.707 -15.661 5.980 1.00 71.11 H new ATOM 0 HA ALA A 737 20.616 -17.670 5.629 1.00 53.41 H new ATOM 0 HB1 ALA A 737 21.930 -16.298 7.223 1.00 74.41 H new ATOM 0 HB2 ALA A 737 21.103 -15.287 6.014 1.00 74.41 H new ATOM 0 HB3 ALA A 737 20.449 -15.416 7.664 1.00 74.41 H new ATOM 389 N LYS A 738 19.029 -17.787 8.420 1.00 14.22 N ATOM 390 CA LYS A 738 18.877 -18.452 9.664 1.00 63.32 C ATOM 391 C LYS A 738 17.479 -18.987 9.840 1.00 34.12 C ATOM 392 O LYS A 738 17.277 -19.999 10.482 1.00 44.12 O ATOM 393 CB LYS A 738 19.266 -17.490 10.804 1.00 11.33 C ATOM 394 CG LYS A 738 18.838 -16.027 10.561 1.00 34.35 C ATOM 395 CD LYS A 738 19.440 -15.079 11.589 1.00 42.12 C ATOM 396 CE LYS A 738 19.114 -15.504 13.002 1.00 71.12 C ATOM 397 NZ LYS A 738 19.618 -14.539 13.999 1.00 71.33 N ATOM 0 H LYS A 738 18.313 -17.086 8.230 1.00 14.22 H new ATOM 0 HA LYS A 738 19.542 -19.315 9.688 1.00 63.32 H new ATOM 0 HB2 LYS A 738 18.815 -17.841 11.732 1.00 11.33 H new ATOM 0 HB3 LYS A 738 20.347 -17.524 10.942 1.00 11.33 H new ATOM 0 HG2 LYS A 738 19.146 -15.720 9.561 1.00 34.35 H new ATOM 0 HG3 LYS A 738 17.751 -15.957 10.596 1.00 34.35 H new ATOM 0 HD2 LYS A 738 20.522 -15.043 11.461 1.00 42.12 H new ATOM 0 HD3 LYS A 738 19.065 -14.070 11.417 1.00 42.12 H new ATOM 0 HE2 LYS A 738 18.034 -15.606 13.110 1.00 71.12 H new ATOM 0 HE3 LYS A 738 19.548 -16.485 13.195 1.00 71.12 H new ATOM 0 HZ1 LYS A 738 19.373 -14.868 14.955 1.00 71.33 H new ATOM 0 HZ2 LYS A 738 20.651 -14.460 13.914 1.00 71.33 H new ATOM 0 HZ3 LYS A 738 19.185 -13.609 13.832 1.00 71.33 H new ATOM 411 N TRP A 739 16.521 -18.315 9.259 1.00 24.33 N ATOM 412 CA TRP A 739 15.145 -18.717 9.363 1.00 24.24 C ATOM 413 C TRP A 739 14.533 -18.875 7.997 1.00 12.11 C ATOM 414 O TRP A 739 13.499 -18.257 7.674 1.00 53.41 O ATOM 415 CB TRP A 739 14.368 -17.719 10.208 1.00 31.34 C ATOM 416 CG TRP A 739 14.773 -17.742 11.641 1.00 54.35 C ATOM 417 CD1 TRP A 739 15.949 -17.309 12.164 1.00 4.31 C ATOM 418 CD2 TRP A 739 14.010 -18.229 12.728 1.00 3.44 C ATOM 419 NE1 TRP A 739 15.969 -17.510 13.500 1.00 13.24 N ATOM 420 CE2 TRP A 739 14.782 -18.065 13.883 1.00 23.44 C ATOM 421 CE3 TRP A 739 12.750 -18.786 12.836 1.00 75.14 C ATOM 422 CZ2 TRP A 739 14.330 -18.441 15.139 1.00 51.20 C ATOM 423 CZ3 TRP A 739 12.296 -19.159 14.081 1.00 0.54 C ATOM 424 CH2 TRP A 739 13.084 -18.985 15.218 1.00 61.02 C ATOM 0 H TRP A 739 16.673 -17.475 8.701 1.00 24.33 H new ATOM 0 HA TRP A 739 15.098 -19.687 9.858 1.00 24.24 H new ATOM 0 HB2 TRP A 739 14.518 -16.716 9.808 1.00 31.34 H new ATOM 0 HB3 TRP A 739 13.303 -17.936 10.132 1.00 31.34 H new ATOM 0 HD1 TRP A 739 16.753 -16.867 11.594 1.00 4.31 H new ATOM 0 HE1 TRP A 739 16.745 -17.284 14.122 1.00 13.24 H new ATOM 0 HE3 TRP A 739 12.133 -18.926 11.961 1.00 75.14 H new ATOM 0 HZ2 TRP A 739 14.942 -18.308 16.019 1.00 51.20 H new ATOM 0 HZ3 TRP A 739 11.312 -19.594 14.179 1.00 0.54 H new ATOM 0 HH2 TRP A 739 12.699 -19.288 16.180 1.00 61.02 H new ATOM 435 N ASP A 740 15.177 -19.697 7.188 1.00 3.11 N ATOM 436 CA ASP A 740 14.722 -19.996 5.827 1.00 4.45 C ATOM 437 C ASP A 740 13.327 -20.605 5.824 1.00 44.41 C ATOM 438 O ASP A 740 12.512 -20.274 4.989 1.00 34.21 O ATOM 439 CB ASP A 740 15.722 -20.944 5.103 1.00 54.02 C ATOM 440 CG ASP A 740 15.826 -22.319 5.738 1.00 72.35 C ATOM 441 OD1 ASP A 740 16.599 -22.474 6.718 1.00 44.14 O ATOM 442 OD2 ASP A 740 15.145 -23.254 5.267 1.00 31.33 O ATOM 0 H ASP A 740 16.035 -20.182 7.451 1.00 3.11 H new ATOM 0 HA ASP A 740 14.679 -19.051 5.285 1.00 4.45 H new ATOM 0 HB2 ASP A 740 15.415 -21.056 4.063 1.00 54.02 H new ATOM 0 HB3 ASP A 740 16.709 -20.481 5.096 1.00 54.02 H new ATOM 447 N THR A 741 13.059 -21.468 6.776 1.00 24.35 N ATOM 448 CA THR A 741 11.784 -22.140 6.850 1.00 11.43 C ATOM 449 C THR A 741 10.694 -21.194 7.385 1.00 1.34 C ATOM 450 O THR A 741 9.506 -21.427 7.192 1.00 23.53 O ATOM 451 CB THR A 741 11.854 -23.441 7.728 1.00 42.33 C ATOM 452 OG1 THR A 741 10.683 -24.253 7.502 1.00 0.13 O ATOM 453 CG2 THR A 741 11.948 -23.097 9.212 1.00 11.31 C ATOM 0 H THR A 741 13.714 -21.722 7.516 1.00 24.35 H new ATOM 0 HA THR A 741 11.523 -22.439 5.835 1.00 11.43 H new ATOM 0 HB THR A 741 12.748 -23.993 7.439 1.00 42.33 H new ATOM 0 HG1 THR A 741 10.735 -25.063 8.052 1.00 0.13 H new ATOM 0 HG21 THR A 741 11.995 -24.016 9.796 1.00 11.31 H new ATOM 0 HG22 THR A 741 12.846 -22.506 9.392 1.00 11.31 H new ATOM 0 HG23 THR A 741 11.070 -22.523 9.509 1.00 11.31 H new ATOM 461 N ALA A 742 11.114 -20.145 8.059 1.00 54.43 N ATOM 462 CA ALA A 742 10.185 -19.233 8.685 1.00 40.12 C ATOM 463 C ALA A 742 9.757 -18.140 7.727 1.00 71.41 C ATOM 464 O ALA A 742 8.572 -17.981 7.441 1.00 51.54 O ATOM 465 CB ALA A 742 10.794 -18.632 9.936 1.00 25.54 C ATOM 0 H ALA A 742 12.097 -19.903 8.187 1.00 54.43 H new ATOM 0 HA ALA A 742 9.297 -19.800 8.965 1.00 40.12 H new ATOM 0 HB1 ALA A 742 10.081 -17.947 10.395 1.00 25.54 H new ATOM 0 HB2 ALA A 742 11.038 -19.427 10.640 1.00 25.54 H new ATOM 0 HB3 ALA A 742 11.702 -18.088 9.674 1.00 25.54 H new ATOM 471 N ASN A 743 10.721 -17.401 7.222 1.00 43.53 N ATOM 472 CA ASN A 743 10.431 -16.257 6.354 1.00 1.33 C ATOM 473 C ASN A 743 9.984 -16.718 5.003 1.00 41.43 C ATOM 474 O ASN A 743 9.120 -16.099 4.372 1.00 74.54 O ATOM 475 CB ASN A 743 11.666 -15.364 6.204 1.00 64.42 C ATOM 476 CG ASN A 743 12.163 -14.819 7.516 1.00 73.24 C ATOM 477 OD1 ASN A 743 11.741 -13.769 7.958 1.00 51.32 O ATOM 478 ND2 ASN A 743 13.072 -15.528 8.137 1.00 10.02 N ATOM 0 H ASN A 743 11.714 -17.563 7.391 1.00 43.53 H new ATOM 0 HA ASN A 743 9.630 -15.682 6.818 1.00 1.33 H new ATOM 0 HB2 ASN A 743 12.464 -15.934 5.729 1.00 64.42 H new ATOM 0 HB3 ASN A 743 11.428 -14.534 5.539 1.00 64.42 H new ATOM 0 HD21 ASN A 743 13.452 -15.204 9.026 1.00 10.02 H new ATOM 0 HD22 ASN A 743 13.400 -16.405 7.732 1.00 10.02 H new ATOM 485 N ASN A 744 10.548 -17.792 4.558 1.00 1.35 N ATOM 486 CA ASN A 744 10.219 -18.332 3.285 1.00 24.12 C ATOM 487 C ASN A 744 9.302 -19.504 3.424 1.00 43.24 C ATOM 488 O ASN A 744 9.388 -20.260 4.400 1.00 45.54 O ATOM 489 CB ASN A 744 11.474 -18.724 2.515 1.00 22.14 C ATOM 490 CG ASN A 744 12.297 -17.528 2.105 1.00 33.00 C ATOM 491 OD1 ASN A 744 13.182 -17.088 2.830 1.00 31.33 O ATOM 492 ND2 ASN A 744 12.009 -16.993 0.948 1.00 45.12 N ATOM 0 H ASN A 744 11.253 -18.321 5.071 1.00 1.35 H new ATOM 0 HA ASN A 744 9.702 -17.557 2.719 1.00 24.12 H new ATOM 0 HB2 ASN A 744 12.083 -19.386 3.131 1.00 22.14 H new ATOM 0 HB3 ASN A 744 11.190 -19.288 1.626 1.00 22.14 H new ATOM 0 HD21 ASN A 744 12.528 -16.179 0.619 1.00 45.12 H new ATOM 0 HD22 ASN A 744 11.265 -17.389 0.374 1.00 45.12 H new ATOM 499 N PRO A 745 8.393 -19.670 2.481 1.00 43.13 N ATOM 500 CA PRO A 745 7.469 -20.787 2.477 1.00 2.15 C ATOM 501 C PRO A 745 8.182 -22.132 2.281 1.00 14.34 C ATOM 502 O PRO A 745 8.359 -22.912 3.228 1.00 41.43 O ATOM 503 CB PRO A 745 6.546 -20.483 1.277 1.00 52.11 C ATOM 504 CG PRO A 745 7.345 -19.567 0.412 1.00 10.24 C ATOM 505 CD PRO A 745 8.175 -18.758 1.336 1.00 35.35 C ATOM 0 HA PRO A 745 6.939 -20.883 3.425 1.00 2.15 H new ATOM 0 HB2 PRO A 745 6.274 -21.395 0.745 1.00 52.11 H new ATOM 0 HB3 PRO A 745 5.617 -20.013 1.600 1.00 52.11 H new ATOM 0 HG2 PRO A 745 7.969 -20.130 -0.282 1.00 10.24 H new ATOM 0 HG3 PRO A 745 6.695 -18.930 -0.188 1.00 10.24 H new ATOM 0 HD2 PRO A 745 9.116 -18.459 0.875 1.00 35.35 H new ATOM 0 HD3 PRO A 745 7.665 -17.844 1.640 1.00 35.35 H new ATOM 513 N LEU A 746 8.586 -22.378 1.087 1.00 53.31 N ATOM 514 CA LEU A 746 9.161 -23.625 0.724 1.00 73.13 C ATOM 515 C LEU A 746 10.683 -23.577 0.797 1.00 11.30 C ATOM 516 O LEU A 746 11.324 -24.512 1.293 1.00 31.44 O ATOM 517 CB LEU A 746 8.694 -23.981 -0.679 1.00 55.52 C ATOM 518 CG LEU A 746 9.328 -25.195 -1.342 1.00 74.20 C ATOM 519 CD1 LEU A 746 9.055 -26.453 -0.538 1.00 21.34 C ATOM 520 CD2 LEU A 746 8.807 -25.342 -2.753 1.00 61.21 C ATOM 0 H LEU A 746 8.526 -21.708 0.321 1.00 53.31 H new ATOM 0 HA LEU A 746 8.836 -24.392 1.427 1.00 73.13 H new ATOM 0 HB2 LEU A 746 7.616 -24.141 -0.645 1.00 55.52 H new ATOM 0 HB3 LEU A 746 8.868 -23.118 -1.321 1.00 55.52 H new ATOM 0 HG LEU A 746 10.407 -25.048 -1.378 1.00 74.20 H new ATOM 0 HD11 LEU A 746 9.518 -27.308 -1.031 1.00 21.34 H new ATOM 0 HD12 LEU A 746 9.472 -26.342 0.463 1.00 21.34 H new ATOM 0 HD13 LEU A 746 7.979 -26.614 -0.468 1.00 21.34 H new ATOM 0 HD21 LEU A 746 9.265 -26.213 -3.221 1.00 61.21 H new ATOM 0 HD22 LEU A 746 7.725 -25.470 -2.730 1.00 61.21 H new ATOM 0 HD23 LEU A 746 9.055 -24.449 -3.327 1.00 61.21 H new ATOM 556 N LYS A 748 12.483 -20.575 -1.278 1.00 34.10 N ATOM 557 CA LYS A 748 12.658 -19.342 -1.824 1.00 71.50 C ATOM 558 C LYS A 748 11.322 -18.650 -1.882 1.00 70.05 C ATOM 559 O LYS A 748 10.353 -19.110 -1.267 1.00 53.25 O ATOM 560 CB LYS A 748 13.187 -19.538 -3.208 1.00 13.42 C ATOM 561 CG LYS A 748 14.199 -18.541 -3.631 1.00 10.32 C ATOM 562 CD LYS A 748 15.424 -18.577 -2.727 1.00 63.12 C ATOM 563 CE LYS A 748 16.569 -17.751 -3.297 1.00 64.44 C ATOM 564 NZ LYS A 748 16.184 -16.347 -3.536 1.00 33.11 N ATOM 0 HA LYS A 748 13.349 -18.738 -1.236 1.00 71.50 H new ATOM 0 HB2 LYS A 748 13.626 -20.533 -3.277 1.00 13.42 H new ATOM 0 HB3 LYS A 748 12.353 -19.509 -3.909 1.00 13.42 H new ATOM 0 HG2 LYS A 748 14.498 -18.738 -4.660 1.00 10.32 H new ATOM 0 HG3 LYS A 748 13.760 -17.544 -3.612 1.00 10.32 H new ATOM 0 HD2 LYS A 748 15.159 -18.199 -1.740 1.00 63.12 H new ATOM 0 HD3 LYS A 748 15.750 -19.609 -2.596 1.00 63.12 H new ATOM 0 HE2 LYS A 748 17.413 -17.781 -2.608 1.00 64.44 H new ATOM 0 HE3 LYS A 748 16.905 -18.197 -4.233 1.00 64.44 H new ATOM 0 HZ1 LYS A 748 17.021 -15.802 -3.827 1.00 33.11 H new ATOM 0 HZ2 LYS A 748 15.466 -16.307 -4.288 1.00 33.11 H new ATOM 0 HZ3 LYS A 748 15.793 -15.941 -2.662 1.00 33.11 H new ATOM 578 N GLU A 749 11.258 -17.573 -2.596 1.00 13.43 N ATOM 579 CA GLU A 749 10.005 -16.869 -2.780 1.00 74.42 C ATOM 580 C GLU A 749 9.105 -17.661 -3.716 1.00 64.45 C ATOM 581 O GLU A 749 7.941 -17.908 -3.422 1.00 23.32 O ATOM 582 CB GLU A 749 10.228 -15.435 -3.301 1.00 23.54 C ATOM 583 CG GLU A 749 10.997 -15.335 -4.598 1.00 24.34 C ATOM 584 CD GLU A 749 11.030 -13.936 -5.127 1.00 11.04 C ATOM 585 OE1 GLU A 749 9.966 -13.408 -5.472 1.00 14.54 O ATOM 586 OE2 GLU A 749 12.124 -13.352 -5.199 1.00 54.32 O ATOM 0 H GLU A 749 12.057 -17.150 -3.069 1.00 13.43 H new ATOM 0 HA GLU A 749 9.515 -16.779 -1.811 1.00 74.42 H new ATOM 0 HB2 GLU A 749 9.257 -14.959 -3.435 1.00 23.54 H new ATOM 0 HB3 GLU A 749 10.759 -14.866 -2.537 1.00 23.54 H new ATOM 0 HG2 GLU A 749 12.017 -15.687 -4.442 1.00 24.34 H new ATOM 0 HG3 GLU A 749 10.543 -15.992 -5.340 1.00 24.34 H new