USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 216 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 1 ARG N :NH3+ 169:sc= -0.149 (180deg=-0.524) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 154:sc= -0.0529 (180deg=-0.418) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -4.1! C(o=-4.1!,f=-9.5!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -10.363 5.323 3.363 1.00 0.00 N ATOM 2 CA ARG A 1 -9.128 4.496 3.323 1.00 0.00 C ATOM 3 C ARG A 1 -9.458 3.009 3.415 1.00 0.00 C ATOM 4 O ARG A 1 -9.022 2.319 4.337 1.00 0.00 O ATOM 5 CB ARG A 1 -8.226 4.913 4.487 1.00 0.00 C ATOM 6 CG ARG A 1 -8.937 4.932 5.830 1.00 0.00 C ATOM 7 CD ARG A 1 -8.022 5.427 6.939 1.00 0.00 C ATOM 8 NE ARG A 1 -8.634 5.283 8.258 1.00 0.00 N ATOM 9 CZ ARG A 1 -7.953 5.343 9.400 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.642 5.543 9.390 1.00 0.00 N ATOM 11 NH2 ARG A 1 -8.587 5.203 10.557 1.00 0.00 N ATOM 0 H1 ARG A 1 -10.107 6.323 3.487 1.00 0.00 H new ATOM 0 H2 ARG A 1 -10.887 5.207 2.472 1.00 0.00 H new ATOM 0 H3 ARG A 1 -10.960 5.018 4.158 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.616 4.659 2.375 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -7.379 4.229 4.543 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.821 5.905 4.285 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -9.816 5.574 5.768 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -9.291 3.929 6.070 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -7.085 4.871 6.911 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -7.776 6.475 6.766 1.00 0.00 H new ATOM 0 HE ARG A 1 -9.641 5.128 8.306 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.149 5.652 8.503 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.126 5.588 10.269 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -9.595 5.050 10.571 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -8.066 5.249 11.433 1.00 0.00 H new ATOM 27 N VAL A 2 -10.233 2.521 2.452 1.00 0.00 N ATOM 28 CA VAL A 2 -10.623 1.117 2.423 1.00 0.00 C ATOM 29 C VAL A 2 -9.940 0.377 1.277 1.00 0.00 C ATOM 30 O VAL A 2 -10.396 0.428 0.134 1.00 0.00 O ATOM 31 CB VAL A 2 -12.149 0.962 2.279 1.00 0.00 C ATOM 32 CG1 VAL A 2 -12.559 -0.491 2.463 1.00 0.00 C ATOM 33 CG2 VAL A 2 -12.873 1.858 3.273 1.00 0.00 C ATOM 0 H VAL A 2 -10.603 3.078 1.682 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.307 0.683 3.371 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.433 1.270 1.273 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -13.640 -0.580 2.358 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -12.069 -1.106 1.708 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -12.262 -0.830 3.455 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.950 1.735 3.156 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.584 1.584 4.288 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.604 2.898 3.088 1.00 0.00 H new ATOM 43 N CYS A 3 -8.846 -0.310 1.589 1.00 0.00 N ATOM 44 CA CYS A 3 -8.103 -1.061 0.582 1.00 0.00 C ATOM 45 C CYS A 3 -7.971 -2.530 0.987 1.00 0.00 C ATOM 46 O CYS A 3 -7.571 -2.836 2.110 1.00 0.00 O ATOM 47 CB CYS A 3 -6.715 -0.445 0.374 1.00 0.00 C ATOM 48 SG CYS A 3 -5.544 -0.745 1.741 1.00 0.00 S ATOM 0 H CYS A 3 -8.454 -0.363 2.529 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.656 -1.011 -0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.289 -0.843 -0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.825 0.631 0.236 1.00 0.00 H new ATOM 53 N PRO A 4 -8.304 -3.465 0.076 1.00 0.00 N ATOM 54 CA PRO A 4 -8.216 -4.902 0.353 1.00 0.00 C ATOM 55 C PRO A 4 -6.881 -5.295 0.974 1.00 0.00 C ATOM 56 O PRO A 4 -5.877 -4.605 0.800 1.00 0.00 O ATOM 57 CB PRO A 4 -8.360 -5.531 -1.032 1.00 0.00 C ATOM 58 CG PRO A 4 -9.184 -4.557 -1.799 1.00 0.00 C ATOM 59 CD PRO A 4 -8.791 -3.196 -1.293 1.00 0.00 C ATOM 0 HA PRO A 4 -8.969 -5.226 1.071 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.388 -5.685 -1.501 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.846 -6.505 -0.977 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.997 -4.645 -2.869 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -10.248 -4.739 -1.645 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -8.016 -2.745 -1.913 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -9.637 -2.509 -1.290 1.00 0.00 H new ATOM 67 N ARG A 5 -6.875 -6.410 1.698 1.00 0.00 N ATOM 68 CA ARG A 5 -5.657 -6.890 2.338 1.00 0.00 C ATOM 69 C ARG A 5 -4.785 -7.645 1.340 1.00 0.00 C ATOM 70 O ARG A 5 -4.773 -8.874 1.310 1.00 0.00 O ATOM 71 CB ARG A 5 -5.995 -7.792 3.529 1.00 0.00 C ATOM 72 CG ARG A 5 -6.803 -9.027 3.160 1.00 0.00 C ATOM 73 CD ARG A 5 -7.525 -9.602 4.368 1.00 0.00 C ATOM 74 NE ARG A 5 -8.897 -9.996 4.050 1.00 0.00 N ATOM 75 CZ ARG A 5 -9.919 -9.146 3.997 1.00 0.00 C ATOM 76 NH1 ARG A 5 -9.732 -7.854 4.235 1.00 0.00 N ATOM 77 NH2 ARG A 5 -11.135 -9.590 3.704 1.00 0.00 N ATOM 0 H ARG A 5 -7.696 -6.995 1.855 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.101 -6.025 2.700 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.068 -8.107 4.008 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.553 -7.212 4.264 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.529 -8.771 2.389 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.141 -9.783 2.736 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.976 -10.467 4.740 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.536 -8.863 5.169 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.081 -10.981 3.857 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.800 -7.507 4.460 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.520 -7.208 4.193 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.285 -10.582 3.520 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.919 -8.939 3.663 1.00 0.00 H new ATOM 91 N ILE A 6 -4.055 -6.894 0.521 1.00 0.00 N ATOM 92 CA ILE A 6 -3.178 -7.486 -0.482 1.00 0.00 C ATOM 93 C ILE A 6 -1.782 -6.877 -0.417 1.00 0.00 C ATOM 94 O ILE A 6 -1.615 -5.664 -0.555 1.00 0.00 O ATOM 95 CB ILE A 6 -3.743 -7.299 -1.903 1.00 0.00 C ATOM 96 CG1 ILE A 6 -5.214 -7.712 -1.948 1.00 0.00 C ATOM 97 CG2 ILE A 6 -2.929 -8.101 -2.908 1.00 0.00 C ATOM 98 CD1 ILE A 6 -5.437 -9.185 -1.684 1.00 0.00 C ATOM 0 H ILE A 6 -4.054 -5.874 0.533 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.118 -8.552 -0.261 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.673 -6.244 -2.170 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.769 -7.131 -1.211 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.624 -7.460 -2.926 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.341 -7.958 -3.907 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.893 -7.762 -2.891 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.969 -9.159 -2.647 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.503 -9.406 -1.732 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.911 -9.773 -2.436 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.058 -9.439 -0.694 1.00 0.00 H new ATOM 110 N LEU A 7 -0.782 -7.725 -0.206 1.00 0.00 N ATOM 111 CA LEU A 7 0.602 -7.271 -0.121 1.00 0.00 C ATOM 112 C LEU A 7 1.016 -6.541 -1.396 1.00 0.00 C ATOM 113 O LEU A 7 0.658 -6.949 -2.500 1.00 0.00 O ATOM 114 CB LEU A 7 1.535 -8.458 0.123 1.00 0.00 C ATOM 115 CG LEU A 7 1.253 -9.250 1.401 1.00 0.00 C ATOM 116 CD1 LEU A 7 2.055 -10.543 1.414 1.00 0.00 C ATOM 117 CD2 LEU A 7 1.569 -8.409 2.630 1.00 0.00 C ATOM 0 H LEU A 7 -0.903 -8.731 -0.091 1.00 0.00 H new ATOM 0 HA LEU A 7 0.679 -6.577 0.716 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.467 -9.135 -0.728 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.561 -8.093 0.159 1.00 0.00 H new ATOM 0 HG LEU A 7 0.193 -9.504 1.424 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.842 -11.094 2.330 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.779 -11.151 0.553 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.119 -10.312 1.369 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.363 -8.988 3.530 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.621 -8.124 2.615 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.950 -7.512 2.626 1.00 0.00 H new ATOM 129 N LEU A 8 1.773 -5.461 -1.234 1.00 0.00 N ATOM 130 CA LEU A 8 2.234 -4.677 -2.375 1.00 0.00 C ATOM 131 C LEU A 8 3.369 -3.745 -1.966 1.00 0.00 C ATOM 132 O LEU A 8 3.190 -2.874 -1.114 1.00 0.00 O ATOM 133 CB LEU A 8 1.078 -3.867 -2.967 1.00 0.00 C ATOM 134 CG LEU A 8 1.050 -3.802 -4.497 1.00 0.00 C ATOM 135 CD1 LEU A 8 0.050 -4.801 -5.056 1.00 0.00 C ATOM 136 CD2 LEU A 8 0.717 -2.394 -4.965 1.00 0.00 C ATOM 0 H LEU A 8 2.080 -5.109 -0.327 1.00 0.00 H new ATOM 0 HA LEU A 8 2.607 -5.366 -3.133 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.138 -4.296 -2.619 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.129 -2.851 -2.576 1.00 0.00 H new ATOM 0 HG LEU A 8 2.040 -4.063 -4.870 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.044 -4.740 -6.144 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.333 -5.808 -4.750 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.945 -4.572 -4.675 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.702 -2.367 -6.055 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.261 -2.105 -4.581 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.472 -1.700 -4.595 1.00 0.00 H new ATOM 148 N GLU A 9 4.535 -3.937 -2.578 1.00 0.00 N ATOM 149 CA GLU A 9 5.704 -3.118 -2.275 1.00 0.00 C ATOM 150 C GLU A 9 5.900 -2.028 -3.324 1.00 0.00 C ATOM 151 O GLU A 9 5.876 -2.298 -4.524 1.00 0.00 O ATOM 152 CB GLU A 9 6.956 -3.994 -2.199 1.00 0.00 C ATOM 153 CG GLU A 9 7.204 -4.812 -3.456 1.00 0.00 C ATOM 154 CD GLU A 9 8.661 -4.815 -3.872 1.00 0.00 C ATOM 155 OE1 GLU A 9 9.184 -3.732 -4.210 1.00 0.00 O ATOM 156 OE2 GLU A 9 9.281 -5.899 -3.861 1.00 0.00 O ATOM 0 H GLU A 9 4.695 -4.653 -3.287 1.00 0.00 H new ATOM 0 HA GLU A 9 5.538 -2.639 -1.310 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.822 -3.360 -2.012 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.866 -4.669 -1.348 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.876 -5.838 -3.288 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.599 -4.413 -4.270 1.00 0.00 H new ATOM 163 N CYS A 10 6.086 -0.795 -2.863 1.00 0.00 N ATOM 164 CA CYS A 10 6.278 0.335 -3.765 1.00 0.00 C ATOM 165 C CYS A 10 7.075 1.446 -3.088 1.00 0.00 C ATOM 166 O CYS A 10 7.208 1.473 -1.864 1.00 0.00 O ATOM 167 CB CYS A 10 4.924 0.877 -4.239 1.00 0.00 C ATOM 168 SG CYS A 10 3.479 0.048 -3.497 1.00 0.00 S ATOM 0 H CYS A 10 6.108 -0.553 -1.872 1.00 0.00 H new ATOM 0 HA CYS A 10 6.842 -0.017 -4.629 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.873 1.942 -4.012 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.867 0.779 -5.323 1.00 0.00 H new ATOM 173 N LYS A 11 7.601 2.363 -3.893 1.00 0.00 N ATOM 174 CA LYS A 11 8.383 3.480 -3.376 1.00 0.00 C ATOM 175 C LYS A 11 7.470 4.623 -2.944 1.00 0.00 C ATOM 176 O LYS A 11 7.380 4.944 -1.759 1.00 0.00 O ATOM 177 CB LYS A 11 9.371 3.972 -4.435 1.00 0.00 C ATOM 178 CG LYS A 11 10.703 3.238 -4.410 1.00 0.00 C ATOM 179 CD LYS A 11 11.101 2.753 -5.794 1.00 0.00 C ATOM 180 CE LYS A 11 10.394 1.455 -6.154 1.00 0.00 C ATOM 181 NZ LYS A 11 11.273 0.270 -5.949 1.00 0.00 N ATOM 0 H LYS A 11 7.500 2.354 -4.908 1.00 0.00 H new ATOM 0 HA LYS A 11 8.940 3.132 -2.506 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.921 3.858 -5.421 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.549 5.037 -4.287 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.476 3.900 -4.019 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.638 2.388 -3.731 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.859 3.517 -6.532 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.180 2.604 -5.832 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.495 1.350 -5.546 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.072 1.493 -7.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.755 -0.595 -6.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.119 0.357 -6.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.560 0.219 -4.951 1.00 0.00 H new ATOM 195 N LYS A 12 6.793 5.230 -3.913 1.00 0.00 N ATOM 196 CA LYS A 12 5.882 6.333 -3.634 1.00 0.00 C ATOM 197 C LYS A 12 4.537 5.807 -3.145 1.00 0.00 C ATOM 198 O LYS A 12 3.973 4.885 -3.733 1.00 0.00 O ATOM 199 CB LYS A 12 5.685 7.192 -4.885 1.00 0.00 C ATOM 200 CG LYS A 12 4.785 8.397 -4.660 1.00 0.00 C ATOM 201 CD LYS A 12 5.568 9.702 -4.709 1.00 0.00 C ATOM 202 CE LYS A 12 5.327 10.545 -3.467 1.00 0.00 C ATOM 203 NZ LYS A 12 5.747 9.838 -2.226 1.00 0.00 N ATOM 0 H LYS A 12 6.858 4.976 -4.899 1.00 0.00 H new ATOM 0 HA LYS A 12 6.322 6.949 -2.850 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.658 7.536 -5.236 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.260 6.575 -5.677 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.003 8.413 -5.419 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.290 8.306 -3.693 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.632 9.485 -4.802 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.279 10.267 -5.595 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.875 11.483 -3.553 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.269 10.799 -3.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.988 10.536 -1.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.968 9.237 -1.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.578 9.247 -2.428 1.00 0.00 H new ATOM 217 N ASP A 13 4.032 6.390 -2.062 1.00 0.00 N ATOM 218 CA ASP A 13 2.758 5.966 -1.496 1.00 0.00 C ATOM 219 C ASP A 13 1.645 6.023 -2.532 1.00 0.00 C ATOM 220 O ASP A 13 0.743 5.185 -2.533 1.00 0.00 O ATOM 221 CB ASP A 13 2.391 6.819 -0.279 1.00 0.00 C ATOM 222 CG ASP A 13 3.512 6.892 0.737 1.00 0.00 C ATOM 223 OD1 ASP A 13 4.655 7.203 0.340 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.249 6.638 1.931 1.00 0.00 O ATOM 0 H ASP A 13 4.484 7.155 -1.561 1.00 0.00 H new ATOM 0 HA ASP A 13 2.871 4.930 -1.175 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.137 7.827 -0.609 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.501 6.405 0.196 1.00 0.00 H new ATOM 229 N SER A 14 1.721 7.006 -3.418 1.00 0.00 N ATOM 230 CA SER A 14 0.728 7.170 -4.472 1.00 0.00 C ATOM 231 C SER A 14 0.586 5.887 -5.288 1.00 0.00 C ATOM 232 O SER A 14 -0.500 5.559 -5.767 1.00 0.00 O ATOM 233 CB SER A 14 1.112 8.332 -5.389 1.00 0.00 C ATOM 234 OG SER A 14 0.019 8.725 -6.201 1.00 0.00 O ATOM 0 H SER A 14 2.463 7.705 -3.428 1.00 0.00 H new ATOM 0 HA SER A 14 -0.231 7.390 -4.003 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.445 9.178 -4.788 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.951 8.039 -6.020 1.00 0.00 H new ATOM 0 HG SER A 14 0.290 9.470 -6.777 1.00 0.00 H new ATOM 239 N ASP A 15 1.697 5.172 -5.450 1.00 0.00 N ATOM 240 CA ASP A 15 1.711 3.931 -6.216 1.00 0.00 C ATOM 241 C ASP A 15 0.613 2.974 -5.759 1.00 0.00 C ATOM 242 O ASP A 15 0.057 2.226 -6.563 1.00 0.00 O ATOM 243 CB ASP A 15 3.076 3.251 -6.094 1.00 0.00 C ATOM 244 CG ASP A 15 3.520 2.608 -7.392 1.00 0.00 C ATOM 245 OD1 ASP A 15 2.649 2.117 -8.140 1.00 0.00 O ATOM 246 OD2 ASP A 15 4.740 2.594 -7.662 1.00 0.00 O ATOM 0 H ASP A 15 2.602 5.433 -5.059 1.00 0.00 H new ATOM 0 HA ASP A 15 1.523 4.185 -7.259 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.818 3.986 -5.784 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.032 2.492 -5.312 1.00 0.00 H new ATOM 251 N CYS A 16 0.319 2.984 -4.461 1.00 0.00 N ATOM 252 CA CYS A 16 -0.700 2.099 -3.902 1.00 0.00 C ATOM 253 C CYS A 16 -1.985 2.147 -4.717 1.00 0.00 C ATOM 254 O CYS A 16 -2.127 2.960 -5.631 1.00 0.00 O ATOM 255 CB CYS A 16 -0.985 2.452 -2.437 1.00 0.00 C ATOM 256 SG CYS A 16 -1.509 1.038 -1.406 1.00 0.00 S ATOM 0 H CYS A 16 0.770 3.593 -3.778 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.310 1.082 -3.946 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.088 2.891 -2.001 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.761 3.216 -2.405 1.00 0.00 H new ATOM 261 N LEU A 17 -2.909 1.262 -4.381 1.00 0.00 N ATOM 262 CA LEU A 17 -4.187 1.182 -5.080 1.00 0.00 C ATOM 263 C LEU A 17 -5.331 1.648 -4.189 1.00 0.00 C ATOM 264 O LEU A 17 -5.150 1.864 -2.991 1.00 0.00 O ATOM 265 CB LEU A 17 -4.443 -0.250 -5.551 1.00 0.00 C ATOM 266 CG LEU A 17 -4.538 -1.290 -4.434 1.00 0.00 C ATOM 267 CD1 LEU A 17 -5.974 -1.421 -3.946 1.00 0.00 C ATOM 268 CD2 LEU A 17 -4.012 -2.635 -4.912 1.00 0.00 C ATOM 0 H LEU A 17 -2.800 0.585 -3.626 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.138 1.842 -5.946 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.370 -0.268 -6.124 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.643 -0.541 -6.231 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.921 -0.956 -3.600 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.022 -2.166 -3.151 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.318 -0.460 -3.564 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.612 -1.732 -4.773 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.087 -3.363 -4.104 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.602 -2.975 -5.763 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.969 -2.532 -5.212 1.00 0.00 H new ATOM 280 N ALA A 18 -6.511 1.801 -4.784 1.00 0.00 N ATOM 281 CA ALA A 18 -7.686 2.243 -4.044 1.00 0.00 C ATOM 282 C ALA A 18 -7.382 3.519 -3.253 1.00 0.00 C ATOM 283 O ALA A 18 -6.932 4.511 -3.825 1.00 0.00 O ATOM 284 CB ALA A 18 -8.180 1.124 -3.136 1.00 0.00 C ATOM 0 H ALA A 18 -6.677 1.625 -5.775 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.481 2.482 -4.750 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.058 1.462 -2.586 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.442 0.255 -3.739 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.394 0.853 -2.432 1.00 0.00 H new ATOM 290 N GLU A 19 -7.620 3.497 -1.942 1.00 0.00 N ATOM 291 CA GLU A 19 -7.357 4.658 -1.104 1.00 0.00 C ATOM 292 C GLU A 19 -6.418 4.295 0.044 1.00 0.00 C ATOM 293 O GLU A 19 -6.726 4.536 1.210 1.00 0.00 O ATOM 294 CB GLU A 19 -8.668 5.224 -0.553 1.00 0.00 C ATOM 295 CG GLU A 19 -8.666 6.737 -0.414 1.00 0.00 C ATOM 296 CD GLU A 19 -9.244 7.202 0.908 1.00 0.00 C ATOM 297 OE1 GLU A 19 -8.537 7.105 1.933 1.00 0.00 O ATOM 298 OE2 GLU A 19 -10.404 7.664 0.919 1.00 0.00 O ATOM 0 H GLU A 19 -7.993 2.690 -1.442 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.874 5.419 -1.717 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.486 4.929 -1.210 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.865 4.778 0.422 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.645 7.106 -0.509 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.240 7.174 -1.231 1.00 0.00 H new ATOM 305 N CYS A 20 -5.267 3.721 -0.295 1.00 0.00 N ATOM 306 CA CYS A 20 -4.287 3.334 0.706 1.00 0.00 C ATOM 307 C CYS A 20 -2.929 3.932 0.367 1.00 0.00 C ATOM 308 O CYS A 20 -2.826 4.792 -0.509 1.00 0.00 O ATOM 309 CB CYS A 20 -4.194 1.809 0.803 1.00 0.00 C ATOM 310 SG CYS A 20 -4.961 1.116 2.304 1.00 0.00 S ATOM 0 H CYS A 20 -4.993 3.515 -1.256 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.605 3.719 1.675 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.671 1.369 -0.073 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.144 1.516 0.775 1.00 0.00 H new ATOM 315 N VAL A 21 -1.889 3.484 1.057 1.00 0.00 N ATOM 316 CA VAL A 21 -0.553 3.998 0.809 1.00 0.00 C ATOM 317 C VAL A 21 0.470 2.878 0.655 1.00 0.00 C ATOM 318 O VAL A 21 0.263 1.753 1.111 1.00 0.00 O ATOM 319 CB VAL A 21 -0.098 4.955 1.931 1.00 0.00 C ATOM 320 CG1 VAL A 21 -1.104 6.080 2.111 1.00 0.00 C ATOM 321 CG2 VAL A 21 0.103 4.199 3.237 1.00 0.00 C ATOM 0 H VAL A 21 -1.945 2.773 1.786 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.607 4.550 -0.130 1.00 0.00 H new ATOM 0 HB VAL A 21 0.858 5.391 1.642 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.767 6.745 2.906 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.192 6.642 1.181 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.075 5.661 2.375 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.424 4.893 4.014 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.835 3.730 3.534 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.865 3.431 3.100 1.00 0.00 H new ATOM 331 N CYS A 22 1.576 3.216 0.010 1.00 0.00 N ATOM 332 CA CYS A 22 2.670 2.278 -0.224 1.00 0.00 C ATOM 333 C CYS A 22 3.776 2.499 0.804 1.00 0.00 C ATOM 334 O CYS A 22 4.148 3.637 1.092 1.00 0.00 O ATOM 335 CB CYS A 22 3.226 2.453 -1.645 1.00 0.00 C ATOM 336 SG CYS A 22 2.278 1.578 -2.928 1.00 0.00 S ATOM 0 H CYS A 22 1.743 4.149 -0.367 1.00 0.00 H new ATOM 0 HA CYS A 22 2.290 1.262 -0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.248 3.516 -1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.257 2.100 -1.666 1.00 0.00 H new ATOM 341 N LEU A 23 4.287 1.410 1.366 1.00 0.00 N ATOM 342 CA LEU A 23 5.337 1.493 2.374 1.00 0.00 C ATOM 343 C LEU A 23 6.711 1.223 1.771 1.00 0.00 C ATOM 344 O LEU A 23 6.857 0.387 0.879 1.00 0.00 O ATOM 345 CB LEU A 23 5.057 0.504 3.506 1.00 0.00 C ATOM 346 CG LEU A 23 3.624 0.524 4.042 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.229 -0.848 4.571 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.477 1.579 5.129 1.00 0.00 C ATOM 0 H LEU A 23 3.992 0.460 1.141 1.00 0.00 H new ATOM 0 HA LEU A 23 5.339 2.507 2.773 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.283 -0.502 3.153 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.740 0.714 4.329 1.00 0.00 H new ATOM 0 HG LEU A 23 2.954 0.779 3.221 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.207 -0.812 4.947 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.294 -1.581 3.767 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.903 -1.135 5.378 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.452 1.580 5.499 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.159 1.354 5.949 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.715 2.560 4.718 1.00 0.00 H new ATOM 360 N GLU A 24 7.714 1.945 2.267 1.00 0.00 N ATOM 361 CA GLU A 24 9.084 1.802 1.785 1.00 0.00 C ATOM 362 C GLU A 24 9.565 0.357 1.888 1.00 0.00 C ATOM 363 O GLU A 24 10.150 -0.178 0.946 1.00 0.00 O ATOM 364 CB GLU A 24 10.021 2.721 2.570 1.00 0.00 C ATOM 365 CG GLU A 24 9.773 2.711 4.072 1.00 0.00 C ATOM 366 CD GLU A 24 9.506 4.096 4.628 1.00 0.00 C ATOM 367 OE1 GLU A 24 10.418 4.946 4.569 1.00 0.00 O ATOM 368 OE2 GLU A 24 8.383 4.330 5.123 1.00 0.00 O ATOM 0 H GLU A 24 7.601 2.638 3.007 1.00 0.00 H new ATOM 0 HA GLU A 24 9.097 2.088 0.733 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.052 2.423 2.379 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.910 3.740 2.199 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.923 2.065 4.292 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.638 2.282 4.577 1.00 0.00 H new ATOM 375 N HIS A 25 9.323 -0.273 3.035 1.00 0.00 N ATOM 376 CA HIS A 25 9.745 -1.657 3.242 1.00 0.00 C ATOM 377 C HIS A 25 9.177 -2.560 2.152 1.00 0.00 C ATOM 378 O HIS A 25 9.745 -3.606 1.842 1.00 0.00 O ATOM 379 CB HIS A 25 9.332 -2.177 4.628 1.00 0.00 C ATOM 380 CG HIS A 25 8.129 -1.505 5.218 1.00 0.00 C ATOM 381 ND1 HIS A 25 8.200 -0.319 5.919 1.00 0.00 N ATOM 382 CD2 HIS A 25 6.824 -1.864 5.224 1.00 0.00 C ATOM 383 CE1 HIS A 25 6.993 0.019 6.332 1.00 0.00 C ATOM 384 NE2 HIS A 25 6.139 -0.901 5.923 1.00 0.00 N ATOM 0 H HIS A 25 8.841 0.148 3.829 1.00 0.00 H new ATOM 0 HA HIS A 25 10.834 -1.676 3.189 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.134 -3.246 4.555 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.172 -2.054 5.312 1.00 0.00 H new ATOM 0 HD1 HIS A 25 9.053 0.214 6.091 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.400 -2.745 4.764 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.746 0.899 6.907 1.00 0.00 H new ATOM 393 N GLY A 26 8.062 -2.139 1.565 1.00 0.00 N ATOM 394 CA GLY A 26 7.450 -2.912 0.505 1.00 0.00 C ATOM 395 C GLY A 26 6.115 -3.512 0.898 1.00 0.00 C ATOM 396 O GLY A 26 5.980 -4.732 0.979 1.00 0.00 O ATOM 0 H GLY A 26 7.573 -1.277 1.805 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.311 -2.274 -0.368 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.128 -3.713 0.210 1.00 0.00 H new ATOM 400 N TYR A 27 5.124 -2.655 1.130 1.00 0.00 N ATOM 401 CA TYR A 27 3.790 -3.112 1.508 1.00 0.00 C ATOM 402 C TYR A 27 2.772 -1.977 1.405 1.00 0.00 C ATOM 403 O TYR A 27 3.083 -0.825 1.699 1.00 0.00 O ATOM 404 CB TYR A 27 3.796 -3.671 2.931 1.00 0.00 C ATOM 405 CG TYR A 27 4.304 -5.092 3.029 1.00 0.00 C ATOM 406 CD1 TYR A 27 3.886 -6.065 2.130 1.00 0.00 C ATOM 407 CD2 TYR A 27 5.204 -5.460 4.022 1.00 0.00 C ATOM 408 CE1 TYR A 27 4.348 -7.364 2.216 1.00 0.00 C ATOM 409 CE2 TYR A 27 5.672 -6.758 4.114 1.00 0.00 C ATOM 410 CZ TYR A 27 5.241 -7.705 3.210 1.00 0.00 C ATOM 411 OH TYR A 27 5.706 -8.997 3.299 1.00 0.00 O ATOM 0 H TYR A 27 5.219 -1.642 1.063 1.00 0.00 H new ATOM 0 HA TYR A 27 3.502 -3.903 0.815 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.414 -3.030 3.560 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.783 -3.629 3.332 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.187 -5.801 1.350 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.543 -4.721 4.733 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.012 -8.108 1.509 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.372 -7.028 4.891 1.00 0.00 H new ATOM 0 HH TYR A 27 6.328 -9.070 4.053 1.00 0.00 H new ATOM 421 N CYS A 28 1.556 -2.318 0.990 1.00 0.00 N ATOM 422 CA CYS A 28 0.487 -1.330 0.852 1.00 0.00 C ATOM 423 C CYS A 28 -0.436 -1.365 2.067 1.00 0.00 C ATOM 424 O CYS A 28 -1.136 -2.352 2.299 1.00 0.00 O ATOM 425 CB CYS A 28 -0.327 -1.595 -0.419 1.00 0.00 C ATOM 426 SG CYS A 28 -0.077 -0.365 -1.741 1.00 0.00 S ATOM 0 H CYS A 28 1.285 -3.270 0.743 1.00 0.00 H new ATOM 0 HA CYS A 28 0.945 -0.343 0.783 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.068 -2.582 -0.803 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.385 -1.622 -0.159 1.00 0.00 H new ATOM 431 N GLY A 29 -0.432 -0.283 2.838 1.00 0.00 N ATOM 432 CA GLY A 29 -1.271 -0.211 4.020 1.00 0.00 C ATOM 433 C GLY A 29 -2.092 1.063 4.072 1.00 0.00 C ATOM 434 O GLY A 29 -2.867 1.231 5.038 1.00 0.00 O ATOM 435 OXT GLY A 29 -1.959 1.893 3.149 1.00 0.00 O ATOM 0 H GLY A 29 0.137 0.546 2.666 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.940 -1.072 4.040 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.645 -0.273 4.910 1.00 0.00 H new TER 439 GLY A 29