USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=4 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+ 178:sc= -0.279 (180deg=-0.281) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -4.59! C(o=-4.6!,f=-10!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -8.882 4.542 3.875 1.00 0.00 N ATOM 2 CA ARG A 1 -8.501 3.296 4.594 1.00 0.00 C ATOM 3 C ARG A 1 -9.321 2.103 4.110 1.00 0.00 C ATOM 4 O ARG A 1 -9.457 1.105 4.817 1.00 0.00 O ATOM 5 CB ARG A 1 -8.723 3.513 6.092 1.00 0.00 C ATOM 6 CG ARG A 1 -7.847 4.604 6.687 1.00 0.00 C ATOM 7 CD ARG A 1 -8.604 5.916 6.824 1.00 0.00 C ATOM 8 NE ARG A 1 -8.274 6.611 8.066 1.00 0.00 N ATOM 9 CZ ARG A 1 -8.768 6.279 9.256 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.615 5.262 9.371 1.00 0.00 N ATOM 11 NH2 ARG A 1 -8.417 6.964 10.335 1.00 0.00 N ATOM 0 H1 ARG A 1 -8.332 5.341 4.249 1.00 0.00 H new ATOM 0 H2 ARG A 1 -8.685 4.431 2.860 1.00 0.00 H new ATOM 0 H3 ARG A 1 -9.896 4.726 4.013 1.00 0.00 H new ATOM 0 HA ARG A 1 -7.452 3.075 4.394 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -9.769 3.766 6.262 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -8.531 2.578 6.618 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -7.485 4.288 7.665 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -6.971 4.753 6.056 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -8.371 6.559 5.976 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -9.676 5.721 6.791 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.626 7.398 8.018 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -9.890 4.731 8.544 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.991 5.012 10.286 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -7.768 7.746 10.254 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -8.796 6.709 11.247 1.00 0.00 H new ATOM 27 N VAL A 2 -9.865 2.211 2.901 1.00 0.00 N ATOM 28 CA VAL A 2 -10.669 1.140 2.327 1.00 0.00 C ATOM 29 C VAL A 2 -9.943 0.469 1.163 1.00 0.00 C ATOM 30 O VAL A 2 -10.326 0.631 0.004 1.00 0.00 O ATOM 31 CB VAL A 2 -12.034 1.663 1.837 1.00 0.00 C ATOM 32 CG1 VAL A 2 -12.955 1.936 3.015 1.00 0.00 C ATOM 33 CG2 VAL A 2 -11.853 2.914 0.990 1.00 0.00 C ATOM 0 H VAL A 2 -9.763 3.030 2.301 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.832 0.408 3.118 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.496 0.895 1.216 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -13.914 2.304 2.650 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -13.110 1.015 3.576 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -12.502 2.685 3.665 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.827 3.269 0.653 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.370 3.689 1.585 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.232 2.681 0.125 1.00 0.00 H new ATOM 43 N CYS A 3 -8.895 -0.283 1.479 1.00 0.00 N ATOM 44 CA CYS A 3 -8.117 -0.978 0.459 1.00 0.00 C ATOM 45 C CYS A 3 -8.014 -2.471 0.774 1.00 0.00 C ATOM 46 O CYS A 3 -7.665 -2.852 1.891 1.00 0.00 O ATOM 47 CB CYS A 3 -6.719 -0.364 0.345 1.00 0.00 C ATOM 48 SG CYS A 3 -5.611 -0.750 1.743 1.00 0.00 S ATOM 0 H CYS A 3 -8.564 -0.427 2.433 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.631 -0.864 -0.496 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.256 -0.714 -0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.816 0.718 0.262 1.00 0.00 H new ATOM 53 N PRO A 4 -8.315 -3.341 -0.209 1.00 0.00 N ATOM 54 CA PRO A 4 -8.250 -4.795 -0.022 1.00 0.00 C ATOM 55 C PRO A 4 -6.960 -5.241 0.655 1.00 0.00 C ATOM 56 O PRO A 4 -5.915 -4.607 0.503 1.00 0.00 O ATOM 57 CB PRO A 4 -8.311 -5.329 -1.452 1.00 0.00 C ATOM 58 CG PRO A 4 -9.093 -4.306 -2.197 1.00 0.00 C ATOM 59 CD PRO A 4 -8.739 -2.980 -1.576 1.00 0.00 C ATOM 0 HA PRO A 4 -9.047 -5.160 0.626 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.313 -5.451 -1.873 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.795 -6.305 -1.491 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.842 -4.319 -3.258 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -10.163 -4.500 -2.120 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.941 -2.480 -2.125 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -9.592 -2.301 -1.565 1.00 0.00 H new ATOM 67 N ARG A 5 -7.037 -6.338 1.401 1.00 0.00 N ATOM 68 CA ARG A 5 -5.872 -6.869 2.097 1.00 0.00 C ATOM 69 C ARG A 5 -4.958 -7.610 1.127 1.00 0.00 C ATOM 70 O ARG A 5 -4.977 -8.838 1.054 1.00 0.00 O ATOM 71 CB ARG A 5 -6.308 -7.809 3.223 1.00 0.00 C ATOM 72 CG ARG A 5 -6.876 -7.085 4.433 1.00 0.00 C ATOM 73 CD ARG A 5 -8.395 -7.140 4.453 1.00 0.00 C ATOM 74 NE ARG A 5 -8.963 -6.222 5.439 1.00 0.00 N ATOM 75 CZ ARG A 5 -10.203 -6.318 5.914 1.00 0.00 C ATOM 76 NH1 ARG A 5 -11.008 -7.287 5.496 1.00 0.00 N ATOM 77 NH2 ARG A 5 -10.639 -5.443 6.809 1.00 0.00 N ATOM 0 H ARG A 5 -7.893 -6.876 1.539 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.321 -6.033 2.527 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.058 -8.500 2.838 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.453 -8.408 3.537 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.483 -7.534 5.345 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.549 -6.045 4.423 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.780 -6.893 3.464 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.718 -8.157 4.676 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.375 -5.463 5.783 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.678 -7.963 4.807 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.957 -7.356 5.863 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.025 -4.696 7.134 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.589 -5.516 7.173 1.00 0.00 H new ATOM 91 N ILE A 6 -4.160 -6.852 0.382 1.00 0.00 N ATOM 92 CA ILE A 6 -3.239 -7.434 -0.587 1.00 0.00 C ATOM 93 C ILE A 6 -1.853 -6.806 -0.478 1.00 0.00 C ATOM 94 O ILE A 6 -1.688 -5.604 -0.685 1.00 0.00 O ATOM 95 CB ILE A 6 -3.759 -7.260 -2.026 1.00 0.00 C ATOM 96 CG1 ILE A 6 -5.220 -7.702 -2.121 1.00 0.00 C ATOM 97 CG2 ILE A 6 -2.896 -8.048 -3.001 1.00 0.00 C ATOM 98 CD1 ILE A 6 -5.919 -7.219 -3.373 1.00 0.00 C ATOM 0 H ILE A 6 -4.133 -5.834 0.431 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.169 -8.497 -0.359 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.701 -6.205 -2.292 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.264 -8.791 -2.087 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.760 -7.334 -1.249 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.277 -7.915 -4.014 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.868 -7.689 -2.949 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.924 -9.106 -2.739 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.951 -7.570 -3.372 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.907 -6.129 -3.399 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.404 -7.609 -4.251 1.00 0.00 H new ATOM 110 N LEU A 7 -0.861 -7.629 -0.155 1.00 0.00 N ATOM 111 CA LEU A 7 0.514 -7.156 -0.020 1.00 0.00 C ATOM 112 C LEU A 7 0.991 -6.494 -1.309 1.00 0.00 C ATOM 113 O LEU A 7 0.694 -6.966 -2.406 1.00 0.00 O ATOM 114 CB LEU A 7 1.441 -8.319 0.341 1.00 0.00 C ATOM 115 CG LEU A 7 1.138 -8.999 1.678 1.00 0.00 C ATOM 116 CD1 LEU A 7 1.806 -10.364 1.745 1.00 0.00 C ATOM 117 CD2 LEU A 7 1.593 -8.123 2.836 1.00 0.00 C ATOM 0 H LEU A 7 -0.982 -8.627 0.018 1.00 0.00 H new ATOM 0 HA LEU A 7 0.540 -6.415 0.779 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.385 -9.067 -0.450 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.467 -7.952 0.362 1.00 0.00 H new ATOM 0 HG LEU A 7 0.060 -9.140 1.757 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.580 -10.833 2.703 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.433 -10.992 0.936 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.885 -10.246 1.644 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.370 -8.622 3.779 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.667 -7.951 2.762 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.069 -7.168 2.798 1.00 0.00 H new ATOM 129 N LEU A 8 1.731 -5.398 -1.171 1.00 0.00 N ATOM 130 CA LEU A 8 2.245 -4.676 -2.330 1.00 0.00 C ATOM 131 C LEU A 8 3.376 -3.738 -1.925 1.00 0.00 C ATOM 132 O LEU A 8 3.195 -2.865 -1.076 1.00 0.00 O ATOM 133 CB LEU A 8 1.122 -3.884 -3.002 1.00 0.00 C ATOM 134 CG LEU A 8 1.182 -3.847 -4.532 1.00 0.00 C ATOM 135 CD1 LEU A 8 -0.211 -3.992 -5.127 1.00 0.00 C ATOM 136 CD2 LEU A 8 1.833 -2.557 -5.007 1.00 0.00 C ATOM 0 H LEU A 8 1.987 -4.991 -0.271 1.00 0.00 H new ATOM 0 HA LEU A 8 2.638 -5.405 -3.039 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.166 -4.312 -2.701 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.145 -2.861 -2.628 1.00 0.00 H new ATOM 0 HG LEU A 8 1.789 -4.686 -4.872 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.147 -3.963 -6.215 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.643 -4.942 -4.814 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.842 -3.174 -4.779 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.868 -2.547 -6.096 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.252 -1.705 -4.654 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.847 -2.494 -4.611 1.00 0.00 H new ATOM 148 N GLU A 9 4.544 -3.929 -2.535 1.00 0.00 N ATOM 149 CA GLU A 9 5.711 -3.105 -2.236 1.00 0.00 C ATOM 150 C GLU A 9 5.904 -2.020 -3.289 1.00 0.00 C ATOM 151 O GLU A 9 5.864 -2.292 -4.489 1.00 0.00 O ATOM 152 CB GLU A 9 6.965 -3.978 -2.154 1.00 0.00 C ATOM 153 CG GLU A 9 7.185 -4.844 -3.382 1.00 0.00 C ATOM 154 CD GLU A 9 8.537 -5.529 -3.378 1.00 0.00 C ATOM 155 OE1 GLU A 9 9.560 -4.825 -3.237 1.00 0.00 O ATOM 156 OE2 GLU A 9 8.575 -6.771 -3.516 1.00 0.00 O ATOM 0 H GLU A 9 4.706 -4.648 -3.240 1.00 0.00 H new ATOM 0 HA GLU A 9 5.543 -2.621 -1.274 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.835 -3.337 -2.011 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.894 -4.619 -1.276 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.400 -5.598 -3.435 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.097 -4.228 -4.277 1.00 0.00 H new ATOM 163 N CYS A 10 6.109 -0.788 -2.833 1.00 0.00 N ATOM 164 CA CYS A 10 6.303 0.339 -3.739 1.00 0.00 C ATOM 165 C CYS A 10 7.080 1.462 -3.058 1.00 0.00 C ATOM 166 O CYS A 10 7.175 1.509 -1.831 1.00 0.00 O ATOM 167 CB CYS A 10 4.950 0.866 -4.236 1.00 0.00 C ATOM 168 SG CYS A 10 3.501 0.030 -3.511 1.00 0.00 S ATOM 0 H CYS A 10 6.145 -0.545 -1.843 1.00 0.00 H new ATOM 0 HA CYS A 10 6.883 -0.013 -4.592 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.886 1.932 -4.016 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.909 0.761 -5.320 1.00 0.00 H new ATOM 173 N LYS A 11 7.630 2.366 -3.863 1.00 0.00 N ATOM 174 CA LYS A 11 8.396 3.493 -3.340 1.00 0.00 C ATOM 175 C LYS A 11 7.473 4.655 -2.988 1.00 0.00 C ATOM 176 O LYS A 11 7.388 5.067 -1.831 1.00 0.00 O ATOM 177 CB LYS A 11 9.441 3.946 -4.361 1.00 0.00 C ATOM 178 CG LYS A 11 10.199 2.797 -5.006 1.00 0.00 C ATOM 179 CD LYS A 11 11.446 3.287 -5.726 1.00 0.00 C ATOM 180 CE LYS A 11 12.389 2.139 -6.048 1.00 0.00 C ATOM 181 NZ LYS A 11 12.230 1.666 -7.451 1.00 0.00 N ATOM 0 H LYS A 11 7.560 2.340 -4.880 1.00 0.00 H new ATOM 0 HA LYS A 11 8.906 3.167 -2.433 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.948 4.528 -5.140 1.00 0.00 H new ATOM 0 HB3 LYS A 11 10.153 4.610 -3.870 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.480 2.071 -4.243 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.548 2.282 -5.713 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.160 3.794 -6.648 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.962 4.020 -5.106 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.419 2.459 -5.887 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.202 1.312 -5.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.891 0.883 -7.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.255 1.337 -7.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.434 2.448 -8.106 1.00 0.00 H new ATOM 195 N LYS A 12 6.779 5.178 -3.995 1.00 0.00 N ATOM 196 CA LYS A 12 5.857 6.289 -3.793 1.00 0.00 C ATOM 197 C LYS A 12 4.515 5.783 -3.274 1.00 0.00 C ATOM 198 O LYS A 12 3.926 4.866 -3.845 1.00 0.00 O ATOM 199 CB LYS A 12 5.656 7.056 -5.103 1.00 0.00 C ATOM 200 CG LYS A 12 4.809 8.309 -4.952 1.00 0.00 C ATOM 201 CD LYS A 12 5.071 9.296 -6.077 1.00 0.00 C ATOM 202 CE LYS A 12 6.474 9.878 -5.995 1.00 0.00 C ATOM 203 NZ LYS A 12 6.463 11.290 -5.523 1.00 0.00 N ATOM 0 H LYS A 12 6.838 4.849 -4.959 1.00 0.00 H new ATOM 0 HA LYS A 12 6.287 6.962 -3.051 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.631 7.333 -5.505 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.186 6.396 -5.832 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.753 8.037 -4.943 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.024 8.782 -3.994 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.939 8.798 -7.037 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.339 10.102 -6.033 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.079 9.274 -5.319 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.946 9.827 -6.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.438 11.650 -5.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.907 11.872 -6.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.036 11.336 -4.576 1.00 0.00 H new ATOM 217 N ASP A 13 4.039 6.378 -2.185 1.00 0.00 N ATOM 218 CA ASP A 13 2.770 5.973 -1.590 1.00 0.00 C ATOM 219 C ASP A 13 1.645 6.005 -2.614 1.00 0.00 C ATOM 220 O ASP A 13 0.740 5.171 -2.581 1.00 0.00 O ATOM 221 CB ASP A 13 2.420 6.859 -0.393 1.00 0.00 C ATOM 222 CG ASP A 13 3.556 6.957 0.607 1.00 0.00 C ATOM 223 OD1 ASP A 13 4.693 7.253 0.187 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.306 6.735 1.810 1.00 0.00 O ATOM 0 H ASP A 13 4.511 7.140 -1.698 1.00 0.00 H new ATOM 0 HA ASP A 13 2.885 4.947 -1.241 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.164 7.858 -0.747 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.536 6.460 0.104 1.00 0.00 H new ATOM 229 N SER A 14 1.714 6.965 -3.527 1.00 0.00 N ATOM 230 CA SER A 14 0.710 7.106 -4.573 1.00 0.00 C ATOM 231 C SER A 14 0.554 5.803 -5.354 1.00 0.00 C ATOM 232 O SER A 14 -0.539 5.469 -5.813 1.00 0.00 O ATOM 233 CB SER A 14 1.088 8.242 -5.524 1.00 0.00 C ATOM 234 OG SER A 14 0.071 8.462 -6.487 1.00 0.00 O ATOM 0 H SER A 14 2.459 7.661 -3.564 1.00 0.00 H new ATOM 0 HA SER A 14 -0.243 7.342 -4.099 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.257 9.156 -4.954 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.024 8.002 -6.028 1.00 0.00 H new ATOM 0 HG SER A 14 0.337 9.194 -7.082 1.00 0.00 H new ATOM 239 N ASP A 15 1.659 5.078 -5.511 1.00 0.00 N ATOM 240 CA ASP A 15 1.657 3.817 -6.245 1.00 0.00 C ATOM 241 C ASP A 15 0.564 2.875 -5.745 1.00 0.00 C ATOM 242 O ASP A 15 -0.006 2.109 -6.522 1.00 0.00 O ATOM 243 CB ASP A 15 3.023 3.137 -6.133 1.00 0.00 C ATOM 244 CG ASP A 15 3.466 2.512 -7.440 1.00 0.00 C ATOM 245 OD1 ASP A 15 3.310 3.164 -8.494 1.00 0.00 O ATOM 246 OD2 ASP A 15 3.969 1.368 -7.411 1.00 0.00 O ATOM 0 H ASP A 15 2.570 5.344 -5.138 1.00 0.00 H new ATOM 0 HA ASP A 15 1.451 4.045 -7.291 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.765 3.869 -5.813 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.981 2.368 -5.362 1.00 0.00 H new ATOM 251 N CYS A 16 0.289 2.921 -4.444 1.00 0.00 N ATOM 252 CA CYS A 16 -0.723 2.052 -3.846 1.00 0.00 C ATOM 253 C CYS A 16 -2.020 2.083 -4.644 1.00 0.00 C ATOM 254 O CYS A 16 -2.171 2.865 -5.583 1.00 0.00 O ATOM 255 CB CYS A 16 -0.988 2.444 -2.388 1.00 0.00 C ATOM 256 SG CYS A 16 -1.482 1.056 -1.310 1.00 0.00 S ATOM 0 H CYS A 16 0.750 3.548 -3.785 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.335 1.034 -3.867 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.088 2.903 -1.979 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.771 3.202 -2.365 1.00 0.00 H new ATOM 261 N LEU A 17 -2.946 1.215 -4.267 1.00 0.00 N ATOM 262 CA LEU A 17 -4.233 1.122 -4.948 1.00 0.00 C ATOM 263 C LEU A 17 -5.372 1.561 -4.037 1.00 0.00 C ATOM 264 O LEU A 17 -5.178 1.778 -2.842 1.00 0.00 O ATOM 265 CB LEU A 17 -4.477 -0.312 -5.425 1.00 0.00 C ATOM 266 CG LEU A 17 -4.369 -1.382 -4.335 1.00 0.00 C ATOM 267 CD1 LEU A 17 -5.561 -2.326 -4.391 1.00 0.00 C ATOM 268 CD2 LEU A 17 -3.067 -2.159 -4.476 1.00 0.00 C ATOM 0 H LEU A 17 -2.832 0.562 -3.491 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.204 1.790 -5.809 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.470 -0.367 -5.870 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.761 -0.544 -6.213 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.370 -0.884 -3.365 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.466 -3.079 -3.609 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.480 -1.760 -4.240 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.592 -2.816 -5.364 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.008 -2.915 -3.693 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.037 -2.644 -5.452 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.223 -1.475 -4.384 1.00 0.00 H new ATOM 280 N ALA A 18 -6.564 1.692 -4.614 1.00 0.00 N ATOM 281 CA ALA A 18 -7.739 2.107 -3.858 1.00 0.00 C ATOM 282 C ALA A 18 -7.447 3.380 -3.056 1.00 0.00 C ATOM 283 O ALA A 18 -7.021 4.386 -3.624 1.00 0.00 O ATOM 284 CB ALA A 18 -8.203 0.970 -2.955 1.00 0.00 C ATOM 0 H ALA A 18 -6.740 1.516 -5.603 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.545 2.340 -4.553 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.081 1.287 -2.393 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.456 0.102 -3.564 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.404 0.707 -2.262 1.00 0.00 H new ATOM 290 N GLU A 19 -7.671 3.340 -1.744 1.00 0.00 N ATOM 291 CA GLU A 19 -7.420 4.498 -0.897 1.00 0.00 C ATOM 292 C GLU A 19 -6.438 4.146 0.218 1.00 0.00 C ATOM 293 O GLU A 19 -6.736 4.315 1.401 1.00 0.00 O ATOM 294 CB GLU A 19 -8.735 5.019 -0.309 1.00 0.00 C ATOM 295 CG GLU A 19 -9.209 6.318 -0.939 1.00 0.00 C ATOM 296 CD GLU A 19 -8.850 7.534 -0.106 1.00 0.00 C ATOM 297 OE1 GLU A 19 -7.937 7.427 0.739 1.00 0.00 O ATOM 298 OE2 GLU A 19 -9.484 8.592 -0.300 1.00 0.00 O ATOM 0 H GLU A 19 -8.024 2.521 -1.249 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.976 5.284 -1.508 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.507 4.260 -0.437 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.610 5.169 0.763 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.769 6.419 -1.931 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.290 6.280 -1.073 1.00 0.00 H new ATOM 305 N CYS A 20 -5.260 3.658 -0.164 1.00 0.00 N ATOM 306 CA CYS A 20 -4.239 3.291 0.803 1.00 0.00 C ATOM 307 C CYS A 20 -2.901 3.889 0.401 1.00 0.00 C ATOM 308 O CYS A 20 -2.830 4.700 -0.522 1.00 0.00 O ATOM 309 CB CYS A 20 -4.132 1.768 0.913 1.00 0.00 C ATOM 310 SG CYS A 20 -4.971 1.071 2.373 1.00 0.00 S ATOM 0 H CYS A 20 -4.993 3.509 -1.137 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.521 3.688 1.778 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.554 1.318 0.014 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.079 1.489 0.944 1.00 0.00 H new ATOM 315 N VAL A 21 -1.841 3.496 1.092 1.00 0.00 N ATOM 316 CA VAL A 21 -0.518 4.014 0.785 1.00 0.00 C ATOM 317 C VAL A 21 0.508 2.898 0.640 1.00 0.00 C ATOM 318 O VAL A 21 0.310 1.778 1.113 1.00 0.00 O ATOM 319 CB VAL A 21 -0.039 5.012 1.860 1.00 0.00 C ATOM 320 CG1 VAL A 21 -1.043 6.143 2.020 1.00 0.00 C ATOM 321 CG2 VAL A 21 0.192 4.305 3.189 1.00 0.00 C ATOM 0 H VAL A 21 -1.871 2.827 1.861 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.605 4.534 -0.169 1.00 0.00 H new ATOM 0 HB VAL A 21 0.910 5.438 1.534 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.690 6.838 2.782 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.152 6.669 1.072 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.007 5.734 2.321 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.529 5.028 3.932 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.739 3.847 3.524 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.951 3.533 3.063 1.00 0.00 H new ATOM 331 N CYS A 22 1.609 3.230 -0.016 1.00 0.00 N ATOM 332 CA CYS A 22 2.702 2.289 -0.243 1.00 0.00 C ATOM 333 C CYS A 22 3.811 2.525 0.778 1.00 0.00 C ATOM 334 O CYS A 22 4.184 3.666 1.050 1.00 0.00 O ATOM 335 CB CYS A 22 3.251 2.444 -1.669 1.00 0.00 C ATOM 336 SG CYS A 22 2.294 1.554 -2.935 1.00 0.00 S ATOM 0 H CYS A 22 1.773 4.158 -0.407 1.00 0.00 H new ATOM 0 HA CYS A 22 2.323 1.274 -0.126 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.274 3.503 -1.925 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.281 2.088 -1.691 1.00 0.00 H new ATOM 341 N LEU A 23 4.323 1.442 1.353 1.00 0.00 N ATOM 342 CA LEU A 23 5.373 1.539 2.360 1.00 0.00 C ATOM 343 C LEU A 23 6.747 1.261 1.762 1.00 0.00 C ATOM 344 O LEU A 23 6.892 0.430 0.864 1.00 0.00 O ATOM 345 CB LEU A 23 5.093 0.567 3.506 1.00 0.00 C ATOM 346 CG LEU A 23 3.658 0.597 4.041 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.260 -0.766 4.591 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.512 1.668 5.111 1.00 0.00 C ATOM 0 H LEU A 23 4.029 0.489 1.139 1.00 0.00 H new ATOM 0 HA LEU A 23 5.375 2.559 2.744 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.318 -0.445 3.168 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.776 0.789 4.326 1.00 0.00 H new ATOM 0 HG LEU A 23 2.989 0.840 3.215 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.237 -0.723 4.966 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.325 -1.511 3.798 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.933 -1.041 5.403 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.487 1.676 5.480 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.193 1.454 5.935 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.752 2.642 4.686 1.00 0.00 H new ATOM 360 N GLU A 24 7.753 1.969 2.270 1.00 0.00 N ATOM 361 CA GLU A 24 9.125 1.820 1.796 1.00 0.00 C ATOM 362 C GLU A 24 9.601 0.374 1.905 1.00 0.00 C ATOM 363 O GLU A 24 10.159 -0.174 0.955 1.00 0.00 O ATOM 364 CB GLU A 24 10.059 2.734 2.591 1.00 0.00 C ATOM 365 CG GLU A 24 10.043 2.467 4.087 1.00 0.00 C ATOM 366 CD GLU A 24 10.755 3.544 4.880 1.00 0.00 C ATOM 367 OE1 GLU A 24 12.004 3.528 4.916 1.00 0.00 O ATOM 368 OE2 GLU A 24 10.064 4.405 5.465 1.00 0.00 O ATOM 0 H GLU A 24 7.641 2.656 3.015 1.00 0.00 H new ATOM 0 HA GLU A 24 9.145 2.105 0.744 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.076 2.612 2.219 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.777 3.772 2.412 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.010 2.393 4.428 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.514 1.504 4.285 1.00 0.00 H new ATOM 375 N HIS A 25 9.382 -0.240 3.066 1.00 0.00 N ATOM 376 CA HIS A 25 9.801 -1.626 3.279 1.00 0.00 C ATOM 377 C HIS A 25 9.248 -2.526 2.183 1.00 0.00 C ATOM 378 O HIS A 25 9.829 -3.564 1.863 1.00 0.00 O ATOM 379 CB HIS A 25 9.365 -2.145 4.658 1.00 0.00 C ATOM 380 CG HIS A 25 8.151 -1.473 5.225 1.00 0.00 C ATOM 381 ND1 HIS A 25 8.211 -0.301 5.948 1.00 0.00 N ATOM 382 CD2 HIS A 25 6.844 -1.824 5.188 1.00 0.00 C ATOM 383 CE1 HIS A 25 6.994 0.040 6.332 1.00 0.00 C ATOM 384 NE2 HIS A 25 6.145 -0.867 5.883 1.00 0.00 N ATOM 0 H HIS A 25 8.922 0.194 3.867 1.00 0.00 H new ATOM 0 HA HIS A 25 10.890 -1.647 3.242 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.170 -3.215 4.583 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.192 -2.020 5.356 1.00 0.00 H new ATOM 0 HD1 HIS A 25 9.062 0.221 6.154 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.428 -2.694 4.702 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.737 0.912 6.914 1.00 0.00 H new ATOM 393 N GLY A 26 8.130 -2.113 1.597 1.00 0.00 N ATOM 394 CA GLY A 26 7.529 -2.882 0.528 1.00 0.00 C ATOM 395 C GLY A 26 6.194 -3.490 0.910 1.00 0.00 C ATOM 396 O GLY A 26 6.058 -4.712 0.960 1.00 0.00 O ATOM 0 H GLY A 26 7.630 -1.259 1.844 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.393 -2.239 -0.342 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.213 -3.678 0.232 1.00 0.00 H new ATOM 400 N TYR A 27 5.206 -2.639 1.168 1.00 0.00 N ATOM 401 CA TYR A 27 3.871 -3.103 1.537 1.00 0.00 C ATOM 402 C TYR A 27 2.855 -1.966 1.458 1.00 0.00 C ATOM 403 O TYR A 27 3.178 -0.814 1.744 1.00 0.00 O ATOM 404 CB TYR A 27 3.878 -3.690 2.950 1.00 0.00 C ATOM 405 CG TYR A 27 4.392 -5.111 3.023 1.00 0.00 C ATOM 406 CD1 TYR A 27 3.985 -6.068 2.101 1.00 0.00 C ATOM 407 CD2 TYR A 27 5.285 -5.495 4.015 1.00 0.00 C ATOM 408 CE1 TYR A 27 4.454 -7.366 2.167 1.00 0.00 C ATOM 409 CE2 TYR A 27 5.759 -6.790 4.087 1.00 0.00 C ATOM 410 CZ TYR A 27 5.340 -7.722 3.160 1.00 0.00 C ATOM 411 OH TYR A 27 5.810 -9.014 3.228 1.00 0.00 O ATOM 0 H TYR A 27 5.304 -1.624 1.129 1.00 0.00 H new ATOM 0 HA TYR A 27 3.581 -3.879 0.829 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.493 -3.059 3.592 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.864 -3.660 3.350 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.291 -5.793 1.321 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.614 -4.768 4.743 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.127 -8.098 1.443 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.454 -7.072 4.864 1.00 0.00 H new ATOM 0 HH TYR A 27 6.427 -9.098 3.985 1.00 0.00 H new ATOM 421 N CYS A 28 1.627 -2.299 1.074 1.00 0.00 N ATOM 422 CA CYS A 28 0.562 -1.304 0.963 1.00 0.00 C ATOM 423 C CYS A 28 -0.332 -1.333 2.199 1.00 0.00 C ATOM 424 O CYS A 28 -0.991 -2.335 2.477 1.00 0.00 O ATOM 425 CB CYS A 28 -0.284 -1.559 -0.290 1.00 0.00 C ATOM 426 SG CYS A 28 -0.038 -0.341 -1.623 1.00 0.00 S ATOM 0 H CYS A 28 1.343 -3.249 0.834 1.00 0.00 H new ATOM 0 HA CYS A 28 1.026 -0.321 0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.052 -2.552 -0.674 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.337 -1.564 -0.008 1.00 0.00 H new ATOM 431 N GLY A 29 -0.350 -0.227 2.936 1.00 0.00 N ATOM 432 CA GLY A 29 -1.166 -0.146 4.132 1.00 0.00 C ATOM 433 C GLY A 29 -1.839 1.203 4.287 1.00 0.00 C ATOM 434 O GLY A 29 -2.173 1.821 3.254 1.00 0.00 O ATOM 435 OXT GLY A 29 -2.033 1.641 5.440 1.00 0.00 O ATOM 0 H GLY A 29 0.186 0.615 2.726 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.927 -0.926 4.102 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.544 -0.340 5.006 1.00 0.00 H new TER 439 GLY A 29