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+ 148:sc= -0.0717 (180deg=-0.544) USER MOD Single : A 11 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0106) 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= -4.66! C(o=-4.7!,f=-10!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -11.531 5.436 1.710 1.00 0.00 N ATOM 2 CA ARG A 1 -11.971 4.086 1.271 1.00 0.00 C ATOM 3 C ARG A 1 -11.070 2.998 1.849 1.00 0.00 C ATOM 4 O ARG A 1 -10.069 3.289 2.502 1.00 0.00 O ATOM 5 CB ARG A 1 -11.944 4.038 -0.258 1.00 0.00 C ATOM 6 CG ARG A 1 -13.120 3.291 -0.865 1.00 0.00 C ATOM 7 CD ARG A 1 -13.543 3.901 -2.190 1.00 0.00 C ATOM 8 NE ARG A 1 -14.703 3.220 -2.761 1.00 0.00 N ATOM 9 CZ ARG A 1 -15.942 3.342 -2.290 1.00 0.00 C ATOM 10 NH1 ARG A 1 -16.186 4.116 -1.241 1.00 0.00 N ATOM 11 NH2 ARG A 1 -16.939 2.687 -2.869 1.00 0.00 N ATOM 0 H1 ARG A 1 -11.741 6.129 0.964 1.00 0.00 H new ATOM 0 H2 ARG A 1 -12.036 5.700 2.580 1.00 0.00 H new ATOM 0 H3 ARG A 1 -10.507 5.425 1.894 1.00 0.00 H new ATOM 0 HA ARG A 1 -12.982 3.902 1.635 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -11.933 5.057 -0.645 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -11.017 3.564 -0.582 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -12.850 2.245 -1.014 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -13.960 3.308 -0.171 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -13.777 4.956 -2.045 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -12.712 3.852 -2.893 1.00 0.00 H new ATOM 0 HE ARG A 1 -14.554 2.615 -3.569 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -15.422 4.621 -0.791 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -17.137 4.206 -0.884 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -16.757 2.090 -3.675 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -17.888 2.781 -2.508 1.00 0.00 H new ATOM 27 N VAL A 2 -11.437 1.744 1.604 1.00 0.00 N ATOM 28 CA VAL A 2 -10.663 0.612 2.101 1.00 0.00 C ATOM 29 C VAL A 2 -9.959 -0.118 0.961 1.00 0.00 C ATOM 30 O VAL A 2 -10.534 -0.325 -0.107 1.00 0.00 O ATOM 31 CB VAL A 2 -11.558 -0.385 2.864 1.00 0.00 C ATOM 32 CG1 VAL A 2 -12.631 -0.954 1.947 1.00 0.00 C ATOM 33 CG2 VAL A 2 -10.720 -1.501 3.472 1.00 0.00 C ATOM 0 H VAL A 2 -12.264 1.486 1.065 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.915 1.014 2.784 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.053 0.150 3.675 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -13.252 -1.655 2.505 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -13.252 -0.143 1.566 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -12.159 -1.472 1.112 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.370 -2.194 4.006 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.194 -2.034 2.680 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.995 -1.075 4.166 1.00 0.00 H new ATOM 43 N CYS A 3 -8.710 -0.506 1.197 1.00 0.00 N ATOM 44 CA CYS A 3 -7.926 -1.216 0.193 1.00 0.00 C ATOM 45 C CYS A 3 -7.824 -2.702 0.537 1.00 0.00 C ATOM 46 O CYS A 3 -7.485 -3.061 1.664 1.00 0.00 O ATOM 47 CB CYS A 3 -6.527 -0.606 0.079 1.00 0.00 C ATOM 48 SG CYS A 3 -5.479 -0.856 1.550 1.00 0.00 S ATOM 0 H CYS A 3 -8.219 -0.341 2.075 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.433 -1.117 -0.767 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.025 -1.036 -0.788 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.624 0.464 -0.107 1.00 0.00 H new ATOM 53 N PRO A 4 -8.116 -3.591 -0.431 1.00 0.00 N ATOM 54 CA PRO A 4 -8.055 -5.041 -0.217 1.00 0.00 C ATOM 55 C PRO A 4 -6.807 -5.468 0.548 1.00 0.00 C ATOM 56 O PRO A 4 -5.715 -4.949 0.316 1.00 0.00 O ATOM 57 CB PRO A 4 -8.024 -5.594 -1.640 1.00 0.00 C ATOM 58 CG PRO A 4 -8.795 -4.602 -2.439 1.00 0.00 C ATOM 59 CD PRO A 4 -8.530 -3.258 -1.810 1.00 0.00 C ATOM 0 HA PRO A 4 -8.888 -5.403 0.385 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.002 -5.691 -2.006 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.477 -6.584 -1.692 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.479 -4.613 -3.482 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.860 -4.835 -2.426 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.749 -2.714 -2.342 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -9.420 -2.629 -1.820 1.00 0.00 H new ATOM 67 N ARG A 5 -6.976 -6.418 1.462 1.00 0.00 N ATOM 68 CA ARG A 5 -5.863 -6.913 2.262 1.00 0.00 C ATOM 69 C ARG A 5 -4.919 -7.758 1.412 1.00 0.00 C ATOM 70 O ARG A 5 -4.966 -8.987 1.447 1.00 0.00 O ATOM 71 CB ARG A 5 -6.383 -7.732 3.447 1.00 0.00 C ATOM 72 CG ARG A 5 -6.186 -7.047 4.791 1.00 0.00 C ATOM 73 CD ARG A 5 -7.499 -6.891 5.539 1.00 0.00 C ATOM 74 NE ARG A 5 -7.337 -6.133 6.778 1.00 0.00 N ATOM 75 CZ ARG A 5 -8.346 -5.575 7.443 1.00 0.00 C ATOM 76 NH1 ARG A 5 -9.589 -5.686 6.993 1.00 0.00 N ATOM 77 NH2 ARG A 5 -8.110 -4.903 8.562 1.00 0.00 N ATOM 0 H ARG A 5 -7.872 -6.860 1.667 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.308 -6.055 2.643 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.445 -7.932 3.302 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.876 -8.697 3.462 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.489 -7.626 5.396 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.736 -6.066 4.637 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.223 -6.388 4.898 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.905 -7.876 5.767 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.395 -6.025 7.155 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.776 -6.201 6.133 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.358 -5.256 7.507 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.156 -4.814 8.912 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.882 -4.475 9.072 1.00 0.00 H new ATOM 91 N ILE A 6 -4.062 -7.088 0.650 1.00 0.00 N ATOM 92 CA ILE A 6 -3.104 -7.772 -0.210 1.00 0.00 C ATOM 93 C ILE A 6 -1.747 -7.079 -0.178 1.00 0.00 C ATOM 94 O ILE A 6 -1.660 -5.856 -0.295 1.00 0.00 O ATOM 95 CB ILE A 6 -3.601 -7.839 -1.666 1.00 0.00 C ATOM 96 CG1 ILE A 6 -3.984 -6.443 -2.165 1.00 0.00 C ATOM 97 CG2 ILE A 6 -4.781 -8.792 -1.780 1.00 0.00 C ATOM 98 CD1 ILE A 6 -2.909 -5.785 -3.002 1.00 0.00 C ATOM 0 H ILE A 6 -4.011 -6.070 0.610 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.001 -8.786 0.175 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.793 -8.217 -2.292 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.899 -6.515 -2.754 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.206 -5.808 -1.308 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.121 -8.828 -2.815 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.475 -9.789 -1.463 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.594 -8.442 -1.143 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.249 -4.800 -3.321 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.000 -5.681 -2.410 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.703 -6.399 -3.879 1.00 0.00 H new ATOM 110 N LEU A 7 -0.689 -7.867 -0.018 1.00 0.00 N ATOM 111 CA LEU A 7 0.666 -7.329 0.030 1.00 0.00 C ATOM 112 C LEU A 7 0.992 -6.550 -1.239 1.00 0.00 C ATOM 113 O LEU A 7 0.623 -6.957 -2.341 1.00 0.00 O ATOM 114 CB LEU A 7 1.679 -8.460 0.218 1.00 0.00 C ATOM 115 CG LEU A 7 1.480 -9.310 1.475 1.00 0.00 C ATOM 116 CD1 LEU A 7 2.629 -10.293 1.638 1.00 0.00 C ATOM 117 CD2 LEU A 7 1.350 -8.425 2.707 1.00 0.00 C ATOM 0 H LEU A 7 -0.744 -8.881 0.081 1.00 0.00 H new ATOM 0 HA LEU A 7 0.726 -6.647 0.878 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.636 -9.113 -0.654 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.680 -8.029 0.245 1.00 0.00 H new ATOM 0 HG LEU A 7 0.555 -9.877 1.365 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.472 -10.890 2.536 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.672 -10.950 0.769 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.567 -9.745 1.725 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.209 -9.049 3.590 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.255 -7.829 2.824 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.492 -7.763 2.590 1.00 0.00 H new ATOM 129 N LEU A 8 1.686 -5.427 -1.079 1.00 0.00 N ATOM 130 CA LEU A 8 2.061 -4.596 -2.217 1.00 0.00 C ATOM 131 C LEU A 8 3.229 -3.684 -1.857 1.00 0.00 C ATOM 132 O LEU A 8 3.094 -2.793 -1.022 1.00 0.00 O ATOM 133 CB LEU A 8 0.864 -3.759 -2.682 1.00 0.00 C ATOM 134 CG LEU A 8 0.627 -3.753 -4.196 1.00 0.00 C ATOM 135 CD1 LEU A 8 -0.628 -4.537 -4.547 1.00 0.00 C ATOM 136 CD2 LEU A 8 0.525 -2.326 -4.716 1.00 0.00 C ATOM 0 H LEU A 8 1.999 -5.073 -0.175 1.00 0.00 H new ATOM 0 HA LEU A 8 2.372 -5.251 -3.031 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.034 -4.132 -2.190 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.007 -2.731 -2.348 1.00 0.00 H new ATOM 0 HG LEU A 8 1.478 -4.236 -4.676 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.778 -4.520 -5.627 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.518 -5.568 -4.212 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.489 -4.085 -4.054 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.357 -2.342 -5.793 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.306 -1.819 -4.226 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.452 -1.794 -4.502 1.00 0.00 H new ATOM 148 N GLU A 9 4.374 -3.919 -2.491 1.00 0.00 N ATOM 149 CA GLU A 9 5.571 -3.123 -2.233 1.00 0.00 C ATOM 150 C GLU A 9 5.766 -2.058 -3.306 1.00 0.00 C ATOM 151 O GLU A 9 5.707 -2.348 -4.501 1.00 0.00 O ATOM 152 CB GLU A 9 6.803 -4.028 -2.169 1.00 0.00 C ATOM 153 CG GLU A 9 7.099 -4.744 -3.478 1.00 0.00 C ATOM 154 CD GLU A 9 7.611 -6.156 -3.268 1.00 0.00 C ATOM 155 OE1 GLU A 9 7.262 -6.766 -2.235 1.00 0.00 O ATOM 156 OE2 GLU A 9 8.359 -6.650 -4.136 1.00 0.00 O ATOM 0 H GLU A 9 4.499 -4.654 -3.187 1.00 0.00 H new ATOM 0 HA GLU A 9 5.441 -2.622 -1.274 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.669 -3.429 -1.888 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.659 -4.769 -1.383 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.193 -4.776 -4.083 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.838 -4.174 -4.041 1.00 0.00 H new ATOM 163 N CYS A 10 5.992 -0.822 -2.870 1.00 0.00 N ATOM 164 CA CYS A 10 6.188 0.289 -3.795 1.00 0.00 C ATOM 165 C CYS A 10 7.009 1.401 -3.147 1.00 0.00 C ATOM 166 O CYS A 10 7.073 1.504 -1.921 1.00 0.00 O ATOM 167 CB CYS A 10 4.835 0.844 -4.261 1.00 0.00 C ATOM 168 SG CYS A 10 3.388 0.049 -3.481 1.00 0.00 S ATOM 0 H CYS A 10 6.044 -0.565 -1.884 1.00 0.00 H new ATOM 0 HA CYS A 10 6.735 -0.087 -4.659 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.803 1.914 -4.053 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.760 0.727 -5.342 1.00 0.00 H new ATOM 173 N LYS A 11 7.629 2.233 -3.978 1.00 0.00 N ATOM 174 CA LYS A 11 8.441 3.340 -3.486 1.00 0.00 C ATOM 175 C LYS A 11 7.555 4.498 -3.033 1.00 0.00 C ATOM 176 O LYS A 11 7.500 4.822 -1.847 1.00 0.00 O ATOM 177 CB LYS A 11 9.410 3.813 -4.574 1.00 0.00 C ATOM 178 CG LYS A 11 10.864 3.476 -4.279 1.00 0.00 C ATOM 179 CD LYS A 11 11.441 2.524 -5.315 1.00 0.00 C ATOM 180 CE LYS A 11 12.576 1.694 -4.738 1.00 0.00 C ATOM 181 NZ LYS A 11 13.719 2.543 -4.301 1.00 0.00 N ATOM 0 H LYS A 11 7.585 2.162 -4.995 1.00 0.00 H new ATOM 0 HA LYS A 11 9.016 2.989 -2.630 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.126 3.361 -5.524 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.312 4.892 -4.693 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.453 4.393 -4.259 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.940 3.026 -3.289 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.655 1.863 -5.681 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.804 3.093 -6.171 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.208 1.116 -3.890 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.920 0.979 -5.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.505 1.935 -3.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.032 3.138 -5.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.419 3.149 -3.511 1.00 0.00 H new ATOM 195 N LYS A 12 6.860 5.112 -3.986 1.00 0.00 N ATOM 196 CA LYS A 12 5.971 6.229 -3.685 1.00 0.00 C ATOM 197 C LYS A 12 4.628 5.723 -3.169 1.00 0.00 C ATOM 198 O LYS A 12 4.078 4.754 -3.692 1.00 0.00 O ATOM 199 CB LYS A 12 5.761 7.092 -4.930 1.00 0.00 C ATOM 200 CG LYS A 12 4.821 8.268 -4.706 1.00 0.00 C ATOM 201 CD LYS A 12 5.500 9.593 -5.014 1.00 0.00 C ATOM 202 CE LYS A 12 5.128 10.103 -6.396 1.00 0.00 C ATOM 203 NZ LYS A 12 6.070 11.154 -6.873 1.00 0.00 N ATOM 0 H LYS A 12 6.895 4.855 -4.972 1.00 0.00 H new ATOM 0 HA LYS A 12 6.436 6.836 -2.908 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.727 7.469 -5.267 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.364 6.468 -5.731 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.939 8.155 -5.337 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.476 8.267 -3.672 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.216 10.331 -4.264 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.581 9.472 -4.949 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.125 9.272 -7.101 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.116 10.506 -6.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.781 11.475 -7.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.055 11.959 -6.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.032 10.763 -6.919 1.00 0.00 H new ATOM 217 N ASP A 13 4.108 6.377 -2.137 1.00 0.00 N ATOM 218 CA ASP A 13 2.834 5.982 -1.553 1.00 0.00 C ATOM 219 C ASP A 13 1.709 6.056 -2.577 1.00 0.00 C ATOM 220 O ASP A 13 0.787 5.241 -2.560 1.00 0.00 O ATOM 221 CB ASP A 13 2.498 6.850 -0.338 1.00 0.00 C ATOM 222 CG ASP A 13 3.634 6.907 0.667 1.00 0.00 C ATOM 223 OD1 ASP A 13 4.708 6.334 0.385 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.449 7.527 1.735 1.00 0.00 O ATOM 0 H ASP A 13 4.548 7.181 -1.689 1.00 0.00 H new ATOM 0 HA ASP A 13 2.931 4.947 -1.227 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.261 7.860 -0.672 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.605 6.458 0.149 1.00 0.00 H new ATOM 229 N SER A 14 1.796 7.035 -3.468 1.00 0.00 N ATOM 230 CA SER A 14 0.792 7.219 -4.510 1.00 0.00 C ATOM 231 C SER A 14 0.597 5.938 -5.317 1.00 0.00 C ATOM 232 O SER A 14 -0.505 5.641 -5.775 1.00 0.00 O ATOM 233 CB SER A 14 1.195 8.364 -5.440 1.00 0.00 C ATOM 234 OG SER A 14 0.054 8.996 -5.995 1.00 0.00 O ATOM 0 H SER A 14 2.554 7.717 -3.490 1.00 0.00 H new ATOM 0 HA SER A 14 -0.152 7.467 -4.026 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.787 9.094 -4.888 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.828 7.981 -6.241 1.00 0.00 H new ATOM 0 HG SER A 14 0.338 9.725 -6.584 1.00 0.00 H new ATOM 239 N ASP A 15 1.683 5.188 -5.497 1.00 0.00 N ATOM 240 CA ASP A 15 1.642 3.944 -6.259 1.00 0.00 C ATOM 241 C ASP A 15 0.535 3.013 -5.769 1.00 0.00 C ATOM 242 O ASP A 15 -0.060 2.279 -6.557 1.00 0.00 O ATOM 243 CB ASP A 15 2.995 3.231 -6.181 1.00 0.00 C ATOM 244 CG ASP A 15 3.525 2.846 -7.548 1.00 0.00 C ATOM 245 OD1 ASP A 15 3.876 3.758 -8.327 1.00 0.00 O ATOM 246 OD2 ASP A 15 3.589 1.634 -7.841 1.00 0.00 O ATOM 0 H ASP A 15 2.603 5.422 -5.124 1.00 0.00 H new ATOM 0 HA ASP A 15 1.425 4.202 -7.296 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.716 3.880 -5.684 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.896 2.336 -5.567 1.00 0.00 H new ATOM 251 N CYS A 16 0.277 3.030 -4.463 1.00 0.00 N ATOM 252 CA CYS A 16 -0.746 2.167 -3.875 1.00 0.00 C ATOM 253 C CYS A 16 -2.046 2.230 -4.665 1.00 0.00 C ATOM 254 O CYS A 16 -2.200 3.046 -5.574 1.00 0.00 O ATOM 255 CB CYS A 16 -0.998 2.539 -2.409 1.00 0.00 C ATOM 256 SG CYS A 16 -1.548 1.150 -1.359 1.00 0.00 S ATOM 0 H CYS A 16 0.760 3.629 -3.794 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.373 1.144 -3.916 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.081 2.954 -1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.751 3.327 -2.371 1.00 0.00 H new ATOM 261 N LEU A 17 -2.973 1.353 -4.312 1.00 0.00 N ATOM 262 CA LEU A 17 -4.265 1.287 -4.986 1.00 0.00 C ATOM 263 C LEU A 17 -5.395 1.710 -4.054 1.00 0.00 C ATOM 264 O LEU A 17 -5.197 1.852 -2.847 1.00 0.00 O ATOM 265 CB LEU A 17 -4.522 -0.130 -5.503 1.00 0.00 C ATOM 266 CG LEU A 17 -4.617 -1.207 -4.420 1.00 0.00 C ATOM 267 CD1 LEU A 17 -6.064 -1.407 -3.994 1.00 0.00 C ATOM 268 CD2 LEU A 17 -4.021 -2.516 -4.915 1.00 0.00 C ATOM 0 H LEU A 17 -2.856 0.674 -3.560 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.238 1.978 -5.828 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.450 -0.129 -6.075 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.722 -0.399 -6.193 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.045 -0.875 -3.553 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.113 -2.176 -3.223 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.460 -0.471 -3.599 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.657 -1.717 -4.854 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.097 -3.270 -4.131 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.565 -2.853 -5.797 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.973 -2.364 -5.172 1.00 0.00 H new ATOM 280 N ALA A 18 -6.580 1.910 -4.624 1.00 0.00 N ATOM 281 CA ALA A 18 -7.742 2.317 -3.845 1.00 0.00 C ATOM 282 C ALA A 18 -7.425 3.559 -3.005 1.00 0.00 C ATOM 283 O ALA A 18 -6.987 4.575 -3.543 1.00 0.00 O ATOM 284 CB ALA A 18 -8.218 1.158 -2.976 1.00 0.00 C ATOM 0 H ALA A 18 -6.759 1.797 -5.622 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.550 2.584 -4.526 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.087 1.470 -2.397 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.489 0.315 -3.611 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.418 0.859 -2.298 1.00 0.00 H new ATOM 290 N GLU A 19 -7.640 3.480 -1.693 1.00 0.00 N ATOM 291 CA GLU A 19 -7.363 4.606 -0.811 1.00 0.00 C ATOM 292 C GLU A 19 -6.369 4.210 0.277 1.00 0.00 C ATOM 293 O GLU A 19 -6.639 4.369 1.467 1.00 0.00 O ATOM 294 CB GLU A 19 -8.659 5.117 -0.179 1.00 0.00 C ATOM 295 CG GLU A 19 -8.708 6.630 -0.031 1.00 0.00 C ATOM 296 CD GLU A 19 -9.932 7.243 -0.684 1.00 0.00 C ATOM 297 OE1 GLU A 19 -10.208 6.912 -1.857 1.00 0.00 O ATOM 298 OE2 GLU A 19 -10.615 8.053 -0.023 1.00 0.00 O ATOM 0 H GLU A 19 -8.003 2.652 -1.222 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.921 5.405 -1.407 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.503 4.792 -0.787 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.779 4.660 0.803 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.699 6.888 1.028 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.810 7.063 -0.472 1.00 0.00 H new ATOM 305 N CYS A 20 -5.213 3.698 -0.139 1.00 0.00 N ATOM 306 CA CYS A 20 -4.181 3.289 0.801 1.00 0.00 C ATOM 307 C CYS A 20 -2.838 3.872 0.390 1.00 0.00 C ATOM 308 O CYS A 20 -2.740 4.571 -0.617 1.00 0.00 O ATOM 309 CB CYS A 20 -4.098 1.762 0.873 1.00 0.00 C ATOM 310 SG CYS A 20 -5.102 1.028 2.205 1.00 0.00 S ATOM 0 H CYS A 20 -4.971 3.558 -1.120 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.440 3.668 1.790 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.419 1.345 -0.082 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.057 1.471 1.014 1.00 0.00 H new ATOM 315 N VAL A 21 -1.806 3.591 1.173 1.00 0.00 N ATOM 316 CA VAL A 21 -0.478 4.105 0.873 1.00 0.00 C ATOM 317 C VAL A 21 0.541 2.981 0.712 1.00 0.00 C ATOM 318 O VAL A 21 0.349 1.870 1.202 1.00 0.00 O ATOM 319 CB VAL A 21 0.008 5.083 1.962 1.00 0.00 C ATOM 320 CG1 VAL A 21 -0.985 6.221 2.138 1.00 0.00 C ATOM 321 CG2 VAL A 21 0.232 4.357 3.282 1.00 0.00 C ATOM 0 H VAL A 21 -1.861 3.015 2.013 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.561 4.640 -0.073 1.00 0.00 H new ATOM 0 HB VAL A 21 0.961 5.504 1.641 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.626 6.901 2.910 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.089 6.762 1.197 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.953 5.817 2.433 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.574 5.067 4.034 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.703 3.903 3.611 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.985 3.580 3.147 1.00 0.00 H new ATOM 331 N CYS A 22 1.625 3.302 0.023 1.00 0.00 N ATOM 332 CA CYS A 22 2.708 2.352 -0.223 1.00 0.00 C ATOM 333 C CYS A 22 3.846 2.592 0.765 1.00 0.00 C ATOM 334 O CYS A 22 4.253 3.731 0.991 1.00 0.00 O ATOM 335 CB CYS A 22 3.225 2.490 -1.663 1.00 0.00 C ATOM 336 SG CYS A 22 2.227 1.607 -2.903 1.00 0.00 S ATOM 0 H CYS A 22 1.782 4.225 -0.382 1.00 0.00 H new ATOM 0 HA CYS A 22 2.324 1.341 -0.086 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.258 3.547 -1.925 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.249 2.119 -1.706 1.00 0.00 H new ATOM 341 N LEU A 23 4.345 1.515 1.364 1.00 0.00 N ATOM 342 CA LEU A 23 5.424 1.618 2.340 1.00 0.00 C ATOM 343 C LEU A 23 6.775 1.286 1.714 1.00 0.00 C ATOM 344 O LEU A 23 6.874 0.418 0.846 1.00 0.00 O ATOM 345 CB LEU A 23 5.154 0.690 3.525 1.00 0.00 C ATOM 346 CG LEU A 23 3.726 0.741 4.073 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.334 -0.600 4.678 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.592 1.854 5.103 1.00 0.00 C ATOM 0 H LEU A 23 4.020 0.564 1.191 1.00 0.00 H new ATOM 0 HA LEU A 23 5.459 2.649 2.691 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.375 -0.334 3.223 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.845 0.942 4.329 1.00 0.00 H new ATOM 0 HG LEU A 23 3.048 0.952 3.246 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.315 -0.542 5.062 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.390 -1.375 3.913 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.015 -0.845 5.493 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.571 1.877 5.483 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.282 1.672 5.927 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.827 2.811 4.637 1.00 0.00 H new ATOM 360 N GLU A 24 7.811 1.991 2.164 1.00 0.00 N ATOM 361 CA GLU A 24 9.164 1.790 1.655 1.00 0.00 C ATOM 362 C GLU A 24 9.602 0.333 1.786 1.00 0.00 C ATOM 363 O GLU A 24 10.144 -0.244 0.844 1.00 0.00 O ATOM 364 CB GLU A 24 10.150 2.697 2.396 1.00 0.00 C ATOM 365 CG GLU A 24 9.962 2.698 3.905 1.00 0.00 C ATOM 366 CD GLU A 24 9.837 4.098 4.477 1.00 0.00 C ATOM 367 OE1 GLU A 24 10.403 5.036 3.879 1.00 0.00 O ATOM 368 OE2 GLU A 24 9.171 4.254 5.522 1.00 0.00 O ATOM 0 H GLU A 24 7.737 2.710 2.884 1.00 0.00 H new ATOM 0 HA GLU A 24 9.160 2.048 0.596 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.167 2.379 2.165 1.00 0.00 H new ATOM 0 HB3 GLU A 24 10.043 3.716 2.024 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.069 2.126 4.156 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.807 2.192 4.373 1.00 0.00 H new ATOM 375 N HIS A 25 9.367 -0.259 2.955 1.00 0.00 N ATOM 376 CA HIS A 25 9.747 -1.652 3.186 1.00 0.00 C ATOM 377 C HIS A 25 9.133 -2.559 2.127 1.00 0.00 C ATOM 378 O HIS A 25 9.657 -3.635 1.837 1.00 0.00 O ATOM 379 CB HIS A 25 9.342 -2.128 4.590 1.00 0.00 C ATOM 380 CG HIS A 25 8.180 -1.393 5.189 1.00 0.00 C ATOM 381 ND1 HIS A 25 8.319 -0.211 5.886 1.00 0.00 N ATOM 382 CD2 HIS A 25 6.858 -1.684 5.206 1.00 0.00 C ATOM 383 CE1 HIS A 25 7.134 0.191 6.308 1.00 0.00 C ATOM 384 NE2 HIS A 25 6.229 -0.686 5.908 1.00 0.00 N ATOM 0 H HIS A 25 8.920 0.198 3.750 1.00 0.00 H new ATOM 0 HA HIS A 25 10.833 -1.708 3.115 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.098 -3.189 4.543 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.200 -2.027 5.255 1.00 0.00 H new ATOM 0 HD1 HIS A 25 9.200 0.277 6.050 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.386 -2.542 4.751 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.938 1.084 6.882 1.00 0.00 H new ATOM 393 N GLY A 26 8.030 -2.110 1.539 1.00 0.00 N ATOM 394 CA GLY A 26 7.377 -2.884 0.507 1.00 0.00 C ATOM 395 C GLY A 26 6.040 -3.452 0.939 1.00 0.00 C ATOM 396 O GLY A 26 5.885 -4.668 1.049 1.00 0.00 O ATOM 0 H GLY A 26 7.578 -1.223 1.761 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.230 -2.255 -0.371 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.032 -3.702 0.207 1.00 0.00 H new ATOM 400 N TYR A 27 5.068 -2.574 1.174 1.00 0.00 N ATOM 401 CA TYR A 27 3.734 -3.002 1.586 1.00 0.00 C ATOM 402 C TYR A 27 2.729 -1.857 1.475 1.00 0.00 C ATOM 403 O TYR A 27 3.058 -0.700 1.740 1.00 0.00 O ATOM 404 CB TYR A 27 3.760 -3.525 3.024 1.00 0.00 C ATOM 405 CG TYR A 27 4.260 -4.946 3.152 1.00 0.00 C ATOM 406 CD1 TYR A 27 3.693 -5.974 2.409 1.00 0.00 C ATOM 407 CD2 TYR A 27 5.302 -5.258 4.016 1.00 0.00 C ATOM 408 CE1 TYR A 27 4.150 -7.273 2.525 1.00 0.00 C ATOM 409 CE2 TYR A 27 5.764 -6.555 4.137 1.00 0.00 C ATOM 410 CZ TYR A 27 5.185 -7.558 3.389 1.00 0.00 C ATOM 411 OH TYR A 27 5.643 -8.851 3.507 1.00 0.00 O ATOM 0 H TYR A 27 5.179 -1.564 1.086 1.00 0.00 H new ATOM 0 HA TYR A 27 3.422 -3.804 0.917 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.393 -2.872 3.626 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.754 -3.466 3.440 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.882 -5.754 1.730 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.758 -4.474 4.603 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.698 -8.061 1.941 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.574 -6.782 4.814 1.00 0.00 H new ATOM 0 HH TYR A 27 6.376 -8.880 4.157 1.00 0.00 H new ATOM 421 N CYS A 28 1.502 -2.190 1.085 1.00 0.00 N ATOM 422 CA CYS A 28 0.443 -1.194 0.943 1.00 0.00 C ATOM 423 C CYS A 28 -0.463 -1.195 2.170 1.00 0.00 C ATOM 424 O CYS A 28 -1.171 -2.167 2.430 1.00 0.00 O ATOM 425 CB CYS A 28 -0.393 -1.474 -0.313 1.00 0.00 C ATOM 426 SG CYS A 28 -0.138 -0.282 -1.667 1.00 0.00 S ATOM 0 H CYS A 28 1.216 -3.143 0.861 1.00 0.00 H new ATOM 0 HA CYS A 28 0.912 -0.214 0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.157 -2.474 -0.676 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.448 -1.475 -0.040 1.00 0.00 H new ATOM 431 N GLY A 29 -0.432 -0.100 2.924 1.00 0.00 N ATOM 432 CA GLY A 29 -1.253 0.003 4.115 1.00 0.00 C ATOM 433 C GLY A 29 -2.432 0.939 3.932 1.00 0.00 C ATOM 434 O GLY A 29 -2.325 1.874 3.110 1.00 0.00 O ATOM 435 OXT GLY A 29 -3.462 0.738 4.609 1.00 0.00 O ATOM 0 H GLY A 29 0.147 0.717 2.731 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.619 -0.987 4.386 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.640 0.355 4.945 1.00 0.00 H new TER 439 GLY A 29