USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 195 hydrogens (14 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 NoAdj-H: A 6 DAL H2 : A 6 DAL N : A 5 CYS C :(H bumps) USER MOD NoAdj-H: A 7 DPR H : A 7 DPR N : A 6 DAL C :(H bumps) USER MOD Single : A 1 THR N :NH3+ 177:sc= 0.00746 (180deg=0.000908) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.00724 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.363 -6.254 3.703 1.00 0.00 N ATOM 2 CA THR A 1 -3.444 -6.305 2.254 1.00 0.00 C ATOM 3 C THR A 1 -3.544 -4.885 1.662 1.00 0.00 C ATOM 4 O THR A 1 -2.804 -4.541 0.738 1.00 0.00 O ATOM 5 CB THR A 1 -4.656 -7.164 1.820 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.600 -8.432 2.508 1.00 0.00 O ATOM 7 CG2 THR A 1 -4.648 -7.416 0.314 1.00 0.00 C ATOM 0 H1 THR A 1 -3.348 -7.222 4.084 1.00 0.00 H new ATOM 0 H2 THR A 1 -2.494 -5.757 3.985 1.00 0.00 H new ATOM 0 H3 THR A 1 -4.189 -5.747 4.079 1.00 0.00 H new ATOM 0 HA THR A 1 -2.534 -6.766 1.871 1.00 0.00 H new ATOM 0 HB THR A 1 -5.569 -6.625 2.073 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.365 -8.983 2.241 1.00 0.00 H new ATOM 0 HG21 THR A 1 -5.512 -8.022 0.042 1.00 0.00 H new ATOM 0 HG22 THR A 1 -4.692 -6.464 -0.214 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.734 -7.942 0.038 1.00 0.00 H new ATOM 17 N CYS A 2 -4.430 -4.065 2.195 1.00 0.00 N ATOM 18 CA CYS A 2 -4.595 -2.722 1.703 1.00 0.00 C ATOM 19 C CYS A 2 -4.258 -1.713 2.773 1.00 0.00 C ATOM 20 O CYS A 2 -4.646 -1.869 3.947 1.00 0.00 O ATOM 21 CB CYS A 2 -6.022 -2.482 1.202 1.00 0.00 C ATOM 22 SG CYS A 2 -6.522 -3.496 -0.225 1.00 0.00 S ATOM 0 H CYS A 2 -5.045 -4.312 2.970 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.908 -2.598 0.866 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.715 -2.671 2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.124 -1.430 0.934 1.00 0.00 H new ATOM 27 N VAL A 3 -3.511 -0.725 2.389 1.00 0.00 N ATOM 28 CA VAL A 3 -3.175 0.387 3.244 1.00 0.00 C ATOM 29 C VAL A 3 -3.450 1.686 2.502 1.00 0.00 C ATOM 30 O VAL A 3 -3.060 1.838 1.333 1.00 0.00 O ATOM 31 CB VAL A 3 -1.694 0.353 3.749 1.00 0.00 C ATOM 32 CG1 VAL A 3 -1.498 -0.749 4.772 1.00 0.00 C ATOM 33 CG2 VAL A 3 -0.718 0.155 2.592 1.00 0.00 C ATOM 0 H VAL A 3 -3.106 -0.661 1.455 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.800 0.315 4.134 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.489 1.316 4.217 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.461 -0.753 5.108 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.155 -0.576 5.624 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.737 -1.712 4.320 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.302 0.136 2.976 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.935 -0.788 2.090 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.823 0.976 1.883 1.00 0.00 H new ATOM 43 N GLU A 4 -4.144 2.589 3.140 1.00 0.00 N ATOM 44 CA GLU A 4 -4.479 3.844 2.528 1.00 0.00 C ATOM 45 C GLU A 4 -3.636 4.931 3.147 1.00 0.00 C ATOM 46 O GLU A 4 -3.785 5.254 4.327 1.00 0.00 O ATOM 47 CB GLU A 4 -5.974 4.202 2.681 1.00 0.00 C ATOM 48 CG GLU A 4 -6.981 3.176 2.145 1.00 0.00 C ATOM 49 CD GLU A 4 -7.090 1.930 2.997 1.00 0.00 C ATOM 50 OE1 GLU A 4 -6.804 0.826 2.508 1.00 0.00 O ATOM 51 OE2 GLU A 4 -7.460 2.046 4.182 1.00 0.00 O ATOM 0 H GLU A 4 -4.491 2.476 4.093 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.279 3.755 1.460 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.180 4.362 3.739 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.151 5.151 2.175 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.962 3.645 2.075 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.692 2.890 1.134 1.00 0.00 H new ATOM 58 N CYS A 5 -2.754 5.473 2.386 1.00 0.00 N ATOM 59 CA CYS A 5 -1.898 6.513 2.864 1.00 0.00 C ATOM 60 C CYS A 5 -2.063 7.725 1.986 1.00 0.00 C ATOM 61 O CYS A 5 -1.744 7.671 0.797 1.00 0.00 O ATOM 62 CB CYS A 5 -0.432 6.049 2.864 1.00 0.00 C ATOM 63 SG CYS A 5 0.748 7.247 3.594 1.00 0.00 S ATOM 0 H CYS A 5 -2.601 5.212 1.412 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.172 6.764 3.889 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.362 5.110 3.413 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.130 5.842 1.837 1.00 0.00 H new HETATM 68 N DAL A 6 -2.624 8.784 2.550 1.00 0.00 N HETATM 69 CA DAL A 6 -2.790 10.068 1.858 1.00 0.00 C HETATM 70 CB DAL A 6 -3.516 11.085 2.730 1.00 0.00 C HETATM 71 C DAL A 6 -3.425 9.958 0.442 1.00 0.00 C HETATM 72 O DAL A 6 -2.845 10.480 -0.512 1.00 0.00 O HETATM 0 HB3 DAL A 6 -4.504 10.703 2.988 1.00 0.00 H new HETATM 0 HB2 DAL A 6 -2.944 11.257 3.642 1.00 0.00 H new HETATM 0 HB1 DAL A 6 -3.621 12.023 2.185 1.00 0.00 H new HETATM 0 HA DAL A 6 -1.778 10.433 1.683 1.00 0.00 H new HETATM 0 H DAL A 6 -2.979 8.666 3.499 1.00 0.00 H new HETATM 78 N DPR A 7 -4.591 9.259 0.249 1.00 0.00 N HETATM 79 CA DPR A 7 -5.199 9.139 -1.076 1.00 0.00 C HETATM 80 CB DPR A 7 -6.671 8.910 -0.747 1.00 0.00 C HETATM 81 CG DPR A 7 -6.652 8.135 0.526 1.00 0.00 C HETATM 82 CD DPR A 7 -5.415 8.563 1.275 1.00 0.00 C HETATM 83 C DPR A 7 -4.633 7.953 -1.880 1.00 0.00 C HETATM 84 O DPR A 7 -5.223 7.521 -2.873 1.00 0.00 O HETATM 0 HG3 DPR A 7 -7.548 8.334 1.114 1.00 0.00 H new HETATM 0 HG2 DPR A 7 -6.633 7.064 0.327 1.00 0.00 H new HETATM 0 HD3 DPR A 7 -4.888 7.707 1.696 1.00 0.00 H new HETATM 0 HD2 DPR A 7 -5.661 9.225 2.105 1.00 0.00 H new HETATM 0 HB3 DPR A 7 -7.203 9.854 -0.629 1.00 0.00 H new HETATM 0 HB2 DPR A 7 -7.174 8.358 -1.541 1.00 0.00 H new HETATM 0 HA DPR A 7 -5.010 10.012 -1.701 1.00 0.00 H new ATOM 92 N VAL A 8 -3.503 7.438 -1.455 1.00 0.00 N ATOM 93 CA VAL A 8 -2.876 6.328 -2.127 1.00 0.00 C ATOM 94 C VAL A 8 -3.236 5.044 -1.401 1.00 0.00 C ATOM 95 O VAL A 8 -2.805 4.817 -0.270 1.00 0.00 O ATOM 96 CB VAL A 8 -1.325 6.484 -2.167 1.00 0.00 C ATOM 97 CG1 VAL A 8 -0.674 5.351 -2.950 1.00 0.00 C ATOM 98 CG2 VAL A 8 -0.928 7.830 -2.752 1.00 0.00 C ATOM 0 H VAL A 8 -2.996 7.776 -0.637 1.00 0.00 H new ATOM 0 HA VAL A 8 -3.237 6.300 -3.155 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.965 6.435 -1.139 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.407 5.489 -2.959 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -0.914 4.398 -2.478 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.049 5.354 -3.974 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.159 7.913 -2.769 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.314 7.913 -3.768 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.344 8.630 -2.139 1.00 0.00 H new ATOM 108 N LYS A 9 -4.045 4.238 -2.027 1.00 0.00 N ATOM 109 CA LYS A 9 -4.437 2.972 -1.469 1.00 0.00 C ATOM 110 C LYS A 9 -3.666 1.854 -2.139 1.00 0.00 C ATOM 111 O LYS A 9 -3.848 1.573 -3.326 1.00 0.00 O ATOM 112 CB LYS A 9 -5.960 2.764 -1.574 1.00 0.00 C ATOM 113 CG LYS A 9 -6.550 3.008 -2.967 1.00 0.00 C ATOM 114 CD LYS A 9 -8.037 2.691 -3.015 1.00 0.00 C ATOM 115 CE LYS A 9 -8.298 1.201 -2.865 1.00 0.00 C ATOM 116 NZ LYS A 9 -9.739 0.881 -2.863 1.00 0.00 N ATOM 0 H LYS A 9 -4.453 4.439 -2.940 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.193 2.964 -0.407 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.195 1.744 -1.270 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.453 3.429 -0.865 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.391 4.048 -3.252 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.024 2.393 -3.697 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.551 3.232 -2.221 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.454 3.040 -3.960 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.811 0.665 -3.680 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.848 0.847 -1.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.866 -0.146 -2.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.202 1.370 -2.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.165 1.193 -3.759 1.00 0.00 H new ATOM 130 N VAL A 10 -2.781 1.258 -1.412 1.00 0.00 N ATOM 131 CA VAL A 10 -1.961 0.202 -1.944 1.00 0.00 C ATOM 132 C VAL A 10 -2.486 -1.129 -1.475 1.00 0.00 C ATOM 133 O VAL A 10 -2.651 -1.345 -0.275 1.00 0.00 O ATOM 134 CB VAL A 10 -0.483 0.351 -1.511 1.00 0.00 C ATOM 135 CG1 VAL A 10 0.363 -0.769 -2.093 1.00 0.00 C ATOM 136 CG2 VAL A 10 0.066 1.699 -1.938 1.00 0.00 C ATOM 0 H VAL A 10 -2.600 1.483 -0.434 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.002 0.263 -3.032 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.441 0.287 -0.424 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.399 -0.645 -1.776 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.012 -1.730 -1.740 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.310 -0.737 -3.181 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.106 1.784 -1.624 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.006 1.789 -3.023 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.519 2.493 -1.474 1.00 0.00 H new ATOM 146 N CYS A 11 -2.779 -1.987 -2.405 1.00 0.00 N ATOM 147 CA CYS A 11 -3.252 -3.302 -2.102 1.00 0.00 C ATOM 148 C CYS A 11 -2.331 -4.344 -2.692 1.00 0.00 C ATOM 149 O CYS A 11 -2.194 -4.454 -3.910 1.00 0.00 O ATOM 150 CB CYS A 11 -4.674 -3.497 -2.609 1.00 0.00 C ATOM 151 SG CYS A 11 -5.901 -2.408 -1.819 1.00 0.00 S ATOM 0 H CYS A 11 -2.696 -1.792 -3.403 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.259 -3.420 -1.018 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.691 -3.325 -3.685 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.967 -4.534 -2.447 1.00 0.00 H new ATOM 156 N ARG A 12 -1.667 -5.063 -1.832 1.00 0.00 N ATOM 157 CA ARG A 12 -0.786 -6.137 -2.218 1.00 0.00 C ATOM 158 C ARG A 12 -1.080 -7.305 -1.298 1.00 0.00 C ATOM 159 O ARG A 12 -1.403 -7.088 -0.131 1.00 0.00 O ATOM 160 CB ARG A 12 0.704 -5.748 -2.062 1.00 0.00 C ATOM 161 CG ARG A 12 1.188 -4.558 -2.891 1.00 0.00 C ATOM 162 CD ARG A 12 1.043 -4.784 -4.389 1.00 0.00 C ATOM 163 NE ARG A 12 1.745 -5.991 -4.866 1.00 0.00 N ATOM 164 CZ ARG A 12 2.522 -6.030 -5.957 1.00 0.00 C ATOM 165 NH1 ARG A 12 3.036 -4.910 -6.457 1.00 0.00 N ATOM 166 NH2 ARG A 12 2.864 -7.201 -6.481 1.00 0.00 N ATOM 0 H ARG A 12 -1.721 -4.919 -0.824 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.955 -6.380 -3.267 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.892 -5.530 -1.011 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.312 -6.615 -2.322 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.624 -3.670 -2.606 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.234 -4.360 -2.658 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.015 -4.866 -4.637 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.429 -3.914 -4.920 1.00 0.00 H new ATOM 0 HE ARG A 12 1.631 -6.852 -4.330 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.840 -4.015 -6.010 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.627 -4.946 -7.288 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.535 -8.067 -6.053 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.455 -7.235 -7.311 1.00 0.00 H new ATOM 180 N PRO A 13 -0.998 -8.551 -1.791 1.00 0.00 N ATOM 181 CA PRO A 13 -1.219 -9.749 -0.957 1.00 0.00 C ATOM 182 C PRO A 13 -0.154 -9.876 0.147 1.00 0.00 C ATOM 183 O PRO A 13 -0.331 -10.591 1.139 1.00 0.00 O ATOM 184 CB PRO A 13 -1.116 -10.911 -1.952 1.00 0.00 C ATOM 185 CG PRO A 13 -0.371 -10.362 -3.119 1.00 0.00 C ATOM 186 CD PRO A 13 -0.733 -8.909 -3.197 1.00 0.00 C ATOM 0 HA PRO A 13 -2.175 -9.719 -0.435 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.591 -11.759 -1.513 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.104 -11.265 -2.247 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.704 -10.490 -2.990 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.646 -10.882 -4.037 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.078 -8.314 -3.618 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.608 -8.745 -3.826 1.00 0.00 H new ATOM 194 N ASP A 14 0.933 -9.162 -0.039 1.00 0.00 N ATOM 195 CA ASP A 14 2.014 -9.112 0.910 1.00 0.00 C ATOM 196 C ASP A 14 1.989 -7.774 1.600 1.00 0.00 C ATOM 197 O ASP A 14 2.039 -6.735 0.929 1.00 0.00 O ATOM 198 CB ASP A 14 3.364 -9.259 0.217 1.00 0.00 C ATOM 199 CG ASP A 14 3.575 -10.590 -0.429 1.00 0.00 C ATOM 200 OD1 ASP A 14 4.131 -11.499 0.230 1.00 0.00 O ATOM 201 OD2 ASP A 14 3.194 -10.758 -1.611 1.00 0.00 O ATOM 0 H ASP A 14 1.090 -8.591 -0.869 1.00 0.00 H new ATOM 0 HA ASP A 14 1.887 -9.931 1.618 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.459 -8.480 -0.540 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.156 -9.092 0.947 1.00 0.00 H new ATOM 206 N PRO A 15 1.937 -7.753 2.938 1.00 0.00 N ATOM 207 CA PRO A 15 1.908 -6.499 3.710 1.00 0.00 C ATOM 208 C PRO A 15 3.187 -5.685 3.500 1.00 0.00 C ATOM 209 O PRO A 15 3.168 -4.448 3.493 1.00 0.00 O ATOM 210 CB PRO A 15 1.816 -6.979 5.166 1.00 0.00 C ATOM 211 CG PRO A 15 2.325 -8.375 5.137 1.00 0.00 C ATOM 212 CD PRO A 15 1.895 -8.935 3.819 1.00 0.00 C ATOM 0 HA PRO A 15 1.087 -5.846 3.414 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.415 -6.353 5.828 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.790 -6.939 5.532 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.410 -8.398 5.237 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.916 -8.958 5.962 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.566 -9.721 3.474 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.896 -9.368 3.869 1.00 0.00 H new ATOM 220 N GLU A 16 4.280 -6.401 3.286 1.00 0.00 N ATOM 221 CA GLU A 16 5.582 -5.806 3.077 1.00 0.00 C ATOM 222 C GLU A 16 5.603 -4.980 1.800 1.00 0.00 C ATOM 223 O GLU A 16 5.985 -3.794 1.809 1.00 0.00 O ATOM 224 CB GLU A 16 6.658 -6.889 3.020 1.00 0.00 C ATOM 225 CG GLU A 16 6.767 -7.721 4.286 1.00 0.00 C ATOM 226 CD GLU A 16 7.055 -6.878 5.501 1.00 0.00 C ATOM 227 OE1 GLU A 16 8.162 -6.293 5.591 1.00 0.00 O ATOM 228 OE2 GLU A 16 6.190 -6.773 6.383 1.00 0.00 O ATOM 0 H GLU A 16 4.284 -7.420 3.253 1.00 0.00 H new ATOM 0 HA GLU A 16 5.791 -5.144 3.917 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.448 -7.551 2.180 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.621 -6.419 2.823 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.837 -8.269 4.439 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.558 -8.462 4.165 1.00 0.00 H new ATOM 235 N GLU A 17 5.148 -5.595 0.720 1.00 0.00 N ATOM 236 CA GLU A 17 5.124 -4.967 -0.589 1.00 0.00 C ATOM 237 C GLU A 17 4.182 -3.772 -0.562 1.00 0.00 C ATOM 238 O GLU A 17 4.464 -2.721 -1.151 1.00 0.00 O ATOM 239 CB GLU A 17 4.647 -5.972 -1.639 1.00 0.00 C ATOM 240 CG GLU A 17 5.414 -7.290 -1.648 1.00 0.00 C ATOM 241 CD GLU A 17 6.871 -7.139 -1.945 1.00 0.00 C ATOM 242 OE1 GLU A 17 7.688 -7.108 -1.006 1.00 0.00 O ATOM 243 OE2 GLU A 17 7.237 -7.064 -3.133 1.00 0.00 O ATOM 0 H GLU A 17 4.784 -6.548 0.728 1.00 0.00 H new ATOM 0 HA GLU A 17 6.129 -4.632 -0.845 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.591 -6.182 -1.469 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.726 -5.513 -2.625 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.299 -7.773 -0.678 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.969 -7.954 -2.389 1.00 0.00 H new ATOM 250 N ALA A 18 3.077 -3.939 0.160 1.00 0.00 N ATOM 251 CA ALA A 18 2.082 -2.900 0.303 1.00 0.00 C ATOM 252 C ALA A 18 2.665 -1.684 1.001 1.00 0.00 C ATOM 253 O ALA A 18 2.533 -0.570 0.510 1.00 0.00 O ATOM 254 CB ALA A 18 0.860 -3.420 1.050 1.00 0.00 C ATOM 0 H ALA A 18 2.854 -4.800 0.659 1.00 0.00 H new ATOM 0 HA ALA A 18 1.765 -2.596 -0.695 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.125 -2.621 1.146 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.422 -4.251 0.497 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.157 -3.760 2.042 1.00 0.00 H new ATOM 260 N ARG A 19 3.363 -1.912 2.116 1.00 0.00 N ATOM 261 CA ARG A 19 3.955 -0.821 2.887 1.00 0.00 C ATOM 262 C ARG A 19 5.010 -0.095 2.059 1.00 0.00 C ATOM 263 O ARG A 19 5.090 1.141 2.082 1.00 0.00 O ATOM 264 CB ARG A 19 4.575 -1.336 4.190 1.00 0.00 C ATOM 265 CG ARG A 19 5.152 -0.232 5.073 1.00 0.00 C ATOM 266 CD ARG A 19 5.636 -0.763 6.412 1.00 0.00 C ATOM 267 NE ARG A 19 4.543 -1.256 7.264 1.00 0.00 N ATOM 268 CZ ARG A 19 4.695 -1.712 8.523 1.00 0.00 C ATOM 269 NH1 ARG A 19 5.908 -1.771 9.074 1.00 0.00 N ATOM 270 NH2 ARG A 19 3.637 -2.112 9.214 1.00 0.00 N ATOM 0 H ARG A 19 3.531 -2.841 2.503 1.00 0.00 H new ATOM 0 HA ARG A 19 3.158 -0.122 3.141 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.817 -1.880 4.753 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.365 -2.047 3.950 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.981 0.250 4.554 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.393 0.532 5.240 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.348 -1.570 6.241 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.171 0.028 6.938 1.00 0.00 H new ATOM 0 HE ARG A 19 3.601 -1.252 6.873 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.725 -1.470 8.542 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.019 -2.117 10.027 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.709 -2.075 8.793 1.00 0.00 H new ATOM 0 HH22 ARG A 19 3.751 -2.457 10.167 1.00 0.00 H new ATOM 284 N ARG A 20 5.795 -0.875 1.309 1.00 0.00 N ATOM 285 CA ARG A 20 6.841 -0.336 0.445 1.00 0.00 C ATOM 286 C ARG A 20 6.258 0.693 -0.521 1.00 0.00 C ATOM 287 O ARG A 20 6.673 1.855 -0.527 1.00 0.00 O ATOM 288 CB ARG A 20 7.497 -1.447 -0.366 1.00 0.00 C ATOM 289 CG ARG A 20 8.609 -0.962 -1.294 1.00 0.00 C ATOM 290 CD ARG A 20 8.947 -2.016 -2.324 1.00 0.00 C ATOM 291 NE ARG A 20 7.782 -2.306 -3.186 1.00 0.00 N ATOM 292 CZ ARG A 20 7.389 -3.531 -3.556 1.00 0.00 C ATOM 293 NH1 ARG A 20 8.133 -4.580 -3.233 1.00 0.00 N ATOM 294 NH2 ARG A 20 6.267 -3.699 -4.278 1.00 0.00 N ATOM 0 H ARG A 20 5.721 -1.892 1.286 1.00 0.00 H new ATOM 0 HA ARG A 20 7.586 0.138 1.084 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.907 -2.190 0.319 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.734 -1.948 -0.961 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.297 -0.045 -1.794 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.497 -0.720 -0.710 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.782 -1.676 -2.937 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.270 -2.929 -1.823 1.00 0.00 H new ATOM 0 HE ARG A 20 7.237 -1.513 -3.524 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.997 -4.450 -2.707 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.841 -5.517 -3.511 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.708 -2.889 -4.548 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.975 -4.636 -4.556 1.00 0.00 H new ATOM 308 N GLU A 21 5.273 0.261 -1.310 1.00 0.00 N ATOM 309 CA GLU A 21 4.644 1.128 -2.297 1.00 0.00 C ATOM 310 C GLU A 21 3.900 2.274 -1.633 1.00 0.00 C ATOM 311 O GLU A 21 3.859 3.393 -2.170 1.00 0.00 O ATOM 312 CB GLU A 21 3.682 0.358 -3.197 1.00 0.00 C ATOM 313 CG GLU A 21 4.324 -0.664 -4.112 1.00 0.00 C ATOM 314 CD GLU A 21 3.320 -1.292 -5.047 1.00 0.00 C ATOM 315 OE1 GLU A 21 3.321 -2.522 -5.208 1.00 0.00 O ATOM 316 OE2 GLU A 21 2.497 -0.550 -5.641 1.00 0.00 O ATOM 0 H GLU A 21 4.896 -0.686 -1.282 1.00 0.00 H new ATOM 0 HA GLU A 21 5.449 1.532 -2.911 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.952 -0.151 -2.568 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.132 1.073 -3.809 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.112 -0.186 -4.694 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.797 -1.441 -3.512 1.00 0.00 H new ATOM 323 N ALA A 22 3.327 1.995 -0.466 1.00 0.00 N ATOM 324 CA ALA A 22 2.572 2.977 0.282 1.00 0.00 C ATOM 325 C ALA A 22 3.414 4.178 0.604 1.00 0.00 C ATOM 326 O ALA A 22 3.136 5.254 0.133 1.00 0.00 O ATOM 327 CB ALA A 22 1.992 2.383 1.554 1.00 0.00 C ATOM 0 H ALA A 22 3.377 1.080 -0.018 1.00 0.00 H new ATOM 0 HA ALA A 22 1.744 3.296 -0.350 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.431 3.149 2.090 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.327 1.558 1.300 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.801 2.016 2.186 1.00 0.00 H new ATOM 333 N GLU A 23 4.490 3.989 1.331 1.00 0.00 N ATOM 334 CA GLU A 23 5.308 5.125 1.733 1.00 0.00 C ATOM 335 C GLU A 23 6.138 5.690 0.577 1.00 0.00 C ATOM 336 O GLU A 23 6.652 6.801 0.664 1.00 0.00 O ATOM 337 CB GLU A 23 6.171 4.794 2.946 1.00 0.00 C ATOM 338 CG GLU A 23 7.098 3.619 2.754 1.00 0.00 C ATOM 339 CD GLU A 23 7.859 3.298 4.001 1.00 0.00 C ATOM 340 OE1 GLU A 23 8.932 3.894 4.235 1.00 0.00 O ATOM 341 OE2 GLU A 23 7.418 2.433 4.778 1.00 0.00 O ATOM 0 H GLU A 23 4.821 3.080 1.655 1.00 0.00 H new ATOM 0 HA GLU A 23 4.620 5.916 2.030 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.765 5.671 3.203 1.00 0.00 H new ATOM 0 HB3 GLU A 23 5.519 4.591 3.795 1.00 0.00 H new ATOM 0 HG2 GLU A 23 6.520 2.747 2.447 1.00 0.00 H new ATOM 0 HG3 GLU A 23 7.798 3.837 1.948 1.00 0.00 H new ATOM 348 N GLU A 24 6.246 4.936 -0.497 1.00 0.00 N ATOM 349 CA GLU A 24 6.974 5.373 -1.672 1.00 0.00 C ATOM 350 C GLU A 24 6.156 6.417 -2.432 1.00 0.00 C ATOM 351 O GLU A 24 6.670 7.454 -2.843 1.00 0.00 O ATOM 352 CB GLU A 24 7.239 4.184 -2.588 1.00 0.00 C ATOM 353 CG GLU A 24 8.068 4.508 -3.807 1.00 0.00 C ATOM 354 CD GLU A 24 8.173 3.349 -4.740 1.00 0.00 C ATOM 355 OE1 GLU A 24 7.375 3.257 -5.671 1.00 0.00 O ATOM 356 OE2 GLU A 24 9.052 2.498 -4.562 1.00 0.00 O ATOM 0 H GLU A 24 5.834 4.007 -0.581 1.00 0.00 H new ATOM 0 HA GLU A 24 7.921 5.810 -1.356 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.745 3.406 -2.016 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.284 3.771 -2.913 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.625 5.355 -4.331 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.067 4.813 -3.495 1.00 0.00 H new ATOM 363 N ARG A 25 4.880 6.135 -2.607 1.00 0.00 N ATOM 364 CA ARG A 25 4.012 7.019 -3.362 1.00 0.00 C ATOM 365 C ARG A 25 3.208 7.958 -2.473 1.00 0.00 C ATOM 366 O ARG A 25 2.611 8.914 -2.952 1.00 0.00 O ATOM 367 CB ARG A 25 3.130 6.225 -4.324 1.00 0.00 C ATOM 368 CG ARG A 25 3.919 5.643 -5.491 1.00 0.00 C ATOM 369 CD ARG A 25 3.048 4.844 -6.437 1.00 0.00 C ATOM 370 NE ARG A 25 2.636 3.546 -5.877 1.00 0.00 N ATOM 371 CZ ARG A 25 1.373 3.112 -5.781 1.00 0.00 C ATOM 372 NH1 ARG A 25 0.354 3.936 -6.033 1.00 0.00 N ATOM 373 NH2 ARG A 25 1.123 1.843 -5.446 1.00 0.00 N ATOM 0 H ARG A 25 4.421 5.302 -2.238 1.00 0.00 H new ATOM 0 HA ARG A 25 4.652 7.666 -3.961 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.641 5.416 -3.781 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.342 6.873 -4.709 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.400 6.453 -6.040 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.713 5.004 -5.106 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.160 5.426 -6.684 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.589 4.677 -7.368 1.00 0.00 H new ATOM 0 HE ARG A 25 3.372 2.928 -5.535 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.535 4.903 -6.301 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.606 3.598 -5.958 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.895 1.202 -5.263 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.160 1.515 -5.374 1.00 0.00 H new ATOM 387 N CYS A 26 3.187 7.678 -1.202 1.00 0.00 N ATOM 388 CA CYS A 26 2.543 8.544 -0.234 1.00 0.00 C ATOM 389 C CYS A 26 3.586 9.425 0.441 1.00 0.00 C ATOM 390 O CYS A 26 3.752 10.591 0.081 1.00 0.00 O ATOM 391 CB CYS A 26 1.756 7.724 0.790 1.00 0.00 C ATOM 392 SG CYS A 26 1.028 8.663 2.166 1.00 0.00 S ATOM 0 H CYS A 26 3.614 6.844 -0.799 1.00 0.00 H new ATOM 0 HA CYS A 26 1.830 9.187 -0.750 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.955 7.200 0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.418 6.963 1.204 1.00 0.00 H new HETATM 397 N NH2 A 27 4.312 8.869 1.397 1.00 0.00 N TER 400 NH2 A 27