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+ -172:sc= 0.978 (180deg=0.927) USER MOD Single : A 1 THR OG1 : rot 111:sc= 1.05 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -4.037 -7.545 1.102 1.00 0.00 N ATOM 2 CA THR A 1 -3.781 -6.548 2.118 1.00 0.00 C ATOM 3 C THR A 1 -3.698 -5.162 1.471 1.00 0.00 C ATOM 4 O THR A 1 -2.803 -4.895 0.661 1.00 0.00 O ATOM 5 CB THR A 1 -2.460 -6.867 2.861 1.00 0.00 C ATOM 6 OG1 THR A 1 -2.509 -8.216 3.385 1.00 0.00 O ATOM 7 CG2 THR A 1 -2.239 -5.898 4.016 1.00 0.00 C ATOM 0 H1 THR A 1 -4.227 -8.462 1.555 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.862 -7.260 0.536 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.206 -7.631 0.483 1.00 0.00 H new ATOM 0 HA THR A 1 -4.598 -6.559 2.840 1.00 0.00 H new ATOM 0 HB THR A 1 -1.638 -6.768 2.152 1.00 0.00 H new ATOM 0 HG1 THR A 1 -1.877 -8.781 2.893 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.305 -6.142 4.522 1.00 0.00 H new ATOM 0 HG22 THR A 1 -2.188 -4.879 3.632 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.066 -5.978 4.722 1.00 0.00 H new ATOM 17 N CYS A 2 -4.622 -4.302 1.799 1.00 0.00 N ATOM 18 CA CYS A 2 -4.637 -2.975 1.251 1.00 0.00 C ATOM 19 C CYS A 2 -4.193 -1.982 2.306 1.00 0.00 C ATOM 20 O CYS A 2 -4.563 -2.103 3.476 1.00 0.00 O ATOM 21 CB CYS A 2 -6.035 -2.631 0.736 1.00 0.00 C ATOM 22 SG CYS A 2 -6.697 -3.824 -0.491 1.00 0.00 S ATOM 0 H CYS A 2 -5.382 -4.500 2.450 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.944 -2.925 0.411 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.720 -2.580 1.583 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.010 -1.639 0.285 1.00 0.00 H new ATOM 27 N VAL A 3 -3.359 -1.050 1.916 1.00 0.00 N ATOM 28 CA VAL A 3 -2.906 -0.013 2.811 1.00 0.00 C ATOM 29 C VAL A 3 -3.325 1.328 2.255 1.00 0.00 C ATOM 30 O VAL A 3 -3.353 1.512 1.026 1.00 0.00 O ATOM 31 CB VAL A 3 -1.366 -0.044 3.068 1.00 0.00 C ATOM 32 CG1 VAL A 3 -0.942 -1.382 3.643 1.00 0.00 C ATOM 33 CG2 VAL A 3 -0.573 0.270 1.809 1.00 0.00 C ATOM 0 H VAL A 3 -2.976 -0.988 0.973 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.371 -0.188 3.781 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.146 0.736 3.797 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.135 -1.380 3.814 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.459 -1.552 4.587 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.197 -2.177 2.942 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.493 0.238 2.033 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.805 -0.467 1.040 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.838 1.265 1.450 1.00 0.00 H new ATOM 43 N GLU A 4 -3.686 2.232 3.130 1.00 0.00 N ATOM 44 CA GLU A 4 -4.171 3.536 2.740 1.00 0.00 C ATOM 45 C GLU A 4 -3.308 4.602 3.391 1.00 0.00 C ATOM 46 O GLU A 4 -3.174 4.630 4.622 1.00 0.00 O ATOM 47 CB GLU A 4 -5.618 3.693 3.213 1.00 0.00 C ATOM 48 CG GLU A 4 -6.524 2.545 2.801 1.00 0.00 C ATOM 49 CD GLU A 4 -7.907 2.658 3.365 1.00 0.00 C ATOM 50 OE1 GLU A 4 -8.831 3.017 2.624 1.00 0.00 O ATOM 51 OE2 GLU A 4 -8.102 2.369 4.572 1.00 0.00 O ATOM 0 H GLU A 4 -3.652 2.085 4.139 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.126 3.641 1.656 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.628 3.780 4.299 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.022 4.624 2.815 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.583 2.509 1.713 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.080 1.604 3.127 1.00 0.00 H new ATOM 58 N CYS A 5 -2.702 5.428 2.598 1.00 0.00 N ATOM 59 CA CYS A 5 -1.880 6.501 3.091 1.00 0.00 C ATOM 60 C CYS A 5 -2.119 7.787 2.310 1.00 0.00 C ATOM 61 O CYS A 5 -1.890 7.848 1.114 1.00 0.00 O ATOM 62 CB CYS A 5 -0.397 6.088 3.091 1.00 0.00 C ATOM 63 SG CYS A 5 0.161 5.186 1.591 1.00 0.00 S ATOM 0 H CYS A 5 -2.761 5.381 1.581 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.164 6.706 4.123 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.213 6.984 3.205 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.210 5.461 3.963 1.00 0.00 H new HETATM 68 N DAL A 6 -2.679 8.778 2.993 1.00 0.00 N HETATM 69 CA DAL A 6 -2.931 10.112 2.431 1.00 0.00 C HETATM 70 CB DAL A 6 -3.629 11.018 3.444 1.00 0.00 C HETATM 71 C DAL A 6 -3.680 10.111 1.067 1.00 0.00 C HETATM 72 O DAL A 6 -3.251 10.817 0.151 1.00 0.00 O HETATM 0 HB3 DAL A 6 -4.584 10.576 3.730 1.00 0.00 H new HETATM 0 HB2 DAL A 6 -3.001 11.127 4.328 1.00 0.00 H new HETATM 0 HB1 DAL A 6 -3.801 11.997 2.998 1.00 0.00 H new HETATM 0 HA DAL A 6 -1.943 10.518 2.213 1.00 0.00 H new HETATM 0 H DAL A 6 -2.966 8.565 3.948 1.00 0.00 H new HETATM 78 N DPR A 7 -4.802 9.338 0.886 1.00 0.00 N HETATM 79 CA DPR A 7 -5.514 9.316 -0.389 1.00 0.00 C HETATM 80 CB DPR A 7 -6.933 8.945 0.027 1.00 0.00 C HETATM 81 CG DPR A 7 -6.754 8.036 1.196 1.00 0.00 C HETATM 82 CD DPR A 7 -5.496 8.486 1.899 1.00 0.00 C HETATM 83 C DPR A 7 -4.964 8.276 -1.381 1.00 0.00 C HETATM 84 O DPR A 7 -5.530 8.081 -2.465 1.00 0.00 O HETATM 0 HG3 DPR A 7 -7.613 8.090 1.865 1.00 0.00 H new HETATM 0 HG2 DPR A 7 -6.668 6.999 0.872 1.00 0.00 H new HETATM 0 HD3 DPR A 7 -4.880 7.638 2.197 1.00 0.00 H new HETATM 0 HD2 DPR A 7 -5.724 9.048 2.805 1.00 0.00 H new HETATM 0 HB3 DPR A 7 -7.511 9.829 0.296 1.00 0.00 H new HETATM 0 HB2 DPR A 7 -7.467 8.449 -0.783 1.00 0.00 H new HETATM 0 HA DPR A 7 -5.424 10.266 -0.916 1.00 0.00 H new ATOM 92 N VAL A 8 -3.876 7.631 -1.031 1.00 0.00 N ATOM 93 CA VAL A 8 -3.295 6.607 -1.874 1.00 0.00 C ATOM 94 C VAL A 8 -3.494 5.251 -1.211 1.00 0.00 C ATOM 95 O VAL A 8 -3.033 5.034 -0.091 1.00 0.00 O ATOM 96 CB VAL A 8 -1.774 6.849 -2.107 1.00 0.00 C ATOM 97 CG1 VAL A 8 -1.188 5.808 -3.058 1.00 0.00 C ATOM 98 CG2 VAL A 8 -1.518 8.257 -2.632 1.00 0.00 C ATOM 0 H VAL A 8 -3.370 7.798 -0.161 1.00 0.00 H new ATOM 0 HA VAL A 8 -3.792 6.638 -2.844 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.274 6.747 -1.144 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.125 6.003 -3.201 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.320 4.813 -2.634 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.700 5.864 -4.019 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.448 8.399 -2.786 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -2.042 8.393 -3.578 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.880 8.987 -1.908 1.00 0.00 H new ATOM 108 N LYS A 9 -4.236 4.375 -1.851 1.00 0.00 N ATOM 109 CA LYS A 9 -4.439 3.059 -1.333 1.00 0.00 C ATOM 110 C LYS A 9 -3.989 2.006 -2.340 1.00 0.00 C ATOM 111 O LYS A 9 -4.326 2.079 -3.534 1.00 0.00 O ATOM 112 CB LYS A 9 -5.891 2.854 -0.892 1.00 0.00 C ATOM 113 CG LYS A 9 -6.943 2.976 -1.980 1.00 0.00 C ATOM 114 CD LYS A 9 -8.333 2.880 -1.387 1.00 0.00 C ATOM 115 CE LYS A 9 -9.410 2.910 -2.453 1.00 0.00 C ATOM 116 NZ LYS A 9 -10.756 2.919 -1.854 1.00 0.00 N ATOM 0 H LYS A 9 -4.708 4.561 -2.736 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.820 2.942 -0.443 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.976 1.865 -0.442 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.118 3.580 -0.112 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.828 3.927 -2.500 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.802 2.189 -2.720 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.418 1.958 -0.812 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.488 3.705 -0.692 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.282 3.794 -3.078 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.305 2.042 -3.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.472 2.940 -2.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.885 2.063 -1.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.863 3.761 -1.253 1.00 0.00 H new ATOM 130 N VAL A 10 -3.207 1.071 -1.882 1.00 0.00 N ATOM 131 CA VAL A 10 -2.684 0.017 -2.734 1.00 0.00 C ATOM 132 C VAL A 10 -2.877 -1.345 -2.060 1.00 0.00 C ATOM 133 O VAL A 10 -2.861 -1.436 -0.824 1.00 0.00 O ATOM 134 CB VAL A 10 -1.181 0.267 -3.100 1.00 0.00 C ATOM 135 CG1 VAL A 10 -0.296 0.291 -1.870 1.00 0.00 C ATOM 136 CG2 VAL A 10 -0.670 -0.747 -4.113 1.00 0.00 C ATOM 0 H VAL A 10 -2.908 1.009 -0.909 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.243 0.022 -3.670 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.133 1.253 -3.562 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.737 0.467 -2.169 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.622 1.089 -1.203 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.366 -0.666 -1.352 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.376 -0.539 -4.340 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.759 -1.751 -3.699 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.260 -0.678 -5.027 1.00 0.00 H new ATOM 146 N CYS A 11 -3.084 -2.376 -2.850 1.00 0.00 N ATOM 147 CA CYS A 11 -3.300 -3.706 -2.334 1.00 0.00 C ATOM 148 C CYS A 11 -2.203 -4.660 -2.811 1.00 0.00 C ATOM 149 O CYS A 11 -1.897 -4.736 -4.002 1.00 0.00 O ATOM 150 CB CYS A 11 -4.681 -4.214 -2.759 1.00 0.00 C ATOM 151 SG CYS A 11 -6.065 -3.112 -2.286 1.00 0.00 S ATOM 0 H CYS A 11 -3.107 -2.314 -3.868 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.260 -3.668 -1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.690 -4.346 -3.841 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.846 -5.196 -2.317 1.00 0.00 H new ATOM 156 N ARG A 12 -1.600 -5.349 -1.875 1.00 0.00 N ATOM 157 CA ARG A 12 -0.561 -6.336 -2.131 1.00 0.00 C ATOM 158 C ARG A 12 -0.797 -7.488 -1.162 1.00 0.00 C ATOM 159 O ARG A 12 -1.500 -7.297 -0.163 1.00 0.00 O ATOM 160 CB ARG A 12 0.845 -5.723 -1.917 1.00 0.00 C ATOM 161 CG ARG A 12 1.271 -4.693 -2.965 1.00 0.00 C ATOM 162 CD ARG A 12 1.632 -5.349 -4.290 1.00 0.00 C ATOM 163 NE ARG A 12 2.890 -6.124 -4.205 1.00 0.00 N ATOM 164 CZ ARG A 12 3.243 -7.134 -5.016 1.00 0.00 C ATOM 165 NH1 ARG A 12 2.402 -7.561 -5.969 1.00 0.00 N ATOM 166 NH2 ARG A 12 4.444 -7.714 -4.870 1.00 0.00 N ATOM 0 H ARG A 12 -1.818 -5.242 -0.884 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.604 -6.682 -3.164 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.873 -5.252 -0.935 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.578 -6.530 -1.904 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.463 -3.979 -3.122 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.127 -4.130 -2.594 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.821 -6.008 -4.600 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.731 -4.582 -5.058 1.00 0.00 H new ATOM 0 HE ARG A 12 3.545 -5.869 -3.466 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.490 -7.118 -6.080 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.674 -8.329 -6.583 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.084 -7.387 -4.146 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.718 -8.482 -5.483 1.00 0.00 H new ATOM 180 N PRO A 13 -0.258 -8.693 -1.424 1.00 0.00 N ATOM 181 CA PRO A 13 -0.467 -9.843 -0.534 1.00 0.00 C ATOM 182 C PRO A 13 0.078 -9.573 0.872 1.00 0.00 C ATOM 183 O PRO A 13 -0.645 -9.670 1.869 1.00 0.00 O ATOM 184 CB PRO A 13 0.310 -10.975 -1.209 1.00 0.00 C ATOM 185 CG PRO A 13 0.467 -10.543 -2.627 1.00 0.00 C ATOM 186 CD PRO A 13 0.562 -9.053 -2.598 1.00 0.00 C ATOM 0 HA PRO A 13 -1.524 -10.073 -0.398 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.279 -11.127 -0.733 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.230 -11.919 -1.142 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.360 -10.982 -3.071 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.381 -10.868 -3.230 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.593 -8.716 -2.489 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.175 -8.606 -3.514 1.00 0.00 H new ATOM 194 N ASP A 14 1.331 -9.204 0.945 1.00 0.00 N ATOM 195 CA ASP A 14 1.949 -8.883 2.218 1.00 0.00 C ATOM 196 C ASP A 14 1.820 -7.406 2.510 1.00 0.00 C ATOM 197 O ASP A 14 1.932 -6.581 1.593 1.00 0.00 O ATOM 198 CB ASP A 14 3.427 -9.290 2.258 1.00 0.00 C ATOM 199 CG ASP A 14 3.628 -10.777 2.296 1.00 0.00 C ATOM 200 OD1 ASP A 14 3.449 -11.376 3.371 1.00 0.00 O ATOM 201 OD2 ASP A 14 3.980 -11.375 1.261 1.00 0.00 O ATOM 0 H ASP A 14 1.950 -9.116 0.139 1.00 0.00 H new ATOM 0 HA ASP A 14 1.423 -9.454 2.983 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.933 -8.883 1.383 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.897 -8.843 3.134 1.00 0.00 H new ATOM 206 N PRO A 15 1.571 -7.035 3.787 1.00 0.00 N ATOM 207 CA PRO A 15 1.468 -5.631 4.202 1.00 0.00 C ATOM 208 C PRO A 15 2.761 -4.876 3.928 1.00 0.00 C ATOM 209 O PRO A 15 2.733 -3.698 3.553 1.00 0.00 O ATOM 210 CB PRO A 15 1.189 -5.694 5.711 1.00 0.00 C ATOM 211 CG PRO A 15 1.549 -7.079 6.121 1.00 0.00 C ATOM 212 CD PRO A 15 1.342 -7.953 4.919 1.00 0.00 C ATOM 0 HA PRO A 15 0.689 -5.102 3.653 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.783 -4.957 6.252 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.142 -5.480 5.926 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.584 -7.126 6.459 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.927 -7.411 6.952 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.040 -8.790 4.905 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.337 -8.375 4.897 1.00 0.00 H new ATOM 220 N GLU A 16 3.894 -5.572 4.089 1.00 0.00 N ATOM 221 CA GLU A 16 5.188 -4.989 3.787 1.00 0.00 C ATOM 222 C GLU A 16 5.262 -4.600 2.316 1.00 0.00 C ATOM 223 O GLU A 16 5.679 -3.520 1.996 1.00 0.00 O ATOM 224 CB GLU A 16 6.352 -5.923 4.152 1.00 0.00 C ATOM 225 CG GLU A 16 6.293 -7.300 3.509 1.00 0.00 C ATOM 226 CD GLU A 16 7.587 -8.042 3.628 1.00 0.00 C ATOM 227 OE1 GLU A 16 7.928 -8.509 4.721 1.00 0.00 O ATOM 228 OE2 GLU A 16 8.292 -8.182 2.618 1.00 0.00 O ATOM 0 H GLU A 16 3.931 -6.534 4.426 1.00 0.00 H new ATOM 0 HA GLU A 16 5.289 -4.095 4.403 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.288 -5.443 3.864 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.376 -6.044 5.235 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.499 -7.882 3.977 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.033 -7.195 2.456 1.00 0.00 H new ATOM 235 N GLU A 17 4.782 -5.480 1.443 1.00 0.00 N ATOM 236 CA GLU A 17 4.776 -5.246 0.007 1.00 0.00 C ATOM 237 C GLU A 17 3.868 -4.091 -0.351 1.00 0.00 C ATOM 238 O GLU A 17 4.179 -3.296 -1.240 1.00 0.00 O ATOM 239 CB GLU A 17 4.333 -6.505 -0.730 1.00 0.00 C ATOM 240 CG GLU A 17 5.369 -7.604 -0.754 1.00 0.00 C ATOM 241 CD GLU A 17 6.541 -7.253 -1.637 1.00 0.00 C ATOM 242 OE1 GLU A 17 7.588 -6.803 -1.125 1.00 0.00 O ATOM 243 OE2 GLU A 17 6.426 -7.421 -2.880 1.00 0.00 O ATOM 0 H GLU A 17 4.385 -6.379 1.715 1.00 0.00 H new ATOM 0 HA GLU A 17 5.791 -4.991 -0.298 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.426 -6.886 -0.262 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.076 -6.241 -1.756 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.722 -7.792 0.260 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.911 -8.527 -1.109 1.00 0.00 H new ATOM 250 N ALA A 18 2.752 -4.003 0.335 1.00 0.00 N ATOM 251 CA ALA A 18 1.806 -2.935 0.110 1.00 0.00 C ATOM 252 C ALA A 18 2.440 -1.606 0.473 1.00 0.00 C ATOM 253 O ALA A 18 2.527 -0.687 -0.363 1.00 0.00 O ATOM 254 CB ALA A 18 0.532 -3.181 0.903 1.00 0.00 C ATOM 0 H ALA A 18 2.476 -4.665 1.060 1.00 0.00 H new ATOM 0 HA ALA A 18 1.535 -2.906 -0.945 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.171 -2.368 0.723 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.084 -4.124 0.589 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.768 -3.228 1.966 1.00 0.00 H new ATOM 260 N ARG A 19 2.958 -1.525 1.691 1.00 0.00 N ATOM 261 CA ARG A 19 3.592 -0.311 2.147 1.00 0.00 C ATOM 262 C ARG A 19 4.839 -0.002 1.348 1.00 0.00 C ATOM 263 O ARG A 19 5.102 1.128 1.074 1.00 0.00 O ATOM 264 CB ARG A 19 3.885 -0.314 3.641 1.00 0.00 C ATOM 265 CG ARG A 19 2.640 -0.347 4.506 1.00 0.00 C ATOM 266 CD ARG A 19 2.973 -0.085 5.958 1.00 0.00 C ATOM 267 NE ARG A 19 3.556 1.258 6.154 1.00 0.00 N ATOM 268 CZ ARG A 19 3.851 1.799 7.341 1.00 0.00 C ATOM 269 NH1 ARG A 19 3.576 1.146 8.468 1.00 0.00 N ATOM 270 NH2 ARG A 19 4.427 2.991 7.396 1.00 0.00 N ATOM 0 H ARG A 19 2.949 -2.284 2.372 1.00 0.00 H new ATOM 0 HA ARG A 19 2.870 0.487 1.975 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.505 -1.178 3.879 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.466 0.574 3.890 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.929 0.400 4.153 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.154 -1.318 4.411 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.070 -0.181 6.561 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.674 -0.841 6.312 1.00 0.00 H new ATOM 0 HE ARG A 19 3.748 1.815 5.321 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.137 0.226 8.430 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.804 1.566 9.369 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.644 3.493 6.535 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.653 3.407 8.299 1.00 0.00 H new ATOM 284 N ARG A 20 5.550 -1.031 0.936 1.00 0.00 N ATOM 285 CA ARG A 20 6.770 -0.921 0.117 1.00 0.00 C ATOM 286 C ARG A 20 6.587 0.058 -1.052 1.00 0.00 C ATOM 287 O ARG A 20 7.400 0.973 -1.248 1.00 0.00 O ATOM 288 CB ARG A 20 7.131 -2.302 -0.414 1.00 0.00 C ATOM 289 CG ARG A 20 8.327 -2.354 -1.323 1.00 0.00 C ATOM 290 CD ARG A 20 8.539 -3.764 -1.816 1.00 0.00 C ATOM 291 NE ARG A 20 9.678 -3.869 -2.715 1.00 0.00 N ATOM 292 CZ ARG A 20 10.246 -5.010 -3.092 1.00 0.00 C ATOM 293 NH1 ARG A 20 9.722 -6.177 -2.717 1.00 0.00 N ATOM 294 NH2 ARG A 20 11.324 -4.988 -3.868 1.00 0.00 N ATOM 0 H ARG A 20 5.302 -1.995 1.159 1.00 0.00 H new ATOM 0 HA ARG A 20 7.573 -0.532 0.743 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.312 -2.962 0.434 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.271 -2.702 -0.951 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.181 -1.682 -2.169 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.214 -2.009 -0.791 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.690 -4.426 -0.963 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.641 -4.106 -2.330 1.00 0.00 H new ATOM 0 HE ARG A 20 10.070 -3.002 -3.083 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.882 -6.197 -2.139 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.161 -7.050 -3.008 1.00 0.00 H new ATOM 0 HH21 ARG A 20 11.714 -4.097 -4.173 1.00 0.00 H new ATOM 0 HH22 ARG A 20 11.761 -5.863 -4.158 1.00 0.00 H new ATOM 308 N GLU A 21 5.525 -0.113 -1.809 1.00 0.00 N ATOM 309 CA GLU A 21 5.278 0.783 -2.906 1.00 0.00 C ATOM 310 C GLU A 21 4.470 2.003 -2.475 1.00 0.00 C ATOM 311 O GLU A 21 4.575 3.071 -3.088 1.00 0.00 O ATOM 312 CB GLU A 21 4.682 0.065 -4.123 1.00 0.00 C ATOM 313 CG GLU A 21 3.396 -0.704 -3.885 1.00 0.00 C ATOM 314 CD GLU A 21 2.983 -1.462 -5.124 1.00 0.00 C ATOM 315 OE1 GLU A 21 3.502 -2.578 -5.343 1.00 0.00 O ATOM 316 OE2 GLU A 21 2.171 -0.946 -5.924 1.00 0.00 O ATOM 0 H GLU A 21 4.833 -0.852 -1.685 1.00 0.00 H new ATOM 0 HA GLU A 21 6.247 1.161 -3.233 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.499 0.805 -4.902 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.428 -0.628 -4.511 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.532 -1.400 -3.057 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.604 -0.014 -3.595 1.00 0.00 H new ATOM 323 N ALA A 22 3.682 1.854 -1.419 1.00 0.00 N ATOM 324 CA ALA A 22 2.901 2.967 -0.885 1.00 0.00 C ATOM 325 C ALA A 22 3.792 4.077 -0.312 1.00 0.00 C ATOM 326 O ALA A 22 3.648 5.229 -0.692 1.00 0.00 O ATOM 327 CB ALA A 22 1.923 2.491 0.165 1.00 0.00 C ATOM 0 H ALA A 22 3.565 0.975 -0.914 1.00 0.00 H new ATOM 0 HA ALA A 22 2.343 3.388 -1.722 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.355 3.340 0.545 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.239 1.766 -0.277 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.468 2.023 0.985 1.00 0.00 H new ATOM 333 N GLU A 23 4.756 3.703 0.552 1.00 0.00 N ATOM 334 CA GLU A 23 5.661 4.656 1.256 1.00 0.00 C ATOM 335 C GLU A 23 6.376 5.560 0.259 1.00 0.00 C ATOM 336 O GLU A 23 6.666 6.716 0.549 1.00 0.00 O ATOM 337 CB GLU A 23 6.753 3.920 2.077 1.00 0.00 C ATOM 338 CG GLU A 23 6.279 2.891 3.109 1.00 0.00 C ATOM 339 CD GLU A 23 5.415 3.440 4.207 1.00 0.00 C ATOM 340 OE1 GLU A 23 4.183 3.420 4.076 1.00 0.00 O ATOM 341 OE2 GLU A 23 5.953 3.874 5.254 1.00 0.00 O ATOM 0 H GLU A 23 4.936 2.727 0.788 1.00 0.00 H new ATOM 0 HA GLU A 23 5.027 5.239 1.925 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.419 3.415 1.377 1.00 0.00 H new ATOM 0 HB3 GLU A 23 7.348 4.671 2.597 1.00 0.00 H new ATOM 0 HG2 GLU A 23 5.726 2.108 2.590 1.00 0.00 H new ATOM 0 HG3 GLU A 23 7.154 2.420 3.558 1.00 0.00 H new ATOM 348 N GLU A 24 6.639 5.011 -0.914 1.00 0.00 N ATOM 349 CA GLU A 24 7.348 5.694 -1.982 1.00 0.00 C ATOM 350 C GLU A 24 6.559 6.924 -2.459 1.00 0.00 C ATOM 351 O GLU A 24 7.131 7.964 -2.772 1.00 0.00 O ATOM 352 CB GLU A 24 7.555 4.720 -3.151 1.00 0.00 C ATOM 353 CG GLU A 24 8.411 5.258 -4.287 1.00 0.00 C ATOM 354 CD GLU A 24 9.849 5.466 -3.879 1.00 0.00 C ATOM 355 OE1 GLU A 24 10.689 4.590 -4.170 1.00 0.00 O ATOM 356 OE2 GLU A 24 10.178 6.500 -3.267 1.00 0.00 O ATOM 0 H GLU A 24 6.360 4.060 -1.155 1.00 0.00 H new ATOM 0 HA GLU A 24 8.314 6.033 -1.607 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.015 3.809 -2.769 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.580 4.442 -3.550 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.372 4.564 -5.127 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.995 6.204 -4.635 1.00 0.00 H new ATOM 363 N ARG A 25 5.250 6.799 -2.490 1.00 0.00 N ATOM 364 CA ARG A 25 4.398 7.874 -2.970 1.00 0.00 C ATOM 365 C ARG A 25 3.827 8.655 -1.800 1.00 0.00 C ATOM 366 O ARG A 25 3.714 9.873 -1.849 1.00 0.00 O ATOM 367 CB ARG A 25 3.266 7.314 -3.840 1.00 0.00 C ATOM 368 CG ARG A 25 3.744 6.502 -5.041 1.00 0.00 C ATOM 369 CD ARG A 25 4.608 7.334 -5.980 1.00 0.00 C ATOM 370 NE ARG A 25 5.086 6.553 -7.129 1.00 0.00 N ATOM 371 CZ ARG A 25 5.228 7.032 -8.377 1.00 0.00 C ATOM 372 NH1 ARG A 25 4.822 8.264 -8.680 1.00 0.00 N ATOM 373 NH2 ARG A 25 5.750 6.267 -9.324 1.00 0.00 N ATOM 0 H ARG A 25 4.748 5.964 -2.189 1.00 0.00 H new ATOM 0 HA ARG A 25 5.001 8.548 -3.579 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.625 6.685 -3.222 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.653 8.142 -4.196 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.312 5.639 -4.693 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.882 6.117 -5.586 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.035 8.189 -6.337 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.462 7.730 -5.431 1.00 0.00 H new ATOM 0 HE ARG A 25 5.328 5.575 -6.968 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.399 8.853 -7.962 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.934 8.619 -9.630 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.044 5.315 -9.106 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.858 6.630 -10.271 1.00 0.00 H new ATOM 387 N CYS A 26 3.475 7.942 -0.758 1.00 0.00 N ATOM 388 CA CYS A 26 2.912 8.528 0.435 1.00 0.00 C ATOM 389 C CYS A 26 3.998 9.216 1.270 1.00 0.00 C ATOM 390 O CYS A 26 4.193 10.425 1.167 1.00 0.00 O ATOM 391 CB CYS A 26 2.178 7.457 1.244 1.00 0.00 C ATOM 392 SG CYS A 26 0.851 6.619 0.322 1.00 0.00 S ATOM 0 H CYS A 26 3.572 6.928 -0.713 1.00 0.00 H new ATOM 0 HA CYS A 26 2.191 9.294 0.147 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.899 6.712 1.582 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.753 7.917 2.136 1.00 0.00 H new HETATM 397 N NH2 A 27 4.711 8.463 2.080 1.00 0.00 N TER 400 NH2 A 27