USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 174 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 Set 1.1: A 1 ASP N :NH3+ -133:sc= -0.0156 (180deg=-0.178) USER MOD Set 1.2: A 3 HIS : no HD1:sc= 0 X(o=-0.016,f=0.0047) USER MOD Single : A 2 THR OG1 : rot 160:sc= -1.7! USER MOD Single : A 15 HIS : no HD1:sc= -3.38! C(o=-3.4!,f=-5.9!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl -160:sc= -0.218 (180deg=-0.84) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 33:sc= 0.259 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -9.304 -7.626 0.488 1.00 0.00 N ATOM 2 CA ASP A 1 -8.857 -6.412 1.219 1.00 0.00 C ATOM 3 C ASP A 1 -8.653 -5.240 0.266 1.00 0.00 C ATOM 4 O ASP A 1 -9.119 -4.131 0.525 1.00 0.00 O ATOM 5 CB ASP A 1 -7.549 -6.737 1.941 1.00 0.00 C ATOM 6 CG ASP A 1 -7.698 -7.887 2.917 1.00 0.00 C ATOM 7 OD1 ASP A 1 -8.510 -7.766 3.858 1.00 0.00 O ATOM 8 OD2 ASP A 1 -7.001 -8.909 2.742 1.00 0.00 O ATOM 0 H1 ASP A 1 -10.110 -8.054 0.986 1.00 0.00 H new ATOM 0 H2 ASP A 1 -9.593 -7.364 -0.476 1.00 0.00 H new ATOM 0 H3 ASP A 1 -8.523 -8.311 0.441 1.00 0.00 H new ATOM 0 HA ASP A 1 -9.624 -6.122 1.937 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.783 -6.985 1.206 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -7.203 -5.853 2.476 1.00 0.00 H new ATOM 15 N THR A 2 -7.947 -5.497 -0.831 1.00 0.00 N ATOM 16 CA THR A 2 -7.663 -4.475 -1.833 1.00 0.00 C ATOM 17 C THR A 2 -8.894 -4.167 -2.680 1.00 0.00 C ATOM 18 O THR A 2 -8.896 -4.363 -3.896 1.00 0.00 O ATOM 19 CB THR A 2 -6.508 -4.906 -2.759 1.00 0.00 C ATOM 20 OG1 THR A 2 -5.410 -5.384 -1.976 1.00 0.00 O ATOM 21 CG2 THR A 2 -6.043 -3.746 -3.627 1.00 0.00 C ATOM 0 H THR A 2 -7.558 -6.414 -1.050 1.00 0.00 H new ATOM 0 HA THR A 2 -7.371 -3.576 -1.291 1.00 0.00 H new ATOM 0 HB THR A 2 -6.872 -5.702 -3.408 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.828 -5.941 -2.534 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.228 -4.077 -4.271 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.872 -3.397 -4.242 1.00 0.00 H new ATOM 0 HG23 THR A 2 -5.695 -2.932 -2.991 1.00 0.00 H new ATOM 29 N HIS A 3 -9.937 -3.678 -2.028 1.00 0.00 N ATOM 30 CA HIS A 3 -11.174 -3.329 -2.712 1.00 0.00 C ATOM 31 C HIS A 3 -11.558 -1.888 -2.405 1.00 0.00 C ATOM 32 O HIS A 3 -11.750 -1.076 -3.310 1.00 0.00 O ATOM 33 CB HIS A 3 -12.302 -4.271 -2.289 1.00 0.00 C ATOM 34 CG HIS A 3 -11.990 -5.718 -2.518 1.00 0.00 C ATOM 35 ND1 HIS A 3 -11.687 -6.237 -3.759 1.00 0.00 N ATOM 36 CD2 HIS A 3 -11.935 -6.759 -1.653 1.00 0.00 C ATOM 37 CE1 HIS A 3 -11.462 -7.534 -3.650 1.00 0.00 C ATOM 38 NE2 HIS A 3 -11.605 -7.875 -2.382 1.00 0.00 N ATOM 0 H HIS A 3 -9.952 -3.513 -1.022 1.00 0.00 H new ATOM 0 HA HIS A 3 -11.015 -3.432 -3.785 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -12.516 -4.117 -1.231 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -13.207 -4.011 -2.839 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -12.117 -6.719 -0.589 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -11.205 -8.201 -4.459 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -11.489 -8.816 -2.005 1.00 0.00 H new ATOM 47 N PHE A 4 -11.652 -1.578 -1.118 1.00 0.00 N ATOM 48 CA PHE A 4 -11.997 -0.230 -0.675 1.00 0.00 C ATOM 49 C PHE A 4 -11.302 0.101 0.652 1.00 0.00 C ATOM 50 O PHE A 4 -11.949 0.521 1.612 1.00 0.00 O ATOM 51 CB PHE A 4 -13.518 -0.093 -0.531 1.00 0.00 C ATOM 52 CG PHE A 4 -13.979 1.312 -0.244 1.00 0.00 C ATOM 53 CD1 PHE A 4 -13.550 2.373 -1.028 1.00 0.00 C ATOM 54 CD2 PHE A 4 -14.838 1.569 0.812 1.00 0.00 C ATOM 55 CE1 PHE A 4 -13.972 3.662 -0.762 1.00 0.00 C ATOM 56 CE2 PHE A 4 -15.264 2.855 1.082 1.00 0.00 C ATOM 57 CZ PHE A 4 -14.829 3.904 0.294 1.00 0.00 C ATOM 0 H PHE A 4 -11.494 -2.242 -0.360 1.00 0.00 H new ATOM 0 HA PHE A 4 -11.650 0.479 -1.427 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.993 -0.441 -1.448 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -13.858 -0.748 0.272 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -12.879 2.190 -1.855 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -15.179 0.753 1.432 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -13.632 4.480 -1.380 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -15.936 3.040 1.907 1.00 0.00 H new ATOM 0 HZ PHE A 4 -15.159 4.911 0.504 1.00 0.00 H new ATOM 67 N PRO A 5 -9.971 -0.093 0.734 1.00 0.00 N ATOM 68 CA PRO A 5 -9.209 0.179 1.954 1.00 0.00 C ATOM 69 C PRO A 5 -8.991 1.672 2.190 1.00 0.00 C ATOM 70 O PRO A 5 -9.850 2.493 1.871 1.00 0.00 O ATOM 71 CB PRO A 5 -7.865 -0.530 1.717 1.00 0.00 C ATOM 72 CG PRO A 5 -8.022 -1.295 0.442 1.00 0.00 C ATOM 73 CD PRO A 5 -9.099 -0.598 -0.332 1.00 0.00 C ATOM 0 HA PRO A 5 -9.737 -0.173 2.840 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.051 0.191 1.642 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.624 -1.197 2.545 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.088 -1.312 -0.119 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.294 -2.332 0.641 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -8.701 0.208 -0.948 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.626 -1.279 -1.000 1.00 0.00 H new ATOM 81 N ILE A 6 -7.835 2.013 2.758 1.00 0.00 N ATOM 82 CA ILE A 6 -7.497 3.402 3.048 1.00 0.00 C ATOM 83 C ILE A 6 -6.627 4.018 1.953 1.00 0.00 C ATOM 84 O ILE A 6 -6.822 5.174 1.576 1.00 0.00 O ATOM 85 CB ILE A 6 -6.768 3.523 4.401 1.00 0.00 C ATOM 86 CG1 ILE A 6 -5.550 2.594 4.434 1.00 0.00 C ATOM 87 CG2 ILE A 6 -7.722 3.207 5.543 1.00 0.00 C ATOM 88 CD1 ILE A 6 -4.769 2.654 5.731 1.00 0.00 C ATOM 0 H ILE A 6 -7.115 1.342 3.027 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.439 3.949 3.092 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.418 4.548 4.522 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.882 1.569 4.268 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.886 2.852 3.609 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.195 3.296 6.493 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.557 3.908 5.524 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.099 2.190 5.431 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.923 1.969 5.678 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.405 3.669 5.890 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.417 2.367 6.559 1.00 0.00 H new ATOM 100 N CYS A 7 -5.665 3.244 1.455 1.00 0.00 N ATOM 101 CA CYS A 7 -4.755 3.715 0.411 1.00 0.00 C ATOM 102 C CYS A 7 -3.923 4.903 0.893 1.00 0.00 C ATOM 103 O CYS A 7 -3.726 5.874 0.161 1.00 0.00 O ATOM 104 CB CYS A 7 -5.529 4.098 -0.856 1.00 0.00 C ATOM 105 SG CYS A 7 -6.093 2.684 -1.867 1.00 0.00 S ATOM 0 H CYS A 7 -5.495 2.285 1.758 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.077 2.895 0.175 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.398 4.691 -0.569 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.896 4.737 -1.472 1.00 0.00 H new ATOM 110 N ILE A 8 -3.430 4.817 2.127 1.00 0.00 N ATOM 111 CA ILE A 8 -2.612 5.881 2.702 1.00 0.00 C ATOM 112 C ILE A 8 -1.172 5.791 2.210 1.00 0.00 C ATOM 113 O ILE A 8 -0.663 4.703 1.945 1.00 0.00 O ATOM 114 CB ILE A 8 -2.627 5.850 4.243 1.00 0.00 C ATOM 115 CG1 ILE A 8 -1.920 4.598 4.767 1.00 0.00 C ATOM 116 CG2 ILE A 8 -4.057 5.904 4.751 1.00 0.00 C ATOM 117 CD1 ILE A 8 -1.868 4.512 6.278 1.00 0.00 C ATOM 0 H ILE A 8 -3.583 4.022 2.747 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.049 6.823 2.372 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.089 6.723 4.613 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.429 3.716 4.380 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.903 4.576 4.376 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.057 5.882 5.841 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.531 6.823 4.407 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.611 5.046 4.370 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.352 3.598 6.573 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.332 5.375 6.673 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.882 4.501 6.677 1.00 0.00 H new ATOM 129 N PHE A 9 -0.528 6.945 2.082 1.00 0.00 N ATOM 130 CA PHE A 9 0.855 7.013 1.613 1.00 0.00 C ATOM 131 C PHE A 9 1.765 6.092 2.428 1.00 0.00 C ATOM 132 O PHE A 9 1.698 6.064 3.657 1.00 0.00 O ATOM 133 CB PHE A 9 1.357 8.459 1.684 1.00 0.00 C ATOM 134 CG PHE A 9 2.725 8.668 1.092 1.00 0.00 C ATOM 135 CD1 PHE A 9 3.070 8.104 -0.128 1.00 0.00 C ATOM 136 CD2 PHE A 9 3.663 9.441 1.757 1.00 0.00 C ATOM 137 CE1 PHE A 9 4.326 8.307 -0.670 1.00 0.00 C ATOM 138 CE2 PHE A 9 4.919 9.649 1.218 1.00 0.00 C ATOM 139 CZ PHE A 9 5.250 9.082 0.004 1.00 0.00 C ATOM 0 H PHE A 9 -0.942 7.852 2.297 1.00 0.00 H new ATOM 0 HA PHE A 9 0.882 6.673 0.578 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.647 9.104 1.166 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.373 8.775 2.727 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.350 7.500 -0.660 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.410 9.886 2.708 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.584 7.860 -1.619 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.640 10.255 1.746 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.231 9.244 -0.419 1.00 0.00 H new ATOM 149 N CYS A 10 2.612 5.344 1.722 1.00 0.00 N ATOM 150 CA CYS A 10 3.548 4.405 2.342 1.00 0.00 C ATOM 151 C CYS A 10 4.643 4.002 1.356 1.00 0.00 C ATOM 152 O CYS A 10 4.359 3.444 0.296 1.00 0.00 O ATOM 153 CB CYS A 10 2.815 3.139 2.795 1.00 0.00 C ATOM 154 SG CYS A 10 1.839 3.305 4.319 1.00 0.00 S ATOM 0 H CYS A 10 2.669 5.371 0.704 1.00 0.00 H new ATOM 0 HA CYS A 10 3.994 4.904 3.202 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.152 2.817 1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.549 2.346 2.939 1.00 0.00 H new ATOM 159 N CYS A 11 5.896 4.267 1.708 1.00 0.00 N ATOM 160 CA CYS A 11 7.013 3.907 0.841 1.00 0.00 C ATOM 161 C CYS A 11 7.541 2.517 1.172 1.00 0.00 C ATOM 162 O CYS A 11 7.811 2.205 2.331 1.00 0.00 O ATOM 163 CB CYS A 11 8.146 4.928 0.958 1.00 0.00 C ATOM 164 SG CYS A 11 9.632 4.477 0.003 1.00 0.00 S ATOM 0 H CYS A 11 6.163 4.725 2.579 1.00 0.00 H new ATOM 0 HA CYS A 11 6.642 3.905 -0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.786 5.899 0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.418 5.039 2.008 1.00 0.00 H new ATOM 169 N GLY A 12 7.707 1.691 0.142 1.00 0.00 N ATOM 170 CA GLY A 12 8.228 0.354 0.344 1.00 0.00 C ATOM 171 C GLY A 12 9.670 0.398 0.799 1.00 0.00 C ATOM 172 O GLY A 12 10.580 0.547 -0.026 1.00 0.00 O ATOM 0 H GLY A 12 7.490 1.925 -0.827 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.624 -0.167 1.087 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.153 -0.214 -0.583 1.00 0.00 H new ATOM 176 N CYS A 13 9.855 0.304 2.118 1.00 0.00 N ATOM 177 CA CYS A 13 11.175 0.371 2.749 1.00 0.00 C ATOM 178 C CYS A 13 12.026 -0.850 2.525 1.00 0.00 C ATOM 179 O CYS A 13 13.227 -0.757 2.272 1.00 0.00 O ATOM 180 CB CYS A 13 11.024 0.476 4.277 1.00 0.00 C ATOM 181 SG CYS A 13 10.462 -1.083 5.102 1.00 0.00 S ATOM 0 H CYS A 13 9.090 0.179 2.781 1.00 0.00 H new ATOM 0 HA CYS A 13 11.653 1.239 2.294 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.982 0.773 4.704 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.313 1.270 4.505 1.00 0.00 H new ATOM 186 N CYS A 14 11.424 -1.982 2.791 1.00 0.00 N ATOM 187 CA CYS A 14 12.145 -3.216 2.803 1.00 0.00 C ATOM 188 C CYS A 14 11.621 -4.255 1.816 1.00 0.00 C ATOM 189 O CYS A 14 12.369 -4.704 0.949 1.00 0.00 O ATOM 190 CB CYS A 14 12.057 -3.674 4.248 1.00 0.00 C ATOM 191 SG CYS A 14 12.160 -2.256 5.426 1.00 0.00 S ATOM 0 H CYS A 14 10.430 -2.067 3.003 1.00 0.00 H new ATOM 0 HA CYS A 14 13.173 -3.081 2.467 1.00 0.00 H new ATOM 0 HB2 CYS A 14 11.119 -4.208 4.403 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.863 -4.378 4.456 1.00 0.00 H new ATOM 196 N HIS A 15 10.349 -4.635 1.926 1.00 0.00 N ATOM 197 CA HIS A 15 9.798 -5.616 0.997 1.00 0.00 C ATOM 198 C HIS A 15 9.997 -5.095 -0.420 1.00 0.00 C ATOM 199 O HIS A 15 10.936 -5.491 -1.110 1.00 0.00 O ATOM 200 CB HIS A 15 8.316 -5.872 1.274 1.00 0.00 C ATOM 201 CG HIS A 15 7.793 -7.105 0.603 1.00 0.00 C ATOM 202 ND1 HIS A 15 7.920 -7.338 -0.750 1.00 0.00 N ATOM 203 CD2 HIS A 15 7.142 -8.181 1.108 1.00 0.00 C ATOM 204 CE1 HIS A 15 7.369 -8.501 -1.049 1.00 0.00 C ATOM 205 NE2 HIS A 15 6.890 -9.032 0.060 1.00 0.00 N ATOM 0 H HIS A 15 9.697 -4.289 2.630 1.00 0.00 H new ATOM 0 HA HIS A 15 10.315 -6.567 1.124 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.164 -5.960 2.350 1.00 0.00 H new ATOM 0 HB3 HIS A 15 7.737 -5.011 0.940 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.872 -8.340 2.142 1.00 0.00 H new ATOM 0 HE1 HIS A 15 7.319 -8.942 -2.034 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.410 -9.929 0.128 1.00 0.00 H new ATOM 214 N ARG A 16 9.148 -4.156 -0.823 1.00 0.00 N ATOM 215 CA ARG A 16 9.284 -3.528 -2.130 1.00 0.00 C ATOM 216 C ARG A 16 10.142 -2.286 -1.992 1.00 0.00 C ATOM 217 O ARG A 16 9.766 -1.367 -1.281 1.00 0.00 O ATOM 218 CB ARG A 16 7.929 -3.115 -2.709 1.00 0.00 C ATOM 219 CG ARG A 16 7.055 -4.271 -3.146 1.00 0.00 C ATOM 220 CD ARG A 16 6.455 -5.001 -1.958 1.00 0.00 C ATOM 221 NE ARG A 16 5.628 -4.119 -1.137 1.00 0.00 N ATOM 222 CZ ARG A 16 4.485 -3.575 -1.548 1.00 0.00 C ATOM 223 NH1 ARG A 16 4.019 -3.834 -2.763 1.00 0.00 N ATOM 224 NH2 ARG A 16 3.805 -2.772 -0.742 1.00 0.00 N ATOM 0 H ARG A 16 8.364 -3.815 -0.267 1.00 0.00 H new ATOM 0 HA ARG A 16 9.740 -4.254 -2.803 1.00 0.00 H new ATOM 0 HB2 ARG A 16 7.391 -2.532 -1.962 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.098 -2.460 -3.564 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.255 -3.901 -3.787 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.644 -4.968 -3.742 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.853 -5.837 -2.312 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.255 -5.420 -1.348 1.00 0.00 H new ATOM 0 HE ARG A 16 5.946 -3.907 -0.191 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.537 -4.453 -3.387 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.142 -3.415 -3.073 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.158 -2.571 0.194 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.929 -2.355 -1.057 1.00 0.00 H new ATOM 238 N SER A 17 11.276 -2.242 -2.671 1.00 0.00 N ATOM 239 CA SER A 17 12.139 -1.068 -2.601 1.00 0.00 C ATOM 240 C SER A 17 11.569 0.031 -3.488 1.00 0.00 C ATOM 241 O SER A 17 12.235 0.511 -4.407 1.00 0.00 O ATOM 242 CB SER A 17 13.563 -1.420 -3.035 1.00 0.00 C ATOM 243 OG SER A 17 14.113 -2.432 -2.208 1.00 0.00 O ATOM 0 H SER A 17 11.620 -2.993 -3.270 1.00 0.00 H new ATOM 0 HA SER A 17 12.178 -0.715 -1.571 1.00 0.00 H new ATOM 0 HB2 SER A 17 13.558 -1.756 -4.072 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.190 -0.530 -2.992 1.00 0.00 H new ATOM 0 HG SER A 17 15.023 -2.640 -2.507 1.00 0.00 H new ATOM 249 N LYS A 18 10.317 0.407 -3.224 1.00 0.00 N ATOM 250 CA LYS A 18 9.647 1.430 -4.029 1.00 0.00 C ATOM 251 C LYS A 18 8.676 2.260 -3.197 1.00 0.00 C ATOM 252 O LYS A 18 7.806 1.711 -2.525 1.00 0.00 O ATOM 253 CB LYS A 18 8.873 0.764 -5.170 1.00 0.00 C ATOM 254 CG LYS A 18 9.714 -0.168 -6.027 1.00 0.00 C ATOM 255 CD LYS A 18 8.845 -0.983 -6.971 1.00 0.00 C ATOM 256 CE LYS A 18 9.677 -1.934 -7.815 1.00 0.00 C ATOM 257 NZ LYS A 18 8.834 -2.729 -8.749 1.00 0.00 N ATOM 0 H LYS A 18 9.751 0.023 -2.467 1.00 0.00 H new ATOM 0 HA LYS A 18 10.417 2.093 -4.423 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.040 0.201 -4.750 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.446 1.539 -5.806 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.434 0.414 -6.603 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.286 -0.838 -5.386 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.114 -1.551 -6.395 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.285 -0.312 -7.622 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.412 -1.366 -8.384 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.231 -2.609 -7.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.439 -3.365 -9.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.149 -3.291 -8.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.325 -2.087 -9.389 1.00 0.00 H new ATOM 271 N CYS A 19 8.804 3.583 -3.273 1.00 0.00 N ATOM 272 CA CYS A 19 7.908 4.476 -2.544 1.00 0.00 C ATOM 273 C CYS A 19 6.541 4.545 -3.221 1.00 0.00 C ATOM 274 O CYS A 19 6.450 4.669 -4.443 1.00 0.00 O ATOM 275 CB CYS A 19 8.504 5.883 -2.442 1.00 0.00 C ATOM 276 SG CYS A 19 9.893 6.035 -1.271 1.00 0.00 S ATOM 0 H CYS A 19 9.515 4.058 -3.829 1.00 0.00 H new ATOM 0 HA CYS A 19 7.785 4.072 -1.539 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.844 6.192 -3.431 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.717 6.576 -2.144 1.00 0.00 H new ATOM 281 N GLY A 20 5.485 4.474 -2.419 1.00 0.00 N ATOM 282 CA GLY A 20 4.136 4.538 -2.953 1.00 0.00 C ATOM 283 C GLY A 20 3.109 4.759 -1.865 1.00 0.00 C ATOM 284 O GLY A 20 3.386 5.445 -0.889 1.00 0.00 O ATOM 0 H GLY A 20 5.539 4.373 -1.405 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.072 5.346 -3.682 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.911 3.612 -3.482 1.00 0.00 H new ATOM 288 N MET A 21 1.927 4.176 -2.025 1.00 0.00 N ATOM 289 CA MET A 21 0.864 4.319 -1.035 1.00 0.00 C ATOM 290 C MET A 21 0.321 2.958 -0.606 1.00 0.00 C ATOM 291 O MET A 21 -0.207 2.206 -1.423 1.00 0.00 O ATOM 292 CB MET A 21 -0.271 5.175 -1.601 1.00 0.00 C ATOM 293 CG MET A 21 0.157 6.590 -1.960 1.00 0.00 C ATOM 294 SD MET A 21 -1.180 7.558 -2.687 1.00 0.00 S ATOM 295 CE MET A 21 -1.540 6.592 -4.153 1.00 0.00 C ATOM 0 H MET A 21 1.680 3.600 -2.830 1.00 0.00 H new ATOM 0 HA MET A 21 1.286 4.810 -0.158 1.00 0.00 H new ATOM 0 HB2 MET A 21 -0.673 4.689 -2.490 1.00 0.00 H new ATOM 0 HB3 MET A 21 -1.079 5.222 -0.871 1.00 0.00 H new ATOM 0 HG2 MET A 21 0.519 7.094 -1.064 1.00 0.00 H new ATOM 0 HG3 MET A 21 0.991 6.546 -2.660 1.00 0.00 H new ATOM 0 HE1 MET A 21 -2.070 7.212 -4.876 1.00 0.00 H new ATOM 0 HE2 MET A 21 -0.608 6.237 -4.593 1.00 0.00 H new ATOM 0 HE3 MET A 21 -2.162 5.738 -3.883 1.00 0.00 H new ATOM 305 N CYS A 22 0.443 2.657 0.687 1.00 0.00 N ATOM 306 CA CYS A 22 -0.050 1.394 1.227 1.00 0.00 C ATOM 307 C CYS A 22 -1.570 1.423 1.323 1.00 0.00 C ATOM 308 O CYS A 22 -2.142 2.337 1.919 1.00 0.00 O ATOM 309 CB CYS A 22 0.549 1.127 2.611 1.00 0.00 C ATOM 310 SG CYS A 22 0.094 2.368 3.867 1.00 0.00 S ATOM 0 H CYS A 22 0.878 3.270 1.377 1.00 0.00 H new ATOM 0 HA CYS A 22 0.254 0.592 0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.225 0.144 2.952 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.635 1.093 2.525 1.00 0.00 H new ATOM 315 N CYS A 23 -2.224 0.429 0.737 1.00 0.00 N ATOM 316 CA CYS A 23 -3.678 0.369 0.772 1.00 0.00 C ATOM 317 C CYS A 23 -4.160 -0.971 1.315 1.00 0.00 C ATOM 318 O CYS A 23 -5.009 -1.022 2.203 1.00 0.00 O ATOM 319 CB CYS A 23 -4.255 0.611 -0.623 1.00 0.00 C ATOM 320 SG CYS A 23 -6.013 1.087 -0.616 1.00 0.00 S ATOM 0 H CYS A 23 -1.776 -0.339 0.237 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.030 1.154 1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.678 1.394 -1.114 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.135 -0.294 -1.218 1.00 0.00 H new ATOM 325 N LYS A 24 -3.615 -2.056 0.773 1.00 0.00 N ATOM 326 CA LYS A 24 -3.998 -3.399 1.201 1.00 0.00 C ATOM 327 C LYS A 24 -3.725 -3.585 2.692 1.00 0.00 C ATOM 328 O LYS A 24 -2.662 -3.212 3.187 1.00 0.00 O ATOM 329 CB LYS A 24 -3.232 -4.455 0.400 1.00 0.00 C ATOM 330 CG LYS A 24 -2.987 -4.066 -1.050 1.00 0.00 C ATOM 331 CD LYS A 24 -2.213 -5.145 -1.793 1.00 0.00 C ATOM 332 CE LYS A 24 -1.922 -4.735 -3.228 1.00 0.00 C ATOM 333 NZ LYS A 24 -1.190 -5.797 -3.973 1.00 0.00 N ATOM 0 H LYS A 24 -2.908 -2.033 0.038 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.066 -3.521 1.019 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.273 -4.640 0.884 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.788 -5.392 0.426 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.941 -3.893 -1.548 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.433 -3.128 -1.088 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.276 -5.345 -1.274 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.785 -6.073 -1.788 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.859 -4.513 -3.739 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.333 -3.818 -3.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.011 -5.478 -4.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.284 -5.991 -3.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.763 -6.665 -3.993 1.00 0.00 H new ATOM 347 N THR A 25 -4.690 -4.163 3.400 1.00 0.00 N ATOM 348 CA THR A 25 -4.550 -4.396 4.834 1.00 0.00 C ATOM 349 C THR A 25 -3.382 -5.332 5.127 1.00 0.00 C ATOM 350 O THR A 25 -2.488 -4.936 5.903 1.00 0.00 O ATOM 351 CB THR A 25 -5.834 -4.994 5.439 1.00 0.00 C ATOM 352 OG1 THR A 25 -6.135 -6.247 4.813 1.00 0.00 O ATOM 353 CG2 THR A 25 -7.008 -4.042 5.264 1.00 0.00 C ATOM 354 OXT THR A 25 -3.372 -6.454 4.579 1.00 0.00 O ATOM 0 H THR A 25 -5.576 -4.478 3.005 1.00 0.00 H new ATOM 0 HA THR A 25 -4.361 -3.425 5.292 1.00 0.00 H new ATOM 0 HB THR A 25 -5.667 -5.151 6.505 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.301 -6.696 4.561 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.904 -4.485 5.699 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.790 -3.099 5.765 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.173 -3.859 4.202 1.00 0.00 H new TER 362 THR A 25