USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 212 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 6 HIS :FLIP no HD1:sc= -2.4! C(o=-4.6!,f=-2.4!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.544 K(o=-0.54,f=-3.1!) USER MOD Single : A 19 LYS NZ :NH3+ -122:sc= -0.0357 (180deg=-0.589) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 3 -3.718 9.271 -3.909 1.00 0.00 N ATOM 23 CA CYS A 3 -3.461 7.899 -3.383 1.00 0.00 C ATOM 24 C CYS A 3 -2.923 7.974 -1.951 1.00 0.00 C ATOM 25 O CYS A 3 -2.784 9.040 -1.385 1.00 0.00 O ATOM 26 CB CYS A 3 -2.409 7.301 -4.315 1.00 0.00 C ATOM 27 SG CYS A 3 -1.028 8.457 -4.485 1.00 0.00 S ATOM 0 HA CYS A 3 -4.368 7.296 -3.354 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.054 6.350 -3.918 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.847 7.095 -5.291 1.00 0.00 H new ATOM 32 N LEU A 4 -2.616 6.850 -1.364 1.00 0.00 N ATOM 33 CA LEU A 4 -2.083 6.859 0.028 1.00 0.00 C ATOM 34 C LEU A 4 -0.576 6.576 0.008 1.00 0.00 C ATOM 35 O LEU A 4 -0.044 6.126 -0.979 1.00 0.00 O ATOM 36 CB LEU A 4 -2.837 5.737 0.746 1.00 0.00 C ATOM 37 CG LEU A 4 -4.343 5.927 0.558 1.00 0.00 C ATOM 38 CD1 LEU A 4 -5.014 4.562 0.429 1.00 0.00 C ATOM 39 CD2 LEU A 4 -4.923 6.658 1.770 1.00 0.00 C ATOM 0 H LEU A 4 -2.711 5.927 -1.787 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.221 7.819 0.525 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.531 4.769 0.351 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.590 5.741 1.808 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.523 6.513 -0.343 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.087 4.695 0.295 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.604 4.035 -0.432 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.831 3.980 1.332 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.996 6.793 1.634 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.742 6.071 2.670 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.445 7.632 1.870 1.00 0.00 H new ATOM 51 N PRO A 5 0.059 6.856 1.105 1.00 0.00 N ATOM 52 CA PRO A 5 1.531 6.637 1.225 1.00 0.00 C ATOM 53 C PRO A 5 1.867 5.146 1.186 1.00 0.00 C ATOM 54 O PRO A 5 1.011 4.303 1.369 1.00 0.00 O ATOM 55 CB PRO A 5 1.849 7.202 2.606 1.00 0.00 C ATOM 56 CG PRO A 5 0.556 7.092 3.342 1.00 0.00 C ATOM 57 CD PRO A 5 -0.509 7.397 2.340 1.00 0.00 C ATOM 0 HA PRO A 5 2.095 7.101 0.416 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.639 6.635 3.098 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.189 8.236 2.547 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.427 6.093 3.758 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.520 7.792 4.176 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.455 6.920 2.595 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.701 8.467 2.264 1.00 0.00 H new ATOM 65 N HIS A 6 3.113 4.809 0.968 1.00 0.00 N ATOM 66 CA HIS A 6 3.499 3.386 0.938 1.00 0.00 C ATOM 67 C HIS A 6 3.840 2.913 2.355 1.00 0.00 C ATOM 68 O HIS A 6 4.745 2.142 2.576 1.00 0.00 O ATOM 69 CB HIS A 6 4.709 3.301 -0.012 1.00 0.00 C ATOM 70 CG HIS A 6 5.993 3.546 0.738 1.00 0.00 C ATOM 71 ND1 HIS A 6 6.822 2.700 1.432 1.00 0.00 N flip ATOM 72 CD2 HIS A 6 6.569 4.799 0.832 1.00 0.00 C flip ATOM 73 CE1 HIS A 6 7.895 3.411 1.948 1.00 0.00 C flip ATOM 74 NE2 HIS A 6 7.693 4.670 1.560 1.00 0.00 N flip ATOM 0 H HIS A 6 3.875 5.469 0.810 1.00 0.00 H new ATOM 0 HA HIS A 6 2.696 2.739 0.584 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.739 2.319 -0.484 1.00 0.00 H new ATOM 0 HB3 HIS A 6 4.603 4.035 -0.811 1.00 0.00 H new ATOM 0 HD2 HIS A 6 6.187 5.713 0.401 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.716 3.028 2.536 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.317 5.444 1.788 1.00 0.00 H new ATOM 82 N LEU A 7 3.101 3.365 3.316 1.00 0.00 N ATOM 83 CA LEU A 7 3.353 2.964 4.714 1.00 0.00 C ATOM 84 C LEU A 7 2.074 3.123 5.539 1.00 0.00 C ATOM 85 O LEU A 7 2.111 3.361 6.730 1.00 0.00 O ATOM 86 CB LEU A 7 4.444 3.920 5.205 1.00 0.00 C ATOM 87 CG LEU A 7 5.573 3.141 5.890 1.00 0.00 C ATOM 88 CD1 LEU A 7 5.056 2.505 7.180 1.00 0.00 C ATOM 89 CD2 LEU A 7 6.098 2.045 4.959 1.00 0.00 C ATOM 0 H LEU A 7 2.319 4.007 3.189 1.00 0.00 H new ATOM 0 HA LEU A 7 3.660 1.922 4.805 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.844 4.487 4.364 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.017 4.641 5.902 1.00 0.00 H new ATOM 0 HG LEU A 7 6.383 3.832 6.123 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.863 1.953 7.662 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.698 3.285 7.852 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.238 1.823 6.947 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.899 1.498 5.456 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.288 1.358 4.713 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.481 2.497 4.044 1.00 0.00 H new ATOM 101 N LYS A 8 0.943 2.990 4.909 1.00 0.00 N ATOM 102 CA LYS A 8 -0.343 3.129 5.645 1.00 0.00 C ATOM 103 C LYS A 8 -1.304 2.023 5.213 1.00 0.00 C ATOM 104 O LYS A 8 -1.229 1.524 4.108 1.00 0.00 O ATOM 105 CB LYS A 8 -0.883 4.500 5.242 1.00 0.00 C ATOM 106 CG LYS A 8 -1.994 4.916 6.207 1.00 0.00 C ATOM 107 CD LYS A 8 -2.735 6.126 5.639 1.00 0.00 C ATOM 108 CE LYS A 8 -4.208 5.768 5.423 1.00 0.00 C ATOM 109 NZ LYS A 8 -4.955 6.603 6.405 1.00 0.00 N ATOM 0 H LYS A 8 0.853 2.790 3.913 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.220 3.046 6.725 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.080 5.237 5.256 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.267 4.466 4.222 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.688 4.089 6.358 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.571 5.159 7.182 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.652 6.971 6.323 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.282 6.433 4.696 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.521 5.985 4.402 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.385 4.706 5.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.974 6.413 6.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.641 6.370 7.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.773 7.609 6.215 1.00 0.00 H new ATOM 123 N ARG A 9 -2.203 1.628 6.070 1.00 0.00 N ATOM 124 CA ARG A 9 -3.152 0.550 5.686 1.00 0.00 C ATOM 125 C ARG A 9 -3.965 0.977 4.463 1.00 0.00 C ATOM 126 O ARG A 9 -4.257 2.142 4.276 1.00 0.00 O ATOM 127 CB ARG A 9 -4.060 0.356 6.902 1.00 0.00 C ATOM 128 CG ARG A 9 -5.175 -0.631 6.551 1.00 0.00 C ATOM 129 CD ARG A 9 -4.861 -2.000 7.162 1.00 0.00 C ATOM 130 NE ARG A 9 -5.650 -2.974 6.353 1.00 0.00 N ATOM 131 CZ ARG A 9 -6.715 -3.533 6.860 1.00 0.00 C ATOM 132 NH1 ARG A 9 -6.741 -3.856 8.124 1.00 0.00 N ATOM 133 NH2 ARG A 9 -7.749 -3.775 6.103 1.00 0.00 N ATOM 0 H ARG A 9 -2.321 2.002 7.012 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.639 -0.374 5.419 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.481 -0.018 7.746 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.487 1.311 7.207 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.130 -0.264 6.927 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.270 -0.718 5.469 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.794 -2.219 7.113 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.146 -2.038 8.213 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.357 -3.203 5.403 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.930 -3.672 8.714 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.572 -4.293 8.522 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.726 -3.527 5.114 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.581 -4.212 6.500 1.00 0.00 H new ATOM 147 N CYS A 10 -4.328 0.047 3.623 1.00 0.00 N ATOM 148 CA CYS A 10 -5.112 0.410 2.410 1.00 0.00 C ATOM 149 C CYS A 10 -6.332 -0.502 2.264 1.00 0.00 C ATOM 150 O CYS A 10 -6.282 -1.676 2.569 1.00 0.00 O ATOM 151 CB CYS A 10 -4.144 0.202 1.240 1.00 0.00 C ATOM 152 SG CYS A 10 -3.937 -1.570 0.918 1.00 0.00 S ATOM 0 H CYS A 10 -4.116 -0.946 3.724 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.490 1.431 2.456 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.525 0.700 0.349 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.179 0.654 1.470 1.00 0.00 H new ATOM 157 N LYS A 11 -7.423 0.024 1.782 1.00 0.00 N ATOM 158 CA LYS A 11 -8.633 -0.821 1.599 1.00 0.00 C ATOM 159 C LYS A 11 -8.559 -1.522 0.239 1.00 0.00 C ATOM 160 O LYS A 11 -9.308 -2.436 -0.044 1.00 0.00 O ATOM 161 CB LYS A 11 -9.811 0.152 1.644 1.00 0.00 C ATOM 162 CG LYS A 11 -11.117 -0.613 1.422 1.00 0.00 C ATOM 163 CD LYS A 11 -12.305 0.324 1.654 1.00 0.00 C ATOM 164 CE LYS A 11 -12.459 1.259 0.452 1.00 0.00 C ATOM 165 NZ LYS A 11 -13.543 0.653 -0.371 1.00 0.00 N ATOM 0 H LYS A 11 -7.528 1.001 1.508 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.728 -1.595 2.361 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.837 0.664 2.606 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.692 0.919 0.878 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.148 -1.013 0.409 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.173 -1.463 2.102 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.217 -0.256 1.797 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.151 0.905 2.563 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.721 2.269 0.768 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.529 1.333 -0.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.707 1.238 -1.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.263 -0.305 -0.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.417 0.602 0.190 1.00 0.00 H new ATOM 179 N ALA A 12 -7.652 -1.099 -0.602 1.00 0.00 N ATOM 180 CA ALA A 12 -7.516 -1.735 -1.945 1.00 0.00 C ATOM 181 C ALA A 12 -6.132 -1.434 -2.533 1.00 0.00 C ATOM 182 O ALA A 12 -5.663 -0.316 -2.496 1.00 0.00 O ATOM 183 CB ALA A 12 -8.613 -1.098 -2.798 1.00 0.00 C ATOM 0 H ALA A 12 -6.998 -0.339 -0.416 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.614 -2.820 -1.902 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.579 -1.515 -3.805 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.586 -1.304 -2.352 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -8.457 -0.020 -2.846 1.00 0.00 H new ATOM 189 N ASP A 13 -5.478 -2.424 -3.072 1.00 0.00 N ATOM 190 CA ASP A 13 -4.126 -2.201 -3.662 1.00 0.00 C ATOM 191 C ASP A 13 -4.080 -0.872 -4.425 1.00 0.00 C ATOM 192 O ASP A 13 -3.045 -0.244 -4.537 1.00 0.00 O ATOM 193 CB ASP A 13 -3.929 -3.371 -4.622 1.00 0.00 C ATOM 194 CG ASP A 13 -4.091 -4.687 -3.860 1.00 0.00 C ATOM 195 OD1 ASP A 13 -4.305 -4.632 -2.660 1.00 0.00 O ATOM 196 OD2 ASP A 13 -3.995 -5.730 -4.488 1.00 0.00 O ATOM 0 H ASP A 13 -5.822 -3.383 -3.130 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.348 -2.150 -2.900 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.655 -3.316 -5.433 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.939 -3.320 -5.076 1.00 0.00 H new ATOM 201 N ASN A 14 -5.191 -0.445 -4.959 1.00 0.00 N ATOM 202 CA ASN A 14 -5.210 0.838 -5.726 1.00 0.00 C ATOM 203 C ASN A 14 -5.423 2.040 -4.795 1.00 0.00 C ATOM 204 O ASN A 14 -5.716 3.131 -5.242 1.00 0.00 O ATOM 205 CB ASN A 14 -6.383 0.701 -6.697 1.00 0.00 C ATOM 206 CG ASN A 14 -6.214 -0.571 -7.532 1.00 0.00 C ATOM 207 OD1 ASN A 14 -6.314 -1.667 -7.017 1.00 0.00 O ATOM 208 ND2 ASN A 14 -5.963 -0.472 -8.810 1.00 0.00 N ATOM 0 H ASN A 14 -6.088 -0.927 -4.899 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.264 1.013 -6.239 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -7.322 0.664 -6.145 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.431 1.573 -7.350 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.851 -1.314 -9.375 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.879 0.447 -9.243 1.00 0.00 H new ATOM 215 N ASP A 15 -5.269 1.861 -3.510 1.00 0.00 N ATOM 216 CA ASP A 15 -5.453 3.011 -2.574 1.00 0.00 C ATOM 217 C ASP A 15 -4.099 3.638 -2.231 1.00 0.00 C ATOM 218 O ASP A 15 -4.003 4.804 -1.904 1.00 0.00 O ATOM 219 CB ASP A 15 -6.110 2.419 -1.335 1.00 0.00 C ATOM 220 CG ASP A 15 -7.439 3.129 -1.067 1.00 0.00 C ATOM 221 OD1 ASP A 15 -7.551 4.288 -1.430 1.00 0.00 O ATOM 222 OD2 ASP A 15 -8.320 2.502 -0.504 1.00 0.00 O ATOM 0 H ASP A 15 -5.025 0.974 -3.069 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.062 3.803 -3.009 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.279 1.351 -1.476 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.449 2.526 -0.475 1.00 0.00 H new ATOM 227 N CYS A 16 -3.053 2.867 -2.316 1.00 0.00 N ATOM 228 CA CYS A 16 -1.693 3.394 -2.005 1.00 0.00 C ATOM 229 C CYS A 16 -1.150 4.188 -3.193 1.00 0.00 C ATOM 230 O CYS A 16 -1.703 4.166 -4.275 1.00 0.00 O ATOM 231 CB CYS A 16 -0.854 2.138 -1.789 1.00 0.00 C ATOM 232 SG CYS A 16 -1.654 1.096 -0.545 1.00 0.00 S ATOM 0 H CYS A 16 -3.081 1.885 -2.590 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.686 4.064 -1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.749 1.591 -2.726 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.150 2.408 -1.463 1.00 0.00 H new ATOM 237 N CYS A 17 -0.068 4.885 -2.998 1.00 0.00 N ATOM 238 CA CYS A 17 0.520 5.677 -4.110 1.00 0.00 C ATOM 239 C CYS A 17 1.469 4.799 -4.922 1.00 0.00 C ATOM 240 O CYS A 17 1.871 5.154 -6.012 1.00 0.00 O ATOM 241 CB CYS A 17 1.288 6.813 -3.438 1.00 0.00 C ATOM 242 SG CYS A 17 0.129 8.085 -2.873 1.00 0.00 S ATOM 0 H CYS A 17 0.436 4.940 -2.113 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.239 6.056 -4.794 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.860 6.428 -2.594 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.004 7.245 -4.138 1.00 0.00 H new ATOM 247 N GLY A 18 1.829 3.650 -4.411 1.00 0.00 N ATOM 248 CA GLY A 18 2.745 2.767 -5.180 1.00 0.00 C ATOM 249 C GLY A 18 1.927 1.680 -5.870 1.00 0.00 C ATOM 250 O GLY A 18 2.450 0.873 -6.611 1.00 0.00 O ATOM 0 H GLY A 18 1.530 3.291 -3.504 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.296 3.349 -5.919 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.482 2.318 -4.514 1.00 0.00 H new ATOM 254 N LYS A 19 0.645 1.641 -5.621 1.00 0.00 N ATOM 255 CA LYS A 19 -0.193 0.590 -6.255 1.00 0.00 C ATOM 256 C LYS A 19 0.323 -0.779 -5.821 1.00 0.00 C ATOM 257 O LYS A 19 0.009 -1.795 -6.409 1.00 0.00 O ATOM 258 CB LYS A 19 -0.010 0.786 -7.762 1.00 0.00 C ATOM 259 CG LYS A 19 -1.321 0.462 -8.480 1.00 0.00 C ATOM 260 CD LYS A 19 -1.211 -0.905 -9.157 1.00 0.00 C ATOM 261 CE LYS A 19 -0.237 -0.816 -10.335 1.00 0.00 C ATOM 262 NZ LYS A 19 -0.985 -0.086 -11.397 1.00 0.00 N ATOM 0 H LYS A 19 0.147 2.288 -5.010 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.244 0.654 -5.974 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.288 1.813 -7.973 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.788 0.141 -8.129 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.147 0.461 -7.768 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.540 1.230 -9.222 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.865 -1.650 -8.441 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.191 -1.230 -9.506 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.673 -0.284 -10.056 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.064 -1.807 -10.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.037 -0.675 -12.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.947 0.123 -11.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.494 0.804 -11.618 1.00 0.00 H new ATOM 276 N LYS A 20 1.120 -0.806 -4.786 1.00 0.00 N ATOM 277 CA LYS A 20 1.668 -2.095 -4.298 1.00 0.00 C ATOM 278 C LYS A 20 1.420 -2.234 -2.797 1.00 0.00 C ATOM 279 O LYS A 20 2.330 -2.147 -1.989 1.00 0.00 O ATOM 280 CB LYS A 20 3.168 -2.031 -4.592 1.00 0.00 C ATOM 281 CG LYS A 20 3.716 -0.664 -4.174 1.00 0.00 C ATOM 282 CD LYS A 20 5.240 -0.665 -4.305 1.00 0.00 C ATOM 283 CE LYS A 20 5.807 0.620 -3.698 1.00 0.00 C ATOM 284 NZ LYS A 20 6.730 1.162 -4.733 1.00 0.00 N ATOM 0 H LYS A 20 1.414 0.016 -4.258 1.00 0.00 H new ATOM 0 HA LYS A 20 1.199 -2.952 -4.780 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.688 -2.823 -4.053 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.348 -2.197 -5.654 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.287 0.119 -4.800 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.429 -0.444 -3.146 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.658 -1.534 -3.798 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.525 -0.740 -5.354 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.013 1.330 -3.466 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.335 0.417 -2.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.158 2.045 -4.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.479 0.467 -4.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.199 1.353 -5.606 1.00 0.00 H new ATOM 298 N CYS A 21 0.196 -2.460 -2.413 1.00 0.00 N ATOM 299 CA CYS A 21 -0.093 -2.625 -0.969 1.00 0.00 C ATOM 300 C CYS A 21 0.265 -4.064 -0.580 1.00 0.00 C ATOM 301 O CYS A 21 -0.058 -4.996 -1.291 1.00 0.00 O ATOM 302 CB CYS A 21 -1.588 -2.364 -0.816 1.00 0.00 C ATOM 303 SG CYS A 21 -1.937 -1.846 0.883 1.00 0.00 S ATOM 0 H CYS A 21 -0.610 -2.537 -3.034 1.00 0.00 H new ATOM 0 HA CYS A 21 0.475 -1.949 -0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.907 -1.592 -1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.152 -3.265 -1.056 1.00 0.00 H new ATOM 308 N LYS A 22 0.957 -4.266 0.504 1.00 0.00 N ATOM 309 CA LYS A 22 1.353 -5.660 0.866 1.00 0.00 C ATOM 310 C LYS A 22 0.421 -6.276 1.917 1.00 0.00 C ATOM 311 O LYS A 22 0.435 -5.896 3.072 1.00 0.00 O ATOM 312 CB LYS A 22 2.773 -5.531 1.415 1.00 0.00 C ATOM 313 CG LYS A 22 3.754 -5.351 0.257 1.00 0.00 C ATOM 314 CD LYS A 22 4.820 -6.444 0.314 1.00 0.00 C ATOM 315 CE LYS A 22 6.005 -6.047 -0.570 1.00 0.00 C ATOM 316 NZ LYS A 22 6.854 -7.268 -0.647 1.00 0.00 N ATOM 0 H LYS A 22 1.264 -3.539 1.150 1.00 0.00 H new ATOM 0 HA LYS A 22 1.292 -6.323 0.003 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.836 -4.681 2.094 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.033 -6.419 1.991 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.223 -5.396 -0.694 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.223 -4.369 0.313 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.152 -6.590 1.342 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.402 -7.392 -0.024 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.672 -5.735 -1.560 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.555 -5.210 -0.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.688 -7.074 -1.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.162 -7.538 0.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.306 -8.046 -1.067 1.00 0.00 H new ATOM 330 N ARG A 23 -0.364 -7.245 1.498 1.00 0.00 N ATOM 331 CA ARG A 23 -1.306 -7.956 2.409 1.00 0.00 C ATOM 332 C ARG A 23 -0.540 -8.994 3.248 1.00 0.00 C ATOM 333 O ARG A 23 0.618 -9.264 3.000 1.00 0.00 O ATOM 334 CB ARG A 23 -2.318 -8.620 1.456 1.00 0.00 C ATOM 335 CG ARG A 23 -2.058 -10.126 1.307 1.00 0.00 C ATOM 336 CD ARG A 23 -2.826 -10.886 2.393 1.00 0.00 C ATOM 337 NE ARG A 23 -4.005 -11.469 1.697 1.00 0.00 N ATOM 338 CZ ARG A 23 -4.751 -12.354 2.302 1.00 0.00 C ATOM 339 NH1 ARG A 23 -4.408 -12.808 3.477 1.00 0.00 N ATOM 340 NH2 ARG A 23 -5.840 -12.788 1.731 1.00 0.00 N ATOM 0 H ARG A 23 -0.386 -7.577 0.534 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.800 -7.299 3.125 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.329 -8.461 1.831 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.263 -8.143 0.477 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.372 -10.464 0.320 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.991 -10.332 1.390 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.208 -11.664 2.842 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.134 -10.219 3.199 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.231 -11.177 0.746 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.556 -12.472 3.925 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.992 -13.499 3.947 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.109 -12.436 0.812 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.423 -13.479 2.203 1.00 0.00 H new ATOM 438 N LYS A 30 -3.514 -4.800 2.976 1.00 0.00 N ATOM 439 CA LYS A 30 -2.959 -4.624 4.352 1.00 0.00 C ATOM 440 C LYS A 30 -2.344 -3.237 4.489 1.00 0.00 C ATOM 441 O LYS A 30 -2.996 -2.304 4.907 1.00 0.00 O ATOM 442 CB LYS A 30 -1.905 -5.682 4.584 1.00 0.00 C ATOM 443 CG LYS A 30 -2.561 -6.984 5.087 1.00 0.00 C ATOM 444 CD LYS A 30 -3.483 -6.713 6.280 1.00 0.00 C ATOM 445 CE LYS A 30 -2.708 -5.995 7.389 1.00 0.00 C ATOM 446 NZ LYS A 30 -2.640 -6.981 8.502 1.00 0.00 N ATOM 0 HA LYS A 30 -3.754 -4.725 5.090 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.361 -5.874 3.659 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.177 -5.327 5.314 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.132 -7.443 4.279 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.788 -7.696 5.376 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.330 -6.104 5.964 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.888 -7.652 6.657 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.712 -5.707 7.053 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.216 -5.082 7.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.123 -6.565 9.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.603 -7.231 8.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.146 -7.837 8.178 1.00 0.00 H new ATOM 460 N ARG A 31 -1.098 -3.086 4.131 1.00 0.00 N ATOM 461 CA ARG A 31 -0.463 -1.740 4.241 1.00 0.00 C ATOM 462 C ARG A 31 0.335 -1.424 2.980 1.00 0.00 C ATOM 463 O ARG A 31 0.904 -2.296 2.354 1.00 0.00 O ATOM 464 CB ARG A 31 0.463 -1.822 5.454 1.00 0.00 C ATOM 465 CG ARG A 31 1.028 -0.433 5.756 1.00 0.00 C ATOM 466 CD ARG A 31 2.440 -0.569 6.330 1.00 0.00 C ATOM 467 NE ARG A 31 2.521 0.468 7.397 1.00 0.00 N ATOM 468 CZ ARG A 31 2.370 0.130 8.649 1.00 0.00 C ATOM 469 NH1 ARG A 31 1.185 -0.176 9.101 1.00 0.00 N ATOM 470 NH2 ARG A 31 3.403 0.095 9.448 1.00 0.00 N ATOM 0 H ARG A 31 -0.497 -3.827 3.771 1.00 0.00 H new ATOM 0 HA ARG A 31 -1.206 -0.950 4.354 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.084 -2.200 6.318 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.275 -2.523 5.259 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.050 0.168 4.847 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.384 0.087 6.466 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.607 -1.567 6.735 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.196 -0.406 5.562 1.00 0.00 H new ATOM 0 HE ARG A 31 2.694 1.442 7.149 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.379 -0.151 8.477 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.065 -0.440 10.079 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.330 0.332 9.094 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.283 -0.169 10.426 1.00 0.00 H new ATOM 484 N CYS A 32 0.381 -0.178 2.603 1.00 0.00 N ATOM 485 CA CYS A 32 1.146 0.207 1.383 1.00 0.00 C ATOM 486 C CYS A 32 2.648 0.075 1.646 1.00 0.00 C ATOM 487 O CYS A 32 3.136 0.490 2.675 1.00 0.00 O ATOM 488 CB CYS A 32 0.774 1.667 1.133 1.00 0.00 C ATOM 489 SG CYS A 32 -1.020 1.858 1.212 1.00 0.00 S ATOM 0 H CYS A 32 -0.079 0.593 3.087 1.00 0.00 H new ATOM 0 HA CYS A 32 0.913 -0.426 0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.251 2.306 1.876 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.141 1.984 0.157 1.00 0.00 H new ATOM 494 N ARG A 33 3.388 -0.504 0.735 1.00 0.00 N ATOM 495 CA ARG A 33 4.861 -0.649 0.961 1.00 0.00 C ATOM 496 C ARG A 33 5.595 -0.711 -0.381 1.00 0.00 C ATOM 497 O ARG A 33 5.479 -1.724 -1.052 1.00 0.00 O ATOM 498 CB ARG A 33 5.033 -1.969 1.725 1.00 0.00 C ATOM 499 CG ARG A 33 3.950 -2.096 2.801 1.00 0.00 C ATOM 500 CD ARG A 33 4.174 -3.376 3.610 1.00 0.00 C ATOM 501 NE ARG A 33 2.812 -3.815 4.032 1.00 0.00 N ATOM 502 CZ ARG A 33 2.671 -4.891 4.756 1.00 0.00 C ATOM 503 NH1 ARG A 33 3.569 -5.837 4.703 1.00 0.00 N ATOM 504 NH2 ARG A 33 1.628 -5.024 5.528 1.00 0.00 N ATOM 505 OXT ARG A 33 6.262 0.254 -0.711 1.00 0.00 O ATOM 0 H ARG A 33 3.042 -0.880 -0.148 1.00 0.00 H new ATOM 0 HA ARG A 33 5.272 0.194 1.517 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.971 -2.810 1.034 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.021 -2.007 2.185 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.975 -1.228 3.460 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.964 -2.115 2.337 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.666 -4.141 3.009 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.813 -3.190 4.473 1.00 0.00 H new ATOM 0 HE ARG A 33 1.992 -3.275 3.755 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.382 -5.735 4.095 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.458 -6.678 5.269 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.924 -4.287 5.565 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.517 -5.865 6.094 1.00 0.00 H new