USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 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 : no HE2:sc= -11.9! C(o=-12!,f=-16!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.428) USER MOD Single : A 14 ASN : amide:sc= -0.299 K(o=-0.3,f=-5.1!) USER MOD Single : A 19 LYS NZ :NH3+ -160:sc= -1.17 (180deg=-2.32) USER MOD Single : A 20 LYS NZ :NH3+ -127:sc= -0.0243 (180deg=-0.231) 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 -3.735 9.399 -3.682 1.00 0.00 N ATOM 23 CA CYS A 3 -3.630 7.980 -3.233 1.00 0.00 C ATOM 24 C CYS A 3 -3.093 7.916 -1.800 1.00 0.00 C ATOM 25 O CYS A 3 -2.760 8.923 -1.207 1.00 0.00 O ATOM 26 CB CYS A 3 -2.651 7.321 -4.206 1.00 0.00 C ATOM 27 SG CYS A 3 -1.219 8.401 -4.470 1.00 0.00 S ATOM 0 HA CYS A 3 -4.597 7.477 -3.231 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.324 6.359 -3.810 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.147 7.123 -5.156 1.00 0.00 H new ATOM 32 N LEU A 4 -3.003 6.739 -1.241 1.00 0.00 N ATOM 33 CA LEU A 4 -2.485 6.613 0.151 1.00 0.00 C ATOM 34 C LEU A 4 -0.957 6.527 0.129 1.00 0.00 C ATOM 35 O LEU A 4 -0.364 6.249 -0.892 1.00 0.00 O ATOM 36 CB LEU A 4 -3.086 5.314 0.702 1.00 0.00 C ATOM 37 CG LEU A 4 -4.611 5.400 0.714 1.00 0.00 C ATOM 38 CD1 LEU A 4 -5.189 4.039 1.108 1.00 0.00 C ATOM 39 CD2 LEU A 4 -5.057 6.451 1.732 1.00 0.00 C ATOM 0 H LEU A 4 -3.266 5.861 -1.688 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.756 7.470 0.768 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.767 4.470 0.091 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.717 5.134 1.712 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.967 5.680 -0.277 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.278 4.095 1.118 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.871 3.286 0.387 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.831 3.765 2.100 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.145 6.511 1.740 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.702 6.170 2.724 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.642 7.421 1.459 1.00 0.00 H new ATOM 51 N PRO A 5 -0.374 6.767 1.263 1.00 0.00 N ATOM 52 CA PRO A 5 1.109 6.726 1.400 1.00 0.00 C ATOM 53 C PRO A 5 1.633 5.305 1.173 1.00 0.00 C ATOM 54 O PRO A 5 0.886 4.346 1.190 1.00 0.00 O ATOM 55 CB PRO A 5 1.335 7.156 2.847 1.00 0.00 C ATOM 56 CG PRO A 5 0.056 6.802 3.524 1.00 0.00 C ATOM 57 CD PRO A 5 -1.024 7.091 2.530 1.00 0.00 C ATOM 0 HA PRO A 5 1.625 7.358 0.677 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.182 6.634 3.292 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.545 8.223 2.920 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.046 5.752 3.818 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.081 7.389 4.432 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.909 6.479 2.701 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.344 8.132 2.568 1.00 0.00 H new ATOM 65 N HIS A 6 2.911 5.164 0.955 1.00 0.00 N ATOM 66 CA HIS A 6 3.481 3.824 0.720 1.00 0.00 C ATOM 67 C HIS A 6 3.884 3.167 2.043 1.00 0.00 C ATOM 68 O HIS A 6 4.847 2.433 2.122 1.00 0.00 O ATOM 69 CB HIS A 6 4.697 4.066 -0.178 1.00 0.00 C ATOM 70 CG HIS A 6 5.500 2.801 -0.303 1.00 0.00 C ATOM 71 ND1 HIS A 6 6.883 2.812 -0.384 1.00 0.00 N ATOM 72 CD2 HIS A 6 5.132 1.481 -0.353 1.00 0.00 C ATOM 73 CE1 HIS A 6 7.293 1.535 -0.475 1.00 0.00 C ATOM 74 NE2 HIS A 6 6.265 0.682 -0.460 1.00 0.00 N ATOM 0 H HIS A 6 3.584 5.930 0.931 1.00 0.00 H new ATOM 0 HA HIS A 6 2.766 3.145 0.255 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.372 4.400 -1.163 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.316 4.860 0.239 1.00 0.00 H new ATOM 0 HD1 HIS A 6 7.481 3.638 -0.376 1.00 0.00 H new ATOM 0 HD2 HIS A 6 4.116 1.117 -0.315 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.328 1.235 -0.551 1.00 0.00 H new ATOM 82 N LEU A 7 3.135 3.412 3.075 1.00 0.00 N ATOM 83 CA LEU A 7 3.449 2.800 4.383 1.00 0.00 C ATOM 84 C LEU A 7 2.232 2.839 5.316 1.00 0.00 C ATOM 85 O LEU A 7 2.361 2.711 6.518 1.00 0.00 O ATOM 86 CB LEU A 7 4.597 3.630 4.958 1.00 0.00 C ATOM 87 CG LEU A 7 5.935 2.942 4.678 1.00 0.00 C ATOM 88 CD1 LEU A 7 7.032 3.631 5.486 1.00 0.00 C ATOM 89 CD2 LEU A 7 5.854 1.469 5.089 1.00 0.00 C ATOM 0 H LEU A 7 2.313 4.015 3.066 1.00 0.00 H new ATOM 0 HA LEU A 7 3.721 1.750 4.277 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.592 4.627 4.516 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.462 3.757 6.032 1.00 0.00 H new ATOM 0 HG LEU A 7 6.161 3.008 3.614 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.988 3.145 5.290 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.093 4.680 5.197 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.800 3.561 6.549 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.808 0.982 4.888 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.628 1.400 6.153 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.068 0.975 4.519 1.00 0.00 H new ATOM 101 N LYS A 8 1.054 3.008 4.783 1.00 0.00 N ATOM 102 CA LYS A 8 -0.154 3.045 5.656 1.00 0.00 C ATOM 103 C LYS A 8 -1.160 1.992 5.198 1.00 0.00 C ATOM 104 O LYS A 8 -1.136 1.548 4.068 1.00 0.00 O ATOM 105 CB LYS A 8 -0.732 4.449 5.480 1.00 0.00 C ATOM 106 CG LYS A 8 -1.800 4.706 6.543 1.00 0.00 C ATOM 107 CD LYS A 8 -1.559 6.074 7.183 1.00 0.00 C ATOM 108 CE LYS A 8 -0.614 5.918 8.374 1.00 0.00 C ATOM 109 NZ LYS A 8 0.016 7.257 8.546 1.00 0.00 N ATOM 0 H LYS A 8 0.875 3.122 3.785 1.00 0.00 H new ATOM 0 HA LYS A 8 0.082 2.832 6.699 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.062 5.192 5.562 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.164 4.552 4.485 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.792 4.672 6.093 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.768 3.926 7.303 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.130 6.759 6.452 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.505 6.507 7.509 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.156 5.619 9.271 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.136 5.150 8.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.679 7.228 9.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.531 7.512 7.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.721 7.966 8.732 1.00 0.00 H new ATOM 123 N ARG A 9 -2.044 1.585 6.065 1.00 0.00 N ATOM 124 CA ARG A 9 -3.042 0.558 5.663 1.00 0.00 C ATOM 125 C ARG A 9 -3.757 0.998 4.385 1.00 0.00 C ATOM 126 O ARG A 9 -3.875 2.174 4.103 1.00 0.00 O ATOM 127 CB ARG A 9 -4.024 0.470 6.833 1.00 0.00 C ATOM 128 CG ARG A 9 -4.979 -0.705 6.610 1.00 0.00 C ATOM 129 CD ARG A 9 -4.756 -1.759 7.698 1.00 0.00 C ATOM 130 NE ARG A 9 -5.832 -2.767 7.487 1.00 0.00 N ATOM 131 CZ ARG A 9 -6.548 -3.179 8.497 1.00 0.00 C ATOM 132 NH1 ARG A 9 -6.076 -3.095 9.711 1.00 0.00 N ATOM 133 NH2 ARG A 9 -7.738 -3.675 8.294 1.00 0.00 N ATOM 0 H ARG A 9 -2.118 1.916 7.027 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.582 -0.408 5.454 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.481 0.338 7.769 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.587 1.399 6.920 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.012 -0.357 6.632 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.811 -1.142 5.626 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.769 -2.212 7.611 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.818 -1.318 8.693 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.009 -3.135 6.553 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.146 -2.707 9.871 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.637 -3.417 10.500 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.108 -3.741 7.346 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.298 -3.997 9.084 1.00 0.00 H new ATOM 147 N CYS A 10 -4.229 0.067 3.603 1.00 0.00 N ATOM 148 CA CYS A 10 -4.927 0.446 2.342 1.00 0.00 C ATOM 149 C CYS A 10 -6.222 -0.350 2.180 1.00 0.00 C ATOM 150 O CYS A 10 -6.259 -1.546 2.393 1.00 0.00 O ATOM 151 CB CYS A 10 -3.944 0.094 1.224 1.00 0.00 C ATOM 152 SG CYS A 10 -3.844 -1.706 1.042 1.00 0.00 S ATOM 0 H CYS A 10 -4.162 -0.935 3.781 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.204 1.500 2.332 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.267 0.546 0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.959 0.501 1.451 1.00 0.00 H new ATOM 157 N LYS A 11 -7.277 0.301 1.787 1.00 0.00 N ATOM 158 CA LYS A 11 -8.565 -0.421 1.589 1.00 0.00 C ATOM 159 C LYS A 11 -8.579 -1.062 0.199 1.00 0.00 C ATOM 160 O LYS A 11 -9.459 -1.829 -0.137 1.00 0.00 O ATOM 161 CB LYS A 11 -9.648 0.652 1.702 1.00 0.00 C ATOM 162 CG LYS A 11 -10.309 0.568 3.079 1.00 0.00 C ATOM 163 CD LYS A 11 -9.334 1.068 4.147 1.00 0.00 C ATOM 164 CE LYS A 11 -10.121 1.621 5.338 1.00 0.00 C ATOM 165 NZ LYS A 11 -10.890 0.457 5.864 1.00 0.00 N ATOM 0 H LYS A 11 -7.306 1.302 1.594 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.718 -1.218 2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.212 1.640 1.556 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.394 0.514 0.920 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.219 1.167 3.094 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.601 -0.460 3.291 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.686 0.254 4.472 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.689 1.843 3.732 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.454 2.029 6.097 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.786 2.428 5.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.192 0.653 6.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.727 0.296 5.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.288 -0.391 5.852 1.00 0.00 H new ATOM 179 N ALA A 12 -7.600 -0.750 -0.609 1.00 0.00 N ATOM 180 CA ALA A 12 -7.538 -1.335 -1.976 1.00 0.00 C ATOM 181 C ALA A 12 -6.091 -1.334 -2.475 1.00 0.00 C ATOM 182 O ALA A 12 -5.404 -0.334 -2.416 1.00 0.00 O ATOM 183 CB ALA A 12 -8.411 -0.422 -2.839 1.00 0.00 C ATOM 0 H ALA A 12 -6.838 -0.112 -0.378 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.885 -2.368 -2.006 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.417 -0.788 -3.866 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.429 -0.418 -2.450 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -8.010 0.591 -2.817 1.00 0.00 H new ATOM 189 N ASP A 13 -5.622 -2.451 -2.954 1.00 0.00 N ATOM 190 CA ASP A 13 -4.216 -2.530 -3.446 1.00 0.00 C ATOM 191 C ASP A 13 -3.832 -1.261 -4.217 1.00 0.00 C ATOM 192 O ASP A 13 -2.691 -0.844 -4.205 1.00 0.00 O ATOM 193 CB ASP A 13 -4.195 -3.745 -4.377 1.00 0.00 C ATOM 194 CG ASP A 13 -4.744 -4.966 -3.638 1.00 0.00 C ATOM 195 OD1 ASP A 13 -5.837 -4.870 -3.103 1.00 0.00 O ATOM 196 OD2 ASP A 13 -4.064 -5.979 -3.620 1.00 0.00 O ATOM 0 H ASP A 13 -6.154 -3.318 -3.027 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.504 -2.621 -2.626 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.794 -3.545 -5.266 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.177 -3.939 -4.715 1.00 0.00 H new ATOM 201 N ASN A 14 -4.765 -0.652 -4.900 1.00 0.00 N ATOM 202 CA ASN A 14 -4.432 0.576 -5.680 1.00 0.00 C ATOM 203 C ASN A 14 -4.627 1.846 -4.837 1.00 0.00 C ATOM 204 O ASN A 14 -4.254 2.928 -5.246 1.00 0.00 O ATOM 205 CB ASN A 14 -5.392 0.565 -6.871 1.00 0.00 C ATOM 206 CG ASN A 14 -6.829 0.710 -6.375 1.00 0.00 C ATOM 207 OD1 ASN A 14 -7.392 -0.216 -5.829 1.00 0.00 O ATOM 208 ND2 ASN A 14 -7.455 1.843 -6.548 1.00 0.00 N ATOM 0 H ASN A 14 -5.739 -0.950 -4.952 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.388 0.580 -5.993 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.149 1.379 -7.554 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.282 -0.364 -7.430 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.416 1.949 -6.224 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.982 2.622 -7.007 1.00 0.00 H new ATOM 215 N ASP A 15 -5.204 1.735 -3.670 1.00 0.00 N ATOM 216 CA ASP A 15 -5.402 2.955 -2.829 1.00 0.00 C ATOM 217 C ASP A 15 -4.055 3.556 -2.426 1.00 0.00 C ATOM 218 O ASP A 15 -3.965 4.707 -2.059 1.00 0.00 O ATOM 219 CB ASP A 15 -6.163 2.489 -1.600 1.00 0.00 C ATOM 220 CG ASP A 15 -7.480 3.261 -1.488 1.00 0.00 C ATOM 221 OD1 ASP A 15 -7.471 4.328 -0.894 1.00 0.00 O ATOM 222 OD2 ASP A 15 -8.475 2.775 -1.998 1.00 0.00 O ATOM 0 H ASP A 15 -5.544 0.863 -3.265 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.946 3.729 -3.370 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.361 1.419 -1.667 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.560 2.646 -0.705 1.00 0.00 H new ATOM 227 N CYS A 16 -3.009 2.779 -2.489 1.00 0.00 N ATOM 228 CA CYS A 16 -1.659 3.291 -2.106 1.00 0.00 C ATOM 229 C CYS A 16 -1.050 4.108 -3.244 1.00 0.00 C ATOM 230 O CYS A 16 -1.395 3.941 -4.398 1.00 0.00 O ATOM 231 CB CYS A 16 -0.828 2.031 -1.874 1.00 0.00 C ATOM 232 SG CYS A 16 -1.582 1.051 -0.555 1.00 0.00 S ATOM 0 H CYS A 16 -3.030 1.805 -2.791 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.699 3.942 -1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.772 1.445 -2.791 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.193 2.300 -1.604 1.00 0.00 H new ATOM 237 N CYS A 17 -0.127 4.973 -2.931 1.00 0.00 N ATOM 238 CA CYS A 17 0.522 5.777 -3.999 1.00 0.00 C ATOM 239 C CYS A 17 1.579 4.919 -4.697 1.00 0.00 C ATOM 240 O CYS A 17 2.159 5.315 -5.688 1.00 0.00 O ATOM 241 CB CYS A 17 1.173 6.961 -3.285 1.00 0.00 C ATOM 242 SG CYS A 17 -0.097 8.161 -2.807 1.00 0.00 S ATOM 0 H CYS A 17 0.204 5.157 -1.984 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.184 6.117 -4.757 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.710 6.615 -2.402 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.906 7.434 -3.939 1.00 0.00 H new ATOM 247 N GLY A 18 1.817 3.731 -4.197 1.00 0.00 N ATOM 248 CA GLY A 18 2.816 2.840 -4.845 1.00 0.00 C ATOM 249 C GLY A 18 2.073 1.827 -5.717 1.00 0.00 C ATOM 250 O GLY A 18 2.671 1.059 -6.444 1.00 0.00 O ATOM 0 H GLY A 18 1.362 3.345 -3.370 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.508 3.425 -5.451 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.410 2.325 -4.090 1.00 0.00 H new ATOM 254 N LYS A 19 0.766 1.823 -5.649 1.00 0.00 N ATOM 255 CA LYS A 19 -0.028 0.867 -6.467 1.00 0.00 C ATOM 256 C LYS A 19 0.343 -0.570 -6.107 1.00 0.00 C ATOM 257 O LYS A 19 0.091 -1.496 -6.852 1.00 0.00 O ATOM 258 CB LYS A 19 0.346 1.173 -7.918 1.00 0.00 C ATOM 259 CG LYS A 19 0.153 2.666 -8.189 1.00 0.00 C ATOM 260 CD LYS A 19 1.155 3.126 -9.247 1.00 0.00 C ATOM 261 CE LYS A 19 0.473 3.151 -10.616 1.00 0.00 C ATOM 262 NZ LYS A 19 -0.150 1.806 -10.755 1.00 0.00 N ATOM 0 H LYS A 19 0.215 2.445 -5.058 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.100 0.970 -6.296 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.381 0.889 -8.106 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.273 0.586 -8.596 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.865 2.856 -8.530 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.292 3.234 -7.269 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.533 4.118 -8.999 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.013 2.454 -9.268 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.276 3.941 -10.671 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.193 3.338 -11.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.337 1.612 -11.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.496 1.084 -10.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.045 1.781 -10.225 1.00 0.00 H new ATOM 276 N LYS A 20 0.936 -0.763 -4.963 1.00 0.00 N ATOM 277 CA LYS A 20 1.319 -2.138 -4.548 1.00 0.00 C ATOM 278 C LYS A 20 1.217 -2.275 -3.030 1.00 0.00 C ATOM 279 O LYS A 20 2.192 -2.134 -2.317 1.00 0.00 O ATOM 280 CB LYS A 20 2.769 -2.306 -5.004 1.00 0.00 C ATOM 281 CG LYS A 20 3.223 -3.743 -4.734 1.00 0.00 C ATOM 282 CD LYS A 20 4.169 -4.198 -5.848 1.00 0.00 C ATOM 283 CE LYS A 20 3.917 -5.674 -6.161 1.00 0.00 C ATOM 284 NZ LYS A 20 2.668 -5.688 -6.972 1.00 0.00 N ATOM 0 H LYS A 20 1.172 -0.027 -4.298 1.00 0.00 H new ATOM 0 HA LYS A 20 0.667 -2.896 -4.983 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.856 -2.079 -6.066 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.412 -1.604 -4.474 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.726 -3.801 -3.769 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.359 -4.405 -4.683 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.012 -3.594 -6.742 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.205 -4.052 -5.542 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.751 -6.108 -6.713 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.801 -6.257 -5.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.984 -6.345 -6.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.260 -4.732 -6.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.887 -5.997 -7.941 1.00 0.00 H new ATOM 298 N CYS A 21 0.048 -2.561 -2.526 1.00 0.00 N ATOM 299 CA CYS A 21 -0.098 -2.715 -1.055 1.00 0.00 C ATOM 300 C CYS A 21 0.424 -4.102 -0.657 1.00 0.00 C ATOM 301 O CYS A 21 0.795 -4.887 -1.507 1.00 0.00 O ATOM 302 CB CYS A 21 -1.596 -2.584 -0.787 1.00 0.00 C ATOM 303 SG CYS A 21 -1.864 -2.101 0.937 1.00 0.00 S ATOM 0 H CYS A 21 -0.806 -2.694 -3.067 1.00 0.00 H new ATOM 0 HA CYS A 21 0.462 -1.977 -0.482 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.032 -1.841 -1.455 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.097 -3.530 -0.992 1.00 0.00 H new ATOM 308 N LYS A 22 0.487 -4.421 0.609 1.00 0.00 N ATOM 309 CA LYS A 22 1.022 -5.767 0.984 1.00 0.00 C ATOM 310 C LYS A 22 0.195 -6.434 2.091 1.00 0.00 C ATOM 311 O LYS A 22 0.271 -6.057 3.244 1.00 0.00 O ATOM 312 CB LYS A 22 2.445 -5.501 1.472 1.00 0.00 C ATOM 313 CG LYS A 22 3.402 -5.510 0.276 1.00 0.00 C ATOM 314 CD LYS A 22 3.480 -6.921 -0.307 1.00 0.00 C ATOM 315 CE LYS A 22 4.658 -7.006 -1.281 1.00 0.00 C ATOM 316 NZ LYS A 22 4.043 -7.317 -2.602 1.00 0.00 N ATOM 0 H LYS A 22 0.199 -3.825 1.385 1.00 0.00 H new ATOM 0 HA LYS A 22 0.985 -6.452 0.137 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.492 -4.539 1.983 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.741 -6.261 2.195 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.056 -4.810 -0.485 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.393 -5.179 0.587 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.603 -7.651 0.494 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.551 -7.165 -0.821 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.211 -6.068 -1.314 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.363 -7.781 -0.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.789 -7.391 -3.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.529 -8.219 -2.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.382 -6.558 -2.864 1.00 0.00 H new ATOM 330 N ARG A 23 -0.563 -7.446 1.725 1.00 0.00 N ATOM 331 CA ARG A 23 -1.407 -8.211 2.699 1.00 0.00 C ATOM 332 C ARG A 23 -0.539 -9.187 3.498 1.00 0.00 C ATOM 333 O ARG A 23 0.586 -9.470 3.137 1.00 0.00 O ATOM 334 CB ARG A 23 -2.381 -8.994 1.816 1.00 0.00 C ATOM 335 CG ARG A 23 -3.483 -9.608 2.683 1.00 0.00 C ATOM 336 CD ARG A 23 -3.371 -11.133 2.653 1.00 0.00 C ATOM 337 NE ARG A 23 -4.776 -11.620 2.560 1.00 0.00 N ATOM 338 CZ ARG A 23 -5.078 -12.825 2.961 1.00 0.00 C ATOM 339 NH1 ARG A 23 -5.399 -13.037 4.208 1.00 0.00 N ATOM 340 NH2 ARG A 23 -5.064 -13.817 2.114 1.00 0.00 N ATOM 0 H ARG A 23 -0.631 -7.780 0.764 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.909 -7.561 3.416 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.819 -8.334 1.067 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.849 -9.778 1.278 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.396 -9.247 3.708 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.462 -9.298 2.318 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.780 -11.469 1.801 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.881 -11.511 3.550 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.502 -11.011 2.183 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.414 -12.261 4.870 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.635 -13.979 4.521 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.817 -13.651 1.138 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.300 -14.759 2.427 1.00 0.00 H new ATOM 438 N LYS A 30 -3.506 -4.819 3.082 1.00 0.00 N ATOM 439 CA LYS A 30 -2.924 -4.641 4.446 1.00 0.00 C ATOM 440 C LYS A 30 -2.291 -3.264 4.576 1.00 0.00 C ATOM 441 O LYS A 30 -2.917 -2.325 5.016 1.00 0.00 O ATOM 442 CB LYS A 30 -1.864 -5.695 4.596 1.00 0.00 C ATOM 443 CG LYS A 30 -2.382 -6.832 5.489 1.00 0.00 C ATOM 444 CD LYS A 30 -3.789 -7.244 5.045 1.00 0.00 C ATOM 445 CE LYS A 30 -4.229 -8.486 5.825 1.00 0.00 C ATOM 446 NZ LYS A 30 -5.387 -8.032 6.645 1.00 0.00 N ATOM 0 HA LYS A 30 -3.694 -4.730 5.212 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.587 -6.087 3.617 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.965 -5.260 5.031 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.708 -7.687 5.432 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.400 -6.509 6.530 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.490 -6.427 5.217 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.798 -7.452 3.975 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.514 -9.295 5.152 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.423 -8.864 6.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.746 -8.828 7.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.084 -7.266 7.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.141 -7.684 6.019 1.00 0.00 H new ATOM 460 N ARG A 31 -1.047 -3.136 4.190 1.00 0.00 N ATOM 461 CA ARG A 31 -0.369 -1.812 4.288 1.00 0.00 C ATOM 462 C ARG A 31 0.346 -1.489 2.974 1.00 0.00 C ATOM 463 O ARG A 31 0.864 -2.363 2.306 1.00 0.00 O ATOM 464 CB ARG A 31 0.641 -1.960 5.427 1.00 0.00 C ATOM 465 CG ARG A 31 0.454 -0.816 6.427 1.00 0.00 C ATOM 466 CD ARG A 31 1.678 -0.730 7.341 1.00 0.00 C ATOM 467 NE ARG A 31 1.121 -0.618 8.718 1.00 0.00 N ATOM 468 CZ ARG A 31 0.906 -1.694 9.424 1.00 0.00 C ATOM 469 NH1 ARG A 31 1.912 -2.373 9.904 1.00 0.00 N ATOM 470 NH2 ARG A 31 -0.316 -2.092 9.650 1.00 0.00 N ATOM 0 H ARG A 31 -0.474 -3.891 3.812 1.00 0.00 H new ATOM 0 HA ARG A 31 -1.073 -1.002 4.476 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.504 -2.919 5.926 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.656 -1.949 5.031 1.00 0.00 H new ATOM 0 HG2 ARG A 31 0.317 0.126 5.896 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.445 -0.981 7.021 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.309 -1.613 7.241 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.296 0.133 7.093 1.00 0.00 H new ATOM 0 HE ARG A 31 0.908 0.300 9.109 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.867 -2.063 9.727 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.743 -3.214 10.456 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.103 -1.562 9.275 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.485 -2.933 10.202 1.00 0.00 H new ATOM 484 N CYS A 32 0.376 -0.242 2.599 1.00 0.00 N ATOM 485 CA CYS A 32 1.054 0.139 1.324 1.00 0.00 C ATOM 486 C CYS A 32 2.553 -0.162 1.404 1.00 0.00 C ATOM 487 O CYS A 32 3.258 0.360 2.245 1.00 0.00 O ATOM 488 CB CYS A 32 0.814 1.641 1.183 1.00 0.00 C ATOM 489 SG CYS A 32 -0.966 1.960 1.138 1.00 0.00 S ATOM 0 H CYS A 32 -0.039 0.532 3.118 1.00 0.00 H new ATOM 0 HA CYS A 32 0.668 -0.419 0.471 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.270 2.174 2.018 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.285 2.012 0.273 1.00 0.00 H new ATOM 494 N ARG A 33 3.048 -0.998 0.531 1.00 0.00 N ATOM 495 CA ARG A 33 4.503 -1.327 0.558 1.00 0.00 C ATOM 496 C ARG A 33 5.003 -1.626 -0.859 1.00 0.00 C ATOM 497 O ARG A 33 5.676 -2.630 -1.028 1.00 0.00 O ATOM 498 CB ARG A 33 4.610 -2.572 1.438 1.00 0.00 C ATOM 499 CG ARG A 33 3.986 -2.286 2.806 1.00 0.00 C ATOM 500 CD ARG A 33 4.244 -3.467 3.743 1.00 0.00 C ATOM 501 NE ARG A 33 3.010 -3.578 4.568 1.00 0.00 N ATOM 502 CZ ARG A 33 3.100 -3.786 5.853 1.00 0.00 C ATOM 503 NH1 ARG A 33 4.041 -3.201 6.543 1.00 0.00 N ATOM 504 NH2 ARG A 33 2.250 -4.577 6.448 1.00 0.00 N ATOM 505 OXT ARG A 33 4.707 -0.844 -1.747 1.00 0.00 O ATOM 0 H ARG A 33 2.510 -1.466 -0.198 1.00 0.00 H new ATOM 0 HA ARG A 33 5.107 -0.504 0.941 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.101 -3.411 0.963 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.655 -2.858 1.556 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.410 -1.375 3.227 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.914 -2.119 2.701 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.428 -4.383 3.182 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.121 -3.293 4.366 1.00 0.00 H new ATOM 0 HE ARG A 33 2.094 -3.491 4.129 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.705 -2.582 6.078 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.112 -3.363 7.548 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.514 -5.033 5.909 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.321 -4.739 7.453 1.00 0.00 H new