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 : no HE2:sc= -4.12! C(o=-4.1!,f=-4.3!) 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= -0.072 X(o=-0.072,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.326) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 3 -3.720 9.276 -3.871 1.00 0.00 N ATOM 23 CA CYS A 3 -3.571 7.890 -3.340 1.00 0.00 C ATOM 24 C CYS A 3 -3.014 7.916 -1.912 1.00 0.00 C ATOM 25 O CYS A 3 -2.679 8.957 -1.383 1.00 0.00 O ATOM 26 CB CYS A 3 -2.587 7.202 -4.288 1.00 0.00 C ATOM 27 SG CYS A 3 -1.174 8.291 -4.603 1.00 0.00 S ATOM 0 HA CYS A 3 -4.526 7.367 -3.293 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.244 6.263 -3.852 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.084 6.955 -5.226 1.00 0.00 H new ATOM 32 N LEU A 4 -2.913 6.772 -1.288 1.00 0.00 N ATOM 33 CA LEU A 4 -2.378 6.716 0.105 1.00 0.00 C ATOM 34 C LEU A 4 -0.849 6.635 0.077 1.00 0.00 C ATOM 35 O LEU A 4 -0.263 6.341 -0.939 1.00 0.00 O ATOM 36 CB LEU A 4 -2.964 5.435 0.708 1.00 0.00 C ATOM 37 CG LEU A 4 -4.490 5.485 0.665 1.00 0.00 C ATOM 38 CD1 LEU A 4 -5.045 4.091 0.951 1.00 0.00 C ATOM 39 CD2 LEU A 4 -5.004 6.458 1.724 1.00 0.00 C ATOM 0 H LEU A 4 -3.179 5.871 -1.684 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.646 7.600 0.684 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.605 4.567 0.156 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.625 5.320 1.738 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.814 5.819 -0.320 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.134 4.120 0.922 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.680 3.393 0.198 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.717 3.764 1.938 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.093 6.491 1.690 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.682 6.126 2.711 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.605 7.453 1.528 1.00 0.00 H new ATOM 51 N PRO A 5 -0.257 6.889 1.205 1.00 0.00 N ATOM 52 CA PRO A 5 1.227 6.842 1.326 1.00 0.00 C ATOM 53 C PRO A 5 1.740 5.412 1.129 1.00 0.00 C ATOM 54 O PRO A 5 0.984 4.460 1.167 1.00 0.00 O ATOM 55 CB PRO A 5 1.471 7.299 2.762 1.00 0.00 C ATOM 56 CG PRO A 5 0.197 6.966 3.462 1.00 0.00 C ATOM 57 CD PRO A 5 -0.893 7.240 2.474 1.00 0.00 C ATOM 0 HA PRO A 5 1.737 7.455 0.583 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.320 6.781 3.208 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.687 8.366 2.811 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.185 5.923 3.778 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.073 7.572 4.359 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.778 6.634 2.667 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.209 8.283 2.496 1.00 0.00 H new ATOM 65 N HIS A 6 3.019 5.253 0.917 1.00 0.00 N ATOM 66 CA HIS A 6 3.579 3.903 0.718 1.00 0.00 C ATOM 67 C HIS A 6 3.949 3.276 2.067 1.00 0.00 C ATOM 68 O HIS A 6 4.922 2.563 2.199 1.00 0.00 O ATOM 69 CB HIS A 6 4.814 4.115 -0.167 1.00 0.00 C ATOM 70 CG HIS A 6 5.660 2.872 -0.183 1.00 0.00 C ATOM 71 ND1 HIS A 6 7.046 2.920 -0.197 1.00 0.00 N ATOM 72 CD2 HIS A 6 5.333 1.538 -0.177 1.00 0.00 C ATOM 73 CE1 HIS A 6 7.497 1.653 -0.201 1.00 0.00 C ATOM 74 NE2 HIS A 6 6.493 0.771 -0.190 1.00 0.00 N ATOM 0 H HIS A 6 3.698 6.013 0.874 1.00 0.00 H new ATOM 0 HA HIS A 6 2.870 3.218 0.252 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.505 4.366 -1.182 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.398 4.956 0.206 1.00 0.00 H new ATOM 0 HD1 HIS A 6 7.619 3.764 -0.203 1.00 0.00 H new ATOM 0 HD2 HIS A 6 4.327 1.144 -0.164 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.542 1.382 -0.212 1.00 0.00 H new ATOM 82 N LEU A 7 3.165 3.534 3.071 1.00 0.00 N ATOM 83 CA LEU A 7 3.446 2.963 4.401 1.00 0.00 C ATOM 84 C LEU A 7 2.208 3.008 5.305 1.00 0.00 C ATOM 85 O LEU A 7 2.310 2.900 6.510 1.00 0.00 O ATOM 86 CB LEU A 7 4.565 3.826 4.971 1.00 0.00 C ATOM 87 CG LEU A 7 5.878 3.053 4.905 1.00 0.00 C ATOM 88 CD1 LEU A 7 6.986 3.883 5.548 1.00 0.00 C ATOM 89 CD2 LEU A 7 5.721 1.729 5.657 1.00 0.00 C ATOM 0 H LEU A 7 2.334 4.123 3.021 1.00 0.00 H new ATOM 0 HA LEU A 7 3.728 1.912 4.335 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.647 4.755 4.407 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.341 4.098 6.002 1.00 0.00 H new ATOM 0 HG LEU A 7 6.136 2.851 3.866 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.926 3.333 5.502 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.091 4.826 5.012 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.733 4.083 6.589 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.657 1.172 5.613 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.467 1.930 6.698 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.927 1.141 5.197 1.00 0.00 H new ATOM 101 N LYS A 8 1.041 3.164 4.742 1.00 0.00 N ATOM 102 CA LYS A 8 -0.187 3.210 5.587 1.00 0.00 C ATOM 103 C LYS A 8 -1.161 2.113 5.158 1.00 0.00 C ATOM 104 O LYS A 8 -1.147 1.666 4.029 1.00 0.00 O ATOM 105 CB LYS A 8 -0.796 4.591 5.341 1.00 0.00 C ATOM 106 CG LYS A 8 -2.021 4.783 6.238 1.00 0.00 C ATOM 107 CD LYS A 8 -1.712 5.831 7.309 1.00 0.00 C ATOM 108 CE LYS A 8 -2.350 5.411 8.636 1.00 0.00 C ATOM 109 NZ LYS A 8 -3.767 5.862 8.543 1.00 0.00 N ATOM 0 H LYS A 8 0.884 3.261 3.739 1.00 0.00 H new ATOM 0 HA LYS A 8 0.035 3.048 6.642 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.058 5.366 5.547 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.081 4.692 4.294 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.876 5.100 5.641 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.293 3.837 6.707 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.634 5.936 7.429 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.095 6.804 7.001 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.288 4.332 8.780 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.843 5.875 9.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.270 5.609 9.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.795 6.894 8.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.226 5.399 7.733 1.00 0.00 H new ATOM 123 N ARG A 9 -2.003 1.674 6.048 1.00 0.00 N ATOM 124 CA ARG A 9 -2.973 0.605 5.684 1.00 0.00 C ATOM 125 C ARG A 9 -3.702 0.973 4.388 1.00 0.00 C ATOM 126 O ARG A 9 -3.888 2.132 4.076 1.00 0.00 O ATOM 127 CB ARG A 9 -3.950 0.543 6.863 1.00 0.00 C ATOM 128 CG ARG A 9 -5.266 -0.100 6.419 1.00 0.00 C ATOM 129 CD ARG A 9 -5.850 -0.920 7.573 1.00 0.00 C ATOM 130 NE ARG A 9 -5.143 -2.229 7.515 1.00 0.00 N ATOM 131 CZ ARG A 9 -5.510 -3.201 8.303 1.00 0.00 C ATOM 132 NH1 ARG A 9 -5.167 -3.185 9.562 1.00 0.00 N ATOM 133 NH2 ARG A 9 -6.225 -4.187 7.834 1.00 0.00 N ATOM 0 H ARG A 9 -2.062 2.008 7.010 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.489 -0.356 5.508 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.512 -0.032 7.679 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.137 1.547 7.244 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.974 0.670 6.112 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.096 -0.740 5.554 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.686 -0.426 8.530 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.927 -1.048 7.460 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.373 -2.365 6.860 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.612 -2.412 9.930 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.454 -3.945 10.178 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.497 -4.197 6.851 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.512 -4.947 8.451 1.00 0.00 H new ATOM 147 N CYS A 10 -4.117 -0.008 3.632 1.00 0.00 N ATOM 148 CA CYS A 10 -4.838 0.285 2.356 1.00 0.00 C ATOM 149 C CYS A 10 -6.056 -0.627 2.211 1.00 0.00 C ATOM 150 O CYS A 10 -5.997 -1.810 2.479 1.00 0.00 O ATOM 151 CB CYS A 10 -3.845 0.035 1.203 1.00 0.00 C ATOM 152 SG CYS A 10 -2.438 -0.992 1.730 1.00 0.00 S ATOM 0 H CYS A 10 -3.989 -0.998 3.841 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.194 1.315 2.344 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.363 -0.454 0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.477 0.990 0.827 1.00 0.00 H new ATOM 157 N LYS A 11 -7.160 -0.079 1.784 1.00 0.00 N ATOM 158 CA LYS A 11 -8.390 -0.903 1.614 1.00 0.00 C ATOM 159 C LYS A 11 -8.348 -1.638 0.273 1.00 0.00 C ATOM 160 O LYS A 11 -8.860 -2.731 0.136 1.00 0.00 O ATOM 161 CB LYS A 11 -9.542 0.103 1.638 1.00 0.00 C ATOM 162 CG LYS A 11 -10.863 -0.623 1.380 1.00 0.00 C ATOM 163 CD LYS A 11 -11.918 -0.129 2.373 1.00 0.00 C ATOM 164 CE LYS A 11 -12.702 1.030 1.752 1.00 0.00 C ATOM 165 NZ LYS A 11 -12.921 1.989 2.869 1.00 0.00 N ATOM 0 H LYS A 11 -7.264 0.907 1.545 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.494 -1.662 2.390 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.576 0.609 2.603 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.383 0.871 0.881 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.197 -0.442 0.358 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.725 -1.699 1.484 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.596 -0.942 2.634 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.439 0.196 3.297 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.144 1.493 0.938 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.649 0.687 1.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.453 2.812 2.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.461 1.523 3.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.002 2.303 3.242 1.00 0.00 H new ATOM 179 N ALA A 12 -7.741 -1.043 -0.717 1.00 0.00 N ATOM 180 CA ALA A 12 -7.665 -1.704 -2.050 1.00 0.00 C ATOM 181 C ALA A 12 -6.279 -1.500 -2.667 1.00 0.00 C ATOM 182 O ALA A 12 -5.703 -0.435 -2.586 1.00 0.00 O ATOM 183 CB ALA A 12 -8.735 -1.011 -2.897 1.00 0.00 C ATOM 0 H ALA A 12 -7.294 -0.128 -0.660 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.827 -2.780 -1.986 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.743 -1.443 -3.898 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.712 -1.150 -2.434 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -8.513 0.054 -2.963 1.00 0.00 H new ATOM 189 N ASP A 13 -5.741 -2.516 -3.280 1.00 0.00 N ATOM 190 CA ASP A 13 -4.396 -2.390 -3.905 1.00 0.00 C ATOM 191 C ASP A 13 -4.262 -1.040 -4.617 1.00 0.00 C ATOM 192 O ASP A 13 -3.183 -0.492 -4.734 1.00 0.00 O ATOM 193 CB ASP A 13 -4.333 -3.534 -4.915 1.00 0.00 C ATOM 194 CG ASP A 13 -4.589 -4.863 -4.202 1.00 0.00 C ATOM 195 OD1 ASP A 13 -4.575 -4.872 -2.984 1.00 0.00 O ATOM 196 OD2 ASP A 13 -4.798 -5.849 -4.890 1.00 0.00 O ATOM 0 H ASP A 13 -6.177 -3.433 -3.375 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.591 -2.439 -3.172 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.075 -3.382 -5.699 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.357 -3.552 -5.399 1.00 0.00 H new ATOM 201 N ASN A 14 -5.348 -0.507 -5.106 1.00 0.00 N ATOM 202 CA ASN A 14 -5.284 0.801 -5.824 1.00 0.00 C ATOM 203 C ASN A 14 -5.492 1.977 -4.859 1.00 0.00 C ATOM 204 O ASN A 14 -5.974 3.023 -5.246 1.00 0.00 O ATOM 205 CB ASN A 14 -6.421 0.744 -6.845 1.00 0.00 C ATOM 206 CG ASN A 14 -5.924 0.076 -8.128 1.00 0.00 C ATOM 207 OD1 ASN A 14 -6.466 -0.924 -8.554 1.00 0.00 O ATOM 208 ND2 ASN A 14 -4.910 0.589 -8.767 1.00 0.00 N ATOM 0 H ASN A 14 -6.278 -0.920 -5.040 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.311 0.956 -6.290 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -7.264 0.187 -6.436 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.779 1.750 -7.062 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.573 0.151 -9.624 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.454 1.429 -8.410 1.00 0.00 H new ATOM 215 N ASP A 15 -5.126 1.827 -3.615 1.00 0.00 N ATOM 216 CA ASP A 15 -5.303 2.955 -2.652 1.00 0.00 C ATOM 217 C ASP A 15 -3.944 3.512 -2.224 1.00 0.00 C ATOM 218 O ASP A 15 -3.847 4.598 -1.699 1.00 0.00 O ATOM 219 CB ASP A 15 -6.043 2.364 -1.466 1.00 0.00 C ATOM 220 CG ASP A 15 -7.354 3.122 -1.247 1.00 0.00 C ATOM 221 OD1 ASP A 15 -7.482 4.212 -1.779 1.00 0.00 O ATOM 222 OD2 ASP A 15 -8.208 2.599 -0.548 1.00 0.00 O ATOM 0 H ASP A 15 -4.715 0.979 -3.224 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.855 3.784 -3.095 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.247 1.308 -1.642 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.423 2.424 -0.571 1.00 0.00 H new ATOM 227 N CYS A 16 -2.894 2.774 -2.448 1.00 0.00 N ATOM 228 CA CYS A 16 -1.536 3.259 -2.059 1.00 0.00 C ATOM 229 C CYS A 16 -0.920 4.072 -3.192 1.00 0.00 C ATOM 230 O CYS A 16 -1.223 3.868 -4.351 1.00 0.00 O ATOM 231 CB CYS A 16 -0.712 1.991 -1.851 1.00 0.00 C ATOM 232 SG CYS A 16 -1.387 1.057 -0.461 1.00 0.00 S ATOM 0 H CYS A 16 -2.915 1.853 -2.885 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.571 3.894 -1.174 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.728 1.382 -2.755 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.330 2.249 -1.659 1.00 0.00 H new ATOM 237 N CYS A 17 -0.031 4.967 -2.876 1.00 0.00 N ATOM 238 CA CYS A 17 0.625 5.753 -3.947 1.00 0.00 C ATOM 239 C CYS A 17 1.722 4.896 -4.577 1.00 0.00 C ATOM 240 O CYS A 17 2.347 5.283 -5.545 1.00 0.00 O ATOM 241 CB CYS A 17 1.222 6.981 -3.263 1.00 0.00 C ATOM 242 SG CYS A 17 -0.082 8.192 -2.907 1.00 0.00 S ATOM 0 H CYS A 17 0.268 5.186 -1.926 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.067 6.051 -4.735 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.718 6.687 -2.338 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.981 7.430 -3.903 1.00 0.00 H new ATOM 247 N GLY A 18 1.948 3.717 -4.045 1.00 0.00 N ATOM 248 CA GLY A 18 2.985 2.832 -4.632 1.00 0.00 C ATOM 249 C GLY A 18 2.291 1.799 -5.514 1.00 0.00 C ATOM 250 O GLY A 18 2.927 1.011 -6.185 1.00 0.00 O ATOM 0 H GLY A 18 1.458 3.338 -3.234 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.695 3.416 -5.218 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.553 2.338 -3.844 1.00 0.00 H new ATOM 254 N LYS A 19 0.983 1.792 -5.515 1.00 0.00 N ATOM 255 CA LYS A 19 0.250 0.806 -6.349 1.00 0.00 C ATOM 256 C LYS A 19 0.634 -0.602 -5.912 1.00 0.00 C ATOM 257 O LYS A 19 0.485 -1.558 -6.647 1.00 0.00 O ATOM 258 CB LYS A 19 0.716 1.072 -7.782 1.00 0.00 C ATOM 259 CG LYS A 19 -0.408 1.738 -8.575 1.00 0.00 C ATOM 260 CD LYS A 19 -0.091 1.657 -10.069 1.00 0.00 C ATOM 261 CE LYS A 19 -1.368 1.341 -10.847 1.00 0.00 C ATOM 262 NZ LYS A 19 -1.714 2.610 -11.546 1.00 0.00 N ATOM 0 H LYS A 19 0.396 2.427 -4.974 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.833 0.895 -6.258 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.598 1.713 -7.775 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.006 0.136 -8.260 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.357 1.245 -8.366 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.516 2.779 -8.271 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.332 2.601 -10.413 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.658 0.886 -10.251 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.208 0.530 -11.557 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.170 1.026 -10.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.582 2.474 -12.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.867 3.362 -10.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.935 2.881 -12.179 1.00 0.00 H new ATOM 276 N LYS A 20 1.141 -0.734 -4.718 1.00 0.00 N ATOM 277 CA LYS A 20 1.549 -2.076 -4.232 1.00 0.00 C ATOM 278 C LYS A 20 1.180 -2.260 -2.758 1.00 0.00 C ATOM 279 O LYS A 20 2.039 -2.321 -1.897 1.00 0.00 O ATOM 280 CB LYS A 20 3.065 -2.115 -4.413 1.00 0.00 C ATOM 281 CG LYS A 20 3.436 -3.253 -5.367 1.00 0.00 C ATOM 282 CD LYS A 20 4.926 -3.168 -5.705 1.00 0.00 C ATOM 283 CE LYS A 20 5.750 -3.648 -4.507 1.00 0.00 C ATOM 284 NZ LYS A 20 7.169 -3.442 -4.909 1.00 0.00 N ATOM 0 H LYS A 20 1.289 0.031 -4.060 1.00 0.00 H new ATOM 0 HA LYS A 20 1.047 -2.875 -4.777 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.419 -1.164 -4.810 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.553 -2.260 -3.449 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.210 -4.215 -4.908 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.841 -3.187 -6.278 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.147 -3.779 -6.580 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.195 -2.142 -5.957 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.508 -3.081 -3.608 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.551 -4.696 -4.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.796 -3.748 -4.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.372 -4.000 -5.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.331 -2.434 -5.107 1.00 0.00 H new ATOM 298 N CYS A 21 -0.082 -2.385 -2.458 1.00 0.00 N ATOM 299 CA CYS A 21 -0.475 -2.607 -1.041 1.00 0.00 C ATOM 300 C CYS A 21 -0.219 -4.090 -0.737 1.00 0.00 C ATOM 301 O CYS A 21 -0.552 -4.944 -1.535 1.00 0.00 O ATOM 302 CB CYS A 21 -1.972 -2.284 -0.978 1.00 0.00 C ATOM 303 SG CYS A 21 -2.619 -2.699 0.663 1.00 0.00 S ATOM 0 H CYS A 21 -0.851 -2.343 -3.126 1.00 0.00 H new ATOM 0 HA CYS A 21 0.074 -1.998 -0.323 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.135 -1.227 -1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.507 -2.846 -1.743 1.00 0.00 H new ATOM 308 N LYS A 22 0.408 -4.422 0.359 1.00 0.00 N ATOM 309 CA LYS A 22 0.702 -5.869 0.600 1.00 0.00 C ATOM 310 C LYS A 22 0.012 -6.432 1.848 1.00 0.00 C ATOM 311 O LYS A 22 0.229 -5.966 2.953 1.00 0.00 O ATOM 312 CB LYS A 22 2.219 -5.931 0.769 1.00 0.00 C ATOM 313 CG LYS A 22 2.802 -6.930 -0.235 1.00 0.00 C ATOM 314 CD LYS A 22 4.101 -7.517 0.321 1.00 0.00 C ATOM 315 CE LYS A 22 4.302 -8.931 -0.231 1.00 0.00 C ATOM 316 NZ LYS A 22 4.479 -8.750 -1.699 1.00 0.00 N ATOM 0 H LYS A 22 0.723 -3.776 1.082 1.00 0.00 H new ATOM 0 HA LYS A 22 0.327 -6.474 -0.226 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.654 -4.944 0.611 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.471 -6.232 1.786 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.084 -7.727 -0.429 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.993 -6.435 -1.187 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.945 -6.885 0.046 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.064 -7.543 1.410 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.174 -9.409 0.216 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.443 -9.566 -0.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.932 -9.596 -2.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.551 -8.609 -2.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.078 -7.919 -1.877 1.00 0.00 H new ATOM 330 N ARG A 23 -0.782 -7.472 1.649 1.00 0.00 N ATOM 331 CA ARG A 23 -1.489 -8.173 2.768 1.00 0.00 C ATOM 332 C ARG A 23 -0.515 -9.137 3.450 1.00 0.00 C ATOM 333 O ARG A 23 0.596 -9.324 2.998 1.00 0.00 O ATOM 334 CB ARG A 23 -2.633 -8.945 2.094 1.00 0.00 C ATOM 335 CG ARG A 23 -2.129 -10.281 1.539 1.00 0.00 C ATOM 336 CD ARG A 23 -2.555 -11.413 2.478 1.00 0.00 C ATOM 337 NE ARG A 23 -3.970 -11.703 2.113 1.00 0.00 N ATOM 338 CZ ARG A 23 -4.513 -12.841 2.454 1.00 0.00 C ATOM 339 NH1 ARG A 23 -4.381 -13.290 3.671 1.00 0.00 N ATOM 340 NH2 ARG A 23 -5.191 -13.528 1.575 1.00 0.00 N ATOM 0 H ARG A 23 -0.969 -7.869 0.728 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.863 -7.489 3.530 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.432 -9.122 2.813 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.057 -8.347 1.287 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.534 -10.449 0.541 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.043 -10.262 1.443 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.925 -12.293 2.347 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.470 -11.113 3.522 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.515 -11.013 1.597 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.853 -12.752 4.358 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.806 -14.179 3.936 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.296 -13.176 0.623 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.616 -14.417 1.840 1.00 0.00 H new ATOM 438 N LYS A 30 -3.456 -4.842 3.361 1.00 0.00 N ATOM 439 CA LYS A 30 -2.757 -4.660 4.670 1.00 0.00 C ATOM 440 C LYS A 30 -2.176 -3.259 4.765 1.00 0.00 C ATOM 441 O LYS A 30 -2.783 -2.358 5.305 1.00 0.00 O ATOM 442 CB LYS A 30 -1.632 -5.656 4.702 1.00 0.00 C ATOM 443 CG LYS A 30 -1.969 -6.801 5.665 1.00 0.00 C ATOM 444 CD LYS A 30 -3.411 -7.264 5.443 1.00 0.00 C ATOM 445 CE LYS A 30 -4.286 -6.771 6.600 1.00 0.00 C ATOM 446 NZ LYS A 30 -5.219 -7.897 6.891 1.00 0.00 N ATOM 0 HA LYS A 30 -3.451 -4.804 5.498 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.458 -6.051 3.701 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.711 -5.166 5.016 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.283 -7.633 5.508 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.839 -6.471 6.696 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.788 -6.876 4.496 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.450 -8.351 5.380 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.682 -6.524 7.473 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.832 -5.869 6.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.850 -7.632 7.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.786 -8.105 6.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.672 -8.741 7.158 1.00 0.00 H new ATOM 460 N ARG A 31 -0.993 -3.070 4.240 1.00 0.00 N ATOM 461 CA ARG A 31 -0.366 -1.721 4.304 1.00 0.00 C ATOM 462 C ARG A 31 0.417 -1.432 3.023 1.00 0.00 C ATOM 463 O ARG A 31 0.996 -2.313 2.419 1.00 0.00 O ATOM 464 CB ARG A 31 0.572 -1.777 5.509 1.00 0.00 C ATOM 465 CG ARG A 31 0.359 -0.538 6.379 1.00 0.00 C ATOM 466 CD ARG A 31 1.216 -0.649 7.641 1.00 0.00 C ATOM 467 NE ARG A 31 0.329 -1.289 8.650 1.00 0.00 N ATOM 468 CZ ARG A 31 0.833 -2.097 9.542 1.00 0.00 C ATOM 469 NH1 ARG A 31 1.390 -1.614 10.618 1.00 0.00 N ATOM 470 NH2 ARG A 31 0.781 -3.388 9.356 1.00 0.00 N ATOM 0 H ARG A 31 -0.439 -3.788 3.773 1.00 0.00 H new ATOM 0 HA ARG A 31 -1.108 -0.928 4.401 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.382 -2.679 6.090 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.608 -1.826 5.175 1.00 0.00 H new ATOM 0 HG2 ARG A 31 0.626 0.361 5.823 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.693 -0.446 6.648 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.108 -1.249 7.461 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.554 0.331 7.977 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.673 -1.096 8.644 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.431 -0.605 10.762 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.784 -2.245 11.316 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.347 -3.765 8.514 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.175 -4.020 10.053 1.00 0.00 H new ATOM 484 N CYS A 32 0.430 -0.199 2.606 1.00 0.00 N ATOM 485 CA CYS A 32 1.167 0.169 1.363 1.00 0.00 C ATOM 486 C CYS A 32 2.646 -0.207 1.483 1.00 0.00 C ATOM 487 O CYS A 32 3.423 0.492 2.103 1.00 0.00 O ATOM 488 CB CYS A 32 1.007 1.683 1.256 1.00 0.00 C ATOM 489 SG CYS A 32 -0.753 2.083 1.158 1.00 0.00 S ATOM 0 H CYS A 32 -0.040 0.576 3.074 1.00 0.00 H new ATOM 0 HA CYS A 32 0.784 -0.352 0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.456 2.171 2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.527 2.055 0.374 1.00 0.00 H new ATOM 494 N ARG A 33 3.047 -1.300 0.890 1.00 0.00 N ATOM 495 CA ARG A 33 4.482 -1.703 0.973 1.00 0.00 C ATOM 496 C ARG A 33 4.818 -2.702 -0.136 1.00 0.00 C ATOM 497 O ARG A 33 5.995 -2.915 -0.378 1.00 0.00 O ATOM 498 CB ARG A 33 4.639 -2.348 2.352 1.00 0.00 C ATOM 499 CG ARG A 33 3.912 -3.694 2.380 1.00 0.00 C ATOM 500 CD ARG A 33 4.097 -4.344 3.754 1.00 0.00 C ATOM 501 NE ARG A 33 2.774 -4.211 4.422 1.00 0.00 N ATOM 502 CZ ARG A 33 2.242 -5.237 5.029 1.00 0.00 C ATOM 503 NH1 ARG A 33 2.358 -6.432 4.516 1.00 0.00 N ATOM 504 NH2 ARG A 33 1.594 -5.068 6.149 1.00 0.00 N ATOM 505 OXT ARG A 33 3.894 -3.238 -0.725 1.00 0.00 O ATOM 0 H ARG A 33 2.447 -1.928 0.355 1.00 0.00 H new ATOM 0 HA ARG A 33 5.155 -0.855 0.846 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.696 -2.490 2.579 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.234 -1.689 3.120 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.851 -3.551 2.173 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.304 -4.348 1.601 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.389 -5.390 3.660 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.880 -3.845 4.325 1.00 0.00 H new ATOM 0 HE ARG A 33 2.282 -3.317 4.406 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.865 -6.564 3.641 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.942 -7.233 4.991 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.503 -4.134 6.550 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.178 -5.869 6.624 1.00 0.00 H new