USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=3 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= -7.33! C(o=-7.3!,f=-5.3!) USER MOD Single : A 8 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.164) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-1.9!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 156:sc= -1.35 (180deg=-1.88) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 3 -3.888 9.278 -3.637 1.00 0.00 N ATOM 23 CA CYS A 3 -3.626 7.871 -3.209 1.00 0.00 C ATOM 24 C CYS A 3 -3.046 7.851 -1.793 1.00 0.00 C ATOM 25 O CYS A 3 -2.656 8.872 -1.260 1.00 0.00 O ATOM 26 CB CYS A 3 -2.614 7.323 -4.217 1.00 0.00 C ATOM 27 SG CYS A 3 -1.229 8.479 -4.395 1.00 0.00 S ATOM 0 HA CYS A 3 -4.536 7.271 -3.188 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.247 6.352 -3.885 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.096 7.169 -5.182 1.00 0.00 H new ATOM 32 N LEU A 4 -2.983 6.700 -1.175 1.00 0.00 N ATOM 33 CA LEU A 4 -2.423 6.636 0.204 1.00 0.00 C ATOM 34 C LEU A 4 -0.898 6.517 0.138 1.00 0.00 C ATOM 35 O LEU A 4 -0.345 6.175 -0.885 1.00 0.00 O ATOM 36 CB LEU A 4 -3.044 5.389 0.847 1.00 0.00 C ATOM 37 CG LEU A 4 -4.558 5.382 0.614 1.00 0.00 C ATOM 38 CD1 LEU A 4 -5.120 4.004 0.968 1.00 0.00 C ATOM 39 CD2 LEU A 4 -5.220 6.437 1.503 1.00 0.00 C ATOM 0 H LEU A 4 -3.293 5.809 -1.563 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.650 7.530 0.784 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.598 4.490 0.423 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.832 5.376 1.916 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.762 5.606 -0.433 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.197 3.997 0.803 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.652 3.247 0.339 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.912 3.784 2.015 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.297 6.430 1.335 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.014 6.212 2.549 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.821 7.421 1.258 1.00 0.00 H new ATOM 51 N PRO A 5 -0.275 6.813 1.239 1.00 0.00 N ATOM 52 CA PRO A 5 1.213 6.758 1.334 1.00 0.00 C ATOM 53 C PRO A 5 1.722 5.326 1.171 1.00 0.00 C ATOM 54 O PRO A 5 0.959 4.381 1.154 1.00 0.00 O ATOM 55 CB PRO A 5 1.486 7.260 2.748 1.00 0.00 C ATOM 56 CG PRO A 5 0.223 6.960 3.479 1.00 0.00 C ATOM 57 CD PRO A 5 -0.881 7.219 2.505 1.00 0.00 C ATOM 0 HA PRO A 5 1.710 7.342 0.559 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.339 6.750 3.196 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.711 8.327 2.758 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.206 5.926 3.823 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.122 7.592 4.362 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.773 6.636 2.735 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.179 8.267 2.496 1.00 0.00 H new ATOM 65 N HIS A 6 3.011 5.162 1.041 1.00 0.00 N ATOM 66 CA HIS A 6 3.584 3.814 0.870 1.00 0.00 C ATOM 67 C HIS A 6 3.940 3.190 2.227 1.00 0.00 C ATOM 68 O HIS A 6 4.922 2.490 2.371 1.00 0.00 O ATOM 69 CB HIS A 6 4.825 4.043 -0.005 1.00 0.00 C ATOM 70 CG HIS A 6 5.725 2.839 0.029 1.00 0.00 C ATOM 71 ND1 HIS A 6 7.107 2.952 0.064 1.00 0.00 N ATOM 72 CD2 HIS A 6 5.459 1.493 0.047 1.00 0.00 C ATOM 73 CE1 HIS A 6 7.614 1.707 0.104 1.00 0.00 C ATOM 74 NE2 HIS A 6 6.653 0.780 0.095 1.00 0.00 N ATOM 0 H HIS A 6 3.693 5.921 1.047 1.00 0.00 H new ATOM 0 HA HIS A 6 2.888 3.112 0.411 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.520 4.247 -1.031 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.368 4.920 0.347 1.00 0.00 H new ATOM 0 HD1 HIS A 6 7.641 3.821 0.060 1.00 0.00 H new ATOM 0 HD2 HIS A 6 4.473 1.054 0.027 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.670 1.484 0.139 1.00 0.00 H new ATOM 82 N LEU A 7 3.140 3.427 3.223 1.00 0.00 N ATOM 83 CA LEU A 7 3.420 2.841 4.549 1.00 0.00 C ATOM 84 C LEU A 7 2.177 2.852 5.450 1.00 0.00 C ATOM 85 O LEU A 7 2.279 2.713 6.654 1.00 0.00 O ATOM 86 CB LEU A 7 4.529 3.701 5.140 1.00 0.00 C ATOM 87 CG LEU A 7 5.820 2.892 5.168 1.00 0.00 C ATOM 88 CD1 LEU A 7 6.918 3.716 5.836 1.00 0.00 C ATOM 89 CD2 LEU A 7 5.588 1.600 5.956 1.00 0.00 C ATOM 0 H LEU A 7 2.301 4.005 3.172 1.00 0.00 H new ATOM 0 HA LEU A 7 3.713 1.794 4.466 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.663 4.604 4.545 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.262 4.020 6.148 1.00 0.00 H new ATOM 0 HG LEU A 7 6.124 2.645 4.151 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.843 3.140 5.858 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.076 4.636 5.273 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.620 3.962 6.855 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.509 1.017 5.979 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.288 1.844 6.975 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.802 1.017 5.476 1.00 0.00 H new ATOM 101 N LYS A 8 1.007 3.006 4.891 1.00 0.00 N ATOM 102 CA LYS A 8 -0.221 3.013 5.740 1.00 0.00 C ATOM 103 C LYS A 8 -1.202 1.945 5.259 1.00 0.00 C ATOM 104 O LYS A 8 -1.152 1.511 4.125 1.00 0.00 O ATOM 105 CB LYS A 8 -0.835 4.400 5.556 1.00 0.00 C ATOM 106 CG LYS A 8 -0.007 5.435 6.319 1.00 0.00 C ATOM 107 CD LYS A 8 -0.936 6.277 7.194 1.00 0.00 C ATOM 108 CE LYS A 8 -2.000 6.943 6.319 1.00 0.00 C ATOM 109 NZ LYS A 8 -1.656 8.392 6.337 1.00 0.00 N ATOM 0 H LYS A 8 0.848 3.127 3.891 1.00 0.00 H new ATOM 0 HA LYS A 8 0.009 2.801 6.784 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.869 4.656 4.497 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.863 4.404 5.918 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.741 4.937 6.936 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.532 6.074 5.620 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.411 5.649 7.947 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.362 7.035 7.727 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.983 6.545 5.304 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.001 6.769 6.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.193 8.886 5.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.897 8.794 7.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.637 8.509 6.162 1.00 0.00 H new ATOM 123 N ARG A 9 -2.102 1.524 6.102 1.00 0.00 N ATOM 124 CA ARG A 9 -3.084 0.493 5.671 1.00 0.00 C ATOM 125 C ARG A 9 -3.948 1.064 4.544 1.00 0.00 C ATOM 126 O ARG A 9 -4.262 2.237 4.528 1.00 0.00 O ATOM 127 CB ARG A 9 -3.925 0.193 6.915 1.00 0.00 C ATOM 128 CG ARG A 9 -5.140 -0.660 6.530 1.00 0.00 C ATOM 129 CD ARG A 9 -4.837 -2.136 6.796 1.00 0.00 C ATOM 130 NE ARG A 9 -5.752 -2.886 5.890 1.00 0.00 N ATOM 131 CZ ARG A 9 -7.045 -2.748 6.005 1.00 0.00 C ATOM 132 NH1 ARG A 9 -7.640 -1.706 5.491 1.00 0.00 N ATOM 133 NH2 ARG A 9 -7.744 -3.654 6.631 1.00 0.00 N ATOM 0 H ARG A 9 -2.200 1.847 7.065 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.612 -0.413 5.290 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.321 -0.332 7.655 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.255 1.124 7.375 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.012 -0.348 7.104 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.382 -0.512 5.478 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.793 -2.369 6.584 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.016 -2.394 7.840 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.367 -3.508 5.179 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.095 -0.998 4.999 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.650 -1.599 5.582 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.280 -4.470 7.030 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.754 -3.547 6.721 1.00 0.00 H new ATOM 147 N CYS A 10 -4.319 0.254 3.592 1.00 0.00 N ATOM 148 CA CYS A 10 -5.143 0.778 2.465 1.00 0.00 C ATOM 149 C CYS A 10 -6.414 -0.056 2.271 1.00 0.00 C ATOM 150 O CYS A 10 -6.477 -1.209 2.647 1.00 0.00 O ATOM 151 CB CYS A 10 -4.226 0.676 1.240 1.00 0.00 C ATOM 152 SG CYS A 10 -4.180 -1.033 0.634 1.00 0.00 S ATOM 0 H CYS A 10 -4.091 -0.739 3.544 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.483 1.798 2.645 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.584 1.339 0.453 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.220 1.004 1.501 1.00 0.00 H new ATOM 157 N LYS A 11 -7.420 0.521 1.670 1.00 0.00 N ATOM 158 CA LYS A 11 -8.682 -0.235 1.433 1.00 0.00 C ATOM 159 C LYS A 11 -8.568 -1.029 0.130 1.00 0.00 C ATOM 160 O LYS A 11 -9.282 -1.987 -0.094 1.00 0.00 O ATOM 161 CB LYS A 11 -9.770 0.833 1.316 1.00 0.00 C ATOM 162 CG LYS A 11 -11.115 0.243 1.743 1.00 0.00 C ATOM 163 CD LYS A 11 -11.982 1.339 2.364 1.00 0.00 C ATOM 164 CE LYS A 11 -11.739 1.386 3.875 1.00 0.00 C ATOM 165 NZ LYS A 11 -12.784 2.303 4.414 1.00 0.00 N ATOM 0 H LYS A 11 -7.422 1.484 1.333 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.899 -0.947 2.230 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.522 1.690 1.942 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.830 1.195 0.290 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.622 -0.192 0.882 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.959 -0.562 2.461 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.744 2.304 1.916 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.035 1.144 2.160 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.821 0.393 4.317 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.738 1.754 4.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.678 2.382 5.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.678 3.243 3.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.727 1.924 4.191 1.00 0.00 H new ATOM 179 N ALA A 12 -7.671 -0.635 -0.733 1.00 0.00 N ATOM 180 CA ALA A 12 -7.506 -1.361 -2.024 1.00 0.00 C ATOM 181 C ALA A 12 -6.030 -1.388 -2.436 1.00 0.00 C ATOM 182 O ALA A 12 -5.309 -0.425 -2.266 1.00 0.00 O ATOM 183 CB ALA A 12 -8.331 -0.565 -3.034 1.00 0.00 C ATOM 0 H ALA A 12 -7.045 0.159 -0.599 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.833 -2.399 -1.957 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.261 -1.037 -4.014 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.373 -0.543 -2.716 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.948 0.454 -3.094 1.00 0.00 H new ATOM 189 N ASP A 13 -5.580 -2.487 -2.977 1.00 0.00 N ATOM 190 CA ASP A 13 -4.155 -2.590 -3.404 1.00 0.00 C ATOM 191 C ASP A 13 -3.725 -1.326 -4.158 1.00 0.00 C ATOM 192 O ASP A 13 -2.577 -0.931 -4.119 1.00 0.00 O ATOM 193 CB ASP A 13 -4.110 -3.807 -4.332 1.00 0.00 C ATOM 194 CG ASP A 13 -4.766 -5.006 -3.641 1.00 0.00 C ATOM 195 OD1 ASP A 13 -5.944 -4.917 -3.337 1.00 0.00 O ATOM 196 OD2 ASP A 13 -4.079 -5.992 -3.431 1.00 0.00 O ATOM 0 H ASP A 13 -6.141 -3.323 -3.143 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.479 -2.693 -2.555 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.628 -3.585 -5.265 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.077 -4.043 -4.589 1.00 0.00 H new ATOM 201 N ASN A 14 -4.633 -0.699 -4.857 1.00 0.00 N ATOM 202 CA ASN A 14 -4.269 0.529 -5.627 1.00 0.00 C ATOM 203 C ASN A 14 -4.462 1.797 -4.785 1.00 0.00 C ATOM 204 O ASN A 14 -3.925 2.842 -5.095 1.00 0.00 O ATOM 205 CB ASN A 14 -5.220 0.533 -6.823 1.00 0.00 C ATOM 206 CG ASN A 14 -4.678 -0.403 -7.905 1.00 0.00 C ATOM 207 OD1 ASN A 14 -3.687 -1.076 -7.702 1.00 0.00 O ATOM 208 ND2 ASN A 14 -5.292 -0.477 -9.055 1.00 0.00 N ATOM 0 H ASN A 14 -5.610 -0.982 -4.929 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.220 0.521 -5.924 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.214 0.211 -6.513 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.321 1.544 -7.218 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.940 -1.099 -9.782 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.124 0.088 -9.226 1.00 0.00 H new ATOM 215 N ASP A 15 -5.227 1.723 -3.732 1.00 0.00 N ATOM 216 CA ASP A 15 -5.452 2.935 -2.888 1.00 0.00 C ATOM 217 C ASP A 15 -4.120 3.583 -2.486 1.00 0.00 C ATOM 218 O ASP A 15 -4.053 4.763 -2.205 1.00 0.00 O ATOM 219 CB ASP A 15 -6.192 2.428 -1.664 1.00 0.00 C ATOM 220 CG ASP A 15 -7.532 3.153 -1.535 1.00 0.00 C ATOM 221 OD1 ASP A 15 -7.540 4.258 -1.016 1.00 0.00 O ATOM 222 OD2 ASP A 15 -8.530 2.591 -1.956 1.00 0.00 O ATOM 0 H ASP A 15 -5.706 0.879 -3.418 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.014 3.701 -3.422 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.355 1.353 -1.745 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.591 2.592 -0.770 1.00 0.00 H new ATOM 227 N CYS A 16 -3.062 2.822 -2.456 1.00 0.00 N ATOM 228 CA CYS A 16 -1.734 3.392 -2.069 1.00 0.00 C ATOM 229 C CYS A 16 -1.123 4.149 -3.247 1.00 0.00 C ATOM 230 O CYS A 16 -1.507 3.965 -4.384 1.00 0.00 O ATOM 231 CB CYS A 16 -0.877 2.172 -1.744 1.00 0.00 C ATOM 232 SG CYS A 16 -1.619 1.273 -0.365 1.00 0.00 S ATOM 0 H CYS A 16 -3.056 1.828 -2.683 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.809 4.091 -1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.801 1.524 -2.617 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.136 2.482 -1.488 1.00 0.00 H new ATOM 237 N CYS A 17 -0.165 4.990 -2.983 1.00 0.00 N ATOM 238 CA CYS A 17 0.479 5.747 -4.090 1.00 0.00 C ATOM 239 C CYS A 17 1.496 4.851 -4.799 1.00 0.00 C ATOM 240 O CYS A 17 2.097 5.240 -5.780 1.00 0.00 O ATOM 241 CB CYS A 17 1.182 6.929 -3.421 1.00 0.00 C ATOM 242 SG CYS A 17 -0.052 8.099 -2.799 1.00 0.00 S ATOM 0 H CYS A 17 0.200 5.186 -2.051 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.241 6.082 -4.837 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.808 6.576 -2.602 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.840 7.425 -4.135 1.00 0.00 H new ATOM 247 N GLY A 18 1.689 3.649 -4.319 1.00 0.00 N ATOM 248 CA GLY A 18 2.661 2.743 -4.986 1.00 0.00 C ATOM 249 C GLY A 18 1.896 1.645 -5.720 1.00 0.00 C ATOM 250 O GLY A 18 2.471 0.838 -6.424 1.00 0.00 O ATOM 0 H GLY A 18 1.218 3.262 -3.501 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.279 3.304 -5.687 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.334 2.305 -4.249 1.00 0.00 H new ATOM 254 N LYS A 19 0.602 1.605 -5.556 1.00 0.00 N ATOM 255 CA LYS A 19 -0.205 0.555 -6.236 1.00 0.00 C ATOM 256 C LYS A 19 0.257 -0.829 -5.783 1.00 0.00 C ATOM 257 O LYS A 19 -0.076 -1.834 -6.379 1.00 0.00 O ATOM 258 CB LYS A 19 0.059 0.748 -7.730 1.00 0.00 C ATOM 259 CG LYS A 19 -0.161 2.214 -8.104 1.00 0.00 C ATOM 260 CD LYS A 19 0.236 2.435 -9.565 1.00 0.00 C ATOM 261 CE LYS A 19 -0.537 3.628 -10.131 1.00 0.00 C ATOM 262 NZ LYS A 19 0.513 4.595 -10.559 1.00 0.00 N ATOM 0 H LYS A 19 0.069 2.256 -4.979 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.267 0.633 -6.003 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.079 0.450 -7.971 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.605 0.110 -8.313 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.206 2.485 -7.955 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.431 2.859 -7.454 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.308 2.616 -9.638 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.023 1.540 -10.150 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.165 3.330 -10.970 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.195 4.065 -9.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.062 5.442 -10.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.091 4.866 -9.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.119 4.153 -11.279 1.00 0.00 H new ATOM 276 N LYS A 20 1.022 -0.887 -4.728 1.00 0.00 N ATOM 277 CA LYS A 20 1.505 -2.203 -4.234 1.00 0.00 C ATOM 278 C LYS A 20 1.219 -2.334 -2.739 1.00 0.00 C ATOM 279 O LYS A 20 2.117 -2.353 -1.915 1.00 0.00 O ATOM 280 CB LYS A 20 3.010 -2.209 -4.504 1.00 0.00 C ATOM 281 CG LYS A 20 3.636 -0.932 -3.939 1.00 0.00 C ATOM 282 CD LYS A 20 5.158 -1.006 -4.069 1.00 0.00 C ATOM 283 CE LYS A 20 5.566 -0.732 -5.519 1.00 0.00 C ATOM 284 NZ LYS A 20 6.028 0.685 -5.528 1.00 0.00 N ATOM 0 H LYS A 20 1.332 -0.079 -4.188 1.00 0.00 H new ATOM 0 HA LYS A 20 1.009 -3.039 -4.727 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.469 -3.085 -4.046 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.198 -2.275 -5.576 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.257 -0.061 -4.474 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.356 -0.810 -2.893 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.625 -0.278 -3.406 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.512 -1.990 -3.761 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.359 -1.408 -5.840 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.727 -0.878 -6.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.325 0.947 -6.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.251 1.306 -5.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.831 0.792 -4.876 1.00 0.00 H new ATOM 298 N CYS A 21 -0.027 -2.435 -2.381 1.00 0.00 N ATOM 299 CA CYS A 21 -0.371 -2.580 -0.947 1.00 0.00 C ATOM 300 C CYS A 21 -0.151 -4.046 -0.541 1.00 0.00 C ATOM 301 O CYS A 21 -0.821 -4.933 -1.033 1.00 0.00 O ATOM 302 CB CYS A 21 -1.846 -2.208 -0.866 1.00 0.00 C ATOM 303 SG CYS A 21 -2.242 -1.582 0.786 1.00 0.00 S ATOM 0 H CYS A 21 -0.821 -2.423 -3.021 1.00 0.00 H new ATOM 0 HA CYS A 21 0.232 -1.958 -0.286 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.080 -1.452 -1.615 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.461 -3.079 -1.090 1.00 0.00 H new ATOM 308 N LYS A 22 0.792 -4.319 0.320 1.00 0.00 N ATOM 309 CA LYS A 22 1.047 -5.742 0.705 1.00 0.00 C ATOM 310 C LYS A 22 0.029 -6.225 1.737 1.00 0.00 C ATOM 311 O LYS A 22 -0.393 -5.479 2.590 1.00 0.00 O ATOM 312 CB LYS A 22 2.452 -5.747 1.301 1.00 0.00 C ATOM 313 CG LYS A 22 2.954 -7.189 1.396 1.00 0.00 C ATOM 314 CD LYS A 22 4.287 -7.313 0.659 1.00 0.00 C ATOM 315 CE LYS A 22 5.270 -8.116 1.511 1.00 0.00 C ATOM 316 NZ LYS A 22 6.087 -8.883 0.530 1.00 0.00 N ATOM 0 H LYS A 22 1.392 -3.628 0.771 1.00 0.00 H new ATOM 0 HA LYS A 22 0.958 -6.411 -0.151 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.125 -5.155 0.681 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.442 -5.287 2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.076 -7.475 2.441 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.222 -7.870 0.962 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.138 -7.804 -0.303 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.693 -6.323 0.452 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.894 -7.460 2.118 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.746 -8.783 2.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.787 -9.461 1.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.467 -9.503 -0.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.579 -8.222 -0.105 1.00 0.00 H new ATOM 330 N ARG A 23 -0.364 -7.473 1.652 1.00 0.00 N ATOM 331 CA ARG A 23 -1.360 -8.046 2.615 1.00 0.00 C ATOM 332 C ARG A 23 -0.819 -9.332 3.244 1.00 0.00 C ATOM 333 O ARG A 23 0.280 -9.766 2.963 1.00 0.00 O ATOM 334 CB ARG A 23 -2.614 -8.397 1.797 1.00 0.00 C ATOM 335 CG ARG A 23 -2.282 -8.509 0.303 1.00 0.00 C ATOM 336 CD ARG A 23 -1.375 -9.719 0.068 1.00 0.00 C ATOM 337 NE ARG A 23 -2.300 -10.829 -0.291 1.00 0.00 N ATOM 338 CZ ARG A 23 -1.837 -12.038 -0.452 1.00 0.00 C ATOM 339 NH1 ARG A 23 -1.072 -12.571 0.461 1.00 0.00 N ATOM 340 NH2 ARG A 23 -2.139 -12.714 -1.527 1.00 0.00 N ATOM 0 H ARG A 23 -0.032 -8.130 0.946 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.571 -7.331 3.410 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.032 -9.339 2.152 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.377 -7.633 1.948 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.199 -8.611 -0.277 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.788 -7.600 -0.039 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.660 -9.527 -0.732 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.798 -9.959 0.961 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.296 -10.644 -0.411 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.836 -12.042 1.301 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.710 -13.516 0.335 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.737 -12.297 -2.241 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.777 -13.659 -1.653 1.00 0.00 H new ATOM 438 N LYS A 30 -2.750 -5.104 2.851 1.00 0.00 N ATOM 439 CA LYS A 30 -2.694 -4.689 4.278 1.00 0.00 C ATOM 440 C LYS A 30 -2.117 -3.279 4.385 1.00 0.00 C ATOM 441 O LYS A 30 -2.809 -2.342 4.725 1.00 0.00 O ATOM 442 CB LYS A 30 -1.810 -5.688 5.020 1.00 0.00 C ATOM 443 CG LYS A 30 -2.646 -6.907 5.411 1.00 0.00 C ATOM 444 CD LYS A 30 -1.758 -7.926 6.121 1.00 0.00 C ATOM 445 CE LYS A 30 -1.300 -7.354 7.464 1.00 0.00 C ATOM 446 NZ LYS A 30 0.135 -7.014 7.264 1.00 0.00 N ATOM 0 HA LYS A 30 -3.692 -4.678 4.716 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.975 -5.992 4.388 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.384 -5.224 5.910 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.465 -6.605 6.064 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.094 -7.354 4.523 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.306 -8.855 6.277 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.894 -8.165 5.502 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.881 -6.473 7.737 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.426 -8.080 8.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.415 -6.277 7.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.717 -7.862 7.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.277 -6.665 6.295 1.00 0.00 H new ATOM 460 N ARG A 31 -0.860 -3.119 4.084 1.00 0.00 N ATOM 461 CA ARG A 31 -0.242 -1.764 4.163 1.00 0.00 C ATOM 462 C ARG A 31 0.488 -1.429 2.860 1.00 0.00 C ATOM 463 O ARG A 31 1.071 -2.284 2.224 1.00 0.00 O ATOM 464 CB ARG A 31 0.752 -1.845 5.321 1.00 0.00 C ATOM 465 CG ARG A 31 0.433 -0.754 6.344 1.00 0.00 C ATOM 466 CD ARG A 31 1.080 -1.109 7.684 1.00 0.00 C ATOM 467 NE ARG A 31 0.028 -1.847 8.435 1.00 0.00 N ATOM 468 CZ ARG A 31 0.364 -2.784 9.279 1.00 0.00 C ATOM 469 NH1 ARG A 31 1.533 -2.754 9.856 1.00 0.00 N ATOM 470 NH2 ARG A 31 -0.470 -3.752 9.543 1.00 0.00 N ATOM 0 H ARG A 31 -0.233 -3.866 3.787 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.989 -0.986 4.317 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.699 -2.827 5.792 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.770 -1.724 4.950 1.00 0.00 H new ATOM 0 HG2 ARG A 31 0.803 0.209 5.993 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.646 -0.656 6.463 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.969 -1.724 7.543 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.394 -0.214 8.221 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.956 -1.620 8.290 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.185 -1.998 9.648 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.795 -3.487 10.516 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.384 -3.776 9.090 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.208 -4.485 10.202 1.00 0.00 H new ATOM 484 N CYS A 32 0.462 -0.187 2.467 1.00 0.00 N ATOM 485 CA CYS A 32 1.157 0.217 1.209 1.00 0.00 C ATOM 486 C CYS A 32 2.650 -0.124 1.292 1.00 0.00 C ATOM 487 O CYS A 32 3.443 0.653 1.785 1.00 0.00 O ATOM 488 CB CYS A 32 0.963 1.732 1.119 1.00 0.00 C ATOM 489 SG CYS A 32 -0.796 2.121 1.271 1.00 0.00 S ATOM 0 H CYS A 32 -0.011 0.569 2.962 1.00 0.00 H new ATOM 0 HA CYS A 32 0.760 -0.301 0.336 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.526 2.230 1.908 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.348 2.104 0.169 1.00 0.00 H new ATOM 494 N ARG A 33 3.042 -1.276 0.813 1.00 0.00 N ATOM 495 CA ARG A 33 4.487 -1.649 0.867 1.00 0.00 C ATOM 496 C ARG A 33 4.788 -2.784 -0.117 1.00 0.00 C ATOM 497 O ARG A 33 5.954 -3.105 -0.282 1.00 0.00 O ATOM 498 CB ARG A 33 4.735 -2.097 2.308 1.00 0.00 C ATOM 499 CG ARG A 33 3.984 -3.400 2.587 1.00 0.00 C ATOM 500 CD ARG A 33 4.284 -3.863 4.016 1.00 0.00 C ATOM 501 NE ARG A 33 2.949 -4.122 4.627 1.00 0.00 N ATOM 502 CZ ARG A 33 2.748 -5.216 5.311 1.00 0.00 C ATOM 503 NH1 ARG A 33 3.086 -6.370 4.806 1.00 0.00 N ATOM 504 NH2 ARG A 33 2.213 -5.154 6.501 1.00 0.00 N ATOM 505 OXT ARG A 33 3.850 -3.316 -0.685 1.00 0.00 O ATOM 0 H ARG A 33 2.428 -1.971 0.389 1.00 0.00 H new ATOM 0 HA ARG A 33 5.133 -0.817 0.587 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.803 -2.240 2.474 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.406 -1.322 3.000 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.912 -3.250 2.459 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.286 -4.167 1.873 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.900 -4.762 4.018 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.831 -3.101 4.571 1.00 0.00 H new ATOM 0 HE ARG A 33 2.194 -3.446 4.511 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.507 -6.417 3.878 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.930 -7.225 5.339 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.952 -4.251 6.896 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.056 -6.009 7.035 1.00 0.00 H new