USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 149 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 4 TYR OH : rot 180:sc= -3.13! USER MOD Single : A 9 GLN : amide:sc= -0.0268 X(o=-0.027,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS :FLIP no HE2:sc= -0.157 F(o=-0.73,f=-0.16) USER MOD Single : A 13 ASN : amide:sc= -0.0979 X(o=-0.098,f=-0.098) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 -4.184 7.131 -5.032 1.00 1.00 N ATOM 16 CA PRO A 2 -2.758 6.801 -5.040 1.00 1.00 C ATOM 17 C PRO A 2 -2.503 5.298 -4.975 1.00 1.00 C ATOM 18 O PRO A 2 -3.410 4.488 -5.180 1.00 1.00 O ATOM 19 CB PRO A 2 -2.209 7.490 -3.779 1.00 1.00 C ATOM 20 CG PRO A 2 -3.311 8.371 -3.290 1.00 1.00 C ATOM 21 CD PRO A 2 -4.583 7.726 -3.752 1.00 1.00 C ATOM 0 HA PRO A 2 -2.280 7.132 -5.962 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -1.928 6.757 -3.023 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -1.315 8.071 -4.007 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -3.289 8.459 -2.204 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -3.214 9.379 -3.693 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -4.937 6.974 -3.047 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -5.386 8.452 -3.874 1.00 1.00 H new ATOM 29 N CYS A 3 -1.256 4.942 -4.689 1.00 1.00 N ATOM 30 CA CYS A 3 -0.848 3.544 -4.598 1.00 1.00 C ATOM 31 C CYS A 3 -1.627 2.799 -3.524 1.00 1.00 C ATOM 32 O CYS A 3 -2.240 1.764 -3.789 1.00 1.00 O ATOM 33 CB CYS A 3 0.640 3.448 -4.295 1.00 1.00 C ATOM 34 SG CYS A 3 1.304 1.748 -4.332 1.00 1.00 S ATOM 0 H CYS A 3 -0.504 5.608 -4.515 1.00 1.00 H new ATOM 0 HA CYS A 3 -1.061 3.081 -5.561 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.186 4.055 -5.017 1.00 1.00 H new ATOM 0 HB3 CYS A 3 0.827 3.878 -3.311 1.00 1.00 H new ATOM 39 N TYR A 4 -1.581 3.323 -2.306 1.00 1.00 N ATOM 40 CA TYR A 4 -2.262 2.699 -1.182 1.00 1.00 C ATOM 41 C TYR A 4 -3.724 2.403 -1.496 1.00 1.00 C ATOM 42 O TYR A 4 -4.125 1.244 -1.553 1.00 1.00 O ATOM 43 CB TYR A 4 -2.157 3.567 0.058 1.00 1.00 C ATOM 44 CG TYR A 4 -2.419 2.802 1.333 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.410 2.061 1.935 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.674 2.808 1.925 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.646 1.346 3.093 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.916 2.098 3.084 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.899 1.368 3.663 1.00 1.00 C ATOM 50 OH TYR A 4 -3.142 0.659 4.813 1.00 1.00 O ATOM 0 H TYR A 4 -1.078 4.179 -2.072 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.765 1.748 -0.992 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -1.162 4.009 0.103 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.868 4.390 -0.019 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -0.426 2.044 1.491 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.473 3.376 1.472 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.852 0.773 3.549 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -4.897 2.114 3.535 1.00 1.00 H new ATOM 0 HH TYR A 4 -4.076 0.783 5.083 1.00 1.00 H new ATOM 60 N GLU A 5 -4.517 3.451 -1.701 1.00 1.00 N ATOM 61 CA GLU A 5 -5.938 3.283 -2.010 1.00 1.00 C ATOM 62 C GLU A 5 -6.127 2.302 -3.163 1.00 1.00 C ATOM 63 O GLU A 5 -6.854 1.313 -3.032 1.00 1.00 O ATOM 64 CB GLU A 5 -6.576 4.631 -2.352 1.00 1.00 C ATOM 65 CG GLU A 5 -7.624 5.080 -1.347 1.00 1.00 C ATOM 66 CD GLU A 5 -8.892 5.580 -2.011 1.00 1.00 C ATOM 67 OE1 GLU A 5 -9.484 4.822 -2.807 1.00 1.00 O ATOM 68 OE2 GLU A 5 -9.293 6.730 -1.734 1.00 1.00 O ATOM 0 H GLU A 5 -4.204 4.421 -1.660 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.432 2.878 -1.127 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.795 5.389 -2.413 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -7.035 4.567 -3.339 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -7.868 4.248 -0.686 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -7.208 5.871 -0.723 1.00 1.00 H new ATOM 75 N VAL A 6 -5.451 2.558 -4.287 1.00 1.00 N ATOM 76 CA VAL A 6 -5.539 1.665 -5.437 1.00 1.00 C ATOM 77 C VAL A 6 -5.335 0.230 -4.968 1.00 1.00 C ATOM 78 O VAL A 6 -5.958 -0.705 -5.471 1.00 1.00 O ATOM 79 CB VAL A 6 -4.490 2.027 -6.507 1.00 1.00 C ATOM 80 CG1 VAL A 6 -4.335 0.909 -7.532 1.00 1.00 C ATOM 81 CG2 VAL A 6 -4.861 3.334 -7.192 1.00 1.00 C ATOM 0 H VAL A 6 -4.845 3.367 -4.421 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.525 1.772 -5.890 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.530 2.154 -6.007 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -3.588 1.195 -8.273 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.016 -0.004 -7.029 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.290 0.735 -8.028 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -4.111 3.576 -7.945 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -5.835 3.230 -7.671 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.904 4.133 -6.452 1.00 1.00 H new ATOM 91 N CYS A 7 -4.477 0.086 -3.965 1.00 1.00 N ATOM 92 CA CYS A 7 -4.195 -1.202 -3.363 1.00 1.00 C ATOM 93 C CYS A 7 -5.410 -1.664 -2.572 1.00 1.00 C ATOM 94 O CYS A 7 -5.926 -2.761 -2.772 1.00 1.00 O ATOM 95 CB CYS A 7 -2.989 -1.073 -2.441 1.00 1.00 C ATOM 96 SG CYS A 7 -1.850 -2.486 -2.479 1.00 1.00 S ATOM 0 H CYS A 7 -3.960 0.861 -3.550 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.975 -1.935 -4.139 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.438 -0.172 -2.710 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.343 -0.937 -1.419 1.00 1.00 H new ATOM 101 N LEU A 8 -5.875 -0.794 -1.680 1.00 1.00 N ATOM 102 CA LEU A 8 -7.035 -1.070 -0.860 1.00 1.00 C ATOM 103 C LEU A 8 -8.169 -1.624 -1.709 1.00 1.00 C ATOM 104 O LEU A 8 -8.995 -2.402 -1.232 1.00 1.00 O ATOM 105 CB LEU A 8 -7.463 0.219 -0.163 1.00 1.00 C ATOM 106 CG LEU A 8 -6.404 0.838 0.748 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.962 2.059 1.463 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.896 -0.187 1.753 1.00 1.00 C ATOM 0 H LEU A 8 -5.454 0.119 -1.511 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.784 -1.821 -0.111 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.741 0.950 -0.922 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -8.356 0.016 0.428 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.564 1.157 0.131 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -6.193 2.486 2.107 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -7.273 2.801 0.727 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.820 1.766 2.068 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -5.143 0.273 2.393 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.726 -0.539 2.365 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.455 -1.030 1.221 1.00 1.00 H new ATOM 120 N GLN A 9 -8.191 -1.226 -2.977 1.00 1.00 N ATOM 121 CA GLN A 9 -9.207 -1.691 -3.906 1.00 1.00 C ATOM 122 C GLN A 9 -9.020 -3.179 -4.205 1.00 1.00 C ATOM 123 O GLN A 9 -8.730 -3.566 -5.337 1.00 1.00 O ATOM 124 CB GLN A 9 -9.157 -0.881 -5.205 1.00 1.00 C ATOM 125 CG GLN A 9 -10.159 0.262 -5.247 1.00 1.00 C ATOM 126 CD GLN A 9 -11.120 0.155 -6.415 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.228 1.070 -7.231 1.00 1.00 O ATOM 128 NE2 GLN A 9 -11.825 -0.967 -6.500 1.00 1.00 N ATOM 0 H GLN A 9 -7.513 -0.581 -3.383 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.184 -1.549 -3.444 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.153 -0.478 -5.334 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.343 -1.548 -6.047 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.726 0.278 -4.316 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.622 1.208 -5.309 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -11.703 -1.700 -5.801 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -12.488 -1.096 -7.264 1.00 1.00 H new ATOM 137 N GLN A 10 -9.197 -4.004 -3.174 1.00 1.00 N ATOM 138 CA GLN A 10 -9.066 -5.449 -3.290 1.00 1.00 C ATOM 139 C GLN A 10 -7.620 -5.877 -3.526 1.00 1.00 C ATOM 140 O GLN A 10 -7.346 -6.729 -4.371 1.00 1.00 O ATOM 141 CB GLN A 10 -9.968 -5.969 -4.406 1.00 1.00 C ATOM 142 CG GLN A 10 -11.361 -6.339 -3.927 1.00 1.00 C ATOM 143 CD GLN A 10 -11.757 -7.750 -4.314 1.00 1.00 C ATOM 144 OE1 GLN A 10 -11.771 -8.655 -3.480 1.00 1.00 O ATOM 145 NE2 GLN A 10 -12.083 -7.945 -5.587 1.00 1.00 N ATOM 0 H GLN A 10 -9.436 -3.685 -2.235 1.00 1.00 H new ATOM 0 HA GLN A 10 -9.379 -5.886 -2.342 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -10.048 -5.209 -5.183 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -9.504 -6.843 -4.862 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -11.407 -6.238 -2.843 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -12.083 -5.636 -4.344 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -12.058 -7.166 -6.245 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -12.359 -8.874 -5.906 1.00 1.00 H new ATOM 154 N HIS A 11 -6.698 -5.297 -2.761 1.00 1.00 N ATOM 155 CA HIS A 11 -5.282 -5.647 -2.885 1.00 1.00 C ATOM 156 C HIS A 11 -4.606 -5.696 -1.516 1.00 1.00 C ATOM 157 O HIS A 11 -5.258 -5.547 -0.483 1.00 1.00 O ATOM 158 CB HIS A 11 -4.551 -4.661 -3.799 1.00 1.00 C ATOM 159 CG HIS A 11 -3.523 -5.306 -4.676 1.00 1.00 C ATOM 160 ND1 HIS A 11 -2.169 -5.263 -4.637 1.00 1.00 N flip ATOM 161 CD2 HIS A 11 -3.846 -6.109 -5.750 1.00 1.00 C flip ATOM 162 CE1 HIS A 11 -1.707 -6.032 -5.676 1.00 1.00 C flip ATOM 163 NE2 HIS A 11 -2.738 -6.531 -6.332 1.00 1.00 N flip ATOM 0 H HIS A 11 -6.901 -4.589 -2.055 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.227 -6.639 -3.332 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -5.281 -4.149 -4.426 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.068 -3.900 -3.186 1.00 1.00 H new ATOM 0 HD1 HIS A 11 -1.599 -4.754 -3.961 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -4.849 -6.355 -6.066 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -0.668 -6.201 -5.918 1.00 1.00 H new ATOM 172 N GLY A 12 -3.293 -5.917 -1.518 1.00 1.00 N ATOM 173 CA GLY A 12 -2.540 -5.997 -0.276 1.00 1.00 C ATOM 174 C GLY A 12 -2.785 -4.821 0.651 1.00 1.00 C ATOM 175 O GLY A 12 -3.074 -3.712 0.201 1.00 1.00 O ATOM 0 H GLY A 12 -2.735 -6.043 -2.362 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.803 -6.920 0.241 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.476 -6.053 -0.507 1.00 1.00 H new ATOM 179 N ASN A 13 -2.668 -5.069 1.954 1.00 1.00 N ATOM 180 CA ASN A 13 -2.876 -4.038 2.959 1.00 1.00 C ATOM 181 C ASN A 13 -1.574 -3.292 3.252 1.00 1.00 C ATOM 182 O ASN A 13 -0.651 -3.290 2.439 1.00 1.00 O ATOM 183 CB ASN A 13 -3.421 -4.661 4.248 1.00 1.00 C ATOM 184 CG ASN A 13 -4.195 -5.944 4.007 1.00 1.00 C ATOM 185 OD1 ASN A 13 -3.732 -7.035 4.340 1.00 1.00 O ATOM 186 ND2 ASN A 13 -5.383 -5.818 3.426 1.00 1.00 N ATOM 0 H ASN A 13 -2.428 -5.984 2.337 1.00 1.00 H new ATOM 0 HA ASN A 13 -3.602 -3.325 2.570 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -2.591 -4.866 4.925 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -4.069 -3.941 4.747 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -5.950 -6.645 3.240 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -5.728 -4.894 3.166 1.00 1.00 H new ATOM 193 N VAL A 14 -1.511 -2.660 4.423 1.00 1.00 N ATOM 194 CA VAL A 14 -0.333 -1.907 4.839 1.00 1.00 C ATOM 195 C VAL A 14 0.960 -2.688 4.591 1.00 1.00 C ATOM 196 O VAL A 14 1.646 -2.468 3.594 1.00 1.00 O ATOM 197 CB VAL A 14 -0.424 -1.536 6.337 1.00 1.00 C ATOM 198 CG1 VAL A 14 0.892 -0.959 6.842 1.00 1.00 C ATOM 199 CG2 VAL A 14 -1.562 -0.558 6.579 1.00 1.00 C ATOM 0 H VAL A 14 -2.270 -2.656 5.104 1.00 1.00 H new ATOM 0 HA VAL A 14 -0.308 -0.999 4.237 1.00 1.00 H new ATOM 0 HB VAL A 14 -0.627 -2.450 6.896 1.00 1.00 H new ATOM 0 HG11 VAL A 14 0.797 -0.708 7.898 1.00 1.00 H new ATOM 0 HG12 VAL A 14 1.685 -1.696 6.714 1.00 1.00 H new ATOM 0 HG13 VAL A 14 1.136 -0.060 6.276 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -1.609 -0.310 7.639 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -1.391 0.350 6.001 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -2.504 -1.012 6.271 1.00 1.00 H new ATOM 209 N LYS A 15 1.286 -3.584 5.519 1.00 1.00 N ATOM 210 CA LYS A 15 2.500 -4.396 5.444 1.00 1.00 C ATOM 211 C LYS A 15 2.796 -4.886 4.026 1.00 1.00 C ATOM 212 O LYS A 15 3.745 -4.433 3.388 1.00 1.00 O ATOM 213 CB LYS A 15 2.379 -5.594 6.387 1.00 1.00 C ATOM 214 CG LYS A 15 1.946 -5.217 7.796 1.00 1.00 C ATOM 215 CD LYS A 15 0.618 -5.862 8.167 1.00 1.00 C ATOM 216 CE LYS A 15 -0.529 -4.864 8.098 1.00 1.00 C ATOM 217 NZ LYS A 15 -1.528 -5.092 9.179 1.00 1.00 N ATOM 0 H LYS A 15 0.717 -3.769 6.345 1.00 1.00 H new ATOM 0 HA LYS A 15 3.331 -3.759 5.745 1.00 1.00 H new ATOM 0 HB2 LYS A 15 1.661 -6.302 5.972 1.00 1.00 H new ATOM 0 HB3 LYS A 15 3.340 -6.106 6.436 1.00 1.00 H new ATOM 0 HG2 LYS A 15 2.712 -5.526 8.507 1.00 1.00 H new ATOM 0 HG3 LYS A 15 1.858 -4.133 7.872 1.00 1.00 H new ATOM 0 HD2 LYS A 15 0.417 -6.695 7.494 1.00 1.00 H new ATOM 0 HD3 LYS A 15 0.682 -6.274 9.174 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -0.134 -3.851 8.176 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -1.020 -4.941 7.128 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -2.293 -4.392 9.098 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -1.924 -6.050 9.090 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -1.066 -4.993 10.105 1.00 1.00 H new ATOM 231 N GLU A 16 1.993 -5.828 3.551 1.00 1.00 N ATOM 232 CA GLU A 16 2.181 -6.399 2.220 1.00 1.00 C ATOM 233 C GLU A 16 2.356 -5.322 1.153 1.00 1.00 C ATOM 234 O GLU A 16 3.437 -5.171 0.578 1.00 1.00 O ATOM 235 CB GLU A 16 0.999 -7.301 1.859 1.00 1.00 C ATOM 236 CG GLU A 16 1.404 -8.572 1.131 1.00 1.00 C ATOM 237 CD GLU A 16 0.210 -9.402 0.701 1.00 1.00 C ATOM 238 OE1 GLU A 16 -0.761 -9.496 1.482 1.00 1.00 O ATOM 239 OE2 GLU A 16 0.246 -9.959 -0.417 1.00 1.00 O ATOM 0 H GLU A 16 1.203 -6.215 4.067 1.00 1.00 H new ATOM 0 HA GLU A 16 3.097 -6.989 2.248 1.00 1.00 H new ATOM 0 HB2 GLU A 16 0.465 -7.569 2.771 1.00 1.00 H new ATOM 0 HB3 GLU A 16 0.303 -6.741 1.235 1.00 1.00 H new ATOM 0 HG2 GLU A 16 1.996 -8.311 0.254 1.00 1.00 H new ATOM 0 HG3 GLU A 16 2.043 -9.170 1.780 1.00 1.00 H new ATOM 246 N CYS A 17 1.288 -4.584 0.878 1.00 1.00 N ATOM 247 CA CYS A 17 1.334 -3.538 -0.135 1.00 1.00 C ATOM 248 C CYS A 17 2.530 -2.614 0.066 1.00 1.00 C ATOM 249 O CYS A 17 3.066 -2.071 -0.898 1.00 1.00 O ATOM 250 CB CYS A 17 0.048 -2.721 -0.134 1.00 1.00 C ATOM 251 SG CYS A 17 -0.171 -1.724 -1.639 1.00 1.00 S ATOM 0 H CYS A 17 0.384 -4.689 1.339 1.00 1.00 H new ATOM 0 HA CYS A 17 1.440 -4.033 -1.100 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.802 -3.394 -0.026 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.045 -2.062 0.734 1.00 1.00 H new ATOM 256 N GLU A 18 2.953 -2.436 1.315 1.00 1.00 N ATOM 257 CA GLU A 18 4.095 -1.573 1.602 1.00 1.00 C ATOM 258 C GLU A 18 5.309 -2.018 0.798 1.00 1.00 C ATOM 259 O GLU A 18 5.880 -1.240 0.033 1.00 1.00 O ATOM 260 CB GLU A 18 4.423 -1.576 3.098 1.00 1.00 C ATOM 261 CG GLU A 18 4.285 -0.211 3.752 1.00 1.00 C ATOM 262 CD GLU A 18 5.203 -0.041 4.947 1.00 1.00 C ATOM 263 OE1 GLU A 18 6.179 -0.813 5.061 1.00 1.00 O ATOM 264 OE2 GLU A 18 4.946 0.863 5.769 1.00 1.00 O ATOM 0 H GLU A 18 2.529 -2.871 2.134 1.00 1.00 H new ATOM 0 HA GLU A 18 3.832 -0.556 1.312 1.00 1.00 H new ATOM 0 HB2 GLU A 18 3.764 -2.281 3.605 1.00 1.00 H new ATOM 0 HB3 GLU A 18 5.443 -1.935 3.238 1.00 1.00 H new ATOM 0 HG2 GLU A 18 4.504 0.564 3.017 1.00 1.00 H new ATOM 0 HG3 GLU A 18 3.252 -0.067 4.069 1.00 1.00 H new ATOM 271 N GLU A 19 5.687 -3.280 0.960 1.00 1.00 N ATOM 272 CA GLU A 19 6.819 -3.830 0.232 1.00 1.00 C ATOM 273 C GLU A 19 6.481 -3.943 -1.251 1.00 1.00 C ATOM 274 O GLU A 19 7.362 -3.880 -2.108 1.00 1.00 O ATOM 275 CB GLU A 19 7.202 -5.202 0.792 1.00 1.00 C ATOM 276 CG GLU A 19 8.432 -5.171 1.684 1.00 1.00 C ATOM 277 CD GLU A 19 8.097 -5.377 3.148 1.00 1.00 C ATOM 278 OE1 GLU A 19 7.808 -6.529 3.535 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.124 -4.387 3.909 1.00 1.00 O ATOM 0 H GLU A 19 5.226 -3.939 1.588 1.00 1.00 H new ATOM 0 HA GLU A 19 7.669 -3.159 0.352 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.361 -5.601 1.359 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.381 -5.887 -0.037 1.00 1.00 H new ATOM 0 HG2 GLU A 19 9.129 -5.945 1.362 1.00 1.00 H new ATOM 0 HG3 GLU A 19 8.940 -4.214 1.563 1.00 1.00 H new ATOM 286 N ALA A 20 5.193 -4.109 -1.544 1.00 1.00 N ATOM 287 CA ALA A 20 4.731 -4.230 -2.920 1.00 1.00 C ATOM 288 C ALA A 20 4.781 -2.888 -3.650 1.00 1.00 C ATOM 289 O ALA A 20 4.946 -2.845 -4.869 1.00 1.00 O ATOM 290 CB ALA A 20 3.319 -4.796 -2.952 1.00 1.00 C ATOM 0 H ALA A 20 4.452 -4.162 -0.845 1.00 1.00 H new ATOM 0 HA ALA A 20 5.403 -4.914 -3.438 1.00 1.00 H new ATOM 0 HB1 ALA A 20 2.985 -4.882 -3.986 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.311 -5.781 -2.485 1.00 1.00 H new ATOM 0 HB3 ALA A 20 2.648 -4.131 -2.408 1.00 1.00 H new ATOM 296 N CYS A 21 4.636 -1.794 -2.903 1.00 1.00 N ATOM 297 CA CYS A 21 4.664 -0.460 -3.498 1.00 1.00 C ATOM 298 C CYS A 21 6.051 0.170 -3.373 1.00 1.00 C ATOM 299 O CYS A 21 6.394 1.084 -4.123 1.00 1.00 O ATOM 300 CB CYS A 21 3.614 0.441 -2.840 1.00 1.00 C ATOM 301 SG CYS A 21 3.245 1.965 -3.774 1.00 1.00 S ATOM 0 H CYS A 21 4.499 -1.805 -1.892 1.00 1.00 H new ATOM 0 HA CYS A 21 4.430 -0.561 -4.558 1.00 1.00 H new ATOM 0 HB2 CYS A 21 2.692 -0.127 -2.714 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.959 0.714 -1.843 1.00 1.00 H new ATOM 306 N LYS A 22 6.843 -0.326 -2.423 1.00 1.00 N ATOM 307 CA LYS A 22 8.197 0.179 -2.195 1.00 1.00 C ATOM 308 C LYS A 22 8.238 1.706 -2.212 1.00 1.00 C ATOM 309 O LYS A 22 9.244 2.306 -2.589 1.00 1.00 O ATOM 310 CB LYS A 22 9.158 -0.382 -3.244 1.00 1.00 C ATOM 311 CG LYS A 22 8.831 0.056 -4.659 1.00 1.00 C ATOM 312 CD LYS A 22 9.994 -0.195 -5.606 1.00 1.00 C ATOM 313 CE LYS A 22 10.047 -1.648 -6.051 1.00 1.00 C ATOM 314 NZ LYS A 22 11.220 -2.362 -5.474 1.00 1.00 N ATOM 0 H LYS A 22 6.568 -1.082 -1.795 1.00 1.00 H new ATOM 0 HA LYS A 22 8.510 -0.155 -1.206 1.00 1.00 H new ATOM 0 HB2 LYS A 22 10.173 -0.068 -3.000 1.00 1.00 H new ATOM 0 HB3 LYS A 22 9.141 -1.471 -3.196 1.00 1.00 H new ATOM 0 HG2 LYS A 22 7.951 -0.481 -5.012 1.00 1.00 H new ATOM 0 HG3 LYS A 22 8.580 1.117 -4.663 1.00 1.00 H new ATOM 0 HD2 LYS A 22 9.899 0.451 -6.479 1.00 1.00 H new ATOM 0 HD3 LYS A 22 10.929 0.070 -5.113 1.00 1.00 H new ATOM 0 HE2 LYS A 22 9.130 -2.154 -5.750 1.00 1.00 H new ATOM 0 HE3 LYS A 22 10.093 -1.693 -7.139 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 11.221 -3.349 -5.801 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 12.097 -1.895 -5.782 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 11.163 -2.341 -4.436 1.00 1.00 H new