USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 187 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 HIS : no HD1:sc= 0 X(o=0,f=-0.0013) USER MOD Single : A 10 SER OG : rot -33:sc= -3.2! USER MOD Single : A 14 GLN : amide:sc= -1.63 K(o=-1.6,f=-8.1!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0511) USER MOD Single : A 28 THR OG1 : rot 49:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 2 7.987 -1.926 0.269 1.00 0.00 N ATOM 28 CA CYS A 2 6.593 -1.908 -0.133 1.00 0.00 C ATOM 29 C CYS A 2 5.697 -2.337 1.015 1.00 0.00 C ATOM 30 O CYS A 2 6.104 -3.118 1.881 1.00 0.00 O ATOM 31 CB CYS A 2 6.359 -2.801 -1.355 1.00 0.00 C ATOM 32 SG CYS A 2 6.515 -4.590 -1.045 1.00 0.00 S ATOM 0 HA CYS A 2 6.339 -0.884 -0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.361 -2.601 -1.746 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.069 -2.519 -2.133 1.00 0.00 H new ATOM 37 N LEU A 3 4.486 -1.812 1.016 1.00 0.00 N ATOM 38 CA LEU A 3 3.513 -2.093 2.057 1.00 0.00 C ATOM 39 C LEU A 3 2.847 -3.437 1.810 1.00 0.00 C ATOM 40 O LEU A 3 2.567 -3.797 0.665 1.00 0.00 O ATOM 41 CB LEU A 3 2.469 -0.980 2.089 1.00 0.00 C ATOM 42 CG LEU A 3 2.990 0.394 2.521 1.00 0.00 C ATOM 43 CD1 LEU A 3 1.918 1.455 2.348 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.466 0.361 3.965 1.00 0.00 C ATOM 0 H LEU A 3 4.148 -1.177 0.293 1.00 0.00 H new ATOM 0 HA LEU A 3 4.021 -2.136 3.021 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.030 -0.888 1.096 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.667 -1.276 2.766 1.00 0.00 H new ATOM 0 HG LEU A 3 3.836 0.648 1.882 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.310 2.423 2.661 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.621 1.505 1.300 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.052 1.200 2.958 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.832 1.347 4.250 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.638 0.079 4.615 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.270 -0.367 4.066 1.00 0.00 H new ATOM 56 N HIS A 4 2.608 -4.175 2.884 1.00 0.00 N ATOM 57 CA HIS A 4 2.021 -5.506 2.784 1.00 0.00 C ATOM 58 C HIS A 4 0.496 -5.422 2.756 1.00 0.00 C ATOM 59 O HIS A 4 -0.075 -4.337 2.884 1.00 0.00 O ATOM 60 CB HIS A 4 2.486 -6.391 3.955 1.00 0.00 C ATOM 61 CG HIS A 4 1.746 -6.172 5.245 1.00 0.00 C ATOM 62 ND1 HIS A 4 1.151 -7.195 5.947 1.00 0.00 N ATOM 63 CD2 HIS A 4 1.507 -5.046 5.952 1.00 0.00 C ATOM 64 CE1 HIS A 4 0.576 -6.708 7.030 1.00 0.00 C ATOM 65 NE2 HIS A 4 0.778 -5.405 7.058 1.00 0.00 N ATOM 0 H HIS A 4 2.812 -3.875 3.837 1.00 0.00 H new ATOM 0 HA HIS A 4 2.359 -5.958 1.851 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.381 -7.437 3.665 1.00 0.00 H new ATOM 0 HB3 HIS A 4 3.548 -6.213 4.127 1.00 0.00 H new ATOM 0 HD2 HIS A 4 1.830 -4.048 5.695 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.032 -7.279 7.768 1.00 0.00 H new ATOM 0 HE2 HIS A 4 0.447 -4.768 7.783 1.00 0.00 H new ATOM 74 N ALA A 5 -0.151 -6.568 2.609 1.00 0.00 N ATOM 75 CA ALA A 5 -1.602 -6.637 2.594 1.00 0.00 C ATOM 76 C ALA A 5 -2.173 -6.264 3.953 1.00 0.00 C ATOM 77 O ALA A 5 -1.963 -6.962 4.946 1.00 0.00 O ATOM 78 CB ALA A 5 -2.064 -8.026 2.187 1.00 0.00 C ATOM 0 H ALA A 5 0.312 -7.470 2.498 1.00 0.00 H new ATOM 0 HA ALA A 5 -1.970 -5.920 1.860 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -3.153 -8.060 2.181 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.688 -8.257 1.190 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.682 -8.759 2.897 1.00 0.00 H new ATOM 84 N GLY A 6 -2.882 -5.153 3.986 1.00 0.00 N ATOM 85 CA GLY A 6 -3.460 -4.674 5.220 1.00 0.00 C ATOM 86 C GLY A 6 -2.797 -3.405 5.699 1.00 0.00 C ATOM 87 O GLY A 6 -2.891 -3.052 6.874 1.00 0.00 O ATOM 0 H GLY A 6 -3.070 -4.568 3.172 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.525 -4.494 5.076 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.367 -5.443 5.987 1.00 0.00 H new ATOM 91 N ALA A 7 -2.114 -2.719 4.791 1.00 0.00 N ATOM 92 CA ALA A 7 -1.459 -1.458 5.134 1.00 0.00 C ATOM 93 C ALA A 7 -2.308 -0.293 4.658 1.00 0.00 C ATOM 94 O ALA A 7 -3.019 -0.419 3.681 1.00 0.00 O ATOM 95 CB ALA A 7 -0.074 -1.399 4.519 1.00 0.00 C ATOM 0 H ALA A 7 -1.998 -3.009 3.820 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.352 -1.394 6.217 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.401 -0.454 4.783 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.527 -2.226 4.897 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.154 -1.474 3.435 1.00 0.00 H new ATOM 101 N ALA A 8 -2.252 0.831 5.348 1.00 0.00 N ATOM 102 CA ALA A 8 -3.070 1.974 4.968 1.00 0.00 C ATOM 103 C ALA A 8 -2.418 2.783 3.862 1.00 0.00 C ATOM 104 O ALA A 8 -1.325 3.328 4.033 1.00 0.00 O ATOM 105 CB ALA A 8 -3.356 2.862 6.162 1.00 0.00 C ATOM 0 H ALA A 8 -1.658 0.979 6.164 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.014 1.581 4.591 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.969 3.707 5.848 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.889 2.290 6.922 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.417 3.229 6.576 1.00 0.00 H new ATOM 111 N CYS A 9 -3.093 2.862 2.728 1.00 0.00 N ATOM 112 CA CYS A 9 -2.589 3.633 1.598 1.00 0.00 C ATOM 113 C CYS A 9 -3.739 4.302 0.844 1.00 0.00 C ATOM 114 O CYS A 9 -4.891 4.181 1.243 1.00 0.00 O ATOM 115 CB CYS A 9 -1.787 2.736 0.663 1.00 0.00 C ATOM 116 SG CYS A 9 -2.792 1.562 -0.291 1.00 0.00 S ATOM 0 H CYS A 9 -3.989 2.404 2.563 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.932 4.415 1.979 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.226 3.363 -0.030 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.058 2.178 1.250 1.00 0.00 H new ATOM 121 N SER A 10 -3.419 5.023 -0.235 1.00 0.00 N ATOM 122 CA SER A 10 -4.415 5.780 -1.008 1.00 0.00 C ATOM 123 C SER A 10 -5.006 6.911 -0.171 1.00 0.00 C ATOM 124 O SER A 10 -6.011 7.522 -0.541 1.00 0.00 O ATOM 125 CB SER A 10 -5.533 4.867 -1.522 1.00 0.00 C ATOM 126 OG SER A 10 -5.028 3.890 -2.414 1.00 0.00 O ATOM 0 H SER A 10 -2.469 5.100 -0.598 1.00 0.00 H new ATOM 0 HA SER A 10 -3.903 6.210 -1.868 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.021 4.376 -0.680 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.292 5.466 -2.026 1.00 0.00 H new ATOM 0 HG SER A 10 -4.276 4.265 -2.919 1.00 0.00 H new ATOM 132 N GLY A 11 -4.366 7.175 0.953 1.00 0.00 N ATOM 133 CA GLY A 11 -4.787 8.240 1.838 1.00 0.00 C ATOM 134 C GLY A 11 -4.005 9.509 1.585 1.00 0.00 C ATOM 135 O GLY A 11 -3.349 9.623 0.546 1.00 0.00 O ATOM 0 H GLY A 11 -3.546 6.660 1.275 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.851 8.432 1.698 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.653 7.929 2.874 1.00 0.00 H new ATOM 139 N PRO A 12 -4.088 10.496 2.498 1.00 0.00 N ATOM 140 CA PRO A 12 -3.304 11.733 2.418 1.00 0.00 C ATOM 141 C PRO A 12 -1.864 11.463 2.001 1.00 0.00 C ATOM 142 O PRO A 12 -1.261 10.504 2.487 1.00 0.00 O ATOM 143 CB PRO A 12 -3.358 12.262 3.847 1.00 0.00 C ATOM 144 CG PRO A 12 -4.671 11.792 4.370 1.00 0.00 C ATOM 145 CD PRO A 12 -4.962 10.481 3.685 1.00 0.00 C ATOM 0 HA PRO A 12 -3.692 12.430 1.675 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.532 11.876 4.444 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.288 13.349 3.870 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.634 11.664 5.452 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.455 12.521 4.162 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.739 9.634 4.334 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.013 10.401 3.406 1.00 0.00 H new ATOM 153 N ILE A 13 -1.338 12.347 1.142 1.00 0.00 N ATOM 154 CA ILE A 13 -0.065 12.159 0.419 1.00 0.00 C ATOM 155 C ILE A 13 0.821 11.056 1.006 1.00 0.00 C ATOM 156 O ILE A 13 1.567 11.256 1.968 1.00 0.00 O ATOM 157 CB ILE A 13 0.729 13.485 0.312 1.00 0.00 C ATOM 158 CG1 ILE A 13 2.075 13.249 -0.388 1.00 0.00 C ATOM 159 CG2 ILE A 13 0.924 14.115 1.683 1.00 0.00 C ATOM 160 CD1 ILE A 13 2.886 14.511 -0.594 1.00 0.00 C ATOM 0 H ILE A 13 -1.793 13.233 0.923 1.00 0.00 H new ATOM 0 HA ILE A 13 -0.349 11.832 -0.581 1.00 0.00 H new ATOM 0 HB ILE A 13 0.151 14.184 -0.292 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.661 12.543 0.201 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.894 12.783 -1.356 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.484 15.044 1.580 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -0.048 14.325 2.129 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.476 13.428 2.324 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.823 14.264 -1.094 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.320 15.211 -1.209 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.100 14.968 0.372 1.00 0.00 H new ATOM 172 N GLN A 14 0.702 9.880 0.414 1.00 0.00 N ATOM 173 CA GLN A 14 1.429 8.704 0.853 1.00 0.00 C ATOM 174 C GLN A 14 2.266 8.165 -0.281 1.00 0.00 C ATOM 175 O GLN A 14 1.760 7.471 -1.159 1.00 0.00 O ATOM 176 CB GLN A 14 0.449 7.633 1.360 1.00 0.00 C ATOM 177 CG GLN A 14 1.006 6.207 1.394 1.00 0.00 C ATOM 178 CD GLN A 14 0.423 5.332 0.289 1.00 0.00 C ATOM 179 OE1 GLN A 14 -0.704 5.552 -0.159 1.00 0.00 O ATOM 180 NE2 GLN A 14 1.173 4.333 -0.152 1.00 0.00 N ATOM 0 H GLN A 14 0.095 9.715 -0.389 1.00 0.00 H new ATOM 0 HA GLN A 14 2.091 8.979 1.674 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.126 7.905 2.365 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.438 7.645 0.726 1.00 0.00 H new ATOM 0 HG2 GLN A 14 2.091 6.240 1.294 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.789 5.757 2.363 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.101 4.180 0.242 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.822 3.717 -0.885 1.00 0.00 H new ATOM 189 N LYS A 15 3.531 8.531 -0.317 1.00 0.00 N ATOM 190 CA LYS A 15 4.407 7.881 -1.254 1.00 0.00 C ATOM 191 C LYS A 15 5.125 6.731 -0.569 1.00 0.00 C ATOM 192 O LYS A 15 6.111 6.930 0.140 1.00 0.00 O ATOM 193 CB LYS A 15 5.393 8.890 -1.852 1.00 0.00 C ATOM 194 CG LYS A 15 6.030 9.825 -0.831 1.00 0.00 C ATOM 195 CD LYS A 15 6.851 10.912 -1.507 1.00 0.00 C ATOM 196 CE LYS A 15 5.991 11.778 -2.415 1.00 0.00 C ATOM 197 NZ LYS A 15 6.771 12.868 -3.054 1.00 0.00 N ATOM 0 H LYS A 15 3.958 9.248 0.270 1.00 0.00 H new ATOM 0 HA LYS A 15 3.821 7.473 -2.077 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.182 8.346 -2.371 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.873 9.488 -2.601 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.252 10.282 -0.220 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.668 9.251 -0.159 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.324 11.536 -0.749 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.651 10.456 -2.089 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.540 11.155 -3.188 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.174 12.209 -1.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.145 13.432 -3.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.181 13.479 -2.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.535 12.458 -3.628 1.00 0.00 H new ATOM 211 N ILE A 16 4.645 5.538 -0.885 1.00 0.00 N ATOM 212 CA ILE A 16 5.207 4.247 -0.487 1.00 0.00 C ATOM 213 C ILE A 16 4.434 3.188 -1.254 1.00 0.00 C ATOM 214 O ILE A 16 3.320 2.844 -0.864 1.00 0.00 O ATOM 215 CB ILE A 16 5.062 3.889 1.020 1.00 0.00 C ATOM 216 CG1 ILE A 16 5.757 4.900 1.924 1.00 0.00 C ATOM 217 CG2 ILE A 16 5.630 2.495 1.269 1.00 0.00 C ATOM 218 CD1 ILE A 16 5.842 4.477 3.374 1.00 0.00 C ATOM 0 H ILE A 16 3.807 5.434 -1.457 1.00 0.00 H new ATOM 0 HA ILE A 16 6.276 4.296 -0.695 1.00 0.00 H new ATOM 0 HB ILE A 16 4.000 3.912 1.265 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.765 5.075 1.548 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.226 5.850 1.864 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.529 2.244 2.325 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.084 1.767 0.669 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.684 2.477 0.991 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.350 5.251 3.950 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.837 4.331 3.770 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.400 3.544 3.449 1.00 0.00 H new ATOM 230 N PRO A 17 4.970 2.665 -2.350 1.00 0.00 N ATOM 231 CA PRO A 17 4.232 1.707 -3.156 1.00 0.00 C ATOM 232 C PRO A 17 4.031 0.396 -2.409 1.00 0.00 C ATOM 233 O PRO A 17 4.983 -0.181 -1.887 1.00 0.00 O ATOM 234 CB PRO A 17 5.113 1.511 -4.393 1.00 0.00 C ATOM 235 CG PRO A 17 6.487 1.911 -3.966 1.00 0.00 C ATOM 236 CD PRO A 17 6.320 2.932 -2.872 1.00 0.00 C ATOM 0 HA PRO A 17 3.230 2.055 -3.406 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.092 0.475 -4.730 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.765 2.124 -5.225 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.048 1.048 -3.607 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.046 2.329 -4.803 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.079 2.817 -2.098 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.407 3.948 -3.256 1.00 0.00 H new ATOM 244 N CYS A 18 2.794 -0.064 -2.335 1.00 0.00 N ATOM 245 CA CYS A 18 2.505 -1.319 -1.674 1.00 0.00 C ATOM 246 C CYS A 18 2.743 -2.461 -2.633 1.00 0.00 C ATOM 247 O CYS A 18 2.610 -2.296 -3.847 1.00 0.00 O ATOM 248 CB CYS A 18 1.050 -1.382 -1.209 1.00 0.00 C ATOM 249 SG CYS A 18 0.411 0.142 -0.449 1.00 0.00 S ATOM 0 H CYS A 18 1.979 0.412 -2.723 1.00 0.00 H new ATOM 0 HA CYS A 18 3.160 -1.396 -0.806 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.423 -1.633 -2.065 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.950 -2.196 -0.491 1.00 0.00 H new ATOM 254 N CYS A 19 3.112 -3.617 -2.108 1.00 0.00 N ATOM 255 CA CYS A 19 3.084 -4.804 -2.933 1.00 0.00 C ATOM 256 C CYS A 19 1.664 -5.332 -2.881 1.00 0.00 C ATOM 257 O CYS A 19 1.342 -6.269 -2.146 1.00 0.00 O ATOM 258 CB CYS A 19 4.091 -5.850 -2.432 1.00 0.00 C ATOM 259 SG CYS A 19 5.839 -5.431 -2.766 1.00 0.00 S ATOM 0 H CYS A 19 3.424 -3.755 -1.147 1.00 0.00 H new ATOM 0 HA CYS A 19 3.372 -4.574 -3.959 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.959 -5.979 -1.358 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.864 -6.809 -2.898 1.00 0.00 H new ATOM 264 N GLY A 20 0.824 -4.683 -3.663 1.00 0.00 N ATOM 265 CA GLY A 20 -0.589 -4.947 -3.652 1.00 0.00 C ATOM 266 C GLY A 20 -1.316 -3.913 -4.476 1.00 0.00 C ATOM 267 O GLY A 20 -0.684 -3.030 -5.057 1.00 0.00 O ATOM 0 H GLY A 20 1.109 -3.958 -4.322 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.784 -5.943 -4.050 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.961 -4.934 -2.628 1.00 0.00 H new ATOM 271 N THR A 21 -2.627 -4.003 -4.527 1.00 0.00 N ATOM 272 CA THR A 21 -3.430 -2.929 -5.075 1.00 0.00 C ATOM 273 C THR A 21 -3.903 -2.022 -3.940 1.00 0.00 C ATOM 274 O THR A 21 -4.414 -2.502 -2.931 1.00 0.00 O ATOM 275 CB THR A 21 -4.650 -3.469 -5.836 1.00 0.00 C ATOM 276 OG1 THR A 21 -4.228 -4.416 -6.829 1.00 0.00 O ATOM 277 CG2 THR A 21 -5.417 -2.338 -6.501 1.00 0.00 C ATOM 0 H THR A 21 -3.160 -4.807 -4.196 1.00 0.00 H new ATOM 0 HA THR A 21 -2.813 -2.368 -5.777 1.00 0.00 H new ATOM 0 HB THR A 21 -5.309 -3.961 -5.121 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.011 -4.757 -7.309 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.276 -2.745 -7.034 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.760 -1.635 -5.742 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.765 -1.821 -7.205 1.00 0.00 H new ATOM 285 N CYS A 22 -3.703 -0.726 -4.084 1.00 0.00 N ATOM 286 CA CYS A 22 -4.147 0.222 -3.087 1.00 0.00 C ATOM 287 C CYS A 22 -5.646 0.466 -3.207 1.00 0.00 C ATOM 288 O CYS A 22 -6.126 0.987 -4.216 1.00 0.00 O ATOM 289 CB CYS A 22 -3.362 1.518 -3.235 1.00 0.00 C ATOM 290 SG CYS A 22 -1.937 1.631 -2.127 1.00 0.00 S ATOM 0 H CYS A 22 -3.233 -0.307 -4.887 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.962 -0.186 -2.093 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.019 1.610 -4.265 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.027 2.360 -3.045 1.00 0.00 H new ATOM 295 N SER A 23 -6.379 0.064 -2.182 1.00 0.00 N ATOM 296 CA SER A 23 -7.825 0.150 -2.195 1.00 0.00 C ATOM 297 C SER A 23 -8.349 0.745 -0.889 1.00 0.00 C ATOM 298 O SER A 23 -8.196 0.145 0.174 1.00 0.00 O ATOM 299 CB SER A 23 -8.420 -1.244 -2.420 1.00 0.00 C ATOM 300 OG SER A 23 -9.823 -1.185 -2.619 1.00 0.00 O ATOM 0 H SER A 23 -5.990 -0.328 -1.325 1.00 0.00 H new ATOM 0 HA SER A 23 -8.128 0.808 -3.009 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.948 -1.707 -3.287 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.200 -1.878 -1.561 1.00 0.00 H new ATOM 0 HG SER A 23 -10.172 -2.090 -2.761 1.00 0.00 H new ATOM 306 N ARG A 24 -8.954 1.935 -0.995 1.00 0.00 N ATOM 307 CA ARG A 24 -9.647 2.611 0.117 1.00 0.00 C ATOM 308 C ARG A 24 -8.929 2.469 1.465 1.00 0.00 C ATOM 309 O ARG A 24 -9.489 1.960 2.437 1.00 0.00 O ATOM 310 CB ARG A 24 -11.122 2.159 0.199 1.00 0.00 C ATOM 311 CG ARG A 24 -11.362 0.660 0.026 1.00 0.00 C ATOM 312 CD ARG A 24 -11.371 -0.081 1.352 1.00 0.00 C ATOM 313 NE ARG A 24 -12.485 0.341 2.197 1.00 0.00 N ATOM 314 CZ ARG A 24 -13.047 -0.420 3.135 1.00 0.00 C ATOM 315 NH1 ARG A 24 -12.590 -1.646 3.370 1.00 0.00 N ATOM 316 NH2 ARG A 24 -14.071 0.048 3.834 1.00 0.00 N ATOM 0 H ARG A 24 -8.978 2.465 -1.866 1.00 0.00 H new ATOM 0 HA ARG A 24 -9.626 3.677 -0.108 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.524 2.464 1.165 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.690 2.691 -0.565 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.314 0.503 -0.481 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.586 0.242 -0.616 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.438 -1.154 1.169 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.431 0.095 1.874 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.857 1.281 2.060 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.804 -2.009 2.831 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.025 -2.223 4.090 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.426 0.987 3.653 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.505 -0.531 4.553 1.00 0.00 H new ATOM 330 N ARG A 25 -7.687 2.947 1.500 1.00 0.00 N ATOM 331 CA ARG A 25 -6.857 2.976 2.711 1.00 0.00 C ATOM 332 C ARG A 25 -6.315 1.610 3.108 1.00 0.00 C ATOM 333 O ARG A 25 -5.940 1.407 4.260 1.00 0.00 O ATOM 334 CB ARG A 25 -7.573 3.634 3.895 1.00 0.00 C ATOM 335 CG ARG A 25 -7.397 5.142 3.928 1.00 0.00 C ATOM 336 CD ARG A 25 -8.042 5.760 5.158 1.00 0.00 C ATOM 337 NE ARG A 25 -7.975 7.222 5.132 1.00 0.00 N ATOM 338 CZ ARG A 25 -7.589 7.978 6.161 1.00 0.00 C ATOM 339 NH1 ARG A 25 -7.201 7.418 7.297 1.00 0.00 N ATOM 340 NH2 ARG A 25 -7.585 9.300 6.045 1.00 0.00 N ATOM 0 H ARG A 25 -7.219 3.331 0.679 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.999 3.594 2.446 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.636 3.398 3.847 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.194 3.209 4.824 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.334 5.384 3.915 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.835 5.579 3.030 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.084 5.445 5.219 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.544 5.389 6.054 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.242 7.695 4.268 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.196 6.402 7.389 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.907 8.003 8.080 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.877 9.736 5.170 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.290 9.880 6.831 1.00 0.00 H new ATOM 354 N LYS A 26 -6.257 0.679 2.167 1.00 0.00 N ATOM 355 CA LYS A 26 -5.579 -0.589 2.409 1.00 0.00 C ATOM 356 C LYS A 26 -4.789 -1.031 1.186 1.00 0.00 C ATOM 357 O LYS A 26 -5.258 -0.919 0.056 1.00 0.00 O ATOM 358 CB LYS A 26 -6.541 -1.721 2.780 1.00 0.00 C ATOM 359 CG LYS A 26 -7.338 -1.533 4.068 1.00 0.00 C ATOM 360 CD LYS A 26 -8.581 -0.685 3.857 1.00 0.00 C ATOM 361 CE LYS A 26 -9.482 -0.694 5.082 1.00 0.00 C ATOM 362 NZ LYS A 26 -8.789 -0.186 6.296 1.00 0.00 N ATOM 0 H LYS A 26 -6.666 0.774 1.238 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.914 -0.403 3.252 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.244 -1.856 1.958 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.968 -2.644 2.864 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.628 -2.508 4.459 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.704 -1.064 4.820 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.288 0.340 3.628 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.134 -1.058 2.995 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.363 -0.083 4.887 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.833 -1.710 5.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.472 -0.099 7.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.036 -0.849 6.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.374 0.746 6.094 1.00 0.00 H new ATOM 376 N CYS A 27 -3.588 -1.523 1.427 1.00 0.00 N ATOM 377 CA CYS A 27 -2.814 -2.199 0.414 1.00 0.00 C ATOM 378 C CYS A 27 -3.264 -3.646 0.395 1.00 0.00 C ATOM 379 O CYS A 27 -3.279 -4.293 1.449 1.00 0.00 O ATOM 380 CB CYS A 27 -1.319 -2.136 0.738 1.00 0.00 C ATOM 381 SG CYS A 27 -0.680 -0.477 1.160 1.00 0.00 S ATOM 0 H CYS A 27 -3.125 -1.463 2.334 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.968 -1.721 -0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.116 -2.808 1.572 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.762 -2.514 -0.119 1.00 0.00 H new ATOM 386 N THR A 28 -3.648 -4.138 -0.772 1.00 0.00 N ATOM 387 CA THR A 28 -4.207 -5.478 -0.890 1.00 0.00 C ATOM 388 C THR A 28 -3.304 -6.361 -1.747 1.00 0.00 C ATOM 389 O THR A 28 -3.300 -6.182 -2.985 1.00 0.00 O ATOM 390 CB THR A 28 -5.635 -5.451 -1.497 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.592 -4.998 -2.855 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.559 -4.540 -0.700 1.00 0.00 C ATOM 393 OXT THR A 28 -2.608 -7.229 -1.186 1.00 0.00 O ATOM 0 H THR A 28 -3.583 -3.629 -1.654 1.00 0.00 H new ATOM 0 HA THR A 28 -4.271 -5.892 0.116 1.00 0.00 H new ATOM 0 HB THR A 28 -6.024 -6.468 -1.459 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.904 -5.496 -3.344 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.551 -4.543 -1.151 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.626 -4.899 0.327 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.162 -3.525 -0.705 1.00 0.00 H new