USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 153 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 11 SER OG : rot 180:sc= 0.269 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0.0247 K(o=0.025,f=-4.2!) USER MOD Single : A 23 LYS NZ :NH3+ 162:sc= 1.17 (180deg=1.02) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.240 3.049 4.242 1.00 0.00 N ATOM 27 CA GLU A 3 6.294 3.122 2.793 1.00 0.00 C ATOM 28 C GLU A 3 6.382 1.731 2.144 1.00 0.00 C ATOM 29 O GLU A 3 6.673 0.735 2.805 1.00 0.00 O ATOM 30 CB GLU A 3 7.520 3.968 2.401 1.00 0.00 C ATOM 31 CG GLU A 3 7.480 5.424 2.905 1.00 0.00 C ATOM 32 CD GLU A 3 7.666 5.610 4.422 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.091 4.657 5.125 1.00 0.00 O ATOM 34 OE2 GLU A 3 7.321 6.703 4.925 1.00 0.00 O ATOM 0 HA GLU A 3 5.374 3.580 2.430 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.417 3.487 2.790 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.608 3.975 1.315 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.257 5.989 2.390 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.524 5.862 2.618 1.00 0.00 H new ATOM 41 N CYS A 4 6.181 1.661 0.827 1.00 0.00 N ATOM 42 CA CYS A 4 6.387 0.441 0.057 1.00 0.00 C ATOM 43 C CYS A 4 7.596 0.533 -0.876 1.00 0.00 C ATOM 44 O CYS A 4 7.981 1.589 -1.378 1.00 0.00 O ATOM 45 CB CYS A 4 5.141 0.122 -0.770 1.00 0.00 C ATOM 46 SG CYS A 4 3.666 -0.267 0.199 1.00 0.00 S ATOM 0 H CYS A 4 5.870 2.454 0.266 1.00 0.00 H new ATOM 0 HA CYS A 4 6.579 -0.355 0.776 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.921 0.974 -1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.362 -0.722 -1.423 1.00 0.00 H new ATOM 51 N VAL A 5 8.121 -0.636 -1.224 1.00 0.00 N ATOM 52 CA VAL A 5 9.232 -0.832 -2.146 1.00 0.00 C ATOM 53 C VAL A 5 8.705 -0.651 -3.562 1.00 0.00 C ATOM 54 O VAL A 5 8.428 -1.619 -4.270 1.00 0.00 O ATOM 55 CB VAL A 5 9.875 -2.214 -1.935 1.00 0.00 C ATOM 56 CG1 VAL A 5 11.119 -2.383 -2.814 1.00 0.00 C ATOM 57 CG2 VAL A 5 10.315 -2.384 -0.478 1.00 0.00 C ATOM 0 H VAL A 5 7.765 -1.516 -0.852 1.00 0.00 H new ATOM 0 HA VAL A 5 10.018 -0.099 -1.963 1.00 0.00 H new ATOM 0 HB VAL A 5 9.125 -2.959 -2.200 1.00 0.00 H new ATOM 0 HG11 VAL A 5 11.553 -3.368 -2.645 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.839 -2.285 -3.863 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.851 -1.616 -2.560 1.00 0.00 H new ATOM 0 HG21 VAL A 5 10.768 -3.367 -0.347 1.00 0.00 H new ATOM 0 HG22 VAL A 5 11.043 -1.613 -0.225 1.00 0.00 H new ATOM 0 HG23 VAL A 5 9.448 -2.293 0.177 1.00 0.00 H new ATOM 67 N ARG A 6 8.485 0.613 -3.943 1.00 0.00 N ATOM 68 CA ARG A 6 7.992 1.043 -5.260 1.00 0.00 C ATOM 69 C ARG A 6 6.778 0.248 -5.731 1.00 0.00 C ATOM 70 O ARG A 6 6.595 0.001 -6.919 1.00 0.00 O ATOM 71 CB ARG A 6 9.137 1.163 -6.293 1.00 0.00 C ATOM 72 CG ARG A 6 10.115 -0.018 -6.426 1.00 0.00 C ATOM 73 CD ARG A 6 9.563 -1.262 -7.137 1.00 0.00 C ATOM 74 NE ARG A 6 9.804 -1.214 -8.592 1.00 0.00 N ATOM 75 CZ ARG A 6 8.941 -0.944 -9.564 1.00 0.00 C ATOM 76 NH1 ARG A 6 7.699 -0.598 -9.333 1.00 0.00 N ATOM 77 NH2 ARG A 6 9.325 -1.017 -10.818 1.00 0.00 N ATOM 0 H ARG A 6 8.653 1.399 -3.315 1.00 0.00 H new ATOM 0 HA ARG A 6 7.607 2.057 -5.149 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.688 1.337 -7.271 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.718 2.052 -6.046 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.998 0.324 -6.965 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.444 -0.308 -5.428 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.029 -2.155 -6.721 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.493 -1.343 -6.948 1.00 0.00 H new ATOM 0 HE ARG A 6 10.759 -1.415 -8.890 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.359 -0.527 -8.374 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.071 -0.400 -10.112 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.284 -1.281 -11.043 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.664 -0.810 -11.567 1.00 0.00 H new ATOM 91 N GLY A 7 5.946 -0.131 -4.764 1.00 0.00 N ATOM 92 CA GLY A 7 4.655 -0.776 -5.006 1.00 0.00 C ATOM 93 C GLY A 7 4.363 -2.029 -4.176 1.00 0.00 C ATOM 94 O GLY A 7 3.207 -2.449 -4.153 1.00 0.00 O ATOM 0 H GLY A 7 6.152 0.003 -3.774 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.867 -0.048 -4.817 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.597 -1.042 -6.061 1.00 0.00 H new ATOM 98 N ARG A 8 5.336 -2.625 -3.465 1.00 0.00 N ATOM 99 CA ARG A 8 5.035 -3.739 -2.556 1.00 0.00 C ATOM 100 C ARG A 8 5.560 -3.512 -1.149 1.00 0.00 C ATOM 101 O ARG A 8 6.539 -2.815 -0.929 1.00 0.00 O ATOM 102 CB ARG A 8 5.606 -5.056 -3.103 1.00 0.00 C ATOM 103 CG ARG A 8 4.572 -5.939 -3.815 1.00 0.00 C ATOM 104 CD ARG A 8 3.274 -6.237 -3.042 1.00 0.00 C ATOM 105 NE ARG A 8 3.471 -6.747 -1.667 1.00 0.00 N ATOM 106 CZ ARG A 8 2.494 -7.185 -0.878 1.00 0.00 C ATOM 107 NH1 ARG A 8 1.244 -7.186 -1.265 1.00 0.00 N ATOM 108 NH2 ARG A 8 2.762 -7.604 0.330 1.00 0.00 N ATOM 0 H ARG A 8 6.320 -2.359 -3.502 1.00 0.00 H new ATOM 0 HA ARG A 8 3.948 -3.798 -2.499 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.414 -4.828 -3.798 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.044 -5.620 -2.279 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.306 -5.460 -4.757 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.047 -6.888 -4.063 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.679 -5.325 -2.994 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.693 -6.967 -3.605 1.00 0.00 H new ATOM 0 HE ARG A 8 4.422 -6.764 -1.299 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.997 -6.845 -2.194 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.516 -7.528 -0.638 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.723 -7.596 0.671 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.010 -7.939 0.932 1.00 0.00 H new ATOM 122 N CYS A 9 4.917 -4.180 -0.204 1.00 0.00 N ATOM 123 CA CYS A 9 5.329 -4.308 1.183 1.00 0.00 C ATOM 124 C CYS A 9 5.587 -5.803 1.430 1.00 0.00 C ATOM 125 O CYS A 9 5.206 -6.617 0.576 1.00 0.00 O ATOM 126 CB CYS A 9 4.152 -3.761 1.998 1.00 0.00 C ATOM 127 SG CYS A 9 4.408 -3.352 3.735 1.00 0.00 S ATOM 0 H CYS A 9 4.046 -4.674 -0.396 1.00 0.00 H new ATOM 0 HA CYS A 9 6.236 -3.767 1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.795 -2.861 1.497 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.347 -4.495 1.948 1.00 0.00 H new ATOM 132 N PRO A 10 6.180 -6.222 2.556 1.00 0.00 N ATOM 133 CA PRO A 10 6.165 -7.623 2.950 1.00 0.00 C ATOM 134 C PRO A 10 4.747 -8.093 3.309 1.00 0.00 C ATOM 135 O PRO A 10 3.820 -7.290 3.395 1.00 0.00 O ATOM 136 CB PRO A 10 7.109 -7.720 4.157 1.00 0.00 C ATOM 137 CG PRO A 10 7.983 -6.468 4.040 1.00 0.00 C ATOM 138 CD PRO A 10 7.012 -5.446 3.454 1.00 0.00 C ATOM 0 HA PRO A 10 6.489 -8.269 2.134 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.557 -7.736 5.096 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.708 -8.630 4.124 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.371 -6.151 5.008 1.00 0.00 H new ATOM 0 HG3 PRO A 10 8.842 -6.631 3.390 1.00 0.00 H new ATOM 0 HD2 PRO A 10 6.419 -4.968 4.233 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.540 -4.654 2.923 1.00 0.00 H new ATOM 146 N SER A 11 4.595 -9.395 3.573 1.00 0.00 N ATOM 147 CA SER A 11 3.400 -9.983 4.185 1.00 0.00 C ATOM 148 C SER A 11 2.074 -9.739 3.445 1.00 0.00 C ATOM 149 O SER A 11 2.006 -9.201 2.336 1.00 0.00 O ATOM 150 CB SER A 11 3.319 -9.507 5.639 1.00 0.00 C ATOM 151 OG SER A 11 2.392 -10.299 6.357 1.00 0.00 O ATOM 0 H SER A 11 5.316 -10.085 3.362 1.00 0.00 H new ATOM 0 HA SER A 11 3.524 -11.064 4.122 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.302 -9.570 6.106 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.017 -8.460 5.671 1.00 0.00 H new ATOM 0 HG SER A 11 2.347 -9.989 7.286 1.00 0.00 H new ATOM 157 N GLY A 12 0.980 -10.143 4.086 1.00 0.00 N ATOM 158 CA GLY A 12 -0.398 -9.979 3.618 1.00 0.00 C ATOM 159 C GLY A 12 -0.894 -8.531 3.664 1.00 0.00 C ATOM 160 O GLY A 12 -2.018 -8.283 4.088 1.00 0.00 O ATOM 0 H GLY A 12 1.030 -10.616 4.988 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.471 -10.347 2.595 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.056 -10.599 4.227 1.00 0.00 H new ATOM 164 N MET A 13 -0.060 -7.575 3.250 1.00 0.00 N ATOM 165 CA MET A 13 -0.394 -6.156 3.168 1.00 0.00 C ATOM 166 C MET A 13 -0.647 -5.743 1.714 1.00 0.00 C ATOM 167 O MET A 13 -0.361 -6.501 0.785 1.00 0.00 O ATOM 168 CB MET A 13 0.771 -5.333 3.732 1.00 0.00 C ATOM 169 CG MET A 13 1.100 -5.661 5.190 1.00 0.00 C ATOM 170 SD MET A 13 -0.168 -5.156 6.380 1.00 0.00 S ATOM 171 CE MET A 13 0.674 -5.624 7.914 1.00 0.00 C ATOM 0 H MET A 13 0.895 -7.776 2.954 1.00 0.00 H new ATOM 0 HA MET A 13 -1.300 -5.973 3.746 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.657 -5.505 3.120 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.529 -4.273 3.652 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.257 -6.736 5.280 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.041 -5.178 5.454 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.037 -5.385 8.766 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.880 -6.694 7.904 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.612 -5.075 7.996 1.00 0.00 H new ATOM 181 N CYS A 14 -1.123 -4.514 1.512 1.00 0.00 N ATOM 182 CA CYS A 14 -1.275 -3.883 0.208 1.00 0.00 C ATOM 183 C CYS A 14 -0.627 -2.489 0.244 1.00 0.00 C ATOM 184 O CYS A 14 -0.266 -2.008 1.320 1.00 0.00 O ATOM 185 CB CYS A 14 -2.770 -3.785 -0.125 1.00 0.00 C ATOM 186 SG CYS A 14 -3.783 -5.241 0.283 1.00 0.00 S ATOM 0 H CYS A 14 -1.422 -3.913 2.280 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.782 -4.474 -0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.182 -2.923 0.400 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.871 -3.586 -1.192 1.00 0.00 H new ATOM 191 N CYS A 15 -0.481 -1.837 -0.913 1.00 0.00 N ATOM 192 CA CYS A 15 0.197 -0.551 -1.029 1.00 0.00 C ATOM 193 C CYS A 15 -0.674 0.509 -1.708 1.00 0.00 C ATOM 194 O CYS A 15 -1.434 0.198 -2.632 1.00 0.00 O ATOM 195 CB CYS A 15 1.472 -0.781 -1.834 1.00 0.00 C ATOM 196 SG CYS A 15 2.724 -1.692 -0.908 1.00 0.00 S ATOM 0 H CYS A 15 -0.835 -2.193 -1.801 1.00 0.00 H new ATOM 0 HA CYS A 15 0.418 -0.171 -0.032 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.228 -1.329 -2.744 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.882 0.181 -2.141 1.00 0.00 H new ATOM 201 N SER A 16 -0.535 1.772 -1.293 1.00 0.00 N ATOM 202 CA SER A 16 -1.306 2.897 -1.820 1.00 0.00 C ATOM 203 C SER A 16 -0.555 3.659 -2.912 1.00 0.00 C ATOM 204 O SER A 16 0.674 3.657 -2.957 1.00 0.00 O ATOM 205 CB SER A 16 -1.630 3.864 -0.676 1.00 0.00 C ATOM 206 OG SER A 16 -0.476 4.570 -0.249 1.00 0.00 O ATOM 0 H SER A 16 0.129 2.044 -0.568 1.00 0.00 H new ATOM 0 HA SER A 16 -2.216 2.491 -2.262 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.391 4.573 -1.002 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.049 3.309 0.163 1.00 0.00 H new ATOM 0 HG SER A 16 -0.716 5.179 0.480 1.00 0.00 H new ATOM 212 N GLN A 17 -1.278 4.415 -3.745 1.00 0.00 N ATOM 213 CA GLN A 17 -0.672 5.358 -4.685 1.00 0.00 C ATOM 214 C GLN A 17 0.075 6.493 -3.972 1.00 0.00 C ATOM 215 O GLN A 17 0.887 7.173 -4.589 1.00 0.00 O ATOM 216 CB GLN A 17 -1.751 5.947 -5.607 1.00 0.00 C ATOM 217 CG GLN A 17 -2.137 5.020 -6.767 1.00 0.00 C ATOM 218 CD GLN A 17 -2.796 3.724 -6.316 1.00 0.00 C ATOM 219 OE1 GLN A 17 -3.375 3.631 -5.239 1.00 0.00 O ATOM 220 NE2 GLN A 17 -2.708 2.672 -7.109 1.00 0.00 N ATOM 0 H GLN A 17 -2.297 4.389 -3.785 1.00 0.00 H new ATOM 0 HA GLN A 17 0.059 4.803 -5.274 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -2.641 6.168 -5.017 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -1.394 6.894 -6.012 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -2.816 5.550 -7.435 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -1.243 4.782 -7.344 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -2.227 2.748 -8.005 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.121 1.784 -6.825 1.00 0.00 H new ATOM 276 N CYS A 21 1.959 1.404 3.041 1.00 0.00 N ATOM 277 CA CYS A 21 1.599 0.002 3.218 1.00 0.00 C ATOM 278 C CYS A 21 0.504 -0.203 4.267 1.00 0.00 C ATOM 279 O CYS A 21 0.525 0.412 5.330 1.00 0.00 O ATOM 280 CB CYS A 21 2.863 -0.741 3.666 1.00 0.00 C ATOM 281 SG CYS A 21 2.637 -2.460 4.189 1.00 0.00 S ATOM 0 HA CYS A 21 1.207 -0.376 2.274 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.579 -0.724 2.845 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.311 -0.188 4.491 1.00 0.00 H new ATOM 286 N GLY A 22 -0.400 -1.151 4.012 1.00 0.00 N ATOM 287 CA GLY A 22 -1.257 -1.713 5.050 1.00 0.00 C ATOM 288 C GLY A 22 -2.238 -2.742 4.492 1.00 0.00 C ATOM 289 O GLY A 22 -2.438 -2.835 3.282 1.00 0.00 O ATOM 0 H GLY A 22 -0.556 -1.547 3.085 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.638 -2.181 5.816 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.812 -0.910 5.535 1.00 0.00 H new ATOM 293 N LYS A 23 -2.896 -3.506 5.369 1.00 0.00 N ATOM 294 CA LYS A 23 -3.972 -4.428 4.990 1.00 0.00 C ATOM 295 C LYS A 23 -5.327 -3.814 5.341 1.00 0.00 C ATOM 296 O LYS A 23 -6.082 -4.372 6.140 1.00 0.00 O ATOM 297 CB LYS A 23 -3.767 -5.790 5.666 1.00 0.00 C ATOM 298 CG LYS A 23 -4.707 -6.846 5.059 1.00 0.00 C ATOM 299 CD LYS A 23 -4.874 -8.064 5.975 1.00 0.00 C ATOM 300 CE LYS A 23 -5.434 -7.708 7.360 1.00 0.00 C ATOM 301 NZ LYS A 23 -6.640 -6.847 7.281 1.00 0.00 N ATOM 0 H LYS A 23 -2.696 -3.502 6.369 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.950 -4.593 3.913 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.731 -6.108 5.548 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.954 -5.702 6.736 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.683 -6.397 4.872 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.314 -7.169 4.095 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.539 -8.783 5.495 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.908 -8.555 6.096 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.681 -8.625 7.895 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.665 -7.198 7.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.152 -6.883 8.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.354 -5.867 7.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.260 -7.187 6.519 1.00 0.00 H new ATOM 315 N GLY A 24 -5.625 -2.657 4.753 1.00 0.00 N ATOM 316 CA GLY A 24 -6.884 -1.954 4.979 1.00 0.00 C ATOM 317 C GLY A 24 -7.309 -1.140 3.758 1.00 0.00 C ATOM 318 O GLY A 24 -6.505 -0.932 2.843 1.00 0.00 O ATOM 0 H GLY A 24 -4.998 -2.180 4.105 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.664 -2.675 5.224 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.781 -1.292 5.839 1.00 0.00 H new ATOM 322 N PRO A 25 -8.566 -0.662 3.744 1.00 0.00 N ATOM 323 CA PRO A 25 -9.225 -0.078 2.584 1.00 0.00 C ATOM 324 C PRO A 25 -8.343 0.868 1.774 1.00 0.00 C ATOM 325 O PRO A 25 -8.080 0.607 0.602 1.00 0.00 O ATOM 326 CB PRO A 25 -10.482 0.601 3.132 1.00 0.00 C ATOM 327 CG PRO A 25 -10.864 -0.329 4.283 1.00 0.00 C ATOM 328 CD PRO A 25 -9.508 -0.752 4.851 1.00 0.00 C ATOM 0 HA PRO A 25 -9.469 -0.851 1.856 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.282 1.616 3.476 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.270 0.668 2.382 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.472 0.182 5.029 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.440 -1.186 3.935 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.209 -0.101 5.673 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.550 -1.767 5.247 1.00 0.00 H new ATOM 336 N LYS A 26 -7.827 1.938 2.381 1.00 0.00 N ATOM 337 CA LYS A 26 -7.076 2.945 1.639 1.00 0.00 C ATOM 338 C LYS A 26 -5.694 2.479 1.175 1.00 0.00 C ATOM 339 O LYS A 26 -5.109 3.107 0.297 1.00 0.00 O ATOM 340 CB LYS A 26 -7.003 4.231 2.460 1.00 0.00 C ATOM 341 CG LYS A 26 -8.407 4.714 2.857 1.00 0.00 C ATOM 342 CD LYS A 26 -8.434 6.213 3.179 1.00 0.00 C ATOM 343 CE LYS A 26 -9.016 7.044 2.028 1.00 0.00 C ATOM 344 NZ LYS A 26 -8.208 6.965 0.792 1.00 0.00 N ATOM 0 H LYS A 26 -7.916 2.127 3.379 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.619 3.135 0.713 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.407 4.061 3.356 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.498 5.006 1.884 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.104 4.506 2.045 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.751 4.151 3.725 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.026 6.379 4.079 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.422 6.554 3.395 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.029 6.701 1.816 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.091 8.086 2.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.650 7.546 0.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.248 7.317 0.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.157 5.976 0.473 1.00 0.00 H new ATOM 358 N TYR A 27 -5.199 1.354 1.693 1.00 0.00 N ATOM 359 CA TYR A 27 -3.949 0.757 1.234 1.00 0.00 C ATOM 360 C TYR A 27 -4.199 -0.281 0.152 1.00 0.00 C ATOM 361 O TYR A 27 -3.393 -0.451 -0.759 1.00 0.00 O ATOM 362 CB TYR A 27 -3.270 0.064 2.409 1.00 0.00 C ATOM 363 CG TYR A 27 -2.906 1.022 3.519 1.00 0.00 C ATOM 364 CD1 TYR A 27 -1.796 1.867 3.356 1.00 0.00 C ATOM 365 CD2 TYR A 27 -3.751 1.180 4.634 1.00 0.00 C ATOM 366 CE1 TYR A 27 -1.502 2.837 4.328 1.00 0.00 C ATOM 367 CE2 TYR A 27 -3.495 2.205 5.565 1.00 0.00 C ATOM 368 CZ TYR A 27 -2.372 3.032 5.410 1.00 0.00 C ATOM 369 OH TYR A 27 -2.203 4.111 6.218 1.00 0.00 O ATOM 0 H TYR A 27 -5.655 0.833 2.442 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.322 1.550 0.827 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.932 -0.707 2.803 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.369 -0.438 2.058 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.168 1.771 2.483 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.592 0.518 4.775 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.605 3.433 4.242 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.164 2.355 6.400 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.887 4.104 6.920 1.00 0.00 H new ATOM 379 N CYS A 28 -5.314 -0.998 0.270 1.00 0.00 N ATOM 380 CA CYS A 28 -5.622 -2.106 -0.608 1.00 0.00 C ATOM 381 C CYS A 28 -6.635 -1.743 -1.705 1.00 0.00 C ATOM 382 O CYS A 28 -6.330 -1.899 -2.887 1.00 0.00 O ATOM 383 CB CYS A 28 -6.060 -3.269 0.273 1.00 0.00 C ATOM 384 SG CYS A 28 -5.639 -4.854 -0.485 1.00 0.00 S ATOM 0 H CYS A 28 -6.025 -0.821 0.980 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.737 -2.394 -1.176 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.581 -3.190 1.249 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.136 -3.217 0.441 1.00 0.00 H new