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= 0.0489 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= 0.162 K(o=0.16,f=-4.4!) USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 0.995 (180deg=0.99) 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 7.846 5.459 1.695 1.00 0.00 N ATOM 27 CA GLU A 3 7.050 4.718 0.717 1.00 0.00 C ATOM 28 C GLU A 3 7.327 3.203 0.594 1.00 0.00 C ATOM 29 O GLU A 3 8.341 2.679 1.051 1.00 0.00 O ATOM 30 CB GLU A 3 7.159 5.449 -0.629 1.00 0.00 C ATOM 31 CG GLU A 3 6.426 6.799 -0.658 1.00 0.00 C ATOM 32 CD GLU A 3 6.996 7.787 0.359 1.00 0.00 C ATOM 33 OE1 GLU A 3 6.554 7.791 1.532 1.00 0.00 O ATOM 34 OE2 GLU A 3 7.962 8.532 0.066 1.00 0.00 O ATOM 0 HA GLU A 3 6.025 4.715 1.088 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.212 5.612 -0.860 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.756 4.809 -1.414 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.497 7.228 -1.658 1.00 0.00 H new ATOM 0 HG3 GLU A 3 5.367 6.640 -0.454 1.00 0.00 H new ATOM 41 N CYS A 4 6.401 2.485 -0.056 1.00 0.00 N ATOM 42 CA CYS A 4 6.377 1.025 -0.232 1.00 0.00 C ATOM 43 C CYS A 4 7.702 0.426 -0.733 1.00 0.00 C ATOM 44 O CYS A 4 8.594 1.123 -1.222 1.00 0.00 O ATOM 45 CB CYS A 4 5.285 0.682 -1.261 1.00 0.00 C ATOM 46 SG CYS A 4 3.607 1.211 -0.852 1.00 0.00 S ATOM 0 H CYS A 4 5.600 2.934 -0.500 1.00 0.00 H new ATOM 0 HA CYS A 4 6.188 0.597 0.752 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.562 1.129 -2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.278 -0.398 -1.405 1.00 0.00 H new ATOM 51 N VAL A 5 7.779 -0.904 -0.825 1.00 0.00 N ATOM 52 CA VAL A 5 8.827 -1.586 -1.586 1.00 0.00 C ATOM 53 C VAL A 5 8.464 -1.497 -3.070 1.00 0.00 C ATOM 54 O VAL A 5 8.138 -2.488 -3.715 1.00 0.00 O ATOM 55 CB VAL A 5 9.011 -3.033 -1.097 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.233 -3.688 -1.747 1.00 0.00 C ATOM 57 CG2 VAL A 5 9.228 -3.069 0.418 1.00 0.00 C ATOM 0 H VAL A 5 7.118 -1.537 -0.375 1.00 0.00 H new ATOM 0 HA VAL A 5 9.792 -1.104 -1.433 1.00 0.00 H new ATOM 0 HB VAL A 5 8.105 -3.574 -1.370 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.336 -4.710 -1.381 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.106 -3.701 -2.829 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.128 -3.120 -1.494 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.356 -4.102 0.743 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.120 -2.496 0.672 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.363 -2.635 0.920 1.00 0.00 H new ATOM 67 N ARG A 6 8.392 -0.254 -3.563 1.00 0.00 N ATOM 68 CA ARG A 6 8.151 0.187 -4.934 1.00 0.00 C ATOM 69 C ARG A 6 6.965 -0.535 -5.571 1.00 0.00 C ATOM 70 O ARG A 6 6.958 -0.869 -6.749 1.00 0.00 O ATOM 71 CB ARG A 6 9.461 0.114 -5.731 1.00 0.00 C ATOM 72 CG ARG A 6 10.668 0.728 -4.990 1.00 0.00 C ATOM 73 CD ARG A 6 10.504 2.194 -4.537 1.00 0.00 C ATOM 74 NE ARG A 6 10.195 2.335 -3.096 1.00 0.00 N ATOM 75 CZ ARG A 6 10.398 3.388 -2.315 1.00 0.00 C ATOM 76 NH1 ARG A 6 10.916 4.506 -2.764 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.072 3.325 -1.050 1.00 0.00 N ATOM 0 H ARG A 6 8.514 0.547 -2.943 1.00 0.00 H new ATOM 0 HA ARG A 6 7.843 1.233 -4.937 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.679 -0.929 -5.962 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.328 0.630 -6.682 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.880 0.118 -4.112 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.540 0.664 -5.640 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.421 2.739 -4.759 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.708 2.659 -5.119 1.00 0.00 H new ATOM 0 HE ARG A 6 9.774 1.521 -2.648 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.179 4.588 -3.746 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.056 5.293 -2.131 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.665 2.470 -0.670 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.225 4.130 -0.443 1.00 0.00 H new ATOM 91 N GLY A 7 5.961 -0.752 -4.723 1.00 0.00 N ATOM 92 CA GLY A 7 4.705 -1.438 -5.028 1.00 0.00 C ATOM 93 C GLY A 7 4.403 -2.619 -4.100 1.00 0.00 C ATOM 94 O GLY A 7 3.267 -3.089 -4.068 1.00 0.00 O ATOM 0 H GLY A 7 6.003 -0.438 -3.754 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.886 -0.721 -4.966 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.738 -1.796 -6.057 1.00 0.00 H new ATOM 98 N ARG A 8 5.378 -3.101 -3.315 1.00 0.00 N ATOM 99 CA ARG A 8 5.198 -4.235 -2.409 1.00 0.00 C ATOM 100 C ARG A 8 5.428 -3.837 -0.955 1.00 0.00 C ATOM 101 O ARG A 8 5.719 -2.687 -0.647 1.00 0.00 O ATOM 102 CB ARG A 8 6.152 -5.364 -2.845 1.00 0.00 C ATOM 103 CG ARG A 8 5.592 -6.236 -3.977 1.00 0.00 C ATOM 104 CD ARG A 8 4.192 -6.794 -3.688 1.00 0.00 C ATOM 105 NE ARG A 8 4.045 -7.273 -2.297 1.00 0.00 N ATOM 106 CZ ARG A 8 2.970 -7.118 -1.535 1.00 0.00 C ATOM 107 NH1 ARG A 8 1.847 -6.637 -2.009 1.00 0.00 N ATOM 108 NH2 ARG A 8 2.989 -7.398 -0.255 1.00 0.00 N ATOM 0 H ARG A 8 6.319 -2.709 -3.294 1.00 0.00 H new ATOM 0 HA ARG A 8 4.168 -4.585 -2.468 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.097 -4.926 -3.168 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.371 -5.996 -1.985 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.557 -5.648 -4.894 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.275 -7.066 -4.156 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.450 -6.020 -3.882 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.983 -7.615 -4.375 1.00 0.00 H new ATOM 0 HE ARG A 8 4.839 -7.765 -1.888 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.781 -6.369 -2.991 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.039 -6.531 -1.396 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.845 -7.744 0.179 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.148 -7.270 0.308 1.00 0.00 H new ATOM 122 N CYS A 9 5.295 -4.813 -0.062 1.00 0.00 N ATOM 123 CA CYS A 9 5.669 -4.762 1.337 1.00 0.00 C ATOM 124 C CYS A 9 5.592 -6.193 1.894 1.00 0.00 C ATOM 125 O CYS A 9 5.282 -7.109 1.122 1.00 0.00 O ATOM 126 CB CYS A 9 4.734 -3.794 2.060 1.00 0.00 C ATOM 127 SG CYS A 9 5.564 -2.290 2.631 1.00 0.00 S ATOM 0 H CYS A 9 4.897 -5.716 -0.319 1.00 0.00 H new ATOM 0 HA CYS A 9 6.685 -4.395 1.481 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.919 -3.519 1.391 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.287 -4.301 2.915 1.00 0.00 H new ATOM 132 N PRO A 10 5.875 -6.394 3.191 1.00 0.00 N ATOM 133 CA PRO A 10 5.834 -7.694 3.854 1.00 0.00 C ATOM 134 C PRO A 10 4.491 -8.434 3.782 1.00 0.00 C ATOM 135 O PRO A 10 3.507 -7.964 3.205 1.00 0.00 O ATOM 136 CB PRO A 10 6.236 -7.418 5.307 1.00 0.00 C ATOM 137 CG PRO A 10 7.130 -6.187 5.191 1.00 0.00 C ATOM 138 CD PRO A 10 6.434 -5.395 4.089 1.00 0.00 C ATOM 0 HA PRO A 10 6.510 -8.375 3.337 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.367 -7.227 5.936 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.768 -8.262 5.745 1.00 0.00 H new ATOM 0 HG2 PRO A 10 7.180 -5.629 6.126 1.00 0.00 H new ATOM 0 HG3 PRO A 10 8.153 -6.449 4.922 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.653 -4.754 4.499 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.137 -4.747 3.567 1.00 0.00 H new ATOM 146 N SER A 11 4.486 -9.618 4.402 1.00 0.00 N ATOM 147 CA SER A 11 3.414 -10.601 4.540 1.00 0.00 C ATOM 148 C SER A 11 2.015 -10.130 4.156 1.00 0.00 C ATOM 149 O SER A 11 1.246 -9.651 4.984 1.00 0.00 O ATOM 150 CB SER A 11 3.426 -11.105 5.975 1.00 0.00 C ATOM 151 OG SER A 11 4.759 -11.452 6.300 1.00 0.00 O ATOM 0 H SER A 11 5.331 -9.945 4.871 1.00 0.00 H new ATOM 0 HA SER A 11 3.627 -11.388 3.817 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.055 -10.336 6.653 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.769 -11.968 6.082 1.00 0.00 H new ATOM 0 HG SER A 11 4.796 -11.779 7.223 1.00 0.00 H new ATOM 157 N GLY A 12 1.680 -10.302 2.878 1.00 0.00 N ATOM 158 CA GLY A 12 0.339 -10.062 2.353 1.00 0.00 C ATOM 159 C GLY A 12 -0.119 -8.601 2.363 1.00 0.00 C ATOM 160 O GLY A 12 -1.281 -8.346 2.051 1.00 0.00 O ATOM 0 H GLY A 12 2.343 -10.616 2.169 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.297 -10.431 1.328 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.371 -10.651 2.933 1.00 0.00 H new ATOM 164 N MET A 13 0.735 -7.632 2.713 1.00 0.00 N ATOM 165 CA MET A 13 0.320 -6.228 2.737 1.00 0.00 C ATOM 166 C MET A 13 0.169 -5.665 1.323 1.00 0.00 C ATOM 167 O MET A 13 0.604 -6.279 0.345 1.00 0.00 O ATOM 168 CB MET A 13 1.315 -5.393 3.551 1.00 0.00 C ATOM 169 CG MET A 13 1.377 -5.867 5.004 1.00 0.00 C ATOM 170 SD MET A 13 -0.189 -5.691 5.901 1.00 0.00 S ATOM 171 CE MET A 13 0.272 -6.545 7.431 1.00 0.00 C ATOM 0 H MET A 13 1.706 -7.793 2.980 1.00 0.00 H new ATOM 0 HA MET A 13 -0.657 -6.174 3.217 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.305 -5.462 3.101 1.00 0.00 H new ATOM 0 HB3 MET A 13 1.023 -4.343 3.520 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.679 -6.914 5.022 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.150 -5.303 5.527 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.574 -6.541 8.119 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.550 -7.574 7.204 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.117 -6.034 7.892 1.00 0.00 H new ATOM 181 N CYS A 14 -0.430 -4.482 1.210 1.00 0.00 N ATOM 182 CA CYS A 14 -0.752 -3.832 -0.054 1.00 0.00 C ATOM 183 C CYS A 14 -0.163 -2.412 -0.067 1.00 0.00 C ATOM 184 O CYS A 14 0.226 -1.912 0.985 1.00 0.00 O ATOM 185 CB CYS A 14 -2.279 -3.802 -0.192 1.00 0.00 C ATOM 186 SG CYS A 14 -3.185 -5.234 0.485 1.00 0.00 S ATOM 0 H CYS A 14 -0.713 -3.934 2.022 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.323 -4.376 -0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.648 -2.901 0.299 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.524 -3.712 -1.250 1.00 0.00 H new ATOM 191 N CYS A 15 -0.110 -1.752 -1.229 1.00 0.00 N ATOM 192 CA CYS A 15 0.493 -0.423 -1.379 1.00 0.00 C ATOM 193 C CYS A 15 -0.558 0.613 -1.809 1.00 0.00 C ATOM 194 O CYS A 15 -1.321 0.362 -2.740 1.00 0.00 O ATOM 195 CB CYS A 15 1.631 -0.517 -2.401 1.00 0.00 C ATOM 196 SG CYS A 15 2.574 1.018 -2.597 1.00 0.00 S ATOM 0 H CYS A 15 -0.487 -2.128 -2.099 1.00 0.00 H new ATOM 0 HA CYS A 15 0.893 -0.090 -0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.311 -1.313 -2.100 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.215 -0.802 -3.367 1.00 0.00 H new ATOM 201 N SER A 16 -0.607 1.766 -1.133 1.00 0.00 N ATOM 202 CA SER A 16 -1.647 2.777 -1.289 1.00 0.00 C ATOM 203 C SER A 16 -1.382 3.715 -2.453 1.00 0.00 C ATOM 204 O SER A 16 -0.240 3.944 -2.847 1.00 0.00 O ATOM 205 CB SER A 16 -1.745 3.628 -0.011 1.00 0.00 C ATOM 206 OG SER A 16 -0.628 4.474 0.187 1.00 0.00 O ATOM 0 H SER A 16 0.099 2.025 -0.443 1.00 0.00 H new ATOM 0 HA SER A 16 -2.575 2.239 -1.482 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.649 4.236 -0.056 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.848 2.967 0.850 1.00 0.00 H new ATOM 0 HG SER A 16 -0.750 4.989 1.012 1.00 0.00 H new ATOM 212 N GLN A 17 -2.429 4.410 -2.907 1.00 0.00 N ATOM 213 CA GLN A 17 -2.248 5.536 -3.811 1.00 0.00 C ATOM 214 C GLN A 17 -1.601 6.748 -3.119 1.00 0.00 C ATOM 215 O GLN A 17 -1.311 7.741 -3.777 1.00 0.00 O ATOM 216 CB GLN A 17 -3.590 5.900 -4.456 1.00 0.00 C ATOM 217 CG GLN A 17 -4.213 4.719 -5.221 1.00 0.00 C ATOM 218 CD GLN A 17 -5.063 3.796 -4.352 1.00 0.00 C ATOM 219 OE1 GLN A 17 -5.217 3.984 -3.146 1.00 0.00 O ATOM 220 NE2 GLN A 17 -5.719 2.819 -4.946 1.00 0.00 N ATOM 0 H GLN A 17 -3.399 4.211 -2.663 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.551 5.233 -4.593 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.282 6.235 -3.683 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.446 6.737 -5.140 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.830 5.109 -6.031 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -3.415 4.136 -5.681 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.597 2.657 -5.946 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.349 2.225 -4.406 1.00 0.00 H new ATOM 276 N CYS A 21 2.360 1.409 2.695 1.00 0.00 N ATOM 277 CA CYS A 21 1.822 0.051 2.634 1.00 0.00 C ATOM 278 C CYS A 21 1.046 -0.368 3.886 1.00 0.00 C ATOM 279 O CYS A 21 1.329 0.086 4.992 1.00 0.00 O ATOM 280 CB CYS A 21 2.946 -0.922 2.291 1.00 0.00 C ATOM 281 SG CYS A 21 4.098 -1.306 3.628 1.00 0.00 S ATOM 0 HA CYS A 21 1.075 0.029 1.841 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.499 -1.854 1.944 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.514 -0.511 1.456 1.00 0.00 H new ATOM 286 N GLY A 22 0.045 -1.232 3.694 1.00 0.00 N ATOM 287 CA GLY A 22 -0.862 -1.688 4.739 1.00 0.00 C ATOM 288 C GLY A 22 -1.961 -2.543 4.114 1.00 0.00 C ATOM 289 O GLY A 22 -1.884 -2.870 2.930 1.00 0.00 O ATOM 0 H GLY A 22 -0.158 -1.641 2.782 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.315 -2.266 5.485 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.299 -0.834 5.256 1.00 0.00 H new ATOM 293 N LYS A 23 -2.987 -2.916 4.889 1.00 0.00 N ATOM 294 CA LYS A 23 -4.108 -3.728 4.388 1.00 0.00 C ATOM 295 C LYS A 23 -5.470 -3.028 4.426 1.00 0.00 C ATOM 296 O LYS A 23 -6.469 -3.583 3.983 1.00 0.00 O ATOM 297 CB LYS A 23 -4.095 -5.082 5.116 1.00 0.00 C ATOM 298 CG LYS A 23 -5.159 -6.061 4.596 1.00 0.00 C ATOM 299 CD LYS A 23 -4.820 -7.519 4.930 1.00 0.00 C ATOM 300 CE LYS A 23 -3.618 -8.046 4.136 1.00 0.00 C ATOM 301 NZ LYS A 23 -3.877 -8.066 2.678 1.00 0.00 N ATOM 0 H LYS A 23 -3.066 -2.667 5.875 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.956 -3.891 3.321 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.110 -5.536 5.008 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.254 -4.916 6.181 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.126 -5.807 5.029 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.254 -5.951 3.516 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.611 -7.604 5.996 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.688 -8.145 4.725 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.748 -7.422 4.340 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.375 -9.053 4.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.072 -8.507 2.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.741 -8.612 2.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.000 -7.092 2.334 1.00 0.00 H new ATOM 315 N GLY A 24 -5.511 -1.786 4.894 1.00 0.00 N ATOM 316 CA GLY A 24 -6.765 -1.042 5.012 1.00 0.00 C ATOM 317 C GLY A 24 -7.291 -0.553 3.656 1.00 0.00 C ATOM 318 O GLY A 24 -6.541 -0.521 2.677 1.00 0.00 O ATOM 0 H GLY A 24 -4.687 -1.268 5.200 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.517 -1.676 5.482 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.615 -0.186 5.669 1.00 0.00 H new ATOM 322 N PRO A 25 -8.552 -0.088 3.591 1.00 0.00 N ATOM 323 CA PRO A 25 -9.186 0.400 2.366 1.00 0.00 C ATOM 324 C PRO A 25 -8.401 1.497 1.642 1.00 0.00 C ATOM 325 O PRO A 25 -8.419 1.582 0.413 1.00 0.00 O ATOM 326 CB PRO A 25 -10.562 0.915 2.804 1.00 0.00 C ATOM 327 CG PRO A 25 -10.883 0.044 4.014 1.00 0.00 C ATOM 328 CD PRO A 25 -9.518 -0.127 4.678 1.00 0.00 C ATOM 0 HA PRO A 25 -9.241 -0.408 1.636 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.533 1.973 3.064 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.306 0.801 2.015 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.600 0.525 4.680 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.313 -0.914 3.721 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.330 0.668 5.400 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.461 -1.070 5.221 1.00 0.00 H new ATOM 336 N LYS A 26 -7.656 2.328 2.380 1.00 0.00 N ATOM 337 CA LYS A 26 -6.797 3.351 1.789 1.00 0.00 C ATOM 338 C LYS A 26 -5.476 2.805 1.238 1.00 0.00 C ATOM 339 O LYS A 26 -4.804 3.511 0.495 1.00 0.00 O ATOM 340 CB LYS A 26 -6.556 4.475 2.800 1.00 0.00 C ATOM 341 CG LYS A 26 -7.784 5.378 2.957 1.00 0.00 C ATOM 342 CD LYS A 26 -7.452 6.559 3.876 1.00 0.00 C ATOM 343 CE LYS A 26 -8.493 7.670 3.716 1.00 0.00 C ATOM 344 NZ LYS A 26 -8.144 8.843 4.547 1.00 0.00 N ATOM 0 H LYS A 26 -7.634 2.308 3.400 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.327 3.747 0.923 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.297 4.044 3.767 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.704 5.074 2.480 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.103 5.744 1.981 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.615 4.807 3.371 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.425 6.224 4.913 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.460 6.944 3.639 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.556 7.967 2.669 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.476 7.296 4.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.864 9.583 4.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.107 8.561 5.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.216 9.210 4.256 1.00 0.00 H new ATOM 358 N TYR A 27 -5.133 1.548 1.520 1.00 0.00 N ATOM 359 CA TYR A 27 -3.931 0.908 0.992 1.00 0.00 C ATOM 360 C TYR A 27 -4.261 -0.160 -0.038 1.00 0.00 C ATOM 361 O TYR A 27 -3.693 -0.177 -1.123 1.00 0.00 O ATOM 362 CB TYR A 27 -3.105 0.272 2.114 1.00 0.00 C ATOM 363 CG TYR A 27 -2.594 1.240 3.163 1.00 0.00 C ATOM 364 CD1 TYR A 27 -3.430 1.685 4.200 1.00 0.00 C ATOM 365 CD2 TYR A 27 -1.255 1.661 3.132 1.00 0.00 C ATOM 366 CE1 TYR A 27 -2.880 2.386 5.288 1.00 0.00 C ATOM 367 CE2 TYR A 27 -0.717 2.402 4.203 1.00 0.00 C ATOM 368 CZ TYR A 27 -1.527 2.733 5.296 1.00 0.00 C ATOM 369 OH TYR A 27 -1.063 3.510 6.309 1.00 0.00 O ATOM 0 H TYR A 27 -5.686 0.942 2.126 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.351 1.695 0.510 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.713 -0.486 2.607 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.253 -0.242 1.670 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.491 1.490 4.162 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.634 1.416 2.283 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.508 2.658 6.123 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.317 2.714 4.181 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.104 3.670 6.185 1.00 0.00 H new ATOM 379 N CYS A 28 -5.157 -1.086 0.288 1.00 0.00 N ATOM 380 CA CYS A 28 -5.263 -2.321 -0.463 1.00 0.00 C ATOM 381 C CYS A 28 -6.156 -2.178 -1.697 1.00 0.00 C ATOM 382 O CYS A 28 -7.240 -2.753 -1.797 1.00 0.00 O ATOM 383 CB CYS A 28 -5.646 -3.445 0.490 1.00 0.00 C ATOM 384 SG CYS A 28 -5.122 -5.054 -0.154 1.00 0.00 S ATOM 0 H CYS A 28 -5.814 -1.001 1.063 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.296 -2.584 -0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.187 -3.273 1.463 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.725 -3.445 0.642 1.00 0.00 H new