USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 208 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 Set 1.1: A 11 CYS SG : rot 150:sc= 0.651 USER MOD Set 1.2: A 14 CYS SG : rot -66:sc= -0.22 USER MOD Set 1.3: A 30 HIS :FLIP no HD1:sc= 0.0088 F(o=-1.3,f=0.4) USER MOD Set 1.4: A 34 CYS SG : rot 173:sc= -0.037 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 160:sc= -0.0328 (180deg=-0.848) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 35:sc= 0.0311 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.101 K(o=-0.1,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 9 -2.126 3.480 -4.437 1.00 0.00 N ATOM 103 CA ARG A 9 -2.797 4.244 -3.393 1.00 0.00 C ATOM 104 C ARG A 9 -3.851 3.395 -2.690 1.00 0.00 C ATOM 105 O ARG A 9 -4.523 3.858 -1.768 1.00 0.00 O ATOM 106 CB ARG A 9 -3.446 5.497 -3.984 1.00 0.00 C ATOM 107 CG ARG A 9 -3.409 6.699 -3.055 1.00 0.00 C ATOM 108 CD ARG A 9 -1.990 7.208 -2.859 1.00 0.00 C ATOM 109 NE ARG A 9 -1.943 8.370 -1.975 1.00 0.00 N ATOM 110 CZ ARG A 9 -0.873 9.145 -1.838 1.00 0.00 C ATOM 111 NH1 ARG A 9 0.231 8.884 -2.522 1.00 0.00 N ATOM 112 NH2 ARG A 9 -0.908 10.185 -1.014 1.00 0.00 N ATOM 0 HA ARG A 9 -2.048 4.543 -2.659 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.940 5.753 -4.915 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.483 5.275 -4.235 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.029 7.496 -3.465 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.836 6.427 -2.090 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.373 6.411 -2.444 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.562 7.471 -3.826 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.777 8.599 -1.434 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.261 8.086 -3.156 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.051 9.481 -2.414 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.757 10.389 -0.486 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.086 10.780 -0.909 1.00 0.00 H new ATOM 126 N SER A 10 -3.991 2.149 -3.133 1.00 0.00 N ATOM 127 CA SER A 10 -4.968 1.236 -2.550 1.00 0.00 C ATOM 128 C SER A 10 -4.517 -0.212 -2.704 1.00 0.00 C ATOM 129 O SER A 10 -3.547 -0.502 -3.405 1.00 0.00 O ATOM 130 CB SER A 10 -6.335 1.429 -3.208 1.00 0.00 C ATOM 131 OG SER A 10 -6.198 1.822 -4.563 1.00 0.00 O ATOM 0 H SER A 10 -3.441 1.749 -3.893 1.00 0.00 H new ATOM 0 HA SER A 10 -5.050 1.462 -1.487 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.904 0.501 -3.151 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.901 2.184 -2.663 1.00 0.00 H new ATOM 0 HG SER A 10 -7.086 1.937 -4.962 1.00 0.00 H new ATOM 137 N CYS A 11 -5.226 -1.120 -2.042 1.00 0.00 N ATOM 138 CA CYS A 11 -4.901 -2.541 -2.104 1.00 0.00 C ATOM 139 C CYS A 11 -5.928 -3.298 -2.940 1.00 0.00 C ATOM 140 O CYS A 11 -6.961 -3.747 -2.441 1.00 0.00 O ATOM 141 CB CYS A 11 -4.836 -3.131 -0.694 1.00 0.00 C ATOM 142 SG CYS A 11 -3.814 -4.633 -0.564 1.00 0.00 S ATOM 0 H CYS A 11 -6.030 -0.897 -1.456 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.926 -2.646 -2.579 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.442 -2.376 -0.014 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.848 -3.363 -0.362 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.302 -4.707 0.629 1.00 0.00 H new ATOM 147 N PRO A 12 -5.639 -3.447 -4.241 1.00 0.00 N ATOM 148 CA PRO A 12 -6.524 -4.152 -5.173 1.00 0.00 C ATOM 149 C PRO A 12 -6.566 -5.653 -4.910 1.00 0.00 C ATOM 150 O PRO A 12 -7.365 -6.374 -5.507 1.00 0.00 O ATOM 151 CB PRO A 12 -5.899 -3.865 -6.540 1.00 0.00 C ATOM 152 CG PRO A 12 -4.462 -3.599 -6.252 1.00 0.00 C ATOM 153 CD PRO A 12 -4.425 -2.939 -4.902 1.00 0.00 C ATOM 0 HA PRO A 12 -7.558 -3.820 -5.084 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.017 -4.713 -7.215 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.372 -3.008 -7.019 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.887 -4.525 -6.250 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.024 -2.954 -7.014 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.525 -3.206 -4.349 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.438 -1.852 -4.985 1.00 0.00 H new ATOM 161 N MET A 13 -5.700 -6.117 -4.015 1.00 0.00 N ATOM 162 CA MET A 13 -5.640 -7.533 -3.673 1.00 0.00 C ATOM 163 C MET A 13 -6.795 -7.920 -2.754 1.00 0.00 C ATOM 164 O MET A 13 -7.370 -9.001 -2.884 1.00 0.00 O ATOM 165 CB MET A 13 -4.306 -7.861 -3.000 1.00 0.00 C ATOM 166 CG MET A 13 -3.217 -8.271 -3.978 1.00 0.00 C ATOM 167 SD MET A 13 -2.240 -6.871 -4.558 1.00 0.00 S ATOM 168 CE MET A 13 -0.905 -6.872 -3.364 1.00 0.00 C ATOM 0 H MET A 13 -5.030 -5.533 -3.514 1.00 0.00 H new ATOM 0 HA MET A 13 -5.724 -8.108 -4.595 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.969 -6.991 -2.437 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.459 -8.666 -2.281 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.558 -8.995 -3.499 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.672 -8.771 -4.833 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.054 -6.324 -3.769 1.00 0.00 H new ATOM 0 HE2 MET A 13 -1.240 -6.394 -2.443 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.607 -7.899 -3.152 1.00 0.00 H new ATOM 178 N CYS A 14 -7.129 -7.030 -1.825 1.00 0.00 N ATOM 179 CA CYS A 14 -8.215 -7.279 -0.884 1.00 0.00 C ATOM 180 C CYS A 14 -9.268 -6.178 -0.967 1.00 0.00 C ATOM 181 O CYS A 14 -10.173 -6.109 -0.135 1.00 0.00 O ATOM 182 CB CYS A 14 -7.670 -7.372 0.542 1.00 0.00 C ATOM 183 SG CYS A 14 -6.984 -5.809 1.180 1.00 0.00 S ATOM 0 H CYS A 14 -6.664 -6.131 -1.704 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.683 -8.227 -1.149 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.470 -7.702 1.204 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.894 -8.137 0.574 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.920 -5.494 0.503 1.00 0.00 H new ATOM 188 N GLN A 15 -9.144 -5.321 -1.975 1.00 0.00 N ATOM 189 CA GLN A 15 -10.085 -4.224 -2.165 1.00 0.00 C ATOM 190 C GLN A 15 -10.113 -3.312 -0.943 1.00 0.00 C ATOM 191 O GLN A 15 -11.177 -3.017 -0.398 1.00 0.00 O ATOM 192 CB GLN A 15 -11.488 -4.769 -2.441 1.00 0.00 C ATOM 193 CG GLN A 15 -11.706 -5.184 -3.887 1.00 0.00 C ATOM 194 CD GLN A 15 -13.135 -5.608 -4.163 1.00 0.00 C ATOM 195 OE1 GLN A 15 -14.065 -5.179 -3.479 1.00 0.00 O ATOM 196 NE2 GLN A 15 -13.317 -6.456 -5.169 1.00 0.00 N ATOM 0 H GLN A 15 -8.401 -5.365 -2.673 1.00 0.00 H new ATOM 0 HA GLN A 15 -9.754 -3.640 -3.024 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -11.669 -5.627 -1.794 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -12.223 -4.009 -2.175 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -11.444 -4.354 -4.543 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -11.033 -6.007 -4.130 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -12.517 -6.786 -5.709 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -14.257 -6.778 -5.401 1.00 0.00 H new ATOM 205 N LYS A 16 -8.935 -2.866 -0.518 1.00 0.00 N ATOM 206 CA LYS A 16 -8.822 -1.987 0.640 1.00 0.00 C ATOM 207 C LYS A 16 -8.330 -0.603 0.225 1.00 0.00 C ATOM 208 O LYS A 16 -7.577 -0.466 -0.739 1.00 0.00 O ATOM 209 CB LYS A 16 -7.871 -2.590 1.674 1.00 0.00 C ATOM 210 CG LYS A 16 -7.588 -1.671 2.850 1.00 0.00 C ATOM 211 CD LYS A 16 -6.902 -2.413 3.985 1.00 0.00 C ATOM 212 CE LYS A 16 -6.896 -1.590 5.265 1.00 0.00 C ATOM 213 NZ LYS A 16 -6.700 -2.442 6.471 1.00 0.00 N ATOM 0 H LYS A 16 -8.045 -3.099 -0.959 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.812 -1.884 1.085 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.296 -3.522 2.046 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.930 -2.842 1.186 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.959 -0.843 2.523 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.522 -1.239 3.209 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.411 -3.360 4.162 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.877 -2.651 3.699 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.102 -0.845 5.214 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.837 -1.048 5.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.702 -1.844 7.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.471 -3.137 6.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.790 -2.940 6.400 1.00 0.00 H new ATOM 227 N GLU A 17 -8.757 0.417 0.962 1.00 0.00 N ATOM 228 CA GLU A 17 -8.358 1.789 0.670 1.00 0.00 C ATOM 229 C GLU A 17 -7.361 2.298 1.708 1.00 0.00 C ATOM 230 O GLU A 17 -7.614 2.235 2.911 1.00 0.00 O ATOM 231 CB GLU A 17 -9.583 2.704 0.633 1.00 0.00 C ATOM 232 CG GLU A 17 -10.387 2.593 -0.652 1.00 0.00 C ATOM 233 CD GLU A 17 -11.444 3.674 -0.774 1.00 0.00 C ATOM 234 OE1 GLU A 17 -11.307 4.717 -0.103 1.00 0.00 O ATOM 235 OE2 GLU A 17 -12.408 3.474 -1.542 1.00 0.00 O ATOM 0 H GLU A 17 -9.379 0.320 1.765 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.877 1.799 -0.308 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.229 2.466 1.478 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.259 3.737 0.761 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.711 2.653 -1.505 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.866 1.615 -0.693 1.00 0.00 H new ATOM 242 N PHE A 18 -6.226 2.801 1.232 1.00 0.00 N ATOM 243 CA PHE A 18 -5.190 3.320 2.117 1.00 0.00 C ATOM 244 C PHE A 18 -5.495 4.757 2.530 1.00 0.00 C ATOM 245 O PHE A 18 -5.821 5.598 1.692 1.00 0.00 O ATOM 246 CB PHE A 18 -3.823 3.252 1.432 1.00 0.00 C ATOM 247 CG PHE A 18 -3.365 1.852 1.146 1.00 0.00 C ATOM 248 CD1 PHE A 18 -3.527 0.849 2.089 1.00 0.00 C ATOM 249 CD2 PHE A 18 -2.772 1.536 -0.066 1.00 0.00 C ATOM 250 CE1 PHE A 18 -3.106 -0.442 1.828 1.00 0.00 C ATOM 251 CE2 PHE A 18 -2.350 0.247 -0.332 1.00 0.00 C ATOM 252 CZ PHE A 18 -2.516 -0.742 0.616 1.00 0.00 C ATOM 0 H PHE A 18 -6.001 2.860 0.239 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.170 2.701 3.014 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.866 3.810 0.497 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.084 3.745 2.063 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.987 1.079 3.039 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.638 2.306 -0.811 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.238 -1.215 2.571 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.891 0.014 -1.281 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.185 -1.749 0.410 1.00 0.00 H new ATOM 262 N ALA A 19 -5.388 5.031 3.825 1.00 0.00 N ATOM 263 CA ALA A 19 -5.650 6.366 4.348 1.00 0.00 C ATOM 264 C ALA A 19 -4.611 7.365 3.850 1.00 0.00 C ATOM 265 O ALA A 19 -3.519 6.997 3.415 1.00 0.00 O ATOM 266 CB ALA A 19 -5.675 6.342 5.869 1.00 0.00 C ATOM 0 H ALA A 19 -5.121 4.346 4.532 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.627 6.686 3.985 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.872 7.346 6.246 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.460 5.667 6.209 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.711 5.996 6.243 1.00 0.00 H new ATOM 272 N PRO A 20 -4.956 8.660 3.914 1.00 0.00 N ATOM 273 CA PRO A 20 -4.066 9.738 3.474 1.00 0.00 C ATOM 274 C PRO A 20 -2.865 9.912 4.396 1.00 0.00 C ATOM 275 O PRO A 20 -1.798 10.353 3.966 1.00 0.00 O ATOM 276 CB PRO A 20 -4.961 10.979 3.522 1.00 0.00 C ATOM 277 CG PRO A 20 -6.007 10.652 4.532 1.00 0.00 C ATOM 278 CD PRO A 20 -6.240 9.170 4.421 1.00 0.00 C ATOM 0 HA PRO A 20 -3.642 9.539 2.490 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.395 11.865 3.811 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.403 11.187 2.547 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.678 10.921 5.536 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.925 11.207 4.337 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.495 8.730 5.385 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.060 8.942 3.740 1.00 0.00 H new ATOM 286 N ARG A 21 -3.044 9.561 5.665 1.00 0.00 N ATOM 287 CA ARG A 21 -1.974 9.680 6.649 1.00 0.00 C ATOM 288 C ARG A 21 -0.901 8.620 6.416 1.00 0.00 C ATOM 289 O ARG A 21 0.258 8.800 6.792 1.00 0.00 O ATOM 290 CB ARG A 21 -2.537 9.548 8.065 1.00 0.00 C ATOM 291 CG ARG A 21 -3.109 8.172 8.367 1.00 0.00 C ATOM 292 CD ARG A 21 -2.055 7.247 8.955 1.00 0.00 C ATOM 293 NE ARG A 21 -2.652 6.154 9.719 1.00 0.00 N ATOM 294 CZ ARG A 21 -3.119 6.291 10.955 1.00 0.00 C ATOM 295 NH1 ARG A 21 -3.061 7.467 11.563 1.00 0.00 N ATOM 296 NH2 ARG A 21 -3.647 5.249 11.585 1.00 0.00 N ATOM 0 H ARG A 21 -3.919 9.192 6.036 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.519 10.664 6.537 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.747 9.770 8.783 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.317 10.296 8.208 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.941 8.268 9.065 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.509 7.734 7.452 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.444 6.836 8.151 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.389 7.820 9.601 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.714 5.236 9.279 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.657 8.270 11.082 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.421 7.569 12.512 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.694 4.342 11.120 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.005 5.355 12.534 1.00 0.00 H new ATOM 310 N LEU A 22 -1.295 7.515 5.792 1.00 0.00 N ATOM 311 CA LEU A 22 -0.368 6.425 5.508 1.00 0.00 C ATOM 312 C LEU A 22 0.782 6.904 4.628 1.00 0.00 C ATOM 313 O LEU A 22 0.614 7.799 3.800 1.00 0.00 O ATOM 314 CB LEU A 22 -1.102 5.269 4.825 1.00 0.00 C ATOM 315 CG LEU A 22 -1.978 4.402 5.729 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.753 3.386 4.905 1.00 0.00 C ATOM 317 CD2 LEU A 22 -1.130 3.704 6.782 1.00 0.00 C ATOM 0 H LEU A 22 -2.250 7.350 5.473 1.00 0.00 H new ATOM 0 HA LEU A 22 0.045 6.076 6.455 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.728 5.680 4.033 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.362 4.628 4.346 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.694 5.047 6.238 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.371 2.778 5.565 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.390 3.907 4.190 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.055 2.744 4.368 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.770 3.091 7.417 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.391 3.070 6.292 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.621 4.450 7.392 1.00 0.00 H new ATOM 329 N THR A 23 1.953 6.300 4.812 1.00 0.00 N ATOM 330 CA THR A 23 3.130 6.663 4.034 1.00 0.00 C ATOM 331 C THR A 23 3.458 5.593 3.000 1.00 0.00 C ATOM 332 O THR A 23 2.841 4.529 2.979 1.00 0.00 O ATOM 333 CB THR A 23 4.358 6.877 4.941 1.00 0.00 C ATOM 334 OG1 THR A 23 4.312 5.973 6.050 1.00 0.00 O ATOM 335 CG2 THR A 23 4.410 8.310 5.450 1.00 0.00 C ATOM 0 H THR A 23 2.110 5.557 5.493 1.00 0.00 H new ATOM 0 HA THR A 23 2.896 7.597 3.524 1.00 0.00 H new ATOM 0 HB THR A 23 5.255 6.683 4.353 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.924 5.121 5.761 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.285 8.438 6.088 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.474 8.994 4.604 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.508 8.525 6.023 1.00 0.00 H new ATOM 343 N GLN A 24 4.434 5.882 2.145 1.00 0.00 N ATOM 344 CA GLN A 24 4.843 4.943 1.107 1.00 0.00 C ATOM 345 C GLN A 24 5.276 3.613 1.716 1.00 0.00 C ATOM 346 O GLN A 24 5.017 2.547 1.157 1.00 0.00 O ATOM 347 CB GLN A 24 5.983 5.532 0.277 1.00 0.00 C ATOM 348 CG GLN A 24 7.196 5.931 1.104 1.00 0.00 C ATOM 349 CD GLN A 24 8.197 6.749 0.313 1.00 0.00 C ATOM 350 OE1 GLN A 24 8.521 6.423 -0.829 1.00 0.00 O ATOM 351 NE2 GLN A 24 8.695 7.821 0.918 1.00 0.00 N ATOM 0 H GLN A 24 4.956 6.758 2.151 1.00 0.00 H new ATOM 0 HA GLN A 24 3.986 4.763 0.458 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.289 4.803 -0.473 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.616 6.407 -0.260 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.868 6.505 1.971 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.684 5.033 1.483 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.399 8.055 1.866 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.373 8.410 0.435 1.00 0.00 H new ATOM 360 N LEU A 25 5.939 3.683 2.866 1.00 0.00 N ATOM 361 CA LEU A 25 6.409 2.485 3.552 1.00 0.00 C ATOM 362 C LEU A 25 5.239 1.680 4.107 1.00 0.00 C ATOM 363 O LEU A 25 5.268 0.449 4.116 1.00 0.00 O ATOM 364 CB LEU A 25 7.365 2.864 4.684 1.00 0.00 C ATOM 365 CG LEU A 25 6.718 3.444 5.943 1.00 0.00 C ATOM 366 CD1 LEU A 25 6.371 2.335 6.924 1.00 0.00 C ATOM 367 CD2 LEU A 25 7.640 4.465 6.594 1.00 0.00 C ATOM 0 H LEU A 25 6.163 4.557 3.342 1.00 0.00 H new ATOM 0 HA LEU A 25 6.940 1.867 2.828 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.932 1.977 4.967 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.081 3.591 4.300 1.00 0.00 H new ATOM 0 HG LEU A 25 5.795 3.948 5.655 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.912 2.767 7.813 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.673 1.640 6.456 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.279 1.802 7.207 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.164 4.867 7.488 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.579 3.984 6.868 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.838 5.275 5.893 1.00 0.00 H new ATOM 379 N ASP A 26 4.211 2.383 4.568 1.00 0.00 N ATOM 380 CA ASP A 26 3.027 1.734 5.122 1.00 0.00 C ATOM 381 C ASP A 26 2.291 0.939 4.047 1.00 0.00 C ATOM 382 O ASP A 26 1.871 -0.196 4.279 1.00 0.00 O ATOM 383 CB ASP A 26 2.090 2.774 5.736 1.00 0.00 C ATOM 384 CG ASP A 26 2.464 3.119 7.164 1.00 0.00 C ATOM 385 OD1 ASP A 26 3.409 3.914 7.355 1.00 0.00 O ATOM 386 OD2 ASP A 26 1.814 2.594 8.092 1.00 0.00 O ATOM 0 H ASP A 26 4.173 3.402 4.569 1.00 0.00 H new ATOM 0 HA ASP A 26 3.351 1.044 5.901 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.110 3.679 5.130 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.068 2.397 5.712 1.00 0.00 H new ATOM 391 N VAL A 27 2.137 1.542 2.873 1.00 0.00 N ATOM 392 CA VAL A 27 1.452 0.890 1.763 1.00 0.00 C ATOM 393 C VAL A 27 2.111 -0.440 1.415 1.00 0.00 C ATOM 394 O VAL A 27 1.451 -1.477 1.364 1.00 0.00 O ATOM 395 CB VAL A 27 1.434 1.786 0.511 1.00 0.00 C ATOM 396 CG1 VAL A 27 0.723 1.086 -0.636 1.00 0.00 C ATOM 397 CG2 VAL A 27 0.776 3.122 0.821 1.00 0.00 C ATOM 0 H VAL A 27 2.477 2.481 2.666 1.00 0.00 H new ATOM 0 HA VAL A 27 0.427 0.710 2.086 1.00 0.00 H new ATOM 0 HB VAL A 27 2.463 1.976 0.207 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.720 1.734 -1.512 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.242 0.157 -0.873 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.304 0.864 -0.346 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.772 3.742 -0.075 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.249 2.955 1.151 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.333 3.628 1.610 1.00 0.00 H new ATOM 407 N ASP A 28 3.418 -0.401 1.175 1.00 0.00 N ATOM 408 CA ASP A 28 4.168 -1.604 0.833 1.00 0.00 C ATOM 409 C ASP A 28 4.101 -2.627 1.962 1.00 0.00 C ATOM 410 O ASP A 28 4.073 -3.833 1.719 1.00 0.00 O ATOM 411 CB ASP A 28 5.625 -1.252 0.532 1.00 0.00 C ATOM 412 CG ASP A 28 5.873 -1.026 -0.947 1.00 0.00 C ATOM 413 OD1 ASP A 28 5.352 -0.029 -1.491 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.590 -1.845 -1.560 1.00 0.00 O ATOM 0 H ASP A 28 3.979 0.450 1.211 1.00 0.00 H new ATOM 0 HA ASP A 28 3.717 -2.043 -0.057 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.900 -0.354 1.085 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.271 -2.055 0.887 1.00 0.00 H new ATOM 419 N SER A 29 4.076 -2.136 3.197 1.00 0.00 N ATOM 420 CA SER A 29 4.018 -3.007 4.364 1.00 0.00 C ATOM 421 C SER A 29 2.828 -3.957 4.275 1.00 0.00 C ATOM 422 O SER A 29 2.974 -5.171 4.423 1.00 0.00 O ATOM 423 CB SER A 29 3.925 -2.175 5.645 1.00 0.00 C ATOM 424 OG SER A 29 4.531 -2.846 6.735 1.00 0.00 O ATOM 0 H SER A 29 4.095 -1.140 3.415 1.00 0.00 H new ATOM 0 HA SER A 29 4.933 -3.599 4.389 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.411 -1.211 5.492 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.879 -1.972 5.875 1.00 0.00 H new ATOM 0 HG SER A 29 4.459 -2.292 7.541 1.00 0.00 H new ATOM 430 N HIS A 30 1.648 -3.395 4.030 1.00 0.00 N ATOM 431 CA HIS A 30 0.431 -4.191 3.919 1.00 0.00 C ATOM 432 C HIS A 30 0.439 -5.020 2.638 1.00 0.00 C ATOM 433 O HIS A 30 0.007 -6.175 2.631 1.00 0.00 O ATOM 434 CB HIS A 30 -0.801 -3.285 3.946 1.00 0.00 C ATOM 435 CG HIS A 30 -2.095 -4.028 3.810 1.00 0.00 C ATOM 436 ND1 HIS A 30 -2.608 -4.731 2.774 1.00 0.00 N flip ATOM 437 CD2 HIS A 30 -3.029 -4.102 4.822 1.00 0.00 C flip ATOM 438 CE1 HIS A 30 -3.830 -5.213 3.174 1.00 0.00 C flip ATOM 439 NE2 HIS A 30 -4.060 -4.819 4.413 1.00 0.00 N flip ATOM 0 H HIS A 30 1.509 -2.392 3.905 1.00 0.00 H new ATOM 0 HA HIS A 30 0.392 -4.870 4.771 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.810 -2.725 4.881 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.724 -2.556 3.139 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.933 -3.645 5.796 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -4.495 -5.816 2.573 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.893 -5.032 4.962 1.00 0.00 H new ATOM 447 N LEU A 31 0.930 -4.426 1.557 1.00 0.00 N ATOM 448 CA LEU A 31 0.994 -5.110 0.269 1.00 0.00 C ATOM 449 C LEU A 31 1.803 -6.399 0.377 1.00 0.00 C ATOM 450 O LEU A 31 1.634 -7.317 -0.425 1.00 0.00 O ATOM 451 CB LEU A 31 1.614 -4.193 -0.787 1.00 0.00 C ATOM 452 CG LEU A 31 0.727 -3.054 -1.290 1.00 0.00 C ATOM 453 CD1 LEU A 31 1.542 -2.062 -2.106 1.00 0.00 C ATOM 454 CD2 LEU A 31 -0.429 -3.602 -2.114 1.00 0.00 C ATOM 0 H LEU A 31 1.290 -3.472 1.546 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.023 -5.364 -0.031 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.526 -3.762 -0.375 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.908 -4.803 -1.641 1.00 0.00 H new ATOM 0 HG LEU A 31 0.316 -2.531 -0.426 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.893 -1.259 -2.455 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.335 -1.644 -1.485 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.983 -2.571 -2.963 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.050 -2.777 -2.464 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.037 -4.150 -2.971 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.029 -4.272 -1.498 1.00 0.00 H new ATOM 466 N ALA A 32 2.678 -6.461 1.375 1.00 0.00 N ATOM 467 CA ALA A 32 3.509 -7.639 1.590 1.00 0.00 C ATOM 468 C ALA A 32 2.747 -8.716 2.354 1.00 0.00 C ATOM 469 O ALA A 32 2.801 -9.894 2.003 1.00 0.00 O ATOM 470 CB ALA A 32 4.780 -7.260 2.335 1.00 0.00 C ATOM 0 H ALA A 32 2.830 -5.709 2.047 1.00 0.00 H new ATOM 0 HA ALA A 32 3.780 -8.045 0.615 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.391 -8.150 2.489 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.341 -6.531 1.750 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.520 -6.827 3.301 1.00 0.00 H new ATOM 476 N GLN A 33 2.038 -8.303 3.400 1.00 0.00 N ATOM 477 CA GLN A 33 1.267 -9.234 4.215 1.00 0.00 C ATOM 478 C GLN A 33 0.020 -9.703 3.473 1.00 0.00 C ATOM 479 O GLN A 33 -0.442 -10.817 3.715 1.00 0.00 O ATOM 480 CB GLN A 33 0.870 -8.579 5.540 1.00 0.00 C ATOM 481 CG GLN A 33 2.059 -8.166 6.393 1.00 0.00 C ATOM 482 CD GLN A 33 2.487 -9.252 7.360 1.00 0.00 C ATOM 483 OE1 GLN A 33 1.655 -9.959 7.927 1.00 0.00 O ATOM 484 NE2 GLN A 33 3.794 -9.391 7.553 1.00 0.00 N ATOM 0 H GLN A 33 1.982 -7.331 3.703 1.00 0.00 H new ATOM 0 HA GLN A 33 1.894 -10.102 4.421 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.259 -7.700 5.333 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.249 -9.273 6.107 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.897 -7.912 5.744 1.00 0.00 H new ATOM 0 HG3 GLN A 33 1.805 -7.266 6.953 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.450 -8.783 7.062 1.00 0.00 H new ATOM 0 HE22 GLN A 33 4.142 -10.106 8.192 1.00 0.00 H new ATOM 493 N CYS A 34 -0.492 -8.852 2.595 1.00 0.00 N ATOM 494 CA CYS A 34 -1.680 -9.192 1.829 1.00 0.00 C ATOM 495 C CYS A 34 -1.333 -10.351 0.893 1.00 0.00 C ATOM 496 O CYS A 34 -1.974 -11.403 0.889 1.00 0.00 O ATOM 497 CB CYS A 34 -2.226 -7.984 1.066 1.00 0.00 C ATOM 498 SG CYS A 34 -4.031 -8.159 0.823 1.00 0.00 S ATOM 0 H CYS A 34 -0.106 -7.929 2.397 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.477 -9.500 2.506 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.012 -7.068 1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.728 -7.898 0.100 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.507 -7.067 0.302 1.00 0.00 H new ATOM 503 N LEU A 35 -0.295 -10.133 0.093 1.00 0.00 N ATOM 504 CA LEU A 35 0.161 -11.141 -0.858 1.00 0.00 C ATOM 505 C LEU A 35 0.739 -12.353 -0.134 1.00 0.00 C ATOM 506 O LEU A 35 0.703 -13.470 -0.647 1.00 0.00 O ATOM 507 CB LEU A 35 1.212 -10.545 -1.797 1.00 0.00 C ATOM 508 CG LEU A 35 2.653 -10.559 -1.287 1.00 0.00 C ATOM 509 CD1 LEU A 35 3.350 -11.849 -1.687 1.00 0.00 C ATOM 510 CD2 LEU A 35 3.416 -9.352 -1.813 1.00 0.00 C ATOM 0 H LEU A 35 0.246 -9.268 0.084 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.699 -11.467 -1.443 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.177 -11.089 -2.741 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.934 -9.513 -2.013 1.00 0.00 H new ATOM 0 HG LEU A 35 2.633 -10.505 -0.199 1.00 0.00 H new ATOM 0 HD11 LEU A 35 4.374 -11.840 -1.315 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.817 -12.698 -1.260 1.00 0.00 H new ATOM 0 HD13 LEU A 35 3.360 -11.936 -2.774 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.440 -9.378 -1.440 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.426 -9.375 -2.903 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.929 -8.438 -1.473 1.00 0.00 H new