USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 24 HIS : no HD1:sc= -5.4! C(o=-5.4!,f=-6.8!) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0.04 USER MOD Set 2.1: A 15 CYS SG : rot -177:sc= -0.806 USER MOD Set 2.2: A 18 CYS SG : rot -116:sc= -0.422 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -2.1 K(o=-3.5,f=-8) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -0.169 K(o=-3.5,f=-5.4) USER MOD Single : A 13 SER OG : rot 37:sc= 0.194 USER MOD Single : A 16 GLN : amide:sc=-0.00151 X(o=-0.0015,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0758 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 136 N SER A 13 -4.930 2.704 2.211 1.00 0.00 N ATOM 137 CA SER A 13 -3.589 2.162 2.030 1.00 0.00 C ATOM 138 C SER A 13 -3.558 0.670 2.350 1.00 0.00 C ATOM 139 O SER A 13 -2.911 0.243 3.305 1.00 0.00 O ATOM 140 CB SER A 13 -2.591 2.906 2.919 1.00 0.00 C ATOM 141 OG SER A 13 -2.799 4.306 2.857 1.00 0.00 O ATOM 0 HA SER A 13 -3.307 2.298 0.986 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.692 2.565 3.949 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.574 2.672 2.605 1.00 0.00 H new ATOM 0 HG SER A 13 -3.759 4.492 2.798 1.00 0.00 H new ATOM 147 N GLU A 14 -4.263 -0.116 1.542 1.00 0.00 N ATOM 148 CA GLU A 14 -4.318 -1.560 1.740 1.00 0.00 C ATOM 149 C GLU A 14 -3.173 -2.253 1.006 1.00 0.00 C ATOM 150 O GLU A 14 -2.719 -1.788 -0.040 1.00 0.00 O ATOM 151 CB GLU A 14 -5.659 -2.113 1.253 1.00 0.00 C ATOM 152 CG GLU A 14 -5.672 -3.624 1.093 1.00 0.00 C ATOM 153 CD GLU A 14 -6.978 -4.139 0.521 1.00 0.00 C ATOM 154 OE1 GLU A 14 -7.421 -3.609 -0.519 1.00 0.00 O ATOM 155 OE2 GLU A 14 -7.558 -5.073 1.114 1.00 0.00 O ATOM 0 H GLU A 14 -4.803 0.222 0.746 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.217 -1.759 2.807 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.439 -1.824 1.957 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.907 -1.653 0.297 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.851 -3.924 0.441 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.496 -4.090 2.063 1.00 0.00 H new ATOM 162 N CYS A 15 -2.710 -3.367 1.562 1.00 0.00 N ATOM 163 CA CYS A 15 -1.618 -4.125 0.964 1.00 0.00 C ATOM 164 C CYS A 15 -2.148 -5.130 -0.055 1.00 0.00 C ATOM 165 O CYS A 15 -2.772 -6.126 0.309 1.00 0.00 O ATOM 166 CB CYS A 15 -0.820 -4.853 2.047 1.00 0.00 C ATOM 167 SG CYS A 15 0.784 -5.503 1.479 1.00 0.00 S ATOM 0 H CYS A 15 -3.075 -3.765 2.427 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.962 -3.423 0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.649 -4.169 2.878 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.419 -5.679 2.431 1.00 0.00 H new ATOM 0 HG CYS A 15 1.354 -6.157 2.447 1.00 0.00 H new ATOM 172 N GLN A 16 -1.893 -4.861 -1.331 1.00 0.00 N ATOM 173 CA GLN A 16 -2.345 -5.742 -2.402 1.00 0.00 C ATOM 174 C GLN A 16 -1.610 -7.077 -2.355 1.00 0.00 C ATOM 175 O GLN A 16 -2.058 -8.063 -2.939 1.00 0.00 O ATOM 176 CB GLN A 16 -2.130 -5.076 -3.763 1.00 0.00 C ATOM 177 CG GLN A 16 -0.706 -4.594 -3.987 1.00 0.00 C ATOM 178 CD GLN A 16 -0.378 -4.405 -5.455 1.00 0.00 C ATOM 179 OE1 GLN A 16 -0.987 -3.581 -6.138 1.00 0.00 O ATOM 180 NE2 GLN A 16 0.589 -5.170 -5.949 1.00 0.00 N ATOM 0 H GLN A 16 -1.376 -4.041 -1.649 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.409 -5.929 -2.260 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.393 -5.783 -4.550 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.810 -4.229 -3.855 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.559 -3.650 -3.461 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -0.011 -5.312 -3.553 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.067 -5.840 -5.347 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.853 -5.088 -6.931 1.00 0.00 H new ATOM 189 N GLU A 17 -0.480 -7.101 -1.656 1.00 0.00 N ATOM 190 CA GLU A 17 0.317 -8.316 -1.534 1.00 0.00 C ATOM 191 C GLU A 17 -0.441 -9.388 -0.756 1.00 0.00 C ATOM 192 O GLU A 17 -0.564 -10.528 -1.205 1.00 0.00 O ATOM 193 CB GLU A 17 1.647 -8.013 -0.842 1.00 0.00 C ATOM 194 CG GLU A 17 2.496 -6.990 -1.576 1.00 0.00 C ATOM 195 CD GLU A 17 3.929 -6.954 -1.079 1.00 0.00 C ATOM 196 OE1 GLU A 17 4.597 -8.009 -1.123 1.00 0.00 O ATOM 197 OE2 GLU A 17 4.380 -5.874 -0.646 1.00 0.00 O ATOM 0 H GLU A 17 -0.096 -6.293 -1.166 1.00 0.00 H new ATOM 0 HA GLU A 17 0.515 -8.692 -2.538 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.448 -7.651 0.167 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.214 -8.939 -0.742 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.491 -7.217 -2.642 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.050 -6.002 -1.459 1.00 0.00 H new ATOM 204 N CYS A 18 -0.947 -9.014 0.415 1.00 0.00 N ATOM 205 CA CYS A 18 -1.693 -9.942 1.257 1.00 0.00 C ATOM 206 C CYS A 18 -3.155 -9.520 1.369 1.00 0.00 C ATOM 207 O CYS A 18 -4.057 -10.357 1.350 1.00 0.00 O ATOM 208 CB CYS A 18 -1.064 -10.016 2.650 1.00 0.00 C ATOM 209 SG CYS A 18 -0.901 -8.402 3.480 1.00 0.00 S ATOM 0 H CYS A 18 -0.854 -8.075 0.802 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.652 -10.928 0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.668 -10.674 3.275 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.077 -10.471 2.567 1.00 0.00 H new ATOM 0 HG CYS A 18 0.357 -8.136 3.669 1.00 0.00 H new ATOM 214 N GLY A 19 -3.382 -8.215 1.486 1.00 0.00 N ATOM 215 CA GLY A 19 -4.736 -7.705 1.599 1.00 0.00 C ATOM 216 C GLY A 19 -5.014 -7.097 2.959 1.00 0.00 C ATOM 217 O GLY A 19 -6.135 -7.171 3.464 1.00 0.00 O ATOM 0 H GLY A 19 -2.653 -7.502 1.505 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.904 -6.954 0.827 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.443 -8.514 1.415 1.00 0.00 H new ATOM 221 N LYS A 20 -3.992 -6.494 3.557 1.00 0.00 N ATOM 222 CA LYS A 20 -4.130 -5.871 4.868 1.00 0.00 C ATOM 223 C LYS A 20 -4.392 -4.374 4.734 1.00 0.00 C ATOM 224 O LYS A 20 -3.593 -3.646 4.143 1.00 0.00 O ATOM 225 CB LYS A 20 -2.870 -6.107 5.703 1.00 0.00 C ATOM 226 CG LYS A 20 -3.134 -6.170 7.198 1.00 0.00 C ATOM 227 CD LYS A 20 -2.077 -6.992 7.916 1.00 0.00 C ATOM 228 CE LYS A 20 -1.912 -6.547 9.361 1.00 0.00 C ATOM 229 NZ LYS A 20 -2.987 -7.091 10.236 1.00 0.00 N ATOM 0 H LYS A 20 -3.058 -6.424 3.154 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.982 -6.327 5.372 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.403 -7.039 5.385 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.156 -5.308 5.502 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.152 -5.160 7.608 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.118 -6.604 7.377 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.353 -8.046 7.888 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.125 -6.898 7.394 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.941 -6.874 9.733 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.921 -5.458 9.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.838 -6.765 11.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.912 -6.758 9.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.962 -8.130 10.211 1.00 0.00 H new ATOM 243 N ILE A 21 -5.512 -3.922 5.286 1.00 0.00 N ATOM 244 CA ILE A 21 -5.876 -2.511 5.230 1.00 0.00 C ATOM 245 C ILE A 21 -5.215 -1.728 6.359 1.00 0.00 C ATOM 246 O ILE A 21 -5.156 -2.191 7.498 1.00 0.00 O ATOM 247 CB ILE A 21 -7.402 -2.320 5.311 1.00 0.00 C ATOM 248 CG1 ILE A 21 -8.089 -3.021 4.138 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.749 -0.839 5.327 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.374 -4.485 4.392 1.00 0.00 C ATOM 0 H ILE A 21 -6.184 -4.512 5.777 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.521 -2.131 4.272 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.761 -2.768 6.237 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.026 -2.510 3.918 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.460 -2.930 3.252 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.831 -0.719 5.384 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.285 -0.366 6.193 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.380 -0.369 4.415 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.862 -4.918 3.518 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.438 -5.010 4.582 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -9.028 -4.583 5.258 1.00 0.00 H new ATOM 262 N PHE A 22 -4.721 -0.537 6.036 1.00 0.00 N ATOM 263 CA PHE A 22 -4.066 0.312 7.023 1.00 0.00 C ATOM 264 C PHE A 22 -4.634 1.728 6.986 1.00 0.00 C ATOM 265 O PHE A 22 -4.802 2.313 5.916 1.00 0.00 O ATOM 266 CB PHE A 22 -2.557 0.350 6.773 1.00 0.00 C ATOM 267 CG PHE A 22 -1.895 -0.993 6.894 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.514 -1.482 8.133 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.654 -1.765 5.770 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.905 -2.718 8.249 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.046 -3.002 5.879 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.670 -3.478 7.120 1.00 0.00 C ATOM 0 H PHE A 22 -4.762 -0.138 5.098 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.254 -0.110 8.010 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.372 0.749 5.776 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.097 1.038 7.482 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.695 -0.891 9.019 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.944 -1.397 4.797 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.614 -3.088 9.221 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.865 -3.595 4.995 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.193 -4.443 7.207 1.00 0.00 H new ATOM 282 N ARG A 23 -4.929 2.271 8.162 1.00 0.00 N ATOM 283 CA ARG A 23 -5.481 3.617 8.265 1.00 0.00 C ATOM 284 C ARG A 23 -4.703 4.592 7.386 1.00 0.00 C ATOM 285 O ARG A 23 -5.215 5.078 6.377 1.00 0.00 O ATOM 286 CB ARG A 23 -5.454 4.092 9.719 1.00 0.00 C ATOM 287 CG ARG A 23 -6.393 5.255 9.997 1.00 0.00 C ATOM 288 CD ARG A 23 -7.815 4.776 10.245 1.00 0.00 C ATOM 289 NE ARG A 23 -8.797 5.829 10.004 1.00 0.00 N ATOM 290 CZ ARG A 23 -10.072 5.593 9.714 1.00 0.00 C ATOM 291 NH1 ARG A 23 -10.516 4.347 9.630 1.00 0.00 N ATOM 292 NH2 ARG A 23 -10.905 6.605 9.507 1.00 0.00 N ATOM 0 H ARG A 23 -4.795 1.800 9.057 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.514 3.587 7.919 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.719 3.259 10.370 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.437 4.387 9.977 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.039 5.811 10.865 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.382 5.943 9.152 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.029 3.926 9.598 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.905 4.425 11.273 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.487 6.799 10.061 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.878 3.567 9.788 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.495 4.168 9.407 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.567 7.565 9.570 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.884 6.423 9.284 1.00 0.00 H new ATOM 306 N HIS A 24 -3.464 4.874 7.777 1.00 0.00 N ATOM 307 CA HIS A 24 -2.615 5.791 7.024 1.00 0.00 C ATOM 308 C HIS A 24 -1.504 5.035 6.303 1.00 0.00 C ATOM 309 O HIS A 24 -0.936 4.085 6.842 1.00 0.00 O ATOM 310 CB HIS A 24 -2.012 6.842 7.956 1.00 0.00 C ATOM 311 CG HIS A 24 -1.571 6.289 9.276 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.249 6.044 9.586 1.00 0.00 N ATOM 313 CD2 HIS A 24 -2.284 5.936 10.371 1.00 0.00 C ATOM 314 CE1 HIS A 24 -0.169 5.561 10.813 1.00 0.00 C ATOM 315 NE2 HIS A 24 -1.390 5.486 11.312 1.00 0.00 N ATOM 0 H HIS A 24 -3.026 4.481 8.610 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.233 6.290 6.278 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.158 7.307 7.462 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.747 7.628 8.128 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.356 5.997 10.484 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.740 5.276 11.322 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -1.630 5.149 12.244 1.00 0.00 H new ATOM 323 N SER A 25 -1.198 5.463 5.083 1.00 0.00 N ATOM 324 CA SER A 25 -0.158 4.824 4.286 1.00 0.00 C ATOM 325 C SER A 25 0.986 4.342 5.173 1.00 0.00 C ATOM 326 O SER A 25 1.380 3.177 5.119 1.00 0.00 O ATOM 327 CB SER A 25 0.375 5.794 3.230 1.00 0.00 C ATOM 328 OG SER A 25 0.834 6.995 3.826 1.00 0.00 O ATOM 0 H SER A 25 -1.656 6.251 4.624 1.00 0.00 H new ATOM 0 HA SER A 25 -0.597 3.961 3.786 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.189 5.324 2.678 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.411 6.019 2.509 1.00 0.00 H new ATOM 0 HG SER A 25 1.171 7.597 3.130 1.00 0.00 H new ATOM 334 N SER A 26 1.515 5.247 5.990 1.00 0.00 N ATOM 335 CA SER A 26 2.617 4.917 6.886 1.00 0.00 C ATOM 336 C SER A 26 2.495 3.483 7.392 1.00 0.00 C ATOM 337 O SER A 26 3.321 2.627 7.072 1.00 0.00 O ATOM 338 CB SER A 26 2.647 5.886 8.070 1.00 0.00 C ATOM 339 OG SER A 26 2.442 7.221 7.641 1.00 0.00 O ATOM 0 H SER A 26 1.198 6.215 6.050 1.00 0.00 H new ATOM 0 HA SER A 26 3.548 5.009 6.326 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.877 5.610 8.790 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.605 5.809 8.583 1.00 0.00 H new ATOM 0 HG SER A 26 2.464 7.821 8.416 1.00 0.00 H new ATOM 345 N LEU A 27 1.458 3.228 8.183 1.00 0.00 N ATOM 346 CA LEU A 27 1.226 1.897 8.734 1.00 0.00 C ATOM 347 C LEU A 27 1.521 0.819 7.696 1.00 0.00 C ATOM 348 O LEU A 27 2.183 -0.177 7.991 1.00 0.00 O ATOM 349 CB LEU A 27 -0.218 1.771 9.222 1.00 0.00 C ATOM 350 CG LEU A 27 -0.490 2.250 10.648 1.00 0.00 C ATOM 351 CD1 LEU A 27 -1.984 2.413 10.881 1.00 0.00 C ATOM 352 CD2 LEU A 27 0.107 1.282 11.659 1.00 0.00 C ATOM 0 H LEU A 27 0.765 3.925 8.457 1.00 0.00 H new ATOM 0 HA LEU A 27 1.902 1.756 9.578 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.860 2.333 8.543 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.515 0.725 9.149 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.015 3.222 10.781 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.158 2.755 11.901 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.384 3.146 10.180 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.483 1.456 10.729 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.096 1.639 12.669 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.339 0.296 11.526 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.184 1.216 11.508 1.00 0.00 H new ATOM 364 N LEU A 28 1.027 1.025 6.480 1.00 0.00 N ATOM 365 CA LEU A 28 1.239 0.071 5.397 1.00 0.00 C ATOM 366 C LEU A 28 2.701 0.057 4.963 1.00 0.00 C ATOM 367 O LEU A 28 3.236 -0.986 4.583 1.00 0.00 O ATOM 368 CB LEU A 28 0.345 0.416 4.205 1.00 0.00 C ATOM 369 CG LEU A 28 0.736 -0.213 2.867 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.594 -1.726 2.928 1.00 0.00 C ATOM 371 CD2 LEU A 28 -0.111 0.360 1.740 1.00 0.00 C ATOM 0 H LEU A 28 0.477 1.844 6.219 1.00 0.00 H new ATOM 0 HA LEU A 28 0.978 -0.922 5.764 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.675 0.113 4.442 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.336 1.499 4.085 1.00 0.00 H new ATOM 0 HG LEU A 28 1.780 0.026 2.666 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.876 -2.157 1.967 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.244 -2.121 3.708 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.441 -1.986 3.152 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.181 -0.099 0.796 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.163 0.153 1.934 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.042 1.438 1.682 1.00 0.00 H new ATOM 383 N ILE A 29 3.343 1.219 5.023 1.00 0.00 N ATOM 384 CA ILE A 29 4.744 1.338 4.640 1.00 0.00 C ATOM 385 C ILE A 29 5.625 0.428 5.487 1.00 0.00 C ATOM 386 O ILE A 29 6.526 -0.234 4.973 1.00 0.00 O ATOM 387 CB ILE A 29 5.243 2.789 4.776 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.468 3.709 3.829 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.735 2.865 4.492 1.00 0.00 C ATOM 390 CD1 ILE A 29 4.981 5.132 3.816 1.00 0.00 C ATOM 0 H ILE A 29 2.915 2.091 5.333 1.00 0.00 H new ATOM 0 HA ILE A 29 4.812 1.035 3.595 1.00 0.00 H new ATOM 0 HB ILE A 29 5.070 3.122 5.799 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.519 3.303 2.819 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.417 3.713 4.118 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.072 3.897 4.592 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.273 2.237 5.202 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.931 2.516 3.478 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.386 5.727 3.124 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.904 5.556 4.817 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.023 5.140 3.498 1.00 0.00 H new ATOM 402 N GLU A 30 5.358 0.399 6.789 1.00 0.00 N ATOM 403 CA GLU A 30 6.127 -0.432 7.708 1.00 0.00 C ATOM 404 C GLU A 30 5.803 -1.910 7.507 1.00 0.00 C ATOM 405 O GLU A 30 6.673 -2.771 7.638 1.00 0.00 O ATOM 406 CB GLU A 30 5.842 -0.029 9.156 1.00 0.00 C ATOM 407 CG GLU A 30 6.524 1.263 9.574 1.00 0.00 C ATOM 408 CD GLU A 30 8.034 1.190 9.457 1.00 0.00 C ATOM 409 OE1 GLU A 30 8.635 0.291 10.081 1.00 0.00 O ATOM 410 OE2 GLU A 30 8.614 2.032 8.740 1.00 0.00 O ATOM 0 H GLU A 30 4.615 0.941 7.231 1.00 0.00 H new ATOM 0 HA GLU A 30 7.185 -0.278 7.497 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.766 0.079 9.289 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.166 -0.832 9.818 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.155 2.081 8.956 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.254 1.495 10.604 1.00 0.00 H new ATOM 417 N HIS A 31 4.544 -2.195 7.188 1.00 0.00 N ATOM 418 CA HIS A 31 4.104 -3.568 6.968 1.00 0.00 C ATOM 419 C HIS A 31 4.720 -4.139 5.694 1.00 0.00 C ATOM 420 O HIS A 31 5.242 -5.253 5.692 1.00 0.00 O ATOM 421 CB HIS A 31 2.579 -3.630 6.883 1.00 0.00 C ATOM 422 CG HIS A 31 2.068 -4.821 6.133 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.726 -6.007 6.748 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.840 -5.005 4.812 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.312 -6.869 5.836 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.371 -6.285 4.653 1.00 0.00 N ATOM 0 H HIS A 31 3.811 -1.494 7.076 1.00 0.00 H new ATOM 0 HA HIS A 31 4.438 -4.170 7.813 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.168 -3.643 7.892 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.213 -2.723 6.401 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.784 -6.190 7.750 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.998 -4.279 4.028 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.982 -7.880 6.026 1.00 0.00 H new ATOM 434 N GLN A 32 4.654 -3.368 4.614 1.00 0.00 N ATOM 435 CA GLN A 32 5.203 -3.798 3.334 1.00 0.00 C ATOM 436 C GLN A 32 6.642 -4.278 3.493 1.00 0.00 C ATOM 437 O GLN A 32 7.023 -5.318 2.955 1.00 0.00 O ATOM 438 CB GLN A 32 5.144 -2.655 2.319 1.00 0.00 C ATOM 439 CG GLN A 32 3.740 -2.363 1.814 1.00 0.00 C ATOM 440 CD GLN A 32 3.703 -1.210 0.829 1.00 0.00 C ATOM 441 OE1 GLN A 32 4.612 -0.380 0.793 1.00 0.00 O ATOM 442 NE2 GLN A 32 2.649 -1.153 0.024 1.00 0.00 N ATOM 0 H GLN A 32 4.226 -2.442 4.600 1.00 0.00 H new ATOM 0 HA GLN A 32 4.599 -4.629 2.970 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.552 -1.753 2.775 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.783 -2.900 1.471 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.336 -3.256 1.338 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.094 -2.133 2.661 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.919 -1.862 0.089 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.569 -0.400 -0.659 1.00 0.00 H new ATOM 451 N ALA A 33 7.437 -3.515 4.236 1.00 0.00 N ATOM 452 CA ALA A 33 8.833 -3.863 4.467 1.00 0.00 C ATOM 453 C ALA A 33 8.985 -5.351 4.765 1.00 0.00 C ATOM 454 O ALA A 33 9.930 -5.993 4.305 1.00 0.00 O ATOM 455 CB ALA A 33 9.402 -3.033 5.608 1.00 0.00 C ATOM 0 H ALA A 33 7.137 -2.651 4.688 1.00 0.00 H new ATOM 0 HA ALA A 33 9.393 -3.642 3.558 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.445 -3.303 5.770 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.336 -1.975 5.356 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.832 -3.225 6.517 1.00 0.00 H new ATOM 461 N LEU A 34 8.051 -5.893 5.538 1.00 0.00 N ATOM 462 CA LEU A 34 8.082 -7.306 5.899 1.00 0.00 C ATOM 463 C LEU A 34 8.106 -8.186 4.653 1.00 0.00 C ATOM 464 O LEU A 34 8.804 -9.200 4.610 1.00 0.00 O ATOM 465 CB LEU A 34 6.869 -7.659 6.763 1.00 0.00 C ATOM 466 CG LEU A 34 5.613 -8.098 6.009 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.635 -9.599 5.764 1.00 0.00 C ATOM 468 CD2 LEU A 34 4.363 -7.699 6.779 1.00 0.00 C ATOM 0 H LEU A 34 7.263 -5.376 5.927 1.00 0.00 H new ATOM 0 HA LEU A 34 8.993 -7.490 6.469 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.155 -8.458 7.447 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.618 -6.791 7.373 1.00 0.00 H new ATOM 0 HG LEU A 34 5.597 -7.594 5.043 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.734 -9.893 5.226 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.512 -9.858 5.171 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.675 -10.123 6.719 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.479 -8.019 6.228 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.372 -8.175 7.759 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.342 -6.616 6.902 1.00 0.00 H new ATOM 480 N HIS A 35 7.341 -7.790 3.641 1.00 0.00 N ATOM 481 CA HIS A 35 7.278 -8.541 2.392 1.00 0.00 C ATOM 482 C HIS A 35 8.626 -8.524 1.678 1.00 0.00 C ATOM 483 O HIS A 35 9.141 -9.567 1.279 1.00 0.00 O ATOM 484 CB HIS A 35 6.196 -7.962 1.479 1.00 0.00 C ATOM 485 CG HIS A 35 4.802 -8.241 1.950 1.00 0.00 C ATOM 486 ND1 HIS A 35 4.353 -9.506 2.266 1.00 0.00 N ATOM 487 CD2 HIS A 35 3.756 -7.408 2.161 1.00 0.00 C ATOM 488 CE1 HIS A 35 3.090 -9.439 2.648 1.00 0.00 C ATOM 489 NE2 HIS A 35 2.704 -8.177 2.594 1.00 0.00 N ATOM 0 H HIS A 35 6.757 -6.954 3.661 1.00 0.00 H new ATOM 0 HA HIS A 35 7.027 -9.575 2.631 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.336 -6.884 1.402 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.321 -8.372 0.477 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.909 -10.360 2.213 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.750 -6.338 2.016 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.477 -10.274 2.953 1.00 0.00 H new