USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 199 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 15 CYS SG : rot -10:sc= -2.6 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= 0.0256 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.46 X(o=-12,f=-12) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -5.95! K(o=-12!,f=-11) USER MOD Single : A 16 SER OG : rot -33:sc= 0.547 USER MOD Single : A 20 LYS NZ :NH3+ -159:sc= -0.0607 (180deg=-0.41) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.117 K(o=-0.12,f=-3.1) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.848 K(o=-0.85,f=-1.6!) USER MOD Single : A 32 GLN : amide:sc= -0.27 X(o=-0.27,f=-0.037) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 12 -8.413 -5.913 1.630 1.00 0.00 N ATOM 117 CA PRO A 12 -8.798 -4.580 1.156 1.00 0.00 C ATOM 118 C PRO A 12 -7.621 -3.816 0.559 1.00 0.00 C ATOM 119 O PRO A 12 -7.347 -3.915 -0.637 1.00 0.00 O ATOM 120 CB PRO A 12 -9.299 -3.884 2.424 1.00 0.00 C ATOM 121 CG PRO A 12 -8.603 -4.583 3.541 1.00 0.00 C ATOM 122 CD PRO A 12 -8.442 -6.011 3.099 1.00 0.00 C ATOM 0 HA PRO A 12 -9.540 -4.629 0.359 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.060 -2.821 2.413 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.382 -3.966 2.519 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.635 -4.126 3.744 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.184 -4.522 4.461 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.525 -6.452 3.490 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.267 -6.634 3.444 1.00 0.00 H new ATOM 130 N PHE A 13 -6.929 -3.053 1.399 1.00 0.00 N ATOM 131 CA PHE A 13 -5.782 -2.271 0.952 1.00 0.00 C ATOM 132 C PHE A 13 -4.499 -2.759 1.619 1.00 0.00 C ATOM 133 O PHE A 13 -4.503 -3.150 2.786 1.00 0.00 O ATOM 134 CB PHE A 13 -5.998 -0.788 1.261 1.00 0.00 C ATOM 135 CG PHE A 13 -7.017 -0.133 0.373 1.00 0.00 C ATOM 136 CD1 PHE A 13 -6.660 0.346 -0.877 1.00 0.00 C ATOM 137 CD2 PHE A 13 -8.332 0.003 0.788 1.00 0.00 C ATOM 138 CE1 PHE A 13 -7.596 0.949 -1.696 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.272 0.606 -0.026 1.00 0.00 C ATOM 140 CZ PHE A 13 -8.903 1.079 -1.270 1.00 0.00 C ATOM 0 H PHE A 13 -7.142 -2.960 2.392 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.683 -2.400 -0.126 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.312 -0.683 2.300 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.049 -0.262 1.161 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.639 0.247 -1.215 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.626 -0.367 1.759 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.305 1.318 -2.668 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.293 0.707 0.310 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.636 1.550 -1.909 1.00 0.00 H new ATOM 150 N ILE A 14 -3.403 -2.734 0.868 1.00 0.00 N ATOM 151 CA ILE A 14 -2.113 -3.173 1.384 1.00 0.00 C ATOM 152 C ILE A 14 -0.996 -2.231 0.948 1.00 0.00 C ATOM 153 O ILE A 14 -1.106 -1.551 -0.072 1.00 0.00 O ATOM 154 CB ILE A 14 -1.776 -4.601 0.917 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.906 -5.563 1.290 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.459 -5.061 1.526 1.00 0.00 C ATOM 157 CD1 ILE A 14 -3.015 -5.820 2.777 1.00 0.00 C ATOM 0 H ILE A 14 -3.383 -2.414 -0.100 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.189 -3.163 2.471 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.670 -4.597 -0.168 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.851 -5.157 0.929 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.749 -6.511 0.776 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.235 -6.072 1.186 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.340 -4.388 1.215 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.538 -5.053 2.613 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.837 -6.510 2.968 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.084 -6.255 3.140 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.203 -4.880 3.296 1.00 0.00 H new ATOM 169 N CYS A 15 0.079 -2.196 1.728 1.00 0.00 N ATOM 170 CA CYS A 15 1.218 -1.339 1.422 1.00 0.00 C ATOM 171 C CYS A 15 2.336 -2.136 0.756 1.00 0.00 C ATOM 172 O CYS A 15 2.893 -3.059 1.350 1.00 0.00 O ATOM 173 CB CYS A 15 1.740 -0.676 2.699 1.00 0.00 C ATOM 174 SG CYS A 15 2.808 0.771 2.402 1.00 0.00 S ATOM 0 H CYS A 15 0.185 -2.751 2.577 1.00 0.00 H new ATOM 0 HA CYS A 15 0.884 -0.567 0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.891 -0.368 3.309 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.297 -1.413 3.277 1.00 0.00 H new ATOM 0 HG CYS A 15 3.100 0.843 1.137 1.00 0.00 H new ATOM 179 N SER A 16 2.659 -1.771 -0.481 1.00 0.00 N ATOM 180 CA SER A 16 3.707 -2.454 -1.230 1.00 0.00 C ATOM 181 C SER A 16 5.085 -2.108 -0.673 1.00 0.00 C ATOM 182 O SER A 16 6.103 -2.598 -1.160 1.00 0.00 O ATOM 183 CB SER A 16 3.634 -2.077 -2.711 1.00 0.00 C ATOM 184 OG SER A 16 4.575 -2.814 -3.472 1.00 0.00 O ATOM 0 H SER A 16 2.210 -1.006 -0.985 1.00 0.00 H new ATOM 0 HA SER A 16 3.551 -3.528 -1.128 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.629 -2.266 -3.088 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.823 -1.010 -2.828 1.00 0.00 H new ATOM 0 HG SER A 16 5.373 -2.983 -2.930 1.00 0.00 H new ATOM 190 N GLU A 17 5.108 -1.261 0.351 1.00 0.00 N ATOM 191 CA GLU A 17 6.360 -0.848 0.973 1.00 0.00 C ATOM 192 C GLU A 17 6.703 -1.751 2.155 1.00 0.00 C ATOM 193 O GLU A 17 7.831 -2.229 2.279 1.00 0.00 O ATOM 194 CB GLU A 17 6.270 0.607 1.438 1.00 0.00 C ATOM 195 CG GLU A 17 6.209 1.607 0.296 1.00 0.00 C ATOM 196 CD GLU A 17 7.542 1.769 -0.410 1.00 0.00 C ATOM 197 OE1 GLU A 17 8.588 1.634 0.258 1.00 0.00 O ATOM 198 OE2 GLU A 17 7.538 2.030 -1.631 1.00 0.00 O ATOM 0 H GLU A 17 4.274 -0.847 0.767 1.00 0.00 H new ATOM 0 HA GLU A 17 7.152 -0.935 0.229 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.384 0.726 2.062 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.134 0.834 2.063 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.457 1.285 -0.425 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.887 2.574 0.682 1.00 0.00 H new ATOM 205 N CYS A 18 5.722 -1.978 3.022 1.00 0.00 N ATOM 206 CA CYS A 18 5.918 -2.821 4.195 1.00 0.00 C ATOM 207 C CYS A 18 4.985 -4.029 4.159 1.00 0.00 C ATOM 208 O CYS A 18 5.423 -5.169 4.306 1.00 0.00 O ATOM 209 CB CYS A 18 5.678 -2.016 5.474 1.00 0.00 C ATOM 210 SG CYS A 18 4.114 -1.083 5.482 1.00 0.00 S ATOM 0 H CYS A 18 4.783 -1.590 2.934 1.00 0.00 H new ATOM 0 HA CYS A 18 6.948 -3.178 4.186 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.687 -2.696 6.326 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.505 -1.320 5.613 1.00 0.00 H new ATOM 0 HG CYS A 18 3.959 -0.486 4.338 1.00 0.00 H new ATOM 215 N GLY A 19 3.697 -3.769 3.962 1.00 0.00 N ATOM 216 CA GLY A 19 2.722 -4.843 3.910 1.00 0.00 C ATOM 217 C GLY A 19 1.653 -4.708 4.975 1.00 0.00 C ATOM 218 O GLY A 19 1.161 -5.706 5.502 1.00 0.00 O ATOM 0 H GLY A 19 3.311 -2.833 3.837 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.251 -4.855 2.927 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.232 -5.799 4.031 1.00 0.00 H new ATOM 222 N LYS A 20 1.292 -3.470 5.296 1.00 0.00 N ATOM 223 CA LYS A 20 0.274 -3.207 6.306 1.00 0.00 C ATOM 224 C LYS A 20 -1.120 -3.215 5.689 1.00 0.00 C ATOM 225 O LYS A 20 -1.270 -3.167 4.467 1.00 0.00 O ATOM 226 CB LYS A 20 0.536 -1.860 6.984 1.00 0.00 C ATOM 227 CG LYS A 20 -0.001 -1.778 8.403 1.00 0.00 C ATOM 228 CD LYS A 20 0.603 -0.608 9.161 1.00 0.00 C ATOM 229 CE LYS A 20 1.995 -0.939 9.679 1.00 0.00 C ATOM 230 NZ LYS A 20 1.959 -1.989 10.734 1.00 0.00 N ATOM 0 H LYS A 20 1.690 -2.633 4.871 1.00 0.00 H new ATOM 0 HA LYS A 20 0.325 -3.999 7.053 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.610 -1.673 7.000 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.084 -1.068 6.387 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.086 -1.675 8.377 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.218 -2.706 8.930 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.654 0.263 8.508 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.044 -0.342 9.997 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.620 -1.277 8.852 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.457 -0.037 10.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.829 -1.941 11.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.135 -1.835 11.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.888 -2.926 10.289 1.00 0.00 H new ATOM 244 N VAL A 21 -2.140 -3.274 6.540 1.00 0.00 N ATOM 245 CA VAL A 21 -3.522 -3.285 6.078 1.00 0.00 C ATOM 246 C VAL A 21 -4.285 -2.071 6.595 1.00 0.00 C ATOM 247 O VAL A 21 -4.345 -1.829 7.801 1.00 0.00 O ATOM 248 CB VAL A 21 -4.253 -4.565 6.525 1.00 0.00 C ATOM 249 CG1 VAL A 21 -5.595 -4.688 5.819 1.00 0.00 C ATOM 250 CG2 VAL A 21 -3.390 -5.790 6.264 1.00 0.00 C ATOM 0 H VAL A 21 -2.034 -3.315 7.554 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.491 -3.254 4.989 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.438 -4.501 7.597 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.097 -5.598 6.147 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.214 -3.824 6.062 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.437 -4.730 4.741 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.922 -6.685 6.586 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.172 -5.861 5.198 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.457 -5.703 6.820 1.00 0.00 H new ATOM 260 N PHE A 22 -4.866 -1.308 5.675 1.00 0.00 N ATOM 261 CA PHE A 22 -5.625 -0.117 6.037 1.00 0.00 C ATOM 262 C PHE A 22 -7.076 -0.236 5.579 1.00 0.00 C ATOM 263 O PHE A 22 -7.351 -0.626 4.444 1.00 0.00 O ATOM 264 CB PHE A 22 -4.985 1.129 5.422 1.00 0.00 C ATOM 265 CG PHE A 22 -3.542 1.310 5.799 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.539 0.694 5.068 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.189 2.095 6.884 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.211 0.858 5.413 1.00 0.00 C ATOM 269 CE2 PHE A 22 -1.862 2.263 7.234 1.00 0.00 C ATOM 270 CZ PHE A 22 -0.872 1.645 6.497 1.00 0.00 C ATOM 0 H PHE A 22 -4.826 -1.494 4.673 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.612 -0.025 7.123 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.064 1.070 4.336 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.547 2.009 5.735 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.798 0.079 4.219 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.959 2.582 7.464 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.439 0.371 4.836 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.600 2.877 8.083 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.165 1.776 6.767 1.00 0.00 H new ATOM 280 N THR A 23 -8.002 0.102 6.471 1.00 0.00 N ATOM 281 CA THR A 23 -9.424 0.032 6.161 1.00 0.00 C ATOM 282 C THR A 23 -9.809 1.069 5.111 1.00 0.00 C ATOM 283 O THR A 23 -10.584 0.783 4.198 1.00 0.00 O ATOM 284 CB THR A 23 -10.285 0.248 7.419 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.764 -0.523 8.508 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.731 -0.145 7.159 1.00 0.00 C ATOM 0 H THR A 23 -7.792 0.427 7.415 1.00 0.00 H new ATOM 0 HA THR A 23 -9.613 -0.967 5.768 1.00 0.00 H new ATOM 0 HB THR A 23 -10.254 1.307 7.676 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.316 -0.379 9.305 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.320 0.016 8.062 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.134 0.464 6.350 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.777 -1.197 6.879 1.00 0.00 H new ATOM 294 N HIS A 24 -9.263 2.273 5.248 1.00 0.00 N ATOM 295 CA HIS A 24 -9.550 3.353 4.309 1.00 0.00 C ATOM 296 C HIS A 24 -8.305 3.719 3.506 1.00 0.00 C ATOM 297 O HIS A 24 -7.272 4.077 4.072 1.00 0.00 O ATOM 298 CB HIS A 24 -10.069 4.582 5.056 1.00 0.00 C ATOM 299 CG HIS A 24 -11.014 5.418 4.250 1.00 0.00 C ATOM 300 ND1 HIS A 24 -10.594 6.398 3.375 1.00 0.00 N ATOM 301 CD2 HIS A 24 -12.366 5.415 4.187 1.00 0.00 C ATOM 302 CE1 HIS A 24 -11.646 6.962 2.811 1.00 0.00 C ATOM 303 NE2 HIS A 24 -12.734 6.384 3.287 1.00 0.00 N ATOM 0 H HIS A 24 -8.620 2.526 5.999 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.318 3.006 3.618 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.571 4.258 5.968 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.222 5.197 5.360 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -13.032 4.770 4.742 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.621 7.760 2.084 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.692 6.619 3.028 1.00 0.00 H new ATOM 311 N LYS A 25 -8.411 3.626 2.185 1.00 0.00 N ATOM 312 CA LYS A 25 -7.295 3.947 1.303 1.00 0.00 C ATOM 313 C LYS A 25 -6.572 5.204 1.777 1.00 0.00 C ATOM 314 O LYS A 25 -5.342 5.258 1.790 1.00 0.00 O ATOM 315 CB LYS A 25 -7.791 4.141 -0.131 1.00 0.00 C ATOM 316 CG LYS A 25 -8.871 5.201 -0.263 1.00 0.00 C ATOM 317 CD LYS A 25 -9.725 4.976 -1.499 1.00 0.00 C ATOM 318 CE LYS A 25 -9.107 5.623 -2.729 1.00 0.00 C ATOM 319 NZ LYS A 25 -9.965 5.454 -3.935 1.00 0.00 N ATOM 0 H LYS A 25 -9.259 3.331 1.701 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.593 3.114 1.328 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.947 4.413 -0.765 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.177 3.193 -0.504 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.504 5.190 0.624 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.410 6.187 -0.313 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.844 3.906 -1.670 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.722 5.385 -1.333 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.950 6.685 -2.541 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.127 5.185 -2.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.509 5.909 -4.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.094 4.441 -4.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.892 5.895 -3.766 1.00 0.00 H new ATOM 333 N THR A 26 -7.344 6.214 2.166 1.00 0.00 N ATOM 334 CA THR A 26 -6.777 7.471 2.640 1.00 0.00 C ATOM 335 C THR A 26 -5.686 7.225 3.675 1.00 0.00 C ATOM 336 O THR A 26 -4.651 7.891 3.670 1.00 0.00 O ATOM 337 CB THR A 26 -7.859 8.377 3.257 1.00 0.00 C ATOM 338 OG1 THR A 26 -7.456 9.749 3.171 1.00 0.00 O ATOM 339 CG2 THR A 26 -8.111 8.008 4.711 1.00 0.00 C ATOM 0 H THR A 26 -8.364 6.186 2.162 1.00 0.00 H new ATOM 0 HA THR A 26 -6.346 7.971 1.773 1.00 0.00 H new ATOM 0 HB THR A 26 -8.783 8.234 2.697 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.150 10.319 3.564 1.00 0.00 H new ATOM 0 HG21 THR A 26 -8.879 8.662 5.124 1.00 0.00 H new ATOM 0 HG22 THR A 26 -8.446 6.972 4.771 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.189 8.125 5.281 1.00 0.00 H new ATOM 347 N ASN A 27 -5.923 6.264 4.563 1.00 0.00 N ATOM 348 CA ASN A 27 -4.959 5.931 5.605 1.00 0.00 C ATOM 349 C ASN A 27 -3.705 5.301 5.004 1.00 0.00 C ATOM 350 O ASN A 27 -2.601 5.475 5.522 1.00 0.00 O ATOM 351 CB ASN A 27 -5.586 4.976 6.622 1.00 0.00 C ATOM 352 CG ASN A 27 -4.792 4.903 7.912 1.00 0.00 C ATOM 353 OD1 ASN A 27 -3.573 5.075 7.915 1.00 0.00 O ATOM 354 ND2 ASN A 27 -5.482 4.647 9.017 1.00 0.00 N ATOM 0 H ASN A 27 -6.774 5.703 4.581 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.674 6.854 6.111 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.603 5.301 6.842 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.657 3.980 6.185 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.002 4.586 9.915 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.492 4.511 8.968 1.00 0.00 H new ATOM 361 N LEU A 28 -3.883 4.570 3.910 1.00 0.00 N ATOM 362 CA LEU A 28 -2.767 3.915 3.237 1.00 0.00 C ATOM 363 C LEU A 28 -1.924 4.927 2.469 1.00 0.00 C ATOM 364 O LEU A 28 -0.699 4.949 2.591 1.00 0.00 O ATOM 365 CB LEU A 28 -3.283 2.835 2.284 1.00 0.00 C ATOM 366 CG LEU A 28 -2.403 2.535 1.071 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.168 1.751 1.488 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.190 1.771 0.016 1.00 0.00 C ATOM 0 H LEU A 28 -4.790 4.416 3.470 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.139 3.450 3.997 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.415 1.912 2.849 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.269 3.134 1.928 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.079 3.482 0.639 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.554 1.547 0.611 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.592 2.334 2.207 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.472 0.809 1.945 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.547 1.566 -0.840 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.544 0.830 0.437 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.043 2.369 -0.305 1.00 0.00 H new ATOM 380 N ILE A 29 -2.588 5.764 1.679 1.00 0.00 N ATOM 381 CA ILE A 29 -1.900 6.780 0.893 1.00 0.00 C ATOM 382 C ILE A 29 -1.078 7.703 1.787 1.00 0.00 C ATOM 383 O ILE A 29 0.071 8.020 1.479 1.00 0.00 O ATOM 384 CB ILE A 29 -2.892 7.627 0.075 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.717 6.732 -0.852 1.00 0.00 C ATOM 386 CG2 ILE A 29 -2.150 8.687 -0.726 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.962 7.403 -1.390 1.00 0.00 C ATOM 0 H ILE A 29 -3.602 5.758 1.566 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.235 6.253 0.209 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.571 8.130 0.764 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.094 6.417 -1.689 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.005 5.830 -0.312 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.865 9.277 -1.299 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.603 9.340 -0.046 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.450 8.204 -1.408 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.497 6.710 -2.039 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.606 7.694 -0.560 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.681 8.289 -1.959 1.00 0.00 H new ATOM 399 N ILE A 30 -1.674 8.128 2.896 1.00 0.00 N ATOM 400 CA ILE A 30 -0.996 9.012 3.836 1.00 0.00 C ATOM 401 C ILE A 30 0.125 8.281 4.567 1.00 0.00 C ATOM 402 O ILE A 30 1.135 8.880 4.935 1.00 0.00 O ATOM 403 CB ILE A 30 -1.977 9.591 4.872 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.093 10.369 4.170 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.240 10.485 5.858 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.279 10.661 5.063 1.00 0.00 C ATOM 0 H ILE A 30 -2.625 7.875 3.165 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.573 9.829 3.252 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.427 8.767 5.426 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.689 11.310 3.796 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.432 9.801 3.304 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -1.947 10.887 6.584 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.478 9.904 6.377 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.766 11.306 5.320 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.031 11.214 4.500 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.708 9.723 5.417 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -3.954 11.256 5.917 1.00 0.00 H new ATOM 418 N HIS A 31 -0.061 6.981 4.774 1.00 0.00 N ATOM 419 CA HIS A 31 0.936 6.166 5.460 1.00 0.00 C ATOM 420 C HIS A 31 2.163 5.953 4.578 1.00 0.00 C ATOM 421 O HIS A 31 3.293 6.190 5.005 1.00 0.00 O ATOM 422 CB HIS A 31 0.337 4.815 5.855 1.00 0.00 C ATOM 423 CG HIS A 31 1.351 3.718 5.958 1.00 0.00 C ATOM 424 ND1 HIS A 31 1.878 3.290 7.158 1.00 0.00 N ATOM 425 CD2 HIS A 31 1.934 2.958 5.001 1.00 0.00 C ATOM 426 CE1 HIS A 31 2.742 2.316 6.935 1.00 0.00 C ATOM 427 NE2 HIS A 31 2.794 2.095 5.634 1.00 0.00 N ATOM 0 H HIS A 31 -0.892 6.470 4.477 1.00 0.00 H new ATOM 0 HA HIS A 31 1.245 6.696 6.361 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.173 4.919 6.813 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.418 4.533 5.121 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.756 3.019 3.938 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.309 1.790 7.688 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.378 1.397 5.174 1.00 0.00 H new ATOM 435 N GLN A 32 1.933 5.505 3.349 1.00 0.00 N ATOM 436 CA GLN A 32 3.020 5.259 2.409 1.00 0.00 C ATOM 437 C GLN A 32 4.049 6.384 2.461 1.00 0.00 C ATOM 438 O GLN A 32 5.212 6.192 2.107 1.00 0.00 O ATOM 439 CB GLN A 32 2.472 5.119 0.988 1.00 0.00 C ATOM 440 CG GLN A 32 1.723 3.818 0.750 1.00 0.00 C ATOM 441 CD GLN A 32 1.555 3.501 -0.723 1.00 0.00 C ATOM 442 OE1 GLN A 32 2.536 3.364 -1.455 1.00 0.00 O ATOM 443 NE2 GLN A 32 0.309 3.383 -1.165 1.00 0.00 N ATOM 0 H GLN A 32 1.003 5.305 2.980 1.00 0.00 H new ATOM 0 HA GLN A 32 3.510 4.328 2.695 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.805 5.956 0.781 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.298 5.187 0.280 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.258 3.001 1.234 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.741 3.878 1.219 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.474 3.505 -0.522 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.134 3.171 -2.147 1.00 0.00 H new ATOM 452 N LYS A 33 3.613 7.557 2.906 1.00 0.00 N ATOM 453 CA LYS A 33 4.496 8.714 3.006 1.00 0.00 C ATOM 454 C LYS A 33 5.697 8.406 3.895 1.00 0.00 C ATOM 455 O LYS A 33 6.833 8.733 3.553 1.00 0.00 O ATOM 456 CB LYS A 33 3.731 9.918 3.562 1.00 0.00 C ATOM 457 CG LYS A 33 2.606 10.393 2.660 1.00 0.00 C ATOM 458 CD LYS A 33 2.367 11.886 2.805 1.00 0.00 C ATOM 459 CE LYS A 33 1.521 12.429 1.664 1.00 0.00 C ATOM 460 NZ LYS A 33 1.706 13.896 1.485 1.00 0.00 N ATOM 0 H LYS A 33 2.653 7.732 3.203 1.00 0.00 H new ATOM 0 HA LYS A 33 4.858 8.952 2.006 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.318 9.657 4.537 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.429 10.740 3.721 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.848 10.162 1.623 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.691 9.852 2.902 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.870 12.085 3.754 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.324 12.408 2.830 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.784 11.914 0.740 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.470 12.217 1.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.112 14.227 0.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.431 14.390 2.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.704 14.097 1.274 1.00 0.00 H new ATOM 474 N ILE A 34 5.437 7.775 5.035 1.00 0.00 N ATOM 475 CA ILE A 34 6.498 7.422 5.970 1.00 0.00 C ATOM 476 C ILE A 34 7.670 6.765 5.250 1.00 0.00 C ATOM 477 O ILE A 34 8.792 6.745 5.756 1.00 0.00 O ATOM 478 CB ILE A 34 5.986 6.471 7.068 1.00 0.00 C ATOM 479 CG1 ILE A 34 5.804 5.059 6.507 1.00 0.00 C ATOM 480 CG2 ILE A 34 4.679 6.988 7.650 1.00 0.00 C ATOM 481 CD1 ILE A 34 5.485 4.025 7.564 1.00 0.00 C ATOM 0 H ILE A 34 4.502 7.498 5.333 1.00 0.00 H new ATOM 0 HA ILE A 34 6.834 8.351 6.432 1.00 0.00 H new ATOM 0 HB ILE A 34 6.726 6.431 7.867 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.003 5.071 5.768 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.714 4.764 5.985 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.330 6.305 8.425 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.839 7.976 8.082 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.930 7.054 6.861 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.369 3.048 7.094 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.297 3.985 8.290 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.559 4.296 8.070 1.00 0.00 H new ATOM 493 N HIS A 35 7.402 6.228 4.063 1.00 0.00 N ATOM 494 CA HIS A 35 8.436 5.571 3.271 1.00 0.00 C ATOM 495 C HIS A 35 9.130 6.569 2.350 1.00 0.00 C ATOM 496 O HIS A 35 10.335 6.477 2.112 1.00 0.00 O ATOM 497 CB HIS A 35 7.830 4.435 2.446 1.00 0.00 C ATOM 498 CG HIS A 35 7.174 3.375 3.278 1.00 0.00 C ATOM 499 ND1 HIS A 35 7.800 2.755 4.338 1.00 0.00 N ATOM 500 CD2 HIS A 35 5.938 2.829 3.200 1.00 0.00 C ATOM 501 CE1 HIS A 35 6.979 1.872 4.876 1.00 0.00 C ATOM 502 NE2 HIS A 35 5.842 1.897 4.204 1.00 0.00 N ATOM 0 H HIS A 35 6.479 6.235 3.629 1.00 0.00 H new ATOM 0 HA HIS A 35 9.177 5.158 3.956 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.096 4.850 1.756 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.613 3.978 1.841 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.749 2.948 4.657 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.171 3.079 2.482 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.199 1.237 5.722 1.00 0.00 H new