USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 155 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 -135:sc= -0.292 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.293 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.83 K(o=-5.6,f=-9.2) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.22 K(o=-5.6,f=-9.6) USER MOD Single : A 14 LYS NZ :NH3+ -117:sc= 0 (180deg=-0.196) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.94 X(o=-0.94,f=-1.3) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 60:sc= 0.167 USER MOD Single : A 29 THR OG1 : rot -31:sc= 0.414 USER MOD Single : A 30 GLN : amide:sc= -0.84 K(o=-0.84,f=-2.3) USER MOD Single : A 32 GLN : amide:sc= -0.137 K(o=-0.14,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -1.117 -5.644 -3.624 1.00 0.00 N ATOM 160 CA LYS A 14 -0.574 -5.441 -2.286 1.00 0.00 C ATOM 161 C LYS A 14 0.642 -4.521 -2.326 1.00 0.00 C ATOM 162 O LYS A 14 1.304 -4.394 -3.357 1.00 0.00 O ATOM 163 CB LYS A 14 -0.190 -6.783 -1.659 1.00 0.00 C ATOM 164 CG LYS A 14 -0.104 -6.744 -0.143 1.00 0.00 C ATOM 165 CD LYS A 14 -0.123 -8.142 0.453 1.00 0.00 C ATOM 166 CE LYS A 14 1.281 -8.715 0.574 1.00 0.00 C ATOM 167 NZ LYS A 14 1.689 -9.449 -0.655 1.00 0.00 N ATOM 0 HA LYS A 14 -1.345 -4.970 -1.677 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.922 -7.535 -1.954 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.772 -7.100 -2.061 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.810 -6.232 0.157 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.938 -6.166 0.255 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.591 -8.113 1.437 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.732 -8.796 -0.171 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.987 -7.907 0.766 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.326 -9.388 1.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.848 -10.451 -0.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.938 -9.373 -1.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.567 -9.037 -1.030 1.00 0.00 H new ATOM 181 N CYS A 15 0.932 -3.881 -1.198 1.00 0.00 N ATOM 182 CA CYS A 15 2.069 -2.974 -1.104 1.00 0.00 C ATOM 183 C CYS A 15 3.338 -3.633 -1.638 1.00 0.00 C ATOM 184 O CYS A 15 3.895 -4.531 -1.007 1.00 0.00 O ATOM 185 CB CYS A 15 2.281 -2.537 0.347 1.00 0.00 C ATOM 186 SG CYS A 15 3.734 -1.468 0.597 1.00 0.00 S ATOM 0 H CYS A 15 0.395 -3.974 -0.336 1.00 0.00 H new ATOM 0 HA CYS A 15 1.852 -2.097 -1.714 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.391 -2.009 0.690 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.385 -3.425 0.971 1.00 0.00 H new ATOM 0 HG CYS A 15 4.390 -1.866 1.646 1.00 0.00 H new ATOM 191 N MET A 16 3.787 -3.181 -2.804 1.00 0.00 N ATOM 192 CA MET A 16 4.990 -3.726 -3.422 1.00 0.00 C ATOM 193 C MET A 16 6.229 -2.961 -2.968 1.00 0.00 C ATOM 194 O MET A 16 7.326 -3.177 -3.482 1.00 0.00 O ATOM 195 CB MET A 16 4.875 -3.675 -4.946 1.00 0.00 C ATOM 196 CG MET A 16 5.854 -4.591 -5.661 1.00 0.00 C ATOM 197 SD MET A 16 5.249 -6.284 -5.798 1.00 0.00 S ATOM 198 CE MET A 16 6.755 -7.207 -5.498 1.00 0.00 C ATOM 0 H MET A 16 3.336 -2.439 -3.340 1.00 0.00 H new ATOM 0 HA MET A 16 5.091 -4.765 -3.107 1.00 0.00 H new ATOM 0 HB2 MET A 16 3.860 -3.946 -5.235 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.039 -2.650 -5.280 1.00 0.00 H new ATOM 0 HG2 MET A 16 6.051 -4.198 -6.658 1.00 0.00 H new ATOM 0 HG3 MET A 16 6.803 -4.591 -5.125 1.00 0.00 H new ATOM 0 HE1 MET A 16 6.544 -8.275 -5.550 1.00 0.00 H new ATOM 0 HE2 MET A 16 7.497 -6.947 -6.253 1.00 0.00 H new ATOM 0 HE3 MET A 16 7.142 -6.961 -4.509 1.00 0.00 H new ATOM 208 N GLU A 17 6.046 -2.065 -2.003 1.00 0.00 N ATOM 209 CA GLU A 17 7.150 -1.267 -1.482 1.00 0.00 C ATOM 210 C GLU A 17 7.881 -2.011 -0.368 1.00 0.00 C ATOM 211 O GLU A 17 9.105 -2.143 -0.393 1.00 0.00 O ATOM 212 CB GLU A 17 6.635 0.076 -0.961 1.00 0.00 C ATOM 213 CG GLU A 17 7.700 0.906 -0.264 1.00 0.00 C ATOM 214 CD GLU A 17 8.547 1.705 -1.236 1.00 0.00 C ATOM 215 OE1 GLU A 17 8.098 2.791 -1.659 1.00 0.00 O ATOM 216 OE2 GLU A 17 9.657 1.245 -1.574 1.00 0.00 O ATOM 0 H GLU A 17 5.144 -1.874 -1.566 1.00 0.00 H new ATOM 0 HA GLU A 17 7.852 -1.088 -2.297 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.228 0.648 -1.795 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.814 -0.104 -0.267 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.221 1.587 0.440 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.345 0.248 0.318 1.00 0.00 H new ATOM 223 N CYS A 18 7.121 -2.495 0.610 1.00 0.00 N ATOM 224 CA CYS A 18 7.695 -3.224 1.734 1.00 0.00 C ATOM 225 C CYS A 18 7.067 -4.609 1.861 1.00 0.00 C ATOM 226 O CYS A 18 7.760 -5.598 2.096 1.00 0.00 O ATOM 227 CB CYS A 18 7.494 -2.441 3.033 1.00 0.00 C ATOM 228 SG CYS A 18 5.767 -2.386 3.609 1.00 0.00 S ATOM 0 H CYS A 18 6.107 -2.395 0.646 1.00 0.00 H new ATOM 0 HA CYS A 18 8.763 -3.343 1.550 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.112 -2.887 3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.850 -1.421 2.889 1.00 0.00 H new ATOM 0 HG CYS A 18 5.699 -1.704 4.713 1.00 0.00 H new ATOM 233 N GLY A 19 5.748 -4.672 1.702 1.00 0.00 N ATOM 234 CA GLY A 19 5.048 -5.940 1.802 1.00 0.00 C ATOM 235 C GLY A 19 4.136 -6.005 3.011 1.00 0.00 C ATOM 236 O GLY A 19 4.245 -6.916 3.832 1.00 0.00 O ATOM 0 H GLY A 19 5.152 -3.868 1.506 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.460 -6.099 0.898 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.776 -6.750 1.856 1.00 0.00 H new ATOM 240 N LYS A 20 3.235 -5.035 3.123 1.00 0.00 N ATOM 241 CA LYS A 20 2.300 -4.985 4.241 1.00 0.00 C ATOM 242 C LYS A 20 0.869 -5.210 3.763 1.00 0.00 C ATOM 243 O LYS A 20 0.384 -4.510 2.875 1.00 0.00 O ATOM 244 CB LYS A 20 2.403 -3.637 4.958 1.00 0.00 C ATOM 245 CG LYS A 20 2.078 -3.710 6.440 1.00 0.00 C ATOM 246 CD LYS A 20 0.587 -3.877 6.676 1.00 0.00 C ATOM 247 CE LYS A 20 0.299 -4.404 8.073 1.00 0.00 C ATOM 248 NZ LYS A 20 0.321 -5.892 8.120 1.00 0.00 N ATOM 0 H LYS A 20 3.132 -4.273 2.453 1.00 0.00 H new ATOM 0 HA LYS A 20 2.562 -5.781 4.938 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.413 -3.246 4.835 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.726 -2.928 4.481 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.614 -4.545 6.890 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.426 -2.803 6.935 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.086 -2.919 6.537 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.175 -4.562 5.935 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.037 -4.008 8.770 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.676 -4.045 8.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.120 -6.212 9.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.401 -6.270 7.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.259 -6.235 7.830 1.00 0.00 H new ATOM 262 N ALA A 21 0.199 -6.190 4.360 1.00 0.00 N ATOM 263 CA ALA A 21 -1.178 -6.505 3.997 1.00 0.00 C ATOM 264 C ALA A 21 -2.159 -5.593 4.725 1.00 0.00 C ATOM 265 O ALA A 21 -1.929 -5.204 5.870 1.00 0.00 O ATOM 266 CB ALA A 21 -1.484 -7.964 4.304 1.00 0.00 C ATOM 0 H ALA A 21 0.587 -6.779 5.097 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.293 -6.338 2.926 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.515 -8.185 4.028 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.811 -8.605 3.735 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.346 -8.148 5.369 1.00 0.00 H new ATOM 272 N PHE A 22 -3.254 -5.254 4.053 1.00 0.00 N ATOM 273 CA PHE A 22 -4.271 -4.385 4.635 1.00 0.00 C ATOM 274 C PHE A 22 -5.659 -5.002 4.495 1.00 0.00 C ATOM 275 O PHE A 22 -5.819 -6.072 3.909 1.00 0.00 O ATOM 276 CB PHE A 22 -4.241 -3.010 3.965 1.00 0.00 C ATOM 277 CG PHE A 22 -2.865 -2.573 3.553 1.00 0.00 C ATOM 278 CD1 PHE A 22 -1.930 -2.196 4.504 1.00 0.00 C ATOM 279 CD2 PHE A 22 -2.505 -2.539 2.215 1.00 0.00 C ATOM 280 CE1 PHE A 22 -0.662 -1.793 4.127 1.00 0.00 C ATOM 281 CE2 PHE A 22 -1.239 -2.137 1.833 1.00 0.00 C ATOM 282 CZ PHE A 22 -0.316 -1.765 2.791 1.00 0.00 C ATOM 0 H PHE A 22 -3.460 -5.568 3.105 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.050 -4.269 5.696 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.886 -3.029 3.086 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.658 -2.272 4.650 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.195 -2.217 5.551 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.222 -2.830 1.462 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.057 -1.500 4.878 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.972 -2.114 0.787 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.675 -1.453 2.495 1.00 0.00 H new ATOM 292 N GLY A 23 -6.662 -4.318 5.038 1.00 0.00 N ATOM 293 CA GLY A 23 -8.024 -4.814 4.964 1.00 0.00 C ATOM 294 C GLY A 23 -8.869 -4.041 3.971 1.00 0.00 C ATOM 295 O GLY A 23 -9.635 -4.629 3.208 1.00 0.00 O ATOM 0 H GLY A 23 -6.555 -3.430 5.528 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.009 -5.867 4.682 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.483 -4.755 5.951 1.00 0.00 H new ATOM 299 N ASP A 24 -8.731 -2.720 3.981 1.00 0.00 N ATOM 300 CA ASP A 24 -9.489 -1.865 3.075 1.00 0.00 C ATOM 301 C ASP A 24 -8.684 -0.625 2.698 1.00 0.00 C ATOM 302 O ASP A 24 -7.789 -0.207 3.432 1.00 0.00 O ATOM 303 CB ASP A 24 -10.814 -1.453 3.717 1.00 0.00 C ATOM 304 CG ASP A 24 -11.693 -0.658 2.772 1.00 0.00 C ATOM 305 OD1 ASP A 24 -11.749 -1.012 1.576 1.00 0.00 O ATOM 306 OD2 ASP A 24 -12.325 0.318 3.227 1.00 0.00 O ATOM 0 H ASP A 24 -8.101 -2.218 4.607 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.696 -2.432 2.167 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.349 -2.345 4.043 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -10.613 -0.859 4.608 1.00 0.00 H new ATOM 311 N ASN A 25 -9.009 -0.042 1.549 1.00 0.00 N ATOM 312 CA ASN A 25 -8.315 1.150 1.073 1.00 0.00 C ATOM 313 C ASN A 25 -7.969 2.077 2.234 1.00 0.00 C ATOM 314 O ASN A 25 -6.849 2.580 2.328 1.00 0.00 O ATOM 315 CB ASN A 25 -9.178 1.894 0.051 1.00 0.00 C ATOM 316 CG ASN A 25 -10.261 2.728 0.707 1.00 0.00 C ATOM 317 OD1 ASN A 25 -11.285 2.203 1.145 1.00 0.00 O ATOM 318 ND2 ASN A 25 -10.039 4.035 0.779 1.00 0.00 N ATOM 0 H ASN A 25 -9.748 -0.375 0.930 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.388 0.834 0.594 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.543 2.540 -0.555 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.638 1.173 -0.625 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -10.732 4.647 1.211 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.176 4.427 0.403 1.00 0.00 H new ATOM 325 N SER A 26 -8.937 2.298 3.117 1.00 0.00 N ATOM 326 CA SER A 26 -8.736 3.167 4.271 1.00 0.00 C ATOM 327 C SER A 26 -7.330 3.000 4.838 1.00 0.00 C ATOM 328 O SER A 26 -6.585 3.971 4.974 1.00 0.00 O ATOM 329 CB SER A 26 -9.774 2.863 5.352 1.00 0.00 C ATOM 330 OG SER A 26 -9.884 3.936 6.271 1.00 0.00 O ATOM 0 H SER A 26 -9.869 1.887 3.056 1.00 0.00 H new ATOM 0 HA SER A 26 -8.856 4.199 3.943 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.743 2.677 4.888 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.495 1.953 5.883 1.00 0.00 H new ATOM 0 HG SER A 26 -10.555 3.717 6.951 1.00 0.00 H new ATOM 336 N SER A 27 -6.974 1.763 5.167 1.00 0.00 N ATOM 337 CA SER A 27 -5.659 1.467 5.723 1.00 0.00 C ATOM 338 C SER A 27 -4.567 1.679 4.679 1.00 0.00 C ATOM 339 O SER A 27 -3.573 2.360 4.933 1.00 0.00 O ATOM 340 CB SER A 27 -5.613 0.029 6.242 1.00 0.00 C ATOM 341 OG SER A 27 -6.700 -0.235 7.112 1.00 0.00 O ATOM 0 H SER A 27 -7.578 0.949 5.058 1.00 0.00 H new ATOM 0 HA SER A 27 -5.481 2.151 6.553 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.639 -0.665 5.402 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.673 -0.141 6.767 1.00 0.00 H new ATOM 0 HG SER A 27 -6.648 -1.161 7.428 1.00 0.00 H new ATOM 347 N CYS A 28 -4.760 1.091 3.504 1.00 0.00 N ATOM 348 CA CYS A 28 -3.792 1.213 2.419 1.00 0.00 C ATOM 349 C CYS A 28 -3.354 2.663 2.243 1.00 0.00 C ATOM 350 O CYS A 28 -2.177 2.991 2.394 1.00 0.00 O ATOM 351 CB CYS A 28 -4.388 0.685 1.114 1.00 0.00 C ATOM 352 SG CYS A 28 -3.169 0.389 -0.188 1.00 0.00 S ATOM 0 H CYS A 28 -5.578 0.525 3.278 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.917 0.617 2.677 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.918 -0.245 1.319 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.127 1.399 0.750 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.303 -0.490 0.220 1.00 0.00 H new ATOM 358 N THR A 29 -4.309 3.530 1.920 1.00 0.00 N ATOM 359 CA THR A 29 -4.022 4.944 1.720 1.00 0.00 C ATOM 360 C THR A 29 -3.078 5.471 2.795 1.00 0.00 C ATOM 361 O THR A 29 -2.104 6.160 2.494 1.00 0.00 O ATOM 362 CB THR A 29 -5.312 5.786 1.727 1.00 0.00 C ATOM 363 OG1 THR A 29 -6.005 5.608 2.968 1.00 0.00 O ATOM 364 CG2 THR A 29 -6.221 5.394 0.572 1.00 0.00 C ATOM 0 H THR A 29 -5.289 3.277 1.791 1.00 0.00 H new ATOM 0 HA THR A 29 -3.544 5.034 0.745 1.00 0.00 H new ATOM 0 HB THR A 29 -5.037 6.834 1.611 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.836 4.706 3.311 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.125 6.002 0.598 1.00 0.00 H new ATOM 0 HG22 THR A 29 -5.701 5.557 -0.372 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.489 4.341 0.661 1.00 0.00 H new ATOM 372 N GLN A 30 -3.374 5.143 4.048 1.00 0.00 N ATOM 373 CA GLN A 30 -2.551 5.584 5.168 1.00 0.00 C ATOM 374 C GLN A 30 -1.153 4.981 5.086 1.00 0.00 C ATOM 375 O GLN A 30 -0.153 5.698 5.125 1.00 0.00 O ATOM 376 CB GLN A 30 -3.209 5.200 6.494 1.00 0.00 C ATOM 377 CG GLN A 30 -4.514 5.933 6.761 1.00 0.00 C ATOM 378 CD GLN A 30 -4.395 7.430 6.558 1.00 0.00 C ATOM 379 OE1 GLN A 30 -3.351 8.024 6.830 1.00 0.00 O ATOM 380 NE2 GLN A 30 -5.466 8.050 6.076 1.00 0.00 N ATOM 0 H GLN A 30 -4.177 4.573 4.313 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.462 6.669 5.116 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.397 4.126 6.499 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.514 5.405 7.308 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.288 5.541 6.101 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.836 5.733 7.783 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.311 7.519 5.864 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.444 9.057 5.917 1.00 0.00 H new ATOM 389 N HIS A 31 -1.090 3.658 4.973 1.00 0.00 N ATOM 390 CA HIS A 31 0.186 2.958 4.886 1.00 0.00 C ATOM 391 C HIS A 31 1.152 3.701 3.968 1.00 0.00 C ATOM 392 O HIS A 31 2.363 3.691 4.187 1.00 0.00 O ATOM 393 CB HIS A 31 -0.024 1.531 4.376 1.00 0.00 C ATOM 394 CG HIS A 31 1.215 0.692 4.418 1.00 0.00 C ATOM 395 ND1 HIS A 31 1.644 0.039 5.554 1.00 0.00 N ATOM 396 CD2 HIS A 31 2.119 0.398 3.454 1.00 0.00 C ATOM 397 CE1 HIS A 31 2.759 -0.618 5.288 1.00 0.00 C ATOM 398 NE2 HIS A 31 3.068 -0.417 4.019 1.00 0.00 N ATOM 0 H HIS A 31 -1.908 3.049 4.940 1.00 0.00 H new ATOM 0 HA HIS A 31 0.619 2.919 5.885 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.799 1.051 4.974 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.391 1.571 3.351 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.097 0.741 2.430 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.322 -1.217 5.988 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.880 -0.804 3.538 1.00 0.00 H new ATOM 406 N GLN A 32 0.608 4.343 2.939 1.00 0.00 N ATOM 407 CA GLN A 32 1.422 5.090 1.988 1.00 0.00 C ATOM 408 C GLN A 32 2.005 6.342 2.635 1.00 0.00 C ATOM 409 O GLN A 32 3.155 6.704 2.383 1.00 0.00 O ATOM 410 CB GLN A 32 0.589 5.475 0.764 1.00 0.00 C ATOM 411 CG GLN A 32 1.415 6.041 -0.380 1.00 0.00 C ATOM 412 CD GLN A 32 0.785 5.787 -1.736 1.00 0.00 C ATOM 413 OE1 GLN A 32 0.067 4.805 -1.925 1.00 0.00 O ATOM 414 NE2 GLN A 32 1.052 6.673 -2.688 1.00 0.00 N ATOM 0 H GLN A 32 -0.393 4.361 2.743 1.00 0.00 H new ATOM 0 HA GLN A 32 2.246 4.450 1.672 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.049 4.596 0.411 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.159 6.211 1.060 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.540 7.114 -0.237 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.411 5.599 -0.358 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.653 7.472 -2.487 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.656 6.554 -3.621 1.00 0.00 H new ATOM 423 N ARG A 33 1.206 6.998 3.470 1.00 0.00 N ATOM 424 CA ARG A 33 1.643 8.210 4.152 1.00 0.00 C ATOM 425 C ARG A 33 3.090 8.079 4.620 1.00 0.00 C ATOM 426 O ARG A 33 3.969 8.811 4.164 1.00 0.00 O ATOM 427 CB ARG A 33 0.734 8.504 5.347 1.00 0.00 C ATOM 428 CG ARG A 33 -0.704 8.807 4.958 1.00 0.00 C ATOM 429 CD ARG A 33 -0.824 10.165 4.285 1.00 0.00 C ATOM 430 NE ARG A 33 -2.143 10.366 3.691 1.00 0.00 N ATOM 431 CZ ARG A 33 -2.431 11.364 2.862 1.00 0.00 C ATOM 432 NH1 ARG A 33 -1.498 12.246 2.531 1.00 0.00 N ATOM 433 NH2 ARG A 33 -3.655 11.480 2.362 1.00 0.00 N ATOM 0 H ARG A 33 0.253 6.710 3.690 1.00 0.00 H new ATOM 0 HA ARG A 33 1.581 9.037 3.445 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.746 7.648 6.022 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.138 9.352 5.900 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.071 8.032 4.285 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.335 8.783 5.846 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.632 10.950 5.016 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.061 10.255 3.512 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.883 9.705 3.925 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.556 12.160 2.913 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.722 13.011 1.894 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.375 10.803 2.614 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.876 12.246 1.726 1.00 0.00 H new ATOM 447 N LEU A 34 3.329 7.143 5.531 1.00 0.00 N ATOM 448 CA LEU A 34 4.669 6.916 6.061 1.00 0.00 C ATOM 449 C LEU A 34 5.655 6.612 4.938 1.00 0.00 C ATOM 450 O LEU A 34 6.803 7.057 4.967 1.00 0.00 O ATOM 451 CB LEU A 34 4.652 5.763 7.066 1.00 0.00 C ATOM 452 CG LEU A 34 4.730 4.355 6.474 1.00 0.00 C ATOM 453 CD1 LEU A 34 6.179 3.938 6.278 1.00 0.00 C ATOM 454 CD2 LEU A 34 4.003 3.360 7.367 1.00 0.00 C ATOM 0 H LEU A 34 2.613 6.529 5.918 1.00 0.00 H new ATOM 0 HA LEU A 34 4.992 7.826 6.566 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.488 5.894 7.753 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.740 5.837 7.658 1.00 0.00 H new ATOM 0 HG LEU A 34 4.241 4.364 5.500 1.00 0.00 H new ATOM 0 HD11 LEU A 34 6.215 2.934 5.856 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.669 4.635 5.598 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.693 3.946 7.239 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.069 2.363 6.930 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.463 3.354 8.355 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.956 3.649 7.456 1.00 0.00 H new ATOM 466 N HIS A 35 5.199 5.853 3.946 1.00 0.00 N ATOM 467 CA HIS A 35 6.040 5.492 2.811 1.00 0.00 C ATOM 468 C HIS A 35 6.524 6.738 2.075 1.00 0.00 C ATOM 469 O HIS A 35 7.680 6.817 1.658 1.00 0.00 O ATOM 470 CB HIS A 35 5.273 4.583 1.849 1.00 0.00 C ATOM 471 CG HIS A 35 5.423 3.125 2.156 1.00 0.00 C ATOM 472 ND1 HIS A 35 6.536 2.596 2.774 1.00 0.00 N ATOM 473 CD2 HIS A 35 4.590 2.083 1.928 1.00 0.00 C ATOM 474 CE1 HIS A 35 6.382 1.291 2.911 1.00 0.00 C ATOM 475 NE2 HIS A 35 5.209 0.954 2.406 1.00 0.00 N ATOM 0 H HIS A 35 4.252 5.476 3.906 1.00 0.00 H new ATOM 0 HA HIS A 35 6.909 4.955 3.191 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.216 4.845 1.879 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.619 4.769 0.832 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.351 3.129 3.078 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.619 2.130 1.458 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.094 0.615 3.360 1.00 0.00 H new