USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 181 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 53:sc= -0.303 USER MOD Set 1.2: A 18 CYS SG : rot -37:sc= -0.0451 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.0832 K(o=-2.5,f=-8.2) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.1! K(o=-2.5!,f=-7.5) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0408 X(o=-0.041,f=-0.38) USER MOD Single : A 25 ASN :FLIP amide:sc= 1.47 F(o=-0.29,f=1.5) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.244 F(o=-1.7,f=-0.24) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0761 USER MOD Single : A 30 ASN : amide:sc= -2.4! C(o=-2.4!,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -3.006 -3.401 -2.825 1.00 0.00 N ATOM 136 CA TYR A 13 -1.727 -2.847 -2.398 1.00 0.00 C ATOM 137 C TYR A 13 -0.705 -3.954 -2.160 1.00 0.00 C ATOM 138 O TYR A 13 -0.799 -4.704 -1.188 1.00 0.00 O ATOM 139 CB TYR A 13 -1.905 -2.020 -1.124 1.00 0.00 C ATOM 140 CG TYR A 13 -2.955 -0.939 -1.245 1.00 0.00 C ATOM 141 CD1 TYR A 13 -2.698 0.231 -1.950 1.00 0.00 C ATOM 142 CD2 TYR A 13 -4.205 -1.088 -0.657 1.00 0.00 C ATOM 143 CE1 TYR A 13 -3.654 1.221 -2.063 1.00 0.00 C ATOM 144 CE2 TYR A 13 -5.168 -0.103 -0.766 1.00 0.00 C ATOM 145 CZ TYR A 13 -4.888 1.050 -1.469 1.00 0.00 C ATOM 146 OH TYR A 13 -5.843 2.033 -1.580 1.00 0.00 O ATOM 0 HA TYR A 13 -1.357 -2.201 -3.194 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.174 -2.685 -0.304 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.952 -1.561 -0.863 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.734 0.368 -2.417 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.428 -1.989 -0.105 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.437 2.125 -2.613 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.135 -0.235 -0.303 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.655 1.755 -1.106 1.00 0.00 H new ATOM 156 N LYS A 14 0.273 -4.051 -3.055 1.00 0.00 N ATOM 157 CA LYS A 14 1.315 -5.064 -2.944 1.00 0.00 C ATOM 158 C LYS A 14 2.661 -4.513 -3.405 1.00 0.00 C ATOM 159 O LYS A 14 2.759 -3.893 -4.464 1.00 0.00 O ATOM 160 CB LYS A 14 0.946 -6.297 -3.773 1.00 0.00 C ATOM 161 CG LYS A 14 2.070 -7.312 -3.886 1.00 0.00 C ATOM 162 CD LYS A 14 2.022 -8.326 -2.755 1.00 0.00 C ATOM 163 CE LYS A 14 3.111 -9.378 -2.903 1.00 0.00 C ATOM 164 NZ LYS A 14 2.901 -10.527 -1.980 1.00 0.00 N ATOM 0 H LYS A 14 0.365 -3.439 -3.866 1.00 0.00 H new ATOM 0 HA LYS A 14 1.399 -5.350 -1.896 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.077 -6.778 -3.325 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.654 -5.978 -4.773 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.999 -7.829 -4.843 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.030 -6.796 -3.873 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.137 -7.813 -1.800 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.046 -8.811 -2.741 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.131 -9.738 -3.932 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.083 -8.925 -2.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.664 -11.222 -2.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.907 -10.188 -0.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.985 -10.975 -2.186 1.00 0.00 H new ATOM 178 N CYS A 15 3.695 -4.745 -2.604 1.00 0.00 N ATOM 179 CA CYS A 15 5.036 -4.273 -2.930 1.00 0.00 C ATOM 180 C CYS A 15 5.661 -5.127 -4.028 1.00 0.00 C ATOM 181 O CYS A 15 5.338 -6.306 -4.171 1.00 0.00 O ATOM 182 CB CYS A 15 5.923 -4.295 -1.684 1.00 0.00 C ATOM 183 SG CYS A 15 7.595 -3.623 -1.950 1.00 0.00 S ATOM 0 H CYS A 15 3.630 -5.257 -1.724 1.00 0.00 H new ATOM 0 HA CYS A 15 4.956 -3.248 -3.293 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.435 -3.724 -0.894 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.008 -5.322 -1.330 1.00 0.00 H new ATOM 0 HG CYS A 15 7.508 -2.436 -2.474 1.00 0.00 H new ATOM 188 N ASN A 16 6.558 -4.524 -4.801 1.00 0.00 N ATOM 189 CA ASN A 16 7.229 -5.229 -5.887 1.00 0.00 C ATOM 190 C ASN A 16 8.688 -5.505 -5.537 1.00 0.00 C ATOM 191 O ASN A 16 9.251 -6.523 -5.939 1.00 0.00 O ATOM 192 CB ASN A 16 7.149 -4.413 -7.179 1.00 0.00 C ATOM 193 CG ASN A 16 7.596 -5.206 -8.392 1.00 0.00 C ATOM 194 OD1 ASN A 16 7.052 -6.270 -8.687 1.00 0.00 O ATOM 195 ND2 ASN A 16 8.593 -4.689 -9.102 1.00 0.00 N ATOM 0 H ASN A 16 6.837 -3.549 -4.696 1.00 0.00 H new ATOM 0 HA ASN A 16 6.722 -6.183 -6.035 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.124 -4.073 -7.328 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.769 -3.522 -7.082 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.937 -5.177 -9.929 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.014 -3.804 -8.820 1.00 0.00 H new ATOM 202 N GLU A 17 9.294 -4.592 -4.784 1.00 0.00 N ATOM 203 CA GLU A 17 10.687 -4.738 -4.380 1.00 0.00 C ATOM 204 C GLU A 17 10.925 -6.096 -3.727 1.00 0.00 C ATOM 205 O GLU A 17 11.858 -6.816 -4.085 1.00 0.00 O ATOM 206 CB GLU A 17 11.081 -3.619 -3.413 1.00 0.00 C ATOM 207 CG GLU A 17 11.313 -2.280 -4.094 1.00 0.00 C ATOM 208 CD GLU A 17 12.385 -2.348 -5.164 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.065 -2.763 -6.298 1.00 0.00 O ATOM 210 OE2 GLU A 17 13.543 -1.987 -4.868 1.00 0.00 O ATOM 0 H GLU A 17 8.842 -3.744 -4.442 1.00 0.00 H new ATOM 0 HA GLU A 17 11.306 -4.671 -5.274 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.298 -3.505 -2.664 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.988 -3.910 -2.884 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.380 -1.937 -4.541 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.598 -1.541 -3.346 1.00 0.00 H new ATOM 217 N CYS A 18 10.074 -6.441 -2.766 1.00 0.00 N ATOM 218 CA CYS A 18 10.190 -7.711 -2.060 1.00 0.00 C ATOM 219 C CYS A 18 8.924 -8.546 -2.230 1.00 0.00 C ATOM 220 O CYS A 18 8.989 -9.746 -2.494 1.00 0.00 O ATOM 221 CB CYS A 18 10.460 -7.471 -0.574 1.00 0.00 C ATOM 222 SG CYS A 18 9.169 -6.499 0.268 1.00 0.00 S ATOM 0 H CYS A 18 9.296 -5.858 -2.458 1.00 0.00 H new ATOM 0 HA CYS A 18 11.027 -8.261 -2.490 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.559 -8.434 -0.073 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.415 -6.956 -0.467 1.00 0.00 H new ATOM 0 HG CYS A 18 8.719 -5.584 -0.539 1.00 0.00 H new ATOM 227 N GLY A 19 7.771 -7.900 -2.077 1.00 0.00 N ATOM 228 CA GLY A 19 6.506 -8.598 -2.218 1.00 0.00 C ATOM 229 C GLY A 19 5.774 -8.741 -0.898 1.00 0.00 C ATOM 230 O GLY A 19 5.867 -9.775 -0.237 1.00 0.00 O ATOM 0 H GLY A 19 7.691 -6.907 -1.858 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.874 -8.060 -2.924 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.685 -9.587 -2.640 1.00 0.00 H new ATOM 234 N LYS A 20 5.044 -7.700 -0.512 1.00 0.00 N ATOM 235 CA LYS A 20 4.293 -7.713 0.737 1.00 0.00 C ATOM 236 C LYS A 20 2.938 -7.033 0.564 1.00 0.00 C ATOM 237 O LYS A 20 2.800 -6.092 -0.218 1.00 0.00 O ATOM 238 CB LYS A 20 5.089 -7.015 1.842 1.00 0.00 C ATOM 239 CG LYS A 20 4.639 -7.388 3.244 1.00 0.00 C ATOM 240 CD LYS A 20 5.438 -6.646 4.302 1.00 0.00 C ATOM 241 CE LYS A 20 4.650 -6.497 5.594 1.00 0.00 C ATOM 242 NZ LYS A 20 4.421 -7.810 6.259 1.00 0.00 N ATOM 0 H LYS A 20 4.957 -6.836 -1.047 1.00 0.00 H new ATOM 0 HA LYS A 20 4.125 -8.752 1.020 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.144 -7.263 1.730 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.000 -5.936 1.716 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.580 -7.159 3.360 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.751 -8.462 3.389 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.366 -7.182 4.501 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.713 -5.660 3.927 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.188 -5.835 6.273 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.691 -6.025 5.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.881 -7.666 7.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.886 -8.433 5.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.336 -8.249 6.485 1.00 0.00 H new ATOM 256 N VAL A 21 1.941 -7.514 1.301 1.00 0.00 N ATOM 257 CA VAL A 21 0.599 -6.950 1.231 1.00 0.00 C ATOM 258 C VAL A 21 0.250 -6.200 2.511 1.00 0.00 C ATOM 259 O VAL A 21 0.642 -6.603 3.606 1.00 0.00 O ATOM 260 CB VAL A 21 -0.457 -8.044 0.987 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.840 -7.428 0.835 1.00 0.00 C ATOM 262 CG2 VAL A 21 -0.095 -8.869 -0.239 1.00 0.00 C ATOM 0 H VAL A 21 2.038 -8.293 1.953 1.00 0.00 H new ATOM 0 HA VAL A 21 0.592 -6.254 0.392 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.474 -8.707 1.852 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.573 -8.217 0.663 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.098 -6.885 1.744 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.841 -6.741 -0.011 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.852 -9.637 -0.397 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.049 -8.220 -1.114 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.875 -9.341 -0.086 1.00 0.00 H new ATOM 272 N PHE A 22 -0.489 -5.105 2.367 1.00 0.00 N ATOM 273 CA PHE A 22 -0.891 -4.297 3.512 1.00 0.00 C ATOM 274 C PHE A 22 -2.389 -4.007 3.475 1.00 0.00 C ATOM 275 O PHE A 22 -3.019 -4.066 2.418 1.00 0.00 O ATOM 276 CB PHE A 22 -0.106 -2.984 3.537 1.00 0.00 C ATOM 277 CG PHE A 22 1.383 -3.175 3.501 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.022 -3.526 2.323 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.144 -3.003 4.646 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.392 -3.702 2.287 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.515 -3.178 4.616 1.00 0.00 C ATOM 282 CZ PHE A 22 4.140 -3.529 3.435 1.00 0.00 C ATOM 0 H PHE A 22 -0.822 -4.757 1.468 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.671 -4.861 4.418 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.407 -2.374 2.685 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.371 -2.428 4.436 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.442 -3.664 1.422 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.661 -2.729 5.572 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.878 -3.975 1.362 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.097 -3.040 5.515 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.211 -3.668 3.410 1.00 0.00 H new ATOM 292 N THR A 23 -2.954 -3.693 4.636 1.00 0.00 N ATOM 293 CA THR A 23 -4.377 -3.396 4.738 1.00 0.00 C ATOM 294 C THR A 23 -4.703 -2.047 4.106 1.00 0.00 C ATOM 295 O THR A 23 -5.660 -1.926 3.342 1.00 0.00 O ATOM 296 CB THR A 23 -4.846 -3.389 6.206 1.00 0.00 C ATOM 297 OG1 THR A 23 -4.024 -2.507 6.979 1.00 0.00 O ATOM 298 CG2 THR A 23 -4.792 -4.789 6.797 1.00 0.00 C ATOM 0 H THR A 23 -2.447 -3.638 5.520 1.00 0.00 H new ATOM 0 HA THR A 23 -4.904 -4.184 4.200 1.00 0.00 H new ATOM 0 HB THR A 23 -5.878 -3.040 6.233 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.330 -2.507 7.910 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.127 -4.759 7.834 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.441 -5.451 6.224 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.768 -5.161 6.757 1.00 0.00 H new ATOM 306 N GLN A 24 -3.902 -1.038 4.430 1.00 0.00 N ATOM 307 CA GLN A 24 -4.107 0.302 3.893 1.00 0.00 C ATOM 308 C GLN A 24 -2.995 0.674 2.917 1.00 0.00 C ATOM 309 O GLN A 24 -1.996 -0.034 2.801 1.00 0.00 O ATOM 310 CB GLN A 24 -4.169 1.326 5.028 1.00 0.00 C ATOM 311 CG GLN A 24 -5.343 1.118 5.971 1.00 0.00 C ATOM 312 CD GLN A 24 -6.679 1.393 5.309 1.00 0.00 C ATOM 313 OE1 GLN A 24 -6.831 2.369 4.573 1.00 0.00 O ATOM 314 NE2 GLN A 24 -7.656 0.532 5.567 1.00 0.00 N ATOM 0 H GLN A 24 -3.105 -1.122 5.061 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.055 0.309 3.355 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.242 1.279 5.599 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.230 2.327 4.600 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.329 0.093 6.341 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.229 1.771 6.836 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.486 -0.263 6.183 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.577 0.665 5.149 1.00 0.00 H new ATOM 323 N ASN A 25 -3.177 1.789 2.217 1.00 0.00 N ATOM 324 CA ASN A 25 -2.189 2.254 1.250 1.00 0.00 C ATOM 325 C ASN A 25 -0.987 2.873 1.956 1.00 0.00 C ATOM 326 O ASN A 25 0.161 2.615 1.592 1.00 0.00 O ATOM 327 CB ASN A 25 -2.817 3.274 0.298 1.00 0.00 C ATOM 328 CG ASN A 25 -1.809 3.855 -0.674 1.00 0.00 C ATOM 329 OD1 ASN A 25 -1.305 5.044 -0.363 1.00 0.00 O flip ATOM 330 ND2 ASN A 25 -1.486 3.242 -1.691 1.00 0.00 N flip ATOM 0 H ASN A 25 -3.999 2.387 2.301 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.847 1.394 0.675 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.623 2.798 -0.260 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.265 4.081 0.878 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.899 2.331 -1.890 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.805 3.645 -2.335 1.00 0.00 H new ATOM 337 N SER A 26 -1.258 3.691 2.968 1.00 0.00 N ATOM 338 CA SER A 26 -0.199 4.350 3.723 1.00 0.00 C ATOM 339 C SER A 26 0.838 3.339 4.201 1.00 0.00 C ATOM 340 O SER A 26 2.042 3.555 4.063 1.00 0.00 O ATOM 341 CB SER A 26 -0.788 5.098 4.921 1.00 0.00 C ATOM 342 OG SER A 26 0.116 6.074 5.408 1.00 0.00 O ATOM 0 H SER A 26 -2.202 3.913 3.284 1.00 0.00 H new ATOM 0 HA SER A 26 0.293 5.064 3.063 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.723 5.577 4.631 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.026 4.390 5.715 1.00 0.00 H new ATOM 0 HG SER A 26 -0.285 6.539 6.172 1.00 0.00 H new ATOM 348 N HIS A 27 0.361 2.232 4.763 1.00 0.00 N ATOM 349 CA HIS A 27 1.247 1.186 5.261 1.00 0.00 C ATOM 350 C HIS A 27 2.291 0.813 4.212 1.00 0.00 C ATOM 351 O HIS A 27 3.475 0.675 4.522 1.00 0.00 O ATOM 352 CB HIS A 27 0.438 -0.051 5.654 1.00 0.00 C ATOM 353 CG HIS A 27 -0.506 0.188 6.792 1.00 0.00 C ATOM 354 ND1 HIS A 27 -1.195 1.295 7.154 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 -0.830 -0.782 7.717 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 -1.917 0.977 8.278 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 -1.679 -0.283 8.597 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.633 2.037 4.885 1.00 0.00 H new ATOM 0 HA HIS A 27 1.763 1.569 6.141 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.129 -0.395 4.789 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.125 -0.853 5.924 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.449 -1.792 7.721 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.573 1.647 8.814 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.082 -0.785 9.388 1.00 0.00 H new ATOM 365 N LEU A 28 1.845 0.650 2.972 1.00 0.00 N ATOM 366 CA LEU A 28 2.740 0.293 1.877 1.00 0.00 C ATOM 367 C LEU A 28 3.712 1.429 1.576 1.00 0.00 C ATOM 368 O LEU A 28 4.930 1.252 1.636 1.00 0.00 O ATOM 369 CB LEU A 28 1.934 -0.050 0.623 1.00 0.00 C ATOM 370 CG LEU A 28 2.747 -0.367 -0.632 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.482 -1.689 -0.472 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.845 -0.400 -1.857 1.00 0.00 C ATOM 0 H LEU A 28 0.868 0.759 2.699 1.00 0.00 H new ATOM 0 HA LEU A 28 3.315 -0.582 2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.300 -0.908 0.847 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.272 0.787 0.401 1.00 0.00 H new ATOM 0 HG LEU A 28 3.487 0.421 -0.772 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.055 -1.898 -1.375 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.158 -1.629 0.381 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.760 -2.489 -0.307 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.440 -0.627 -2.741 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.082 -1.167 -1.726 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.365 0.571 -1.982 1.00 0.00 H new ATOM 384 N THR A 29 3.167 2.598 1.253 1.00 0.00 N ATOM 385 CA THR A 29 3.985 3.763 0.943 1.00 0.00 C ATOM 386 C THR A 29 5.140 3.902 1.929 1.00 0.00 C ATOM 387 O THR A 29 6.275 4.168 1.536 1.00 0.00 O ATOM 388 CB THR A 29 3.150 5.057 0.963 1.00 0.00 C ATOM 389 OG1 THR A 29 1.818 4.788 0.511 1.00 0.00 O ATOM 390 CG2 THR A 29 3.784 6.124 0.084 1.00 0.00 C ATOM 0 H THR A 29 2.162 2.762 1.199 1.00 0.00 H new ATOM 0 HA THR A 29 4.383 3.612 -0.060 1.00 0.00 H new ATOM 0 HB THR A 29 3.117 5.426 1.988 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.293 5.615 0.530 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.176 7.028 0.114 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.786 6.348 0.449 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.844 5.761 -0.942 1.00 0.00 H new ATOM 398 N ASN A 30 4.843 3.719 3.211 1.00 0.00 N ATOM 399 CA ASN A 30 5.857 3.823 4.253 1.00 0.00 C ATOM 400 C ASN A 30 6.873 2.690 4.140 1.00 0.00 C ATOM 401 O ASN A 30 8.061 2.878 4.402 1.00 0.00 O ATOM 402 CB ASN A 30 5.202 3.800 5.636 1.00 0.00 C ATOM 403 CG ASN A 30 4.275 4.980 5.856 1.00 0.00 C ATOM 404 OD1 ASN A 30 4.145 5.851 4.996 1.00 0.00 O ATOM 405 ND2 ASN A 30 3.624 5.012 7.013 1.00 0.00 N ATOM 0 H ASN A 30 3.908 3.498 3.553 1.00 0.00 H new ATOM 0 HA ASN A 30 6.380 4.770 4.122 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.640 2.873 5.754 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.977 3.802 6.402 1.00 0.00 H new ATOM 0 HD21 ASN A 30 2.985 5.781 7.218 1.00 0.00 H new ATOM 0 HD22 ASN A 30 3.763 4.268 7.697 1.00 0.00 H new ATOM 412 N HIS A 31 6.396 1.513 3.747 1.00 0.00 N ATOM 413 CA HIS A 31 7.262 0.349 3.598 1.00 0.00 C ATOM 414 C HIS A 31 8.328 0.598 2.535 1.00 0.00 C ATOM 415 O HIS A 31 9.524 0.590 2.828 1.00 0.00 O ATOM 416 CB HIS A 31 6.436 -0.884 3.229 1.00 0.00 C ATOM 417 CG HIS A 31 7.264 -2.045 2.772 1.00 0.00 C ATOM 418 ND1 HIS A 31 7.929 -2.883 3.641 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.532 -2.506 1.528 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.571 -3.809 2.952 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.346 -3.603 1.667 1.00 0.00 N ATOM 0 H HIS A 31 5.415 1.340 3.526 1.00 0.00 H new ATOM 0 HA HIS A 31 7.759 0.172 4.552 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.845 -1.187 4.093 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.733 -0.617 2.440 1.00 0.00 H new ATOM 0 HD1 HIS A 31 7.926 -2.801 4.658 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.173 -2.089 0.599 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.177 -4.600 3.369 1.00 0.00 H new ATOM 429 N TRP A 32 7.887 0.818 1.302 1.00 0.00 N ATOM 430 CA TRP A 32 8.805 1.069 0.196 1.00 0.00 C ATOM 431 C TRP A 32 10.008 1.882 0.660 1.00 0.00 C ATOM 432 O TRP A 32 11.106 1.746 0.119 1.00 0.00 O ATOM 433 CB TRP A 32 8.083 1.803 -0.936 1.00 0.00 C ATOM 434 CG TRP A 32 7.455 0.881 -1.937 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.336 0.118 -1.759 1.00 0.00 C ATOM 436 CD2 TRP A 32 7.912 0.623 -3.269 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.070 -0.598 -2.901 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.021 -0.305 -3.843 1.00 0.00 C ATOM 439 CE3 TRP A 32 8.985 1.088 -4.034 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.173 -0.776 -5.144 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.135 0.619 -5.325 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.233 -0.304 -5.870 1.00 0.00 C ATOM 0 H TRP A 32 6.901 0.828 1.042 1.00 0.00 H new ATOM 0 HA TRP A 32 9.162 0.107 -0.173 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.312 2.444 -0.510 1.00 0.00 H new ATOM 0 HB3 TRP A 32 8.792 2.454 -1.447 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.747 0.083 -0.854 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.290 -1.244 -3.027 1.00 0.00 H new ATOM 0 HE3 TRP A 32 9.684 1.801 -3.624 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.479 -1.488 -5.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 9.962 0.970 -5.924 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.377 -0.650 -6.883 1.00 0.00 H new ATOM 453 N ARG A 33 9.795 2.726 1.664 1.00 0.00 N ATOM 454 CA ARG A 33 10.863 3.562 2.200 1.00 0.00 C ATOM 455 C ARG A 33 12.133 2.745 2.420 1.00 0.00 C ATOM 456 O ARG A 33 13.206 3.106 1.936 1.00 0.00 O ATOM 457 CB ARG A 33 10.424 4.206 3.515 1.00 0.00 C ATOM 458 CG ARG A 33 9.209 5.110 3.376 1.00 0.00 C ATOM 459 CD ARG A 33 8.806 5.712 4.712 1.00 0.00 C ATOM 460 NE ARG A 33 7.648 6.594 4.589 1.00 0.00 N ATOM 461 CZ ARG A 33 6.841 6.893 5.600 1.00 0.00 C ATOM 462 NH1 ARG A 33 7.064 6.383 6.804 1.00 0.00 N ATOM 463 NH2 ARG A 33 5.808 7.703 5.408 1.00 0.00 N ATOM 0 H ARG A 33 8.892 2.849 2.123 1.00 0.00 H new ATOM 0 HA ARG A 33 11.077 4.346 1.474 1.00 0.00 H new ATOM 0 HB2 ARG A 33 10.201 3.421 4.237 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.253 4.786 3.920 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.428 5.909 2.667 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.375 4.540 2.966 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.579 4.912 5.416 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.645 6.271 5.125 1.00 0.00 H new ATOM 0 HE ARG A 33 7.448 7.003 3.676 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.857 5.760 6.955 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.442 6.614 7.579 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.633 8.096 4.483 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.188 7.932 6.185 1.00 0.00 H new ATOM 477 N ILE A 34 12.003 1.645 3.153 1.00 0.00 N ATOM 478 CA ILE A 34 13.140 0.778 3.436 1.00 0.00 C ATOM 479 C ILE A 34 13.848 0.361 2.151 1.00 0.00 C ATOM 480 O ILE A 34 15.036 0.037 2.161 1.00 0.00 O ATOM 481 CB ILE A 34 12.707 -0.485 4.204 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.832 -1.373 3.316 1.00 0.00 C ATOM 483 CG2 ILE A 34 11.966 -0.104 5.476 1.00 0.00 C ATOM 484 CD1 ILE A 34 11.953 -2.848 3.629 1.00 0.00 C ATOM 0 H ILE A 34 11.122 1.333 3.562 1.00 0.00 H new ATOM 0 HA ILE A 34 13.828 1.353 4.056 1.00 0.00 H new ATOM 0 HB ILE A 34 13.599 -1.047 4.482 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.791 -1.071 3.428 1.00 0.00 H new ATOM 0 HG13 ILE A 34 12.102 -1.208 2.273 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.667 -1.008 6.007 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.619 0.492 6.113 1.00 0.00 H new ATOM 0 HG23 ILE A 34 11.080 0.477 5.221 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.305 -3.416 2.961 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.986 -3.166 3.490 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.655 -3.026 4.662 1.00 0.00 H new ATOM 496 N HIS A 35 13.110 0.374 1.045 1.00 0.00 N ATOM 497 CA HIS A 35 13.668 0.000 -0.249 1.00 0.00 C ATOM 498 C HIS A 35 14.314 1.202 -0.931 1.00 0.00 C ATOM 499 O HIS A 35 15.349 1.076 -1.587 1.00 0.00 O ATOM 500 CB HIS A 35 12.577 -0.585 -1.148 1.00 0.00 C ATOM 501 CG HIS A 35 12.026 -1.886 -0.652 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.814 -2.881 -0.113 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.756 -2.353 -0.614 1.00 0.00 C ATOM 504 CE1 HIS A 35 12.053 -3.903 0.234 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.800 -3.608 -0.059 1.00 0.00 N ATOM 0 H HIS A 35 12.125 0.639 1.019 1.00 0.00 H new ATOM 0 HA HIS A 35 14.435 -0.756 -0.081 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.764 0.135 -1.234 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.982 -0.730 -2.150 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.873 -1.835 -0.957 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.397 -4.824 0.681 1.00 0.00 H new ATOM 0 HE2 HIS A 35 9.995 -4.214 0.101 1.00 0.00 H new