USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 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 24 GLN : amide:sc= -0.072 K(o=-0.84,f=-3) USER MOD Set 1.2: A 27 HIS :FLIP no HD1:sc= -0.768 F(o=-1.8,f=-0.84) USER MOD Set 2.1: A 15 CYS SG : rot 54:sc= 0.0136 USER MOD Set 2.2: A 18 CYS SG : rot -58:sc= -0.601 USER MOD Set 2.3: A 31 HIS : no HD1:sc= 0.204 K(o=-1.4,f=-7.3) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -1.02 K(o=-1.4,f=-7.8!) 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= -1.07! C(o=-1.1!,f=-1.1!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.441 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.23 K(o=-0.23,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -2.994 -3.777 -2.664 1.00 0.00 N ATOM 136 CA TYR A 13 -1.732 -3.156 -2.280 1.00 0.00 C ATOM 137 C TYR A 13 -0.659 -4.211 -2.028 1.00 0.00 C ATOM 138 O TYR A 13 -0.724 -4.960 -1.054 1.00 0.00 O ATOM 139 CB TYR A 13 -1.923 -2.297 -1.029 1.00 0.00 C ATOM 140 CG TYR A 13 -3.062 -1.310 -1.139 1.00 0.00 C ATOM 141 CD1 TYR A 13 -2.872 -0.061 -1.718 1.00 0.00 C ATOM 142 CD2 TYR A 13 -4.330 -1.626 -0.666 1.00 0.00 C ATOM 143 CE1 TYR A 13 -3.910 0.845 -1.820 1.00 0.00 C ATOM 144 CE2 TYR A 13 -5.374 -0.727 -0.766 1.00 0.00 C ATOM 145 CZ TYR A 13 -5.159 0.507 -1.343 1.00 0.00 C ATOM 146 OH TYR A 13 -6.196 1.406 -1.445 1.00 0.00 O ATOM 0 HA TYR A 13 -1.404 -2.521 -3.103 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.101 -2.950 -0.174 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.000 -1.753 -0.828 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.896 0.206 -2.095 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.502 -2.591 -0.212 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.744 1.812 -2.271 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.354 -0.989 -0.394 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.008 1.013 -1.063 1.00 0.00 H new ATOM 156 N LYS A 14 0.329 -4.263 -2.915 1.00 0.00 N ATOM 157 CA LYS A 14 1.419 -5.224 -2.791 1.00 0.00 C ATOM 158 C LYS A 14 2.734 -4.620 -3.274 1.00 0.00 C ATOM 159 O LYS A 14 2.834 -4.153 -4.409 1.00 0.00 O ATOM 160 CB LYS A 14 1.103 -6.491 -3.589 1.00 0.00 C ATOM 161 CG LYS A 14 1.977 -7.676 -3.219 1.00 0.00 C ATOM 162 CD LYS A 14 2.161 -8.622 -4.394 1.00 0.00 C ATOM 163 CE LYS A 14 3.359 -8.227 -5.244 1.00 0.00 C ATOM 164 NZ LYS A 14 3.487 -9.084 -6.455 1.00 0.00 N ATOM 0 H LYS A 14 0.397 -3.651 -3.728 1.00 0.00 H new ATOM 0 HA LYS A 14 1.524 -5.483 -1.737 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.058 -6.758 -3.432 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.222 -6.280 -4.652 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.950 -7.320 -2.882 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.528 -8.214 -2.384 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.294 -9.639 -4.026 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.261 -8.620 -5.009 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.262 -7.184 -5.546 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.268 -8.303 -4.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.315 -8.783 -7.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.605 -10.076 -6.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.630 -8.992 -7.037 1.00 0.00 H new ATOM 178 N CYS A 15 3.740 -4.634 -2.406 1.00 0.00 N ATOM 179 CA CYS A 15 5.049 -4.089 -2.744 1.00 0.00 C ATOM 180 C CYS A 15 5.657 -4.831 -3.932 1.00 0.00 C ATOM 181 O CYS A 15 5.943 -6.024 -3.851 1.00 0.00 O ATOM 182 CB CYS A 15 5.988 -4.178 -1.539 1.00 0.00 C ATOM 183 SG CYS A 15 7.577 -3.318 -1.771 1.00 0.00 S ATOM 0 H CYS A 15 3.673 -5.017 -1.463 1.00 0.00 H new ATOM 0 HA CYS A 15 4.919 -3.042 -3.019 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.484 -3.760 -0.668 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.184 -5.228 -1.321 1.00 0.00 H new ATOM 0 HG CYS A 15 7.356 -2.083 -2.112 1.00 0.00 H new ATOM 188 N ASN A 16 5.850 -4.113 -5.034 1.00 0.00 N ATOM 189 CA ASN A 16 6.423 -4.703 -6.239 1.00 0.00 C ATOM 190 C ASN A 16 7.948 -4.665 -6.190 1.00 0.00 C ATOM 191 O ASN A 16 8.607 -4.502 -7.216 1.00 0.00 O ATOM 192 CB ASN A 16 5.923 -3.963 -7.481 1.00 0.00 C ATOM 193 CG ASN A 16 6.460 -4.562 -8.766 1.00 0.00 C ATOM 194 OD1 ASN A 16 6.291 -5.754 -9.027 1.00 0.00 O ATOM 195 ND2 ASN A 16 7.111 -3.736 -9.577 1.00 0.00 N ATOM 0 H ASN A 16 5.618 -3.123 -5.118 1.00 0.00 H new ATOM 0 HA ASN A 16 6.104 -5.744 -6.292 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.833 -3.986 -7.500 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.219 -2.916 -7.420 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.495 -4.082 -10.457 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.227 -2.756 -9.320 1.00 0.00 H new ATOM 202 N GLU A 17 8.500 -4.818 -4.991 1.00 0.00 N ATOM 203 CA GLU A 17 9.947 -4.802 -4.809 1.00 0.00 C ATOM 204 C GLU A 17 10.411 -6.026 -4.027 1.00 0.00 C ATOM 205 O GLU A 17 11.498 -6.555 -4.265 1.00 0.00 O ATOM 206 CB GLU A 17 10.378 -3.525 -4.083 1.00 0.00 C ATOM 207 CG GLU A 17 10.700 -2.372 -5.018 1.00 0.00 C ATOM 208 CD GLU A 17 11.966 -2.608 -5.820 1.00 0.00 C ATOM 209 OE1 GLU A 17 11.878 -3.241 -6.894 1.00 0.00 O ATOM 210 OE2 GLU A 17 13.043 -2.160 -5.375 1.00 0.00 O ATOM 0 H GLU A 17 7.968 -4.954 -4.132 1.00 0.00 H new ATOM 0 HA GLU A 17 10.411 -4.825 -5.795 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.584 -3.219 -3.402 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.255 -3.742 -3.473 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.865 -2.219 -5.701 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.808 -1.457 -4.436 1.00 0.00 H new ATOM 217 N CYS A 18 9.580 -6.473 -3.090 1.00 0.00 N ATOM 218 CA CYS A 18 9.904 -7.634 -2.271 1.00 0.00 C ATOM 219 C CYS A 18 8.761 -8.645 -2.284 1.00 0.00 C ATOM 220 O CYS A 18 8.987 -9.854 -2.307 1.00 0.00 O ATOM 221 CB CYS A 18 10.201 -7.203 -0.833 1.00 0.00 C ATOM 222 SG CYS A 18 8.809 -6.374 -0.002 1.00 0.00 S ATOM 0 H CYS A 18 8.677 -6.048 -2.880 1.00 0.00 H new ATOM 0 HA CYS A 18 10.791 -8.108 -2.692 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.485 -8.081 -0.253 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.060 -6.532 -0.836 1.00 0.00 H new ATOM 0 HG CYS A 18 8.455 -5.328 -0.688 1.00 0.00 H new ATOM 227 N GLY A 19 7.531 -8.140 -2.270 1.00 0.00 N ATOM 228 CA GLY A 19 6.371 -9.011 -2.281 1.00 0.00 C ATOM 229 C GLY A 19 5.562 -8.915 -1.002 1.00 0.00 C ATOM 230 O GLY A 19 4.911 -9.879 -0.596 1.00 0.00 O ATOM 0 H GLY A 19 7.318 -7.143 -2.251 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.736 -8.755 -3.129 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.695 -10.041 -2.426 1.00 0.00 H new ATOM 234 N LYS A 20 5.602 -7.751 -0.364 1.00 0.00 N ATOM 235 CA LYS A 20 4.868 -7.531 0.876 1.00 0.00 C ATOM 236 C LYS A 20 3.453 -7.038 0.591 1.00 0.00 C ATOM 237 O LYS A 20 3.184 -6.470 -0.468 1.00 0.00 O ATOM 238 CB LYS A 20 5.604 -6.519 1.757 1.00 0.00 C ATOM 239 CG LYS A 20 5.344 -6.703 3.242 1.00 0.00 C ATOM 240 CD LYS A 20 6.534 -6.258 4.076 1.00 0.00 C ATOM 241 CE LYS A 20 7.562 -7.370 4.217 1.00 0.00 C ATOM 242 NZ LYS A 20 8.688 -6.975 5.109 1.00 0.00 N ATOM 0 H LYS A 20 6.136 -6.944 -0.686 1.00 0.00 H new ATOM 0 HA LYS A 20 4.803 -8.483 1.403 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.675 -6.600 1.571 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.305 -5.512 1.466 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.462 -6.132 3.531 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.126 -7.751 3.447 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.999 -5.388 3.613 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.192 -5.949 5.064 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.079 -8.262 4.615 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.952 -7.631 3.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.367 -7.760 5.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.165 -6.138 4.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.319 -6.751 6.055 1.00 0.00 H new ATOM 256 N VAL A 21 2.551 -7.257 1.543 1.00 0.00 N ATOM 257 CA VAL A 21 1.164 -6.833 1.395 1.00 0.00 C ATOM 258 C VAL A 21 0.677 -6.104 2.642 1.00 0.00 C ATOM 259 O VAL A 21 1.045 -6.455 3.763 1.00 0.00 O ATOM 260 CB VAL A 21 0.237 -8.031 1.118 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.192 -7.560 0.894 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.739 -8.827 -0.077 1.00 0.00 C ATOM 0 H VAL A 21 2.756 -7.726 2.425 1.00 0.00 H new ATOM 0 HA VAL A 21 1.130 -6.153 0.544 1.00 0.00 H new ATOM 0 HB VAL A 21 0.246 -8.685 1.990 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.832 -8.420 0.700 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.546 -7.037 1.782 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.223 -6.885 0.039 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.072 -9.670 -0.259 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.761 -8.186 -0.958 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.744 -9.197 0.128 1.00 0.00 H new ATOM 272 N PHE A 22 -0.155 -5.088 2.440 1.00 0.00 N ATOM 273 CA PHE A 22 -0.694 -4.308 3.548 1.00 0.00 C ATOM 274 C PHE A 22 -2.188 -4.059 3.362 1.00 0.00 C ATOM 275 O PHE A 22 -2.746 -4.323 2.296 1.00 0.00 O ATOM 276 CB PHE A 22 0.046 -2.975 3.669 1.00 0.00 C ATOM 277 CG PHE A 22 1.540 -3.120 3.715 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.257 -3.415 2.567 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.228 -2.964 4.908 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.632 -3.549 2.607 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.603 -3.097 4.954 1.00 0.00 C ATOM 282 CZ PHE A 22 4.306 -3.391 3.802 1.00 0.00 C ATOM 0 H PHE A 22 -0.471 -4.785 1.519 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.550 -4.879 4.465 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.224 -2.341 2.824 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.289 -2.463 4.571 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.735 -3.542 1.630 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.683 -2.736 5.812 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.179 -3.777 1.704 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.127 -2.971 5.890 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.380 -3.497 3.836 1.00 0.00 H new ATOM 292 N THR A 23 -2.831 -3.547 4.407 1.00 0.00 N ATOM 293 CA THR A 23 -4.260 -3.263 4.361 1.00 0.00 C ATOM 294 C THR A 23 -4.536 -1.947 3.642 1.00 0.00 C ATOM 295 O THR A 23 -5.288 -1.908 2.669 1.00 0.00 O ATOM 296 CB THR A 23 -4.866 -3.200 5.775 1.00 0.00 C ATOM 297 OG1 THR A 23 -4.392 -2.035 6.459 1.00 0.00 O ATOM 298 CG2 THR A 23 -4.508 -4.444 6.574 1.00 0.00 C ATOM 0 H THR A 23 -2.384 -3.321 5.296 1.00 0.00 H new ATOM 0 HA THR A 23 -4.727 -4.079 3.810 1.00 0.00 H new ATOM 0 HB THR A 23 -5.951 -3.149 5.679 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.783 -2.001 7.357 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.947 -4.376 7.569 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.896 -5.327 6.066 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.424 -4.522 6.660 1.00 0.00 H new ATOM 306 N GLN A 24 -3.922 -0.873 4.128 1.00 0.00 N ATOM 307 CA GLN A 24 -4.102 0.445 3.531 1.00 0.00 C ATOM 308 C GLN A 24 -2.858 0.867 2.758 1.00 0.00 C ATOM 309 O GLN A 24 -1.798 0.255 2.886 1.00 0.00 O ATOM 310 CB GLN A 24 -4.421 1.478 4.612 1.00 0.00 C ATOM 311 CG GLN A 24 -5.635 1.123 5.455 1.00 0.00 C ATOM 312 CD GLN A 24 -5.874 2.111 6.580 1.00 0.00 C ATOM 313 OE1 GLN A 24 -5.026 2.955 6.871 1.00 0.00 O ATOM 314 NE2 GLN A 24 -7.033 2.011 7.220 1.00 0.00 N ATOM 0 H GLN A 24 -3.296 -0.890 4.933 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.938 0.389 2.834 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.555 1.587 5.265 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.588 2.446 4.140 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.517 1.085 4.816 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.502 0.126 5.875 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.707 1.296 6.946 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.249 2.649 7.986 1.00 0.00 H new ATOM 323 N ASN A 25 -2.994 1.917 1.955 1.00 0.00 N ATOM 324 CA ASN A 25 -1.880 2.421 1.159 1.00 0.00 C ATOM 325 C ASN A 25 -0.831 3.081 2.049 1.00 0.00 C ATOM 326 O ASN A 25 0.352 2.748 1.983 1.00 0.00 O ATOM 327 CB ASN A 25 -2.382 3.421 0.116 1.00 0.00 C ATOM 328 CG ASN A 25 -1.273 3.916 -0.792 1.00 0.00 C ATOM 329 OD1 ASN A 25 -0.865 3.225 -1.725 1.00 0.00 O ATOM 330 ND2 ASN A 25 -0.779 5.118 -0.520 1.00 0.00 N ATOM 0 H ASN A 25 -3.864 2.436 1.838 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.419 1.575 0.649 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.160 2.953 -0.487 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.840 4.271 0.622 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.030 5.504 -1.095 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.148 5.656 0.264 1.00 0.00 H new ATOM 337 N SER A 26 -1.274 4.018 2.882 1.00 0.00 N ATOM 338 CA SER A 26 -0.374 4.728 3.783 1.00 0.00 C ATOM 339 C SER A 26 0.612 3.764 4.436 1.00 0.00 C ATOM 340 O SER A 26 1.693 4.163 4.870 1.00 0.00 O ATOM 341 CB SER A 26 -1.172 5.465 4.859 1.00 0.00 C ATOM 342 OG SER A 26 -1.516 6.772 4.434 1.00 0.00 O ATOM 0 H SER A 26 -2.251 4.303 2.951 1.00 0.00 H new ATOM 0 HA SER A 26 0.189 5.455 3.197 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.078 4.905 5.092 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.586 5.520 5.777 1.00 0.00 H new ATOM 0 HG SER A 26 -2.027 7.221 5.139 1.00 0.00 H new ATOM 348 N HIS A 27 0.231 2.492 4.501 1.00 0.00 N ATOM 349 CA HIS A 27 1.081 1.469 5.100 1.00 0.00 C ATOM 350 C HIS A 27 2.096 0.945 4.089 1.00 0.00 C ATOM 351 O HIS A 27 3.255 0.700 4.426 1.00 0.00 O ATOM 352 CB HIS A 27 0.230 0.315 5.630 1.00 0.00 C ATOM 353 CG HIS A 27 -0.853 0.752 6.568 1.00 0.00 C ATOM 354 ND1 HIS A 27 -1.417 1.966 6.766 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 -1.482 -0.108 7.444 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 -2.368 1.819 7.746 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 -2.388 0.558 8.138 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.660 2.145 4.146 1.00 0.00 H new ATOM 0 HA HIS A 27 1.622 1.923 5.930 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.220 -0.210 4.788 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.877 -0.398 6.142 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.267 -1.161 7.547 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.997 2.607 8.133 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.999 0.165 8.854 1.00 0.00 H new ATOM 365 N LEU A 28 1.653 0.774 2.848 1.00 0.00 N ATOM 366 CA LEU A 28 2.523 0.278 1.787 1.00 0.00 C ATOM 367 C LEU A 28 3.624 1.284 1.471 1.00 0.00 C ATOM 368 O LEU A 28 4.812 0.978 1.583 1.00 0.00 O ATOM 369 CB LEU A 28 1.706 -0.014 0.526 1.00 0.00 C ATOM 370 CG LEU A 28 2.509 -0.243 -0.755 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.471 -1.408 -0.581 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.576 -0.491 -1.931 1.00 0.00 C ATOM 0 H LEU A 28 0.697 0.971 2.552 1.00 0.00 H new ATOM 0 HA LEU A 28 2.988 -0.645 2.134 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.094 -0.897 0.710 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.023 0.819 0.359 1.00 0.00 H new ATOM 0 HG LEU A 28 3.092 0.655 -0.961 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.034 -1.556 -1.503 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.161 -1.191 0.235 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.909 -2.313 -0.350 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.164 -0.652 -2.834 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.967 -1.373 -1.733 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.927 0.374 -2.070 1.00 0.00 H new ATOM 384 N THR A 29 3.223 2.489 1.076 1.00 0.00 N ATOM 385 CA THR A 29 4.176 3.541 0.744 1.00 0.00 C ATOM 386 C THR A 29 5.206 3.720 1.854 1.00 0.00 C ATOM 387 O THR A 29 6.364 4.040 1.592 1.00 0.00 O ATOM 388 CB THR A 29 3.465 4.885 0.498 1.00 0.00 C ATOM 389 OG1 THR A 29 4.432 5.933 0.362 1.00 0.00 O ATOM 390 CG2 THR A 29 2.514 5.211 1.640 1.00 0.00 C ATOM 0 H THR A 29 2.245 2.760 0.978 1.00 0.00 H new ATOM 0 HA THR A 29 4.682 3.233 -0.171 1.00 0.00 H new ATOM 0 HB THR A 29 2.887 4.802 -0.423 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.972 6.784 0.204 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.023 6.164 1.444 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.762 4.426 1.723 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.074 5.276 2.573 1.00 0.00 H new ATOM 398 N ASN A 30 4.776 3.510 3.094 1.00 0.00 N ATOM 399 CA ASN A 30 5.662 3.648 4.244 1.00 0.00 C ATOM 400 C ASN A 30 6.758 2.588 4.216 1.00 0.00 C ATOM 401 O ASN A 30 7.908 2.858 4.565 1.00 0.00 O ATOM 402 CB ASN A 30 4.864 3.538 5.545 1.00 0.00 C ATOM 403 CG ASN A 30 5.746 3.237 6.741 1.00 0.00 C ATOM 404 OD1 ASN A 30 6.836 3.793 6.878 1.00 0.00 O ATOM 405 ND2 ASN A 30 5.278 2.352 7.613 1.00 0.00 N ATOM 0 H ASN A 30 3.820 3.244 3.328 1.00 0.00 H new ATOM 0 HA ASN A 30 6.130 4.631 4.195 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.327 4.471 5.719 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.115 2.753 5.443 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.828 2.108 8.437 1.00 0.00 H new ATOM 0 HD22 ASN A 30 4.369 1.916 7.459 1.00 0.00 H new ATOM 412 N HIS A 31 6.395 1.379 3.798 1.00 0.00 N ATOM 413 CA HIS A 31 7.348 0.277 3.723 1.00 0.00 C ATOM 414 C HIS A 31 8.440 0.573 2.700 1.00 0.00 C ATOM 415 O HIS A 31 9.627 0.569 3.026 1.00 0.00 O ATOM 416 CB HIS A 31 6.630 -1.022 3.359 1.00 0.00 C ATOM 417 CG HIS A 31 7.548 -2.093 2.856 1.00 0.00 C ATOM 418 ND1 HIS A 31 8.287 -2.904 3.690 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.842 -2.485 1.594 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.998 -3.748 2.964 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.746 -3.515 1.688 1.00 0.00 N ATOM 0 H HIS A 31 5.448 1.138 3.506 1.00 0.00 H new ATOM 0 HA HIS A 31 7.813 0.163 4.702 1.00 0.00 H new ATOM 0 HB2 HIS A 31 6.099 -1.392 4.236 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.879 -0.811 2.597 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.441 -2.066 0.683 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.671 -4.500 3.348 1.00 0.00 H new ATOM 0 HE2 HIS A 31 9.156 -4.018 0.901 1.00 0.00 H new ATOM 429 N TRP A 32 8.031 0.827 1.462 1.00 0.00 N ATOM 430 CA TRP A 32 8.976 1.123 0.391 1.00 0.00 C ATOM 431 C TRP A 32 10.162 1.923 0.917 1.00 0.00 C ATOM 432 O TRP A 32 11.279 1.798 0.414 1.00 0.00 O ATOM 433 CB TRP A 32 8.280 1.897 -0.730 1.00 0.00 C ATOM 434 CG TRP A 32 7.665 1.010 -1.771 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.573 0.204 -1.618 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.107 0.840 -3.122 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.310 -0.458 -2.794 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.236 -0.084 -3.732 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.152 1.380 -3.876 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.381 -0.479 -5.059 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.294 0.987 -5.193 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.413 0.065 -5.774 1.00 0.00 C ATOM 0 H TRP A 32 7.052 0.834 1.175 1.00 0.00 H new ATOM 0 HA TRP A 32 9.347 0.178 -0.005 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.505 2.530 -0.298 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.002 2.559 -1.208 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.001 0.102 -0.708 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.549 -1.120 -2.944 1.00 0.00 H new ATOM 0 HE3 TRP A 32 9.836 2.091 -3.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.703 -1.190 -5.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.098 1.398 -5.785 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.551 -0.222 -6.806 1.00 0.00 H new ATOM 453 N ARG A 33 9.914 2.744 1.932 1.00 0.00 N ATOM 454 CA ARG A 33 10.962 3.564 2.526 1.00 0.00 C ATOM 455 C ARG A 33 12.216 2.736 2.793 1.00 0.00 C ATOM 456 O ARG A 33 13.323 3.135 2.432 1.00 0.00 O ATOM 457 CB ARG A 33 10.469 4.197 3.828 1.00 0.00 C ATOM 458 CG ARG A 33 9.382 5.239 3.626 1.00 0.00 C ATOM 459 CD ARG A 33 8.811 5.714 4.953 1.00 0.00 C ATOM 460 NE ARG A 33 9.696 6.665 5.621 1.00 0.00 N ATOM 461 CZ ARG A 33 9.299 7.482 6.590 1.00 0.00 C ATOM 462 NH1 ARG A 33 8.039 7.464 7.003 1.00 0.00 N ATOM 463 NH2 ARG A 33 10.164 8.319 7.149 1.00 0.00 N ATOM 0 H ARG A 33 8.995 2.859 2.360 1.00 0.00 H new ATOM 0 HA ARG A 33 11.213 4.354 1.819 1.00 0.00 H new ATOM 0 HB2 ARG A 33 10.091 3.412 4.483 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.313 4.660 4.339 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.789 6.089 3.079 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.583 4.819 3.015 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.840 6.180 4.784 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.644 4.856 5.604 1.00 0.00 H new ATOM 0 HE ARG A 33 10.672 6.704 5.327 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.372 6.821 6.576 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.737 8.093 7.747 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.134 8.335 6.834 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.859 8.946 7.893 1.00 0.00 H new ATOM 477 N ILE A 34 12.032 1.582 3.426 1.00 0.00 N ATOM 478 CA ILE A 34 13.147 0.698 3.740 1.00 0.00 C ATOM 479 C ILE A 34 13.906 0.301 2.479 1.00 0.00 C ATOM 480 O ILE A 34 15.116 0.073 2.515 1.00 0.00 O ATOM 481 CB ILE A 34 12.670 -0.576 4.462 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.837 -1.442 3.515 1.00 0.00 C ATOM 483 CG2 ILE A 34 11.866 -0.213 5.701 1.00 0.00 C ATOM 484 CD1 ILE A 34 12.658 -2.447 2.736 1.00 0.00 C ATOM 0 H ILE A 34 11.122 1.238 3.731 1.00 0.00 H new ATOM 0 HA ILE A 34 13.812 1.253 4.402 1.00 0.00 H new ATOM 0 HB ILE A 34 13.544 -1.148 4.775 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.080 -1.973 4.092 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.309 -0.795 2.814 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.536 -1.124 6.200 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.488 0.369 6.381 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.997 0.377 5.411 1.00 0.00 H new ATOM 0 HD11 ILE A 34 12.003 -3.026 2.085 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.398 -1.922 2.132 1.00 0.00 H new ATOM 0 HD13 ILE A 34 13.166 -3.118 3.429 1.00 0.00 H new ATOM 496 N HIS A 35 13.188 0.221 1.363 1.00 0.00 N ATOM 497 CA HIS A 35 13.794 -0.147 0.088 1.00 0.00 C ATOM 498 C HIS A 35 14.592 1.018 -0.490 1.00 0.00 C ATOM 499 O HIS A 35 15.638 0.821 -1.110 1.00 0.00 O ATOM 500 CB HIS A 35 12.717 -0.585 -0.905 1.00 0.00 C ATOM 501 CG HIS A 35 12.180 -1.957 -0.639 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.987 -3.042 -0.368 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.908 -2.418 -0.602 1.00 0.00 C ATOM 504 CE1 HIS A 35 12.235 -4.111 -0.177 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.969 -3.760 -0.313 1.00 0.00 N ATOM 0 H HIS A 35 12.186 0.406 1.316 1.00 0.00 H new ATOM 0 HA HIS A 35 14.475 -0.979 0.264 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.895 0.130 -0.876 1.00 0.00 H new ATOM 0 HB3 HIS A 35 13.130 -0.555 -1.913 1.00 0.00 H new ATOM 0 HD1 HIS A 35 14.006 -3.022 -0.322 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.012 -1.839 -0.769 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.594 -5.103 0.052 1.00 0.00 H new