USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 130:sc= -0.278 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= -0.639 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.13 K(o=-12,f=-15) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -8.88! C(o=-13!,f=-12!) USER MOD Set 2.1: A 24 GLN : amide:sc= -0.364 K(o=-0.9,f=-2.8) USER MOD Set 2.2: A 27 HIS : no HD1:sc= -0.537 K(o=-0.9,f=-2.6) USER MOD Single : A 13 TYR OH : rot 130:sc= -0.564 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0.00174 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.583 -8.502 -7.123 1.00 0.00 N ATOM 125 CA PRO A 12 8.647 -7.880 -8.449 1.00 0.00 C ATOM 126 C PRO A 12 7.965 -6.516 -8.483 1.00 0.00 C ATOM 127 O PRO A 12 8.497 -5.559 -9.046 1.00 0.00 O ATOM 128 CB PRO A 12 7.901 -8.873 -9.343 1.00 0.00 C ATOM 129 CG PRO A 12 6.977 -9.592 -8.421 1.00 0.00 C ATOM 130 CD PRO A 12 7.690 -9.672 -7.100 1.00 0.00 C ATOM 0 HA PRO A 12 9.674 -7.692 -8.762 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.352 -8.360 -10.133 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.590 -9.563 -9.830 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.031 -9.059 -8.322 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.744 -10.587 -8.800 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.992 -9.629 -6.264 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.249 -10.602 -7.001 1.00 0.00 H new ATOM 138 N TYR A 13 6.786 -6.435 -7.877 1.00 0.00 N ATOM 139 CA TYR A 13 6.030 -5.188 -7.840 1.00 0.00 C ATOM 140 C TYR A 13 6.419 -4.352 -6.625 1.00 0.00 C ATOM 141 O TYR A 13 6.392 -4.833 -5.491 1.00 0.00 O ATOM 142 CB TYR A 13 4.529 -5.478 -7.814 1.00 0.00 C ATOM 143 CG TYR A 13 4.048 -6.286 -8.999 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.383 -5.919 -10.296 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.259 -7.415 -8.820 1.00 0.00 C ATOM 146 CE1 TYR A 13 3.945 -6.654 -11.381 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.817 -8.157 -9.899 1.00 0.00 C ATOM 148 CZ TYR A 13 3.163 -7.772 -11.177 1.00 0.00 C ATOM 149 OH TYR A 13 2.725 -8.506 -12.255 1.00 0.00 O ATOM 0 H TYR A 13 6.333 -7.217 -7.405 1.00 0.00 H new ATOM 0 HA TYR A 13 6.268 -4.621 -8.740 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.287 -6.015 -6.897 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.985 -4.534 -7.784 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.996 -5.045 -10.459 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.986 -7.718 -7.820 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.213 -6.355 -12.383 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.205 -9.033 -9.742 1.00 0.00 H new ATOM 0 HH TYR A 13 2.924 -9.454 -12.108 1.00 0.00 H new ATOM 159 N ILE A 14 6.780 -3.096 -6.869 1.00 0.00 N ATOM 160 CA ILE A 14 7.172 -2.192 -5.796 1.00 0.00 C ATOM 161 C ILE A 14 6.775 -0.754 -6.116 1.00 0.00 C ATOM 162 O ILE A 14 7.360 -0.118 -6.994 1.00 0.00 O ATOM 163 CB ILE A 14 8.689 -2.248 -5.539 1.00 0.00 C ATOM 164 CG1 ILE A 14 9.113 -3.672 -5.170 1.00 0.00 C ATOM 165 CG2 ILE A 14 9.076 -1.273 -4.437 1.00 0.00 C ATOM 166 CD1 ILE A 14 10.611 -3.880 -5.191 1.00 0.00 C ATOM 0 H ILE A 14 6.809 -2.682 -7.801 1.00 0.00 H new ATOM 0 HA ILE A 14 6.647 -2.521 -4.899 1.00 0.00 H new ATOM 0 HB ILE A 14 9.208 -1.959 -6.453 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.735 -3.909 -4.175 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.647 -4.372 -5.863 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.151 -1.324 -4.267 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.804 -0.260 -4.735 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.551 -1.535 -3.519 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.839 -4.911 -4.920 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.993 -3.675 -6.191 1.00 0.00 H new ATOM 0 HD13 ILE A 14 11.082 -3.204 -4.477 1.00 0.00 H new ATOM 178 N CYS A 15 5.779 -0.247 -5.398 1.00 0.00 N ATOM 179 CA CYS A 15 5.304 1.116 -5.603 1.00 0.00 C ATOM 180 C CYS A 15 6.475 2.085 -5.741 1.00 0.00 C ATOM 181 O CYS A 15 7.581 1.807 -5.281 1.00 0.00 O ATOM 182 CB CYS A 15 4.406 1.545 -4.442 1.00 0.00 C ATOM 183 SG CYS A 15 3.623 3.174 -4.671 1.00 0.00 S ATOM 0 H CYS A 15 5.285 -0.760 -4.668 1.00 0.00 H new ATOM 0 HA CYS A 15 4.726 1.138 -6.527 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.627 0.795 -4.303 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.997 1.563 -3.527 1.00 0.00 H new ATOM 0 HG CYS A 15 2.347 3.078 -4.444 1.00 0.00 H new ATOM 188 N ASN A 16 6.221 3.224 -6.378 1.00 0.00 N ATOM 189 CA ASN A 16 7.254 4.234 -6.577 1.00 0.00 C ATOM 190 C ASN A 16 6.939 5.497 -5.780 1.00 0.00 C ATOM 191 O ASN A 16 7.834 6.278 -5.459 1.00 0.00 O ATOM 192 CB ASN A 16 7.384 4.574 -8.063 1.00 0.00 C ATOM 193 CG ASN A 16 8.709 5.235 -8.390 1.00 0.00 C ATOM 194 OD1 ASN A 16 9.721 4.561 -8.584 1.00 0.00 O ATOM 195 ND2 ASN A 16 8.709 6.562 -8.453 1.00 0.00 N ATOM 0 H ASN A 16 5.310 3.470 -6.765 1.00 0.00 H new ATOM 0 HA ASN A 16 8.200 3.827 -6.220 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.280 3.663 -8.652 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.569 5.236 -8.354 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.571 7.062 -8.669 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.847 7.081 -8.285 1.00 0.00 H new ATOM 202 N GLU A 17 5.662 5.689 -5.466 1.00 0.00 N ATOM 203 CA GLU A 17 5.230 6.857 -4.707 1.00 0.00 C ATOM 204 C GLU A 17 5.770 6.809 -3.280 1.00 0.00 C ATOM 205 O GLU A 17 6.251 7.812 -2.752 1.00 0.00 O ATOM 206 CB GLU A 17 3.703 6.942 -4.684 1.00 0.00 C ATOM 207 CG GLU A 17 3.083 7.145 -6.056 1.00 0.00 C ATOM 208 CD GLU A 17 1.781 7.919 -5.999 1.00 0.00 C ATOM 209 OE1 GLU A 17 1.787 9.052 -5.473 1.00 0.00 O ATOM 210 OE2 GLU A 17 0.756 7.393 -6.480 1.00 0.00 O ATOM 0 H GLU A 17 4.909 5.052 -5.725 1.00 0.00 H new ATOM 0 HA GLU A 17 5.628 7.745 -5.198 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.303 6.027 -4.246 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.403 7.764 -4.034 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.789 7.676 -6.695 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.904 6.174 -6.517 1.00 0.00 H new ATOM 217 N CYS A 18 5.685 5.637 -2.661 1.00 0.00 N ATOM 218 CA CYS A 18 6.163 5.456 -1.296 1.00 0.00 C ATOM 219 C CYS A 18 7.299 4.438 -1.247 1.00 0.00 C ATOM 220 O CYS A 18 8.316 4.659 -0.591 1.00 0.00 O ATOM 221 CB CYS A 18 5.018 5.002 -0.388 1.00 0.00 C ATOM 222 SG CYS A 18 4.242 3.435 -0.897 1.00 0.00 S ATOM 0 H CYS A 18 5.289 4.797 -3.084 1.00 0.00 H new ATOM 0 HA CYS A 18 6.542 6.414 -0.941 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.396 4.895 0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.256 5.781 -0.364 1.00 0.00 H new ATOM 0 HG CYS A 18 4.069 3.435 -2.185 1.00 0.00 H new ATOM 227 N GLY A 19 7.117 3.322 -1.947 1.00 0.00 N ATOM 228 CA GLY A 19 8.134 2.288 -1.970 1.00 0.00 C ATOM 229 C GLY A 19 7.648 0.983 -1.371 1.00 0.00 C ATOM 230 O GLY A 19 8.444 0.178 -0.888 1.00 0.00 O ATOM 0 H GLY A 19 6.284 3.116 -2.498 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.450 2.116 -2.999 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.010 2.632 -1.421 1.00 0.00 H new ATOM 234 N LYS A 20 6.336 0.773 -1.399 1.00 0.00 N ATOM 235 CA LYS A 20 5.743 -0.442 -0.854 1.00 0.00 C ATOM 236 C LYS A 20 5.886 -1.604 -1.832 1.00 0.00 C ATOM 237 O LYS A 20 5.864 -1.410 -3.048 1.00 0.00 O ATOM 238 CB LYS A 20 4.265 -0.213 -0.531 1.00 0.00 C ATOM 239 CG LYS A 20 3.749 -1.077 0.606 1.00 0.00 C ATOM 240 CD LYS A 20 3.980 -0.418 1.956 1.00 0.00 C ATOM 241 CE LYS A 20 3.944 -1.436 3.086 1.00 0.00 C ATOM 242 NZ LYS A 20 5.268 -2.088 3.288 1.00 0.00 N ATOM 0 H LYS A 20 5.663 1.430 -1.794 1.00 0.00 H new ATOM 0 HA LYS A 20 6.274 -0.695 0.064 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.116 0.836 -0.275 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.672 -0.410 -1.424 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.684 -1.263 0.468 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.247 -2.046 0.583 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.944 0.091 1.954 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.218 0.343 2.126 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.637 -0.944 4.009 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.195 -2.196 2.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.202 -2.775 4.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.550 -2.580 2.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.978 -1.366 3.523 1.00 0.00 H new ATOM 256 N SER A 21 6.032 -2.810 -1.294 1.00 0.00 N ATOM 257 CA SER A 21 6.182 -4.003 -2.120 1.00 0.00 C ATOM 258 C SER A 21 4.925 -4.865 -2.061 1.00 0.00 C ATOM 259 O SER A 21 4.167 -4.813 -1.092 1.00 0.00 O ATOM 260 CB SER A 21 7.394 -4.816 -1.664 1.00 0.00 C ATOM 261 OG SER A 21 7.233 -5.268 -0.330 1.00 0.00 O ATOM 0 H SER A 21 6.050 -2.988 -0.290 1.00 0.00 H new ATOM 0 HA SER A 21 6.335 -3.684 -3.151 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.533 -5.670 -2.326 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.294 -4.206 -1.738 1.00 0.00 H new ATOM 0 HG SER A 21 8.021 -5.787 -0.063 1.00 0.00 H new ATOM 267 N PHE A 22 4.710 -5.659 -3.105 1.00 0.00 N ATOM 268 CA PHE A 22 3.544 -6.533 -3.174 1.00 0.00 C ATOM 269 C PHE A 22 3.830 -7.752 -4.045 1.00 0.00 C ATOM 270 O PHE A 22 4.837 -7.801 -4.752 1.00 0.00 O ATOM 271 CB PHE A 22 2.339 -5.768 -3.725 1.00 0.00 C ATOM 272 CG PHE A 22 2.114 -4.442 -3.057 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.414 -4.362 -1.864 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.602 -3.275 -3.623 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.205 -3.142 -1.248 1.00 0.00 C ATOM 276 CE2 PHE A 22 2.396 -2.053 -3.011 1.00 0.00 C ATOM 277 CZ PHE A 22 1.698 -1.987 -1.822 1.00 0.00 C ATOM 0 H PHE A 22 5.328 -5.715 -3.915 1.00 0.00 H new ATOM 0 HA PHE A 22 3.317 -6.876 -2.165 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.478 -5.608 -4.794 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.445 -6.381 -3.608 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.027 -5.263 -1.410 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.149 -3.321 -4.553 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.657 -3.092 -0.319 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.781 -1.151 -3.463 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.538 -1.033 -1.341 1.00 0.00 H new ATOM 287 N ILE A 23 2.936 -8.734 -3.989 1.00 0.00 N ATOM 288 CA ILE A 23 3.092 -9.953 -4.773 1.00 0.00 C ATOM 289 C ILE A 23 2.002 -10.067 -5.834 1.00 0.00 C ATOM 290 O ILE A 23 2.197 -10.697 -6.873 1.00 0.00 O ATOM 291 CB ILE A 23 3.055 -11.206 -3.879 1.00 0.00 C ATOM 292 CG1 ILE A 23 1.628 -11.473 -3.395 1.00 0.00 C ATOM 293 CG2 ILE A 23 3.999 -11.041 -2.697 1.00 0.00 C ATOM 294 CD1 ILE A 23 1.121 -10.440 -2.413 1.00 0.00 C ATOM 0 H ILE A 23 2.097 -8.709 -3.409 1.00 0.00 H new ATOM 0 HA ILE A 23 4.065 -9.893 -5.260 1.00 0.00 H new ATOM 0 HB ILE A 23 3.385 -12.063 -4.466 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.960 -11.503 -4.256 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.589 -12.457 -2.928 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.962 -11.935 -2.074 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.016 -10.894 -3.061 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.696 -10.175 -2.108 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.104 -10.692 -2.112 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.766 -10.426 -1.534 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.127 -9.457 -2.884 1.00 0.00 H new ATOM 306 N GLN A 24 0.855 -9.451 -5.564 1.00 0.00 N ATOM 307 CA GLN A 24 -0.266 -9.483 -6.496 1.00 0.00 C ATOM 308 C GLN A 24 -0.300 -8.219 -7.350 1.00 0.00 C ATOM 309 O GLN A 24 0.132 -7.152 -6.915 1.00 0.00 O ATOM 310 CB GLN A 24 -1.585 -9.635 -5.736 1.00 0.00 C ATOM 311 CG GLN A 24 -1.986 -11.082 -5.498 1.00 0.00 C ATOM 312 CD GLN A 24 -3.184 -11.212 -4.579 1.00 0.00 C ATOM 313 OE1 GLN A 24 -3.090 -10.953 -3.378 1.00 0.00 O ATOM 314 NE2 GLN A 24 -4.319 -11.614 -5.138 1.00 0.00 N ATOM 0 H GLN A 24 0.678 -8.924 -4.709 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.134 -10.341 -7.155 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.502 -9.127 -4.775 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.376 -9.134 -6.294 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.213 -11.554 -6.454 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.143 -11.623 -5.068 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.351 -11.818 -6.137 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.159 -11.719 -4.569 1.00 0.00 H new ATOM 323 N LYS A 25 -0.817 -8.347 -8.567 1.00 0.00 N ATOM 324 CA LYS A 25 -0.910 -7.216 -9.482 1.00 0.00 C ATOM 325 C LYS A 25 -1.973 -6.226 -9.018 1.00 0.00 C ATOM 326 O LYS A 25 -1.825 -5.016 -9.189 1.00 0.00 O ATOM 327 CB LYS A 25 -1.234 -7.703 -10.896 1.00 0.00 C ATOM 328 CG LYS A 25 -0.168 -8.609 -11.487 1.00 0.00 C ATOM 329 CD LYS A 25 -0.414 -10.066 -11.129 1.00 0.00 C ATOM 330 CE LYS A 25 0.127 -11.002 -12.199 1.00 0.00 C ATOM 331 NZ LYS A 25 -0.795 -11.104 -13.364 1.00 0.00 N ATOM 0 H LYS A 25 -1.178 -9.224 -8.943 1.00 0.00 H new ATOM 0 HA LYS A 25 0.054 -6.708 -9.491 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.184 -8.237 -10.878 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.366 -6.839 -11.547 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.154 -8.497 -12.571 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.813 -8.304 -11.122 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.059 -10.292 -10.173 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.483 -10.235 -11.003 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.100 -10.645 -12.536 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.282 -11.992 -11.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.391 -11.751 -14.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.716 -11.469 -13.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.923 -10.163 -13.789 1.00 0.00 H new ATOM 345 N SER A 26 -3.044 -6.747 -8.429 1.00 0.00 N ATOM 346 CA SER A 26 -4.133 -5.909 -7.941 1.00 0.00 C ATOM 347 C SER A 26 -3.738 -5.203 -6.648 1.00 0.00 C ATOM 348 O SER A 26 -4.052 -4.029 -6.448 1.00 0.00 O ATOM 349 CB SER A 26 -5.390 -6.751 -7.713 1.00 0.00 C ATOM 350 OG SER A 26 -5.113 -7.867 -6.885 1.00 0.00 O ATOM 0 H SER A 26 -3.181 -7.746 -8.278 1.00 0.00 H new ATOM 0 HA SER A 26 -4.343 -5.153 -8.697 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.165 -6.137 -7.254 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.781 -7.093 -8.671 1.00 0.00 H new ATOM 0 HG SER A 26 -5.933 -8.388 -6.753 1.00 0.00 H new ATOM 356 N HIS A 27 -3.048 -5.926 -5.773 1.00 0.00 N ATOM 357 CA HIS A 27 -2.609 -5.370 -4.498 1.00 0.00 C ATOM 358 C HIS A 27 -1.904 -4.032 -4.703 1.00 0.00 C ATOM 359 O HIS A 27 -2.151 -3.070 -3.974 1.00 0.00 O ATOM 360 CB HIS A 27 -1.674 -6.348 -3.786 1.00 0.00 C ATOM 361 CG HIS A 27 -2.388 -7.328 -2.907 1.00 0.00 C ATOM 362 ND1 HIS A 27 -1.820 -7.883 -1.781 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.634 -7.851 -2.995 1.00 0.00 C ATOM 364 CE1 HIS A 27 -2.684 -8.706 -1.214 1.00 0.00 C ATOM 365 NE2 HIS A 27 -3.793 -8.704 -1.931 1.00 0.00 N ATOM 0 H HIS A 27 -2.780 -6.899 -5.923 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.491 -5.205 -3.879 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.097 -6.895 -4.532 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.962 -5.784 -3.184 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.366 -7.637 -3.760 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.513 -9.282 -0.317 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.632 -9.248 -1.727 1.00 0.00 H new ATOM 373 N LEU A 28 -1.026 -3.978 -5.699 1.00 0.00 N ATOM 374 CA LEU A 28 -0.285 -2.758 -5.999 1.00 0.00 C ATOM 375 C LEU A 28 -1.179 -1.735 -6.695 1.00 0.00 C ATOM 376 O LEU A 28 -1.441 -0.659 -6.159 1.00 0.00 O ATOM 377 CB LEU A 28 0.925 -3.076 -6.879 1.00 0.00 C ATOM 378 CG LEU A 28 1.659 -1.873 -7.473 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.605 -1.267 -6.448 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.417 -2.277 -8.729 1.00 0.00 C ATOM 0 H LEU A 28 -0.810 -4.764 -6.312 1.00 0.00 H new ATOM 0 HA LEU A 28 0.060 -2.331 -5.057 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.636 -3.655 -6.289 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.595 -3.715 -7.698 1.00 0.00 H new ATOM 0 HG LEU A 28 0.921 -1.119 -7.746 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.119 -0.412 -6.888 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.037 -0.940 -5.577 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.338 -2.014 -6.143 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.933 -1.408 -9.138 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.146 -3.049 -8.482 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.716 -2.664 -9.469 1.00 0.00 H new ATOM 392 N ASN A 29 -1.644 -2.080 -7.891 1.00 0.00 N ATOM 393 CA ASN A 29 -2.510 -1.193 -8.659 1.00 0.00 C ATOM 394 C ASN A 29 -3.537 -0.518 -7.755 1.00 0.00 C ATOM 395 O ASN A 29 -3.874 0.650 -7.945 1.00 0.00 O ATOM 396 CB ASN A 29 -3.223 -1.974 -9.765 1.00 0.00 C ATOM 397 CG ASN A 29 -4.276 -1.144 -10.472 1.00 0.00 C ATOM 398 OD1 ASN A 29 -5.464 -1.468 -10.439 1.00 0.00 O ATOM 399 ND2 ASN A 29 -3.846 -0.065 -11.117 1.00 0.00 N ATOM 0 H ASN A 29 -1.436 -2.967 -8.349 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.888 -0.421 -9.112 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.489 -2.321 -10.492 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.690 -2.861 -9.337 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.509 0.532 -11.611 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -2.853 0.166 -11.118 1.00 0.00 H new ATOM 406 N ARG A 30 -4.030 -1.263 -6.770 1.00 0.00 N ATOM 407 CA ARG A 30 -5.019 -0.737 -5.837 1.00 0.00 C ATOM 408 C ARG A 30 -4.351 0.102 -4.752 1.00 0.00 C ATOM 409 O ARG A 30 -4.793 1.211 -4.449 1.00 0.00 O ATOM 410 CB ARG A 30 -5.808 -1.881 -5.198 1.00 0.00 C ATOM 411 CG ARG A 30 -6.587 -1.468 -3.960 1.00 0.00 C ATOM 412 CD ARG A 30 -7.839 -2.313 -3.782 1.00 0.00 C ATOM 413 NE ARG A 30 -8.481 -2.073 -2.492 1.00 0.00 N ATOM 414 CZ ARG A 30 -8.100 -2.656 -1.362 1.00 0.00 C ATOM 415 NH1 ARG A 30 -7.085 -3.509 -1.361 1.00 0.00 N ATOM 416 NH2 ARG A 30 -8.735 -2.387 -0.228 1.00 0.00 N ATOM 0 H ARG A 30 -3.761 -2.232 -6.598 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.704 -0.099 -6.395 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.501 -2.288 -5.934 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.119 -2.682 -4.932 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.952 -1.567 -3.080 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.864 -0.417 -4.037 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.543 -2.092 -4.584 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.580 -3.368 -3.867 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.265 -1.422 -2.458 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.594 -3.719 -2.230 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.795 -3.955 -0.491 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.517 -1.732 -0.224 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.441 -2.836 0.640 1.00 0.00 H new ATOM 430 N HIS A 31 -3.283 -0.435 -4.169 1.00 0.00 N ATOM 431 CA HIS A 31 -2.554 0.264 -3.118 1.00 0.00 C ATOM 432 C HIS A 31 -2.268 1.708 -3.522 1.00 0.00 C ATOM 433 O HIS A 31 -2.509 2.637 -2.751 1.00 0.00 O ATOM 434 CB HIS A 31 -1.243 -0.460 -2.810 1.00 0.00 C ATOM 435 CG HIS A 31 -0.171 0.442 -2.279 1.00 0.00 C ATOM 436 ND1 HIS A 31 0.017 0.677 -0.934 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.775 1.166 -2.922 1.00 0.00 C ATOM 438 CE1 HIS A 31 1.031 1.509 -0.772 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.509 1.820 -1.963 1.00 0.00 N ATOM 0 H HIS A 31 -2.904 -1.352 -4.407 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.176 0.272 -2.223 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.435 -1.249 -2.083 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.883 -0.944 -3.718 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.925 1.219 -3.990 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.405 1.873 0.174 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.295 2.444 -2.142 1.00 0.00 H new ATOM 447 N ARG A 32 -1.754 1.887 -4.734 1.00 0.00 N ATOM 448 CA ARG A 32 -1.434 3.217 -5.239 1.00 0.00 C ATOM 449 C ARG A 32 -2.556 4.203 -4.923 1.00 0.00 C ATOM 450 O ARG A 32 -2.330 5.410 -4.843 1.00 0.00 O ATOM 451 CB ARG A 32 -1.194 3.168 -6.749 1.00 0.00 C ATOM 452 CG ARG A 32 0.137 2.543 -7.134 1.00 0.00 C ATOM 453 CD ARG A 32 0.299 2.464 -8.644 1.00 0.00 C ATOM 454 NE ARG A 32 0.454 3.785 -9.247 1.00 0.00 N ATOM 455 CZ ARG A 32 0.500 3.993 -10.558 1.00 0.00 C ATOM 456 NH1 ARG A 32 0.404 2.972 -11.399 1.00 0.00 N ATOM 457 NH2 ARG A 32 0.643 5.225 -11.031 1.00 0.00 N ATOM 0 H ARG A 32 -1.550 1.128 -5.385 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.524 3.557 -4.744 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.000 2.604 -7.218 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.239 4.181 -7.149 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.952 3.129 -6.710 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.208 1.543 -6.706 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.168 1.852 -8.884 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.570 1.968 -9.076 1.00 0.00 H new ATOM 0 HE ARG A 32 0.531 4.592 -8.628 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.294 2.024 -11.040 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.440 3.135 -12.405 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.718 6.013 -10.388 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.678 5.384 -12.038 1.00 0.00 H new ATOM 471 N ARG A 33 -3.764 3.679 -4.745 1.00 0.00 N ATOM 472 CA ARG A 33 -4.921 4.512 -4.440 1.00 0.00 C ATOM 473 C ARG A 33 -4.630 5.434 -3.259 1.00 0.00 C ATOM 474 O ARG A 33 -5.045 6.593 -3.247 1.00 0.00 O ATOM 475 CB ARG A 33 -6.138 3.639 -4.132 1.00 0.00 C ATOM 476 CG ARG A 33 -6.106 3.015 -2.747 1.00 0.00 C ATOM 477 CD ARG A 33 -7.355 2.191 -2.477 1.00 0.00 C ATOM 478 NE ARG A 33 -7.571 1.975 -1.049 1.00 0.00 N ATOM 479 CZ ARG A 33 -7.974 2.926 -0.215 1.00 0.00 C ATOM 480 NH1 ARG A 33 -8.206 4.152 -0.663 1.00 0.00 N ATOM 481 NH2 ARG A 33 -8.148 2.651 1.072 1.00 0.00 N ATOM 0 H ARG A 33 -3.967 2.681 -4.807 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.136 5.126 -5.314 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.041 4.242 -4.229 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.203 2.846 -4.877 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.224 2.382 -2.653 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.017 3.800 -1.995 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.222 2.697 -2.902 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.270 1.228 -2.980 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.403 1.042 -0.672 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.075 4.367 -1.651 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.516 4.880 -0.019 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.972 1.709 1.420 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.458 3.382 1.712 1.00 0.00 H new ATOM 495 N ILE A 34 -3.917 4.910 -2.268 1.00 0.00 N ATOM 496 CA ILE A 34 -3.572 5.685 -1.083 1.00 0.00 C ATOM 497 C ILE A 34 -2.934 7.017 -1.464 1.00 0.00 C ATOM 498 O ILE A 34 -2.904 7.954 -0.666 1.00 0.00 O ATOM 499 CB ILE A 34 -2.607 4.911 -0.165 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.235 4.777 -0.829 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.177 3.540 0.167 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.119 4.473 0.146 1.00 0.00 C ATOM 0 H ILE A 34 -3.567 3.952 -2.262 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.502 5.870 -0.546 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.487 5.468 0.764 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.278 3.986 -1.577 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.004 5.702 -1.357 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.484 3.005 0.816 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.134 3.657 0.676 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.322 2.974 -0.753 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.824 4.392 -0.394 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.049 5.276 0.880 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.327 3.532 0.656 1.00 0.00 H new ATOM 514 N HIS A 35 -2.427 7.095 -2.691 1.00 0.00 N ATOM 515 CA HIS A 35 -1.792 8.313 -3.180 1.00 0.00 C ATOM 516 C HIS A 35 -2.765 9.132 -4.023 1.00 0.00 C ATOM 517 O HIS A 35 -2.433 9.569 -5.126 1.00 0.00 O ATOM 518 CB HIS A 35 -0.549 7.971 -4.002 1.00 0.00 C ATOM 519 CG HIS A 35 0.359 6.987 -3.332 1.00 0.00 C ATOM 520 ND1 HIS A 35 0.943 5.860 -3.802 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 0.761 7.105 -2.018 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 1.681 5.324 -2.775 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 1.554 6.095 -1.710 1.00 0.00 N flip ATOM 0 H HIS A 35 -2.444 6.329 -3.364 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.495 8.910 -2.318 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.860 7.568 -4.966 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.007 8.887 -4.204 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.852 5.479 -4.744 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.472 7.899 -1.346 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.269 4.420 -2.829 1.00 0.00 H new