USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 297 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 64 SER OG : rot 108:sc= 0.0195 USER MOD Set 1.2: A 80 THR OG1 : rot 160:sc= -2.44! USER MOD Single : A 13 GLN : amide:sc=-0.000786 X(o=-0.00079,f=0) USER MOD Single : A 15 ASN : amide:sc= -34.4! C(o=-34!,f=-43!) USER MOD Single : A 19 SER OG : rot -12:sc= 0.576! USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 27 GLN : amide:sc= -1.65! C(o=-1.7!,f=0.38!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -1.39 K(o=-1.4,f=-8.7!) USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.171 USER MOD Single : A 71 MET CE :methyl 145:sc= -0.714 (180deg=-2.29!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -7.34! C(o=-7.3!,f=-11!) USER MOD Single : A 79 HIS : no HE2:sc= -27! C(o=-27!,f=-32!) USER MOD Single : A 83 HIS : no HE2:sc= -2.63! K(o=-2.6!,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 147 N LEU A 12 4.688 2.049 -6.064 1.00 0.00 N ATOM 148 CA LEU A 12 6.078 1.875 -5.664 1.00 0.00 C ATOM 149 C LEU A 12 6.828 3.188 -5.757 1.00 0.00 C ATOM 150 O LEU A 12 6.528 4.030 -6.603 1.00 0.00 O ATOM 151 CB LEU A 12 6.767 0.825 -6.529 1.00 0.00 C ATOM 152 CG LEU A 12 6.405 -0.621 -6.202 1.00 0.00 C ATOM 153 CD1 LEU A 12 4.911 -0.753 -5.967 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.857 -1.535 -7.323 1.00 0.00 C ATOM 0 HA LEU A 12 6.086 1.534 -4.629 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.520 1.018 -7.573 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.846 0.945 -6.429 1.00 0.00 H new ATOM 0 HG LEU A 12 6.919 -0.916 -5.287 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.669 -1.790 -5.735 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.616 -0.116 -5.133 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.373 -0.447 -6.864 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.595 -2.565 -7.081 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.365 -1.244 -8.251 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.937 -1.455 -7.445 1.00 0.00 H new ATOM 166 N GLN A 13 7.804 3.360 -4.878 1.00 0.00 N ATOM 167 CA GLN A 13 8.592 4.576 -4.862 1.00 0.00 C ATOM 168 C GLN A 13 9.981 4.332 -5.397 1.00 0.00 C ATOM 169 O GLN A 13 10.978 4.748 -4.807 1.00 0.00 O ATOM 170 CB GLN A 13 8.679 5.130 -3.463 1.00 0.00 C ATOM 171 CG GLN A 13 7.759 6.313 -3.236 1.00 0.00 C ATOM 172 CD GLN A 13 7.609 6.673 -1.772 1.00 0.00 C ATOM 173 OE1 GLN A 13 8.595 6.863 -1.060 1.00 0.00 O ATOM 174 NE2 GLN A 13 6.365 6.771 -1.319 1.00 0.00 N ATOM 0 H GLN A 13 8.066 2.674 -4.170 1.00 0.00 H new ATOM 0 HA GLN A 13 8.094 5.301 -5.506 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.432 4.343 -2.751 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.707 5.432 -3.261 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.145 7.176 -3.779 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.777 6.088 -3.652 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.579 6.604 -1.947 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.195 7.013 -0.343 1.00 0.00 H new ATOM 183 N GLU A 14 10.016 3.650 -6.516 1.00 0.00 N ATOM 184 CA GLU A 14 11.267 3.309 -7.186 1.00 0.00 C ATOM 185 C GLU A 14 12.431 4.011 -6.535 1.00 0.00 C ATOM 186 O GLU A 14 12.567 5.232 -6.613 1.00 0.00 O ATOM 187 CB GLU A 14 11.231 3.670 -8.653 1.00 0.00 C ATOM 188 CG GLU A 14 12.497 3.280 -9.405 1.00 0.00 C ATOM 189 CD GLU A 14 13.001 4.390 -10.307 1.00 0.00 C ATOM 190 OE1 GLU A 14 12.278 5.395 -10.472 1.00 0.00 O ATOM 191 OE2 GLU A 14 14.118 4.255 -10.849 1.00 0.00 O ATOM 0 H GLU A 14 9.182 3.311 -6.996 1.00 0.00 H new ATOM 0 HA GLU A 14 11.392 2.230 -7.094 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.376 3.181 -9.119 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.076 4.744 -8.751 1.00 0.00 H new ATOM 0 HG2 GLU A 14 13.275 3.017 -8.688 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.301 2.390 -10.004 1.00 0.00 H new ATOM 198 N ASN A 15 13.256 3.236 -5.882 1.00 0.00 N ATOM 199 CA ASN A 15 14.407 3.789 -5.194 1.00 0.00 C ATOM 200 C ASN A 15 15.513 4.173 -6.163 1.00 0.00 C ATOM 201 O ASN A 15 16.125 3.323 -6.809 1.00 0.00 O ATOM 202 CB ASN A 15 14.904 2.871 -4.068 1.00 0.00 C ATOM 203 CG ASN A 15 16.204 2.155 -4.339 1.00 0.00 C ATOM 204 OD1 ASN A 15 17.008 2.554 -5.175 1.00 0.00 O ATOM 205 ND2 ASN A 15 16.409 1.082 -3.596 1.00 0.00 N ATOM 0 H ASN A 15 13.159 2.223 -5.808 1.00 0.00 H new ATOM 0 HA ASN A 15 14.080 4.711 -4.714 1.00 0.00 H new ATOM 0 HB2 ASN A 15 15.019 3.466 -3.162 1.00 0.00 H new ATOM 0 HB3 ASN A 15 14.135 2.126 -3.864 1.00 0.00 H new ATOM 0 HD21 ASN A 15 17.268 0.543 -3.704 1.00 0.00 H new ATOM 0 HD22 ASN A 15 15.708 0.792 -2.914 1.00 0.00 H new ATOM 212 N PRO A 16 15.779 5.488 -6.270 1.00 0.00 N ATOM 213 CA PRO A 16 16.816 6.022 -7.141 1.00 0.00 C ATOM 214 C PRO A 16 18.180 5.871 -6.492 1.00 0.00 C ATOM 215 O PRO A 16 19.188 6.377 -6.983 1.00 0.00 O ATOM 216 CB PRO A 16 16.449 7.507 -7.297 1.00 0.00 C ATOM 217 CG PRO A 16 15.206 7.720 -6.486 1.00 0.00 C ATOM 218 CD PRO A 16 15.099 6.559 -5.540 1.00 0.00 C ATOM 0 HA PRO A 16 16.870 5.504 -8.099 1.00 0.00 H new ATOM 0 HB2 PRO A 16 17.258 8.147 -6.944 1.00 0.00 H new ATOM 0 HB3 PRO A 16 16.278 7.757 -8.344 1.00 0.00 H new ATOM 0 HG2 PRO A 16 15.259 8.661 -5.938 1.00 0.00 H new ATOM 0 HG3 PRO A 16 14.329 7.775 -7.131 1.00 0.00 H new ATOM 0 HD2 PRO A 16 15.581 6.768 -4.585 1.00 0.00 H new ATOM 0 HD3 PRO A 16 14.061 6.307 -5.324 1.00 0.00 H new ATOM 226 N PHE A 17 18.183 5.148 -5.381 1.00 0.00 N ATOM 227 CA PHE A 17 19.388 4.878 -4.623 1.00 0.00 C ATOM 228 C PHE A 17 20.081 3.666 -5.196 1.00 0.00 C ATOM 229 O PHE A 17 21.231 3.726 -5.631 1.00 0.00 O ATOM 230 CB PHE A 17 19.034 4.599 -3.166 1.00 0.00 C ATOM 231 CG PHE A 17 20.116 4.986 -2.207 1.00 0.00 C ATOM 232 CD1 PHE A 17 21.380 5.301 -2.671 1.00 0.00 C ATOM 233 CD2 PHE A 17 19.869 5.037 -0.847 1.00 0.00 C ATOM 234 CE1 PHE A 17 22.384 5.664 -1.794 1.00 0.00 C ATOM 235 CE2 PHE A 17 20.868 5.397 0.038 1.00 0.00 C ATOM 236 CZ PHE A 17 22.127 5.713 -0.437 1.00 0.00 C ATOM 0 H PHE A 17 17.342 4.731 -4.981 1.00 0.00 H new ATOM 0 HA PHE A 17 20.044 5.746 -4.680 1.00 0.00 H new ATOM 0 HB2 PHE A 17 18.122 5.140 -2.911 1.00 0.00 H new ATOM 0 HB3 PHE A 17 18.818 3.537 -3.049 1.00 0.00 H new ATOM 0 HD1 PHE A 17 21.585 5.263 -3.731 1.00 0.00 H new ATOM 0 HD2 PHE A 17 18.886 4.793 -0.473 1.00 0.00 H new ATOM 0 HE1 PHE A 17 23.367 5.909 -2.168 1.00 0.00 H new ATOM 0 HE2 PHE A 17 20.665 5.431 1.098 1.00 0.00 H new ATOM 0 HZ PHE A 17 22.909 5.998 0.251 1.00 0.00 H new ATOM 246 N PHE A 18 19.357 2.562 -5.187 1.00 0.00 N ATOM 247 CA PHE A 18 19.875 1.313 -5.699 1.00 0.00 C ATOM 248 C PHE A 18 19.926 1.333 -7.224 1.00 0.00 C ATOM 249 O PHE A 18 20.655 0.557 -7.842 1.00 0.00 O ATOM 250 CB PHE A 18 18.996 0.170 -5.222 1.00 0.00 C ATOM 251 CG PHE A 18 19.458 -1.170 -5.700 1.00 0.00 C ATOM 252 CD1 PHE A 18 19.381 -1.501 -7.040 1.00 0.00 C ATOM 253 CD2 PHE A 18 19.984 -2.088 -4.810 1.00 0.00 C ATOM 254 CE1 PHE A 18 19.821 -2.732 -7.489 1.00 0.00 C ATOM 255 CE2 PHE A 18 20.431 -3.319 -5.251 1.00 0.00 C ATOM 256 CZ PHE A 18 20.349 -3.642 -6.592 1.00 0.00 C ATOM 0 H PHE A 18 18.404 2.508 -4.828 1.00 0.00 H new ATOM 0 HA PHE A 18 20.890 1.173 -5.327 1.00 0.00 H new ATOM 0 HB2 PHE A 18 18.971 0.171 -4.132 1.00 0.00 H new ATOM 0 HB3 PHE A 18 17.975 0.338 -5.565 1.00 0.00 H new ATOM 0 HD1 PHE A 18 18.973 -0.790 -7.743 1.00 0.00 H new ATOM 0 HD2 PHE A 18 20.046 -1.841 -3.761 1.00 0.00 H new ATOM 0 HE1 PHE A 18 19.753 -2.982 -8.537 1.00 0.00 H new ATOM 0 HE2 PHE A 18 20.844 -4.028 -4.548 1.00 0.00 H new ATOM 0 HZ PHE A 18 20.697 -4.604 -6.939 1.00 0.00 H new ATOM 266 N SER A 19 19.139 2.227 -7.815 1.00 0.00 N ATOM 267 CA SER A 19 19.067 2.370 -9.264 1.00 0.00 C ATOM 268 C SER A 19 20.286 1.770 -9.952 1.00 0.00 C ATOM 269 O SER A 19 21.418 2.201 -9.734 1.00 0.00 O ATOM 270 CB SER A 19 18.928 3.843 -9.646 1.00 0.00 C ATOM 271 OG SER A 19 20.198 4.449 -9.819 1.00 0.00 O ATOM 0 H SER A 19 18.535 2.871 -7.304 1.00 0.00 H new ATOM 0 HA SER A 19 18.187 1.823 -9.603 1.00 0.00 H new ATOM 0 HB2 SER A 19 18.352 3.930 -10.567 1.00 0.00 H new ATOM 0 HB3 SER A 19 18.372 4.372 -8.872 1.00 0.00 H new ATOM 0 HG SER A 19 20.894 3.856 -9.466 1.00 0.00 H new ATOM 277 N GLN A 20 20.034 0.776 -10.791 1.00 0.00 N ATOM 278 CA GLN A 20 21.093 0.105 -11.533 1.00 0.00 C ATOM 279 C GLN A 20 20.700 -0.049 -12.997 1.00 0.00 C ATOM 280 O GLN A 20 19.517 -0.128 -13.327 1.00 0.00 O ATOM 281 CB GLN A 20 21.387 -1.267 -10.921 1.00 0.00 C ATOM 282 CG GLN A 20 22.869 -1.593 -10.846 1.00 0.00 C ATOM 283 CD GLN A 20 23.266 -2.195 -9.512 1.00 0.00 C ATOM 284 OE1 GLN A 20 23.051 -1.595 -8.459 1.00 0.00 O ATOM 285 NE2 GLN A 20 23.847 -3.388 -9.551 1.00 0.00 N ATOM 0 H GLN A 20 19.099 0.414 -10.976 1.00 0.00 H new ATOM 0 HA GLN A 20 21.994 0.715 -11.474 1.00 0.00 H new ATOM 0 HB2 GLN A 20 20.963 -1.307 -9.917 1.00 0.00 H new ATOM 0 HB3 GLN A 20 20.884 -2.034 -11.510 1.00 0.00 H new ATOM 0 HG2 GLN A 20 23.125 -2.289 -11.645 1.00 0.00 H new ATOM 0 HG3 GLN A 20 23.446 -0.684 -11.017 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.006 -3.849 -10.447 1.00 0.00 H new ATOM 0 HE22 GLN A 20 24.135 -3.844 -8.685 1.00 0.00 H new ATOM 294 N PRO A 21 21.692 -0.095 -13.897 1.00 0.00 N ATOM 295 CA PRO A 21 21.448 -0.242 -15.333 1.00 0.00 C ATOM 296 C PRO A 21 20.424 -1.329 -15.628 1.00 0.00 C ATOM 297 O PRO A 21 20.778 -2.486 -15.860 1.00 0.00 O ATOM 298 CB PRO A 21 22.821 -0.630 -15.877 1.00 0.00 C ATOM 299 CG PRO A 21 23.787 0.007 -14.937 1.00 0.00 C ATOM 300 CD PRO A 21 23.129 -0.012 -13.582 1.00 0.00 C ATOM 0 HA PRO A 21 21.038 0.663 -15.782 1.00 0.00 H new ATOM 0 HB2 PRO A 21 22.947 -1.712 -15.903 1.00 0.00 H new ATOM 0 HB3 PRO A 21 22.961 -0.269 -16.896 1.00 0.00 H new ATOM 0 HG2 PRO A 21 24.730 -0.539 -14.919 1.00 0.00 H new ATOM 0 HG3 PRO A 21 24.015 1.027 -15.245 1.00 0.00 H new ATOM 0 HD2 PRO A 21 23.459 -0.864 -12.988 1.00 0.00 H new ATOM 0 HD3 PRO A 21 23.363 0.886 -13.010 1.00 0.00 H new ATOM 308 N GLY A 22 19.150 -0.952 -15.609 1.00 0.00 N ATOM 309 CA GLY A 22 18.091 -1.906 -15.866 1.00 0.00 C ATOM 310 C GLY A 22 17.440 -2.394 -14.592 1.00 0.00 C ATOM 311 O GLY A 22 16.780 -3.434 -14.581 1.00 0.00 O ATOM 0 H GLY A 22 18.833 -0.001 -15.420 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.337 -1.446 -16.504 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.496 -2.757 -16.414 1.00 0.00 H new ATOM 315 N ALA A 23 17.630 -1.644 -13.512 1.00 0.00 N ATOM 316 CA ALA A 23 17.059 -2.011 -12.227 1.00 0.00 C ATOM 317 C ALA A 23 16.923 -0.809 -11.322 1.00 0.00 C ATOM 318 O ALA A 23 17.860 -0.390 -10.643 1.00 0.00 O ATOM 319 CB ALA A 23 17.890 -3.105 -11.584 1.00 0.00 C ATOM 0 H ALA A 23 18.174 -0.781 -13.503 1.00 0.00 H new ATOM 0 HA ALA A 23 16.053 -2.398 -12.391 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.455 -3.374 -10.621 1.00 0.00 H new ATOM 0 HB2 ALA A 23 17.904 -3.980 -12.233 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.909 -2.748 -11.435 1.00 0.00 H new ATOM 325 N PRO A 24 15.724 -0.240 -11.342 1.00 0.00 N ATOM 326 CA PRO A 24 15.345 0.929 -10.592 1.00 0.00 C ATOM 327 C PRO A 24 14.485 0.588 -9.387 1.00 0.00 C ATOM 328 O PRO A 24 13.261 0.686 -9.435 1.00 0.00 O ATOM 329 CB PRO A 24 14.536 1.679 -11.646 1.00 0.00 C ATOM 330 CG PRO A 24 13.973 0.618 -12.556 1.00 0.00 C ATOM 331 CD PRO A 24 14.600 -0.684 -12.153 1.00 0.00 C ATOM 0 HA PRO A 24 16.186 1.479 -10.170 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.739 2.264 -11.186 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.165 2.377 -12.199 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.888 0.568 -12.465 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.195 0.847 -13.598 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.911 -1.311 -11.587 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.924 -1.265 -13.016 1.00 0.00 H new ATOM 339 N ILE A 25 15.146 0.167 -8.323 1.00 0.00 N ATOM 340 CA ILE A 25 14.508 -0.222 -7.089 1.00 0.00 C ATOM 341 C ILE A 25 13.225 0.518 -6.772 1.00 0.00 C ATOM 342 O ILE A 25 12.745 1.331 -7.553 1.00 0.00 O ATOM 343 CB ILE A 25 15.491 -0.060 -5.943 1.00 0.00 C ATOM 344 CG1 ILE A 25 16.617 -1.021 -6.172 1.00 0.00 C ATOM 345 CG2 ILE A 25 14.814 -0.372 -4.633 1.00 0.00 C ATOM 346 CD1 ILE A 25 16.089 -2.352 -6.599 1.00 0.00 C ATOM 0 H ILE A 25 16.162 0.086 -8.298 1.00 0.00 H new ATOM 0 HA ILE A 25 14.216 -1.264 -7.220 1.00 0.00 H new ATOM 0 HB ILE A 25 15.861 0.965 -5.902 1.00 0.00 H new ATOM 0 HG12 ILE A 25 17.289 -0.628 -6.935 1.00 0.00 H new ATOM 0 HG13 ILE A 25 17.201 -1.131 -5.258 1.00 0.00 H new ATOM 0 HG21 ILE A 25 15.527 -0.253 -3.817 1.00 0.00 H new ATOM 0 HG22 ILE A 25 13.976 0.310 -4.485 1.00 0.00 H new ATOM 0 HG23 ILE A 25 14.448 -1.399 -4.648 1.00 0.00 H new ATOM 0 HD11 ILE A 25 16.920 -3.038 -6.761 1.00 0.00 H new ATOM 0 HD12 ILE A 25 15.436 -2.750 -5.823 1.00 0.00 H new ATOM 0 HD13 ILE A 25 15.525 -2.240 -7.525 1.00 0.00 H new ATOM 358 N LEU A 26 12.643 0.151 -5.629 1.00 0.00 N ATOM 359 CA LEU A 26 11.373 0.675 -5.194 1.00 0.00 C ATOM 360 C LEU A 26 11.191 0.603 -3.702 1.00 0.00 C ATOM 361 O LEU A 26 12.138 0.613 -2.929 1.00 0.00 O ATOM 362 CB LEU A 26 10.336 -0.194 -5.849 1.00 0.00 C ATOM 363 CG LEU A 26 10.935 -1.137 -6.874 1.00 0.00 C ATOM 364 CD1 LEU A 26 10.124 -2.409 -6.962 1.00 0.00 C ATOM 365 CD2 LEU A 26 11.032 -0.461 -8.228 1.00 0.00 C ATOM 0 H LEU A 26 13.053 -0.524 -4.983 1.00 0.00 H new ATOM 0 HA LEU A 26 11.298 1.728 -5.464 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.817 -0.774 -5.086 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.590 0.437 -6.332 1.00 0.00 H new ATOM 0 HG LEU A 26 11.943 -1.400 -6.554 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.569 -3.074 -7.703 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.115 -2.903 -5.990 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.102 -2.169 -7.257 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.464 -1.154 -8.950 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.036 -0.166 -8.559 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.665 0.423 -8.149 1.00 0.00 H new ATOM 377 N GLN A 27 9.936 0.532 -3.334 1.00 0.00 N ATOM 378 CA GLN A 27 9.536 0.440 -1.936 1.00 0.00 C ATOM 379 C GLN A 27 8.128 1.000 -1.732 1.00 0.00 C ATOM 380 O GLN A 27 7.935 1.997 -1.038 1.00 0.00 O ATOM 381 CB GLN A 27 10.562 1.153 -1.048 1.00 0.00 C ATOM 382 CG GLN A 27 10.039 1.533 0.329 1.00 0.00 C ATOM 383 CD GLN A 27 10.022 3.034 0.550 1.00 0.00 C ATOM 384 OE1 GLN A 27 9.092 3.724 0.134 1.00 0.00 O ATOM 385 NE2 GLN A 27 11.057 3.546 1.207 1.00 0.00 N ATOM 0 H GLN A 27 9.155 0.536 -3.990 1.00 0.00 H new ATOM 0 HA GLN A 27 9.509 -0.610 -1.646 1.00 0.00 H new ATOM 0 HB2 GLN A 27 11.432 0.508 -0.928 1.00 0.00 H new ATOM 0 HB3 GLN A 27 10.901 2.055 -1.557 1.00 0.00 H new ATOM 0 HG2 GLN A 27 9.030 1.139 0.452 1.00 0.00 H new ATOM 0 HG3 GLN A 27 10.660 1.064 1.092 1.00 0.00 H new ATOM 0 HE21 GLN A 27 11.806 2.936 1.534 1.00 0.00 H new ATOM 0 HE22 GLN A 27 11.103 4.549 1.385 1.00 0.00 H new ATOM 394 N CYS A 28 7.158 0.335 -2.363 1.00 0.00 N ATOM 395 CA CYS A 28 5.744 0.719 -2.298 1.00 0.00 C ATOM 396 C CYS A 28 5.567 2.162 -1.839 1.00 0.00 C ATOM 397 O CYS A 28 5.824 2.499 -0.683 1.00 0.00 O ATOM 398 CB CYS A 28 4.953 -0.225 -1.384 1.00 0.00 C ATOM 399 SG CYS A 28 3.343 -0.747 -2.073 1.00 0.00 S ATOM 0 H CYS A 28 7.331 -0.490 -2.937 1.00 0.00 H new ATOM 0 HA CYS A 28 5.349 0.637 -3.311 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.556 -1.111 -1.184 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.785 0.269 -0.427 1.00 0.00 H new ATOM 892 N VAL A 61 1.530 -4.333 0.516 1.00 0.00 N ATOM 893 CA VAL A 61 2.713 -5.061 0.958 1.00 0.00 C ATOM 894 C VAL A 61 3.347 -5.804 -0.211 1.00 0.00 C ATOM 895 O VAL A 61 3.415 -7.033 -0.211 1.00 0.00 O ATOM 896 CB VAL A 61 2.369 -6.072 2.069 1.00 0.00 C ATOM 897 CG1 VAL A 61 1.462 -7.169 1.533 1.00 0.00 C ATOM 898 CG2 VAL A 61 3.635 -6.664 2.666 1.00 0.00 C ATOM 0 HA VAL A 61 3.416 -4.329 1.355 1.00 0.00 H new ATOM 0 HB VAL A 61 1.835 -5.544 2.859 1.00 0.00 H new ATOM 0 HG11 VAL A 61 1.231 -7.873 2.333 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.538 -6.727 1.160 1.00 0.00 H new ATOM 0 HG13 VAL A 61 1.966 -7.694 0.722 1.00 0.00 H new ATOM 0 HG21 VAL A 61 3.370 -7.375 3.448 1.00 0.00 H new ATOM 0 HG22 VAL A 61 4.200 -7.175 1.887 1.00 0.00 H new ATOM 0 HG23 VAL A 61 4.244 -5.866 3.092 1.00 0.00 H new ATOM 908 N ALA A 62 3.796 -5.047 -1.213 1.00 0.00 N ATOM 909 CA ALA A 62 4.411 -5.625 -2.405 1.00 0.00 C ATOM 910 C ALA A 62 3.938 -7.056 -2.635 1.00 0.00 C ATOM 911 O ALA A 62 4.442 -7.991 -2.013 1.00 0.00 O ATOM 912 CB ALA A 62 5.927 -5.580 -2.313 1.00 0.00 C ATOM 0 H ALA A 62 3.744 -4.028 -1.221 1.00 0.00 H new ATOM 0 HA ALA A 62 4.098 -5.022 -3.258 1.00 0.00 H new ATOM 0 HB1 ALA A 62 6.359 -6.017 -3.213 1.00 0.00 H new ATOM 0 HB2 ALA A 62 6.255 -4.545 -2.218 1.00 0.00 H new ATOM 0 HB3 ALA A 62 6.256 -6.146 -1.441 1.00 0.00 H new ATOM 918 N LYS A 63 2.980 -7.227 -3.541 1.00 0.00 N ATOM 919 CA LYS A 63 2.466 -8.549 -3.853 1.00 0.00 C ATOM 920 C LYS A 63 3.628 -9.487 -4.104 1.00 0.00 C ATOM 921 O LYS A 63 3.573 -10.680 -3.803 1.00 0.00 O ATOM 922 CB LYS A 63 1.568 -8.498 -5.086 1.00 0.00 C ATOM 923 CG LYS A 63 0.982 -9.849 -5.455 1.00 0.00 C ATOM 924 CD LYS A 63 0.984 -10.065 -6.959 1.00 0.00 C ATOM 925 CE LYS A 63 -0.134 -11.002 -7.387 1.00 0.00 C ATOM 926 NZ LYS A 63 -0.274 -11.060 -8.867 1.00 0.00 N ATOM 0 H LYS A 63 2.548 -6.468 -4.068 1.00 0.00 H new ATOM 0 HA LYS A 63 1.875 -8.909 -3.011 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.756 -7.793 -4.907 1.00 0.00 H new ATOM 0 HB3 LYS A 63 2.142 -8.115 -5.930 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.556 -10.640 -4.972 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.038 -9.920 -5.078 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.871 -9.107 -7.466 1.00 0.00 H new ATOM 0 HD3 LYS A 63 1.945 -10.478 -7.267 1.00 0.00 H new ATOM 0 HE2 LYS A 63 0.063 -12.002 -7.002 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.074 -10.670 -6.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -1.047 -11.709 -9.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -0.488 -10.110 -9.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 0.614 -11.401 -9.287 1.00 0.00 H new ATOM 940 N SER A 64 4.687 -8.911 -4.647 1.00 0.00 N ATOM 941 CA SER A 64 5.906 -9.648 -4.944 1.00 0.00 C ATOM 942 C SER A 64 7.094 -8.703 -4.897 1.00 0.00 C ATOM 943 O SER A 64 7.177 -7.763 -5.687 1.00 0.00 O ATOM 944 CB SER A 64 5.826 -10.311 -6.317 1.00 0.00 C ATOM 945 OG SER A 64 4.601 -10.009 -6.965 1.00 0.00 O ATOM 0 H SER A 64 4.727 -7.922 -4.894 1.00 0.00 H new ATOM 0 HA SER A 64 6.028 -10.431 -4.195 1.00 0.00 H new ATOM 0 HB2 SER A 64 6.659 -9.975 -6.935 1.00 0.00 H new ATOM 0 HB3 SER A 64 5.926 -11.391 -6.208 1.00 0.00 H new ATOM 0 HG SER A 64 4.766 -9.386 -7.703 1.00 0.00 H new ATOM 951 N TYR A 65 8.001 -8.937 -3.961 1.00 0.00 N ATOM 952 CA TYR A 65 9.163 -8.075 -3.817 1.00 0.00 C ATOM 953 C TYR A 65 10.401 -8.670 -4.451 1.00 0.00 C ATOM 954 O TYR A 65 10.504 -9.880 -4.651 1.00 0.00 O ATOM 955 CB TYR A 65 9.458 -7.802 -2.341 1.00 0.00 C ATOM 956 CG TYR A 65 9.165 -8.968 -1.426 1.00 0.00 C ATOM 957 CD1 TYR A 65 9.951 -10.112 -1.459 1.00 0.00 C ATOM 958 CD2 TYR A 65 8.111 -8.920 -0.524 1.00 0.00 C ATOM 959 CE1 TYR A 65 9.693 -11.178 -0.619 1.00 0.00 C ATOM 960 CE2 TYR A 65 7.846 -9.981 0.319 1.00 0.00 C ATOM 961 CZ TYR A 65 8.639 -11.107 0.268 1.00 0.00 C ATOM 962 OH TYR A 65 8.378 -12.166 1.107 1.00 0.00 O ATOM 0 H TYR A 65 7.956 -9.709 -3.296 1.00 0.00 H new ATOM 0 HA TYR A 65 8.919 -7.145 -4.331 1.00 0.00 H new ATOM 0 HB2 TYR A 65 10.508 -7.527 -2.236 1.00 0.00 H new ATOM 0 HB3 TYR A 65 8.870 -6.943 -2.017 1.00 0.00 H new ATOM 0 HD1 TYR A 65 10.777 -10.169 -2.152 1.00 0.00 H new ATOM 0 HD2 TYR A 65 7.488 -8.039 -0.481 1.00 0.00 H new ATOM 0 HE1 TYR A 65 10.313 -12.062 -0.657 1.00 0.00 H new ATOM 0 HE2 TYR A 65 7.022 -9.929 1.015 1.00 0.00 H new ATOM 0 HH TYR A 65 7.603 -11.955 1.669 1.00 0.00 H new ATOM 972 N ASN A 66 11.362 -7.799 -4.717 1.00 0.00 N ATOM 973 CA ASN A 66 12.635 -8.217 -5.276 1.00 0.00 C ATOM 974 C ASN A 66 13.730 -7.601 -4.444 1.00 0.00 C ATOM 975 O ASN A 66 14.824 -7.292 -4.916 1.00 0.00 O ATOM 976 CB ASN A 66 12.764 -7.808 -6.734 1.00 0.00 C ATOM 977 CG ASN A 66 12.657 -8.987 -7.682 1.00 0.00 C ATOM 978 OD1 ASN A 66 11.572 -9.316 -8.161 1.00 0.00 O ATOM 979 ND2 ASN A 66 13.786 -9.631 -7.956 1.00 0.00 N ATOM 0 H ASN A 66 11.282 -6.795 -4.554 1.00 0.00 H new ATOM 0 HA ASN A 66 12.709 -9.304 -5.251 1.00 0.00 H new ATOM 0 HB2 ASN A 66 11.987 -7.082 -6.974 1.00 0.00 H new ATOM 0 HB3 ASN A 66 13.722 -7.311 -6.885 1.00 0.00 H new ATOM 0 HD21 ASN A 66 13.776 -10.433 -8.586 1.00 0.00 H new ATOM 0 HD22 ASN A 66 14.663 -9.324 -7.536 1.00 0.00 H new ATOM 986 N ARG A 67 13.373 -7.432 -3.191 1.00 0.00 N ATOM 987 CA ARG A 67 14.237 -6.848 -2.177 1.00 0.00 C ATOM 988 C ARG A 67 15.680 -6.784 -2.645 1.00 0.00 C ATOM 989 O ARG A 67 16.284 -7.793 -3.009 1.00 0.00 O ATOM 990 CB ARG A 67 14.124 -7.649 -0.883 1.00 0.00 C ATOM 991 CG ARG A 67 14.030 -9.136 -1.123 1.00 0.00 C ATOM 992 CD ARG A 67 14.226 -9.928 0.161 1.00 0.00 C ATOM 993 NE ARG A 67 13.901 -9.138 1.348 1.00 0.00 N ATOM 994 CZ ARG A 67 13.382 -9.652 2.460 1.00 0.00 C ATOM 995 NH1 ARG A 67 13.147 -10.954 2.547 1.00 0.00 N ATOM 996 NH2 ARG A 67 13.104 -8.861 3.488 1.00 0.00 N ATOM 0 H ARG A 67 12.455 -7.701 -2.836 1.00 0.00 H new ATOM 0 HA ARG A 67 13.910 -5.824 -1.995 1.00 0.00 H new ATOM 0 HB2 ARG A 67 14.990 -7.441 -0.255 1.00 0.00 H new ATOM 0 HB3 ARG A 67 13.244 -7.318 -0.332 1.00 0.00 H new ATOM 0 HG2 ARG A 67 13.057 -9.374 -1.552 1.00 0.00 H new ATOM 0 HG3 ARG A 67 14.782 -9.435 -1.853 1.00 0.00 H new ATOM 0 HD2 ARG A 67 13.599 -10.819 0.136 1.00 0.00 H new ATOM 0 HD3 ARG A 67 15.260 -10.267 0.223 1.00 0.00 H new ATOM 0 HE ARG A 67 14.083 -8.135 1.322 1.00 0.00 H new ATOM 0 HH11 ARG A 67 13.364 -11.565 1.760 1.00 0.00 H new ATOM 0 HH12 ARG A 67 12.749 -11.344 3.401 1.00 0.00 H new ATOM 0 HH21 ARG A 67 13.288 -7.860 3.425 1.00 0.00 H new ATOM 0 HH22 ARG A 67 12.706 -9.254 4.341 1.00 0.00 H new ATOM 1010 N VAL A 68 16.214 -5.577 -2.634 1.00 0.00 N ATOM 1011 CA VAL A 68 17.584 -5.333 -3.059 1.00 0.00 C ATOM 1012 C VAL A 68 18.338 -4.514 -2.020 1.00 0.00 C ATOM 1013 O VAL A 68 18.929 -3.484 -2.343 1.00 0.00 O ATOM 1014 CB VAL A 68 17.632 -4.583 -4.408 1.00 0.00 C ATOM 1015 CG1 VAL A 68 16.761 -5.267 -5.453 1.00 0.00 C ATOM 1016 CG2 VAL A 68 17.204 -3.132 -4.235 1.00 0.00 C ATOM 0 H VAL A 68 15.715 -4.740 -2.332 1.00 0.00 H new ATOM 0 HA VAL A 68 18.057 -6.308 -3.174 1.00 0.00 H new ATOM 0 HB VAL A 68 18.664 -4.604 -4.759 1.00 0.00 H new ATOM 0 HG11 VAL A 68 16.817 -4.715 -6.391 1.00 0.00 H new ATOM 0 HG12 VAL A 68 17.114 -6.286 -5.611 1.00 0.00 H new ATOM 0 HG13 VAL A 68 15.728 -5.291 -5.107 1.00 0.00 H new ATOM 0 HG21 VAL A 68 17.246 -2.623 -5.198 1.00 0.00 H new ATOM 0 HG22 VAL A 68 16.185 -3.097 -3.850 1.00 0.00 H new ATOM 0 HG23 VAL A 68 17.875 -2.636 -3.533 1.00 0.00 H new ATOM 1026 N THR A 69 18.310 -4.972 -0.773 1.00 0.00 N ATOM 1027 CA THR A 69 18.986 -4.268 0.311 1.00 0.00 C ATOM 1028 C THR A 69 20.052 -3.329 -0.232 1.00 0.00 C ATOM 1029 O THR A 69 21.025 -3.764 -0.849 1.00 0.00 O ATOM 1030 CB THR A 69 19.636 -5.234 1.289 1.00 0.00 C ATOM 1031 OG1 THR A 69 18.658 -5.963 2.009 1.00 0.00 O ATOM 1032 CG2 THR A 69 20.515 -4.516 2.289 1.00 0.00 C ATOM 0 H THR A 69 17.828 -5.825 -0.488 1.00 0.00 H new ATOM 0 HA THR A 69 18.223 -3.693 0.836 1.00 0.00 H new ATOM 0 HB THR A 69 20.246 -5.911 0.691 1.00 0.00 H new ATOM 0 HG1 THR A 69 19.100 -6.579 2.630 1.00 0.00 H new ATOM 0 HG21 THR A 69 20.960 -5.242 2.969 1.00 0.00 H new ATOM 0 HG22 THR A 69 21.305 -3.981 1.761 1.00 0.00 H new ATOM 0 HG23 THR A 69 19.914 -3.807 2.858 1.00 0.00 H new ATOM 1040 N VAL A 70 19.864 -2.045 0.004 1.00 0.00 N ATOM 1041 CA VAL A 70 20.813 -1.039 -0.459 1.00 0.00 C ATOM 1042 C VAL A 70 21.536 -0.372 0.682 1.00 0.00 C ATOM 1043 O VAL A 70 21.579 -0.871 1.807 1.00 0.00 O ATOM 1044 CB VAL A 70 20.146 0.072 -1.280 1.00 0.00 C ATOM 1045 CG1 VAL A 70 20.924 0.325 -2.562 1.00 0.00 C ATOM 1046 CG2 VAL A 70 18.691 -0.260 -1.574 1.00 0.00 C ATOM 0 H VAL A 70 19.064 -1.669 0.513 1.00 0.00 H new ATOM 0 HA VAL A 70 21.514 -1.592 -1.084 1.00 0.00 H new ATOM 0 HB VAL A 70 20.158 0.988 -0.689 1.00 0.00 H new ATOM 0 HG11 VAL A 70 20.437 1.116 -3.133 1.00 0.00 H new ATOM 0 HG12 VAL A 70 21.942 0.628 -2.316 1.00 0.00 H new ATOM 0 HG13 VAL A 70 20.951 -0.588 -3.157 1.00 0.00 H new ATOM 0 HG21 VAL A 70 18.245 0.546 -2.157 1.00 0.00 H new ATOM 0 HG22 VAL A 70 18.637 -1.190 -2.140 1.00 0.00 H new ATOM 0 HG23 VAL A 70 18.147 -0.374 -0.636 1.00 0.00 H new ATOM 1056 N MET A 71 22.115 0.765 0.355 1.00 0.00 N ATOM 1057 CA MET A 71 22.868 1.545 1.307 1.00 0.00 C ATOM 1058 C MET A 71 22.247 1.489 2.690 1.00 0.00 C ATOM 1059 O MET A 71 21.025 1.500 2.838 1.00 0.00 O ATOM 1060 CB MET A 71 22.994 2.989 0.840 1.00 0.00 C ATOM 1061 CG MET A 71 24.301 3.254 0.123 1.00 0.00 C ATOM 1062 SD MET A 71 25.058 4.820 0.598 1.00 0.00 S ATOM 1063 CE MET A 71 25.006 4.698 2.385 1.00 0.00 C ATOM 0 H MET A 71 22.075 1.172 -0.579 1.00 0.00 H new ATOM 0 HA MET A 71 23.865 1.109 1.371 1.00 0.00 H new ATOM 0 HB2 MET A 71 22.164 3.226 0.175 1.00 0.00 H new ATOM 0 HB3 MET A 71 22.914 3.654 1.700 1.00 0.00 H new ATOM 0 HG2 MET A 71 24.996 2.442 0.334 1.00 0.00 H new ATOM 0 HG3 MET A 71 24.126 3.253 -0.953 1.00 0.00 H new ATOM 0 HE1 MET A 71 25.891 5.173 2.808 1.00 0.00 H new ATOM 0 HE2 MET A 71 24.112 5.198 2.758 1.00 0.00 H new ATOM 0 HE3 MET A 71 24.983 3.648 2.678 1.00 0.00 H new ATOM 1073 N GLY A 72 23.102 1.423 3.701 1.00 0.00 N ATOM 1074 CA GLY A 72 22.626 1.360 5.063 1.00 0.00 C ATOM 1075 C GLY A 72 21.698 0.185 5.290 1.00 0.00 C ATOM 1076 O GLY A 72 21.038 0.096 6.326 1.00 0.00 O ATOM 0 H GLY A 72 24.117 1.412 3.600 1.00 0.00 H new ATOM 0 HA2 GLY A 72 23.477 1.285 5.740 1.00 0.00 H new ATOM 0 HA3 GLY A 72 22.104 2.285 5.307 1.00 0.00 H new ATOM 1080 N GLY A 73 21.642 -0.717 4.314 1.00 0.00 N ATOM 1081 CA GLY A 73 20.782 -1.875 4.426 1.00 0.00 C ATOM 1082 C GLY A 73 19.340 -1.541 4.114 1.00 0.00 C ATOM 1083 O GLY A 73 18.455 -1.746 4.943 1.00 0.00 O ATOM 0 H GLY A 73 22.179 -0.664 3.448 1.00 0.00 H new ATOM 0 HA2 GLY A 73 21.130 -2.652 3.745 1.00 0.00 H new ATOM 0 HA3 GLY A 73 20.850 -2.281 5.435 1.00 0.00 H new ATOM 1087 N PHE A 74 19.104 -1.014 2.919 1.00 0.00 N ATOM 1088 CA PHE A 74 17.756 -0.641 2.506 1.00 0.00 C ATOM 1089 C PHE A 74 17.096 -1.745 1.694 1.00 0.00 C ATOM 1090 O PHE A 74 17.445 -1.974 0.537 1.00 0.00 O ATOM 1091 CB PHE A 74 17.781 0.644 1.686 1.00 0.00 C ATOM 1092 CG PHE A 74 18.083 1.872 2.497 1.00 0.00 C ATOM 1093 CD1 PHE A 74 18.638 1.763 3.761 1.00 0.00 C ATOM 1094 CD2 PHE A 74 17.814 3.135 1.994 1.00 0.00 C ATOM 1095 CE1 PHE A 74 18.919 2.890 4.509 1.00 0.00 C ATOM 1096 CE2 PHE A 74 18.092 4.266 2.737 1.00 0.00 C ATOM 1097 CZ PHE A 74 18.646 4.144 3.997 1.00 0.00 C ATOM 0 H PHE A 74 19.826 -0.835 2.220 1.00 0.00 H new ATOM 0 HA PHE A 74 17.173 -0.481 3.413 1.00 0.00 H new ATOM 0 HB2 PHE A 74 18.528 0.547 0.898 1.00 0.00 H new ATOM 0 HB3 PHE A 74 16.815 0.771 1.196 1.00 0.00 H new ATOM 0 HD1 PHE A 74 18.854 0.786 4.167 1.00 0.00 H new ATOM 0 HD2 PHE A 74 17.382 3.236 1.009 1.00 0.00 H new ATOM 0 HE1 PHE A 74 19.352 2.791 5.493 1.00 0.00 H new ATOM 0 HE2 PHE A 74 17.877 5.244 2.334 1.00 0.00 H new ATOM 0 HZ PHE A 74 18.865 5.026 4.580 1.00 0.00 H new ATOM 1107 N LYS A 75 16.128 -2.411 2.305 1.00 0.00 N ATOM 1108 CA LYS A 75 15.400 -3.485 1.641 1.00 0.00 C ATOM 1109 C LYS A 75 14.096 -2.963 1.052 1.00 0.00 C ATOM 1110 O LYS A 75 13.099 -2.798 1.755 1.00 0.00 O ATOM 1111 CB LYS A 75 15.123 -4.631 2.612 1.00 0.00 C ATOM 1112 CG LYS A 75 16.292 -4.940 3.529 1.00 0.00 C ATOM 1113 CD LYS A 75 15.941 -4.655 4.977 1.00 0.00 C ATOM 1114 CE LYS A 75 17.077 -3.951 5.697 1.00 0.00 C ATOM 1115 NZ LYS A 75 17.153 -4.340 7.132 1.00 0.00 N ATOM 0 H LYS A 75 15.827 -2.227 3.262 1.00 0.00 H new ATOM 0 HA LYS A 75 16.020 -3.865 0.829 1.00 0.00 H new ATOM 0 HB2 LYS A 75 14.252 -4.382 3.218 1.00 0.00 H new ATOM 0 HB3 LYS A 75 14.870 -5.526 2.043 1.00 0.00 H new ATOM 0 HG2 LYS A 75 16.577 -5.986 3.420 1.00 0.00 H new ATOM 0 HG3 LYS A 75 17.155 -4.342 3.237 1.00 0.00 H new ATOM 0 HD2 LYS A 75 15.044 -4.038 5.020 1.00 0.00 H new ATOM 0 HD3 LYS A 75 15.710 -5.590 5.487 1.00 0.00 H new ATOM 0 HE2 LYS A 75 18.021 -4.190 5.206 1.00 0.00 H new ATOM 0 HE3 LYS A 75 16.942 -2.872 5.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 17.942 -3.837 7.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 16.263 -4.089 7.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 17.308 -5.366 7.206 1.00 0.00 H new ATOM 1129 N VAL A 76 14.127 -2.697 -0.244 1.00 0.00 N ATOM 1130 CA VAL A 76 12.971 -2.179 -0.969 1.00 0.00 C ATOM 1131 C VAL A 76 12.103 -3.283 -1.463 1.00 0.00 C ATOM 1132 O VAL A 76 11.282 -3.085 -2.360 1.00 0.00 O ATOM 1133 CB VAL A 76 13.442 -1.397 -2.202 1.00 0.00 C ATOM 1134 CG1 VAL A 76 14.118 -0.102 -1.772 1.00 0.00 C ATOM 1135 CG2 VAL A 76 14.409 -2.297 -2.960 1.00 0.00 C ATOM 0 H VAL A 76 14.953 -2.833 -0.826 1.00 0.00 H new ATOM 0 HA VAL A 76 12.414 -1.545 -0.279 1.00 0.00 H new ATOM 0 HB VAL A 76 12.603 -1.125 -2.842 1.00 0.00 H new ATOM 0 HG11 VAL A 76 14.449 0.446 -2.654 1.00 0.00 H new ATOM 0 HG12 VAL A 76 13.411 0.508 -1.210 1.00 0.00 H new ATOM 0 HG13 VAL A 76 14.979 -0.332 -1.144 1.00 0.00 H new ATOM 0 HG21 VAL A 76 14.770 -1.778 -3.848 1.00 0.00 H new ATOM 0 HG22 VAL A 76 15.253 -2.546 -2.318 1.00 0.00 H new ATOM 0 HG23 VAL A 76 13.897 -3.212 -3.258 1.00 0.00 H new ATOM 1145 N GLU A 77 12.319 -4.450 -0.914 1.00 0.00 N ATOM 1146 CA GLU A 77 11.581 -5.618 -1.361 1.00 0.00 C ATOM 1147 C GLU A 77 11.262 -5.375 -2.816 1.00 0.00 C ATOM 1148 O GLU A 77 10.165 -5.648 -3.292 1.00 0.00 O ATOM 1149 CB GLU A 77 10.300 -5.802 -0.544 1.00 0.00 C ATOM 1150 CG GLU A 77 10.052 -4.688 0.458 1.00 0.00 C ATOM 1151 CD GLU A 77 10.858 -4.856 1.731 1.00 0.00 C ATOM 1152 OE1 GLU A 77 12.076 -5.117 1.633 1.00 0.00 O ATOM 1153 OE2 GLU A 77 10.272 -4.727 2.827 1.00 0.00 O ATOM 0 H GLU A 77 12.990 -4.623 -0.165 1.00 0.00 H new ATOM 0 HA GLU A 77 12.164 -6.530 -1.229 1.00 0.00 H new ATOM 0 HB2 GLU A 77 9.451 -5.863 -1.225 1.00 0.00 H new ATOM 0 HB3 GLU A 77 10.351 -6.752 -0.013 1.00 0.00 H new ATOM 0 HG2 GLU A 77 10.300 -3.731 -0.000 1.00 0.00 H new ATOM 0 HG3 GLU A 77 8.991 -4.657 0.706 1.00 0.00 H new ATOM 1160 N ASN A 78 12.246 -4.766 -3.483 1.00 0.00 N ATOM 1161 CA ASN A 78 12.114 -4.344 -4.861 1.00 0.00 C ATOM 1162 C ASN A 78 10.760 -4.771 -5.375 1.00 0.00 C ATOM 1163 O ASN A 78 10.622 -5.731 -6.133 1.00 0.00 O ATOM 1164 CB ASN A 78 13.228 -4.852 -5.756 1.00 0.00 C ATOM 1165 CG ASN A 78 13.150 -4.138 -7.079 1.00 0.00 C ATOM 1166 OD1 ASN A 78 13.213 -2.912 -7.130 1.00 0.00 O ATOM 1167 ND2 ASN A 78 13.007 -4.883 -8.151 1.00 0.00 N ATOM 0 H ASN A 78 13.156 -4.556 -3.072 1.00 0.00 H new ATOM 0 HA ASN A 78 12.199 -3.258 -4.887 1.00 0.00 H new ATOM 0 HB2 ASN A 78 14.197 -4.677 -5.289 1.00 0.00 H new ATOM 0 HB3 ASN A 78 13.134 -5.928 -5.902 1.00 0.00 H new ATOM 0 HD21 ASN A 78 12.944 -4.446 -9.071 1.00 0.00 H new ATOM 0 HD22 ASN A 78 12.959 -5.898 -8.064 1.00 0.00 H new ATOM 1172 N HIS A 79 9.760 -4.071 -4.878 1.00 0.00 N ATOM 1173 CA HIS A 79 8.379 -4.363 -5.179 1.00 0.00 C ATOM 1174 C HIS A 79 8.101 -4.573 -6.645 1.00 0.00 C ATOM 1175 O HIS A 79 8.073 -3.641 -7.442 1.00 0.00 O ATOM 1176 CB HIS A 79 7.483 -3.271 -4.619 1.00 0.00 C ATOM 1177 CG HIS A 79 7.609 -3.193 -3.146 1.00 0.00 C ATOM 1178 ND1 HIS A 79 6.934 -2.311 -2.342 1.00 0.00 N ATOM 1179 CD2 HIS A 79 8.395 -3.926 -2.337 1.00 0.00 C ATOM 1180 CE1 HIS A 79 7.334 -2.525 -1.081 1.00 0.00 C ATOM 1181 NE2 HIS A 79 8.222 -3.501 -1.022 1.00 0.00 N ATOM 0 H HIS A 79 9.887 -3.278 -4.249 1.00 0.00 H new ATOM 0 HA HIS A 79 8.156 -5.315 -4.697 1.00 0.00 H new ATOM 0 HB2 HIS A 79 7.750 -2.312 -5.063 1.00 0.00 H new ATOM 0 HB3 HIS A 79 6.446 -3.470 -4.890 1.00 0.00 H new ATOM 0 HD1 HIS A 79 6.251 -1.618 -2.648 1.00 0.00 H new ATOM 0 HD2 HIS A 79 9.056 -4.718 -2.657 1.00 0.00 H new ATOM 0 HE1 HIS A 79 6.977 -1.972 -0.225 1.00 0.00 H new ATOM 1189 N THR A 80 7.836 -5.812 -6.974 1.00 0.00 N ATOM 1190 CA THR A 80 7.483 -6.166 -8.335 1.00 0.00 C ATOM 1191 C THR A 80 5.991 -5.946 -8.508 1.00 0.00 C ATOM 1192 O THR A 80 5.491 -5.756 -9.617 1.00 0.00 O ATOM 1193 CB THR A 80 7.852 -7.612 -8.635 1.00 0.00 C ATOM 1194 OG1 THR A 80 6.786 -8.483 -8.305 1.00 0.00 O ATOM 1195 CG2 THR A 80 9.074 -8.061 -7.877 1.00 0.00 C ATOM 0 H THR A 80 7.857 -6.596 -6.322 1.00 0.00 H new ATOM 0 HA THR A 80 8.037 -5.541 -9.035 1.00 0.00 H new ATOM 0 HB THR A 80 8.063 -7.654 -9.704 1.00 0.00 H new ATOM 0 HG1 THR A 80 6.897 -9.332 -8.782 1.00 0.00 H new ATOM 0 HG21 THR A 80 9.295 -9.099 -8.126 1.00 0.00 H new ATOM 0 HG22 THR A 80 9.922 -7.433 -8.150 1.00 0.00 H new ATOM 0 HG23 THR A 80 8.890 -7.976 -6.806 1.00 0.00 H new ATOM 1203 N ALA A 81 5.295 -5.953 -7.374 1.00 0.00 N ATOM 1204 CA ALA A 81 3.857 -5.736 -7.340 1.00 0.00 C ATOM 1205 C ALA A 81 3.429 -5.376 -5.923 1.00 0.00 C ATOM 1206 O ALA A 81 4.012 -5.869 -4.962 1.00 0.00 O ATOM 1207 CB ALA A 81 3.118 -6.973 -7.826 1.00 0.00 C ATOM 0 H ALA A 81 5.713 -6.109 -6.457 1.00 0.00 H new ATOM 0 HA ALA A 81 3.605 -4.911 -8.007 1.00 0.00 H new ATOM 0 HB1 ALA A 81 2.044 -6.791 -7.793 1.00 0.00 H new ATOM 0 HB2 ALA A 81 3.417 -7.197 -8.850 1.00 0.00 H new ATOM 0 HB3 ALA A 81 3.363 -7.819 -7.184 1.00 0.00 H new ATOM 1213 N CYS A 82 2.424 -4.514 -5.790 1.00 0.00 N ATOM 1214 CA CYS A 82 1.947 -4.104 -4.470 1.00 0.00 C ATOM 1215 C CYS A 82 0.448 -4.357 -4.327 1.00 0.00 C ATOM 1216 O CYS A 82 -0.347 -3.925 -5.161 1.00 0.00 O ATOM 1217 CB CYS A 82 2.258 -2.624 -4.216 1.00 0.00 C ATOM 1218 SG CYS A 82 3.790 -2.334 -3.264 1.00 0.00 S ATOM 0 H CYS A 82 1.927 -4.088 -6.572 1.00 0.00 H new ATOM 0 HA CYS A 82 2.471 -4.704 -3.726 1.00 0.00 H new ATOM 0 HB2 CYS A 82 2.336 -2.111 -5.175 1.00 0.00 H new ATOM 0 HB3 CYS A 82 1.421 -2.175 -3.682 1.00 0.00 H new ATOM 1223 N HIS A 83 0.071 -5.064 -3.265 1.00 0.00 N ATOM 1224 CA HIS A 83 -1.332 -5.381 -3.011 1.00 0.00 C ATOM 1225 C HIS A 83 -1.695 -5.125 -1.551 1.00 0.00 C ATOM 1226 O HIS A 83 -0.919 -5.433 -0.646 1.00 0.00 O ATOM 1227 CB HIS A 83 -1.616 -6.844 -3.360 1.00 0.00 C ATOM 1228 CG HIS A 83 -1.177 -7.796 -2.291 1.00 0.00 C ATOM 1229 ND1 HIS A 83 -1.887 -8.928 -1.947 1.00 0.00 N ATOM 1230 CD2 HIS A 83 -0.095 -7.771 -1.479 1.00 0.00 C ATOM 1231 CE1 HIS A 83 -1.259 -9.557 -0.967 1.00 0.00 C ATOM 1232 NE2 HIS A 83 -0.170 -8.875 -0.666 1.00 0.00 N ATOM 0 H HIS A 83 0.718 -5.429 -2.566 1.00 0.00 H new ATOM 0 HA HIS A 83 -1.942 -4.733 -3.641 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -2.685 -6.969 -3.534 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -1.110 -7.094 -4.292 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -2.759 -9.232 -2.380 1.00 0.00 H new ATOM 0 HD2 HIS A 83 0.683 -7.022 -1.472 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -1.582 -10.472 -0.494 1.00 0.00 H new