USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 224 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 25 THR OG1 : rot -74:sc= 1.49 USER MOD Set 1.2: A 27 CYS SG : rot -64:sc= 0.289 USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0.608 USER MOD Set 2.2: A 15 GLN : amide:sc= -0.822 K(o=-0.21,f=0.46) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 90:sc= 1.27 USER MOD Single : A 23 SER OG : rot 84:sc= 1.19 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -1.57! K(o=-1.6!,f=0.24) USER MOD Single : A 50 TYR OH : rot 130:sc= -0.0444 USER MOD Single : A 51 TYR OH : rot 3:sc= 0.0261 USER MOD Single : A 53 LYS NZ :NH3+ 159:sc= 1.25 (180deg=1.13) USER MOD Single : A 57 THR OG1 : rot -122:sc= 0.0643 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 17.068 -1.262 -1.284 1.00 0.00 N ATOM 110 CA SER A 12 16.793 -1.897 -0.004 1.00 0.00 C ATOM 111 C SER A 12 15.559 -2.788 -0.144 1.00 0.00 C ATOM 112 O SER A 12 14.876 -2.716 -1.165 1.00 0.00 O ATOM 113 CB SER A 12 16.594 -0.817 1.060 1.00 0.00 C ATOM 114 OG SER A 12 15.224 -0.533 1.260 1.00 0.00 O ATOM 0 HA SER A 12 17.630 -2.523 0.304 1.00 0.00 H new ATOM 0 HB2 SER A 12 17.040 -1.144 1.999 1.00 0.00 H new ATOM 0 HB3 SER A 12 17.115 0.092 0.759 1.00 0.00 H new ATOM 0 HG SER A 12 15.130 0.160 1.947 1.00 0.00 H new ATOM 120 N PRO A 13 15.247 -3.626 0.851 1.00 0.00 N ATOM 121 CA PRO A 13 14.125 -4.548 0.789 1.00 0.00 C ATOM 122 C PRO A 13 12.818 -3.784 0.905 1.00 0.00 C ATOM 123 O PRO A 13 11.788 -4.206 0.383 1.00 0.00 O ATOM 124 CB PRO A 13 14.305 -5.436 2.020 1.00 0.00 C ATOM 125 CG PRO A 13 14.939 -4.467 3.021 1.00 0.00 C ATOM 126 CD PRO A 13 15.928 -3.729 2.125 1.00 0.00 C ATOM 0 HA PRO A 13 14.096 -5.110 -0.144 1.00 0.00 H new ATOM 0 HB2 PRO A 13 13.355 -5.831 2.380 1.00 0.00 H new ATOM 0 HB3 PRO A 13 14.949 -6.291 1.816 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.205 -3.795 3.466 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.434 -4.987 3.841 1.00 0.00 H new ATOM 0 HD2 PRO A 13 16.172 -2.745 2.527 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.866 -4.277 2.032 1.00 0.00 H new ATOM 134 N GLU A 14 12.871 -2.649 1.599 1.00 0.00 N ATOM 135 CA GLU A 14 11.728 -1.779 1.738 1.00 0.00 C ATOM 136 C GLU A 14 11.554 -1.004 0.435 1.00 0.00 C ATOM 137 O GLU A 14 10.437 -0.662 0.068 1.00 0.00 O ATOM 138 CB GLU A 14 11.968 -0.828 2.909 1.00 0.00 C ATOM 139 CG GLU A 14 11.989 -1.555 4.251 1.00 0.00 C ATOM 140 CD GLU A 14 12.150 -0.582 5.420 1.00 0.00 C ATOM 141 OE1 GLU A 14 12.089 0.644 5.175 1.00 0.00 O ATOM 142 OE2 GLU A 14 12.331 -1.075 6.558 1.00 0.00 O ATOM 0 H GLU A 14 13.709 -2.316 2.076 1.00 0.00 H new ATOM 0 HA GLU A 14 10.822 -2.351 1.937 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.916 -0.309 2.764 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.187 -0.068 2.922 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.065 -2.120 4.373 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.807 -2.275 4.262 1.00 0.00 H new ATOM 149 N GLN A 15 12.659 -0.728 -0.266 1.00 0.00 N ATOM 150 CA GLN A 15 12.631 0.032 -1.506 1.00 0.00 C ATOM 151 C GLN A 15 12.006 -0.775 -2.628 1.00 0.00 C ATOM 152 O GLN A 15 11.463 -0.215 -3.578 1.00 0.00 O ATOM 153 CB GLN A 15 14.065 0.424 -1.868 1.00 0.00 C ATOM 154 CG GLN A 15 14.137 1.943 -2.005 1.00 0.00 C ATOM 155 CD GLN A 15 13.594 2.591 -0.739 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.894 3.599 -0.791 1.00 0.00 O ATOM 157 NE2 GLN A 15 13.916 2.003 0.409 1.00 0.00 N ATOM 0 H GLN A 15 13.593 -1.027 0.015 1.00 0.00 H new ATOM 0 HA GLN A 15 12.022 0.925 -1.367 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.756 0.081 -1.098 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.364 -0.054 -2.801 1.00 0.00 H new ATOM 0 HG2 GLN A 15 15.168 2.256 -2.173 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.560 2.269 -2.870 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.500 1.167 0.407 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.579 2.388 1.291 1.00 0.00 H new ATOM 166 N GLU A 16 12.081 -2.098 -2.511 1.00 0.00 N ATOM 167 CA GLU A 16 11.491 -2.971 -3.515 1.00 0.00 C ATOM 168 C GLU A 16 9.984 -3.112 -3.304 1.00 0.00 C ATOM 169 O GLU A 16 9.287 -3.630 -4.173 1.00 0.00 O ATOM 170 CB GLU A 16 12.170 -4.343 -3.514 1.00 0.00 C ATOM 171 CG GLU A 16 13.628 -4.217 -3.950 1.00 0.00 C ATOM 172 CD GLU A 16 14.228 -5.588 -4.251 1.00 0.00 C ATOM 173 OE1 GLU A 16 14.529 -6.317 -3.279 1.00 0.00 O ATOM 174 OE2 GLU A 16 14.383 -5.897 -5.453 1.00 0.00 O ATOM 0 H GLU A 16 12.540 -2.582 -1.739 1.00 0.00 H new ATOM 0 HA GLU A 16 11.653 -2.513 -4.491 1.00 0.00 H new ATOM 0 HB2 GLU A 16 12.119 -4.780 -2.517 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.640 -5.018 -4.186 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.693 -3.585 -4.836 1.00 0.00 H new ATOM 0 HG3 GLU A 16 14.205 -3.727 -3.166 1.00 0.00 H new ATOM 181 N ALA A 17 9.483 -2.654 -2.152 1.00 0.00 N ATOM 182 CA ALA A 17 8.056 -2.659 -1.857 1.00 0.00 C ATOM 183 C ALA A 17 7.482 -1.240 -1.824 1.00 0.00 C ATOM 184 O ALA A 17 6.289 -1.057 -2.060 1.00 0.00 O ATOM 185 CB ALA A 17 7.836 -3.370 -0.524 1.00 0.00 C ATOM 0 H ALA A 17 10.059 -2.271 -1.402 1.00 0.00 H new ATOM 0 HA ALA A 17 7.529 -3.191 -2.649 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.772 -3.382 -0.289 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.204 -4.394 -0.593 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.375 -2.843 0.263 1.00 0.00 H new ATOM 191 N ILE A 18 8.312 -0.236 -1.536 1.00 0.00 N ATOM 192 CA ILE A 18 7.870 1.148 -1.442 1.00 0.00 C ATOM 193 C ILE A 18 7.763 1.787 -2.823 1.00 0.00 C ATOM 194 O ILE A 18 6.910 2.645 -3.032 1.00 0.00 O ATOM 195 CB ILE A 18 8.838 1.919 -0.530 1.00 0.00 C ATOM 196 CG1 ILE A 18 8.560 1.515 0.925 1.00 0.00 C ATOM 197 CG2 ILE A 18 8.694 3.434 -0.700 1.00 0.00 C ATOM 198 CD1 ILE A 18 9.662 1.998 1.874 1.00 0.00 C ATOM 0 H ILE A 18 9.309 -0.364 -1.362 1.00 0.00 H new ATOM 0 HA ILE A 18 6.871 1.183 -1.006 1.00 0.00 H new ATOM 0 HB ILE A 18 9.862 1.665 -0.805 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.602 1.930 1.240 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.475 0.430 0.990 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.395 3.943 -0.038 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.908 3.706 -1.734 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.676 3.733 -0.449 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.425 1.691 2.893 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.616 1.562 1.576 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.730 3.085 1.829 1.00 0.00 H new ATOM 210 N GLU A 19 8.611 1.388 -3.778 1.00 0.00 N ATOM 211 CA GLU A 19 8.562 2.003 -5.097 1.00 0.00 C ATOM 212 C GLU A 19 7.270 1.631 -5.814 1.00 0.00 C ATOM 213 O GLU A 19 6.709 2.463 -6.521 1.00 0.00 O ATOM 214 CB GLU A 19 9.786 1.592 -5.917 1.00 0.00 C ATOM 215 CG GLU A 19 11.026 2.339 -5.422 1.00 0.00 C ATOM 216 CD GLU A 19 12.290 1.929 -6.181 1.00 0.00 C ATOM 217 OE1 GLU A 19 12.156 1.424 -7.321 1.00 0.00 O ATOM 218 OE2 GLU A 19 13.391 2.127 -5.620 1.00 0.00 O ATOM 0 H GLU A 19 9.318 0.662 -3.663 1.00 0.00 H new ATOM 0 HA GLU A 19 8.578 3.087 -4.980 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.943 0.516 -5.836 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.617 1.811 -6.971 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.870 3.412 -5.533 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.164 2.145 -4.358 1.00 0.00 H new ATOM 225 N SER A 20 6.783 0.397 -5.642 1.00 0.00 N ATOM 226 CA SER A 20 5.554 -0.055 -6.272 1.00 0.00 C ATOM 227 C SER A 20 4.322 0.471 -5.538 1.00 0.00 C ATOM 228 O SER A 20 3.248 0.556 -6.129 1.00 0.00 O ATOM 229 CB SER A 20 5.558 -1.577 -6.264 1.00 0.00 C ATOM 230 OG SER A 20 6.635 -2.066 -7.037 1.00 0.00 O ATOM 0 H SER A 20 7.235 -0.310 -5.062 1.00 0.00 H new ATOM 0 HA SER A 20 5.508 0.327 -7.292 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.640 -1.942 -5.240 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.615 -1.953 -6.662 1.00 0.00 H new ATOM 0 HG SER A 20 6.629 -3.046 -7.023 1.00 0.00 H new ATOM 236 N PHE A 21 4.468 0.826 -4.260 1.00 0.00 N ATOM 237 CA PHE A 21 3.373 1.396 -3.495 1.00 0.00 C ATOM 238 C PHE A 21 3.140 2.830 -3.949 1.00 0.00 C ATOM 239 O PHE A 21 2.008 3.226 -4.224 1.00 0.00 O ATOM 240 CB PHE A 21 3.737 1.356 -2.011 1.00 0.00 C ATOM 241 CG PHE A 21 2.593 1.652 -1.054 1.00 0.00 C ATOM 242 CD1 PHE A 21 1.960 2.905 -1.067 1.00 0.00 C ATOM 243 CD2 PHE A 21 2.165 0.672 -0.145 1.00 0.00 C ATOM 244 CE1 PHE A 21 0.881 3.163 -0.211 1.00 0.00 C ATOM 245 CE2 PHE A 21 1.080 0.927 0.710 1.00 0.00 C ATOM 246 CZ PHE A 21 0.437 2.170 0.672 1.00 0.00 C ATOM 0 H PHE A 21 5.338 0.726 -3.738 1.00 0.00 H new ATOM 0 HA PHE A 21 2.458 0.825 -3.654 1.00 0.00 H new ATOM 0 HB2 PHE A 21 4.138 0.369 -1.778 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.536 2.075 -1.830 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.307 3.675 -1.741 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.671 -0.281 -0.103 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.392 4.126 -0.232 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.742 0.165 1.396 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.402 2.364 1.324 1.00 0.00 H new ATOM 256 N THR A 22 4.225 3.602 -4.029 1.00 0.00 N ATOM 257 CA THR A 22 4.189 5.000 -4.455 1.00 0.00 C ATOM 258 C THR A 22 3.894 5.098 -5.949 1.00 0.00 C ATOM 259 O THR A 22 3.695 6.195 -6.468 1.00 0.00 O ATOM 260 CB THR A 22 5.534 5.669 -4.178 1.00 0.00 C ATOM 261 OG1 THR A 22 6.129 5.174 -2.997 1.00 0.00 O ATOM 262 CG2 THR A 22 5.373 7.174 -3.984 1.00 0.00 C ATOM 0 H THR A 22 5.161 3.270 -3.798 1.00 0.00 H new ATOM 0 HA THR A 22 3.401 5.503 -3.894 1.00 0.00 H new ATOM 0 HB THR A 22 6.159 5.450 -5.044 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.691 4.401 -3.213 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.347 7.622 -3.789 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.946 7.613 -4.885 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.711 7.363 -3.139 1.00 0.00 H new ATOM 270 N SER A 23 3.863 3.959 -6.649 1.00 0.00 N ATOM 271 CA SER A 23 3.544 3.931 -8.066 1.00 0.00 C ATOM 272 C SER A 23 2.060 3.668 -8.289 1.00 0.00 C ATOM 273 O SER A 23 1.518 4.026 -9.333 1.00 0.00 O ATOM 274 CB SER A 23 4.334 2.825 -8.750 1.00 0.00 C ATOM 275 OG SER A 23 5.709 3.130 -8.781 1.00 0.00 O ATOM 0 H SER A 23 4.058 3.042 -6.247 1.00 0.00 H new ATOM 0 HA SER A 23 3.804 4.903 -8.485 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.179 1.883 -8.223 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.966 2.686 -9.767 1.00 0.00 H new ATOM 0 HG SER A 23 6.121 2.871 -7.930 1.00 0.00 H new ATOM 281 N LEU A 24 1.406 3.038 -7.309 1.00 0.00 N ATOM 282 CA LEU A 24 -0.002 2.678 -7.384 1.00 0.00 C ATOM 283 C LEU A 24 -0.843 3.600 -6.509 1.00 0.00 C ATOM 284 O LEU A 24 -2.070 3.552 -6.547 1.00 0.00 O ATOM 285 CB LEU A 24 -0.162 1.219 -6.969 1.00 0.00 C ATOM 286 CG LEU A 24 0.440 0.255 -7.995 1.00 0.00 C ATOM 287 CD1 LEU A 24 0.369 -1.175 -7.470 1.00 0.00 C ATOM 288 CD2 LEU A 24 -0.311 0.316 -9.327 1.00 0.00 C ATOM 0 H LEU A 24 1.850 2.763 -6.433 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.357 2.797 -8.408 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.317 1.064 -6.002 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.221 0.994 -6.840 1.00 0.00 H new ATOM 0 HG LEU A 24 1.476 0.554 -8.155 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.799 -1.854 -8.206 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.928 -1.248 -6.537 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.672 -1.446 -7.291 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.142 -0.380 -10.032 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.355 0.045 -9.169 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.256 1.327 -9.730 1.00 0.00 H new ATOM 300 N THR A 25 -0.170 4.436 -5.722 1.00 0.00 N ATOM 301 CA THR A 25 -0.785 5.495 -4.947 1.00 0.00 C ATOM 302 C THR A 25 -0.019 6.780 -5.250 1.00 0.00 C ATOM 303 O THR A 25 0.976 6.740 -5.969 1.00 0.00 O ATOM 304 CB THR A 25 -0.754 5.169 -3.449 1.00 0.00 C ATOM 305 OG1 THR A 25 0.581 5.122 -3.002 1.00 0.00 O ATOM 306 CG2 THR A 25 -1.433 3.832 -3.153 1.00 0.00 C ATOM 0 H THR A 25 0.842 4.389 -5.607 1.00 0.00 H new ATOM 0 HA THR A 25 -1.835 5.608 -5.217 1.00 0.00 H new ATOM 0 HB THR A 25 -1.299 5.953 -2.924 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.002 4.295 -3.316 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.393 3.633 -2.082 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.473 3.873 -3.476 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.918 3.036 -3.690 1.00 0.00 H new ATOM 314 N LYS A 26 -0.461 7.920 -4.714 1.00 0.00 N ATOM 315 CA LYS A 26 0.186 9.202 -4.973 1.00 0.00 C ATOM 316 C LYS A 26 0.555 9.918 -3.677 1.00 0.00 C ATOM 317 O LYS A 26 0.641 11.148 -3.645 1.00 0.00 O ATOM 318 CB LYS A 26 -0.677 10.055 -5.908 1.00 0.00 C ATOM 319 CG LYS A 26 -0.851 9.396 -7.286 1.00 0.00 C ATOM 320 CD LYS A 26 0.475 9.227 -8.043 1.00 0.00 C ATOM 321 CE LYS A 26 1.107 10.584 -8.345 1.00 0.00 C ATOM 322 NZ LYS A 26 2.359 10.433 -9.108 1.00 0.00 N ATOM 0 H LYS A 26 -1.269 7.978 -4.095 1.00 0.00 H new ATOM 0 HA LYS A 26 1.130 9.020 -5.487 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.656 10.214 -5.455 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.219 11.037 -6.030 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.317 8.419 -7.159 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.532 9.999 -7.887 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.163 8.625 -7.449 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.301 8.687 -8.974 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.405 11.197 -8.911 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.308 11.110 -7.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.765 11.371 -9.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.036 9.868 -8.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.161 9.953 -10.009 1.00 0.00 H new ATOM 336 N CYS A 27 0.769 9.150 -2.610 1.00 0.00 N ATOM 337 CA CYS A 27 1.237 9.676 -1.336 1.00 0.00 C ATOM 338 C CYS A 27 2.768 9.686 -1.322 1.00 0.00 C ATOM 339 O CYS A 27 3.404 9.254 -2.285 1.00 0.00 O ATOM 340 CB CYS A 27 0.666 8.828 -0.200 1.00 0.00 C ATOM 341 SG CYS A 27 1.218 7.112 -0.381 1.00 0.00 S ATOM 0 H CYS A 27 0.621 8.141 -2.609 1.00 0.00 H new ATOM 0 HA CYS A 27 0.894 10.701 -1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.991 9.225 0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.423 8.873 -0.212 1.00 0.00 H new ATOM 0 HG CYS A 27 0.724 6.610 -1.474 1.00 0.00 H new ATOM 347 N ASP A 28 3.370 10.178 -0.239 1.00 0.00 N ATOM 348 CA ASP A 28 4.812 10.196 -0.094 1.00 0.00 C ATOM 349 C ASP A 28 5.337 8.786 0.193 1.00 0.00 C ATOM 350 O ASP A 28 4.597 7.948 0.708 1.00 0.00 O ATOM 351 CB ASP A 28 5.168 11.143 1.049 1.00 0.00 C ATOM 352 CG ASP A 28 4.790 12.586 0.724 1.00 0.00 C ATOM 353 OD1 ASP A 28 5.557 13.224 -0.031 1.00 0.00 O ATOM 354 OD2 ASP A 28 3.741 13.036 1.231 1.00 0.00 O ATOM 0 H ASP A 28 2.867 10.572 0.556 1.00 0.00 H new ATOM 0 HA ASP A 28 5.275 10.542 -1.018 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.654 10.828 1.957 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.237 11.084 1.251 1.00 0.00 H new ATOM 672 N ALA A 46 -1.252 -4.349 1.680 1.00 0.00 N ATOM 673 CA ALA A 46 -0.989 -3.022 2.214 1.00 0.00 C ATOM 674 C ALA A 46 -1.665 -1.929 1.391 1.00 0.00 C ATOM 675 O ALA A 46 -1.964 -0.863 1.923 1.00 0.00 O ATOM 676 CB ALA A 46 0.520 -2.825 2.218 1.00 0.00 C ATOM 0 HA ALA A 46 -1.399 -2.948 3.221 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.757 -1.837 2.613 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.985 -3.587 2.843 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.901 -2.909 1.200 1.00 0.00 H new ATOM 682 N LEU A 47 -1.909 -2.176 0.101 1.00 0.00 N ATOM 683 CA LEU A 47 -2.588 -1.200 -0.737 1.00 0.00 C ATOM 684 C LEU A 47 -4.071 -1.165 -0.403 1.00 0.00 C ATOM 685 O LEU A 47 -4.688 -0.109 -0.476 1.00 0.00 O ATOM 686 CB LEU A 47 -2.378 -1.552 -2.212 1.00 0.00 C ATOM 687 CG LEU A 47 -0.955 -1.275 -2.695 1.00 0.00 C ATOM 688 CD1 LEU A 47 -0.839 -1.711 -4.151 1.00 0.00 C ATOM 689 CD2 LEU A 47 -0.611 0.213 -2.610 1.00 0.00 C ATOM 0 H LEU A 47 -1.647 -3.038 -0.377 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.170 -0.211 -0.548 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.609 -2.606 -2.365 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.080 -0.981 -2.820 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.266 -1.828 -2.057 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.172 -1.519 -4.509 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.056 -2.776 -4.230 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.551 -1.150 -4.757 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.408 0.371 -2.962 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.302 0.782 -3.232 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.694 0.547 -1.576 1.00 0.00 H new ATOM 701 N ASN A 48 -4.651 -2.308 -0.034 1.00 0.00 N ATOM 702 CA ASN A 48 -6.063 -2.379 0.315 1.00 0.00 C ATOM 703 C ASN A 48 -6.306 -1.590 1.593 1.00 0.00 C ATOM 704 O ASN A 48 -7.355 -0.976 1.758 1.00 0.00 O ATOM 705 CB ASN A 48 -6.473 -3.840 0.520 1.00 0.00 C ATOM 706 CG ASN A 48 -5.872 -4.716 -0.560 1.00 0.00 C ATOM 707 OD1 ASN A 48 -6.488 -4.977 -1.588 1.00 0.00 O ATOM 708 ND2 ASN A 48 -4.652 -5.170 -0.309 1.00 0.00 N ATOM 0 H ASN A 48 -4.158 -3.199 0.030 1.00 0.00 H new ATOM 0 HA ASN A 48 -6.659 -1.954 -0.492 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -6.142 -4.183 1.500 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -7.560 -3.925 0.503 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.180 -5.768 -0.988 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.185 -4.922 0.563 1.00 0.00 H new ATOM 715 N ASP A 49 -5.319 -1.614 2.488 1.00 0.00 N ATOM 716 CA ASP A 49 -5.380 -0.872 3.741 1.00 0.00 C ATOM 717 C ASP A 49 -5.360 0.629 3.466 1.00 0.00 C ATOM 718 O ASP A 49 -5.938 1.415 4.213 1.00 0.00 O ATOM 719 CB ASP A 49 -4.176 -1.283 4.588 1.00 0.00 C ATOM 720 CG ASP A 49 -4.313 -0.892 6.056 1.00 0.00 C ATOM 721 OD1 ASP A 49 -5.457 -0.624 6.490 1.00 0.00 O ATOM 722 OD2 ASP A 49 -3.265 -0.865 6.735 1.00 0.00 O ATOM 0 H ASP A 49 -4.459 -2.147 2.363 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.304 -1.097 4.274 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.041 -2.362 4.517 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.277 -0.822 4.178 1.00 0.00 H new ATOM 727 N TYR A 50 -4.691 1.026 2.379 1.00 0.00 N ATOM 728 CA TYR A 50 -4.650 2.412 1.944 1.00 0.00 C ATOM 729 C TYR A 50 -5.935 2.757 1.191 1.00 0.00 C ATOM 730 O TYR A 50 -6.408 3.889 1.238 1.00 0.00 O ATOM 731 CB TYR A 50 -3.417 2.595 1.061 1.00 0.00 C ATOM 732 CG TYR A 50 -3.206 4.009 0.573 1.00 0.00 C ATOM 733 CD1 TYR A 50 -3.827 4.431 -0.612 1.00 0.00 C ATOM 734 CD2 TYR A 50 -2.397 4.892 1.301 1.00 0.00 C ATOM 735 CE1 TYR A 50 -3.649 5.744 -1.073 1.00 0.00 C ATOM 736 CE2 TYR A 50 -2.209 6.208 0.844 1.00 0.00 C ATOM 737 CZ TYR A 50 -2.839 6.637 -0.344 1.00 0.00 C ATOM 738 OH TYR A 50 -2.662 7.914 -0.783 1.00 0.00 O ATOM 0 H TYR A 50 -4.165 0.390 1.780 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.582 3.086 2.798 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.535 2.280 1.619 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.501 1.934 0.198 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -4.444 3.743 -1.171 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -1.919 4.562 2.211 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.131 6.069 -1.983 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -1.583 6.890 1.401 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.835 8.539 -0.048 1.00 0.00 H new ATOM 748 N TYR A 51 -6.508 1.776 0.494 1.00 0.00 N ATOM 749 CA TYR A 51 -7.770 1.937 -0.215 1.00 0.00 C ATOM 750 C TYR A 51 -8.961 1.848 0.744 1.00 0.00 C ATOM 751 O TYR A 51 -10.108 1.946 0.313 1.00 0.00 O ATOM 752 CB TYR A 51 -7.874 0.893 -1.330 1.00 0.00 C ATOM 753 CG TYR A 51 -6.757 0.978 -2.348 1.00 0.00 C ATOM 754 CD1 TYR A 51 -6.273 2.234 -2.747 1.00 0.00 C ATOM 755 CD2 TYR A 51 -6.198 -0.191 -2.888 1.00 0.00 C ATOM 756 CE1 TYR A 51 -5.237 2.327 -3.684 1.00 0.00 C ATOM 757 CE2 TYR A 51 -5.161 -0.103 -3.829 1.00 0.00 C ATOM 758 CZ TYR A 51 -4.677 1.156 -4.232 1.00 0.00 C ATOM 759 OH TYR A 51 -3.670 1.234 -5.145 1.00 0.00 O ATOM 0 H TYR A 51 -6.105 0.843 0.407 1.00 0.00 H new ATOM 0 HA TYR A 51 -7.795 2.930 -0.664 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -7.874 -0.102 -0.885 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -8.829 1.014 -1.841 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -6.702 3.133 -2.329 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.566 -1.158 -2.579 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.867 3.296 -3.987 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.733 -1.003 -4.245 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.420 2.172 -5.277 1.00 0.00 H new ATOM 769 N ASP A 52 -8.689 1.663 2.039 1.00 0.00 N ATOM 770 CA ASP A 52 -9.706 1.657 3.074 1.00 0.00 C ATOM 771 C ASP A 52 -9.656 2.936 3.901 1.00 0.00 C ATOM 772 O ASP A 52 -10.684 3.383 4.408 1.00 0.00 O ATOM 773 CB ASP A 52 -9.433 0.481 4.006 1.00 0.00 C ATOM 774 CG ASP A 52 -9.795 -0.877 3.403 1.00 0.00 C ATOM 775 OD1 ASP A 52 -10.601 -0.897 2.444 1.00 0.00 O ATOM 776 OD2 ASP A 52 -9.261 -1.887 3.913 1.00 0.00 O ATOM 0 H ASP A 52 -7.745 1.512 2.393 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.685 1.579 2.601 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.377 0.479 4.275 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -9.997 0.621 4.928 1.00 0.00 H new ATOM 781 N LYS A 53 -8.463 3.522 4.038 1.00 0.00 N ATOM 782 CA LYS A 53 -8.239 4.620 4.965 1.00 0.00 C ATOM 783 C LYS A 53 -7.756 5.906 4.292 1.00 0.00 C ATOM 784 O LYS A 53 -7.720 6.950 4.939 1.00 0.00 O ATOM 785 CB LYS A 53 -7.240 4.135 6.009 1.00 0.00 C ATOM 786 CG LYS A 53 -7.815 2.965 6.802 1.00 0.00 C ATOM 787 CD LYS A 53 -6.767 2.507 7.806 1.00 0.00 C ATOM 788 CE LYS A 53 -7.310 1.388 8.691 1.00 0.00 C ATOM 789 NZ LYS A 53 -7.649 0.188 7.904 1.00 0.00 N ATOM 0 H LYS A 53 -7.635 3.246 3.511 1.00 0.00 H new ATOM 0 HA LYS A 53 -9.191 4.891 5.422 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -6.315 3.830 5.520 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -6.989 4.951 6.686 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -8.727 3.267 7.316 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -8.082 2.147 6.133 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -5.879 2.159 7.278 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.460 3.349 8.426 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -6.569 1.130 9.448 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -8.196 1.739 9.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -7.669 -0.643 8.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -8.583 0.314 7.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -6.934 0.046 7.162 1.00 0.00 H new ATOM 803 N GLU A 54 -7.388 5.849 3.010 1.00 0.00 N ATOM 804 CA GLU A 54 -6.898 7.012 2.276 1.00 0.00 C ATOM 805 C GLU A 54 -7.539 7.110 0.890 1.00 0.00 C ATOM 806 O GLU A 54 -7.117 7.927 0.071 1.00 0.00 O ATOM 807 CB GLU A 54 -5.372 6.940 2.133 1.00 0.00 C ATOM 808 CG GLU A 54 -4.639 6.899 3.476 1.00 0.00 C ATOM 809 CD GLU A 54 -4.834 8.182 4.288 1.00 0.00 C ATOM 810 OE1 GLU A 54 -5.161 9.224 3.677 1.00 0.00 O ATOM 811 OE2 GLU A 54 -4.651 8.110 5.527 1.00 0.00 O ATOM 0 H GLU A 54 -7.422 4.994 2.454 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.172 7.902 2.843 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.110 6.053 1.557 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.026 7.803 1.565 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -4.996 6.048 4.056 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.575 6.741 3.301 1.00 0.00 H new ATOM 818 N ILE A 55 -8.555 6.287 0.615 1.00 0.00 N ATOM 819 CA ILE A 55 -9.201 6.272 -0.686 1.00 0.00 C ATOM 820 C ILE A 55 -9.944 7.589 -0.925 1.00 0.00 C ATOM 821 O ILE A 55 -10.408 8.228 0.017 1.00 0.00 O ATOM 822 CB ILE A 55 -10.115 5.044 -0.790 1.00 0.00 C ATOM 823 CG1 ILE A 55 -10.668 4.926 -2.215 1.00 0.00 C ATOM 824 CG2 ILE A 55 -11.236 5.113 0.251 1.00 0.00 C ATOM 825 CD1 ILE A 55 -11.397 3.599 -2.430 1.00 0.00 C ATOM 0 H ILE A 55 -8.944 5.622 1.284 1.00 0.00 H new ATOM 0 HA ILE A 55 -8.454 6.189 -1.475 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.534 4.146 -0.577 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -11.351 5.753 -2.410 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.851 5.013 -2.931 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.872 4.233 0.160 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -10.803 5.145 1.251 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.832 6.010 0.085 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.775 3.553 -3.451 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.706 2.773 -2.261 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -12.230 3.524 -1.731 1.00 0.00 H new ATOM 837 N GLY A 56 -10.059 8.000 -2.191 1.00 0.00 N ATOM 838 CA GLY A 56 -10.671 9.272 -2.545 1.00 0.00 C ATOM 839 C GLY A 56 -12.197 9.261 -2.471 1.00 0.00 C ATOM 840 O GLY A 56 -12.818 10.323 -2.515 1.00 0.00 O ATOM 0 H GLY A 56 -9.731 7.460 -2.991 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -10.289 10.046 -1.880 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -10.367 9.542 -3.556 1.00 0.00 H new ATOM 844 N THR A 57 -12.816 8.080 -2.359 1.00 0.00 N ATOM 845 CA THR A 57 -14.266 7.958 -2.275 1.00 0.00 C ATOM 846 C THR A 57 -14.663 6.650 -1.598 1.00 0.00 C ATOM 847 O THR A 57 -13.858 5.727 -1.499 1.00 0.00 O ATOM 848 CB THR A 57 -14.871 8.037 -3.679 1.00 0.00 C ATOM 849 OG1 THR A 57 -16.277 8.038 -3.585 1.00 0.00 O ATOM 850 CG2 THR A 57 -14.436 6.863 -4.556 1.00 0.00 C ATOM 0 H THR A 57 -12.323 7.188 -2.325 1.00 0.00 H new ATOM 0 HA THR A 57 -14.652 8.779 -1.671 1.00 0.00 H new ATOM 0 HB THR A 57 -14.513 8.958 -4.140 1.00 0.00 H new ATOM 0 HG1 THR A 57 -16.639 7.279 -4.088 1.00 0.00 H new ATOM 0 HG21 THR A 57 -14.888 6.959 -5.543 1.00 0.00 H new ATOM 0 HG22 THR A 57 -13.350 6.864 -4.653 1.00 0.00 H new ATOM 0 HG23 THR A 57 -14.759 5.928 -4.098 1.00 0.00 H new ATOM 858 N PHE A 58 -15.914 6.571 -1.131 1.00 0.00 N ATOM 859 CA PHE A 58 -16.435 5.404 -0.441 1.00 0.00 C ATOM 860 C PHE A 58 -17.702 4.880 -1.113 1.00 0.00 C ATOM 861 O PHE A 58 -18.314 3.927 -0.634 1.00 0.00 O ATOM 862 CB PHE A 58 -16.691 5.781 1.012 1.00 0.00 C ATOM 863 CG PHE A 58 -15.415 6.170 1.710 1.00 0.00 C ATOM 864 CD1 PHE A 58 -14.601 5.174 2.263 1.00 0.00 C ATOM 865 CD2 PHE A 58 -15.034 7.516 1.787 1.00 0.00 C ATOM 866 CE1 PHE A 58 -13.399 5.525 2.891 1.00 0.00 C ATOM 867 CE2 PHE A 58 -13.835 7.867 2.420 1.00 0.00 C ATOM 868 CZ PHE A 58 -13.016 6.871 2.975 1.00 0.00 C ATOM 0 H PHE A 58 -16.593 7.326 -1.226 1.00 0.00 H new ATOM 0 HA PHE A 58 -15.705 4.596 -0.486 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -17.399 6.609 1.056 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -17.151 4.941 1.532 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -14.899 4.138 2.206 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -15.664 8.282 1.359 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -12.766 4.757 3.311 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -13.540 8.904 2.481 1.00 0.00 H new ATOM 0 HZ PHE A 58 -12.093 7.141 3.466 1.00 0.00 H new ATOM 878 N THR A 59 -18.088 5.510 -2.225 1.00 0.00 N ATOM 879 CA THR A 59 -19.285 5.159 -2.978 1.00 0.00 C ATOM 880 C THR A 59 -19.012 5.202 -4.479 1.00 0.00 C ATOM 881 O THR A 59 -17.974 5.698 -4.917 1.00 0.00 O ATOM 882 CB THR A 59 -20.433 6.111 -2.627 1.00 0.00 C ATOM 883 OG1 THR A 59 -20.072 7.440 -2.934 1.00 0.00 O ATOM 884 CG2 THR A 59 -20.794 6.024 -1.144 1.00 0.00 C ATOM 0 H THR A 59 -17.568 6.288 -2.630 1.00 0.00 H new ATOM 0 HA THR A 59 -19.572 4.143 -2.707 1.00 0.00 H new ATOM 0 HB THR A 59 -21.300 5.814 -3.217 1.00 0.00 H new ATOM 0 HG1 THR A 59 -20.813 8.041 -2.708 1.00 0.00 H new ATOM 0 HG21 THR A 59 -21.612 6.712 -0.928 1.00 0.00 H new ATOM 0 HG22 THR A 59 -21.102 5.006 -0.904 1.00 0.00 H new ATOM 0 HG23 THR A 59 -19.926 6.292 -0.542 1.00 0.00 H new