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 -59:sc= 1.31 USER MOD Set 1.2: A 27 CYS SG : rot -68:sc= 0.171 USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0.56 USER MOD Set 2.2: A 15 GLN : amide:sc= -1.06 K(o=-0.5,f=0.25) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 75:sc= 0.825 USER MOD Single : A 23 SER OG : rot 104:sc= 1.24 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -1.73! K(o=-1.7!,f=0.25) USER MOD Single : A 50 TYR OH : rot 180:sc= -0.0692 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 162:sc= 1.24 (180deg=0.946) USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.0206 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 17.074 -1.000 -0.958 1.00 0.00 N ATOM 110 CA SER A 12 16.815 -1.683 0.301 1.00 0.00 C ATOM 111 C SER A 12 15.636 -2.640 0.115 1.00 0.00 C ATOM 112 O SER A 12 15.015 -2.631 -0.947 1.00 0.00 O ATOM 113 CB SER A 12 16.540 -0.628 1.378 1.00 0.00 C ATOM 114 OG SER A 12 15.155 -0.390 1.522 1.00 0.00 O ATOM 0 HA SER A 12 17.674 -2.275 0.617 1.00 0.00 H new ATOM 0 HB2 SER A 12 16.955 -0.960 2.330 1.00 0.00 H new ATOM 0 HB3 SER A 12 17.046 0.302 1.117 1.00 0.00 H new ATOM 0 HG SER A 12 15.010 0.286 2.216 1.00 0.00 H new ATOM 120 N PRO A 13 15.303 -3.471 1.112 1.00 0.00 N ATOM 121 CA PRO A 13 14.206 -4.421 1.008 1.00 0.00 C ATOM 122 C PRO A 13 12.880 -3.681 1.053 1.00 0.00 C ATOM 123 O PRO A 13 11.890 -4.119 0.473 1.00 0.00 O ATOM 124 CB PRO A 13 14.340 -5.294 2.250 1.00 0.00 C ATOM 125 CG PRO A 13 14.914 -4.312 3.273 1.00 0.00 C ATOM 126 CD PRO A 13 15.922 -3.544 2.422 1.00 0.00 C ATOM 0 HA PRO A 13 14.237 -4.995 0.082 1.00 0.00 H new ATOM 0 HB2 PRO A 13 13.380 -5.699 2.569 1.00 0.00 H new ATOM 0 HB3 PRO A 13 15.004 -6.142 2.082 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.147 -3.659 3.690 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.389 -4.823 4.111 1.00 0.00 H new ATOM 0 HD2 PRO A 13 16.111 -2.550 2.829 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.882 -4.059 2.380 1.00 0.00 H new ATOM 134 N GLU A 14 12.874 -2.549 1.754 1.00 0.00 N ATOM 135 CA GLU A 14 11.705 -1.705 1.860 1.00 0.00 C ATOM 136 C GLU A 14 11.550 -0.918 0.563 1.00 0.00 C ATOM 137 O GLU A 14 10.435 -0.618 0.152 1.00 0.00 O ATOM 138 CB GLU A 14 11.877 -0.761 3.047 1.00 0.00 C ATOM 139 CG GLU A 14 11.922 -1.509 4.378 1.00 0.00 C ATOM 140 CD GLU A 14 11.989 -0.546 5.564 1.00 0.00 C ATOM 141 OE1 GLU A 14 12.051 0.682 5.324 1.00 0.00 O ATOM 142 OE2 GLU A 14 11.980 -1.048 6.711 1.00 0.00 O ATOM 0 H GLU A 14 13.686 -2.198 2.262 1.00 0.00 H new ATOM 0 HA GLU A 14 10.810 -2.306 2.020 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.796 -0.188 2.923 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.055 -0.046 3.062 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.038 -2.140 4.471 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.789 -2.169 4.396 1.00 0.00 H new ATOM 149 N GLN A 15 12.667 -0.584 -0.089 1.00 0.00 N ATOM 150 CA GLN A 15 12.653 0.203 -1.313 1.00 0.00 C ATOM 151 C GLN A 15 12.064 -0.576 -2.473 1.00 0.00 C ATOM 152 O GLN A 15 11.603 0.005 -3.453 1.00 0.00 O ATOM 153 CB GLN A 15 14.084 0.636 -1.635 1.00 0.00 C ATOM 154 CG GLN A 15 14.110 2.152 -1.781 1.00 0.00 C ATOM 155 CD GLN A 15 13.528 2.788 -0.524 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.816 3.787 -0.583 1.00 0.00 O ATOM 157 NE2 GLN A 15 13.827 2.197 0.629 1.00 0.00 N ATOM 0 H GLN A 15 13.601 -0.853 0.220 1.00 0.00 H new ATOM 0 HA GLN A 15 12.021 1.078 -1.160 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.762 0.320 -0.842 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.425 0.161 -2.555 1.00 0.00 H new ATOM 0 HG2 GLN A 15 15.132 2.497 -1.937 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.534 2.455 -2.656 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.422 1.368 0.638 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.461 2.572 1.504 1.00 0.00 H new ATOM 166 N GLU A 16 12.079 -1.897 -2.357 1.00 0.00 N ATOM 167 CA GLU A 16 11.523 -2.749 -3.400 1.00 0.00 C ATOM 168 C GLU A 16 10.004 -2.815 -3.285 1.00 0.00 C ATOM 169 O GLU A 16 9.317 -3.051 -4.278 1.00 0.00 O ATOM 170 CB GLU A 16 12.119 -4.150 -3.288 1.00 0.00 C ATOM 171 CG GLU A 16 13.603 -4.162 -3.644 1.00 0.00 C ATOM 172 CD GLU A 16 13.827 -3.973 -5.143 1.00 0.00 C ATOM 173 OE1 GLU A 16 13.690 -4.979 -5.877 1.00 0.00 O ATOM 174 OE2 GLU A 16 14.130 -2.830 -5.547 1.00 0.00 O ATOM 0 H GLU A 16 12.467 -2.399 -1.558 1.00 0.00 H new ATOM 0 HA GLU A 16 11.775 -2.326 -4.372 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.985 -4.522 -2.272 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.581 -4.829 -3.950 1.00 0.00 H new ATOM 0 HG2 GLU A 16 14.115 -3.370 -3.097 1.00 0.00 H new ATOM 0 HG3 GLU A 16 14.046 -5.106 -3.326 1.00 0.00 H new ATOM 181 N ALA A 17 9.483 -2.603 -2.074 1.00 0.00 N ATOM 182 CA ALA A 17 8.045 -2.587 -1.839 1.00 0.00 C ATOM 183 C ALA A 17 7.482 -1.164 -1.857 1.00 0.00 C ATOM 184 O ALA A 17 6.328 -0.967 -2.233 1.00 0.00 O ATOM 185 CB ALA A 17 7.765 -3.274 -0.505 1.00 0.00 C ATOM 0 H ALA A 17 10.044 -2.439 -1.238 1.00 0.00 H new ATOM 0 HA ALA A 17 7.545 -3.125 -2.644 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.692 -3.271 -0.312 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.124 -4.302 -0.543 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.278 -2.740 0.294 1.00 0.00 H new ATOM 191 N ILE A 18 8.282 -0.171 -1.459 1.00 0.00 N ATOM 192 CA ILE A 18 7.836 1.213 -1.366 1.00 0.00 C ATOM 193 C ILE A 18 7.769 1.864 -2.745 1.00 0.00 C ATOM 194 O ILE A 18 6.916 2.722 -2.975 1.00 0.00 O ATOM 195 CB ILE A 18 8.784 1.977 -0.428 1.00 0.00 C ATOM 196 CG1 ILE A 18 8.516 1.524 1.015 1.00 0.00 C ATOM 197 CG2 ILE A 18 8.595 3.491 -0.549 1.00 0.00 C ATOM 198 CD1 ILE A 18 9.589 2.020 1.985 1.00 0.00 C ATOM 0 H ILE A 18 9.257 -0.309 -1.193 1.00 0.00 H new ATOM 0 HA ILE A 18 6.826 1.243 -0.956 1.00 0.00 H new ATOM 0 HB ILE A 18 9.813 1.755 -0.709 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.541 1.893 1.335 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.472 0.435 1.050 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.282 3.999 0.129 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.799 3.802 -1.573 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.569 3.752 -0.288 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.356 1.675 2.992 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.561 1.630 1.683 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.616 3.110 1.972 1.00 0.00 H new ATOM 210 N GLU A 19 8.645 1.478 -3.674 1.00 0.00 N ATOM 211 CA GLU A 19 8.643 2.102 -4.987 1.00 0.00 C ATOM 212 C GLU A 19 7.437 1.641 -5.801 1.00 0.00 C ATOM 213 O GLU A 19 6.975 2.377 -6.670 1.00 0.00 O ATOM 214 CB GLU A 19 9.955 1.792 -5.707 1.00 0.00 C ATOM 215 CG GLU A 19 11.106 2.560 -5.055 1.00 0.00 C ATOM 216 CD GLU A 19 11.006 4.061 -5.339 1.00 0.00 C ATOM 217 OE1 GLU A 19 11.353 4.459 -6.474 1.00 0.00 O ATOM 218 OE2 GLU A 19 10.587 4.798 -4.420 1.00 0.00 O ATOM 0 H GLU A 19 9.349 0.752 -3.542 1.00 0.00 H new ATOM 0 HA GLU A 19 8.562 3.183 -4.870 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.155 0.721 -5.670 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.875 2.065 -6.759 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.095 2.390 -3.978 1.00 0.00 H new ATOM 0 HG3 GLU A 19 12.057 2.180 -5.428 1.00 0.00 H new ATOM 225 N SER A 20 6.919 0.437 -5.531 1.00 0.00 N ATOM 226 CA SER A 20 5.737 -0.082 -6.201 1.00 0.00 C ATOM 227 C SER A 20 4.462 0.417 -5.527 1.00 0.00 C ATOM 228 O SER A 20 3.399 0.416 -6.145 1.00 0.00 O ATOM 229 CB SER A 20 5.795 -1.604 -6.143 1.00 0.00 C ATOM 230 OG SER A 20 6.902 -2.076 -6.886 1.00 0.00 O ATOM 0 H SER A 20 7.314 -0.200 -4.839 1.00 0.00 H new ATOM 0 HA SER A 20 5.720 0.264 -7.235 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.875 -1.934 -5.107 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.873 -2.026 -6.542 1.00 0.00 H new ATOM 0 HG SER A 20 6.932 -3.055 -6.842 1.00 0.00 H new ATOM 236 N PHE A 21 4.560 0.845 -4.266 1.00 0.00 N ATOM 237 CA PHE A 21 3.430 1.401 -3.541 1.00 0.00 C ATOM 238 C PHE A 21 3.137 2.799 -4.069 1.00 0.00 C ATOM 239 O PHE A 21 1.993 3.138 -4.366 1.00 0.00 O ATOM 240 CB PHE A 21 3.791 1.463 -2.059 1.00 0.00 C ATOM 241 CG PHE A 21 2.645 1.803 -1.124 1.00 0.00 C ATOM 242 CD1 PHE A 21 2.155 3.114 -1.058 1.00 0.00 C ATOM 243 CD2 PHE A 21 2.078 0.813 -0.309 1.00 0.00 C ATOM 244 CE1 PHE A 21 1.074 3.420 -0.223 1.00 0.00 C ATOM 245 CE2 PHE A 21 0.994 1.116 0.527 1.00 0.00 C ATOM 246 CZ PHE A 21 0.486 2.422 0.564 1.00 0.00 C ATOM 0 H PHE A 21 5.425 0.813 -3.726 1.00 0.00 H new ATOM 0 HA PHE A 21 2.544 0.780 -3.676 1.00 0.00 H new ATOM 0 HB2 PHE A 21 4.206 0.499 -1.763 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.579 2.204 -1.925 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.613 3.891 -1.653 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.479 -0.190 -0.325 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.692 4.429 -0.186 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.552 0.345 1.141 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.356 2.658 1.198 1.00 0.00 H new ATOM 256 N THR A 22 4.192 3.607 -4.186 1.00 0.00 N ATOM 257 CA THR A 22 4.114 4.977 -4.687 1.00 0.00 C ATOM 258 C THR A 22 3.878 4.988 -6.195 1.00 0.00 C ATOM 259 O THR A 22 3.673 6.045 -6.787 1.00 0.00 O ATOM 260 CB THR A 22 5.422 5.718 -4.401 1.00 0.00 C ATOM 261 OG1 THR A 22 6.017 5.265 -3.203 1.00 0.00 O ATOM 262 CG2 THR A 22 5.187 7.218 -4.237 1.00 0.00 C ATOM 0 H THR A 22 5.138 3.322 -3.931 1.00 0.00 H new ATOM 0 HA THR A 22 3.283 5.469 -4.182 1.00 0.00 H new ATOM 0 HB THR A 22 6.073 5.522 -5.253 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.420 4.384 -3.351 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.136 7.715 -4.035 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.754 7.621 -5.153 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.503 7.390 -3.406 1.00 0.00 H new ATOM 270 N SER A 23 3.904 3.813 -6.830 1.00 0.00 N ATOM 271 CA SER A 23 3.605 3.694 -8.248 1.00 0.00 C ATOM 272 C SER A 23 2.116 3.448 -8.469 1.00 0.00 C ATOM 273 O SER A 23 1.611 3.637 -9.576 1.00 0.00 O ATOM 274 CB SER A 23 4.385 2.534 -8.847 1.00 0.00 C ATOM 275 OG SER A 23 5.762 2.830 -8.916 1.00 0.00 O ATOM 0 H SER A 23 4.131 2.929 -6.375 1.00 0.00 H new ATOM 0 HA SER A 23 3.891 4.628 -8.732 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.232 1.639 -8.244 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.007 2.314 -9.845 1.00 0.00 H new ATOM 0 HG SER A 23 6.235 2.353 -8.203 1.00 0.00 H new ATOM 281 N LEU A 24 1.420 3.027 -7.412 1.00 0.00 N ATOM 282 CA LEU A 24 0.008 2.687 -7.464 1.00 0.00 C ATOM 283 C LEU A 24 -0.802 3.624 -6.576 1.00 0.00 C ATOM 284 O LEU A 24 -2.032 3.622 -6.630 1.00 0.00 O ATOM 285 CB LEU A 24 -0.157 1.237 -7.019 1.00 0.00 C ATOM 286 CG LEU A 24 0.428 0.250 -8.034 1.00 0.00 C ATOM 287 CD1 LEU A 24 0.361 -1.166 -7.468 1.00 0.00 C ATOM 288 CD2 LEU A 24 -0.341 0.281 -9.355 1.00 0.00 C ATOM 0 H LEU A 24 1.832 2.913 -6.486 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.363 2.801 -8.482 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.332 1.097 -6.055 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.216 1.022 -6.874 1.00 0.00 H new ATOM 0 HG LEU A 24 1.461 0.543 -8.222 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.778 -1.867 -8.191 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.935 -1.215 -6.543 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.677 -1.428 -7.265 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.102 -0.432 -10.051 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.383 0.014 -9.176 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.292 1.283 -9.781 1.00 0.00 H new ATOM 300 N THR A 25 -0.111 4.420 -5.760 1.00 0.00 N ATOM 301 CA THR A 25 -0.713 5.475 -4.966 1.00 0.00 C ATOM 302 C THR A 25 0.129 6.731 -5.158 1.00 0.00 C ATOM 303 O THR A 25 1.299 6.633 -5.521 1.00 0.00 O ATOM 304 CB THR A 25 -0.785 5.094 -3.487 1.00 0.00 C ATOM 305 OG1 THR A 25 0.520 4.939 -2.978 1.00 0.00 O ATOM 306 CG2 THR A 25 -1.562 3.797 -3.282 1.00 0.00 C ATOM 0 H THR A 25 0.898 4.343 -5.635 1.00 0.00 H new ATOM 0 HA THR A 25 -1.739 5.645 -5.294 1.00 0.00 H new ATOM 0 HB THR A 25 -1.306 5.892 -2.957 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.989 4.244 -3.485 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.594 3.556 -2.219 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.578 3.919 -3.657 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.070 2.989 -3.823 1.00 0.00 H new ATOM 314 N LYS A 26 -0.444 7.914 -4.922 1.00 0.00 N ATOM 315 CA LYS A 26 0.238 9.174 -5.198 1.00 0.00 C ATOM 316 C LYS A 26 0.600 9.927 -3.921 1.00 0.00 C ATOM 317 O LYS A 26 0.716 11.150 -3.931 1.00 0.00 O ATOM 318 CB LYS A 26 -0.579 10.009 -6.190 1.00 0.00 C ATOM 319 CG LYS A 26 -0.819 9.255 -7.506 1.00 0.00 C ATOM 320 CD LYS A 26 0.480 8.797 -8.180 1.00 0.00 C ATOM 321 CE LYS A 26 1.384 9.991 -8.491 1.00 0.00 C ATOM 322 NZ LYS A 26 2.638 9.557 -9.137 1.00 0.00 N ATOM 0 H LYS A 26 -1.383 8.022 -4.539 1.00 0.00 H new ATOM 0 HA LYS A 26 1.195 8.955 -5.673 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.537 10.272 -5.742 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.056 10.943 -6.396 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.447 8.385 -7.311 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.370 9.899 -8.192 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.005 8.098 -7.529 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.248 8.262 -9.101 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.858 10.688 -9.143 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.613 10.527 -7.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.231 10.388 -9.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.149 8.910 -8.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.418 9.067 -10.028 1.00 0.00 H new ATOM 336 N CYS A 27 0.775 9.191 -2.821 1.00 0.00 N ATOM 337 CA CYS A 27 1.231 9.758 -1.564 1.00 0.00 C ATOM 338 C CYS A 27 2.759 9.783 -1.555 1.00 0.00 C ATOM 339 O CYS A 27 3.392 9.358 -2.518 1.00 0.00 O ATOM 340 CB CYS A 27 0.680 8.930 -0.399 1.00 0.00 C ATOM 341 SG CYS A 27 1.309 7.233 -0.512 1.00 0.00 S ATOM 0 H CYS A 27 0.603 8.186 -2.784 1.00 0.00 H new ATOM 0 HA CYS A 27 0.867 10.779 -1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.976 9.376 0.550 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.410 8.928 -0.424 1.00 0.00 H new ATOM 0 HG CYS A 27 0.790 6.646 -1.549 1.00 0.00 H new ATOM 347 N ASP A 28 3.365 10.278 -0.474 1.00 0.00 N ATOM 348 CA ASP A 28 4.806 10.256 -0.333 1.00 0.00 C ATOM 349 C ASP A 28 5.283 8.825 -0.069 1.00 0.00 C ATOM 350 O ASP A 28 4.518 8.002 0.436 1.00 0.00 O ATOM 351 CB ASP A 28 5.188 11.178 0.818 1.00 0.00 C ATOM 352 CG ASP A 28 4.803 12.627 0.529 1.00 0.00 C ATOM 353 OD1 ASP A 28 5.542 13.276 -0.244 1.00 0.00 O ATOM 354 OD2 ASP A 28 3.775 13.073 1.087 1.00 0.00 O ATOM 0 H ASP A 28 2.871 10.698 0.313 1.00 0.00 H new ATOM 0 HA ASP A 28 5.284 10.603 -1.249 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.694 10.845 1.731 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.262 11.115 0.995 1.00 0.00 H new ATOM 672 N ALA A 46 -1.132 -4.330 1.662 1.00 0.00 N ATOM 673 CA ALA A 46 -0.922 -2.980 2.152 1.00 0.00 C ATOM 674 C ALA A 46 -1.688 -1.932 1.353 1.00 0.00 C ATOM 675 O ALA A 46 -2.046 -0.889 1.898 1.00 0.00 O ATOM 676 CB ALA A 46 0.572 -2.697 2.069 1.00 0.00 C ATOM 0 HA ALA A 46 -1.295 -2.917 3.174 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.772 -1.688 2.430 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.113 -3.416 2.684 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.902 -2.784 1.034 1.00 0.00 H new ATOM 682 N LEU A 47 -1.951 -2.186 0.069 1.00 0.00 N ATOM 683 CA LEU A 47 -2.681 -1.222 -0.739 1.00 0.00 C ATOM 684 C LEU A 47 -4.141 -1.178 -0.310 1.00 0.00 C ATOM 685 O LEU A 47 -4.763 -0.122 -0.372 1.00 0.00 O ATOM 686 CB LEU A 47 -2.550 -1.588 -2.221 1.00 0.00 C ATOM 687 CG LEU A 47 -1.148 -1.319 -2.773 1.00 0.00 C ATOM 688 CD1 LEU A 47 -1.091 -1.795 -4.224 1.00 0.00 C ATOM 689 CD2 LEU A 47 -0.804 0.170 -2.735 1.00 0.00 C ATOM 0 H LEU A 47 -1.673 -3.036 -0.421 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.258 -0.228 -0.591 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.792 -2.642 -2.354 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.279 -1.018 -2.798 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.429 -1.854 -2.153 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.096 -1.609 -4.629 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.306 -2.863 -4.265 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.830 -1.253 -4.814 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.199 0.322 -3.135 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.523 0.725 -3.338 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.842 0.526 -1.706 1.00 0.00 H new ATOM 701 N ASN A 48 -4.696 -2.310 0.132 1.00 0.00 N ATOM 702 CA ASN A 48 -6.079 -2.381 0.581 1.00 0.00 C ATOM 703 C ASN A 48 -6.241 -1.561 1.854 1.00 0.00 C ATOM 704 O ASN A 48 -7.265 -0.913 2.051 1.00 0.00 O ATOM 705 CB ASN A 48 -6.455 -3.839 0.853 1.00 0.00 C ATOM 706 CG ASN A 48 -5.965 -4.729 -0.267 1.00 0.00 C ATOM 707 OD1 ASN A 48 -6.678 -5.017 -1.223 1.00 0.00 O ATOM 708 ND2 ASN A 48 -4.718 -5.161 -0.131 1.00 0.00 N ATOM 0 H ASN A 48 -4.196 -3.198 0.187 1.00 0.00 H new ATOM 0 HA ASN A 48 -6.734 -1.980 -0.192 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -6.021 -4.162 1.799 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -7.537 -3.930 0.951 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.307 -5.765 -0.843 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.170 -4.890 0.686 1.00 0.00 H new ATOM 715 N ASP A 49 -5.217 -1.601 2.705 1.00 0.00 N ATOM 716 CA ASP A 49 -5.205 -0.839 3.945 1.00 0.00 C ATOM 717 C ASP A 49 -5.189 0.660 3.643 1.00 0.00 C ATOM 718 O ASP A 49 -5.732 1.460 4.402 1.00 0.00 O ATOM 719 CB ASP A 49 -3.962 -1.254 4.732 1.00 0.00 C ATOM 720 CG ASP A 49 -3.978 -0.800 6.190 1.00 0.00 C ATOM 721 OD1 ASP A 49 -5.074 -0.483 6.701 1.00 0.00 O ATOM 722 OD2 ASP A 49 -2.883 -0.772 6.792 1.00 0.00 O ATOM 0 H ASP A 49 -4.378 -2.161 2.552 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.101 -1.042 4.532 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -3.868 -2.339 4.700 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.079 -0.843 4.243 1.00 0.00 H new ATOM 727 N TYR A 50 -4.570 1.039 2.523 1.00 0.00 N ATOM 728 CA TYR A 50 -4.537 2.422 2.073 1.00 0.00 C ATOM 729 C TYR A 50 -5.848 2.780 1.375 1.00 0.00 C ATOM 730 O TYR A 50 -6.301 3.919 1.452 1.00 0.00 O ATOM 731 CB TYR A 50 -3.340 2.594 1.140 1.00 0.00 C ATOM 732 CG TYR A 50 -3.146 4.001 0.632 1.00 0.00 C ATOM 733 CD1 TYR A 50 -2.355 4.910 1.353 1.00 0.00 C ATOM 734 CD2 TYR A 50 -3.758 4.395 -0.566 1.00 0.00 C ATOM 735 CE1 TYR A 50 -2.178 6.216 0.873 1.00 0.00 C ATOM 736 CE2 TYR A 50 -3.592 5.702 -1.048 1.00 0.00 C ATOM 737 CZ TYR A 50 -2.796 6.619 -0.329 1.00 0.00 C ATOM 738 OH TYR A 50 -2.634 7.889 -0.794 1.00 0.00 O ATOM 0 H TYR A 50 -4.079 0.392 1.906 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.428 3.097 2.922 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.437 2.282 1.665 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.460 1.926 0.287 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.884 4.604 2.275 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.360 3.690 -1.120 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.567 6.915 1.425 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.072 6.005 -1.967 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.128 7.995 -1.634 1.00 0.00 H new ATOM 748 N TYR A 51 -6.461 1.810 0.694 1.00 0.00 N ATOM 749 CA TYR A 51 -7.747 1.997 0.032 1.00 0.00 C ATOM 750 C TYR A 51 -8.902 1.953 1.033 1.00 0.00 C ATOM 751 O TYR A 51 -10.057 2.151 0.655 1.00 0.00 O ATOM 752 CB TYR A 51 -7.926 0.936 -1.054 1.00 0.00 C ATOM 753 CG TYR A 51 -6.870 0.980 -2.131 1.00 0.00 C ATOM 754 CD1 TYR A 51 -6.369 2.218 -2.561 1.00 0.00 C ATOM 755 CD2 TYR A 51 -6.384 -0.211 -2.696 1.00 0.00 C ATOM 756 CE1 TYR A 51 -5.383 2.276 -3.553 1.00 0.00 C ATOM 757 CE2 TYR A 51 -5.398 -0.160 -3.694 1.00 0.00 C ATOM 758 CZ TYR A 51 -4.896 1.083 -4.128 1.00 0.00 C ATOM 759 OH TYR A 51 -3.942 1.128 -5.100 1.00 0.00 O ATOM 0 H TYR A 51 -6.076 0.871 0.588 1.00 0.00 H new ATOM 0 HA TYR A 51 -7.758 2.984 -0.430 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -7.917 -0.050 -0.590 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -8.906 1.063 -1.514 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -6.746 3.131 -2.124 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.768 -1.164 -2.363 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.996 3.231 -3.877 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -5.024 -1.075 -4.130 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.721 0.216 -5.384 1.00 0.00 H new ATOM 769 N ASP A 52 -8.600 1.698 2.307 1.00 0.00 N ATOM 770 CA ASP A 52 -9.582 1.691 3.376 1.00 0.00 C ATOM 771 C ASP A 52 -9.488 2.952 4.229 1.00 0.00 C ATOM 772 O ASP A 52 -10.481 3.376 4.814 1.00 0.00 O ATOM 773 CB ASP A 52 -9.296 0.493 4.280 1.00 0.00 C ATOM 774 CG ASP A 52 -9.708 -0.849 3.666 1.00 0.00 C ATOM 775 OD1 ASP A 52 -10.514 -0.838 2.709 1.00 0.00 O ATOM 776 OD2 ASP A 52 -9.212 -1.881 4.169 1.00 0.00 O ATOM 0 H ASP A 52 -7.653 1.489 2.622 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.576 1.640 2.931 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.231 0.467 4.509 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -9.822 0.628 5.225 1.00 0.00 H new ATOM 781 N LYS A 53 -8.295 3.554 4.300 1.00 0.00 N ATOM 782 CA LYS A 53 -8.020 4.627 5.250 1.00 0.00 C ATOM 783 C LYS A 53 -7.441 5.890 4.610 1.00 0.00 C ATOM 784 O LYS A 53 -7.281 6.895 5.299 1.00 0.00 O ATOM 785 CB LYS A 53 -7.083 4.055 6.312 1.00 0.00 C ATOM 786 CG LYS A 53 -7.885 3.188 7.283 1.00 0.00 C ATOM 787 CD LYS A 53 -7.042 2.025 7.791 1.00 0.00 C ATOM 788 CE LYS A 53 -5.718 2.492 8.392 1.00 0.00 C ATOM 789 NZ LYS A 53 -4.907 1.342 8.831 1.00 0.00 N ATOM 0 H LYS A 53 -7.503 3.311 3.705 1.00 0.00 H new ATOM 0 HA LYS A 53 -8.961 4.960 5.688 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -6.299 3.462 5.840 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -6.590 4.864 6.851 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -8.223 3.793 8.124 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -8.777 2.807 6.786 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -7.605 1.471 8.542 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.844 1.336 6.970 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -5.164 3.073 7.655 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -5.910 3.151 9.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -3.917 1.639 8.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -5.271 0.987 9.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -4.960 0.587 8.117 1.00 0.00 H new ATOM 803 N GLU A 54 -7.128 5.858 3.314 1.00 0.00 N ATOM 804 CA GLU A 54 -6.571 7.011 2.607 1.00 0.00 C ATOM 805 C GLU A 54 -7.207 7.172 1.225 1.00 0.00 C ATOM 806 O GLU A 54 -6.726 7.960 0.413 1.00 0.00 O ATOM 807 CB GLU A 54 -5.054 6.866 2.452 1.00 0.00 C ATOM 808 CG GLU A 54 -4.319 6.753 3.789 1.00 0.00 C ATOM 809 CD GLU A 54 -4.425 8.018 4.642 1.00 0.00 C ATOM 810 OE1 GLU A 54 -4.731 9.096 4.080 1.00 0.00 O ATOM 811 OE2 GLU A 54 -4.195 7.901 5.868 1.00 0.00 O ATOM 0 H GLU A 54 -7.253 5.034 2.726 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.792 7.898 3.201 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.840 5.982 1.851 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -4.668 7.725 1.904 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -4.724 5.910 4.349 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.267 6.536 3.601 1.00 0.00 H new ATOM 818 N ILE A 55 -8.286 6.432 0.949 1.00 0.00 N ATOM 819 CA ILE A 55 -8.927 6.454 -0.355 1.00 0.00 C ATOM 820 C ILE A 55 -9.529 7.831 -0.642 1.00 0.00 C ATOM 821 O ILE A 55 -10.021 8.504 0.262 1.00 0.00 O ATOM 822 CB ILE A 55 -9.956 5.322 -0.435 1.00 0.00 C ATOM 823 CG1 ILE A 55 -10.528 5.248 -1.853 1.00 0.00 C ATOM 824 CG2 ILE A 55 -11.063 5.503 0.609 1.00 0.00 C ATOM 825 CD1 ILE A 55 -11.411 4.012 -2.045 1.00 0.00 C ATOM 0 H ILE A 55 -8.731 5.808 1.622 1.00 0.00 H new ATOM 0 HA ILE A 55 -8.186 6.281 -1.136 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.460 4.378 -0.210 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -11.110 6.146 -2.058 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.711 5.227 -2.574 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.778 4.684 0.527 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -10.625 5.504 1.607 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.575 6.450 0.436 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.798 3.996 -3.064 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.822 3.113 -1.866 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -12.243 4.046 -1.342 1.00 0.00 H new ATOM 837 N GLY A 56 -9.490 8.249 -1.913 1.00 0.00 N ATOM 838 CA GLY A 56 -9.941 9.570 -2.333 1.00 0.00 C ATOM 839 C GLY A 56 -11.437 9.647 -2.631 1.00 0.00 C ATOM 840 O GLY A 56 -11.919 10.694 -3.063 1.00 0.00 O ATOM 0 H GLY A 56 -9.142 7.673 -2.679 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -9.698 10.291 -1.553 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -9.387 9.866 -3.224 1.00 0.00 H new ATOM 844 N THR A 57 -12.179 8.561 -2.407 1.00 0.00 N ATOM 845 CA THR A 57 -13.600 8.498 -2.721 1.00 0.00 C ATOM 846 C THR A 57 -14.291 7.495 -1.801 1.00 0.00 C ATOM 847 O THR A 57 -13.625 6.710 -1.128 1.00 0.00 O ATOM 848 CB THR A 57 -13.787 8.126 -4.196 1.00 0.00 C ATOM 849 OG1 THR A 57 -15.149 8.236 -4.545 1.00 0.00 O ATOM 850 CG2 THR A 57 -13.312 6.702 -4.486 1.00 0.00 C ATOM 0 H THR A 57 -11.807 7.702 -2.002 1.00 0.00 H new ATOM 0 HA THR A 57 -14.057 9.474 -2.557 1.00 0.00 H new ATOM 0 HB THR A 57 -13.185 8.815 -4.789 1.00 0.00 H new ATOM 0 HG1 THR A 57 -15.265 7.999 -5.489 1.00 0.00 H new ATOM 0 HG21 THR A 57 -13.461 6.477 -5.542 1.00 0.00 H new ATOM 0 HG22 THR A 57 -12.253 6.615 -4.243 1.00 0.00 H new ATOM 0 HG23 THR A 57 -13.882 5.998 -3.880 1.00 0.00 H new ATOM 858 N PHE A 58 -15.625 7.518 -1.767 1.00 0.00 N ATOM 859 CA PHE A 58 -16.389 6.645 -0.885 1.00 0.00 C ATOM 860 C PHE A 58 -17.626 6.055 -1.564 1.00 0.00 C ATOM 861 O PHE A 58 -18.358 5.268 -0.962 1.00 0.00 O ATOM 862 CB PHE A 58 -16.763 7.449 0.353 1.00 0.00 C ATOM 863 CG PHE A 58 -17.239 6.574 1.479 1.00 0.00 C ATOM 864 CD1 PHE A 58 -16.301 5.877 2.253 1.00 0.00 C ATOM 865 CD2 PHE A 58 -18.608 6.453 1.741 1.00 0.00 C ATOM 866 CE1 PHE A 58 -16.735 5.056 3.300 1.00 0.00 C ATOM 867 CE2 PHE A 58 -19.040 5.635 2.794 1.00 0.00 C ATOM 868 CZ PHE A 58 -18.104 4.942 3.577 1.00 0.00 C ATOM 0 H PHE A 58 -16.197 8.135 -2.344 1.00 0.00 H new ATOM 0 HA PHE A 58 -15.775 5.787 -0.612 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -15.899 8.025 0.684 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -17.544 8.165 0.097 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -15.246 5.973 2.042 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -19.327 6.986 1.136 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -16.016 4.511 3.894 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -20.095 5.538 3.003 1.00 0.00 H new ATOM 0 HZ PHE A 58 -18.439 4.320 4.394 1.00 0.00 H new ATOM 878 N THR A 59 -17.859 6.435 -2.819 1.00 0.00 N ATOM 879 CA THR A 59 -19.002 5.997 -3.605 1.00 0.00 C ATOM 880 C THR A 59 -18.567 5.589 -5.009 1.00 0.00 C ATOM 881 O THR A 59 -17.446 5.870 -5.429 1.00 0.00 O ATOM 882 CB THR A 59 -20.055 7.105 -3.674 1.00 0.00 C ATOM 883 OG1 THR A 59 -19.502 8.270 -4.248 1.00 0.00 O ATOM 884 CG2 THR A 59 -20.582 7.440 -2.280 1.00 0.00 C ATOM 0 H THR A 59 -17.242 7.070 -3.325 1.00 0.00 H new ATOM 0 HA THR A 59 -19.441 5.127 -3.117 1.00 0.00 H new ATOM 0 HB THR A 59 -20.878 6.746 -4.291 1.00 0.00 H new ATOM 0 HG1 THR A 59 -20.186 8.971 -4.288 1.00 0.00 H new ATOM 0 HG21 THR A 59 -21.329 8.230 -2.354 1.00 0.00 H new ATOM 0 HG22 THR A 59 -21.035 6.552 -1.839 1.00 0.00 H new ATOM 0 HG23 THR A 59 -19.758 7.777 -1.651 1.00 0.00 H new