USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=12 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 12 SER OG : rot 170:sc= 0.719 USER MOD Set 1.2: A 15 GLN : amide:sc= -0.743 K(o=-0.024,f=0.69) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 88:sc= 1.25 USER MOD Single : A 23 SER OG : rot 104:sc= 1.23 USER MOD Single : A 25 THR OG1 : rot -60:sc= 1.21 USER MOD Single : A 26 LYS NZ :NH3+ -158:sc= 0.925 (180deg=0.658) USER MOD Single : A 27 CYS SG : rot 180:sc= 0.298 USER MOD Single : A 48 ASN : amide:sc= -1.6! K(o=-1.6!,f=0.26) USER MOD Single : A 50 TYR OH : rot 180:sc= -0.0844 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 170:sc= 1.16 (180deg=1.07) USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.0485 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 16.972 -1.206 -1.289 1.00 0.00 N ATOM 110 CA SER A 12 16.666 -1.771 0.018 1.00 0.00 C ATOM 111 C SER A 12 15.434 -2.667 -0.099 1.00 0.00 C ATOM 112 O SER A 12 14.742 -2.625 -1.114 1.00 0.00 O ATOM 113 CB SER A 12 16.451 -0.641 1.029 1.00 0.00 C ATOM 114 OG SER A 12 15.076 -0.389 1.233 1.00 0.00 O ATOM 0 HA SER A 12 17.498 -2.380 0.372 1.00 0.00 H new ATOM 0 HB2 SER A 12 16.919 -0.905 1.977 1.00 0.00 H new ATOM 0 HB3 SER A 12 16.940 0.266 0.673 1.00 0.00 H new ATOM 0 HG SER A 12 14.964 0.219 1.994 1.00 0.00 H new ATOM 120 N PRO A 13 15.138 -3.482 0.921 1.00 0.00 N ATOM 121 CA PRO A 13 14.025 -4.414 0.897 1.00 0.00 C ATOM 122 C PRO A 13 12.714 -3.657 1.021 1.00 0.00 C ATOM 123 O PRO A 13 11.677 -4.101 0.529 1.00 0.00 O ATOM 124 CB PRO A 13 14.232 -5.279 2.139 1.00 0.00 C ATOM 125 CG PRO A 13 14.868 -4.283 3.112 1.00 0.00 C ATOM 126 CD PRO A 13 15.833 -3.542 2.192 1.00 0.00 C ATOM 0 HA PRO A 13 13.986 -4.995 -0.025 1.00 0.00 H new ATOM 0 HB2 PRO A 13 13.292 -5.679 2.520 1.00 0.00 H new ATOM 0 HB3 PRO A 13 14.884 -6.130 1.941 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.130 -3.616 3.558 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.384 -4.782 3.933 1.00 0.00 H new ATOM 0 HD2 PRO A 13 16.058 -2.545 2.571 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.782 -4.070 2.102 1.00 0.00 H new ATOM 134 N GLU A 14 12.771 -2.503 1.684 1.00 0.00 N ATOM 135 CA GLU A 14 11.621 -1.642 1.835 1.00 0.00 C ATOM 136 C GLU A 14 11.400 -0.897 0.525 1.00 0.00 C ATOM 137 O GLU A 14 10.265 -0.614 0.166 1.00 0.00 O ATOM 138 CB GLU A 14 11.869 -0.668 2.987 1.00 0.00 C ATOM 139 CG GLU A 14 12.012 -1.394 4.323 1.00 0.00 C ATOM 140 CD GLU A 14 12.147 -0.416 5.489 1.00 0.00 C ATOM 141 OE1 GLU A 14 12.745 0.665 5.280 1.00 0.00 O ATOM 142 OE2 GLU A 14 11.653 -0.756 6.586 1.00 0.00 O ATOM 0 H GLU A 14 13.618 -2.148 2.127 1.00 0.00 H new ATOM 0 HA GLU A 14 10.729 -2.224 2.067 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.773 -0.092 2.788 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.045 0.043 3.046 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.144 -2.034 4.484 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.886 -2.045 4.291 1.00 0.00 H new ATOM 149 N GLN A 15 12.485 -0.578 -0.188 1.00 0.00 N ATOM 150 CA GLN A 15 12.405 0.144 -1.446 1.00 0.00 C ATOM 151 C GLN A 15 11.756 -0.714 -2.515 1.00 0.00 C ATOM 152 O GLN A 15 11.098 -0.206 -3.417 1.00 0.00 O ATOM 153 CB GLN A 15 13.819 0.543 -1.877 1.00 0.00 C ATOM 154 CG GLN A 15 13.889 2.056 -2.038 1.00 0.00 C ATOM 155 CD GLN A 15 13.399 2.723 -0.760 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.672 3.712 -0.795 1.00 0.00 O ATOM 157 NE2 GLN A 15 13.799 2.172 0.383 1.00 0.00 N ATOM 0 H GLN A 15 13.436 -0.815 0.095 1.00 0.00 H new ATOM 0 HA GLN A 15 11.793 1.036 -1.312 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.545 0.211 -1.135 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.077 0.054 -2.816 1.00 0.00 H new ATOM 0 HG2 GLN A 15 14.913 2.363 -2.252 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.278 2.372 -2.884 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.403 1.350 0.369 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.501 2.571 1.273 1.00 0.00 H new ATOM 166 N GLU A 16 11.949 -2.021 -2.403 1.00 0.00 N ATOM 167 CA GLU A 16 11.404 -2.949 -3.380 1.00 0.00 C ATOM 168 C GLU A 16 9.900 -3.123 -3.207 1.00 0.00 C ATOM 169 O GLU A 16 9.234 -3.686 -4.073 1.00 0.00 O ATOM 170 CB GLU A 16 12.123 -4.296 -3.279 1.00 0.00 C ATOM 171 CG GLU A 16 13.553 -4.130 -3.779 1.00 0.00 C ATOM 172 CD GLU A 16 14.327 -5.439 -3.718 1.00 0.00 C ATOM 173 OE1 GLU A 16 14.437 -5.996 -2.604 1.00 0.00 O ATOM 174 OE2 GLU A 16 14.809 -5.880 -4.786 1.00 0.00 O ATOM 0 H GLU A 16 12.477 -2.460 -1.648 1.00 0.00 H new ATOM 0 HA GLU A 16 11.570 -2.534 -4.374 1.00 0.00 H new ATOM 0 HB2 GLU A 16 12.123 -4.647 -2.247 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.601 -5.047 -3.872 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.539 -3.763 -4.805 1.00 0.00 H new ATOM 0 HG3 GLU A 16 14.063 -3.377 -3.178 1.00 0.00 H new ATOM 181 N ALA A 17 9.369 -2.633 -2.084 1.00 0.00 N ATOM 182 CA ALA A 17 7.938 -2.637 -1.825 1.00 0.00 C ATOM 183 C ALA A 17 7.358 -1.221 -1.829 1.00 0.00 C ATOM 184 O ALA A 17 6.170 -1.046 -2.088 1.00 0.00 O ATOM 185 CB ALA A 17 7.690 -3.336 -0.489 1.00 0.00 C ATOM 0 H ALA A 17 9.924 -2.224 -1.332 1.00 0.00 H new ATOM 0 HA ALA A 17 7.429 -3.178 -2.623 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.621 -3.348 -0.278 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.062 -4.359 -0.539 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.210 -2.799 0.304 1.00 0.00 H new ATOM 191 N ILE A 18 8.180 -0.207 -1.545 1.00 0.00 N ATOM 192 CA ILE A 18 7.734 1.181 -1.480 1.00 0.00 C ATOM 193 C ILE A 18 7.669 1.798 -2.872 1.00 0.00 C ATOM 194 O ILE A 18 6.812 2.644 -3.116 1.00 0.00 O ATOM 195 CB ILE A 18 8.678 1.963 -0.553 1.00 0.00 C ATOM 196 CG1 ILE A 18 8.381 1.580 0.904 1.00 0.00 C ATOM 197 CG2 ILE A 18 8.513 3.474 -0.737 1.00 0.00 C ATOM 198 CD1 ILE A 18 9.485 2.052 1.854 1.00 0.00 C ATOM 0 H ILE A 18 9.174 -0.329 -1.354 1.00 0.00 H new ATOM 0 HA ILE A 18 6.724 1.224 -1.072 1.00 0.00 H new ATOM 0 HB ILE A 18 9.707 1.706 -0.806 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.430 2.017 1.208 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.274 0.498 0.981 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.194 3.999 -0.067 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.740 3.742 -1.769 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.486 3.759 -0.506 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.236 1.761 2.874 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.432 1.595 1.567 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.574 3.137 1.798 1.00 0.00 H new ATOM 210 N GLU A 19 8.549 1.398 -3.795 1.00 0.00 N ATOM 211 CA GLU A 19 8.536 2.000 -5.119 1.00 0.00 C ATOM 212 C GLU A 19 7.263 1.626 -5.872 1.00 0.00 C ATOM 213 O GLU A 19 6.744 2.439 -6.631 1.00 0.00 O ATOM 214 CB GLU A 19 9.774 1.572 -5.909 1.00 0.00 C ATOM 215 CG GLU A 19 11.016 2.305 -5.397 1.00 0.00 C ATOM 216 CD GLU A 19 12.251 1.913 -6.202 1.00 0.00 C ATOM 217 OE1 GLU A 19 12.331 2.331 -7.379 1.00 0.00 O ATOM 218 OE2 GLU A 19 13.111 1.198 -5.643 1.00 0.00 O ATOM 0 H GLU A 19 9.259 0.680 -3.651 1.00 0.00 H new ATOM 0 HA GLU A 19 8.555 3.084 -5.004 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.917 0.495 -5.818 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.629 1.786 -6.968 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.861 3.382 -5.463 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.174 2.070 -4.344 1.00 0.00 H new ATOM 225 N SER A 20 6.750 0.409 -5.670 1.00 0.00 N ATOM 226 CA SER A 20 5.529 -0.037 -6.318 1.00 0.00 C ATOM 227 C SER A 20 4.291 0.487 -5.600 1.00 0.00 C ATOM 228 O SER A 20 3.226 0.590 -6.206 1.00 0.00 O ATOM 229 CB SER A 20 5.532 -1.564 -6.316 1.00 0.00 C ATOM 230 OG SER A 20 6.622 -2.042 -7.077 1.00 0.00 O ATOM 0 H SER A 20 7.172 -0.286 -5.055 1.00 0.00 H new ATOM 0 HA SER A 20 5.495 0.350 -7.336 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.600 -1.935 -5.293 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.596 -1.939 -6.730 1.00 0.00 H new ATOM 0 HG SER A 20 6.620 -3.022 -7.071 1.00 0.00 H new ATOM 236 N PHE A 21 4.416 0.823 -4.314 1.00 0.00 N ATOM 237 CA PHE A 21 3.313 1.386 -3.554 1.00 0.00 C ATOM 238 C PHE A 21 3.090 2.826 -3.996 1.00 0.00 C ATOM 239 O PHE A 21 1.959 3.241 -4.236 1.00 0.00 O ATOM 240 CB PHE A 21 3.663 1.317 -2.069 1.00 0.00 C ATOM 241 CG PHE A 21 2.532 1.644 -1.112 1.00 0.00 C ATOM 242 CD1 PHE A 21 1.973 2.932 -1.086 1.00 0.00 C ATOM 243 CD2 PHE A 21 2.037 0.661 -0.240 1.00 0.00 C ATOM 244 CE1 PHE A 21 0.911 3.226 -0.222 1.00 0.00 C ATOM 245 CE2 PHE A 21 0.973 0.956 0.624 1.00 0.00 C ATOM 246 CZ PHE A 21 0.404 2.236 0.628 1.00 0.00 C ATOM 0 H PHE A 21 5.278 0.712 -3.780 1.00 0.00 H new ATOM 0 HA PHE A 21 2.394 0.826 -3.728 1.00 0.00 H new ATOM 0 HB2 PHE A 21 4.025 0.313 -1.846 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.488 2.003 -1.876 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.365 3.700 -1.736 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.477 -0.325 -0.235 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.483 4.217 -0.211 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.591 0.195 1.288 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.424 2.459 1.285 1.00 0.00 H new ATOM 256 N THR A 22 4.186 3.578 -4.100 1.00 0.00 N ATOM 257 CA THR A 22 4.164 4.972 -4.541 1.00 0.00 C ATOM 258 C THR A 22 3.916 5.063 -6.046 1.00 0.00 C ATOM 259 O THR A 22 3.750 6.156 -6.582 1.00 0.00 O ATOM 260 CB THR A 22 5.496 5.653 -4.232 1.00 0.00 C ATOM 261 OG1 THR A 22 6.036 5.185 -3.014 1.00 0.00 O ATOM 262 CG2 THR A 22 5.323 7.166 -4.089 1.00 0.00 C ATOM 0 H THR A 22 5.120 3.234 -3.879 1.00 0.00 H new ATOM 0 HA THR A 22 3.357 5.471 -4.005 1.00 0.00 H new ATOM 0 HB THR A 22 6.161 5.419 -5.063 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.581 4.388 -3.182 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.288 7.623 -3.869 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.930 7.577 -5.019 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.628 7.378 -3.277 1.00 0.00 H new ATOM 270 N SER A 23 3.889 3.919 -6.738 1.00 0.00 N ATOM 271 CA SER A 23 3.582 3.911 -8.155 1.00 0.00 C ATOM 272 C SER A 23 2.083 3.749 -8.369 1.00 0.00 C ATOM 273 O SER A 23 1.528 4.287 -9.324 1.00 0.00 O ATOM 274 CB SER A 23 4.313 2.766 -8.841 1.00 0.00 C ATOM 275 OG SER A 23 5.698 3.020 -8.911 1.00 0.00 O ATOM 0 H SER A 23 4.075 3.000 -6.337 1.00 0.00 H new ATOM 0 HA SER A 23 3.907 4.859 -8.584 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.137 1.839 -8.296 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.914 2.625 -9.846 1.00 0.00 H new ATOM 0 HG SER A 23 6.164 2.477 -8.242 1.00 0.00 H new ATOM 281 N LEU A 24 1.429 3.006 -7.471 1.00 0.00 N ATOM 282 CA LEU A 24 0.007 2.719 -7.561 1.00 0.00 C ATOM 283 C LEU A 24 -0.806 3.675 -6.697 1.00 0.00 C ATOM 284 O LEU A 24 -2.017 3.783 -6.864 1.00 0.00 O ATOM 285 CB LEU A 24 -0.226 1.273 -7.137 1.00 0.00 C ATOM 286 CG LEU A 24 0.366 0.277 -8.144 1.00 0.00 C ATOM 287 CD1 LEU A 24 0.228 -1.143 -7.600 1.00 0.00 C ATOM 288 CD2 LEU A 24 -0.347 0.351 -9.495 1.00 0.00 C ATOM 0 H LEU A 24 1.881 2.587 -6.658 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.324 2.859 -8.590 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.220 1.106 -6.157 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.296 1.093 -7.035 1.00 0.00 H new ATOM 0 HG LEU A 24 1.415 0.536 -8.288 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.649 -1.849 -8.316 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.763 -1.224 -6.654 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.826 -1.371 -7.442 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.099 -0.368 -10.182 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.404 0.118 -9.362 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.246 1.356 -9.905 1.00 0.00 H new ATOM 300 N THR A 25 -0.134 4.365 -5.775 1.00 0.00 N ATOM 301 CA THR A 25 -0.724 5.442 -4.998 1.00 0.00 C ATOM 302 C THR A 25 0.233 6.621 -5.058 1.00 0.00 C ATOM 303 O THR A 25 1.441 6.423 -5.142 1.00 0.00 O ATOM 304 CB THR A 25 -0.984 5.019 -3.548 1.00 0.00 C ATOM 305 OG1 THR A 25 0.233 4.850 -2.867 1.00 0.00 O ATOM 306 CG2 THR A 25 -1.785 3.724 -3.472 1.00 0.00 C ATOM 0 H THR A 25 0.844 4.186 -5.549 1.00 0.00 H new ATOM 0 HA THR A 25 -1.694 5.712 -5.415 1.00 0.00 H new ATOM 0 HB THR A 25 -1.567 5.811 -3.078 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.764 4.158 -3.313 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.948 3.458 -2.428 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.747 3.862 -3.966 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.233 2.925 -3.968 1.00 0.00 H new ATOM 314 N LYS A 26 -0.279 7.850 -5.017 1.00 0.00 N ATOM 315 CA LYS A 26 0.554 9.030 -5.223 1.00 0.00 C ATOM 316 C LYS A 26 0.894 9.724 -3.906 1.00 0.00 C ATOM 317 O LYS A 26 1.204 10.913 -3.892 1.00 0.00 O ATOM 318 CB LYS A 26 -0.076 9.967 -6.256 1.00 0.00 C ATOM 319 CG LYS A 26 -0.454 9.244 -7.555 1.00 0.00 C ATOM 320 CD LYS A 26 0.687 8.406 -8.145 1.00 0.00 C ATOM 321 CE LYS A 26 0.259 7.891 -9.519 1.00 0.00 C ATOM 322 NZ LYS A 26 1.307 7.050 -10.125 1.00 0.00 N ATOM 0 H LYS A 26 -1.263 8.053 -4.844 1.00 0.00 H new ATOM 0 HA LYS A 26 1.509 8.706 -5.636 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.967 10.427 -5.828 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.622 10.773 -6.483 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.309 8.595 -7.365 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.771 9.981 -8.292 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.591 9.008 -8.232 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.922 7.571 -7.485 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.662 7.316 -9.424 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.042 8.734 -10.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.177 7.022 -11.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.242 7.448 -9.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.243 6.085 -9.742 1.00 0.00 H new ATOM 336 N CYS A 27 0.838 8.983 -2.797 1.00 0.00 N ATOM 337 CA CYS A 27 1.212 9.503 -1.492 1.00 0.00 C ATOM 338 C CYS A 27 2.736 9.590 -1.392 1.00 0.00 C ATOM 339 O CYS A 27 3.445 9.380 -2.375 1.00 0.00 O ATOM 340 CB CYS A 27 0.626 8.593 -0.408 1.00 0.00 C ATOM 341 SG CYS A 27 0.624 9.450 1.190 1.00 0.00 S ATOM 0 H CYS A 27 0.533 8.010 -2.784 1.00 0.00 H new ATOM 0 HA CYS A 27 0.812 10.507 -1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.390 8.303 -0.676 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.211 7.676 -0.337 1.00 0.00 H new ATOM 0 HG CYS A 27 0.123 8.669 2.101 1.00 0.00 H new ATOM 347 N ASP A 28 3.245 9.904 -0.202 1.00 0.00 N ATOM 348 CA ASP A 28 4.677 10.050 0.022 1.00 0.00 C ATOM 349 C ASP A 28 5.296 8.689 0.366 1.00 0.00 C ATOM 350 O ASP A 28 4.637 7.869 1.005 1.00 0.00 O ATOM 351 CB ASP A 28 4.891 11.081 1.128 1.00 0.00 C ATOM 352 CG ASP A 28 6.354 11.494 1.243 1.00 0.00 C ATOM 353 OD1 ASP A 28 7.088 10.792 1.969 1.00 0.00 O ATOM 354 OD2 ASP A 28 6.725 12.505 0.606 1.00 0.00 O ATOM 0 H ASP A 28 2.676 10.063 0.630 1.00 0.00 H new ATOM 0 HA ASP A 28 5.176 10.404 -0.880 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.280 11.961 0.928 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.554 10.669 2.079 1.00 0.00 H new ATOM 672 N ALA A 46 -1.219 -4.314 1.562 1.00 0.00 N ATOM 673 CA ALA A 46 -0.882 -2.980 2.024 1.00 0.00 C ATOM 674 C ALA A 46 -1.628 -1.906 1.241 1.00 0.00 C ATOM 675 O ALA A 46 -1.923 -0.843 1.782 1.00 0.00 O ATOM 676 CB ALA A 46 0.617 -2.811 1.835 1.00 0.00 C ATOM 0 HA ALA A 46 -1.171 -2.867 3.069 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.916 -1.818 2.171 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.145 -3.566 2.418 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.866 -2.928 0.780 1.00 0.00 H new ATOM 682 N LEU A 47 -1.934 -2.175 -0.030 1.00 0.00 N ATOM 683 CA LEU A 47 -2.638 -1.212 -0.858 1.00 0.00 C ATOM 684 C LEU A 47 -4.102 -1.131 -0.443 1.00 0.00 C ATOM 685 O LEU A 47 -4.706 -0.067 -0.524 1.00 0.00 O ATOM 686 CB LEU A 47 -2.500 -1.626 -2.325 1.00 0.00 C ATOM 687 CG LEU A 47 -1.083 -1.405 -2.858 1.00 0.00 C ATOM 688 CD1 LEU A 47 -1.020 -1.922 -4.290 1.00 0.00 C ATOM 689 CD2 LEU A 47 -0.706 0.076 -2.866 1.00 0.00 C ATOM 0 H LEU A 47 -1.704 -3.050 -0.501 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.204 -0.221 -0.727 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.766 -2.678 -2.430 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.206 -1.057 -2.929 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.387 -1.934 -2.207 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.016 -1.773 -4.687 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.261 -2.985 -4.304 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.738 -1.379 -4.905 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.307 0.191 -3.251 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.401 0.625 -3.502 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.755 0.469 -1.851 1.00 0.00 H new ATOM 701 N ASN A 48 -4.680 -2.250 0.002 1.00 0.00 N ATOM 702 CA ASN A 48 -6.073 -2.289 0.427 1.00 0.00 C ATOM 703 C ASN A 48 -6.240 -1.499 1.713 1.00 0.00 C ATOM 704 O ASN A 48 -7.260 -0.849 1.917 1.00 0.00 O ATOM 705 CB ASN A 48 -6.510 -3.738 0.648 1.00 0.00 C ATOM 706 CG ASN A 48 -5.969 -4.632 -0.448 1.00 0.00 C ATOM 707 OD1 ASN A 48 -6.627 -4.889 -1.451 1.00 0.00 O ATOM 708 ND2 ASN A 48 -4.746 -5.106 -0.245 1.00 0.00 N ATOM 0 H ASN A 48 -4.196 -3.145 0.076 1.00 0.00 H new ATOM 0 HA ASN A 48 -6.695 -1.845 -0.350 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -6.154 -4.087 1.618 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -7.598 -3.796 0.668 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.313 -5.714 -0.940 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.240 -4.863 0.606 1.00 0.00 H new ATOM 715 N ASP A 49 -5.226 -1.557 2.579 1.00 0.00 N ATOM 716 CA ASP A 49 -5.228 -0.811 3.833 1.00 0.00 C ATOM 717 C ASP A 49 -5.265 0.687 3.552 1.00 0.00 C ATOM 718 O ASP A 49 -5.799 1.463 4.341 1.00 0.00 O ATOM 719 CB ASP A 49 -3.954 -1.180 4.600 1.00 0.00 C ATOM 720 CG ASP A 49 -3.977 -0.746 6.064 1.00 0.00 C ATOM 721 OD1 ASP A 49 -5.084 -0.695 6.647 1.00 0.00 O ATOM 722 OD2 ASP A 49 -2.878 -0.472 6.595 1.00 0.00 O ATOM 0 H ASP A 49 -4.388 -2.119 2.430 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.109 -1.062 4.424 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -3.810 -2.259 4.552 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.097 -0.722 4.107 1.00 0.00 H new ATOM 727 N TYR A 50 -4.695 1.087 2.415 1.00 0.00 N ATOM 728 CA TYR A 50 -4.697 2.473 1.984 1.00 0.00 C ATOM 729 C TYR A 50 -5.987 2.803 1.233 1.00 0.00 C ATOM 730 O TYR A 50 -6.491 3.923 1.316 1.00 0.00 O ATOM 731 CB TYR A 50 -3.465 2.699 1.113 1.00 0.00 C ATOM 732 CG TYR A 50 -3.296 4.126 0.656 1.00 0.00 C ATOM 733 CD1 TYR A 50 -2.604 5.047 1.460 1.00 0.00 C ATOM 734 CD2 TYR A 50 -3.834 4.528 -0.574 1.00 0.00 C ATOM 735 CE1 TYR A 50 -2.451 6.374 1.027 1.00 0.00 C ATOM 736 CE2 TYR A 50 -3.687 5.852 -1.011 1.00 0.00 C ATOM 737 CZ TYR A 50 -2.997 6.781 -0.208 1.00 0.00 C ATOM 738 OH TYR A 50 -2.853 8.071 -0.622 1.00 0.00 O ATOM 0 H TYR A 50 -4.220 0.454 1.771 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.658 3.139 2.846 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.578 2.398 1.670 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.527 2.052 0.238 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.191 4.735 2.408 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.364 3.815 -1.188 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.915 7.083 1.640 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.101 6.159 -1.960 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.286 8.185 -1.494 1.00 0.00 H new ATOM 748 N TYR A 51 -6.530 1.830 0.499 1.00 0.00 N ATOM 749 CA TYR A 51 -7.793 1.993 -0.209 1.00 0.00 C ATOM 750 C TYR A 51 -8.990 1.888 0.739 1.00 0.00 C ATOM 751 O TYR A 51 -10.126 2.124 0.332 1.00 0.00 O ATOM 752 CB TYR A 51 -7.894 0.947 -1.324 1.00 0.00 C ATOM 753 CG TYR A 51 -6.799 1.056 -2.364 1.00 0.00 C ATOM 754 CD1 TYR A 51 -6.339 2.322 -2.753 1.00 0.00 C ATOM 755 CD2 TYR A 51 -6.244 -0.101 -2.930 1.00 0.00 C ATOM 756 CE1 TYR A 51 -5.323 2.442 -3.711 1.00 0.00 C ATOM 757 CE2 TYR A 51 -5.235 0.012 -3.898 1.00 0.00 C ATOM 758 CZ TYR A 51 -4.771 1.282 -4.293 1.00 0.00 C ATOM 759 OH TYR A 51 -3.794 1.385 -5.239 1.00 0.00 O ATOM 0 H TYR A 51 -6.105 0.910 0.381 1.00 0.00 H new ATOM 0 HA TYR A 51 -7.815 2.991 -0.646 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -7.863 -0.048 -0.880 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -8.861 1.046 -1.816 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -6.770 3.209 -2.312 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.592 -1.076 -2.622 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.964 3.418 -4.002 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.813 -0.877 -4.342 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.527 0.489 -5.532 1.00 0.00 H new ATOM 769 N ASP A 52 -8.741 1.537 2.003 1.00 0.00 N ATOM 770 CA ASP A 52 -9.768 1.458 3.024 1.00 0.00 C ATOM 771 C ASP A 52 -9.766 2.705 3.901 1.00 0.00 C ATOM 772 O ASP A 52 -10.798 3.058 4.468 1.00 0.00 O ATOM 773 CB ASP A 52 -9.457 0.254 3.911 1.00 0.00 C ATOM 774 CG ASP A 52 -9.790 -1.087 3.254 1.00 0.00 C ATOM 775 OD1 ASP A 52 -10.536 -1.089 2.249 1.00 0.00 O ATOM 776 OD2 ASP A 52 -9.291 -2.112 3.775 1.00 0.00 O ATOM 0 H ASP A 52 -7.809 1.299 2.342 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.742 1.368 2.542 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.399 0.269 4.173 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.017 0.343 4.842 1.00 0.00 H new ATOM 781 N LYS A 53 -8.609 3.368 4.013 1.00 0.00 N ATOM 782 CA LYS A 53 -8.426 4.433 4.991 1.00 0.00 C ATOM 783 C LYS A 53 -7.950 5.762 4.399 1.00 0.00 C ATOM 784 O LYS A 53 -7.958 6.771 5.101 1.00 0.00 O ATOM 785 CB LYS A 53 -7.447 3.916 6.036 1.00 0.00 C ATOM 786 CG LYS A 53 -8.025 2.677 6.723 1.00 0.00 C ATOM 787 CD LYS A 53 -6.968 2.089 7.645 1.00 0.00 C ATOM 788 CE LYS A 53 -7.506 0.804 8.271 1.00 0.00 C ATOM 789 NZ LYS A 53 -6.436 0.068 8.968 1.00 0.00 N ATOM 0 H LYS A 53 -7.789 3.182 3.436 1.00 0.00 H new ATOM 0 HA LYS A 53 -9.397 4.670 5.426 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -6.495 3.671 5.565 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -7.247 4.692 6.775 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -8.916 2.942 7.292 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -8.329 1.940 5.979 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -6.056 1.881 7.086 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.708 2.806 8.424 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -8.304 1.044 8.973 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -7.942 0.173 7.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -6.852 -0.706 9.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -5.773 -0.325 8.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -5.926 0.715 9.603 1.00 0.00 H new ATOM 803 N GLU A 54 -7.540 5.783 3.129 1.00 0.00 N ATOM 804 CA GLU A 54 -7.027 6.992 2.489 1.00 0.00 C ATOM 805 C GLU A 54 -7.555 7.147 1.064 1.00 0.00 C ATOM 806 O GLU A 54 -7.053 7.983 0.311 1.00 0.00 O ATOM 807 CB GLU A 54 -5.494 6.959 2.458 1.00 0.00 C ATOM 808 CG GLU A 54 -4.863 6.941 3.853 1.00 0.00 C ATOM 809 CD GLU A 54 -5.179 8.205 4.655 1.00 0.00 C ATOM 810 OE1 GLU A 54 -5.404 9.262 4.023 1.00 0.00 O ATOM 811 OE2 GLU A 54 -5.193 8.110 5.901 1.00 0.00 O ATOM 0 H GLU A 54 -7.555 4.965 2.519 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.372 7.844 3.076 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.167 6.077 1.907 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.129 7.829 1.912 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.222 6.069 4.399 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.782 6.835 3.758 1.00 0.00 H new ATOM 818 N ILE A 55 -8.561 6.360 0.669 1.00 0.00 N ATOM 819 CA ILE A 55 -9.066 6.385 -0.693 1.00 0.00 C ATOM 820 C ILE A 55 -9.700 7.741 -1.014 1.00 0.00 C ATOM 821 O ILE A 55 -10.311 8.371 -0.151 1.00 0.00 O ATOM 822 CB ILE A 55 -10.025 5.209 -0.904 1.00 0.00 C ATOM 823 CG1 ILE A 55 -10.375 5.089 -2.388 1.00 0.00 C ATOM 824 CG2 ILE A 55 -11.275 5.357 -0.034 1.00 0.00 C ATOM 825 CD1 ILE A 55 -11.194 3.832 -2.680 1.00 0.00 C ATOM 0 H ILE A 55 -9.038 5.698 1.281 1.00 0.00 H new ATOM 0 HA ILE A 55 -8.241 6.265 -1.396 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.533 4.287 -0.594 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -10.937 5.969 -2.701 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.458 5.070 -2.977 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.939 4.509 -0.203 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -10.986 5.387 1.016 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.792 6.280 -0.295 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.421 3.785 -3.745 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.622 2.950 -2.392 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -12.124 3.863 -2.112 1.00 0.00 H new ATOM 837 N GLY A 56 -9.553 8.190 -2.265 1.00 0.00 N ATOM 838 CA GLY A 56 -10.017 9.501 -2.706 1.00 0.00 C ATOM 839 C GLY A 56 -11.473 9.508 -3.167 1.00 0.00 C ATOM 840 O GLY A 56 -11.982 10.562 -3.545 1.00 0.00 O ATOM 0 H GLY A 56 -9.105 7.646 -3.002 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -9.899 10.213 -1.889 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -9.384 9.846 -3.523 1.00 0.00 H new ATOM 844 N THR A 57 -12.146 8.356 -3.144 1.00 0.00 N ATOM 845 CA THR A 57 -13.518 8.242 -3.625 1.00 0.00 C ATOM 846 C THR A 57 -14.228 7.081 -2.934 1.00 0.00 C ATOM 847 O THR A 57 -13.583 6.229 -2.324 1.00 0.00 O ATOM 848 CB THR A 57 -13.521 8.058 -5.145 1.00 0.00 C ATOM 849 OG1 THR A 57 -14.846 8.079 -5.626 1.00 0.00 O ATOM 850 CG2 THR A 57 -12.868 6.738 -5.559 1.00 0.00 C ATOM 0 H THR A 57 -11.755 7.482 -2.793 1.00 0.00 H new ATOM 0 HA THR A 57 -14.058 9.158 -3.385 1.00 0.00 H new ATOM 0 HB THR A 57 -12.945 8.878 -5.574 1.00 0.00 H new ATOM 0 HG1 THR A 57 -14.843 7.963 -6.599 1.00 0.00 H new ATOM 0 HG21 THR A 57 -12.890 6.646 -6.645 1.00 0.00 H new ATOM 0 HG22 THR A 57 -11.834 6.720 -5.215 1.00 0.00 H new ATOM 0 HG23 THR A 57 -13.414 5.906 -5.113 1.00 0.00 H new ATOM 858 N PHE A 58 -15.559 7.046 -3.029 1.00 0.00 N ATOM 859 CA PHE A 58 -16.355 6.002 -2.398 1.00 0.00 C ATOM 860 C PHE A 58 -17.520 5.541 -3.276 1.00 0.00 C ATOM 861 O PHE A 58 -18.289 4.659 -2.892 1.00 0.00 O ATOM 862 CB PHE A 58 -16.849 6.526 -1.055 1.00 0.00 C ATOM 863 CG PHE A 58 -17.380 5.428 -0.173 1.00 0.00 C ATOM 864 CD1 PHE A 58 -16.480 4.613 0.522 1.00 0.00 C ATOM 865 CD2 PHE A 58 -18.758 5.221 -0.058 1.00 0.00 C ATOM 866 CE1 PHE A 58 -16.960 3.587 1.345 1.00 0.00 C ATOM 867 CE2 PHE A 58 -19.241 4.197 0.771 1.00 0.00 C ATOM 868 CZ PHE A 58 -18.341 3.382 1.475 1.00 0.00 C ATOM 0 H PHE A 58 -16.107 7.736 -3.542 1.00 0.00 H new ATOM 0 HA PHE A 58 -15.730 5.121 -2.252 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -16.032 7.036 -0.544 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -17.632 7.265 -1.222 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -15.417 4.775 0.424 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -19.448 5.847 -0.605 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -16.267 2.954 1.879 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -20.305 4.036 0.867 1.00 0.00 H new ATOM 0 HZ PHE A 58 -18.712 2.597 2.117 1.00 0.00 H new ATOM 878 N THR A 59 -17.651 6.139 -4.459 1.00 0.00 N ATOM 879 CA THR A 59 -18.719 5.843 -5.407 1.00 0.00 C ATOM 880 C THR A 59 -18.147 5.360 -6.735 1.00 0.00 C ATOM 881 O THR A 59 -16.968 5.563 -7.024 1.00 0.00 O ATOM 882 CB THR A 59 -19.615 7.069 -5.608 1.00 0.00 C ATOM 883 OG1 THR A 59 -18.854 8.168 -6.067 1.00 0.00 O ATOM 884 CG2 THR A 59 -20.294 7.455 -4.295 1.00 0.00 C ATOM 0 H THR A 59 -17.005 6.856 -4.790 1.00 0.00 H new ATOM 0 HA THR A 59 -19.330 5.040 -4.995 1.00 0.00 H new ATOM 0 HB THR A 59 -20.371 6.813 -6.350 1.00 0.00 H new ATOM 0 HG1 THR A 59 -19.441 8.943 -6.192 1.00 0.00 H new ATOM 0 HG21 THR A 59 -20.927 8.328 -4.456 1.00 0.00 H new ATOM 0 HG22 THR A 59 -20.905 6.624 -3.943 1.00 0.00 H new ATOM 0 HG23 THR A 59 -19.535 7.689 -3.548 1.00 0.00 H new