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 25 THR OG1 : rot -53:sc= 1.3 USER MOD Set 1.2: A 27 CYS SG : rot -83:sc= 0.0973 USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0.459 USER MOD Set 2.2: A 15 GLN : amide:sc= -3.39! K(o=-2.9!,f=0.11) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 91:sc= 1.24 USER MOD Single : A 23 SER OG : rot 73:sc= 1.28 USER MOD Single : A 26 LYS NZ :NH3+ 139:sc= 0.389 (180deg=0.217) USER MOD Single : A 48 ASN : amide:sc= -1.69! K(o=-1.7!,f=0.25) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ -171:sc=-0.00469 (180deg=-0.12) USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.0296 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 16.746 -1.766 -1.763 1.00 0.00 N ATOM 110 CA SER A 12 16.567 -2.269 -0.412 1.00 0.00 C ATOM 111 C SER A 12 15.276 -3.081 -0.370 1.00 0.00 C ATOM 112 O SER A 12 14.498 -3.029 -1.319 1.00 0.00 O ATOM 113 CB SER A 12 16.522 -1.093 0.563 1.00 0.00 C ATOM 114 OG SER A 12 15.192 -0.749 0.889 1.00 0.00 O ATOM 0 HA SER A 12 17.397 -2.913 -0.120 1.00 0.00 H new ATOM 0 HB2 SER A 12 17.067 -1.350 1.471 1.00 0.00 H new ATOM 0 HB3 SER A 12 17.025 -0.232 0.122 1.00 0.00 H new ATOM 0 HG SER A 12 15.193 0.005 1.515 1.00 0.00 H new ATOM 120 N PRO A 13 15.019 -3.834 0.702 1.00 0.00 N ATOM 121 CA PRO A 13 13.850 -4.693 0.800 1.00 0.00 C ATOM 122 C PRO A 13 12.595 -3.852 0.959 1.00 0.00 C ATOM 123 O PRO A 13 11.513 -4.245 0.531 1.00 0.00 O ATOM 124 CB PRO A 13 14.086 -5.495 2.079 1.00 0.00 C ATOM 125 CG PRO A 13 14.861 -4.503 2.946 1.00 0.00 C ATOM 126 CD PRO A 13 15.805 -3.884 1.915 1.00 0.00 C ATOM 0 HA PRO A 13 13.716 -5.318 -0.083 1.00 0.00 H new ATOM 0 HB2 PRO A 13 13.150 -5.799 2.547 1.00 0.00 H new ATOM 0 HB3 PRO A 13 14.658 -6.403 1.890 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.209 -3.760 3.405 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.401 -4.997 3.754 1.00 0.00 H new ATOM 0 HD2 PRO A 13 16.131 -2.890 2.220 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.703 -4.488 1.784 1.00 0.00 H new ATOM 134 N GLU A 14 12.760 -2.685 1.578 1.00 0.00 N ATOM 135 CA GLU A 14 11.678 -1.745 1.753 1.00 0.00 C ATOM 136 C GLU A 14 11.454 -1.019 0.434 1.00 0.00 C ATOM 137 O GLU A 14 10.329 -0.659 0.104 1.00 0.00 O ATOM 138 CB GLU A 14 12.051 -0.762 2.858 1.00 0.00 C ATOM 139 CG GLU A 14 12.101 -1.428 4.231 1.00 0.00 C ATOM 140 CD GLU A 14 12.441 -0.429 5.335 1.00 0.00 C ATOM 141 OE1 GLU A 14 12.177 0.780 5.137 1.00 0.00 O ATOM 142 OE2 GLU A 14 12.967 -0.877 6.379 1.00 0.00 O ATOM 0 H GLU A 14 13.649 -2.374 1.968 1.00 0.00 H new ATOM 0 HA GLU A 14 10.759 -2.256 2.039 1.00 0.00 H new ATOM 0 HB2 GLU A 14 13.022 -0.319 2.635 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.326 0.052 2.877 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.138 -1.892 4.445 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.844 -2.225 4.221 1.00 0.00 H new ATOM 149 N GLN A 15 12.525 -0.798 -0.334 1.00 0.00 N ATOM 150 CA GLN A 15 12.440 -0.112 -1.614 1.00 0.00 C ATOM 151 C GLN A 15 11.678 -0.948 -2.619 1.00 0.00 C ATOM 152 O GLN A 15 11.004 -0.408 -3.497 1.00 0.00 O ATOM 153 CB GLN A 15 13.854 0.137 -2.141 1.00 0.00 C ATOM 154 CG GLN A 15 14.166 1.623 -2.081 1.00 0.00 C ATOM 155 CD GLN A 15 14.447 2.046 -0.645 1.00 0.00 C ATOM 156 OE1 GLN A 15 15.542 2.499 -0.321 1.00 0.00 O ATOM 157 NE2 GLN A 15 13.453 1.896 0.228 1.00 0.00 N ATOM 0 H GLN A 15 13.469 -1.091 -0.082 1.00 0.00 H new ATOM 0 HA GLN A 15 11.914 0.832 -1.473 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.578 -0.421 -1.547 1.00 0.00 H new ATOM 0 HB3 GLN A 15 13.939 -0.222 -3.167 1.00 0.00 H new ATOM 0 HG2 GLN A 15 15.029 1.846 -2.709 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.327 2.194 -2.478 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.558 1.516 -0.079 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.587 2.161 1.204 1.00 0.00 H new ATOM 166 N GLU A 16 11.782 -2.266 -2.492 1.00 0.00 N ATOM 167 CA GLU A 16 11.134 -3.137 -3.462 1.00 0.00 C ATOM 168 C GLU A 16 9.623 -3.160 -3.258 1.00 0.00 C ATOM 169 O GLU A 16 8.886 -3.588 -4.147 1.00 0.00 O ATOM 170 CB GLU A 16 11.704 -4.555 -3.397 1.00 0.00 C ATOM 171 CG GLU A 16 13.142 -4.581 -3.902 1.00 0.00 C ATOM 172 CD GLU A 16 13.641 -6.006 -4.108 1.00 0.00 C ATOM 173 OE1 GLU A 16 13.822 -6.714 -3.090 1.00 0.00 O ATOM 174 OE2 GLU A 16 13.838 -6.384 -5.284 1.00 0.00 O ATOM 0 H GLU A 16 12.293 -2.743 -1.750 1.00 0.00 H new ATOM 0 HA GLU A 16 11.338 -2.732 -4.453 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.667 -4.921 -2.371 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.090 -5.227 -3.997 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.208 -4.033 -4.842 1.00 0.00 H new ATOM 0 HG3 GLU A 16 13.788 -4.069 -3.189 1.00 0.00 H new ATOM 181 N ALA A 17 9.164 -2.699 -2.094 1.00 0.00 N ATOM 182 CA ALA A 17 7.742 -2.604 -1.802 1.00 0.00 C ATOM 183 C ALA A 17 7.260 -1.151 -1.796 1.00 0.00 C ATOM 184 O ALA A 17 6.091 -0.892 -2.075 1.00 0.00 O ATOM 185 CB ALA A 17 7.475 -3.286 -0.462 1.00 0.00 C ATOM 0 H ALA A 17 9.767 -2.384 -1.334 1.00 0.00 H new ATOM 0 HA ALA A 17 7.179 -3.108 -2.587 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.412 -3.224 -0.227 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.773 -4.333 -0.521 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.049 -2.789 0.320 1.00 0.00 H new ATOM 191 N ILE A 18 8.143 -0.198 -1.485 1.00 0.00 N ATOM 192 CA ILE A 18 7.782 1.212 -1.422 1.00 0.00 C ATOM 193 C ILE A 18 7.718 1.820 -2.818 1.00 0.00 C ATOM 194 O ILE A 18 6.891 2.700 -3.060 1.00 0.00 O ATOM 195 CB ILE A 18 8.792 1.952 -0.531 1.00 0.00 C ATOM 196 CG1 ILE A 18 8.523 1.577 0.933 1.00 0.00 C ATOM 197 CG2 ILE A 18 8.693 3.468 -0.710 1.00 0.00 C ATOM 198 CD1 ILE A 18 9.648 2.038 1.862 1.00 0.00 C ATOM 0 H ILE A 18 9.123 -0.386 -1.272 1.00 0.00 H new ATOM 0 HA ILE A 18 6.788 1.313 -0.985 1.00 0.00 H new ATOM 0 HB ILE A 18 9.800 1.654 -0.820 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.582 2.024 1.254 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.406 0.496 1.014 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.422 3.959 -0.065 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.897 3.726 -1.749 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.690 3.801 -0.444 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.414 1.751 2.887 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.585 1.570 1.559 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.748 3.122 1.803 1.00 0.00 H new ATOM 210 N GLU A 19 8.565 1.374 -3.750 1.00 0.00 N ATOM 211 CA GLU A 19 8.575 1.979 -5.075 1.00 0.00 C ATOM 212 C GLU A 19 7.319 1.603 -5.854 1.00 0.00 C ATOM 213 O GLU A 19 6.893 2.362 -6.720 1.00 0.00 O ATOM 214 CB GLU A 19 9.842 1.576 -5.831 1.00 0.00 C ATOM 215 CG GLU A 19 11.054 2.282 -5.220 1.00 0.00 C ATOM 216 CD GLU A 19 12.353 1.899 -5.924 1.00 0.00 C ATOM 217 OE1 GLU A 19 12.315 1.672 -7.154 1.00 0.00 O ATOM 218 OE2 GLU A 19 13.389 1.839 -5.226 1.00 0.00 O ATOM 0 H GLU A 19 9.234 0.616 -3.614 1.00 0.00 H new ATOM 0 HA GLU A 19 8.577 3.063 -4.963 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.977 0.495 -5.784 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.748 1.840 -6.884 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.913 3.361 -5.280 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.126 2.028 -4.162 1.00 0.00 H new ATOM 225 N SER A 20 6.714 0.449 -5.559 1.00 0.00 N ATOM 226 CA SER A 20 5.489 0.018 -6.209 1.00 0.00 C ATOM 227 C SER A 20 4.257 0.582 -5.499 1.00 0.00 C ATOM 228 O SER A 20 3.208 0.728 -6.122 1.00 0.00 O ATOM 229 CB SER A 20 5.459 -1.506 -6.194 1.00 0.00 C ATOM 230 OG SER A 20 6.538 -2.019 -6.947 1.00 0.00 O ATOM 0 H SER A 20 7.065 -0.207 -4.862 1.00 0.00 H new ATOM 0 HA SER A 20 5.468 0.390 -7.233 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.516 -1.869 -5.168 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.515 -1.863 -6.606 1.00 0.00 H new ATOM 0 HG SER A 20 6.512 -2.999 -6.931 1.00 0.00 H new ATOM 236 N PHE A 21 4.374 0.902 -4.206 1.00 0.00 N ATOM 237 CA PHE A 21 3.274 1.492 -3.462 1.00 0.00 C ATOM 238 C PHE A 21 3.086 2.933 -3.916 1.00 0.00 C ATOM 239 O PHE A 21 1.967 3.372 -4.172 1.00 0.00 O ATOM 240 CB PHE A 21 3.593 1.434 -1.968 1.00 0.00 C ATOM 241 CG PHE A 21 2.428 1.754 -1.052 1.00 0.00 C ATOM 242 CD1 PHE A 21 1.876 3.043 -1.026 1.00 0.00 C ATOM 243 CD2 PHE A 21 1.891 0.758 -0.217 1.00 0.00 C ATOM 244 CE1 PHE A 21 0.774 3.324 -0.207 1.00 0.00 C ATOM 245 CE2 PHE A 21 0.790 1.039 0.603 1.00 0.00 C ATOM 246 CZ PHE A 21 0.224 2.321 0.603 1.00 0.00 C ATOM 0 H PHE A 21 5.223 0.759 -3.659 1.00 0.00 H new ATOM 0 HA PHE A 21 2.351 0.941 -3.645 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.961 0.436 -1.729 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.404 2.131 -1.757 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.302 3.823 -1.640 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.330 -0.229 -0.208 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.347 4.316 -0.200 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.377 0.267 1.235 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.633 2.535 1.225 1.00 0.00 H new ATOM 256 N THR A 22 4.200 3.663 -4.018 1.00 0.00 N ATOM 257 CA THR A 22 4.206 5.051 -4.469 1.00 0.00 C ATOM 258 C THR A 22 3.970 5.143 -5.975 1.00 0.00 C ATOM 259 O THR A 22 3.834 6.241 -6.515 1.00 0.00 O ATOM 260 CB THR A 22 5.550 5.711 -4.152 1.00 0.00 C ATOM 261 OG1 THR A 22 6.084 5.224 -2.938 1.00 0.00 O ATOM 262 CG2 THR A 22 5.390 7.221 -3.994 1.00 0.00 C ATOM 0 H THR A 22 5.126 3.303 -3.788 1.00 0.00 H new ATOM 0 HA THR A 22 3.401 5.565 -3.943 1.00 0.00 H new ATOM 0 HB THR A 22 6.215 5.477 -4.983 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.651 4.445 -3.119 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.358 7.668 -3.769 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.001 7.645 -4.920 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.696 7.430 -3.180 1.00 0.00 H new ATOM 270 N SER A 23 3.919 4.003 -6.669 1.00 0.00 N ATOM 271 CA SER A 23 3.622 4.002 -8.090 1.00 0.00 C ATOM 272 C SER A 23 2.123 3.847 -8.318 1.00 0.00 C ATOM 273 O SER A 23 1.562 4.460 -9.224 1.00 0.00 O ATOM 274 CB SER A 23 4.350 2.855 -8.778 1.00 0.00 C ATOM 275 OG SER A 23 5.732 3.122 -8.880 1.00 0.00 O ATOM 0 H SER A 23 4.079 3.079 -6.267 1.00 0.00 H new ATOM 0 HA SER A 23 3.956 4.951 -8.509 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.194 1.933 -8.218 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.932 2.698 -9.772 1.00 0.00 H new ATOM 0 HG SER A 23 6.148 3.033 -7.997 1.00 0.00 H new ATOM 281 N LEU A 24 1.477 3.023 -7.488 1.00 0.00 N ATOM 282 CA LEU A 24 0.057 2.737 -7.605 1.00 0.00 C ATOM 283 C LEU A 24 -0.771 3.718 -6.779 1.00 0.00 C ATOM 284 O LEU A 24 -1.972 3.856 -7.009 1.00 0.00 O ATOM 285 CB LEU A 24 -0.190 1.301 -7.155 1.00 0.00 C ATOM 286 CG LEU A 24 0.406 0.287 -8.141 1.00 0.00 C ATOM 287 CD1 LEU A 24 0.282 -1.123 -7.564 1.00 0.00 C ATOM 288 CD2 LEU A 24 -0.319 0.322 -9.489 1.00 0.00 C ATOM 0 H LEU A 24 1.932 2.537 -6.715 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.252 2.853 -8.644 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.247 1.149 -6.168 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.262 1.129 -7.059 1.00 0.00 H new ATOM 0 HG LEU A 24 1.452 0.552 -8.296 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.706 -1.842 -8.265 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.821 -1.178 -6.618 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.769 -1.356 -7.396 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.129 -0.409 -10.162 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.372 0.082 -9.342 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.231 1.318 -9.924 1.00 0.00 H new ATOM 300 N THR A 25 -0.130 4.394 -5.828 1.00 0.00 N ATOM 301 CA THR A 25 -0.735 5.486 -5.086 1.00 0.00 C ATOM 302 C THR A 25 0.264 6.640 -5.089 1.00 0.00 C ATOM 303 O THR A 25 1.467 6.405 -5.154 1.00 0.00 O ATOM 304 CB THR A 25 -1.107 5.072 -3.661 1.00 0.00 C ATOM 305 OG1 THR A 25 0.054 4.830 -2.904 1.00 0.00 O ATOM 306 CG2 THR A 25 -1.977 3.815 -3.656 1.00 0.00 C ATOM 0 H THR A 25 0.831 4.194 -5.552 1.00 0.00 H new ATOM 0 HA THR A 25 -1.670 5.787 -5.559 1.00 0.00 H new ATOM 0 HB THR A 25 -1.673 5.892 -3.219 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.622 4.185 -3.374 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.224 3.547 -2.629 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.895 4.006 -4.212 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.433 2.994 -4.124 1.00 0.00 H new ATOM 314 N LYS A 26 -0.207 7.885 -5.022 1.00 0.00 N ATOM 315 CA LYS A 26 0.662 9.045 -5.189 1.00 0.00 C ATOM 316 C LYS A 26 0.958 9.746 -3.866 1.00 0.00 C ATOM 317 O LYS A 26 1.205 10.950 -3.840 1.00 0.00 O ATOM 318 CB LYS A 26 0.105 9.981 -6.267 1.00 0.00 C ATOM 319 CG LYS A 26 -0.095 9.261 -7.607 1.00 0.00 C ATOM 320 CD LYS A 26 1.178 8.557 -8.096 1.00 0.00 C ATOM 321 CE LYS A 26 0.999 8.045 -9.525 1.00 0.00 C ATOM 322 NZ LYS A 26 -0.003 6.965 -9.594 1.00 0.00 N ATOM 0 H LYS A 26 -1.186 8.114 -4.853 1.00 0.00 H new ATOM 0 HA LYS A 26 1.633 8.696 -5.541 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.846 10.394 -5.932 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.786 10.821 -6.405 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.895 8.527 -7.505 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.418 9.982 -8.358 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.020 9.248 -8.055 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.416 7.725 -7.434 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.693 8.868 -10.171 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.954 7.681 -9.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.596 7.095 -10.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.480 6.046 -9.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.601 6.992 -8.744 1.00 0.00 H new ATOM 336 N CYS A 27 0.928 8.992 -2.764 1.00 0.00 N ATOM 337 CA CYS A 27 1.307 9.511 -1.457 1.00 0.00 C ATOM 338 C CYS A 27 2.826 9.667 -1.374 1.00 0.00 C ATOM 339 O CYS A 27 3.540 9.381 -2.336 1.00 0.00 O ATOM 340 CB CYS A 27 0.783 8.567 -0.372 1.00 0.00 C ATOM 341 SG CYS A 27 1.596 6.953 -0.514 1.00 0.00 S ATOM 0 H CYS A 27 0.642 8.013 -2.757 1.00 0.00 H new ATOM 0 HA CYS A 27 0.865 10.496 -1.305 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.970 8.993 0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.296 8.450 -0.469 1.00 0.00 H new ATOM 0 HG CYS A 27 0.991 6.241 -1.418 1.00 0.00 H new ATOM 347 N ASP A 28 3.334 10.118 -0.225 1.00 0.00 N ATOM 348 CA ASP A 28 4.768 10.261 -0.016 1.00 0.00 C ATOM 349 C ASP A 28 5.383 8.898 0.327 1.00 0.00 C ATOM 350 O ASP A 28 4.712 8.073 0.944 1.00 0.00 O ATOM 351 CB ASP A 28 4.993 11.286 1.092 1.00 0.00 C ATOM 352 CG ASP A 28 6.454 11.705 1.194 1.00 0.00 C ATOM 353 OD1 ASP A 28 6.824 12.676 0.498 1.00 0.00 O ATOM 354 OD2 ASP A 28 7.186 11.052 1.966 1.00 0.00 O ATOM 0 H ASP A 28 2.766 10.391 0.577 1.00 0.00 H new ATOM 0 HA ASP A 28 5.259 10.615 -0.922 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.376 12.165 0.904 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.669 10.867 2.045 1.00 0.00 H new ATOM 672 N ALA A 46 -1.520 -4.329 1.461 1.00 0.00 N ATOM 673 CA ALA A 46 -1.198 -3.001 1.955 1.00 0.00 C ATOM 674 C ALA A 46 -1.916 -1.925 1.151 1.00 0.00 C ATOM 675 O ALA A 46 -2.275 -0.882 1.693 1.00 0.00 O ATOM 676 CB ALA A 46 0.306 -2.807 1.821 1.00 0.00 C ATOM 0 HA ALA A 46 -1.518 -2.914 2.993 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.579 -1.816 2.185 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.824 -3.565 2.408 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.593 -2.901 0.774 1.00 0.00 H new ATOM 682 N LEU A 47 -2.126 -2.176 -0.145 1.00 0.00 N ATOM 683 CA LEU A 47 -2.830 -1.236 -0.995 1.00 0.00 C ATOM 684 C LEU A 47 -4.305 -1.213 -0.620 1.00 0.00 C ATOM 685 O LEU A 47 -4.931 -0.159 -0.649 1.00 0.00 O ATOM 686 CB LEU A 47 -2.624 -1.645 -2.457 1.00 0.00 C ATOM 687 CG LEU A 47 -1.204 -1.347 -2.937 1.00 0.00 C ATOM 688 CD1 LEU A 47 -1.051 -1.881 -4.360 1.00 0.00 C ATOM 689 CD2 LEU A 47 -0.913 0.152 -2.951 1.00 0.00 C ATOM 0 H LEU A 47 -1.815 -3.024 -0.619 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.439 -0.228 -0.859 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.829 -2.710 -2.569 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.339 -1.115 -3.087 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.505 -1.825 -2.251 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.042 -1.677 -4.719 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.227 -2.957 -4.366 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.774 -1.391 -5.012 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.106 0.322 -3.298 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.612 0.652 -3.621 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.025 0.554 -1.944 1.00 0.00 H new ATOM 701 N ASN A 48 -4.867 -2.370 -0.263 1.00 0.00 N ATOM 702 CA ASN A 48 -6.266 -2.470 0.128 1.00 0.00 C ATOM 703 C ASN A 48 -6.493 -1.711 1.428 1.00 0.00 C ATOM 704 O ASN A 48 -7.526 -1.072 1.605 1.00 0.00 O ATOM 705 CB ASN A 48 -6.639 -3.942 0.319 1.00 0.00 C ATOM 706 CG ASN A 48 -6.063 -4.786 -0.800 1.00 0.00 C ATOM 707 OD1 ASN A 48 -6.701 -5.033 -1.818 1.00 0.00 O ATOM 708 ND2 ASN A 48 -4.825 -5.224 -0.597 1.00 0.00 N ATOM 0 H ASN A 48 -4.364 -3.257 -0.238 1.00 0.00 H new ATOM 0 HA ASN A 48 -6.891 -2.036 -0.653 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -6.264 -4.296 1.279 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -7.724 -4.048 0.341 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.363 -5.794 -1.306 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.337 -4.991 0.268 1.00 0.00 H new ATOM 715 N ASP A 49 -5.512 -1.792 2.326 1.00 0.00 N ATOM 716 CA ASP A 49 -5.555 -1.096 3.600 1.00 0.00 C ATOM 717 C ASP A 49 -5.432 0.416 3.409 1.00 0.00 C ATOM 718 O ASP A 49 -5.794 1.182 4.300 1.00 0.00 O ATOM 719 CB ASP A 49 -4.437 -1.639 4.489 1.00 0.00 C ATOM 720 CG ASP A 49 -4.756 -3.046 4.998 1.00 0.00 C ATOM 721 OD1 ASP A 49 -4.887 -3.956 4.149 1.00 0.00 O ATOM 722 OD2 ASP A 49 -4.867 -3.196 6.235 1.00 0.00 O ATOM 0 H ASP A 49 -4.666 -2.344 2.185 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.517 -1.272 4.081 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -3.502 -1.657 3.929 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -4.288 -0.970 5.336 1.00 0.00 H new ATOM 727 N TYR A 50 -4.929 0.852 2.252 1.00 0.00 N ATOM 728 CA TYR A 50 -4.876 2.262 1.899 1.00 0.00 C ATOM 729 C TYR A 50 -6.155 2.656 1.164 1.00 0.00 C ATOM 730 O TYR A 50 -6.622 3.787 1.272 1.00 0.00 O ATOM 731 CB TYR A 50 -3.634 2.496 1.043 1.00 0.00 C ATOM 732 CG TYR A 50 -3.435 3.931 0.619 1.00 0.00 C ATOM 733 CD1 TYR A 50 -2.736 4.823 1.447 1.00 0.00 C ATOM 734 CD2 TYR A 50 -3.954 4.373 -0.608 1.00 0.00 C ATOM 735 CE1 TYR A 50 -2.554 6.155 1.051 1.00 0.00 C ATOM 736 CE2 TYR A 50 -3.777 5.702 -1.013 1.00 0.00 C ATOM 737 CZ TYR A 50 -3.077 6.600 -0.183 1.00 0.00 C ATOM 738 OH TYR A 50 -2.909 7.896 -0.568 1.00 0.00 O ATOM 0 H TYR A 50 -4.548 0.233 1.537 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.809 2.885 2.791 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.756 2.169 1.600 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.698 1.871 0.152 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.338 4.482 2.391 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.492 3.685 -1.243 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.015 6.840 1.688 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.176 6.038 -1.959 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.329 8.035 -1.443 1.00 0.00 H new ATOM 748 N TYR A 51 -6.725 1.713 0.414 1.00 0.00 N ATOM 749 CA TYR A 51 -7.986 1.900 -0.290 1.00 0.00 C ATOM 750 C TYR A 51 -9.175 1.779 0.662 1.00 0.00 C ATOM 751 O TYR A 51 -10.321 1.937 0.244 1.00 0.00 O ATOM 752 CB TYR A 51 -8.091 0.890 -1.435 1.00 0.00 C ATOM 753 CG TYR A 51 -6.989 1.019 -2.462 1.00 0.00 C ATOM 754 CD1 TYR A 51 -6.533 2.290 -2.835 1.00 0.00 C ATOM 755 CD2 TYR A 51 -6.415 -0.127 -3.036 1.00 0.00 C ATOM 756 CE1 TYR A 51 -5.512 2.428 -3.780 1.00 0.00 C ATOM 757 CE2 TYR A 51 -5.394 0.004 -3.990 1.00 0.00 C ATOM 758 CZ TYR A 51 -4.938 1.283 -4.370 1.00 0.00 C ATOM 759 OH TYR A 51 -3.951 1.409 -5.301 1.00 0.00 O ATOM 0 H TYR A 51 -6.316 0.788 0.279 1.00 0.00 H new ATOM 0 HA TYR A 51 -8.008 2.907 -0.706 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -8.074 -0.118 -1.021 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -9.054 1.015 -1.931 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -6.973 3.170 -2.389 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.759 -1.108 -2.744 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.163 3.411 -4.058 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.956 -0.878 -4.434 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.670 0.520 -5.602 1.00 0.00 H new ATOM 769 N ASP A 52 -8.912 1.501 1.941 1.00 0.00 N ATOM 770 CA ASP A 52 -9.933 1.454 2.972 1.00 0.00 C ATOM 771 C ASP A 52 -9.870 2.683 3.874 1.00 0.00 C ATOM 772 O ASP A 52 -10.884 3.082 4.445 1.00 0.00 O ATOM 773 CB ASP A 52 -9.673 0.227 3.845 1.00 0.00 C ATOM 774 CG ASP A 52 -10.035 -1.096 3.161 1.00 0.00 C ATOM 775 OD1 ASP A 52 -10.814 -1.064 2.181 1.00 0.00 O ATOM 776 OD2 ASP A 52 -9.525 -2.140 3.629 1.00 0.00 O ATOM 0 H ASP A 52 -7.973 1.301 2.286 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.910 1.417 2.489 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.620 0.206 4.125 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.246 0.319 4.768 1.00 0.00 H new ATOM 781 N LYS A 53 -8.681 3.284 4.004 1.00 0.00 N ATOM 782 CA LYS A 53 -8.438 4.322 4.994 1.00 0.00 C ATOM 783 C LYS A 53 -8.005 5.659 4.394 1.00 0.00 C ATOM 784 O LYS A 53 -7.990 6.663 5.102 1.00 0.00 O ATOM 785 CB LYS A 53 -7.380 3.794 5.956 1.00 0.00 C ATOM 786 CG LYS A 53 -7.865 2.511 6.630 1.00 0.00 C ATOM 787 CD LYS A 53 -6.768 2.025 7.571 1.00 0.00 C ATOM 788 CE LYS A 53 -7.159 0.709 8.246 1.00 0.00 C ATOM 789 NZ LYS A 53 -8.349 0.872 9.105 1.00 0.00 N ATOM 0 H LYS A 53 -7.870 3.061 3.427 1.00 0.00 H new ATOM 0 HA LYS A 53 -9.376 4.536 5.506 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -6.453 3.601 5.416 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -7.158 4.548 6.712 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -8.786 2.696 7.183 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -8.090 1.750 5.883 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -5.841 1.889 7.014 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.575 2.783 8.330 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -7.359 -0.045 7.485 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -6.324 0.344 8.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -8.496 0.007 9.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -8.206 1.678 9.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -9.185 1.047 8.511 1.00 0.00 H new ATOM 803 N GLU A 54 -7.651 5.687 3.107 1.00 0.00 N ATOM 804 CA GLU A 54 -7.173 6.898 2.446 1.00 0.00 C ATOM 805 C GLU A 54 -7.783 7.057 1.053 1.00 0.00 C ATOM 806 O GLU A 54 -7.356 7.922 0.288 1.00 0.00 O ATOM 807 CB GLU A 54 -5.646 6.860 2.339 1.00 0.00 C ATOM 808 CG GLU A 54 -4.955 6.800 3.705 1.00 0.00 C ATOM 809 CD GLU A 54 -5.193 8.058 4.543 1.00 0.00 C ATOM 810 OE1 GLU A 54 -5.496 9.119 3.949 1.00 0.00 O ATOM 811 OE2 GLU A 54 -5.067 7.953 5.783 1.00 0.00 O ATOM 0 H GLU A 54 -7.688 4.871 2.497 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.482 7.753 3.048 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.349 5.993 1.749 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.302 7.744 1.802 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.317 5.930 4.253 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.884 6.662 3.560 1.00 0.00 H new ATOM 818 N ILE A 55 -8.776 6.231 0.709 1.00 0.00 N ATOM 819 CA ILE A 55 -9.380 6.257 -0.614 1.00 0.00 C ATOM 820 C ILE A 55 -10.112 7.584 -0.847 1.00 0.00 C ATOM 821 O ILE A 55 -10.645 8.181 0.089 1.00 0.00 O ATOM 822 CB ILE A 55 -10.290 5.039 -0.787 1.00 0.00 C ATOM 823 CG1 ILE A 55 -10.772 4.956 -2.240 1.00 0.00 C ATOM 824 CG2 ILE A 55 -11.460 5.089 0.201 1.00 0.00 C ATOM 825 CD1 ILE A 55 -11.511 3.647 -2.519 1.00 0.00 C ATOM 0 H ILE A 55 -9.176 5.534 1.337 1.00 0.00 H new ATOM 0 HA ILE A 55 -8.603 6.196 -1.376 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.725 4.134 -0.565 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -11.431 5.798 -2.453 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.918 5.042 -2.912 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -12.093 4.213 0.060 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -11.075 5.098 1.221 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -12.045 5.992 0.027 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.836 3.627 -3.559 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.844 2.806 -2.331 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -12.380 3.574 -1.866 1.00 0.00 H new ATOM 837 N GLY A 56 -10.139 8.050 -2.098 1.00 0.00 N ATOM 838 CA GLY A 56 -10.724 9.339 -2.445 1.00 0.00 C ATOM 839 C GLY A 56 -12.249 9.305 -2.551 1.00 0.00 C ATOM 840 O GLY A 56 -12.872 10.359 -2.679 1.00 0.00 O ATOM 0 H GLY A 56 -9.755 7.542 -2.895 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -10.436 10.074 -1.694 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -10.309 9.674 -3.395 1.00 0.00 H new ATOM 844 N THR A 57 -12.862 8.118 -2.499 1.00 0.00 N ATOM 845 CA THR A 57 -14.310 7.979 -2.613 1.00 0.00 C ATOM 846 C THR A 57 -14.768 6.683 -1.954 1.00 0.00 C ATOM 847 O THR A 57 -13.959 5.787 -1.715 1.00 0.00 O ATOM 848 CB THR A 57 -14.723 8.016 -4.086 1.00 0.00 C ATOM 849 OG1 THR A 57 -16.129 7.985 -4.192 1.00 0.00 O ATOM 850 CG2 THR A 57 -14.142 6.837 -4.867 1.00 0.00 C ATOM 0 H THR A 57 -12.368 7.234 -2.377 1.00 0.00 H new ATOM 0 HA THR A 57 -14.791 8.811 -2.098 1.00 0.00 H new ATOM 0 HB THR A 57 -14.331 8.940 -4.512 1.00 0.00 H new ATOM 0 HG1 THR A 57 -16.386 8.011 -5.137 1.00 0.00 H new ATOM 0 HG21 THR A 57 -14.458 6.899 -5.908 1.00 0.00 H new ATOM 0 HG22 THR A 57 -13.054 6.868 -4.816 1.00 0.00 H new ATOM 0 HG23 THR A 57 -14.500 5.903 -4.435 1.00 0.00 H new ATOM 858 N PHE A 58 -16.065 6.572 -1.660 1.00 0.00 N ATOM 859 CA PHE A 58 -16.626 5.395 -1.027 1.00 0.00 C ATOM 860 C PHE A 58 -18.117 5.324 -1.334 1.00 0.00 C ATOM 861 O PHE A 58 -18.889 6.193 -0.926 1.00 0.00 O ATOM 862 CB PHE A 58 -16.384 5.459 0.481 1.00 0.00 C ATOM 863 CG PHE A 58 -16.689 4.150 1.171 1.00 0.00 C ATOM 864 CD1 PHE A 58 -15.809 3.070 1.017 1.00 0.00 C ATOM 865 CD2 PHE A 58 -17.846 4.011 1.955 1.00 0.00 C ATOM 866 CE1 PHE A 58 -16.093 1.846 1.638 1.00 0.00 C ATOM 867 CE2 PHE A 58 -18.121 2.789 2.582 1.00 0.00 C ATOM 868 CZ PHE A 58 -17.247 1.705 2.424 1.00 0.00 C ATOM 0 H PHE A 58 -16.750 7.301 -1.858 1.00 0.00 H new ATOM 0 HA PHE A 58 -16.144 4.497 -1.414 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -15.345 5.731 0.668 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -17.003 6.246 0.912 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -14.915 3.181 0.422 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -18.522 4.845 2.074 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -15.422 1.009 1.511 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -19.008 2.682 3.188 1.00 0.00 H new ATOM 0 HZ PHE A 58 -17.461 0.763 2.906 1.00 0.00 H new ATOM 878 N THR A 59 -18.512 4.278 -2.059 1.00 0.00 N ATOM 879 CA THR A 59 -19.901 4.025 -2.418 1.00 0.00 C ATOM 880 C THR A 59 -20.166 2.522 -2.477 1.00 0.00 C ATOM 881 O THR A 59 -19.232 1.727 -2.577 1.00 0.00 O ATOM 882 CB THR A 59 -20.224 4.713 -3.749 1.00 0.00 C ATOM 883 OG1 THR A 59 -21.597 4.588 -4.049 1.00 0.00 O ATOM 884 CG2 THR A 59 -19.413 4.122 -4.902 1.00 0.00 C ATOM 0 H THR A 59 -17.865 3.575 -2.417 1.00 0.00 H new ATOM 0 HA THR A 59 -20.558 4.442 -1.655 1.00 0.00 H new ATOM 0 HB THR A 59 -19.960 5.765 -3.637 1.00 0.00 H new ATOM 0 HG1 THR A 59 -21.788 5.034 -4.901 1.00 0.00 H new ATOM 0 HG21 THR A 59 -19.670 4.636 -5.828 1.00 0.00 H new ATOM 0 HG22 THR A 59 -18.349 4.248 -4.700 1.00 0.00 H new ATOM 0 HG23 THR A 59 -19.641 3.061 -5.001 1.00 0.00 H new