USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=9 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 Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -171:sc= 0.391 (180deg=0.341) USER MOD Single : A 19 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0377) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 91:sc= 0.794 USER MOD Single : A 28 ASN : amide:sc= -7.81! C(o=-7.8!,f=-5.9!) USER MOD Single : A 29 THR OG1 : rot -60:sc= -0.544 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 180:sc= -0.257 USER MOD Single : A 39 CYS SG : rot 150:sc= -3.93! USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 15 4.729 4.513 2.624 1.00 0.00 N ATOM 100 CA LEU A 15 4.106 4.507 1.303 1.00 0.00 C ATOM 101 C LEU A 15 2.746 5.199 1.352 1.00 0.00 C ATOM 102 O LEU A 15 1.716 4.579 1.094 1.00 0.00 O ATOM 103 CB LEU A 15 3.924 3.066 0.811 1.00 0.00 C ATOM 104 CG LEU A 15 5.189 2.247 1.091 1.00 0.00 C ATOM 105 CD1 LEU A 15 4.871 0.758 0.955 1.00 0.00 C ATOM 106 CD2 LEU A 15 6.280 2.623 0.085 1.00 0.00 C ATOM 0 HA LEU A 15 4.757 5.046 0.615 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.069 2.609 1.309 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.709 3.063 -0.258 1.00 0.00 H new ATOM 0 HG LEU A 15 5.538 2.458 2.102 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.770 0.174 1.154 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.095 0.485 1.670 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.521 0.552 -0.056 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.178 2.039 0.287 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.931 2.414 -0.926 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.509 3.685 0.177 1.00 0.00 H new ATOM 118 N SER A 16 2.751 6.487 1.687 1.00 0.00 N ATOM 119 CA SER A 16 1.510 7.252 1.765 1.00 0.00 C ATOM 120 C SER A 16 0.579 6.874 0.617 1.00 0.00 C ATOM 121 O SER A 16 -0.594 6.569 0.828 1.00 0.00 O ATOM 122 CB SER A 16 1.817 8.748 1.708 1.00 0.00 C ATOM 123 OG SER A 16 0.692 9.439 1.178 1.00 0.00 O ATOM 0 H SER A 16 3.593 7.019 1.907 1.00 0.00 H new ATOM 0 HA SER A 16 1.017 7.020 2.709 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.051 9.121 2.705 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.694 8.927 1.087 1.00 0.00 H new ATOM 0 HG SER A 16 0.885 10.399 1.142 1.00 0.00 H new ATOM 129 N LYS A 17 1.118 6.886 -0.598 1.00 0.00 N ATOM 130 CA LYS A 17 0.338 6.531 -1.776 1.00 0.00 C ATOM 131 C LYS A 17 1.274 6.251 -2.949 1.00 0.00 C ATOM 132 O LYS A 17 2.141 7.065 -3.269 1.00 0.00 O ATOM 133 CB LYS A 17 -0.623 7.679 -2.129 1.00 0.00 C ATOM 134 CG LYS A 17 -2.047 7.139 -2.327 1.00 0.00 C ATOM 135 CD LYS A 17 -2.112 6.290 -3.604 1.00 0.00 C ATOM 136 CE LYS A 17 -2.351 7.191 -4.820 1.00 0.00 C ATOM 137 NZ LYS A 17 -2.550 6.346 -6.032 1.00 0.00 N ATOM 0 H LYS A 17 2.088 7.137 -0.791 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.244 5.634 -1.566 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.617 8.425 -1.334 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.286 8.178 -3.038 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.340 6.539 -1.466 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.753 7.967 -2.394 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.182 5.735 -3.729 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.913 5.556 -3.522 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.226 7.820 -4.654 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.501 7.859 -4.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.560 6.950 -6.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.774 5.658 -6.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.455 5.840 -5.957 1.00 0.00 H new ATOM 151 N TRP A 18 1.091 5.098 -3.584 1.00 0.00 N ATOM 152 CA TRP A 18 1.922 4.707 -4.719 1.00 0.00 C ATOM 153 C TRP A 18 1.050 4.475 -5.953 1.00 0.00 C ATOM 154 O TRP A 18 -0.173 4.391 -5.849 1.00 0.00 O ATOM 155 CB TRP A 18 2.683 3.414 -4.380 1.00 0.00 C ATOM 156 CG TRP A 18 4.047 3.726 -3.839 1.00 0.00 C ATOM 157 CD1 TRP A 18 4.354 4.769 -3.033 1.00 0.00 C ATOM 158 CD2 TRP A 18 5.293 2.997 -4.050 1.00 0.00 C ATOM 159 NE1 TRP A 18 5.705 4.728 -2.741 1.00 0.00 N ATOM 160 CE2 TRP A 18 6.328 3.655 -3.344 1.00 0.00 C ATOM 161 CE3 TRP A 18 5.621 1.841 -4.779 1.00 0.00 C ATOM 162 CZ2 TRP A 18 7.640 3.181 -3.360 1.00 0.00 C ATOM 163 CZ3 TRP A 18 6.941 1.363 -4.798 1.00 0.00 C ATOM 164 CH2 TRP A 18 7.949 2.032 -4.089 1.00 0.00 C ATOM 0 H TRP A 18 0.374 4.417 -3.332 1.00 0.00 H new ATOM 0 HA TRP A 18 2.633 5.506 -4.929 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.119 2.836 -3.647 1.00 0.00 H new ATOM 0 HB3 TRP A 18 2.774 2.795 -5.273 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.657 5.513 -2.676 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.183 5.409 -2.151 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.853 1.317 -5.328 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.412 3.700 -2.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.182 0.474 -5.362 1.00 0.00 H new ATOM 0 HH2 TRP A 18 8.962 1.659 -4.107 1.00 0.00 H new ATOM 175 N LYS A 19 1.686 4.369 -7.117 1.00 0.00 N ATOM 176 CA LYS A 19 0.954 4.141 -8.360 1.00 0.00 C ATOM 177 C LYS A 19 1.014 2.666 -8.750 1.00 0.00 C ATOM 178 O LYS A 19 1.823 1.904 -8.216 1.00 0.00 O ATOM 179 CB LYS A 19 1.543 4.998 -9.487 1.00 0.00 C ATOM 180 CG LYS A 19 1.989 6.350 -8.926 1.00 0.00 C ATOM 181 CD LYS A 19 0.788 7.071 -8.310 1.00 0.00 C ATOM 182 CE LYS A 19 1.181 8.508 -7.959 1.00 0.00 C ATOM 183 NZ LYS A 19 0.130 9.114 -7.095 1.00 0.00 N ATOM 0 H LYS A 19 2.698 4.437 -7.226 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.087 4.424 -8.203 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.390 4.485 -9.943 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.800 5.146 -10.271 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.764 6.205 -8.174 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.424 6.959 -9.719 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.048 7.072 -9.010 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.454 6.545 -7.416 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.141 8.518 -7.443 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.302 9.096 -8.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.336 10.124 -6.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.798 9.011 -7.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.117 8.631 -6.174 1.00 0.00 H new ATOM 197 N TYR A 20 0.152 2.267 -9.680 1.00 0.00 N ATOM 198 CA TYR A 20 0.116 0.878 -10.130 1.00 0.00 C ATOM 199 C TYR A 20 1.393 0.524 -10.887 1.00 0.00 C ATOM 200 O TYR A 20 1.966 -0.549 -10.693 1.00 0.00 O ATOM 201 CB TYR A 20 -1.101 0.650 -11.037 1.00 0.00 C ATOM 202 CG TYR A 20 -2.183 1.646 -10.696 1.00 0.00 C ATOM 203 CD1 TYR A 20 -2.168 2.919 -11.277 1.00 0.00 C ATOM 204 CD2 TYR A 20 -3.201 1.296 -9.803 1.00 0.00 C ATOM 205 CE1 TYR A 20 -3.171 3.843 -10.963 1.00 0.00 C ATOM 206 CE2 TYR A 20 -4.205 2.220 -9.489 1.00 0.00 C ATOM 207 CZ TYR A 20 -4.189 3.494 -10.070 1.00 0.00 C ATOM 208 OH TYR A 20 -5.179 4.404 -9.762 1.00 0.00 O ATOM 0 H TYR A 20 -0.526 2.879 -10.134 1.00 0.00 H new ATOM 0 HA TYR A 20 0.039 0.235 -9.253 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.812 0.756 -12.083 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.475 -0.366 -10.911 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.383 3.188 -11.968 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.213 0.313 -9.356 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.159 4.826 -11.410 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.991 1.950 -8.799 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.808 4.001 -9.128 1.00 0.00 H new ATOM 218 N ALA A 21 1.826 1.431 -11.755 1.00 0.00 N ATOM 219 CA ALA A 21 3.030 1.208 -12.549 1.00 0.00 C ATOM 220 C ALA A 21 4.231 0.909 -11.657 1.00 0.00 C ATOM 221 O ALA A 21 4.902 -0.110 -11.826 1.00 0.00 O ATOM 222 CB ALA A 21 3.320 2.443 -13.405 1.00 0.00 C ATOM 0 H ALA A 21 1.364 2.324 -11.927 1.00 0.00 H new ATOM 0 HA ALA A 21 2.859 0.345 -13.192 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.220 2.273 -13.996 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.478 2.630 -14.071 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.469 3.307 -12.758 1.00 0.00 H new ATOM 228 N GLU A 22 4.508 1.807 -10.715 1.00 0.00 N ATOM 229 CA GLU A 22 5.642 1.626 -9.816 1.00 0.00 C ATOM 230 C GLU A 22 5.431 0.425 -8.899 1.00 0.00 C ATOM 231 O GLU A 22 6.370 -0.317 -8.613 1.00 0.00 O ATOM 232 CB GLU A 22 5.854 2.886 -8.974 1.00 0.00 C ATOM 233 CG GLU A 22 4.622 3.139 -8.107 1.00 0.00 C ATOM 234 CD GLU A 22 4.713 4.515 -7.457 1.00 0.00 C ATOM 235 OE1 GLU A 22 5.089 5.448 -8.147 1.00 0.00 O ATOM 236 OE2 GLU A 22 4.407 4.616 -6.282 1.00 0.00 O ATOM 0 H GLU A 22 3.969 2.658 -10.556 1.00 0.00 H new ATOM 0 HA GLU A 22 6.527 1.443 -10.425 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.736 2.770 -8.344 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.036 3.743 -9.623 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.720 3.075 -8.715 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.544 2.370 -7.339 1.00 0.00 H new ATOM 243 N LEU A 23 4.200 0.234 -8.433 1.00 0.00 N ATOM 244 CA LEU A 23 3.905 -0.888 -7.546 1.00 0.00 C ATOM 245 C LEU A 23 4.353 -2.199 -8.187 1.00 0.00 C ATOM 246 O LEU A 23 5.143 -2.947 -7.608 1.00 0.00 O ATOM 247 CB LEU A 23 2.397 -0.948 -7.257 1.00 0.00 C ATOM 248 CG LEU A 23 2.089 -0.278 -5.910 1.00 0.00 C ATOM 249 CD1 LEU A 23 0.621 0.154 -5.878 1.00 0.00 C ATOM 250 CD2 LEU A 23 2.350 -1.268 -4.772 1.00 0.00 C ATOM 0 H LEU A 23 3.402 0.831 -8.650 1.00 0.00 H new ATOM 0 HA LEU A 23 4.446 -0.744 -6.611 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.846 -0.449 -8.054 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.063 -1.986 -7.240 1.00 0.00 H new ATOM 0 HG LEU A 23 2.730 0.595 -5.787 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.402 0.630 -4.922 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.432 0.860 -6.686 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.018 -0.720 -6.003 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.131 -0.791 -3.817 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.710 -2.142 -4.896 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.395 -1.578 -4.792 1.00 0.00 H new ATOM 262 N ARG A 24 3.847 -2.470 -9.385 1.00 0.00 N ATOM 263 CA ARG A 24 4.201 -3.694 -10.092 1.00 0.00 C ATOM 264 C ARG A 24 5.691 -3.720 -10.412 1.00 0.00 C ATOM 265 O ARG A 24 6.375 -4.708 -10.149 1.00 0.00 O ATOM 266 CB ARG A 24 3.396 -3.798 -11.390 1.00 0.00 C ATOM 267 CG ARG A 24 3.504 -5.218 -11.946 1.00 0.00 C ATOM 268 CD ARG A 24 2.786 -5.296 -13.294 1.00 0.00 C ATOM 269 NE ARG A 24 2.589 -6.687 -13.682 1.00 0.00 N ATOM 270 CZ ARG A 24 1.900 -7.006 -14.773 1.00 0.00 C ATOM 271 NH1 ARG A 24 1.386 -6.065 -15.518 1.00 0.00 N ATOM 272 NH2 ARG A 24 1.737 -8.258 -15.099 1.00 0.00 N ATOM 0 H ARG A 24 3.196 -1.864 -9.883 1.00 0.00 H new ATOM 0 HA ARG A 24 3.966 -4.542 -9.449 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.352 -3.548 -11.203 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.770 -3.081 -12.121 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.552 -5.495 -12.064 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.064 -5.928 -11.246 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.823 -4.789 -13.231 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.370 -4.778 -14.055 1.00 0.00 H new ATOM 0 HE ARG A 24 2.987 -7.429 -13.106 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.513 -5.086 -15.263 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.857 -6.309 -16.355 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.138 -8.993 -14.517 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.208 -8.502 -15.936 1.00 0.00 H new ATOM 286 N ASP A 25 6.188 -2.630 -10.980 1.00 0.00 N ATOM 287 CA ASP A 25 7.597 -2.548 -11.333 1.00 0.00 C ATOM 288 C ASP A 25 8.475 -2.815 -10.114 1.00 0.00 C ATOM 289 O ASP A 25 9.351 -3.678 -10.146 1.00 0.00 O ATOM 290 CB ASP A 25 7.914 -1.162 -11.897 1.00 0.00 C ATOM 291 CG ASP A 25 9.265 -1.182 -12.604 1.00 0.00 C ATOM 292 OD1 ASP A 25 9.383 -1.887 -13.593 1.00 0.00 O ATOM 293 OD2 ASP A 25 10.161 -0.493 -12.147 1.00 0.00 O ATOM 0 H ASP A 25 5.642 -1.798 -11.204 1.00 0.00 H new ATOM 0 HA ASP A 25 7.806 -3.306 -12.088 1.00 0.00 H new ATOM 0 HB2 ASP A 25 7.134 -0.857 -12.595 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.927 -0.427 -11.092 1.00 0.00 H new ATOM 298 N THR A 26 8.238 -2.067 -9.043 1.00 0.00 N ATOM 299 CA THR A 26 9.020 -2.227 -7.825 1.00 0.00 C ATOM 300 C THR A 26 8.914 -3.650 -7.280 1.00 0.00 C ATOM 301 O THR A 26 9.878 -4.180 -6.728 1.00 0.00 O ATOM 302 CB THR A 26 8.544 -1.239 -6.761 1.00 0.00 C ATOM 303 OG1 THR A 26 8.340 0.034 -7.358 1.00 0.00 O ATOM 304 CG2 THR A 26 9.602 -1.128 -5.663 1.00 0.00 C ATOM 0 H THR A 26 7.516 -1.349 -8.994 1.00 0.00 H new ATOM 0 HA THR A 26 10.063 -2.028 -8.071 1.00 0.00 H new ATOM 0 HB THR A 26 7.608 -1.590 -6.327 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.414 0.104 -7.671 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.265 -0.424 -4.903 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.758 -2.106 -5.208 1.00 0.00 H new ATOM 0 HG23 THR A 26 10.539 -0.775 -6.095 1.00 0.00 H new ATOM 312 N ILE A 27 7.741 -4.263 -7.422 1.00 0.00 N ATOM 313 CA ILE A 27 7.550 -5.620 -6.918 1.00 0.00 C ATOM 314 C ILE A 27 8.175 -6.646 -7.864 1.00 0.00 C ATOM 315 O ILE A 27 8.459 -7.775 -7.466 1.00 0.00 O ATOM 316 CB ILE A 27 6.045 -5.909 -6.721 1.00 0.00 C ATOM 317 CG1 ILE A 27 5.826 -6.572 -5.354 1.00 0.00 C ATOM 318 CG2 ILE A 27 5.518 -6.834 -7.826 1.00 0.00 C ATOM 319 CD1 ILE A 27 4.375 -7.046 -5.232 1.00 0.00 C ATOM 0 H ILE A 27 6.924 -3.852 -7.873 1.00 0.00 H new ATOM 0 HA ILE A 27 8.051 -5.702 -5.954 1.00 0.00 H new ATOM 0 HB ILE A 27 5.502 -4.965 -6.769 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.505 -7.417 -5.237 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.055 -5.865 -4.556 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.457 -7.023 -7.666 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.660 -6.359 -8.797 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.063 -7.778 -7.801 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.226 -7.516 -4.260 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.704 -6.193 -5.329 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.161 -7.768 -6.020 1.00 0.00 H new ATOM 331 N ASN A 28 8.386 -6.249 -9.119 1.00 0.00 N ATOM 332 CA ASN A 28 8.976 -7.151 -10.107 1.00 0.00 C ATOM 333 C ASN A 28 10.431 -6.773 -10.394 1.00 0.00 C ATOM 334 O ASN A 28 11.119 -7.464 -11.145 1.00 0.00 O ATOM 335 CB ASN A 28 8.148 -7.118 -11.404 1.00 0.00 C ATOM 336 CG ASN A 28 8.882 -6.350 -12.498 1.00 0.00 C ATOM 337 OD1 ASN A 28 9.096 -6.874 -13.590 1.00 0.00 O ATOM 338 ND2 ASN A 28 9.284 -5.132 -12.267 1.00 0.00 N ATOM 0 H ASN A 28 8.160 -5.319 -9.473 1.00 0.00 H new ATOM 0 HA ASN A 28 8.965 -8.163 -9.702 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.949 -8.136 -11.739 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.182 -6.651 -11.212 1.00 0.00 H new ATOM 0 HD21 ASN A 28 9.777 -4.611 -12.992 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.106 -4.699 -11.361 1.00 0.00 H new ATOM 345 N THR A 29 10.893 -5.680 -9.790 1.00 0.00 N ATOM 346 CA THR A 29 12.273 -5.231 -9.988 1.00 0.00 C ATOM 347 C THR A 29 13.048 -5.306 -8.678 1.00 0.00 C ATOM 348 O THR A 29 14.155 -5.842 -8.630 1.00 0.00 O ATOM 349 CB THR A 29 12.296 -3.788 -10.510 1.00 0.00 C ATOM 350 OG1 THR A 29 11.507 -2.969 -9.658 1.00 0.00 O ATOM 351 CG2 THR A 29 11.736 -3.730 -11.940 1.00 0.00 C ATOM 0 H THR A 29 10.340 -5.093 -9.165 1.00 0.00 H new ATOM 0 HA THR A 29 12.742 -5.886 -10.722 1.00 0.00 H new ATOM 0 HB THR A 29 13.325 -3.429 -10.520 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.584 -3.299 -9.649 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.758 -2.701 -12.298 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.344 -4.355 -12.594 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.708 -4.093 -11.943 1.00 0.00 H new ATOM 359 N SER A 30 12.458 -4.767 -7.617 1.00 0.00 N ATOM 360 CA SER A 30 13.098 -4.779 -6.307 1.00 0.00 C ATOM 361 C SER A 30 12.660 -6.009 -5.519 1.00 0.00 C ATOM 362 O SER A 30 11.725 -6.708 -5.911 1.00 0.00 O ATOM 363 CB SER A 30 12.730 -3.507 -5.540 1.00 0.00 C ATOM 364 OG SER A 30 13.781 -2.558 -5.676 1.00 0.00 O ATOM 0 H SER A 30 11.542 -4.318 -7.638 1.00 0.00 H new ATOM 0 HA SER A 30 14.179 -4.816 -6.441 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.798 -3.093 -5.925 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.566 -3.737 -4.487 1.00 0.00 H new ATOM 0 HG SER A 30 13.549 -1.741 -5.188 1.00 0.00 H new ATOM 370 N CYS A 31 13.337 -6.271 -4.406 1.00 0.00 N ATOM 371 CA CYS A 31 13.001 -7.422 -3.578 1.00 0.00 C ATOM 372 C CYS A 31 13.509 -7.232 -2.154 1.00 0.00 C ATOM 373 O CYS A 31 14.701 -7.016 -1.932 1.00 0.00 O ATOM 374 CB CYS A 31 13.614 -8.691 -4.174 1.00 0.00 C ATOM 375 SG CYS A 31 13.075 -10.130 -3.219 1.00 0.00 S ATOM 0 H CYS A 31 14.114 -5.708 -4.060 1.00 0.00 H new ATOM 0 HA CYS A 31 11.916 -7.518 -3.552 1.00 0.00 H new ATOM 0 HB2 CYS A 31 13.311 -8.799 -5.216 1.00 0.00 H new ATOM 0 HB3 CYS A 31 14.702 -8.621 -4.164 1.00 0.00 H new ATOM 0 HG CYS A 31 13.595 -11.208 -3.728 1.00 0.00 H new ATOM 381 N ASP A 32 12.598 -7.323 -1.194 1.00 0.00 N ATOM 382 CA ASP A 32 12.954 -7.168 0.211 1.00 0.00 C ATOM 383 C ASP A 32 11.743 -7.453 1.093 1.00 0.00 C ATOM 384 O ASP A 32 10.648 -6.952 0.836 1.00 0.00 O ATOM 385 CB ASP A 32 13.470 -5.747 0.476 1.00 0.00 C ATOM 386 CG ASP A 32 14.539 -5.768 1.566 1.00 0.00 C ATOM 387 OD1 ASP A 32 15.562 -6.397 1.353 1.00 0.00 O ATOM 388 OD2 ASP A 32 14.317 -5.155 2.598 1.00 0.00 O ATOM 0 H ASP A 32 11.608 -7.503 -1.362 1.00 0.00 H new ATOM 0 HA ASP A 32 13.744 -7.880 0.450 1.00 0.00 H new ATOM 0 HB2 ASP A 32 13.883 -5.326 -0.440 1.00 0.00 H new ATOM 0 HB3 ASP A 32 12.644 -5.103 0.779 1.00 0.00 H new ATOM 393 N ILE A 33 11.945 -8.259 2.130 1.00 0.00 N ATOM 394 CA ILE A 33 10.859 -8.603 3.041 1.00 0.00 C ATOM 395 C ILE A 33 9.957 -7.396 3.291 1.00 0.00 C ATOM 396 O ILE A 33 8.735 -7.526 3.365 1.00 0.00 O ATOM 397 CB ILE A 33 11.432 -9.097 4.374 1.00 0.00 C ATOM 398 CG1 ILE A 33 12.648 -8.239 4.759 1.00 0.00 C ATOM 399 CG2 ILE A 33 11.862 -10.562 4.235 1.00 0.00 C ATOM 400 CD1 ILE A 33 12.755 -8.150 6.285 1.00 0.00 C ATOM 0 H ILE A 33 12.844 -8.684 2.360 1.00 0.00 H new ATOM 0 HA ILE A 33 10.266 -9.394 2.582 1.00 0.00 H new ATOM 0 HB ILE A 33 10.670 -9.015 5.149 1.00 0.00 H new ATOM 0 HG12 ILE A 33 13.558 -8.674 4.346 1.00 0.00 H new ATOM 0 HG13 ILE A 33 12.550 -7.241 4.333 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.269 -10.913 5.183 1.00 0.00 H new ATOM 0 HG22 ILE A 33 10.999 -11.170 3.963 1.00 0.00 H new ATOM 0 HG23 ILE A 33 12.623 -10.646 3.460 1.00 0.00 H new ATOM 0 HD11 ILE A 33 13.618 -7.541 6.554 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.850 -7.695 6.687 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.873 -9.151 6.700 1.00 0.00 H new ATOM 412 N GLU A 34 10.570 -6.224 3.424 1.00 0.00 N ATOM 413 CA GLU A 34 9.816 -5.001 3.676 1.00 0.00 C ATOM 414 C GLU A 34 9.106 -4.524 2.411 1.00 0.00 C ATOM 415 O GLU A 34 7.904 -4.266 2.425 1.00 0.00 O ATOM 416 CB GLU A 34 10.758 -3.904 4.183 1.00 0.00 C ATOM 417 CG GLU A 34 11.887 -4.531 5.007 1.00 0.00 C ATOM 418 CD GLU A 34 12.453 -3.510 5.987 1.00 0.00 C ATOM 419 OE1 GLU A 34 11.729 -3.118 6.888 1.00 0.00 O ATOM 420 OE2 GLU A 34 13.601 -3.133 5.823 1.00 0.00 O ATOM 0 H GLU A 34 11.580 -6.095 3.362 1.00 0.00 H new ATOM 0 HA GLU A 34 9.062 -5.216 4.434 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.174 -3.351 3.341 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.205 -3.189 4.792 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.512 -5.398 5.550 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.676 -4.887 4.345 1.00 0.00 H new ATOM 427 N LEU A 35 9.858 -4.399 1.320 1.00 0.00 N ATOM 428 CA LEU A 35 9.277 -3.940 0.061 1.00 0.00 C ATOM 429 C LEU A 35 8.070 -4.802 -0.308 1.00 0.00 C ATOM 430 O LEU A 35 6.988 -4.286 -0.583 1.00 0.00 O ATOM 431 CB LEU A 35 10.325 -4.013 -1.062 1.00 0.00 C ATOM 432 CG LEU A 35 10.145 -2.855 -2.065 1.00 0.00 C ATOM 433 CD1 LEU A 35 8.660 -2.660 -2.400 1.00 0.00 C ATOM 434 CD2 LEU A 35 10.705 -1.553 -1.476 1.00 0.00 C ATOM 0 H LEU A 35 10.856 -4.606 1.281 1.00 0.00 H new ATOM 0 HA LEU A 35 8.954 -2.906 0.184 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.326 -3.974 -0.633 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.238 -4.966 -1.583 1.00 0.00 H new ATOM 0 HG LEU A 35 10.688 -3.106 -2.976 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.552 -1.839 -3.109 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.263 -3.575 -2.841 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.109 -2.428 -1.489 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.572 -0.743 -2.193 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.175 -1.313 -0.555 1.00 0.00 H new ATOM 0 HD23 LEU A 35 11.766 -1.678 -1.262 1.00 0.00 H new ATOM 446 N LEU A 36 8.269 -6.116 -0.316 1.00 0.00 N ATOM 447 CA LEU A 36 7.195 -7.041 -0.660 1.00 0.00 C ATOM 448 C LEU A 36 6.079 -6.989 0.381 1.00 0.00 C ATOM 449 O LEU A 36 4.912 -6.799 0.040 1.00 0.00 O ATOM 450 CB LEU A 36 7.742 -8.467 -0.760 1.00 0.00 C ATOM 451 CG LEU A 36 9.010 -8.472 -1.620 1.00 0.00 C ATOM 452 CD1 LEU A 36 9.486 -9.913 -1.814 1.00 0.00 C ATOM 453 CD2 LEU A 36 8.709 -7.847 -2.987 1.00 0.00 C ATOM 0 H LEU A 36 9.158 -6.562 -0.090 1.00 0.00 H new ATOM 0 HA LEU A 36 6.784 -6.743 -1.625 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.964 -8.853 0.235 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.991 -9.125 -1.197 1.00 0.00 H new ATOM 0 HG LEU A 36 9.787 -7.893 -1.121 1.00 0.00 H new ATOM 0 HD11 LEU A 36 10.388 -9.919 -2.426 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.703 -10.358 -0.843 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.706 -10.490 -2.312 1.00 0.00 H new ATOM 0 HD21 LEU A 36 9.613 -7.852 -3.596 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.931 -8.424 -3.487 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.369 -6.820 -2.851 1.00 0.00 H new ATOM 465 N ALA A 37 6.441 -7.158 1.650 1.00 0.00 N ATOM 466 CA ALA A 37 5.448 -7.124 2.720 1.00 0.00 C ATOM 467 C ALA A 37 4.621 -5.846 2.635 1.00 0.00 C ATOM 468 O ALA A 37 3.394 -5.885 2.709 1.00 0.00 O ATOM 469 CB ALA A 37 6.139 -7.197 4.084 1.00 0.00 C ATOM 0 H ALA A 37 7.400 -7.318 1.960 1.00 0.00 H new ATOM 0 HA ALA A 37 4.788 -7.984 2.605 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.388 -7.171 4.874 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.708 -8.124 4.155 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.813 -6.348 4.196 1.00 0.00 H new ATOM 475 N ALA A 38 5.301 -4.716 2.477 1.00 0.00 N ATOM 476 CA ALA A 38 4.614 -3.434 2.382 1.00 0.00 C ATOM 477 C ALA A 38 3.751 -3.389 1.124 1.00 0.00 C ATOM 478 O ALA A 38 2.610 -2.927 1.158 1.00 0.00 O ATOM 479 CB ALA A 38 5.633 -2.292 2.356 1.00 0.00 C ATOM 0 H ALA A 38 6.317 -4.661 2.413 1.00 0.00 H new ATOM 0 HA ALA A 38 3.971 -3.317 3.255 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.109 -1.339 2.285 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.226 -2.313 3.270 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.290 -2.410 1.494 1.00 0.00 H new ATOM 485 N CYS A 39 4.299 -3.877 0.015 1.00 0.00 N ATOM 486 CA CYS A 39 3.565 -3.893 -1.244 1.00 0.00 C ATOM 487 C CYS A 39 2.259 -4.664 -1.081 1.00 0.00 C ATOM 488 O CYS A 39 1.182 -4.164 -1.408 1.00 0.00 O ATOM 489 CB CYS A 39 4.410 -4.547 -2.341 1.00 0.00 C ATOM 490 SG CYS A 39 3.654 -4.229 -3.954 1.00 0.00 S ATOM 0 H CYS A 39 5.241 -4.264 -0.037 1.00 0.00 H new ATOM 0 HA CYS A 39 3.343 -2.864 -1.528 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.425 -4.150 -2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.484 -5.621 -2.167 1.00 0.00 H new ATOM 0 HG CYS A 39 4.580 -4.183 -4.866 1.00 0.00 H new ATOM 496 N ARG A 40 2.367 -5.884 -0.564 1.00 0.00 N ATOM 497 CA ARG A 40 1.194 -6.721 -0.352 1.00 0.00 C ATOM 498 C ARG A 40 0.211 -6.027 0.587 1.00 0.00 C ATOM 499 O ARG A 40 -1.001 -6.068 0.374 1.00 0.00 O ATOM 500 CB ARG A 40 1.626 -8.074 0.236 1.00 0.00 C ATOM 501 CG ARG A 40 0.406 -8.834 0.786 1.00 0.00 C ATOM 502 CD ARG A 40 0.310 -8.644 2.304 1.00 0.00 C ATOM 503 NE ARG A 40 1.172 -9.602 2.989 1.00 0.00 N ATOM 504 CZ ARG A 40 0.992 -9.896 4.273 1.00 0.00 C ATOM 505 NH1 ARG A 40 0.034 -9.319 4.946 1.00 0.00 N ATOM 506 NH2 ARG A 40 1.774 -10.759 4.861 1.00 0.00 N ATOM 0 H ARG A 40 3.250 -6.312 -0.286 1.00 0.00 H new ATOM 0 HA ARG A 40 0.698 -6.888 -1.308 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.118 -8.671 -0.532 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.353 -7.916 1.032 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.504 -8.472 0.308 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.491 -9.894 0.549 1.00 0.00 H new ATOM 0 HD2 ARG A 40 0.601 -7.628 2.569 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.722 -8.775 2.629 1.00 0.00 H new ATOM 0 HE ARG A 40 1.927 -10.054 2.473 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.576 -8.643 4.487 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.104 -9.544 5.931 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.524 -11.208 4.336 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.636 -10.984 5.846 1.00 0.00 H new ATOM 520 N GLU A 41 0.743 -5.387 1.623 1.00 0.00 N ATOM 521 CA GLU A 41 -0.098 -4.682 2.584 1.00 0.00 C ATOM 522 C GLU A 41 -0.881 -3.569 1.891 1.00 0.00 C ATOM 523 O GLU A 41 -2.069 -3.379 2.148 1.00 0.00 O ATOM 524 CB GLU A 41 0.766 -4.084 3.698 1.00 0.00 C ATOM 525 CG GLU A 41 1.205 -5.192 4.660 1.00 0.00 C ATOM 526 CD GLU A 41 0.052 -5.563 5.586 1.00 0.00 C ATOM 527 OE1 GLU A 41 -0.658 -4.666 6.008 1.00 0.00 O ATOM 528 OE2 GLU A 41 -0.105 -6.743 5.860 1.00 0.00 O ATOM 0 H GLU A 41 1.743 -5.342 1.818 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.801 -5.394 3.015 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.640 -3.593 3.270 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.204 -3.322 4.238 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.527 -6.068 4.097 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.061 -4.858 5.247 1.00 0.00 H new ATOM 535 N GLU A 42 -0.204 -2.839 1.009 1.00 0.00 N ATOM 536 CA GLU A 42 -0.847 -1.749 0.283 1.00 0.00 C ATOM 537 C GLU A 42 -1.945 -2.290 -0.627 1.00 0.00 C ATOM 538 O GLU A 42 -3.022 -1.704 -0.731 1.00 0.00 O ATOM 539 CB GLU A 42 0.190 -0.997 -0.553 1.00 0.00 C ATOM 540 CG GLU A 42 1.120 -0.209 0.373 1.00 0.00 C ATOM 541 CD GLU A 42 0.369 0.967 0.989 1.00 0.00 C ATOM 542 OE1 GLU A 42 -0.612 1.392 0.401 1.00 0.00 O ATOM 543 OE2 GLU A 42 0.786 1.426 2.039 1.00 0.00 O ATOM 0 H GLU A 42 0.780 -2.980 0.781 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.293 -1.066 1.006 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.768 -1.700 -1.153 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.308 -0.320 -1.247 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.501 -0.860 1.160 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.983 0.153 -0.186 1.00 0.00 H new