USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -69:sc= 0.0518 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 22:sc= 0.477 USER MOD Single : A 23 MET CE :methyl -160:sc= -0.673 (180deg=-2.29!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 148:sc= 0.107 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 39 ASN : amide:sc= -1.17 K(o=-1.2,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 92 N GLY A 12 0.418 -3.644 -3.325 1.00 0.00 N ATOM 93 CA GLY A 12 0.927 -2.339 -3.701 1.00 0.00 C ATOM 94 C GLY A 12 -0.107 -1.546 -4.473 1.00 0.00 C ATOM 95 O GLY A 12 0.200 -0.925 -5.491 1.00 0.00 O ATOM 0 HA2 GLY A 12 1.217 -1.788 -2.806 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.825 -2.458 -4.308 1.00 0.00 H new ATOM 99 N ARG A 13 -1.345 -1.600 -3.995 1.00 0.00 N ATOM 100 CA ARG A 13 -2.454 -0.912 -4.646 1.00 0.00 C ATOM 101 C ARG A 13 -3.388 -0.268 -3.621 1.00 0.00 C ATOM 102 O ARG A 13 -3.254 -0.485 -2.420 1.00 0.00 O ATOM 103 CB ARG A 13 -3.227 -1.922 -5.502 1.00 0.00 C ATOM 104 CG ARG A 13 -4.724 -1.940 -5.243 1.00 0.00 C ATOM 105 CD ARG A 13 -5.220 -3.335 -4.904 1.00 0.00 C ATOM 106 NE ARG A 13 -6.562 -3.315 -4.328 1.00 0.00 N ATOM 107 CZ ARG A 13 -7.092 -4.329 -3.648 1.00 0.00 C ATOM 108 NH1 ARG A 13 -6.395 -5.442 -3.456 1.00 0.00 N ATOM 109 NH2 ARG A 13 -8.319 -4.230 -3.157 1.00 0.00 N ATOM 0 H ARG A 13 -1.607 -2.116 -3.155 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.055 -0.115 -5.274 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.054 -1.697 -6.554 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.826 -2.919 -5.319 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.959 -1.261 -4.423 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.250 -1.571 -6.124 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.222 -3.948 -5.805 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.531 -3.804 -4.201 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.126 -2.475 -4.454 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.450 -5.523 -3.830 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.805 -6.217 -2.934 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.858 -3.376 -3.300 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.724 -5.008 -2.636 1.00 0.00 H new ATOM 123 N ALA A 14 -4.374 0.482 -4.121 1.00 0.00 N ATOM 124 CA ALA A 14 -5.366 1.108 -3.265 1.00 0.00 C ATOM 125 C ALA A 14 -6.778 0.852 -3.800 1.00 0.00 C ATOM 126 O ALA A 14 -6.956 0.122 -4.776 1.00 0.00 O ATOM 127 CB ALA A 14 -5.103 2.595 -3.119 1.00 0.00 C ATOM 0 H ALA A 14 -4.500 0.666 -5.116 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.289 0.659 -2.275 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.861 3.037 -2.473 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.117 2.749 -2.679 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.141 3.069 -4.100 1.00 0.00 H new ATOM 133 N TYR A 15 -7.780 1.447 -3.153 1.00 0.00 N ATOM 134 CA TYR A 15 -9.173 1.273 -3.565 1.00 0.00 C ATOM 135 C TYR A 15 -9.993 2.517 -3.234 1.00 0.00 C ATOM 136 O TYR A 15 -10.156 2.871 -2.066 1.00 0.00 O ATOM 137 CB TYR A 15 -9.773 0.042 -2.878 1.00 0.00 C ATOM 138 CG TYR A 15 -11.274 -0.080 -3.034 1.00 0.00 C ATOM 139 CD1 TYR A 15 -11.842 -0.413 -4.257 1.00 0.00 C ATOM 140 CD2 TYR A 15 -12.122 0.138 -1.954 1.00 0.00 C ATOM 141 CE1 TYR A 15 -13.212 -0.526 -4.400 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.492 0.028 -2.090 1.00 0.00 C ATOM 143 CZ TYR A 15 -14.032 -0.304 -3.315 1.00 0.00 C ATOM 144 OH TYR A 15 -15.396 -0.416 -3.453 1.00 0.00 O ATOM 0 H TYR A 15 -7.653 2.053 -2.342 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.200 1.124 -4.644 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.302 -0.853 -3.284 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -9.530 0.077 -1.816 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -11.203 -0.586 -5.110 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -11.703 0.398 -0.993 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.638 -0.787 -5.358 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -14.137 0.201 -1.241 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.828 -0.229 -2.594 1.00 0.00 H new ATOM 154 N SER A 16 -10.496 3.188 -4.267 1.00 0.00 N ATOM 155 CA SER A 16 -11.283 4.402 -4.078 1.00 0.00 C ATOM 156 C SER A 16 -12.775 4.093 -4.029 1.00 0.00 C ATOM 157 O SER A 16 -13.391 3.793 -5.051 1.00 0.00 O ATOM 158 CB SER A 16 -10.994 5.405 -5.200 1.00 0.00 C ATOM 159 OG SER A 16 -10.214 4.815 -6.227 1.00 0.00 O ATOM 0 H SER A 16 -10.373 2.912 -5.241 1.00 0.00 H new ATOM 0 HA SER A 16 -10.994 4.840 -3.123 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.933 5.769 -5.617 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.470 6.269 -4.793 1.00 0.00 H new ATOM 0 HG SER A 16 -9.309 4.644 -5.893 1.00 0.00 H new ATOM 165 N GLN A 17 -13.351 4.178 -2.834 1.00 0.00 N ATOM 166 CA GLN A 17 -14.772 3.916 -2.658 1.00 0.00 C ATOM 167 C GLN A 17 -15.602 4.937 -3.425 1.00 0.00 C ATOM 168 O GLN A 17 -16.704 4.639 -3.884 1.00 0.00 O ATOM 169 CB GLN A 17 -15.141 3.943 -1.171 1.00 0.00 C ATOM 170 CG GLN A 17 -15.396 2.563 -0.585 1.00 0.00 C ATOM 171 CD GLN A 17 -16.786 2.427 0.006 1.00 0.00 C ATOM 172 OE1 GLN A 17 -17.032 2.831 1.142 1.00 0.00 O ATOM 173 NE2 GLN A 17 -17.703 1.853 -0.765 1.00 0.00 N ATOM 0 H GLN A 17 -12.856 4.425 -1.977 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.990 2.924 -3.053 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -14.337 4.423 -0.614 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -16.032 4.557 -1.037 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -15.261 1.812 -1.363 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -14.655 2.358 0.188 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -17.454 1.533 -1.701 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -18.656 1.732 -0.421 1.00 0.00 H new ATOM 182 N ASP A 18 -15.056 6.137 -3.567 1.00 0.00 N ATOM 183 CA ASP A 18 -15.736 7.205 -4.287 1.00 0.00 C ATOM 184 C ASP A 18 -15.892 6.835 -5.757 1.00 0.00 C ATOM 185 O ASP A 18 -17.006 6.778 -6.280 1.00 0.00 O ATOM 186 CB ASP A 18 -14.959 8.516 -4.156 1.00 0.00 C ATOM 187 CG ASP A 18 -15.872 9.714 -3.988 1.00 0.00 C ATOM 188 OD1 ASP A 18 -16.291 10.290 -5.014 1.00 0.00 O ATOM 189 OD2 ASP A 18 -16.169 10.077 -2.830 1.00 0.00 O ATOM 0 H ASP A 18 -14.143 6.396 -3.193 1.00 0.00 H new ATOM 0 HA ASP A 18 -16.726 7.340 -3.851 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -14.286 8.453 -3.301 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -14.338 8.657 -5.041 1.00 0.00 H new ATOM 194 N LEU A 19 -14.767 6.574 -6.414 1.00 0.00 N ATOM 195 CA LEU A 19 -14.771 6.197 -7.820 1.00 0.00 C ATOM 196 C LEU A 19 -15.352 4.799 -8.004 1.00 0.00 C ATOM 197 O LEU A 19 -15.859 4.460 -9.073 1.00 0.00 O ATOM 198 CB LEU A 19 -13.352 6.251 -8.389 1.00 0.00 C ATOM 199 CG LEU A 19 -12.979 7.568 -9.073 1.00 0.00 C ATOM 200 CD1 LEU A 19 -13.821 7.779 -10.321 1.00 0.00 C ATOM 201 CD2 LEU A 19 -13.146 8.734 -8.110 1.00 0.00 C ATOM 0 H LEU A 19 -13.839 6.617 -5.993 1.00 0.00 H new ATOM 0 HA LEU A 19 -15.398 6.907 -8.360 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -12.645 6.066 -7.580 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.234 5.440 -9.107 1.00 0.00 H new ATOM 0 HG LEU A 19 -11.932 7.517 -9.372 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -13.541 8.721 -10.794 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -13.651 6.958 -11.018 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -14.876 7.810 -10.047 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.876 9.663 -8.613 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -14.184 8.788 -7.780 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -12.498 8.588 -7.246 1.00 0.00 H new ATOM 213 N GLY A 20 -15.274 3.995 -6.951 1.00 0.00 N ATOM 214 CA GLY A 20 -15.792 2.642 -7.008 1.00 0.00 C ATOM 215 C GLY A 20 -14.909 1.715 -7.821 1.00 0.00 C ATOM 216 O GLY A 20 -15.398 0.978 -8.676 1.00 0.00 O ATOM 0 H GLY A 20 -14.860 4.257 -6.056 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -15.889 2.251 -5.995 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -16.792 2.657 -7.441 1.00 0.00 H new ATOM 220 N LYS A 21 -13.607 1.752 -7.556 1.00 0.00 N ATOM 221 CA LYS A 21 -12.660 0.906 -8.274 1.00 0.00 C ATOM 222 C LYS A 21 -11.322 0.844 -7.547 1.00 0.00 C ATOM 223 O LYS A 21 -10.965 1.758 -6.804 1.00 0.00 O ATOM 224 CB LYS A 21 -12.458 1.424 -9.699 1.00 0.00 C ATOM 225 CG LYS A 21 -11.809 2.798 -9.762 1.00 0.00 C ATOM 226 CD LYS A 21 -11.890 3.390 -11.161 1.00 0.00 C ATOM 227 CE LYS A 21 -10.553 3.962 -11.606 1.00 0.00 C ATOM 228 NZ LYS A 21 -10.256 3.636 -13.028 1.00 0.00 N ATOM 0 H LYS A 21 -13.184 2.357 -6.852 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.074 -0.101 -8.317 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.841 0.715 -10.250 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.424 1.464 -10.202 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.300 3.466 -9.054 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.765 2.723 -9.458 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.209 2.621 -11.864 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.647 4.174 -11.181 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -10.559 5.044 -11.475 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.760 3.569 -10.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.337 4.043 -13.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.225 2.603 -13.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -10.999 4.033 -13.638 1.00 0.00 H new ATOM 242 N CYS A 22 -10.584 -0.240 -7.768 1.00 0.00 N ATOM 243 CA CYS A 22 -9.284 -0.418 -7.134 1.00 0.00 C ATOM 244 C CYS A 22 -8.157 -0.214 -8.140 1.00 0.00 C ATOM 245 O CYS A 22 -8.141 -0.834 -9.203 1.00 0.00 O ATOM 246 CB CYS A 22 -9.181 -1.811 -6.508 1.00 0.00 C ATOM 247 SG CYS A 22 -9.096 -3.173 -7.717 1.00 0.00 S ATOM 0 H CYS A 22 -10.864 -1.006 -8.380 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.186 0.331 -6.348 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -8.295 -1.847 -5.875 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -10.043 -1.970 -5.860 1.00 0.00 H new ATOM 0 HG CYS A 22 -8.672 -2.715 -8.857 1.00 0.00 H new ATOM 252 N MET A 23 -7.214 0.658 -7.798 1.00 0.00 N ATOM 253 CA MET A 23 -6.088 0.941 -8.665 1.00 0.00 C ATOM 254 C MET A 23 -4.780 0.730 -7.901 1.00 0.00 C ATOM 255 O MET A 23 -4.789 0.538 -6.686 1.00 0.00 O ATOM 256 CB MET A 23 -6.217 2.369 -9.216 1.00 0.00 C ATOM 257 CG MET A 23 -4.937 3.180 -9.194 1.00 0.00 C ATOM 258 SD MET A 23 -5.223 4.912 -9.605 1.00 0.00 S ATOM 259 CE MET A 23 -4.559 4.979 -11.268 1.00 0.00 C ATOM 0 H MET A 23 -7.212 1.180 -6.922 1.00 0.00 H new ATOM 0 HA MET A 23 -6.081 0.257 -9.513 1.00 0.00 H new ATOM 0 HB2 MET A 23 -6.578 2.315 -10.243 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.975 2.898 -8.639 1.00 0.00 H new ATOM 0 HG2 MET A 23 -4.483 3.113 -8.205 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.226 2.753 -9.901 1.00 0.00 H new ATOM 0 HE1 MET A 23 -4.333 6.013 -11.528 1.00 0.00 H new ATOM 0 HE2 MET A 23 -3.647 4.384 -11.320 1.00 0.00 H new ATOM 0 HE3 MET A 23 -5.293 4.581 -11.969 1.00 0.00 H new ATOM 269 N GLU A 24 -3.663 0.743 -8.617 1.00 0.00 N ATOM 270 CA GLU A 24 -2.362 0.526 -8.003 1.00 0.00 C ATOM 271 C GLU A 24 -1.945 1.676 -7.098 1.00 0.00 C ATOM 272 O GLU A 24 -2.431 2.800 -7.212 1.00 0.00 O ATOM 273 CB GLU A 24 -1.291 0.331 -9.073 1.00 0.00 C ATOM 274 CG GLU A 24 -0.985 1.596 -9.844 1.00 0.00 C ATOM 275 CD GLU A 24 -0.704 1.339 -11.312 1.00 0.00 C ATOM 276 OE1 GLU A 24 -1.279 0.378 -11.866 1.00 0.00 O ATOM 277 OE2 GLU A 24 0.090 2.097 -11.906 1.00 0.00 O ATOM 0 H GLU A 24 -3.633 0.902 -9.624 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.456 -0.372 -7.393 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.377 -0.030 -8.602 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.618 -0.442 -9.769 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.827 2.282 -9.755 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.123 2.089 -9.395 1.00 0.00 H new ATOM 284 N CYS A 25 -1.013 1.361 -6.213 1.00 0.00 N ATOM 285 CA CYS A 25 -0.463 2.330 -5.273 1.00 0.00 C ATOM 286 C CYS A 25 0.772 2.986 -5.863 1.00 0.00 C ATOM 287 O CYS A 25 1.021 4.173 -5.647 1.00 0.00 O ATOM 288 CB CYS A 25 -0.113 1.645 -3.948 1.00 0.00 C ATOM 289 SG CYS A 25 0.876 2.661 -2.801 1.00 0.00 S ATOM 0 H CYS A 25 -0.615 0.426 -6.124 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.214 3.097 -5.083 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.038 1.355 -3.449 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.434 0.727 -4.163 1.00 0.00 H new ATOM 294 N SER A 26 1.535 2.213 -6.629 1.00 0.00 N ATOM 295 CA SER A 26 2.734 2.731 -7.271 1.00 0.00 C ATOM 296 C SER A 26 2.405 4.000 -8.051 1.00 0.00 C ATOM 297 O SER A 26 3.281 4.818 -8.329 1.00 0.00 O ATOM 298 CB SER A 26 3.334 1.680 -8.207 1.00 0.00 C ATOM 299 OG SER A 26 2.575 1.563 -9.397 1.00 0.00 O ATOM 0 H SER A 26 1.344 1.229 -6.819 1.00 0.00 H new ATOM 0 HA SER A 26 3.466 2.970 -6.500 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.361 1.951 -8.452 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.371 0.716 -7.700 1.00 0.00 H new ATOM 0 HG SER A 26 2.981 0.886 -9.978 1.00 0.00 H new ATOM 305 N VAL A 27 1.125 4.157 -8.395 1.00 0.00 N ATOM 306 CA VAL A 27 0.672 5.324 -9.134 1.00 0.00 C ATOM 307 C VAL A 27 0.746 6.576 -8.271 1.00 0.00 C ATOM 308 O VAL A 27 1.185 7.636 -8.715 1.00 0.00 O ATOM 309 CB VAL A 27 -0.773 5.127 -9.644 1.00 0.00 C ATOM 310 CG1 VAL A 27 -1.804 5.599 -8.625 1.00 0.00 C ATOM 311 CG2 VAL A 27 -0.972 5.832 -10.976 1.00 0.00 C ATOM 0 H VAL A 27 0.389 3.488 -8.171 1.00 0.00 H new ATOM 0 HA VAL A 27 1.334 5.448 -9.991 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.925 4.057 -9.789 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.807 5.443 -9.023 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.688 5.033 -7.701 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.655 6.660 -8.422 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.996 5.681 -11.318 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.783 6.899 -10.855 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.280 5.422 -11.712 1.00 0.00 H new ATOM 321 N CYS A 28 0.300 6.429 -7.034 1.00 0.00 N ATOM 322 CA CYS A 28 0.288 7.526 -6.068 1.00 0.00 C ATOM 323 C CYS A 28 1.589 8.324 -6.116 1.00 0.00 C ATOM 324 O CYS A 28 2.583 7.951 -5.494 1.00 0.00 O ATOM 325 CB CYS A 28 0.060 6.984 -4.655 1.00 0.00 C ATOM 326 SG CYS A 28 -0.722 8.173 -3.516 1.00 0.00 S ATOM 0 H CYS A 28 -0.064 5.549 -6.668 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.530 8.195 -6.334 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.564 6.092 -4.716 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.018 6.674 -4.238 1.00 0.00 H new ATOM 331 N LYS A 29 1.570 9.425 -6.861 1.00 0.00 N ATOM 332 CA LYS A 29 2.743 10.280 -6.996 1.00 0.00 C ATOM 333 C LYS A 29 2.334 11.732 -7.226 1.00 0.00 C ATOM 334 O LYS A 29 2.699 12.619 -6.455 1.00 0.00 O ATOM 335 CB LYS A 29 3.620 9.795 -8.151 1.00 0.00 C ATOM 336 CG LYS A 29 5.051 10.305 -8.087 1.00 0.00 C ATOM 337 CD LYS A 29 5.993 9.252 -7.527 1.00 0.00 C ATOM 338 CE LYS A 29 7.255 9.880 -6.958 1.00 0.00 C ATOM 339 NZ LYS A 29 7.705 9.191 -5.717 1.00 0.00 N ATOM 0 H LYS A 29 0.753 9.746 -7.381 1.00 0.00 H new ATOM 0 HA LYS A 29 3.312 10.225 -6.068 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.632 8.705 -8.154 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.173 10.111 -9.093 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.380 10.595 -9.085 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.092 11.199 -7.465 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.484 8.685 -6.748 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.259 8.545 -8.313 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.049 9.840 -7.704 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.072 10.933 -6.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.568 9.648 -5.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.958 9.251 -4.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.904 8.192 -5.927 1.00 0.00 H new ATOM 353 N ASN A 30 1.575 11.965 -8.292 1.00 0.00 N ATOM 354 CA ASN A 30 1.115 13.309 -8.624 1.00 0.00 C ATOM 355 C ASN A 30 -0.226 13.262 -9.348 1.00 0.00 C ATOM 356 O ASN A 30 -0.314 12.798 -10.484 1.00 0.00 O ATOM 357 CB ASN A 30 2.150 14.027 -9.491 1.00 0.00 C ATOM 358 CG ASN A 30 1.919 15.524 -9.546 1.00 0.00 C ATOM 359 OD1 ASN A 30 2.435 16.275 -8.718 1.00 0.00 O ATOM 360 ND2 ASN A 30 1.141 15.968 -10.526 1.00 0.00 N ATOM 0 H ASN A 30 1.266 11.241 -8.940 1.00 0.00 H new ATOM 0 HA ASN A 30 0.986 13.861 -7.693 1.00 0.00 H new ATOM 0 HB2 ASN A 30 3.148 13.830 -9.099 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.119 13.620 -10.502 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.951 16.966 -10.614 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.733 15.311 -11.191 1.00 0.00 H new ATOM 367 N SER A 31 -1.270 13.743 -8.681 1.00 0.00 N ATOM 368 CA SER A 31 -2.608 13.757 -9.259 1.00 0.00 C ATOM 369 C SER A 31 -3.582 14.506 -8.356 1.00 0.00 C ATOM 370 O SER A 31 -3.177 15.142 -7.382 1.00 0.00 O ATOM 371 CB SER A 31 -3.102 12.325 -9.484 1.00 0.00 C ATOM 372 OG SER A 31 -3.328 11.664 -8.251 1.00 0.00 O ATOM 0 H SER A 31 -1.215 14.129 -7.738 1.00 0.00 H new ATOM 0 HA SER A 31 -2.559 14.273 -10.218 1.00 0.00 H new ATOM 0 HB2 SER A 31 -4.024 12.342 -10.065 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.367 11.771 -10.068 1.00 0.00 H new ATOM 0 HG SER A 31 -3.644 10.752 -8.422 1.00 0.00 H new ATOM 378 N GLU A 32 -4.868 14.428 -8.684 1.00 0.00 N ATOM 379 CA GLU A 32 -5.898 15.100 -7.900 1.00 0.00 C ATOM 380 C GLU A 32 -5.887 14.610 -6.456 1.00 0.00 C ATOM 381 O GLU A 32 -5.050 13.791 -6.074 1.00 0.00 O ATOM 382 CB GLU A 32 -7.276 14.864 -8.522 1.00 0.00 C ATOM 383 CG GLU A 32 -7.710 13.407 -8.506 1.00 0.00 C ATOM 384 CD GLU A 32 -7.516 12.727 -9.848 1.00 0.00 C ATOM 385 OE1 GLU A 32 -7.795 13.368 -10.883 1.00 0.00 O ATOM 386 OE2 GLU A 32 -7.086 11.555 -9.862 1.00 0.00 O ATOM 0 H GLU A 32 -5.221 13.907 -9.486 1.00 0.00 H new ATOM 0 HA GLU A 32 -5.684 16.169 -7.903 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -8.014 15.460 -7.986 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -7.266 15.220 -9.552 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -7.142 12.871 -7.745 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -8.760 13.347 -8.221 1.00 0.00 H new ATOM 393 N LYS A 33 -6.820 15.114 -5.657 1.00 0.00 N ATOM 394 CA LYS A 33 -6.916 14.727 -4.254 1.00 0.00 C ATOM 395 C LYS A 33 -7.348 13.270 -4.121 1.00 0.00 C ATOM 396 O LYS A 33 -8.491 12.981 -3.765 1.00 0.00 O ATOM 397 CB LYS A 33 -7.902 15.635 -3.516 1.00 0.00 C ATOM 398 CG LYS A 33 -9.219 15.829 -4.252 1.00 0.00 C ATOM 399 CD LYS A 33 -9.429 17.282 -4.651 1.00 0.00 C ATOM 400 CE LYS A 33 -10.303 18.018 -3.648 1.00 0.00 C ATOM 401 NZ LYS A 33 -9.660 19.271 -3.166 1.00 0.00 N ATOM 0 H LYS A 33 -7.521 15.792 -5.956 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.929 14.837 -3.805 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -8.104 15.213 -2.531 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.438 16.608 -3.357 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.235 15.201 -5.143 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -10.043 15.503 -3.617 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.463 17.782 -4.728 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.891 17.326 -5.637 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -11.262 18.256 -4.108 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -10.509 17.366 -2.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.288 19.743 -2.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.757 19.042 -2.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.486 19.904 -3.972 1.00 0.00 H new ATOM 415 N SER A 34 -6.427 12.355 -4.408 1.00 0.00 N ATOM 416 CA SER A 34 -6.713 10.926 -4.319 1.00 0.00 C ATOM 417 C SER A 34 -7.211 10.559 -2.925 1.00 0.00 C ATOM 418 O SER A 34 -6.658 11.004 -1.919 1.00 0.00 O ATOM 419 CB SER A 34 -5.462 10.113 -4.657 1.00 0.00 C ATOM 420 OG SER A 34 -4.283 10.829 -4.334 1.00 0.00 O ATOM 0 H SER A 34 -5.477 12.577 -4.704 1.00 0.00 H new ATOM 0 HA SER A 34 -7.496 10.690 -5.040 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.479 9.170 -4.110 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.461 9.866 -5.719 1.00 0.00 H new ATOM 0 HG SER A 34 -3.582 10.200 -4.064 1.00 0.00 H new ATOM 426 N ASP A 35 -8.262 9.747 -2.873 1.00 0.00 N ATOM 427 CA ASP A 35 -8.838 9.325 -1.601 1.00 0.00 C ATOM 428 C ASP A 35 -8.578 7.842 -1.332 1.00 0.00 C ATOM 429 O ASP A 35 -8.928 7.331 -0.269 1.00 0.00 O ATOM 430 CB ASP A 35 -10.345 9.600 -1.588 1.00 0.00 C ATOM 431 CG ASP A 35 -10.703 10.814 -0.754 1.00 0.00 C ATOM 432 OD1 ASP A 35 -9.893 11.763 -0.708 1.00 0.00 O ATOM 433 OD2 ASP A 35 -11.793 10.815 -0.145 1.00 0.00 O ATOM 0 H ASP A 35 -8.732 9.369 -3.696 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.357 9.901 -0.811 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.693 9.749 -2.610 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -10.868 8.727 -1.197 1.00 0.00 H new ATOM 438 N PHE A 36 -7.977 7.151 -2.298 1.00 0.00 N ATOM 439 CA PHE A 36 -7.696 5.728 -2.144 1.00 0.00 C ATOM 440 C PHE A 36 -6.250 5.462 -1.770 1.00 0.00 C ATOM 441 O PHE A 36 -5.918 4.368 -1.321 1.00 0.00 O ATOM 442 CB PHE A 36 -8.078 4.966 -3.417 1.00 0.00 C ATOM 443 CG PHE A 36 -6.997 4.885 -4.462 1.00 0.00 C ATOM 444 CD1 PHE A 36 -6.122 5.939 -4.674 1.00 0.00 C ATOM 445 CD2 PHE A 36 -6.861 3.741 -5.231 1.00 0.00 C ATOM 446 CE1 PHE A 36 -5.131 5.850 -5.633 1.00 0.00 C ATOM 447 CE2 PHE A 36 -5.874 3.646 -6.190 1.00 0.00 C ATOM 448 CZ PHE A 36 -5.008 4.702 -6.391 1.00 0.00 C ATOM 0 H PHE A 36 -7.678 7.550 -3.188 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.308 5.365 -1.318 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.372 3.953 -3.141 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.953 5.443 -3.858 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.216 6.839 -4.084 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.537 2.912 -5.078 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.454 6.677 -5.789 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.779 2.748 -6.782 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.234 4.631 -7.141 1.00 0.00 H new ATOM 458 N CYS A 37 -5.392 6.460 -1.915 1.00 0.00 N ATOM 459 CA CYS A 37 -3.996 6.285 -1.548 1.00 0.00 C ATOM 460 C CYS A 37 -3.868 5.914 -0.073 1.00 0.00 C ATOM 461 O CYS A 37 -2.765 5.673 0.420 1.00 0.00 O ATOM 462 CB CYS A 37 -3.191 7.547 -1.856 1.00 0.00 C ATOM 463 SG CYS A 37 -2.697 7.706 -3.604 1.00 0.00 S ATOM 0 H CYS A 37 -5.631 7.383 -2.277 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.590 5.468 -2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.781 8.419 -1.576 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.296 7.555 -1.234 1.00 0.00 H new ATOM 468 N GLN A 38 -5.002 5.838 0.623 1.00 0.00 N ATOM 469 CA GLN A 38 -5.008 5.463 2.021 1.00 0.00 C ATOM 470 C GLN A 38 -5.220 3.963 2.150 1.00 0.00 C ATOM 471 O GLN A 38 -5.051 3.388 3.226 1.00 0.00 O ATOM 472 CB GLN A 38 -6.105 6.217 2.778 1.00 0.00 C ATOM 473 CG GLN A 38 -6.702 7.380 2.002 1.00 0.00 C ATOM 474 CD GLN A 38 -7.688 8.189 2.823 1.00 0.00 C ATOM 475 OE1 GLN A 38 -8.580 7.636 3.465 1.00 0.00 O ATOM 476 NE2 GLN A 38 -7.529 9.508 2.805 1.00 0.00 N ATOM 0 H GLN A 38 -5.924 6.033 0.234 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.045 5.729 2.458 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -6.901 5.518 3.035 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.694 6.592 3.716 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -5.899 8.033 1.660 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.203 6.998 1.113 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -6.775 9.923 2.258 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -8.161 10.105 3.338 1.00 0.00 H new ATOM 485 N ASN A 39 -5.572 3.330 1.035 1.00 0.00 N ATOM 486 CA ASN A 39 -5.785 1.891 1.017 1.00 0.00 C ATOM 487 C ASN A 39 -4.444 1.186 0.917 1.00 0.00 C ATOM 488 O ASN A 39 -4.183 0.201 1.608 1.00 0.00 O ATOM 489 CB ASN A 39 -6.688 1.497 -0.151 1.00 0.00 C ATOM 490 CG ASN A 39 -6.973 0.008 -0.184 1.00 0.00 C ATOM 491 OD1 ASN A 39 -6.345 -0.740 -0.933 1.00 0.00 O ATOM 492 ND2 ASN A 39 -7.926 -0.430 0.630 1.00 0.00 N ATOM 0 H ASN A 39 -5.715 3.791 0.136 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.280 1.590 1.940 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.629 2.043 -0.080 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.217 1.795 -1.088 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -8.163 -1.422 0.651 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -8.421 0.225 1.234 1.00 0.00 H new ATOM 499 N CYS A 40 -3.598 1.729 0.058 1.00 0.00 N ATOM 500 CA CYS A 40 -2.253 1.212 -0.162 1.00 0.00 C ATOM 501 C CYS A 40 -1.577 0.819 1.158 1.00 0.00 C ATOM 502 O CYS A 40 -1.173 -0.331 1.331 1.00 0.00 O ATOM 503 CB CYS A 40 -1.426 2.268 -0.901 1.00 0.00 C ATOM 504 SG CYS A 40 0.362 1.934 -0.980 1.00 0.00 S ATOM 0 H CYS A 40 -3.824 2.545 -0.511 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.319 0.309 -0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.808 2.360 -1.918 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.579 3.232 -0.415 1.00 0.00 H new ATOM 509 N PRO A 41 -1.443 1.764 2.107 1.00 0.00 N ATOM 510 CA PRO A 41 -0.813 1.489 3.403 1.00 0.00 C ATOM 511 C PRO A 41 -1.649 0.549 4.267 1.00 0.00 C ATOM 512 O PRO A 41 -1.137 -0.428 4.814 1.00 0.00 O ATOM 513 CB PRO A 41 -0.717 2.870 4.057 1.00 0.00 C ATOM 514 CG PRO A 41 -1.792 3.672 3.411 1.00 0.00 C ATOM 515 CD PRO A 41 -1.892 3.165 1.999 1.00 0.00 C ATOM 0 HA PRO A 41 0.149 0.991 3.287 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.863 2.808 5.135 1.00 0.00 H new ATOM 0 HB3 PRO A 41 0.263 3.318 3.894 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.739 3.552 3.937 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.551 4.735 3.428 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.911 3.232 1.619 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -1.260 3.738 1.320 1.00 0.00 H new