USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=9 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= -1.3 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.255 X(o=-0.26,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 180:sc= -1.06 USER MOD Single : A 23 MET CE :methyl -178:sc= -1.12 (180deg=-1.16) USER MOD Single : A 26 SER OG : rot 81:sc= 0.747 USER MOD Single : A 29 LYS NZ :NH3+ -162:sc= -0.0151 (180deg=-0.171) 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+ -142:sc= -0.402 (180deg=-1.24) USER MOD Single : A 34 SER OG : rot -127:sc= 0.066 USER MOD Single : A 38 GLN : amide:sc= -1.76 K(o=-1.8,f=-7.2!) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=-0.0053) USER MOD ----------------------------------------------------------------- ATOM 92 N GLY A 12 0.841 -1.945 -2.240 1.00 0.00 N ATOM 93 CA GLY A 12 1.103 -0.988 -3.303 1.00 0.00 C ATOM 94 C GLY A 12 -0.138 -0.632 -4.099 1.00 0.00 C ATOM 95 O GLY A 12 -0.041 -0.217 -5.252 1.00 0.00 O ATOM 0 HA2 GLY A 12 1.524 -0.080 -2.871 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.855 -1.399 -3.977 1.00 0.00 H new ATOM 99 N ARG A 13 -1.305 -0.827 -3.494 1.00 0.00 N ATOM 100 CA ARG A 13 -2.569 -0.559 -4.152 1.00 0.00 C ATOM 101 C ARG A 13 -3.675 -0.285 -3.142 1.00 0.00 C ATOM 102 O ARG A 13 -3.458 -0.349 -1.934 1.00 0.00 O ATOM 103 CB ARG A 13 -2.923 -1.777 -4.962 1.00 0.00 C ATOM 104 CG ARG A 13 -3.270 -2.954 -4.088 1.00 0.00 C ATOM 105 CD ARG A 13 -4.278 -3.871 -4.755 1.00 0.00 C ATOM 106 NE ARG A 13 -3.845 -4.288 -6.090 1.00 0.00 N ATOM 107 CZ ARG A 13 -4.271 -3.731 -7.223 1.00 0.00 C ATOM 108 NH1 ARG A 13 -5.135 -2.723 -7.199 1.00 0.00 N ATOM 109 NH2 ARG A 13 -3.826 -4.184 -8.387 1.00 0.00 N ATOM 0 H ARG A 13 -1.396 -1.173 -2.539 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.471 0.326 -4.781 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.767 -1.547 -5.613 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.085 -2.039 -5.608 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.365 -3.515 -3.857 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.674 -2.597 -3.141 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.433 -4.753 -4.133 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.238 -3.361 -4.829 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.174 -5.054 -6.157 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.479 -2.368 -6.307 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.454 -2.304 -8.072 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.160 -4.956 -8.413 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.150 -3.760 -9.257 1.00 0.00 H new ATOM 123 N ALA A 14 -4.870 -0.006 -3.646 1.00 0.00 N ATOM 124 CA ALA A 14 -6.001 0.252 -2.772 1.00 0.00 C ATOM 125 C ALA A 14 -7.314 0.321 -3.541 1.00 0.00 C ATOM 126 O ALA A 14 -7.341 0.173 -4.763 1.00 0.00 O ATOM 127 CB ALA A 14 -5.768 1.536 -2.004 1.00 0.00 C ATOM 0 H ALA A 14 -5.078 0.047 -4.643 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.083 -0.581 -2.074 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.618 1.727 -1.349 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.862 1.442 -1.405 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.656 2.364 -2.704 1.00 0.00 H new ATOM 133 N TYR A 15 -8.403 0.551 -2.811 1.00 0.00 N ATOM 134 CA TYR A 15 -9.729 0.648 -3.412 1.00 0.00 C ATOM 135 C TYR A 15 -10.360 2.002 -3.107 1.00 0.00 C ATOM 136 O TYR A 15 -10.513 2.377 -1.944 1.00 0.00 O ATOM 137 CB TYR A 15 -10.634 -0.472 -2.897 1.00 0.00 C ATOM 138 CG TYR A 15 -11.998 -0.496 -3.549 1.00 0.00 C ATOM 139 CD1 TYR A 15 -12.947 0.476 -3.256 1.00 0.00 C ATOM 140 CD2 TYR A 15 -12.337 -1.490 -4.458 1.00 0.00 C ATOM 141 CE1 TYR A 15 -14.194 0.458 -3.850 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.583 -1.515 -5.056 1.00 0.00 C ATOM 143 CZ TYR A 15 -14.508 -0.539 -4.749 1.00 0.00 C ATOM 144 OH TYR A 15 -15.748 -0.560 -5.344 1.00 0.00 O ATOM 0 H TYR A 15 -8.392 0.674 -1.798 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.619 0.546 -4.492 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -10.143 -1.431 -3.065 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -10.757 -0.362 -1.820 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -12.706 1.259 -2.552 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -11.615 -2.256 -4.702 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -14.920 1.221 -3.611 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -13.831 -2.295 -5.760 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.806 -1.327 -5.951 1.00 0.00 H new ATOM 154 N SER A 16 -10.719 2.734 -4.155 1.00 0.00 N ATOM 155 CA SER A 16 -11.327 4.049 -3.993 1.00 0.00 C ATOM 156 C SER A 16 -12.846 3.963 -4.051 1.00 0.00 C ATOM 157 O SER A 16 -13.420 3.603 -5.079 1.00 0.00 O ATOM 158 CB SER A 16 -10.816 5.012 -5.071 1.00 0.00 C ATOM 159 OG SER A 16 -11.401 6.295 -4.928 1.00 0.00 O ATOM 0 H SER A 16 -10.600 2.440 -5.124 1.00 0.00 H new ATOM 0 HA SER A 16 -11.042 4.429 -3.012 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.731 5.094 -5.005 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.046 4.612 -6.059 1.00 0.00 H new ATOM 0 HG SER A 16 -11.058 6.891 -5.626 1.00 0.00 H new ATOM 165 N GLN A 17 -13.493 4.302 -2.941 1.00 0.00 N ATOM 166 CA GLN A 17 -14.947 4.270 -2.869 1.00 0.00 C ATOM 167 C GLN A 17 -15.554 5.268 -3.845 1.00 0.00 C ATOM 168 O GLN A 17 -16.664 5.072 -4.342 1.00 0.00 O ATOM 169 CB GLN A 17 -15.420 4.573 -1.446 1.00 0.00 C ATOM 170 CG GLN A 17 -15.235 3.412 -0.483 1.00 0.00 C ATOM 171 CD GLN A 17 -16.491 2.575 -0.332 1.00 0.00 C ATOM 172 OE1 GLN A 17 -17.159 2.618 0.701 1.00 0.00 O ATOM 173 NE2 GLN A 17 -16.816 1.805 -1.362 1.00 0.00 N ATOM 0 H GLN A 17 -13.033 4.601 -2.081 1.00 0.00 H new ATOM 0 HA GLN A 17 -15.279 3.269 -3.143 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -14.876 5.438 -1.068 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -16.475 4.847 -1.473 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -14.421 2.779 -0.835 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -14.940 3.797 0.493 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -16.233 1.800 -2.199 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -17.649 1.217 -1.317 1.00 0.00 H new ATOM 182 N ASP A 18 -14.816 6.334 -4.120 1.00 0.00 N ATOM 183 CA ASP A 18 -15.275 7.364 -5.042 1.00 0.00 C ATOM 184 C ASP A 18 -15.503 6.777 -6.432 1.00 0.00 C ATOM 185 O ASP A 18 -16.554 6.981 -7.039 1.00 0.00 O ATOM 186 CB ASP A 18 -14.258 8.505 -5.114 1.00 0.00 C ATOM 187 CG ASP A 18 -14.912 9.869 -5.015 1.00 0.00 C ATOM 188 OD1 ASP A 18 -15.976 9.972 -4.370 1.00 0.00 O ATOM 189 OD2 ASP A 18 -14.358 10.836 -5.581 1.00 0.00 O ATOM 0 H ASP A 18 -13.895 6.509 -3.717 1.00 0.00 H new ATOM 0 HA ASP A 18 -16.221 7.758 -4.672 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -13.533 8.393 -4.308 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -13.706 8.437 -6.051 1.00 0.00 H new ATOM 194 N LEU A 19 -14.509 6.048 -6.929 1.00 0.00 N ATOM 195 CA LEU A 19 -14.594 5.429 -8.243 1.00 0.00 C ATOM 196 C LEU A 19 -15.326 4.094 -8.174 1.00 0.00 C ATOM 197 O LEU A 19 -15.927 3.650 -9.151 1.00 0.00 O ATOM 198 CB LEU A 19 -13.194 5.229 -8.826 1.00 0.00 C ATOM 199 CG LEU A 19 -12.218 6.379 -8.572 1.00 0.00 C ATOM 200 CD1 LEU A 19 -10.859 6.071 -9.179 1.00 0.00 C ATOM 201 CD2 LEU A 19 -12.772 7.679 -9.133 1.00 0.00 C ATOM 0 H LEU A 19 -13.633 5.872 -6.438 1.00 0.00 H new ATOM 0 HA LEU A 19 -15.160 6.096 -8.894 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -12.771 4.315 -8.410 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.283 5.079 -9.902 1.00 0.00 H new ATOM 0 HG LEU A 19 -12.093 6.494 -7.495 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -10.179 6.901 -8.988 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.458 5.162 -8.731 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.965 5.929 -10.255 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.065 8.487 -8.944 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -12.926 7.575 -10.207 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -13.722 7.908 -8.651 1.00 0.00 H new ATOM 213 N GLY A 20 -15.268 3.459 -7.010 1.00 0.00 N ATOM 214 CA GLY A 20 -15.927 2.180 -6.827 1.00 0.00 C ATOM 215 C GLY A 20 -15.191 1.040 -7.505 1.00 0.00 C ATOM 216 O GLY A 20 -15.771 0.314 -8.313 1.00 0.00 O ATOM 0 H GLY A 20 -14.775 3.808 -6.188 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -16.012 1.969 -5.761 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -16.941 2.239 -7.222 1.00 0.00 H new ATOM 220 N LYS A 21 -13.913 0.880 -7.174 1.00 0.00 N ATOM 221 CA LYS A 21 -13.102 -0.183 -7.758 1.00 0.00 C ATOM 222 C LYS A 21 -11.694 -0.180 -7.171 1.00 0.00 C ATOM 223 O LYS A 21 -11.216 0.844 -6.684 1.00 0.00 O ATOM 224 CB LYS A 21 -13.034 -0.028 -9.279 1.00 0.00 C ATOM 225 CG LYS A 21 -12.678 1.378 -9.730 1.00 0.00 C ATOM 226 CD LYS A 21 -11.828 1.360 -10.992 1.00 0.00 C ATOM 227 CE LYS A 21 -11.394 2.761 -11.389 1.00 0.00 C ATOM 228 NZ LYS A 21 -10.477 2.746 -12.563 1.00 0.00 N ATOM 0 H LYS A 21 -13.418 1.471 -6.506 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.574 -1.136 -7.519 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.296 -0.726 -9.675 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.997 -0.306 -9.708 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.591 1.945 -9.913 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.138 1.891 -8.934 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.948 0.737 -10.831 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.394 0.908 -11.807 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.273 3.361 -11.623 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.896 3.240 -10.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.204 3.720 -12.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.626 2.195 -12.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -10.960 2.312 -13.375 1.00 0.00 H new ATOM 242 N CYS A 22 -11.032 -1.333 -7.223 1.00 0.00 N ATOM 243 CA CYS A 22 -9.677 -1.461 -6.698 1.00 0.00 C ATOM 244 C CYS A 22 -8.647 -1.097 -7.760 1.00 0.00 C ATOM 245 O CYS A 22 -8.756 -1.510 -8.915 1.00 0.00 O ATOM 246 CB CYS A 22 -9.425 -2.886 -6.201 1.00 0.00 C ATOM 247 SG CYS A 22 -8.620 -2.977 -4.567 1.00 0.00 S ATOM 0 H CYS A 22 -11.412 -2.191 -7.623 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.576 -0.770 -5.861 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -10.376 -3.416 -6.155 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -8.804 -3.408 -6.929 1.00 0.00 H new ATOM 0 HG CYS A 22 -8.452 -4.223 -4.235 1.00 0.00 H new ATOM 252 N MET A 23 -7.649 -0.320 -7.362 1.00 0.00 N ATOM 253 CA MET A 23 -6.600 0.107 -8.265 1.00 0.00 C ATOM 254 C MET A 23 -5.268 0.170 -7.511 1.00 0.00 C ATOM 255 O MET A 23 -5.247 0.143 -6.280 1.00 0.00 O ATOM 256 CB MET A 23 -6.992 1.464 -8.872 1.00 0.00 C ATOM 257 CG MET A 23 -5.876 2.485 -8.925 1.00 0.00 C ATOM 258 SD MET A 23 -4.982 2.467 -10.490 1.00 0.00 S ATOM 259 CE MET A 23 -5.819 3.780 -11.373 1.00 0.00 C ATOM 0 H MET A 23 -7.548 0.028 -6.409 1.00 0.00 H new ATOM 0 HA MET A 23 -6.476 -0.605 -9.081 1.00 0.00 H new ATOM 0 HB2 MET A 23 -7.362 1.299 -9.884 1.00 0.00 H new ATOM 0 HB3 MET A 23 -7.817 1.879 -8.294 1.00 0.00 H new ATOM 0 HG2 MET A 23 -6.292 3.479 -8.761 1.00 0.00 H new ATOM 0 HG3 MET A 23 -5.177 2.294 -8.111 1.00 0.00 H new ATOM 0 HE1 MET A 23 -5.402 3.868 -12.376 1.00 0.00 H new ATOM 0 HE2 MET A 23 -6.883 3.552 -11.441 1.00 0.00 H new ATOM 0 HE3 MET A 23 -5.683 4.721 -10.840 1.00 0.00 H new ATOM 269 N GLU A 24 -4.161 0.245 -8.244 1.00 0.00 N ATOM 270 CA GLU A 24 -2.844 0.300 -7.626 1.00 0.00 C ATOM 271 C GLU A 24 -2.631 1.606 -6.877 1.00 0.00 C ATOM 272 O GLU A 24 -3.324 2.594 -7.104 1.00 0.00 O ATOM 273 CB GLU A 24 -1.744 0.138 -8.673 1.00 0.00 C ATOM 274 CG GLU A 24 -1.656 1.307 -9.629 1.00 0.00 C ATOM 275 CD GLU A 24 -0.502 1.182 -10.604 1.00 0.00 C ATOM 276 OE1 GLU A 24 -0.531 0.258 -11.443 1.00 0.00 O ATOM 277 OE2 GLU A 24 0.431 2.009 -10.528 1.00 0.00 O ATOM 0 H GLU A 24 -4.151 0.269 -9.264 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.793 -0.524 -6.914 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.786 0.017 -8.168 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.923 -0.775 -9.241 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.590 1.386 -10.186 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.546 2.229 -9.059 1.00 0.00 H new ATOM 284 N CYS A 25 -1.655 1.593 -5.986 1.00 0.00 N ATOM 285 CA CYS A 25 -1.324 2.771 -5.191 1.00 0.00 C ATOM 286 C CYS A 25 -0.210 3.567 -5.848 1.00 0.00 C ATOM 287 O CYS A 25 -0.160 4.793 -5.738 1.00 0.00 O ATOM 288 CB CYS A 25 -0.920 2.369 -3.771 1.00 0.00 C ATOM 289 SG CYS A 25 -0.942 3.745 -2.574 1.00 0.00 S ATOM 0 H CYS A 25 -1.074 0.778 -5.792 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.212 3.400 -5.134 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.593 1.586 -3.421 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.082 1.940 -3.797 1.00 0.00 H new ATOM 294 N SER A 26 0.675 2.869 -6.547 1.00 0.00 N ATOM 295 CA SER A 26 1.776 3.522 -7.238 1.00 0.00 C ATOM 296 C SER A 26 1.244 4.493 -8.291 1.00 0.00 C ATOM 297 O SER A 26 1.980 5.345 -8.787 1.00 0.00 O ATOM 298 CB SER A 26 2.685 2.481 -7.894 1.00 0.00 C ATOM 299 OG SER A 26 1.975 1.287 -8.176 1.00 0.00 O ATOM 0 H SER A 26 0.652 1.854 -6.650 1.00 0.00 H new ATOM 0 HA SER A 26 2.357 4.084 -6.507 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.101 2.887 -8.816 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.525 2.261 -7.235 1.00 0.00 H new ATOM 0 HG SER A 26 1.472 1.395 -9.010 1.00 0.00 H new ATOM 305 N VAL A 27 -0.038 4.355 -8.631 1.00 0.00 N ATOM 306 CA VAL A 27 -0.659 5.222 -9.629 1.00 0.00 C ATOM 307 C VAL A 27 -0.633 6.681 -9.198 1.00 0.00 C ATOM 308 O VAL A 27 -0.257 7.566 -9.966 1.00 0.00 O ATOM 309 CB VAL A 27 -2.117 4.791 -9.920 1.00 0.00 C ATOM 310 CG1 VAL A 27 -3.097 5.334 -8.886 1.00 0.00 C ATOM 311 CG2 VAL A 27 -2.528 5.213 -11.323 1.00 0.00 C ATOM 0 H VAL A 27 -0.663 3.655 -8.232 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.073 5.120 -10.542 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.152 3.704 -9.853 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.106 5.005 -9.133 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.826 4.963 -7.898 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.060 6.423 -8.887 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.556 4.902 -11.510 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.455 6.297 -11.413 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.868 4.743 -12.052 1.00 0.00 H new ATOM 321 N CYS A 28 -1.054 6.914 -7.972 1.00 0.00 N ATOM 322 CA CYS A 28 -1.108 8.261 -7.419 1.00 0.00 C ATOM 323 C CYS A 28 0.282 8.776 -7.058 1.00 0.00 C ATOM 324 O CYS A 28 1.258 8.026 -7.065 1.00 0.00 O ATOM 325 CB CYS A 28 -2.025 8.304 -6.192 1.00 0.00 C ATOM 326 SG CYS A 28 -1.308 7.582 -4.679 1.00 0.00 S ATOM 0 H CYS A 28 -1.367 6.185 -7.331 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.517 8.915 -8.189 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.293 9.341 -5.992 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.949 7.776 -6.427 1.00 0.00 H new ATOM 331 N LYS A 29 0.356 10.066 -6.743 1.00 0.00 N ATOM 332 CA LYS A 29 1.616 10.699 -6.374 1.00 0.00 C ATOM 333 C LYS A 29 1.391 11.752 -5.294 1.00 0.00 C ATOM 334 O LYS A 29 0.251 12.076 -4.961 1.00 0.00 O ATOM 335 CB LYS A 29 2.266 11.341 -7.603 1.00 0.00 C ATOM 336 CG LYS A 29 3.768 11.528 -7.471 1.00 0.00 C ATOM 337 CD LYS A 29 4.434 11.679 -8.829 1.00 0.00 C ATOM 338 CE LYS A 29 5.678 12.548 -8.748 1.00 0.00 C ATOM 339 NZ LYS A 29 5.344 13.982 -8.529 1.00 0.00 N ATOM 0 H LYS A 29 -0.447 10.695 -6.736 1.00 0.00 H new ATOM 0 HA LYS A 29 2.283 9.932 -5.980 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.061 10.722 -8.477 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.802 12.311 -7.784 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.974 12.410 -6.864 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.197 10.674 -6.948 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.701 10.695 -9.215 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.728 12.118 -9.534 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.314 12.196 -7.936 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.252 12.446 -9.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.163 14.571 -8.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.533 14.245 -9.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.102 14.133 -7.529 1.00 0.00 H new ATOM 353 N ASN A 30 2.481 12.283 -4.749 1.00 0.00 N ATOM 354 CA ASN A 30 2.397 13.299 -3.705 1.00 0.00 C ATOM 355 C ASN A 30 1.527 14.473 -4.150 1.00 0.00 C ATOM 356 O ASN A 30 0.898 15.138 -3.327 1.00 0.00 O ATOM 357 CB ASN A 30 3.798 13.795 -3.335 1.00 0.00 C ATOM 358 CG ASN A 30 4.202 13.388 -1.932 1.00 0.00 C ATOM 359 OD1 ASN A 30 3.936 14.103 -0.965 1.00 0.00 O ATOM 360 ND2 ASN A 30 4.847 12.233 -1.813 1.00 0.00 N ATOM 0 H ASN A 30 3.432 12.027 -5.013 1.00 0.00 H new ATOM 0 HA ASN A 30 1.935 12.845 -2.828 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.521 13.399 -4.048 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.830 14.881 -3.419 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.143 11.906 -0.893 1.00 0.00 H new ATOM 0 HD22 ASN A 30 5.046 11.673 -2.642 1.00 0.00 H new ATOM 367 N SER A 31 1.496 14.722 -5.456 1.00 0.00 N ATOM 368 CA SER A 31 0.702 15.813 -6.008 1.00 0.00 C ATOM 369 C SER A 31 -0.522 15.276 -6.743 1.00 0.00 C ATOM 370 O SER A 31 -0.507 15.120 -7.963 1.00 0.00 O ATOM 371 CB SER A 31 1.551 16.659 -6.959 1.00 0.00 C ATOM 372 OG SER A 31 2.826 16.929 -6.402 1.00 0.00 O ATOM 0 H SER A 31 2.012 14.182 -6.151 1.00 0.00 H new ATOM 0 HA SER A 31 0.363 16.437 -5.181 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.669 16.137 -7.908 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.038 17.597 -7.173 1.00 0.00 H new ATOM 0 HG SER A 31 3.349 17.469 -7.030 1.00 0.00 H new ATOM 378 N GLU A 32 -1.582 14.995 -5.991 1.00 0.00 N ATOM 379 CA GLU A 32 -2.814 14.474 -6.572 1.00 0.00 C ATOM 380 C GLU A 32 -3.976 14.594 -5.589 1.00 0.00 C ATOM 381 O GLU A 32 -3.850 15.224 -4.538 1.00 0.00 O ATOM 382 CB GLU A 32 -2.628 13.012 -6.985 1.00 0.00 C ATOM 383 CG GLU A 32 -3.344 12.648 -8.275 1.00 0.00 C ATOM 384 CD GLU A 32 -2.444 11.926 -9.259 1.00 0.00 C ATOM 385 OE1 GLU A 32 -1.235 12.239 -9.296 1.00 0.00 O ATOM 386 OE2 GLU A 32 -2.946 11.048 -9.990 1.00 0.00 O ATOM 0 H GLU A 32 -1.612 15.119 -4.979 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.049 15.068 -7.455 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.563 12.808 -7.100 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.991 12.368 -6.184 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.203 12.018 -8.044 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.730 13.555 -8.740 1.00 0.00 H new ATOM 393 N LYS A 33 -5.106 13.988 -5.939 1.00 0.00 N ATOM 394 CA LYS A 33 -6.291 14.027 -5.089 1.00 0.00 C ATOM 395 C LYS A 33 -6.814 12.618 -4.819 1.00 0.00 C ATOM 396 O LYS A 33 -8.022 12.384 -4.816 1.00 0.00 O ATOM 397 CB LYS A 33 -7.385 14.873 -5.743 1.00 0.00 C ATOM 398 CG LYS A 33 -7.903 14.296 -7.050 1.00 0.00 C ATOM 399 CD LYS A 33 -7.152 14.859 -8.246 1.00 0.00 C ATOM 400 CE LYS A 33 -7.331 16.366 -8.358 1.00 0.00 C ATOM 401 NZ LYS A 33 -6.120 17.103 -7.905 1.00 0.00 N ATOM 0 H LYS A 33 -5.226 13.464 -6.806 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.011 14.480 -4.138 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -8.217 14.977 -5.047 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.996 15.875 -5.927 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.803 13.211 -7.035 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.966 14.517 -7.150 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.092 14.623 -8.155 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.508 14.380 -9.158 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -7.551 16.630 -9.393 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.189 16.675 -7.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.407 17.961 -7.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.559 16.495 -7.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.546 17.368 -8.731 1.00 0.00 H new ATOM 415 N SER A 34 -5.894 11.683 -4.595 1.00 0.00 N ATOM 416 CA SER A 34 -6.263 10.298 -4.327 1.00 0.00 C ATOM 417 C SER A 34 -6.822 10.142 -2.916 1.00 0.00 C ATOM 418 O SER A 34 -6.356 10.786 -1.976 1.00 0.00 O ATOM 419 CB SER A 34 -5.052 9.382 -4.510 1.00 0.00 C ATOM 420 OG SER A 34 -5.435 8.130 -5.049 1.00 0.00 O ATOM 0 H SER A 34 -4.889 11.860 -4.594 1.00 0.00 H new ATOM 0 HA SER A 34 -7.039 10.014 -5.038 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.328 9.859 -5.170 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.558 9.232 -3.550 1.00 0.00 H new ATOM 0 HG SER A 34 -5.091 7.410 -4.480 1.00 0.00 H new ATOM 426 N ASP A 35 -7.823 9.279 -2.780 1.00 0.00 N ATOM 427 CA ASP A 35 -8.452 9.028 -1.486 1.00 0.00 C ATOM 428 C ASP A 35 -8.276 7.572 -1.056 1.00 0.00 C ATOM 429 O ASP A 35 -8.508 7.227 0.102 1.00 0.00 O ATOM 430 CB ASP A 35 -9.943 9.369 -1.546 1.00 0.00 C ATOM 431 CG ASP A 35 -10.514 9.707 -0.183 1.00 0.00 C ATOM 432 OD1 ASP A 35 -9.893 10.518 0.536 1.00 0.00 O ATOM 433 OD2 ASP A 35 -11.580 9.158 0.168 1.00 0.00 O ATOM 0 H ASP A 35 -8.218 8.740 -3.551 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.962 9.666 -0.750 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.093 10.213 -2.219 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -10.489 8.525 -1.967 1.00 0.00 H new ATOM 438 N PHE A 36 -7.885 6.717 -1.998 1.00 0.00 N ATOM 439 CA PHE A 36 -7.703 5.297 -1.714 1.00 0.00 C ATOM 440 C PHE A 36 -6.247 4.926 -1.508 1.00 0.00 C ATOM 441 O PHE A 36 -5.953 3.869 -0.958 1.00 0.00 O ATOM 442 CB PHE A 36 -8.311 4.459 -2.844 1.00 0.00 C ATOM 443 CG PHE A 36 -7.413 4.293 -4.044 1.00 0.00 C ATOM 444 CD1 PHE A 36 -6.541 5.301 -4.429 1.00 0.00 C ATOM 445 CD2 PHE A 36 -7.432 3.119 -4.776 1.00 0.00 C ATOM 446 CE1 PHE A 36 -5.709 5.140 -5.516 1.00 0.00 C ATOM 447 CE2 PHE A 36 -6.604 2.953 -5.868 1.00 0.00 C ATOM 448 CZ PHE A 36 -5.740 3.966 -6.236 1.00 0.00 C ATOM 0 H PHE A 36 -7.689 6.983 -2.963 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.219 5.084 -0.778 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.563 3.473 -2.454 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -9.244 4.924 -3.164 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.514 6.224 -3.869 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -8.103 2.323 -4.489 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.034 5.933 -5.803 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.632 2.033 -6.433 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.089 3.838 -7.088 1.00 0.00 H new ATOM 458 N CYS A 37 -5.333 5.789 -1.917 1.00 0.00 N ATOM 459 CA CYS A 37 -3.923 5.499 -1.731 1.00 0.00 C ATOM 460 C CYS A 37 -3.585 5.392 -0.251 1.00 0.00 C ATOM 461 O CYS A 37 -2.435 5.152 0.118 1.00 0.00 O ATOM 462 CB CYS A 37 -3.058 6.556 -2.410 1.00 0.00 C ATOM 463 SG CYS A 37 -2.656 6.163 -4.144 1.00 0.00 S ATOM 0 H CYS A 37 -5.536 6.679 -2.371 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.710 4.537 -2.198 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.575 7.515 -2.374 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.131 6.672 -1.848 1.00 0.00 H new ATOM 468 N GLN A 38 -4.601 5.533 0.595 1.00 0.00 N ATOM 469 CA GLN A 38 -4.414 5.411 2.025 1.00 0.00 C ATOM 470 C GLN A 38 -4.617 3.963 2.438 1.00 0.00 C ATOM 471 O GLN A 38 -4.221 3.553 3.529 1.00 0.00 O ATOM 472 CB GLN A 38 -5.386 6.318 2.785 1.00 0.00 C ATOM 473 CG GLN A 38 -6.024 7.400 1.929 1.00 0.00 C ATOM 474 CD GLN A 38 -5.006 8.367 1.354 1.00 0.00 C ATOM 475 OE1 GLN A 38 -4.393 8.098 0.321 1.00 0.00 O ATOM 476 NE2 GLN A 38 -4.822 9.499 2.023 1.00 0.00 N ATOM 0 H GLN A 38 -5.560 5.732 0.309 1.00 0.00 H new ATOM 0 HA GLN A 38 -3.400 5.723 2.274 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -6.174 5.704 3.221 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -4.855 6.790 3.612 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -6.577 6.934 1.114 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -6.747 7.953 2.529 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.353 9.680 2.875 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.150 10.188 1.685 1.00 0.00 H new ATOM 485 N ASN A 39 -5.224 3.186 1.544 1.00 0.00 N ATOM 486 CA ASN A 39 -5.462 1.775 1.811 1.00 0.00 C ATOM 487 C ASN A 39 -4.162 1.000 1.663 1.00 0.00 C ATOM 488 O ASN A 39 -3.838 0.137 2.479 1.00 0.00 O ATOM 489 CB ASN A 39 -6.534 1.220 0.871 1.00 0.00 C ATOM 490 CG ASN A 39 -7.661 0.538 1.619 1.00 0.00 C ATOM 491 OD1 ASN A 39 -8.386 1.172 2.387 1.00 0.00 O ATOM 492 ND2 ASN A 39 -7.815 -0.762 1.400 1.00 0.00 N ATOM 0 H ASN A 39 -5.557 3.509 0.636 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.825 1.664 2.833 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.941 2.032 0.268 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.077 0.510 0.182 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -8.557 -1.275 1.876 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -7.192 -1.248 0.755 1.00 0.00 H new ATOM 499 N CYS A 40 -3.413 1.338 0.625 1.00 0.00 N ATOM 500 CA CYS A 40 -2.130 0.705 0.361 1.00 0.00 C ATOM 501 C CYS A 40 -1.174 0.939 1.533 1.00 0.00 C ATOM 502 O CYS A 40 -1.334 1.898 2.289 1.00 0.00 O ATOM 503 CB CYS A 40 -1.530 1.254 -0.943 1.00 0.00 C ATOM 504 SG CYS A 40 -0.648 2.842 -0.778 1.00 0.00 S ATOM 0 H CYS A 40 -3.674 2.053 -0.054 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.281 -0.369 0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.841 0.513 -1.348 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.332 1.375 -1.671 1.00 0.00 H new ATOM 509 N PRO A 41 -0.164 0.072 1.701 1.00 0.00 N ATOM 510 CA PRO A 41 0.815 0.199 2.785 1.00 0.00 C ATOM 511 C PRO A 41 1.488 1.567 2.798 1.00 0.00 C ATOM 512 O PRO A 41 1.105 2.465 2.046 1.00 0.00 O ATOM 513 CB PRO A 41 1.843 -0.902 2.486 1.00 0.00 C ATOM 514 CG PRO A 41 1.581 -1.312 1.076 1.00 0.00 C ATOM 515 CD PRO A 41 0.114 -1.093 0.853 1.00 0.00 C ATOM 0 HA PRO A 41 0.346 0.100 3.764 1.00 0.00 H new ATOM 0 HB2 PRO A 41 2.861 -0.532 2.605 1.00 0.00 H new ATOM 0 HB3 PRO A 41 1.727 -1.744 3.168 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.175 -0.720 0.380 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.849 -2.356 0.916 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -0.112 -0.896 -0.195 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -0.476 -1.961 1.149 1.00 0.00 H new