USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 216 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 29 ASN :FLIP amide:sc= -0.102 X(o=-0.55,f=-0.16) USER MOD Set 1.2: A 31 MET CE :methyl -134:sc= -0.0548 (180deg=-0.358) USER MOD Set 1.3: A 39 HIS :FLIP no HD1:sc= 0 F(o=-1.3,f=-0.16) USER MOD Set 2.1: A 16 CYS SG : rot -114:sc= 1.5 USER MOD Set 2.2: A 18 THR OG1 : rot -156:sc= 1.48 USER MOD Set 2.3: A 20 CYS SG : rot -106:sc= 0.0606 USER MOD Set 2.4: A 32 CYS SG : rot -127:sc= 0.972 USER MOD Set 2.5: A 35 CYS SG : rot 94:sc= 0.95 USER MOD Single : A 14 MET CE :methyl 172:sc= 0 (180deg=-0.131) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -2.02 K(o=-2,f=-2.9!) USER MOD Single : A 28 THR OG1 : rot -11:sc= -0.489 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00163) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 GLN : amide:sc= -0.0511 X(o=-0.051,f=-0.081) USER MOD ----------------------------------------------------------------- ATOM 174 N MET A 14 -17.885 -0.946 2.635 1.00 0.00 N ATOM 175 CA MET A 14 -16.521 -0.656 3.068 1.00 0.00 C ATOM 176 C MET A 14 -16.056 0.661 2.449 1.00 0.00 C ATOM 177 O MET A 14 -15.411 0.675 1.396 1.00 0.00 O ATOM 178 CB MET A 14 -15.582 -1.800 2.675 1.00 0.00 C ATOM 179 CG MET A 14 -15.848 -2.999 3.586 1.00 0.00 C ATOM 180 SD MET A 14 -15.096 -2.705 5.205 1.00 0.00 S ATOM 181 CE MET A 14 -13.623 -3.725 4.964 1.00 0.00 C ATOM 0 HA MET A 14 -16.502 -0.561 4.154 1.00 0.00 H new ATOM 0 HB2 MET A 14 -15.741 -2.077 1.633 1.00 0.00 H new ATOM 0 HB3 MET A 14 -14.543 -1.482 2.765 1.00 0.00 H new ATOM 0 HG2 MET A 14 -16.921 -3.156 3.695 1.00 0.00 H new ATOM 0 HG3 MET A 14 -15.437 -3.905 3.141 1.00 0.00 H new ATOM 0 HE1 MET A 14 -12.937 -3.577 5.798 1.00 0.00 H new ATOM 0 HE2 MET A 14 -13.912 -4.775 4.914 1.00 0.00 H new ATOM 0 HE3 MET A 14 -13.131 -3.439 4.034 1.00 0.00 H new ATOM 191 N LEU A 15 -16.414 1.766 3.102 1.00 0.00 N ATOM 192 CA LEU A 15 -16.060 3.092 2.609 1.00 0.00 C ATOM 193 C LEU A 15 -14.606 3.428 2.954 1.00 0.00 C ATOM 194 O LEU A 15 -14.088 3.015 3.992 1.00 0.00 O ATOM 195 CB LEU A 15 -17.030 4.134 3.208 1.00 0.00 C ATOM 196 CG LEU A 15 -17.942 4.720 2.113 1.00 0.00 C ATOM 197 CD1 LEU A 15 -18.869 3.631 1.558 1.00 0.00 C ATOM 198 CD2 LEU A 15 -18.794 5.837 2.713 1.00 0.00 C ATOM 0 H LEU A 15 -16.948 1.767 3.971 1.00 0.00 H new ATOM 0 HA LEU A 15 -16.150 3.109 1.523 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -17.638 3.669 3.984 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -16.464 4.935 3.684 1.00 0.00 H new ATOM 0 HG LEU A 15 -17.322 5.111 1.306 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -19.509 4.057 0.785 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -18.270 2.826 1.131 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -19.488 3.235 2.363 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -19.441 6.255 1.942 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -19.405 5.435 3.521 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -18.144 6.620 3.105 1.00 0.00 H new ATOM 210 N CYS A 16 -13.945 4.165 2.049 1.00 0.00 N ATOM 211 CA CYS A 16 -12.531 4.552 2.210 1.00 0.00 C ATOM 212 C CYS A 16 -12.191 5.070 3.618 1.00 0.00 C ATOM 213 O CYS A 16 -12.885 5.925 4.170 1.00 0.00 O ATOM 214 CB CYS A 16 -12.179 5.630 1.178 1.00 0.00 C ATOM 215 SG CYS A 16 -10.381 5.758 1.014 1.00 0.00 S ATOM 0 H CYS A 16 -14.371 4.509 1.188 1.00 0.00 H new ATOM 0 HA CYS A 16 -11.941 3.649 2.055 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -12.625 5.383 0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -12.595 6.590 1.485 1.00 0.00 H new ATOM 0 HG CYS A 16 -9.989 6.923 1.436 1.00 0.00 H new ATOM 220 N SER A 17 -11.104 4.530 4.173 1.00 0.00 N ATOM 221 CA SER A 17 -10.642 4.909 5.511 1.00 0.00 C ATOM 222 C SER A 17 -10.248 6.391 5.591 1.00 0.00 C ATOM 223 O SER A 17 -10.254 6.971 6.679 1.00 0.00 O ATOM 224 CB SER A 17 -9.430 4.059 5.904 1.00 0.00 C ATOM 225 OG SER A 17 -9.754 2.683 5.776 1.00 0.00 O ATOM 0 H SER A 17 -10.525 3.826 3.715 1.00 0.00 H new ATOM 0 HA SER A 17 -11.472 4.737 6.196 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.579 4.304 5.268 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.135 4.280 6.930 1.00 0.00 H new ATOM 0 HG SER A 17 -8.978 2.140 6.026 1.00 0.00 H new ATOM 231 N THR A 18 -9.877 6.989 4.454 1.00 0.00 N ATOM 232 CA THR A 18 -9.451 8.399 4.437 1.00 0.00 C ATOM 233 C THR A 18 -10.631 9.381 4.421 1.00 0.00 C ATOM 234 O THR A 18 -10.426 10.581 4.615 1.00 0.00 O ATOM 235 CB THR A 18 -8.557 8.682 3.223 1.00 0.00 C ATOM 236 OG1 THR A 18 -9.333 8.605 2.038 1.00 0.00 O ATOM 237 CG2 THR A 18 -7.411 7.667 3.156 1.00 0.00 C ATOM 0 H THR A 18 -9.862 6.529 3.544 1.00 0.00 H new ATOM 0 HA THR A 18 -8.895 8.555 5.362 1.00 0.00 H new ATOM 0 HB THR A 18 -8.133 9.682 3.320 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.749 8.405 1.277 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.786 7.881 2.289 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.810 7.736 4.063 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.821 6.661 3.068 1.00 0.00 H new ATOM 245 N GLY A 19 -11.855 8.886 4.206 1.00 0.00 N ATOM 246 CA GLY A 19 -13.028 9.757 4.189 1.00 0.00 C ATOM 247 C GLY A 19 -13.167 10.528 2.874 1.00 0.00 C ATOM 248 O GLY A 19 -13.784 11.596 2.849 1.00 0.00 O ATOM 0 H GLY A 19 -12.055 7.899 4.044 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.924 9.158 4.351 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.963 10.464 5.016 1.00 0.00 H new ATOM 252 N CYS A 20 -12.611 9.988 1.784 1.00 0.00 N ATOM 253 CA CYS A 20 -12.716 10.657 0.483 1.00 0.00 C ATOM 254 C CYS A 20 -14.178 10.661 -0.031 1.00 0.00 C ATOM 255 O CYS A 20 -14.510 11.422 -0.940 1.00 0.00 O ATOM 256 CB CYS A 20 -11.763 10.000 -0.540 1.00 0.00 C ATOM 257 SG CYS A 20 -12.197 8.259 -0.797 1.00 0.00 S ATOM 0 H CYS A 20 -12.094 9.109 1.774 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.414 11.697 0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.814 10.536 -1.488 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.735 10.075 -0.186 1.00 0.00 H new ATOM 0 HG CYS A 20 -11.317 7.502 -0.213 1.00 0.00 H new ATOM 262 N GLY A 21 -15.046 9.819 0.564 1.00 0.00 N ATOM 263 CA GLY A 21 -16.459 9.753 0.167 1.00 0.00 C ATOM 264 C GLY A 21 -16.724 8.746 -0.961 1.00 0.00 C ATOM 265 O GLY A 21 -17.833 8.702 -1.501 1.00 0.00 O ATOM 0 H GLY A 21 -14.791 9.180 1.317 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.061 9.484 1.035 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -16.786 10.742 -0.153 1.00 0.00 H new ATOM 269 N PHE A 22 -15.718 7.940 -1.312 1.00 0.00 N ATOM 270 CA PHE A 22 -15.861 6.944 -2.371 1.00 0.00 C ATOM 271 C PHE A 22 -15.954 5.537 -1.769 1.00 0.00 C ATOM 272 O PHE A 22 -16.014 5.384 -0.546 1.00 0.00 O ATOM 273 CB PHE A 22 -14.654 7.034 -3.316 1.00 0.00 C ATOM 274 CG PHE A 22 -14.749 8.284 -4.165 1.00 0.00 C ATOM 275 CD1 PHE A 22 -14.367 9.522 -3.637 1.00 0.00 C ATOM 276 CD2 PHE A 22 -15.211 8.198 -5.485 1.00 0.00 C ATOM 277 CE1 PHE A 22 -14.445 10.677 -4.431 1.00 0.00 C ATOM 278 CE2 PHE A 22 -15.288 9.351 -6.277 1.00 0.00 C ATOM 279 CZ PHE A 22 -14.904 10.588 -5.750 1.00 0.00 C ATOM 0 H PHE A 22 -14.796 7.960 -0.876 1.00 0.00 H new ATOM 0 HA PHE A 22 -16.776 7.141 -2.929 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -13.730 7.047 -2.738 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -14.617 6.152 -3.956 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -14.012 9.589 -2.619 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -15.508 7.243 -5.892 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -14.151 11.633 -4.024 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -15.644 9.284 -7.294 1.00 0.00 H new ATOM 0 HZ PHE A 22 -14.962 11.476 -6.362 1.00 0.00 H new ATOM 289 N TYR A 23 -15.955 4.518 -2.633 1.00 0.00 N ATOM 290 CA TYR A 23 -16.032 3.132 -2.179 1.00 0.00 C ATOM 291 C TYR A 23 -14.636 2.534 -2.018 1.00 0.00 C ATOM 292 O TYR A 23 -13.745 2.800 -2.830 1.00 0.00 O ATOM 293 CB TYR A 23 -16.827 2.292 -3.179 1.00 0.00 C ATOM 294 CG TYR A 23 -17.350 1.057 -2.484 1.00 0.00 C ATOM 295 CD1 TYR A 23 -18.454 1.156 -1.630 1.00 0.00 C ATOM 296 CD2 TYR A 23 -16.725 -0.181 -2.682 1.00 0.00 C ATOM 297 CE1 TYR A 23 -18.938 0.017 -0.976 1.00 0.00 C ATOM 298 CE2 TYR A 23 -17.211 -1.322 -2.030 1.00 0.00 C ATOM 299 CZ TYR A 23 -18.317 -1.223 -1.175 1.00 0.00 C ATOM 300 OH TYR A 23 -18.795 -2.346 -0.530 1.00 0.00 O ATOM 0 H TYR A 23 -15.904 4.629 -3.646 1.00 0.00 H new ATOM 0 HA TYR A 23 -16.535 3.123 -1.212 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -17.655 2.874 -3.584 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -16.194 2.010 -4.020 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -18.933 2.112 -1.475 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -15.869 -0.256 -3.337 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -19.791 0.094 -0.318 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -16.733 -2.278 -2.186 1.00 0.00 H new ATOM 0 HH TYR A 23 -18.251 -3.122 -0.779 1.00 0.00 H new ATOM 310 N GLY A 24 -14.456 1.717 -0.975 1.00 0.00 N ATOM 311 CA GLY A 24 -13.163 1.074 -0.717 1.00 0.00 C ATOM 312 C GLY A 24 -13.259 -0.438 -0.917 1.00 0.00 C ATOM 313 O GLY A 24 -14.357 -0.978 -1.065 1.00 0.00 O ATOM 0 H GLY A 24 -15.184 1.486 -0.299 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.407 1.486 -1.385 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.841 1.291 0.301 1.00 0.00 H new ATOM 317 N ASN A 25 -12.104 -1.115 -0.929 1.00 0.00 N ATOM 318 CA ASN A 25 -12.067 -2.570 -1.123 1.00 0.00 C ATOM 319 C ASN A 25 -11.520 -3.273 0.135 1.00 0.00 C ATOM 320 O ASN A 25 -10.550 -2.794 0.729 1.00 0.00 O ATOM 321 CB ASN A 25 -11.161 -2.903 -2.316 1.00 0.00 C ATOM 322 CG ASN A 25 -11.650 -4.163 -3.028 1.00 0.00 C ATOM 323 OD1 ASN A 25 -12.856 -4.363 -3.179 1.00 0.00 O ATOM 324 ND2 ASN A 25 -10.781 -5.022 -3.486 1.00 0.00 N ATOM 0 H ASN A 25 -11.188 -0.682 -0.808 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.082 -2.921 -1.311 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.148 -2.066 -3.014 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.137 -3.047 -1.972 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.100 -5.861 -3.970 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.783 -4.854 -3.360 1.00 0.00 H new ATOM 331 N PRO A 26 -12.100 -4.393 0.551 1.00 0.00 N ATOM 332 CA PRO A 26 -11.624 -5.146 1.753 1.00 0.00 C ATOM 333 C PRO A 26 -10.357 -5.953 1.476 1.00 0.00 C ATOM 334 O PRO A 26 -9.571 -6.215 2.391 1.00 0.00 O ATOM 335 CB PRO A 26 -12.795 -6.062 2.082 1.00 0.00 C ATOM 336 CG PRO A 26 -13.419 -6.353 0.763 1.00 0.00 C ATOM 337 CD PRO A 26 -13.264 -5.076 -0.064 1.00 0.00 C ATOM 0 HA PRO A 26 -11.350 -4.479 2.571 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.459 -6.975 2.573 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -13.501 -5.578 2.757 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -12.928 -7.196 0.276 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -14.470 -6.619 0.878 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -13.086 -5.300 -1.116 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -14.161 -4.458 -0.017 1.00 0.00 H new ATOM 345 N ARG A 27 -10.153 -6.329 0.207 1.00 0.00 N ATOM 346 CA ARG A 27 -8.961 -7.086 -0.177 1.00 0.00 C ATOM 347 C ARG A 27 -7.729 -6.170 -0.178 1.00 0.00 C ATOM 348 O ARG A 27 -6.613 -6.618 0.101 1.00 0.00 O ATOM 349 CB ARG A 27 -9.154 -7.715 -1.560 1.00 0.00 C ATOM 350 CG ARG A 27 -10.353 -8.673 -1.519 1.00 0.00 C ATOM 351 CD ARG A 27 -10.659 -9.201 -2.927 1.00 0.00 C ATOM 352 NE ARG A 27 -11.092 -10.605 -2.869 1.00 0.00 N ATOM 353 CZ ARG A 27 -10.222 -11.630 -2.784 1.00 0.00 C ATOM 354 NH1 ARG A 27 -8.932 -11.433 -2.639 1.00 0.00 N ATOM 355 NH2 ARG A 27 -10.675 -12.857 -2.828 1.00 0.00 N ATOM 0 H ARG A 27 -10.791 -6.123 -0.561 1.00 0.00 H new ATOM 0 HA ARG A 27 -8.804 -7.883 0.550 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -9.320 -6.938 -2.306 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.254 -8.253 -1.856 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -10.139 -9.506 -0.849 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -11.226 -8.158 -1.118 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.437 -8.593 -3.388 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.772 -9.114 -3.555 1.00 0.00 H new ATOM 0 HE ARG A 27 -12.091 -10.811 -2.894 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.564 -10.483 -2.588 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.298 -12.230 -2.578 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -11.676 -13.028 -2.926 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.027 -13.642 -2.765 1.00 0.00 H new ATOM 369 N THR A 28 -7.952 -4.874 -0.450 1.00 0.00 N ATOM 370 CA THR A 28 -6.871 -3.898 -0.433 1.00 0.00 C ATOM 371 C THR A 28 -6.700 -3.412 1.021 1.00 0.00 C ATOM 372 O THR A 28 -6.991 -4.173 1.946 1.00 0.00 O ATOM 373 CB THR A 28 -7.194 -2.746 -1.409 1.00 0.00 C ATOM 374 OG1 THR A 28 -8.362 -2.072 -0.971 1.00 0.00 O ATOM 375 CG2 THR A 28 -7.420 -3.296 -2.828 1.00 0.00 C ATOM 0 H THR A 28 -8.867 -4.488 -0.682 1.00 0.00 H new ATOM 0 HA THR A 28 -5.930 -4.336 -0.767 1.00 0.00 H new ATOM 0 HB THR A 28 -6.353 -2.052 -1.430 1.00 0.00 H new ATOM 0 HG1 THR A 28 -8.796 -2.595 -0.265 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.647 -2.473 -3.505 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.520 -3.808 -3.168 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.254 -3.998 -2.818 1.00 0.00 H new ATOM 383 N ASN A 29 -6.249 -2.163 1.238 1.00 0.00 N ATOM 384 CA ASN A 29 -6.079 -1.640 2.600 1.00 0.00 C ATOM 385 C ASN A 29 -7.346 -0.911 3.091 1.00 0.00 C ATOM 386 O ASN A 29 -7.250 0.004 3.915 1.00 0.00 O ATOM 387 CB ASN A 29 -4.854 -0.702 2.665 1.00 0.00 C ATOM 388 CG ASN A 29 -3.891 -1.145 3.772 1.00 0.00 C ATOM 389 OD1 ASN A 29 -3.580 -2.408 3.885 1.00 0.00 O flip ATOM 390 ND2 ASN A 29 -3.416 -0.319 4.550 1.00 0.00 N flip ATOM 0 H ASN A 29 -6.000 -1.508 0.497 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.910 -2.488 3.264 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.338 -0.703 1.705 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.182 0.321 2.849 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.661 0.667 4.459 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -2.777 -0.620 5.286 1.00 0.00 H new ATOM 397 N GLY A 30 -8.522 -1.307 2.581 1.00 0.00 N ATOM 398 CA GLY A 30 -9.775 -0.668 2.979 1.00 0.00 C ATOM 399 C GLY A 30 -9.938 0.719 2.346 1.00 0.00 C ATOM 400 O GLY A 30 -10.765 1.510 2.799 1.00 0.00 O ATOM 0 H GLY A 30 -8.627 -2.059 1.900 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.613 -1.301 2.687 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.807 -0.577 4.065 1.00 0.00 H new ATOM 404 N MET A 31 -9.150 1.016 1.300 1.00 0.00 N ATOM 405 CA MET A 31 -9.226 2.307 0.625 1.00 0.00 C ATOM 406 C MET A 31 -9.654 2.110 -0.826 1.00 0.00 C ATOM 407 O MET A 31 -9.606 0.993 -1.347 1.00 0.00 O ATOM 408 CB MET A 31 -7.862 3.004 0.678 1.00 0.00 C ATOM 409 CG MET A 31 -7.488 3.269 2.140 1.00 0.00 C ATOM 410 SD MET A 31 -5.795 3.905 2.239 1.00 0.00 S ATOM 411 CE MET A 31 -5.391 3.253 3.883 1.00 0.00 C ATOM 0 H MET A 31 -8.457 0.377 0.910 1.00 0.00 H new ATOM 0 HA MET A 31 -9.963 2.930 1.131 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.104 2.382 0.203 1.00 0.00 H new ATOM 0 HB3 MET A 31 -7.898 3.942 0.124 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.182 3.987 2.577 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.575 2.349 2.719 1.00 0.00 H new ATOM 0 HE1 MET A 31 -4.910 4.032 4.475 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.305 2.931 4.381 1.00 0.00 H new ATOM 0 HE3 MET A 31 -4.715 2.404 3.782 1.00 0.00 H new ATOM 421 N CYS A 32 -10.085 3.196 -1.463 1.00 0.00 N ATOM 422 CA CYS A 32 -10.527 3.141 -2.844 1.00 0.00 C ATOM 423 C CYS A 32 -9.311 2.989 -3.774 1.00 0.00 C ATOM 424 O CYS A 32 -8.234 2.609 -3.316 1.00 0.00 O ATOM 425 CB CYS A 32 -11.378 4.393 -3.163 1.00 0.00 C ATOM 426 SG CYS A 32 -10.386 5.906 -3.033 1.00 0.00 S ATOM 0 H CYS A 32 -10.136 4.123 -1.040 1.00 0.00 H new ATOM 0 HA CYS A 32 -11.161 2.270 -3.008 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -11.790 4.310 -4.169 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -12.222 4.448 -2.476 1.00 0.00 H new ATOM 0 HG CYS A 32 -10.980 6.748 -2.241 1.00 0.00 H new ATOM 431 N SER A 33 -9.490 3.250 -5.065 1.00 0.00 N ATOM 432 CA SER A 33 -8.396 3.095 -6.035 1.00 0.00 C ATOM 433 C SER A 33 -7.331 4.198 -5.932 1.00 0.00 C ATOM 434 O SER A 33 -6.138 3.917 -6.047 1.00 0.00 O ATOM 435 CB SER A 33 -8.972 3.071 -7.454 1.00 0.00 C ATOM 436 OG SER A 33 -8.262 2.113 -8.228 1.00 0.00 O ATOM 0 H SER A 33 -10.372 3.567 -5.468 1.00 0.00 H new ATOM 0 HA SER A 33 -7.898 2.154 -5.802 1.00 0.00 H new ATOM 0 HB2 SER A 33 -10.032 2.820 -7.425 1.00 0.00 H new ATOM 0 HB3 SER A 33 -8.890 4.058 -7.910 1.00 0.00 H new ATOM 0 HG SER A 33 -8.627 2.092 -9.137 1.00 0.00 H new ATOM 442 N VAL A 34 -7.771 5.442 -5.757 1.00 0.00 N ATOM 443 CA VAL A 34 -6.840 6.581 -5.684 1.00 0.00 C ATOM 444 C VAL A 34 -6.074 6.576 -4.356 1.00 0.00 C ATOM 445 O VAL A 34 -4.850 6.708 -4.334 1.00 0.00 O ATOM 446 CB VAL A 34 -7.598 7.912 -5.850 1.00 0.00 C ATOM 447 CG1 VAL A 34 -6.598 9.047 -6.085 1.00 0.00 C ATOM 448 CG2 VAL A 34 -8.545 7.837 -7.056 1.00 0.00 C ATOM 0 H VAL A 34 -8.755 5.693 -5.663 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.123 6.481 -6.498 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.174 8.099 -4.944 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.136 9.988 -6.202 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.923 9.119 -5.233 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.022 8.844 -6.988 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -9.075 8.784 -7.162 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.968 7.640 -7.960 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.266 7.033 -6.903 1.00 0.00 H new ATOM 458 N CYS A 35 -6.810 6.446 -3.259 1.00 0.00 N ATOM 459 CA CYS A 35 -6.211 6.442 -1.927 1.00 0.00 C ATOM 460 C CYS A 35 -5.310 5.220 -1.719 1.00 0.00 C ATOM 461 O CYS A 35 -4.287 5.316 -1.046 1.00 0.00 O ATOM 462 CB CYS A 35 -7.307 6.455 -0.855 1.00 0.00 C ATOM 463 SG CYS A 35 -8.275 7.983 -0.982 1.00 0.00 S ATOM 0 H CYS A 35 -7.825 6.342 -3.264 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.598 7.339 -1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.959 5.590 -0.978 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.860 6.379 0.136 1.00 0.00 H new ATOM 0 HG CYS A 35 -9.318 7.775 -1.730 1.00 0.00 H new ATOM 468 N TYR A 36 -5.704 4.072 -2.282 1.00 0.00 N ATOM 469 CA TYR A 36 -4.916 2.843 -2.118 1.00 0.00 C ATOM 470 C TYR A 36 -3.547 2.946 -2.795 1.00 0.00 C ATOM 471 O TYR A 36 -2.564 2.420 -2.263 1.00 0.00 O ATOM 472 CB TYR A 36 -5.690 1.620 -2.656 1.00 0.00 C ATOM 473 CG TYR A 36 -4.912 0.333 -2.402 1.00 0.00 C ATOM 474 CD1 TYR A 36 -4.437 0.034 -1.116 1.00 0.00 C ATOM 475 CD2 TYR A 36 -4.662 -0.548 -3.461 1.00 0.00 C ATOM 476 CE1 TYR A 36 -3.713 -1.143 -0.892 1.00 0.00 C ATOM 477 CE2 TYR A 36 -3.940 -1.728 -3.235 1.00 0.00 C ATOM 478 CZ TYR A 36 -3.464 -2.025 -1.951 1.00 0.00 C ATOM 479 OH TYR A 36 -2.745 -3.187 -1.732 1.00 0.00 O ATOM 0 H TYR A 36 -6.548 3.967 -2.845 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.746 2.711 -1.049 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.666 1.561 -2.175 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.868 1.738 -3.725 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.630 0.713 -0.298 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -5.025 -0.318 -4.452 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.346 -1.371 0.098 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.750 -2.409 -4.051 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.664 -3.685 -2.572 1.00 0.00 H new ATOM 489 N LYS A 37 -3.470 3.610 -3.953 1.00 0.00 N ATOM 490 CA LYS A 37 -2.185 3.740 -4.646 1.00 0.00 C ATOM 491 C LYS A 37 -1.316 4.769 -3.930 1.00 0.00 C ATOM 492 O LYS A 37 -0.125 4.533 -3.712 1.00 0.00 O ATOM 493 CB LYS A 37 -2.370 4.110 -6.132 1.00 0.00 C ATOM 494 CG LYS A 37 -3.234 5.366 -6.295 1.00 0.00 C ATOM 495 CD LYS A 37 -3.411 5.668 -7.790 1.00 0.00 C ATOM 496 CE LYS A 37 -2.164 6.366 -8.352 1.00 0.00 C ATOM 497 NZ LYS A 37 -1.432 5.422 -9.246 1.00 0.00 N ATOM 0 H LYS A 37 -4.260 4.055 -4.420 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.685 2.772 -4.621 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.395 4.276 -6.591 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.834 3.277 -6.660 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.206 5.217 -5.825 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.764 6.212 -5.794 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.592 4.741 -8.335 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.286 6.301 -7.938 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.452 7.260 -8.905 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.516 6.690 -7.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.569 5.880 -9.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.176 4.567 -8.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.041 5.161 -10.048 1.00 0.00 H new ATOM 511 N GLU A 38 -1.914 5.903 -3.562 1.00 0.00 N ATOM 512 CA GLU A 38 -1.183 6.962 -2.862 1.00 0.00 C ATOM 513 C GLU A 38 -0.726 6.498 -1.477 1.00 0.00 C ATOM 514 O GLU A 38 0.399 6.781 -1.062 1.00 0.00 O ATOM 515 CB GLU A 38 -2.074 8.197 -2.701 1.00 0.00 C ATOM 516 CG GLU A 38 -2.368 8.804 -4.073 1.00 0.00 C ATOM 517 CD GLU A 38 -2.864 10.234 -3.905 1.00 0.00 C ATOM 518 OE1 GLU A 38 -3.827 10.421 -3.181 1.00 0.00 O ATOM 519 OE2 GLU A 38 -2.274 11.121 -4.501 1.00 0.00 O ATOM 0 H GLU A 38 -2.897 6.112 -3.735 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.305 7.208 -3.459 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.006 7.923 -2.207 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -1.581 8.933 -2.066 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.468 8.791 -4.688 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.118 8.207 -4.592 1.00 0.00 H new ATOM 526 N HIS A 39 -1.618 5.810 -0.755 1.00 0.00 N ATOM 527 CA HIS A 39 -1.313 5.333 0.605 1.00 0.00 C ATOM 528 C HIS A 39 -0.104 4.390 0.630 1.00 0.00 C ATOM 529 O HIS A 39 0.798 4.558 1.452 1.00 0.00 O ATOM 530 CB HIS A 39 -2.542 4.609 1.183 1.00 0.00 C ATOM 531 CG HIS A 39 -2.356 4.374 2.655 1.00 0.00 C ATOM 532 ND1 HIS A 39 -2.022 3.250 3.365 1.00 0.00 N flip ATOM 533 CD2 HIS A 39 -2.502 5.387 3.586 1.00 0.00 C flip ATOM 534 CE1 HIS A 39 -1.957 3.561 4.722 1.00 0.00 C flip ATOM 535 NE2 HIS A 39 -2.256 4.860 4.798 1.00 0.00 N flip ATOM 0 H HIS A 39 -2.553 5.570 -1.085 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.065 6.203 1.212 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.439 5.205 1.012 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.688 3.658 0.670 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.765 6.413 3.377 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -1.716 2.894 5.537 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -2.293 5.388 5.670 1.00 0.00 H new ATOM 544 N LEU A 40 -0.102 3.391 -0.255 1.00 0.00 N ATOM 545 CA LEU A 40 0.995 2.414 -0.307 1.00 0.00 C ATOM 546 C LEU A 40 2.348 3.085 -0.597 1.00 0.00 C ATOM 547 O LEU A 40 3.397 2.553 -0.224 1.00 0.00 O ATOM 548 CB LEU A 40 0.690 1.342 -1.378 1.00 0.00 C ATOM 549 CG LEU A 40 0.768 -0.066 -0.767 1.00 0.00 C ATOM 550 CD1 LEU A 40 -0.397 -0.273 0.203 1.00 0.00 C ATOM 551 CD2 LEU A 40 0.686 -1.109 -1.882 1.00 0.00 C ATOM 0 H LEU A 40 -0.840 3.235 -0.942 1.00 0.00 H new ATOM 0 HA LEU A 40 1.069 1.942 0.673 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.303 1.509 -1.796 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.401 1.428 -2.200 1.00 0.00 H new ATOM 0 HG LEU A 40 1.711 -0.173 -0.230 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -0.338 -1.272 0.634 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.344 0.469 0.999 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.340 -0.164 -0.332 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.741 -2.108 -1.450 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.257 -0.996 -2.417 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.515 -0.967 -2.575 1.00 0.00 H new ATOM 563 N GLN A 41 2.319 4.245 -1.264 1.00 0.00 N ATOM 564 CA GLN A 41 3.551 4.964 -1.602 1.00 0.00 C ATOM 565 C GLN A 41 4.289 5.438 -0.346 1.00 0.00 C ATOM 566 O GLN A 41 5.520 5.382 -0.288 1.00 0.00 O ATOM 567 CB GLN A 41 3.232 6.168 -2.492 1.00 0.00 C ATOM 568 CG GLN A 41 4.516 6.662 -3.157 1.00 0.00 C ATOM 569 CD GLN A 41 4.222 7.892 -4.008 1.00 0.00 C ATOM 570 OE1 GLN A 41 4.308 9.020 -3.520 1.00 0.00 O ATOM 571 NE2 GLN A 41 3.880 7.743 -5.259 1.00 0.00 N ATOM 0 H GLN A 41 1.463 4.702 -1.578 1.00 0.00 H new ATOM 0 HA GLN A 41 4.200 4.271 -2.139 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.500 5.890 -3.251 1.00 0.00 H new ATOM 0 HB3 GLN A 41 2.787 6.966 -1.897 1.00 0.00 H new ATOM 0 HG2 GLN A 41 5.259 6.904 -2.397 1.00 0.00 H new ATOM 0 HG3 GLN A 41 4.941 5.873 -3.778 1.00 0.00 H new ATOM 0 HE21 GLN A 41 3.810 6.808 -5.661 1.00 0.00 H new ATOM 0 HE22 GLN A 41 3.683 8.562 -5.835 1.00 0.00 H new ATOM 580 N ARG A 42 3.533 5.906 0.651 1.00 0.00 N ATOM 581 CA ARG A 42 4.132 6.386 1.901 1.00 0.00 C ATOM 582 C ARG A 42 4.610 5.218 2.769 1.00 0.00 C ATOM 583 O ARG A 42 5.581 5.353 3.518 1.00 0.00 O ATOM 584 CB ARG A 42 3.121 7.222 2.699 1.00 0.00 C ATOM 585 CG ARG A 42 2.557 8.364 1.831 1.00 0.00 C ATOM 586 CD ARG A 42 2.454 9.655 2.654 1.00 0.00 C ATOM 587 NE ARG A 42 2.099 10.778 1.783 1.00 0.00 N ATOM 588 CZ ARG A 42 2.951 11.290 0.873 1.00 0.00 C ATOM 589 NH1 ARG A 42 4.179 10.837 0.742 1.00 0.00 N ATOM 590 NH2 ARG A 42 2.553 12.268 0.107 1.00 0.00 N ATOM 0 H ARG A 42 2.515 5.963 0.619 1.00 0.00 H new ATOM 0 HA ARG A 42 4.989 7.005 1.635 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.307 6.585 3.045 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.602 7.635 3.586 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.201 8.526 0.967 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.574 8.089 1.449 1.00 0.00 H new ATOM 0 HD2 ARG A 42 1.703 9.539 3.435 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.403 9.856 3.151 1.00 0.00 H new ATOM 0 HE ARG A 42 1.169 11.189 1.869 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.509 10.078 1.338 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.801 11.245 0.044 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.607 12.636 0.201 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.188 12.664 -0.586 1.00 0.00 H new ATOM 604 N GLN A 43 3.926 4.075 2.661 1.00 0.00 N ATOM 605 CA GLN A 43 4.287 2.889 3.438 1.00 0.00 C ATOM 606 C GLN A 43 5.596 2.289 2.924 1.00 0.00 C ATOM 607 O GLN A 43 6.424 1.827 3.712 1.00 0.00 O ATOM 608 CB GLN A 43 3.164 1.849 3.345 1.00 0.00 C ATOM 609 CG GLN A 43 3.231 0.903 4.542 1.00 0.00 C ATOM 610 CD GLN A 43 2.588 1.560 5.760 1.00 0.00 C ATOM 611 OE1 GLN A 43 3.289 2.080 6.628 1.00 0.00 O ATOM 612 NE2 GLN A 43 1.286 1.566 5.875 1.00 0.00 N ATOM 0 H GLN A 43 3.123 3.948 2.045 1.00 0.00 H new ATOM 0 HA GLN A 43 4.425 3.181 4.479 1.00 0.00 H new ATOM 0 HB2 GLN A 43 2.195 2.348 3.319 1.00 0.00 H new ATOM 0 HB3 GLN A 43 3.256 1.283 2.418 1.00 0.00 H new ATOM 0 HG2 GLN A 43 2.718 -0.030 4.308 1.00 0.00 H new ATOM 0 HG3 GLN A 43 4.269 0.651 4.760 1.00 0.00 H new ATOM 0 HE21 GLN A 43 0.708 1.134 5.154 1.00 0.00 H new ATOM 0 HE22 GLN A 43 0.848 2.003 6.686 1.00 0.00 H new