USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 165 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 15 CYS SG : rot -145:sc= -1.16 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.273 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.42 K(o=-1,f=-4.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0227 X(o=-0.023,f=-0.15) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.963 K(o=-0.96,f=-2.3!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.575 F(o=-1.9,f=-0.58) USER MOD Single : A 33 LYS NZ :NH3+ -107:sc= -0.592 (180deg=-2.69!) USER MOD ----------------------------------------------------------------- ATOM 148 N TYR A 13 -11.166 -5.400 0.476 1.00 0.00 N ATOM 149 CA TYR A 13 -10.111 -4.915 -0.406 1.00 0.00 C ATOM 150 C TYR A 13 -8.774 -5.566 -0.066 1.00 0.00 C ATOM 151 O TYR A 13 -8.217 -5.344 1.009 1.00 0.00 O ATOM 152 CB TYR A 13 -9.991 -3.393 -0.303 1.00 0.00 C ATOM 153 CG TYR A 13 -11.316 -2.673 -0.402 1.00 0.00 C ATOM 154 CD1 TYR A 13 -11.870 -2.363 -1.638 1.00 0.00 C ATOM 155 CD2 TYR A 13 -12.016 -2.303 0.740 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.080 -1.704 -1.734 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.228 -1.645 0.654 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.756 -1.348 -0.585 1.00 0.00 C ATOM 159 OH TYR A 13 -14.962 -0.693 -0.676 1.00 0.00 O ATOM 0 HA TYR A 13 -10.375 -5.184 -1.429 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.518 -3.138 0.645 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.332 -3.035 -1.094 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.345 -2.642 -2.540 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.605 -2.534 1.712 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.495 -1.469 -2.703 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.759 -1.365 1.552 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.307 -0.516 0.224 1.00 0.00 H new ATOM 169 N LYS A 14 -8.264 -6.372 -0.992 1.00 0.00 N ATOM 170 CA LYS A 14 -6.992 -7.056 -0.794 1.00 0.00 C ATOM 171 C LYS A 14 -5.827 -6.176 -1.236 1.00 0.00 C ATOM 172 O LYS A 14 -5.898 -5.506 -2.267 1.00 0.00 O ATOM 173 CB LYS A 14 -6.972 -8.375 -1.570 1.00 0.00 C ATOM 174 CG LYS A 14 -5.837 -9.300 -1.169 1.00 0.00 C ATOM 175 CD LYS A 14 -5.405 -10.187 -2.324 1.00 0.00 C ATOM 176 CE LYS A 14 -4.315 -9.529 -3.156 1.00 0.00 C ATOM 177 NZ LYS A 14 -4.136 -10.204 -4.471 1.00 0.00 N ATOM 0 H LYS A 14 -8.713 -6.567 -1.887 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.883 -7.266 0.270 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.920 -8.890 -1.418 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.894 -8.159 -2.635 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.988 -8.708 -0.826 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.152 -9.921 -0.330 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.043 -11.140 -1.937 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.265 -10.406 -2.957 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.565 -8.480 -3.317 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.375 -9.552 -2.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.384 -9.725 -5.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.873 -11.198 -4.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.026 -10.160 -5.008 1.00 0.00 H new ATOM 191 N CYS A 15 -4.755 -6.184 -0.451 1.00 0.00 N ATOM 192 CA CYS A 15 -3.574 -5.388 -0.761 1.00 0.00 C ATOM 193 C CYS A 15 -2.756 -6.038 -1.873 1.00 0.00 C ATOM 194 O CYS A 15 -2.247 -7.148 -1.716 1.00 0.00 O ATOM 195 CB CYS A 15 -2.708 -5.213 0.488 1.00 0.00 C ATOM 196 SG CYS A 15 -1.380 -3.979 0.306 1.00 0.00 S ATOM 0 H CYS A 15 -4.680 -6.733 0.405 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.907 -4.409 -1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.347 -4.923 1.322 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.263 -6.174 0.746 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.338 -4.359 0.984 1.00 0.00 H new ATOM 201 N ASN A 16 -2.634 -5.339 -2.997 1.00 0.00 N ATOM 202 CA ASN A 16 -1.878 -5.849 -4.136 1.00 0.00 C ATOM 203 C ASN A 16 -0.378 -5.783 -3.866 1.00 0.00 C ATOM 204 O ASN A 16 0.429 -6.226 -4.683 1.00 0.00 O ATOM 205 CB ASN A 16 -2.216 -5.051 -5.397 1.00 0.00 C ATOM 206 CG ASN A 16 -3.709 -4.851 -5.571 1.00 0.00 C ATOM 207 OD1 ASN A 16 -4.265 -3.837 -5.148 1.00 0.00 O ATOM 208 ND2 ASN A 16 -4.367 -5.820 -6.197 1.00 0.00 N ATOM 0 H ASN A 16 -3.048 -4.419 -3.144 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.157 -6.892 -4.288 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.725 -4.079 -5.351 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.817 -5.569 -6.269 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.373 -5.741 -6.344 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.866 -6.643 -6.531 1.00 0.00 H new ATOM 215 N GLU A 17 -0.012 -5.227 -2.715 1.00 0.00 N ATOM 216 CA GLU A 17 1.391 -5.104 -2.339 1.00 0.00 C ATOM 217 C GLU A 17 1.868 -6.352 -1.601 1.00 0.00 C ATOM 218 O GLU A 17 2.860 -6.972 -1.985 1.00 0.00 O ATOM 219 CB GLU A 17 1.600 -3.868 -1.461 1.00 0.00 C ATOM 220 CG GLU A 17 1.079 -2.584 -2.084 1.00 0.00 C ATOM 221 CD GLU A 17 1.723 -2.283 -3.424 1.00 0.00 C ATOM 222 OE1 GLU A 17 2.966 -2.166 -3.472 1.00 0.00 O ATOM 223 OE2 GLU A 17 0.984 -2.165 -4.423 1.00 0.00 O ATOM 0 H GLU A 17 -0.667 -4.855 -2.028 1.00 0.00 H new ATOM 0 HA GLU A 17 1.977 -4.996 -3.252 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.104 -4.025 -0.503 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.664 -3.756 -1.254 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.001 -2.659 -2.213 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.262 -1.753 -1.402 1.00 0.00 H new ATOM 230 N CYS A 18 1.155 -6.713 -0.540 1.00 0.00 N ATOM 231 CA CYS A 18 1.504 -7.886 0.254 1.00 0.00 C ATOM 232 C CYS A 18 0.419 -8.954 0.153 1.00 0.00 C ATOM 233 O CYS A 18 0.709 -10.129 -0.068 1.00 0.00 O ATOM 234 CB CYS A 18 1.714 -7.493 1.717 1.00 0.00 C ATOM 235 SG CYS A 18 0.323 -6.570 2.446 1.00 0.00 S ATOM 0 H CYS A 18 0.331 -6.210 -0.209 1.00 0.00 H new ATOM 0 HA CYS A 18 2.432 -8.298 -0.141 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.884 -8.396 2.304 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.617 -6.888 1.793 1.00 0.00 H new ATOM 0 HG CYS A 18 0.594 -6.284 3.685 1.00 0.00 H new ATOM 240 N GLY A 19 -0.832 -8.536 0.317 1.00 0.00 N ATOM 241 CA GLY A 19 -1.942 -9.468 0.240 1.00 0.00 C ATOM 242 C GLY A 19 -2.958 -9.252 1.345 1.00 0.00 C ATOM 243 O GLY A 19 -3.991 -9.920 1.388 1.00 0.00 O ATOM 0 H GLY A 19 -1.097 -7.569 0.502 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.434 -9.363 -0.727 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.561 -10.488 0.295 1.00 0.00 H new ATOM 247 N LYS A 20 -2.663 -8.317 2.242 1.00 0.00 N ATOM 248 CA LYS A 20 -3.558 -8.014 3.353 1.00 0.00 C ATOM 249 C LYS A 20 -4.985 -7.797 2.859 1.00 0.00 C ATOM 250 O LYS A 20 -5.258 -7.886 1.662 1.00 0.00 O ATOM 251 CB LYS A 20 -3.072 -6.771 4.102 1.00 0.00 C ATOM 252 CG LYS A 20 -1.815 -7.007 4.921 1.00 0.00 C ATOM 253 CD LYS A 20 -2.146 -7.508 6.317 1.00 0.00 C ATOM 254 CE LYS A 20 -2.583 -6.370 7.228 1.00 0.00 C ATOM 255 NZ LYS A 20 -2.395 -6.708 8.666 1.00 0.00 N ATOM 0 H LYS A 20 -1.811 -7.756 2.221 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.553 -8.866 4.033 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.882 -5.975 3.382 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.866 -6.422 4.762 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.180 -7.733 4.414 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.246 -6.080 4.991 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.939 -8.254 6.259 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.274 -8.003 6.744 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.012 -5.473 6.988 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.632 -6.139 7.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.704 -5.908 9.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.959 -7.549 8.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.390 -6.903 8.848 1.00 0.00 H new ATOM 269 N VAL A 21 -5.891 -7.511 3.789 1.00 0.00 N ATOM 270 CA VAL A 21 -7.289 -7.279 3.447 1.00 0.00 C ATOM 271 C VAL A 21 -7.937 -6.299 4.420 1.00 0.00 C ATOM 272 O VAL A 21 -7.610 -6.278 5.606 1.00 0.00 O ATOM 273 CB VAL A 21 -8.093 -8.593 3.448 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.065 -9.237 2.070 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.552 -9.547 4.502 1.00 0.00 C ATOM 0 H VAL A 21 -5.682 -7.435 4.784 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.303 -6.854 2.443 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.130 -8.364 3.695 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.638 -10.164 2.090 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.503 -8.555 1.341 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.034 -9.454 1.791 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.131 -10.470 4.489 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.507 -9.771 4.288 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.629 -9.084 5.486 1.00 0.00 H new ATOM 285 N PHE A 22 -8.858 -5.489 3.909 1.00 0.00 N ATOM 286 CA PHE A 22 -9.552 -4.506 4.732 1.00 0.00 C ATOM 287 C PHE A 22 -10.995 -4.328 4.267 1.00 0.00 C ATOM 288 O PHE A 22 -11.269 -4.273 3.068 1.00 0.00 O ATOM 289 CB PHE A 22 -8.821 -3.163 4.685 1.00 0.00 C ATOM 290 CG PHE A 22 -7.329 -3.289 4.800 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.591 -3.887 3.791 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.663 -2.809 5.916 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.218 -4.005 3.894 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.290 -2.923 6.025 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.566 -3.521 5.012 1.00 0.00 C ATOM 0 H PHE A 22 -9.141 -5.494 2.929 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.562 -4.871 5.759 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.064 -2.659 3.750 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.188 -2.530 5.493 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.095 -4.265 2.914 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.224 -2.340 6.711 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.655 -4.475 3.101 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.784 -2.545 6.901 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.493 -3.610 5.094 1.00 0.00 H new ATOM 305 N SER A 23 -11.913 -4.241 5.224 1.00 0.00 N ATOM 306 CA SER A 23 -13.328 -4.075 4.914 1.00 0.00 C ATOM 307 C SER A 23 -13.624 -2.642 4.480 1.00 0.00 C ATOM 308 O SER A 23 -14.662 -2.366 3.879 1.00 0.00 O ATOM 309 CB SER A 23 -14.184 -4.439 6.128 1.00 0.00 C ATOM 310 OG SER A 23 -14.146 -5.834 6.378 1.00 0.00 O ATOM 0 H SER A 23 -11.702 -4.283 6.221 1.00 0.00 H new ATOM 0 HA SER A 23 -13.575 -4.745 4.090 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.826 -3.899 7.005 1.00 0.00 H new ATOM 0 HB3 SER A 23 -15.214 -4.124 5.959 1.00 0.00 H new ATOM 0 HG SER A 23 -14.699 -6.041 7.160 1.00 0.00 H new ATOM 316 N ARG A 24 -12.703 -1.735 4.790 1.00 0.00 N ATOM 317 CA ARG A 24 -12.865 -0.330 4.434 1.00 0.00 C ATOM 318 C ARG A 24 -11.729 0.136 3.528 1.00 0.00 C ATOM 319 O ARG A 24 -10.565 0.135 3.926 1.00 0.00 O ATOM 320 CB ARG A 24 -12.914 0.535 5.695 1.00 0.00 C ATOM 321 CG ARG A 24 -14.281 0.567 6.359 1.00 0.00 C ATOM 322 CD ARG A 24 -15.206 1.568 5.682 1.00 0.00 C ATOM 323 NE ARG A 24 -15.763 1.044 4.439 1.00 0.00 N ATOM 324 CZ ARG A 24 -16.305 1.808 3.497 1.00 0.00 C ATOM 325 NH1 ARG A 24 -16.362 3.123 3.657 1.00 0.00 N ATOM 326 NH2 ARG A 24 -16.792 1.257 2.392 1.00 0.00 N ATOM 0 H ARG A 24 -11.838 -1.948 5.286 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.805 -0.224 3.892 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.181 0.162 6.410 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.620 1.553 5.439 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.728 -0.426 6.322 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.169 0.827 7.412 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.018 1.829 6.361 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.657 2.486 5.474 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.735 0.036 4.285 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.989 3.550 4.505 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.779 3.707 2.932 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.750 0.246 2.265 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.208 1.845 1.670 1.00 0.00 H new ATOM 340 N ASN A 25 -12.076 0.532 2.308 1.00 0.00 N ATOM 341 CA ASN A 25 -11.086 0.999 1.345 1.00 0.00 C ATOM 342 C ASN A 25 -10.240 2.123 1.937 1.00 0.00 C ATOM 343 O ASN A 25 -9.030 2.182 1.721 1.00 0.00 O ATOM 344 CB ASN A 25 -11.774 1.482 0.067 1.00 0.00 C ATOM 345 CG ASN A 25 -10.784 1.965 -0.976 1.00 0.00 C ATOM 346 OD1 ASN A 25 -9.681 1.432 -1.094 1.00 0.00 O ATOM 347 ND2 ASN A 25 -11.176 2.979 -1.738 1.00 0.00 N ATOM 0 H ASN A 25 -13.036 0.539 1.963 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.430 0.163 1.102 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -12.370 0.670 -0.350 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -12.463 2.290 0.312 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -10.553 3.347 -2.457 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -12.100 3.390 -1.604 1.00 0.00 H new ATOM 354 N SER A 26 -10.887 3.012 2.684 1.00 0.00 N ATOM 355 CA SER A 26 -10.195 4.136 3.304 1.00 0.00 C ATOM 356 C SER A 26 -9.149 3.647 4.301 1.00 0.00 C ATOM 357 O SER A 26 -8.267 4.401 4.711 1.00 0.00 O ATOM 358 CB SER A 26 -11.198 5.053 4.007 1.00 0.00 C ATOM 359 OG SER A 26 -11.868 4.370 5.052 1.00 0.00 O ATOM 0 H SER A 26 -11.888 2.976 2.874 1.00 0.00 H new ATOM 0 HA SER A 26 -9.688 4.697 2.519 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.679 5.923 4.411 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.926 5.423 3.285 1.00 0.00 H new ATOM 0 HG SER A 26 -12.502 4.978 5.486 1.00 0.00 H new ATOM 365 N GLN A 27 -9.256 2.380 4.687 1.00 0.00 N ATOM 366 CA GLN A 27 -8.320 1.790 5.637 1.00 0.00 C ATOM 367 C GLN A 27 -7.174 1.093 4.911 1.00 0.00 C ATOM 368 O GLN A 27 -6.040 1.078 5.390 1.00 0.00 O ATOM 369 CB GLN A 27 -9.043 0.795 6.547 1.00 0.00 C ATOM 370 CG GLN A 27 -10.041 1.447 7.490 1.00 0.00 C ATOM 371 CD GLN A 27 -9.397 2.473 8.402 1.00 0.00 C ATOM 372 OE1 GLN A 27 -8.976 3.541 7.954 1.00 0.00 O ATOM 373 NE2 GLN A 27 -9.318 2.156 9.689 1.00 0.00 N ATOM 0 H GLN A 27 -9.981 1.743 4.357 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.905 2.593 6.246 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.564 0.063 5.930 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.304 0.249 7.134 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.826 1.927 6.906 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.519 0.677 8.096 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.680 1.260 10.017 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.896 2.808 10.350 1.00 0.00 H new ATOM 382 N LEU A 28 -7.478 0.517 3.754 1.00 0.00 N ATOM 383 CA LEU A 28 -6.473 -0.183 2.961 1.00 0.00 C ATOM 384 C LEU A 28 -5.508 0.804 2.311 1.00 0.00 C ATOM 385 O LEU A 28 -4.293 0.608 2.335 1.00 0.00 O ATOM 386 CB LEU A 28 -7.147 -1.037 1.886 1.00 0.00 C ATOM 387 CG LEU A 28 -6.330 -1.288 0.618 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.227 -2.301 0.885 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.232 -1.764 -0.512 1.00 0.00 C ATOM 0 H LEU A 28 -8.412 0.520 3.344 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.906 -0.831 3.629 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.405 -2.001 2.325 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.083 -0.556 1.602 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.867 -0.349 0.315 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.656 -2.467 -0.029 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.565 -1.921 1.663 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.669 -3.242 1.213 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.634 -1.938 -1.406 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.724 -2.691 -0.219 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.985 -1.004 -0.721 1.00 0.00 H new ATOM 401 N SER A 29 -6.058 1.867 1.732 1.00 0.00 N ATOM 402 CA SER A 29 -5.247 2.885 1.074 1.00 0.00 C ATOM 403 C SER A 29 -4.174 3.419 2.019 1.00 0.00 C ATOM 404 O SER A 29 -3.031 3.636 1.618 1.00 0.00 O ATOM 405 CB SER A 29 -6.130 4.034 0.585 1.00 0.00 C ATOM 406 OG SER A 29 -6.601 3.791 -0.729 1.00 0.00 O ATOM 0 H SER A 29 -7.062 2.046 1.705 1.00 0.00 H new ATOM 0 HA SER A 29 -4.756 2.425 0.217 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.976 4.160 1.261 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.565 4.966 0.606 1.00 0.00 H new ATOM 0 HG SER A 29 -7.164 4.539 -1.018 1.00 0.00 H new ATOM 412 N GLN A 30 -4.553 3.629 3.276 1.00 0.00 N ATOM 413 CA GLN A 30 -3.625 4.139 4.278 1.00 0.00 C ATOM 414 C GLN A 30 -2.526 3.122 4.570 1.00 0.00 C ATOM 415 O GLN A 30 -1.507 3.451 5.177 1.00 0.00 O ATOM 416 CB GLN A 30 -4.372 4.484 5.567 1.00 0.00 C ATOM 417 CG GLN A 30 -5.304 5.677 5.429 1.00 0.00 C ATOM 418 CD GLN A 30 -5.902 6.107 6.755 1.00 0.00 C ATOM 419 OE1 GLN A 30 -6.369 5.278 7.536 1.00 0.00 O ATOM 420 NE2 GLN A 30 -5.889 7.409 7.015 1.00 0.00 N ATOM 0 H GLN A 30 -5.496 3.454 3.624 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.163 5.043 3.881 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.950 3.617 5.885 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.646 4.689 6.354 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.756 6.513 4.994 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.108 5.427 4.736 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.491 8.060 6.338 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.277 7.758 7.892 1.00 0.00 H new ATOM 429 N HIS A 31 -2.741 1.885 4.134 1.00 0.00 N ATOM 430 CA HIS A 31 -1.769 0.819 4.348 1.00 0.00 C ATOM 431 C HIS A 31 -0.825 0.696 3.155 1.00 0.00 C ATOM 432 O HIS A 31 0.393 0.652 3.318 1.00 0.00 O ATOM 433 CB HIS A 31 -2.483 -0.512 4.587 1.00 0.00 C ATOM 434 CG HIS A 31 -1.599 -1.707 4.408 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.573 -2.021 5.274 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.592 -2.668 3.455 1.00 0.00 C ATOM 437 CE1 HIS A 31 0.027 -3.123 4.861 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.573 -3.536 3.759 1.00 0.00 N ATOM 0 H HIS A 31 -3.580 1.596 3.630 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.181 1.070 5.230 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.890 -0.520 5.598 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.328 -0.590 3.903 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.263 -2.739 2.612 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.865 -3.604 5.342 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.320 -4.365 3.221 1.00 0.00 H new ATOM 446 N GLN A 32 -1.398 0.640 1.957 1.00 0.00 N ATOM 447 CA GLN A 32 -0.608 0.521 0.738 1.00 0.00 C ATOM 448 C GLN A 32 0.577 1.480 0.761 1.00 0.00 C ATOM 449 O GLN A 32 1.682 1.130 0.344 1.00 0.00 O ATOM 450 CB GLN A 32 -1.479 0.798 -0.489 1.00 0.00 C ATOM 451 CG GLN A 32 -2.418 -0.345 -0.839 1.00 0.00 C ATOM 452 CD GLN A 32 -3.280 -0.043 -2.048 1.00 0.00 C ATOM 453 OE1 GLN A 32 -4.489 -0.593 -2.066 1.00 0.00 O flip ATOM 454 NE2 GLN A 32 -2.865 0.676 -2.957 1.00 0.00 N flip ATOM 0 H GLN A 32 -2.406 0.675 1.805 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.226 -0.498 0.681 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.067 1.699 -0.311 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.834 1.002 -1.344 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.833 -1.245 -1.030 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.060 -0.558 0.016 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.929 1.078 -2.902 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.457 0.870 -3.765 1.00 0.00 H new ATOM 463 N LYS A 33 0.341 2.693 1.251 1.00 0.00 N ATOM 464 CA LYS A 33 1.389 3.704 1.330 1.00 0.00 C ATOM 465 C LYS A 33 2.609 3.167 2.071 1.00 0.00 C ATOM 466 O LYS A 33 3.746 3.495 1.733 1.00 0.00 O ATOM 467 CB LYS A 33 0.863 4.958 2.032 1.00 0.00 C ATOM 468 CG LYS A 33 0.593 4.758 3.513 1.00 0.00 C ATOM 469 CD LYS A 33 -0.169 5.932 4.105 1.00 0.00 C ATOM 470 CE LYS A 33 0.717 7.161 4.239 1.00 0.00 C ATOM 471 NZ LYS A 33 0.832 7.904 2.953 1.00 0.00 N ATOM 0 H LYS A 33 -0.567 3.000 1.599 1.00 0.00 H new ATOM 0 HA LYS A 33 1.688 3.962 0.314 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.587 5.764 1.909 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.057 5.279 1.544 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.021 3.841 3.659 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.538 4.632 4.042 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.026 6.167 3.473 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.561 5.656 5.084 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.309 7.821 5.005 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.709 6.859 4.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.779 7.755 2.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.113 7.558 2.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.685 8.919 3.124 1.00 0.00 H new