USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=7 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 27 GLN : amide:sc= -0.474 K(o=-0.58,f=-1.5) USER MOD Set 1.2: A 30 GLN : amide:sc= -0.108 K(o=-0.58,f=-2.2!) USER MOD Set 2.1: A 15 CYS SG : rot -143:sc= -2.13 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= 0.51 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -0.861 K(o=-2.5,f=-6.3!) USER MOD Set 3.1: A 13 TYR OH : rot -114:sc= 0.452 USER MOD Set 3.2: A 25 ASN : amide:sc= -9.13! C(o=-8.7!,f=-8.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) 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 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -4.37 X(o=-4.4,f=-4.7!) USER MOD Single : A 33 LYS NZ :NH3+ -116:sc= -0.0621 (180deg=-0.944) USER MOD ----------------------------------------------------------------- ATOM 148 N TYR A 13 -11.307 -5.687 -0.121 1.00 0.00 N ATOM 149 CA TYR A 13 -10.180 -4.949 -0.678 1.00 0.00 C ATOM 150 C TYR A 13 -8.856 -5.595 -0.281 1.00 0.00 C ATOM 151 O TYR A 13 -8.381 -5.429 0.843 1.00 0.00 O ATOM 152 CB TYR A 13 -10.212 -3.495 -0.204 1.00 0.00 C ATOM 153 CG TYR A 13 -11.606 -2.916 -0.120 1.00 0.00 C ATOM 154 CD1 TYR A 13 -12.545 -3.168 -1.113 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.985 -2.117 0.952 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.820 -2.641 -1.041 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.258 -1.587 1.033 1.00 0.00 C ATOM 158 CZ TYR A 13 -14.172 -1.851 0.034 1.00 0.00 C ATOM 159 OH TYR A 13 -15.441 -1.325 0.110 1.00 0.00 O ATOM 0 HA TYR A 13 -10.264 -4.973 -1.764 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.741 -3.431 0.777 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.615 -2.887 -0.884 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -12.273 -3.787 -1.956 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.272 -1.907 1.735 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.537 -2.846 -1.822 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.536 -0.969 1.874 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.395 -0.349 0.039 1.00 0.00 H new ATOM 169 N LYS A 14 -8.263 -6.333 -1.213 1.00 0.00 N ATOM 170 CA LYS A 14 -6.993 -7.005 -0.965 1.00 0.00 C ATOM 171 C LYS A 14 -5.819 -6.098 -1.323 1.00 0.00 C ATOM 172 O LYS A 14 -5.834 -5.424 -2.353 1.00 0.00 O ATOM 173 CB LYS A 14 -6.912 -8.303 -1.772 1.00 0.00 C ATOM 174 CG LYS A 14 -5.792 -9.227 -1.327 1.00 0.00 C ATOM 175 CD LYS A 14 -5.524 -10.313 -2.355 1.00 0.00 C ATOM 176 CE LYS A 14 -4.327 -11.167 -1.964 1.00 0.00 C ATOM 177 NZ LYS A 14 -4.725 -12.322 -1.113 1.00 0.00 N ATOM 0 H LYS A 14 -8.642 -6.481 -2.148 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.937 -7.241 0.098 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.862 -8.832 -1.690 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.773 -8.058 -2.825 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.884 -8.647 -1.164 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.054 -9.684 -0.373 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.406 -10.945 -2.456 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.345 -9.857 -3.329 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.832 -11.532 -2.864 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.603 -10.554 -1.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.882 -12.879 -0.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.175 -11.973 -0.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.397 -12.921 -1.633 1.00 0.00 H new ATOM 191 N CYS A 15 -4.804 -6.087 -0.466 1.00 0.00 N ATOM 192 CA CYS A 15 -3.621 -5.264 -0.691 1.00 0.00 C ATOM 193 C CYS A 15 -2.754 -5.851 -1.802 1.00 0.00 C ATOM 194 O CYS A 15 -2.287 -6.984 -1.705 1.00 0.00 O ATOM 195 CB CYS A 15 -2.806 -5.143 0.598 1.00 0.00 C ATOM 196 SG CYS A 15 -1.533 -3.841 0.552 1.00 0.00 S ATOM 0 H CYS A 15 -4.777 -6.639 0.391 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.951 -4.272 -0.998 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.485 -4.944 1.427 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.325 -6.100 0.803 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.475 -4.246 1.189 1.00 0.00 H new ATOM 201 N ASN A 16 -2.545 -5.069 -2.856 1.00 0.00 N ATOM 202 CA ASN A 16 -1.735 -5.510 -3.985 1.00 0.00 C ATOM 203 C ASN A 16 -0.247 -5.372 -3.675 1.00 0.00 C ATOM 204 O ASN A 16 0.600 -5.607 -4.535 1.00 0.00 O ATOM 205 CB ASN A 16 -2.083 -4.702 -5.237 1.00 0.00 C ATOM 206 CG ASN A 16 -3.474 -5.010 -5.755 1.00 0.00 C ATOM 207 OD1 ASN A 16 -4.374 -4.172 -5.689 1.00 0.00 O ATOM 208 ND2 ASN A 16 -3.657 -6.218 -6.276 1.00 0.00 N ATOM 0 H ASN A 16 -2.925 -4.127 -2.952 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.954 -6.562 -4.167 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.009 -3.638 -5.012 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.352 -4.914 -6.018 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.572 -6.482 -6.642 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.883 -6.881 -6.310 1.00 0.00 H new ATOM 215 N GLU A 17 0.061 -4.990 -2.439 1.00 0.00 N ATOM 216 CA GLU A 17 1.446 -4.820 -2.016 1.00 0.00 C ATOM 217 C GLU A 17 1.939 -6.052 -1.262 1.00 0.00 C ATOM 218 O GLU A 17 2.991 -6.609 -1.580 1.00 0.00 O ATOM 219 CB GLU A 17 1.584 -3.579 -1.132 1.00 0.00 C ATOM 220 CG GLU A 17 0.958 -2.332 -1.732 1.00 0.00 C ATOM 221 CD GLU A 17 1.490 -2.021 -3.117 1.00 0.00 C ATOM 222 OE1 GLU A 17 2.727 -1.998 -3.288 1.00 0.00 O ATOM 223 OE2 GLU A 17 0.668 -1.800 -4.032 1.00 0.00 O ATOM 0 H GLU A 17 -0.629 -4.793 -1.714 1.00 0.00 H new ATOM 0 HA GLU A 17 2.059 -4.691 -2.908 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.121 -3.779 -0.165 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.642 -3.391 -0.946 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.123 -2.461 -1.783 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.147 -1.483 -1.075 1.00 0.00 H new ATOM 230 N CYS A 18 1.172 -6.473 -0.262 1.00 0.00 N ATOM 231 CA CYS A 18 1.529 -7.638 0.538 1.00 0.00 C ATOM 232 C CYS A 18 0.523 -8.767 0.335 1.00 0.00 C ATOM 233 O CYS A 18 0.901 -9.916 0.107 1.00 0.00 O ATOM 234 CB CYS A 18 1.599 -7.263 2.020 1.00 0.00 C ATOM 235 SG CYS A 18 0.081 -6.489 2.663 1.00 0.00 S ATOM 0 H CYS A 18 0.299 -6.024 0.014 1.00 0.00 H new ATOM 0 HA CYS A 18 2.509 -7.985 0.211 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.811 -8.160 2.601 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.435 -6.580 2.172 1.00 0.00 H new ATOM 0 HG CYS A 18 0.236 -6.210 3.923 1.00 0.00 H new ATOM 240 N GLY A 19 -0.760 -8.431 0.418 1.00 0.00 N ATOM 241 CA GLY A 19 -1.801 -9.427 0.241 1.00 0.00 C ATOM 242 C GLY A 19 -2.784 -9.450 1.395 1.00 0.00 C ATOM 243 O GLY A 19 -3.494 -10.435 1.596 1.00 0.00 O ATOM 0 H GLY A 19 -1.098 -7.487 0.605 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.338 -9.226 -0.686 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.344 -10.411 0.137 1.00 0.00 H new ATOM 247 N LYS A 20 -2.826 -8.361 2.156 1.00 0.00 N ATOM 248 CA LYS A 20 -3.729 -8.259 3.296 1.00 0.00 C ATOM 249 C LYS A 20 -5.129 -7.854 2.847 1.00 0.00 C ATOM 250 O LYS A 20 -5.402 -7.748 1.651 1.00 0.00 O ATOM 251 CB LYS A 20 -3.193 -7.243 4.308 1.00 0.00 C ATOM 252 CG LYS A 20 -2.257 -7.848 5.340 1.00 0.00 C ATOM 253 CD LYS A 20 -2.070 -6.925 6.532 1.00 0.00 C ATOM 254 CE LYS A 20 -3.112 -7.188 7.609 1.00 0.00 C ATOM 255 NZ LYS A 20 -3.040 -6.185 8.707 1.00 0.00 N ATOM 0 H LYS A 20 -2.245 -7.537 2.003 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.788 -9.239 3.770 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.668 -6.452 3.773 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.034 -6.776 4.822 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.656 -8.804 5.678 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.290 -8.051 4.881 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.072 -7.064 6.948 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.137 -5.888 6.204 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.107 -7.169 7.164 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.966 -8.187 8.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.766 -6.399 9.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.099 -6.221 9.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.205 -5.234 8.320 1.00 0.00 H new ATOM 269 N VAL A 21 -6.014 -7.629 3.813 1.00 0.00 N ATOM 270 CA VAL A 21 -7.386 -7.233 3.517 1.00 0.00 C ATOM 271 C VAL A 21 -7.930 -6.295 4.588 1.00 0.00 C ATOM 272 O VAL A 21 -7.458 -6.292 5.725 1.00 0.00 O ATOM 273 CB VAL A 21 -8.311 -8.459 3.404 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.109 -9.160 2.070 1.00 0.00 C ATOM 275 CG2 VAL A 21 -8.069 -9.417 4.561 1.00 0.00 C ATOM 0 H VAL A 21 -5.805 -7.714 4.808 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.367 -6.713 2.559 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.345 -8.118 3.454 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.771 -10.024 2.009 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.337 -8.470 1.258 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.074 -9.490 1.986 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.731 -10.278 4.465 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.032 -9.753 4.544 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.270 -8.908 5.503 1.00 0.00 H new ATOM 285 N PHE A 22 -8.928 -5.499 4.217 1.00 0.00 N ATOM 286 CA PHE A 22 -9.538 -4.555 5.147 1.00 0.00 C ATOM 287 C PHE A 22 -11.043 -4.460 4.915 1.00 0.00 C ATOM 288 O PHE A 22 -11.562 -4.963 3.918 1.00 0.00 O ATOM 289 CB PHE A 22 -8.899 -3.173 4.996 1.00 0.00 C ATOM 290 CG PHE A 22 -7.397 -3.204 5.001 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.698 -3.723 3.923 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.685 -2.713 6.083 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.316 -3.753 3.926 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.303 -2.740 6.091 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.618 -3.260 5.011 1.00 0.00 C ATOM 0 H PHE A 22 -9.331 -5.489 3.280 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.366 -4.918 6.160 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.242 -2.722 4.065 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.244 -2.531 5.807 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.239 -4.108 3.071 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.216 -2.304 6.930 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.782 -4.162 3.081 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.760 -2.355 6.941 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.538 -3.281 5.015 1.00 0.00 H new ATOM 305 N SER A 23 -11.739 -3.810 5.843 1.00 0.00 N ATOM 306 CA SER A 23 -13.185 -3.652 5.743 1.00 0.00 C ATOM 307 C SER A 23 -13.541 -2.392 4.959 1.00 0.00 C ATOM 308 O SER A 23 -14.522 -2.367 4.216 1.00 0.00 O ATOM 309 CB SER A 23 -13.810 -3.592 7.138 1.00 0.00 C ATOM 310 OG SER A 23 -13.324 -2.479 7.867 1.00 0.00 O ATOM 0 H SER A 23 -11.325 -3.385 6.672 1.00 0.00 H new ATOM 0 HA SER A 23 -13.584 -4.515 5.210 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.895 -3.528 7.051 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.587 -4.511 7.680 1.00 0.00 H new ATOM 0 HG SER A 23 -13.740 -2.462 8.754 1.00 0.00 H new ATOM 316 N ARG A 24 -12.736 -1.349 5.131 1.00 0.00 N ATOM 317 CA ARG A 24 -12.965 -0.085 4.442 1.00 0.00 C ATOM 318 C ARG A 24 -11.754 0.302 3.598 1.00 0.00 C ATOM 319 O ARG A 24 -10.613 0.186 4.043 1.00 0.00 O ATOM 320 CB ARG A 24 -13.271 1.023 5.451 1.00 0.00 C ATOM 321 CG ARG A 24 -14.437 0.703 6.373 1.00 0.00 C ATOM 322 CD ARG A 24 -15.025 1.964 6.985 1.00 0.00 C ATOM 323 NE ARG A 24 -14.315 2.367 8.196 1.00 0.00 N ATOM 324 CZ ARG A 24 -14.296 3.613 8.656 1.00 0.00 C ATOM 325 NH1 ARG A 24 -14.946 4.572 8.011 1.00 0.00 N ATOM 326 NH2 ARG A 24 -13.627 3.902 9.765 1.00 0.00 N ATOM 0 H ARG A 24 -11.919 -1.354 5.742 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.822 -0.212 3.781 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.382 1.209 6.054 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.488 1.945 4.911 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.209 0.174 5.815 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.102 0.034 7.166 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.986 2.773 6.256 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.076 1.797 7.220 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.806 1.653 8.717 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.463 4.354 7.159 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.929 5.528 8.367 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.127 3.167 10.265 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.613 4.859 10.117 1.00 0.00 H new ATOM 340 N ASN A 25 -12.012 0.760 2.377 1.00 0.00 N ATOM 341 CA ASN A 25 -10.943 1.162 1.470 1.00 0.00 C ATOM 342 C ASN A 25 -10.072 2.244 2.102 1.00 0.00 C ATOM 343 O ASN A 25 -8.865 2.298 1.869 1.00 0.00 O ATOM 344 CB ASN A 25 -11.529 1.670 0.151 1.00 0.00 C ATOM 345 CG ASN A 25 -12.510 0.688 -0.461 1.00 0.00 C ATOM 346 OD1 ASN A 25 -13.709 0.738 -0.186 1.00 0.00 O ATOM 347 ND2 ASN A 25 -12.002 -0.211 -1.297 1.00 0.00 N ATOM 0 H ASN A 25 -12.952 0.862 1.993 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.321 0.289 1.272 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -12.031 2.622 0.322 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.720 1.859 -0.554 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.613 -0.897 -1.740 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.001 -0.215 -1.495 1.00 0.00 H new ATOM 354 N SER A 26 -10.693 3.104 2.903 1.00 0.00 N ATOM 355 CA SER A 26 -9.976 4.186 3.566 1.00 0.00 C ATOM 356 C SER A 26 -8.940 3.634 4.540 1.00 0.00 C ATOM 357 O SER A 26 -7.991 4.325 4.910 1.00 0.00 O ATOM 358 CB SER A 26 -10.956 5.097 4.308 1.00 0.00 C ATOM 359 OG SER A 26 -11.886 5.682 3.413 1.00 0.00 O ATOM 0 H SER A 26 -11.692 3.072 3.108 1.00 0.00 H new ATOM 0 HA SER A 26 -9.458 4.767 2.803 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.488 4.523 5.066 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.406 5.880 4.829 1.00 0.00 H new ATOM 0 HG SER A 26 -12.502 6.258 3.912 1.00 0.00 H new ATOM 365 N GLN A 27 -9.130 2.385 4.952 1.00 0.00 N ATOM 366 CA GLN A 27 -8.213 1.740 5.884 1.00 0.00 C ATOM 367 C GLN A 27 -7.146 0.946 5.136 1.00 0.00 C ATOM 368 O GLN A 27 -6.074 0.666 5.675 1.00 0.00 O ATOM 369 CB GLN A 27 -8.981 0.818 6.832 1.00 0.00 C ATOM 370 CG GLN A 27 -9.876 1.560 7.811 1.00 0.00 C ATOM 371 CD GLN A 27 -9.180 2.743 8.456 1.00 0.00 C ATOM 372 OE1 GLN A 27 -8.125 2.597 9.072 1.00 0.00 O ATOM 373 NE2 GLN A 27 -9.770 3.925 8.316 1.00 0.00 N ATOM 0 H GLN A 27 -9.911 1.800 4.655 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.719 2.518 6.466 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.591 0.132 6.244 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.269 0.212 7.392 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.768 1.908 7.290 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.208 0.871 8.588 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.645 4.000 7.797 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.348 4.757 8.728 1.00 0.00 H new ATOM 382 N LEU A 28 -7.447 0.586 3.894 1.00 0.00 N ATOM 383 CA LEU A 28 -6.514 -0.177 3.071 1.00 0.00 C ATOM 384 C LEU A 28 -5.534 0.750 2.358 1.00 0.00 C ATOM 385 O LEU A 28 -4.320 0.564 2.436 1.00 0.00 O ATOM 386 CB LEU A 28 -7.277 -1.018 2.046 1.00 0.00 C ATOM 387 CG LEU A 28 -6.520 -1.360 0.762 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.487 -2.446 1.025 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.488 -1.796 -0.328 1.00 0.00 C ATOM 0 H LEU A 28 -8.329 0.810 3.434 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.948 -0.840 3.726 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.581 -1.949 2.524 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.189 -0.486 1.776 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.999 -0.465 0.421 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.958 -2.677 0.100 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.775 -2.097 1.773 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.987 -3.343 1.390 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.932 -2.035 -1.234 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.037 -2.677 0.004 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.190 -0.988 -0.536 1.00 0.00 H new ATOM 401 N SER A 29 -6.070 1.749 1.664 1.00 0.00 N ATOM 402 CA SER A 29 -5.243 2.704 0.936 1.00 0.00 C ATOM 403 C SER A 29 -4.139 3.260 1.830 1.00 0.00 C ATOM 404 O SER A 29 -2.986 3.367 1.416 1.00 0.00 O ATOM 405 CB SER A 29 -6.104 3.848 0.397 1.00 0.00 C ATOM 406 OG SER A 29 -5.439 4.537 -0.648 1.00 0.00 O ATOM 0 H SER A 29 -7.073 1.918 1.591 1.00 0.00 H new ATOM 0 HA SER A 29 -4.779 2.182 0.099 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.052 3.453 0.031 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.338 4.543 1.204 1.00 0.00 H new ATOM 0 HG SER A 29 -6.010 5.262 -0.977 1.00 0.00 H new ATOM 412 N GLN A 30 -4.503 3.612 3.059 1.00 0.00 N ATOM 413 CA GLN A 30 -3.544 4.158 4.012 1.00 0.00 C ATOM 414 C GLN A 30 -2.455 3.140 4.332 1.00 0.00 C ATOM 415 O GLN A 30 -1.376 3.497 4.807 1.00 0.00 O ATOM 416 CB GLN A 30 -4.256 4.582 5.298 1.00 0.00 C ATOM 417 CG GLN A 30 -4.746 3.412 6.136 1.00 0.00 C ATOM 418 CD GLN A 30 -4.897 3.768 7.602 1.00 0.00 C ATOM 419 OE1 GLN A 30 -4.635 4.900 8.009 1.00 0.00 O ATOM 420 NE2 GLN A 30 -5.323 2.800 8.406 1.00 0.00 N ATOM 0 H GLN A 30 -5.454 3.529 3.418 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.077 5.032 3.558 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.576 5.188 5.897 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.105 5.215 5.041 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.705 3.069 5.749 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.047 2.581 6.038 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.529 1.876 8.027 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.444 2.981 9.402 1.00 0.00 H new ATOM 429 N HIS A 31 -2.744 1.869 4.070 1.00 0.00 N ATOM 430 CA HIS A 31 -1.789 0.798 4.330 1.00 0.00 C ATOM 431 C HIS A 31 -0.955 0.501 3.087 1.00 0.00 C ATOM 432 O HIS A 31 0.261 0.331 3.171 1.00 0.00 O ATOM 433 CB HIS A 31 -2.518 -0.466 4.783 1.00 0.00 C ATOM 434 CG HIS A 31 -1.694 -1.711 4.660 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.755 -2.088 5.597 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.673 -2.667 3.702 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.191 -3.221 5.220 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.731 -3.594 4.074 1.00 0.00 N ATOM 0 H HIS A 31 -3.632 1.556 3.678 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.120 1.126 5.125 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.826 -0.345 5.822 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.427 -0.582 4.193 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.283 -2.695 2.811 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.581 -3.752 5.757 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.488 -4.435 3.550 1.00 0.00 H new ATOM 446 N GLN A 32 -1.617 0.439 1.937 1.00 0.00 N ATOM 447 CA GLN A 32 -0.937 0.160 0.678 1.00 0.00 C ATOM 448 C GLN A 32 0.206 1.144 0.447 1.00 0.00 C ATOM 449 O GLN A 32 1.151 0.853 -0.286 1.00 0.00 O ATOM 450 CB GLN A 32 -1.926 0.227 -0.487 1.00 0.00 C ATOM 451 CG GLN A 32 -2.940 -0.905 -0.489 1.00 0.00 C ATOM 452 CD GLN A 32 -4.114 -0.635 -1.410 1.00 0.00 C ATOM 453 OE1 GLN A 32 -4.503 0.514 -1.619 1.00 0.00 O ATOM 454 NE2 GLN A 32 -4.685 -1.696 -1.969 1.00 0.00 N ATOM 0 H GLN A 32 -2.624 0.578 1.851 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.521 -0.846 0.734 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.456 1.179 -0.449 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.371 0.209 -1.425 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.448 -1.828 -0.795 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.307 -1.061 0.525 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.330 -2.631 -1.768 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.478 -1.576 -2.599 1.00 0.00 H new ATOM 463 N LYS A 33 0.112 2.309 1.078 1.00 0.00 N ATOM 464 CA LYS A 33 1.138 3.337 0.943 1.00 0.00 C ATOM 465 C LYS A 33 2.368 2.991 1.776 1.00 0.00 C ATOM 466 O LYS A 33 3.468 3.474 1.505 1.00 0.00 O ATOM 467 CB LYS A 33 0.585 4.698 1.373 1.00 0.00 C ATOM 468 CG LYS A 33 0.000 4.702 2.775 1.00 0.00 C ATOM 469 CD LYS A 33 -0.215 6.117 3.285 1.00 0.00 C ATOM 470 CE LYS A 33 -1.334 6.818 2.531 1.00 0.00 C ATOM 471 NZ LYS A 33 -0.825 7.545 1.335 1.00 0.00 N ATOM 0 H LYS A 33 -0.664 2.565 1.688 1.00 0.00 H new ATOM 0 HA LYS A 33 1.432 3.385 -0.105 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.383 5.438 1.319 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.185 5.008 0.666 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.949 4.166 2.776 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.668 4.168 3.451 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.453 6.089 4.348 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.708 6.687 3.180 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.078 6.085 2.221 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.836 7.520 3.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.984 8.566 1.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.193 7.364 1.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.328 7.214 0.487 1.00 0.00 H new