USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=9 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 10:sc= -2.67 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= 1.41 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.35 K(o=-2.6,f=-7.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 162:sc= 0.163 (180deg=0.0681) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 20 LYS NZ :NH3+ 145:sc= -0.376 (180deg=-1.58!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.136 K(o=-0.14,f=-0.66) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.765 F(o=-2.2,f=-0.77) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 148 N TYR A 13 -11.287 -5.509 0.561 1.00 0.00 N ATOM 149 CA TYR A 13 -10.215 -5.195 -0.375 1.00 0.00 C ATOM 150 C TYR A 13 -8.986 -6.058 -0.105 1.00 0.00 C ATOM 151 O TYR A 13 -8.902 -6.737 0.918 1.00 0.00 O ATOM 152 CB TYR A 13 -9.842 -3.714 -0.279 1.00 0.00 C ATOM 153 CG TYR A 13 -10.971 -2.781 -0.654 1.00 0.00 C ATOM 154 CD1 TYR A 13 -12.043 -2.575 0.207 1.00 0.00 C ATOM 155 CD2 TYR A 13 -10.967 -2.105 -1.868 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.077 -1.723 -0.131 1.00 0.00 C ATOM 157 CE2 TYR A 13 -11.996 -1.251 -2.214 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.048 -1.063 -1.342 1.00 0.00 C ATOM 159 OH TYR A 13 -14.076 -0.214 -1.684 1.00 0.00 O ATOM 0 HA TYR A 13 -10.573 -5.408 -1.382 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.522 -3.494 0.740 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.989 -3.520 -0.930 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -12.068 -3.090 1.156 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.145 -2.250 -2.553 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.903 -1.575 0.549 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.977 -0.734 -3.162 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.902 0.171 -2.568 1.00 0.00 H new ATOM 169 N LYS A 14 -8.034 -6.027 -1.032 1.00 0.00 N ATOM 170 CA LYS A 14 -6.808 -6.804 -0.896 1.00 0.00 C ATOM 171 C LYS A 14 -5.591 -5.974 -1.293 1.00 0.00 C ATOM 172 O LYS A 14 -5.548 -5.399 -2.381 1.00 0.00 O ATOM 173 CB LYS A 14 -6.881 -8.066 -1.758 1.00 0.00 C ATOM 174 CG LYS A 14 -5.910 -9.153 -1.330 1.00 0.00 C ATOM 175 CD LYS A 14 -5.615 -10.117 -2.467 1.00 0.00 C ATOM 176 CE LYS A 14 -4.331 -10.894 -2.220 1.00 0.00 C ATOM 177 NZ LYS A 14 -4.458 -11.821 -1.061 1.00 0.00 N ATOM 0 H LYS A 14 -8.088 -5.472 -1.886 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.704 -7.092 0.150 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.896 -8.462 -1.722 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.680 -7.799 -2.796 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.981 -8.698 -0.988 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.326 -9.702 -0.485 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.446 -10.813 -2.581 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.532 -9.564 -3.402 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.073 -11.463 -3.113 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.513 -10.196 -2.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.704 -12.536 -1.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.374 -11.283 -0.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.385 -12.292 -1.093 1.00 0.00 H new ATOM 191 N CYS A 15 -4.604 -5.918 -0.406 1.00 0.00 N ATOM 192 CA CYS A 15 -3.385 -5.160 -0.664 1.00 0.00 C ATOM 193 C CYS A 15 -2.533 -5.845 -1.728 1.00 0.00 C ATOM 194 O CYS A 15 -1.811 -6.799 -1.441 1.00 0.00 O ATOM 195 CB CYS A 15 -2.578 -4.998 0.625 1.00 0.00 C ATOM 196 SG CYS A 15 -1.178 -3.841 0.485 1.00 0.00 S ATOM 0 H CYS A 15 -4.624 -6.389 0.499 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.671 -4.175 -1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.243 -4.653 1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.200 -5.974 0.929 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.253 -3.204 -0.646 1.00 0.00 H new ATOM 201 N ASN A 16 -2.624 -5.352 -2.959 1.00 0.00 N ATOM 202 CA ASN A 16 -1.862 -5.916 -4.067 1.00 0.00 C ATOM 203 C ASN A 16 -0.371 -5.939 -3.746 1.00 0.00 C ATOM 204 O ASN A 16 0.411 -6.602 -4.428 1.00 0.00 O ATOM 205 CB ASN A 16 -2.107 -5.111 -5.345 1.00 0.00 C ATOM 206 CG ASN A 16 -3.468 -5.393 -5.953 1.00 0.00 C ATOM 207 OD1 ASN A 16 -4.483 -4.860 -5.504 1.00 0.00 O ATOM 208 ND2 ASN A 16 -3.494 -6.234 -6.980 1.00 0.00 N ATOM 0 H ASN A 16 -3.218 -4.563 -3.214 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.199 -6.941 -4.221 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.025 -4.047 -5.123 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.331 -5.345 -6.073 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.380 -6.462 -7.430 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.628 -6.652 -7.319 1.00 0.00 H new ATOM 215 N GLU A 17 0.016 -5.211 -2.703 1.00 0.00 N ATOM 216 CA GLU A 17 1.413 -5.149 -2.292 1.00 0.00 C ATOM 217 C GLU A 17 1.811 -6.405 -1.523 1.00 0.00 C ATOM 218 O GLU A 17 2.650 -7.185 -1.976 1.00 0.00 O ATOM 219 CB GLU A 17 1.659 -3.910 -1.428 1.00 0.00 C ATOM 220 CG GLU A 17 1.049 -2.640 -1.997 1.00 0.00 C ATOM 221 CD GLU A 17 1.656 -2.249 -3.331 1.00 0.00 C ATOM 222 OE1 GLU A 17 2.876 -2.446 -3.509 1.00 0.00 O ATOM 223 OE2 GLU A 17 0.911 -1.745 -4.197 1.00 0.00 O ATOM 0 H GLU A 17 -0.618 -4.656 -2.128 1.00 0.00 H new ATOM 0 HA GLU A 17 2.026 -5.085 -3.191 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.251 -4.085 -0.433 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.733 -3.766 -1.311 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.025 -2.780 -2.118 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.187 -1.825 -1.286 1.00 0.00 H new ATOM 230 N CYS A 18 1.205 -6.595 -0.356 1.00 0.00 N ATOM 231 CA CYS A 18 1.495 -7.755 0.478 1.00 0.00 C ATOM 232 C CYS A 18 0.403 -8.812 0.338 1.00 0.00 C ATOM 233 O CYS A 18 0.689 -10.002 0.210 1.00 0.00 O ATOM 234 CB CYS A 18 1.629 -7.335 1.943 1.00 0.00 C ATOM 235 SG CYS A 18 0.216 -6.372 2.573 1.00 0.00 S ATOM 0 H CYS A 18 0.509 -5.959 0.034 1.00 0.00 H new ATOM 0 HA CYS A 18 2.438 -8.186 0.143 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.749 -8.228 2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.538 -6.745 2.059 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.042 -5.395 1.755 1.00 0.00 H new ATOM 240 N GLY A 19 -0.850 -8.368 0.363 1.00 0.00 N ATOM 241 CA GLY A 19 -1.965 -9.288 0.238 1.00 0.00 C ATOM 242 C GLY A 19 -3.006 -9.089 1.322 1.00 0.00 C ATOM 243 O GLY A 19 -4.085 -9.679 1.273 1.00 0.00 O ATOM 0 H GLY A 19 -1.113 -7.388 0.468 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.432 -9.157 -0.738 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.593 -10.312 0.279 1.00 0.00 H new ATOM 247 N LYS A 20 -2.682 -8.255 2.305 1.00 0.00 N ATOM 248 CA LYS A 20 -3.596 -7.979 3.407 1.00 0.00 C ATOM 249 C LYS A 20 -4.989 -7.642 2.886 1.00 0.00 C ATOM 250 O LYS A 20 -5.219 -7.604 1.677 1.00 0.00 O ATOM 251 CB LYS A 20 -3.065 -6.824 4.259 1.00 0.00 C ATOM 252 CG LYS A 20 -1.857 -7.196 5.103 1.00 0.00 C ATOM 253 CD LYS A 20 -2.269 -7.698 6.476 1.00 0.00 C ATOM 254 CE LYS A 20 -2.467 -9.206 6.482 1.00 0.00 C ATOM 255 NZ LYS A 20 -1.298 -9.921 5.901 1.00 0.00 N ATOM 0 H LYS A 20 -1.793 -7.758 2.361 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.665 -8.875 4.023 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.799 -5.993 3.605 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.861 -6.471 4.915 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.278 -7.965 4.592 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.207 -6.328 5.212 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.507 -7.427 7.207 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.193 -7.207 6.782 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.630 -9.547 7.504 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.364 -9.457 5.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.156 -10.820 6.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.474 -10.112 4.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.447 -9.331 5.998 1.00 0.00 H new ATOM 269 N VAL A 21 -5.916 -7.395 3.807 1.00 0.00 N ATOM 270 CA VAL A 21 -7.287 -7.058 3.440 1.00 0.00 C ATOM 271 C VAL A 21 -7.866 -6.011 4.385 1.00 0.00 C ATOM 272 O VAL A 21 -7.409 -5.860 5.518 1.00 0.00 O ATOM 273 CB VAL A 21 -8.193 -8.303 3.454 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.157 -9.005 2.105 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.780 -9.251 4.569 1.00 0.00 C ATOM 0 H VAL A 21 -5.743 -7.422 4.812 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.255 -6.653 2.429 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.218 -7.983 3.643 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.803 -9.882 2.134 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.506 -8.323 1.330 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.136 -9.314 1.883 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.431 -10.125 4.563 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.748 -9.567 4.415 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.864 -8.742 5.529 1.00 0.00 H new ATOM 285 N PHE A 22 -8.876 -5.289 3.910 1.00 0.00 N ATOM 286 CA PHE A 22 -9.519 -4.254 4.712 1.00 0.00 C ATOM 287 C PHE A 22 -10.979 -4.081 4.307 1.00 0.00 C ATOM 288 O PHE A 22 -11.283 -3.774 3.154 1.00 0.00 O ATOM 289 CB PHE A 22 -8.774 -2.926 4.561 1.00 0.00 C ATOM 290 CG PHE A 22 -7.284 -3.055 4.695 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.546 -3.737 3.742 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.621 -2.493 5.775 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.174 -3.857 3.864 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.250 -2.611 5.902 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.525 -3.293 4.944 1.00 0.00 C ATOM 0 H PHE A 22 -9.267 -5.401 2.974 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.485 -4.565 5.756 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.007 -2.497 3.587 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.139 -2.226 5.313 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.048 -4.180 2.894 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.182 -1.957 6.526 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.610 -4.392 3.114 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.746 -2.170 6.749 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.453 -3.385 5.040 1.00 0.00 H new ATOM 305 N SER A 23 -11.880 -4.280 5.263 1.00 0.00 N ATOM 306 CA SER A 23 -13.310 -4.151 5.006 1.00 0.00 C ATOM 307 C SER A 23 -13.596 -2.934 4.131 1.00 0.00 C ATOM 308 O SER A 23 -14.425 -2.991 3.222 1.00 0.00 O ATOM 309 CB SER A 23 -14.079 -4.037 6.324 1.00 0.00 C ATOM 310 OG SER A 23 -13.628 -2.929 7.083 1.00 0.00 O ATOM 0 H SER A 23 -11.645 -4.531 6.223 1.00 0.00 H new ATOM 0 HA SER A 23 -13.641 -5.045 4.477 1.00 0.00 H new ATOM 0 HB2 SER A 23 -15.144 -3.932 6.119 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.954 -4.953 6.902 1.00 0.00 H new ATOM 0 HG SER A 23 -14.136 -2.877 7.919 1.00 0.00 H new ATOM 316 N ARG A 24 -12.905 -1.835 4.412 1.00 0.00 N ATOM 317 CA ARG A 24 -13.085 -0.604 3.652 1.00 0.00 C ATOM 318 C ARG A 24 -11.790 -0.203 2.952 1.00 0.00 C ATOM 319 O ARG A 24 -10.703 -0.620 3.350 1.00 0.00 O ATOM 320 CB ARG A 24 -13.550 0.526 4.573 1.00 0.00 C ATOM 321 CG ARG A 24 -14.761 0.164 5.417 1.00 0.00 C ATOM 322 CD ARG A 24 -15.608 1.387 5.729 1.00 0.00 C ATOM 323 NE ARG A 24 -16.376 1.221 6.960 1.00 0.00 N ATOM 324 CZ ARG A 24 -17.098 2.191 7.513 1.00 0.00 C ATOM 325 NH1 ARG A 24 -17.150 3.388 6.946 1.00 0.00 N ATOM 326 NH2 ARG A 24 -17.770 1.963 8.634 1.00 0.00 N ATOM 0 H ARG A 24 -12.215 -1.771 5.161 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.848 -0.783 2.894 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.729 0.807 5.232 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.787 1.402 3.969 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.366 -0.574 4.890 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.432 -0.299 6.347 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.963 2.261 5.819 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.289 1.577 4.900 1.00 0.00 H new ATOM 0 HE ARG A 24 -16.358 0.311 7.421 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -16.635 3.567 6.084 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -17.705 4.130 7.372 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.733 1.043 9.073 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.323 2.708 9.057 1.00 0.00 H new ATOM 340 N ASN A 25 -11.915 0.608 1.907 1.00 0.00 N ATOM 341 CA ASN A 25 -10.755 1.065 1.150 1.00 0.00 C ATOM 342 C ASN A 25 -9.997 2.146 1.915 1.00 0.00 C ATOM 343 O ASN A 25 -8.777 2.263 1.800 1.00 0.00 O ATOM 344 CB ASN A 25 -11.189 1.600 -0.216 1.00 0.00 C ATOM 345 CG ASN A 25 -10.026 2.157 -1.015 1.00 0.00 C ATOM 346 OD1 ASN A 25 -9.021 1.479 -1.224 1.00 0.00 O ATOM 347 ND2 ASN A 25 -10.160 3.400 -1.465 1.00 0.00 N ATOM 0 H ASN A 25 -12.808 0.963 1.565 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.090 0.214 1.004 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.665 0.799 -0.782 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.937 2.380 -0.077 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.411 3.829 -2.008 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.012 3.925 -1.267 1.00 0.00 H new ATOM 354 N SER A 26 -10.730 2.934 2.695 1.00 0.00 N ATOM 355 CA SER A 26 -10.129 4.008 3.477 1.00 0.00 C ATOM 356 C SER A 26 -9.140 3.450 4.496 1.00 0.00 C ATOM 357 O SER A 26 -8.251 4.160 4.966 1.00 0.00 O ATOM 358 CB SER A 26 -11.213 4.817 4.191 1.00 0.00 C ATOM 359 OG SER A 26 -10.716 6.074 4.617 1.00 0.00 O ATOM 0 H SER A 26 -11.741 2.849 2.802 1.00 0.00 H new ATOM 0 HA SER A 26 -9.589 4.663 2.793 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.060 4.966 3.521 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.581 4.258 5.051 1.00 0.00 H new ATOM 0 HG SER A 26 -11.429 6.572 5.069 1.00 0.00 H new ATOM 365 N GLN A 27 -9.303 2.175 4.833 1.00 0.00 N ATOM 366 CA GLN A 27 -8.426 1.522 5.797 1.00 0.00 C ATOM 367 C GLN A 27 -7.302 0.772 5.090 1.00 0.00 C ATOM 368 O GLN A 27 -6.295 0.417 5.704 1.00 0.00 O ATOM 369 CB GLN A 27 -9.226 0.557 6.674 1.00 0.00 C ATOM 370 CG GLN A 27 -10.103 1.253 7.702 1.00 0.00 C ATOM 371 CD GLN A 27 -10.530 0.330 8.826 1.00 0.00 C ATOM 372 OE1 GLN A 27 -9.911 0.301 9.890 1.00 0.00 O ATOM 373 NE2 GLN A 27 -11.594 -0.431 8.596 1.00 0.00 N ATOM 0 H GLN A 27 -10.034 1.574 4.453 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.983 2.293 6.427 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.853 -0.066 6.036 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.535 -0.110 7.190 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.562 2.102 8.120 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.989 1.651 7.208 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.077 -0.375 7.699 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.928 -1.072 9.316 1.00 0.00 H new ATOM 382 N LEU A 28 -7.481 0.533 3.795 1.00 0.00 N ATOM 383 CA LEU A 28 -6.481 -0.175 3.003 1.00 0.00 C ATOM 384 C LEU A 28 -5.474 0.799 2.400 1.00 0.00 C ATOM 385 O LEU A 28 -4.265 0.578 2.468 1.00 0.00 O ATOM 386 CB LEU A 28 -7.159 -0.979 1.891 1.00 0.00 C ATOM 387 CG LEU A 28 -6.305 -1.268 0.656 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.261 -2.330 0.966 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.182 -1.704 -0.508 1.00 0.00 C ATOM 0 H LEU A 28 -8.309 0.819 3.272 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.947 -0.858 3.664 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.492 -1.929 2.308 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.052 -0.440 1.573 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.788 -0.351 0.372 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.663 -2.523 0.076 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.613 -1.980 1.770 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.758 -3.249 1.275 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.558 -1.905 -1.378 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.726 -2.608 -0.235 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.891 -0.911 -0.746 1.00 0.00 H new ATOM 401 N SER A 29 -5.981 1.878 1.812 1.00 0.00 N ATOM 402 CA SER A 29 -5.125 2.886 1.196 1.00 0.00 C ATOM 403 C SER A 29 -4.073 3.382 2.183 1.00 0.00 C ATOM 404 O SER A 29 -2.889 3.458 1.856 1.00 0.00 O ATOM 405 CB SER A 29 -5.966 4.062 0.696 1.00 0.00 C ATOM 406 OG SER A 29 -5.145 5.159 0.336 1.00 0.00 O ATOM 0 H SER A 29 -6.979 2.077 1.749 1.00 0.00 H new ATOM 0 HA SER A 29 -4.615 2.426 0.349 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.559 3.750 -0.164 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.667 4.368 1.472 1.00 0.00 H new ATOM 0 HG SER A 29 -5.706 5.897 0.018 1.00 0.00 H new ATOM 412 N GLN A 30 -4.515 3.718 3.390 1.00 0.00 N ATOM 413 CA GLN A 30 -3.611 4.208 4.425 1.00 0.00 C ATOM 414 C GLN A 30 -2.549 3.165 4.758 1.00 0.00 C ATOM 415 O GLN A 30 -1.532 3.476 5.379 1.00 0.00 O ATOM 416 CB GLN A 30 -4.396 4.574 5.685 1.00 0.00 C ATOM 417 CG GLN A 30 -5.043 3.380 6.368 1.00 0.00 C ATOM 418 CD GLN A 30 -5.941 3.783 7.521 1.00 0.00 C ATOM 419 OE1 GLN A 30 -6.665 4.776 7.442 1.00 0.00 O ATOM 420 NE2 GLN A 30 -5.899 3.013 8.602 1.00 0.00 N ATOM 0 H GLN A 30 -5.492 3.660 3.676 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.112 5.099 4.045 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.726 5.066 6.390 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.170 5.296 5.424 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.626 2.820 5.637 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.265 2.711 6.735 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.284 2.199 8.625 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.481 3.235 9.409 1.00 0.00 H new ATOM 429 N HIS A 31 -2.793 1.926 4.343 1.00 0.00 N ATOM 430 CA HIS A 31 -1.857 0.836 4.598 1.00 0.00 C ATOM 431 C HIS A 31 -0.911 0.645 3.416 1.00 0.00 C ATOM 432 O HIS A 31 0.307 0.600 3.585 1.00 0.00 O ATOM 433 CB HIS A 31 -2.615 -0.462 4.875 1.00 0.00 C ATOM 434 CG HIS A 31 -1.802 -1.695 4.629 1.00 0.00 C ATOM 435 ND1 HIS A 31 -1.069 -2.322 5.614 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.610 -2.418 3.501 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.460 -3.377 5.102 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.772 -3.458 3.821 1.00 0.00 N ATOM 0 H HIS A 31 -3.630 1.652 3.829 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.266 1.096 5.476 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.954 -0.461 5.911 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.506 -0.493 4.248 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.037 -2.215 2.530 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.184 -4.058 5.640 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.444 -4.176 3.175 1.00 0.00 H new ATOM 446 N GLN A 32 -1.482 0.532 2.220 1.00 0.00 N ATOM 447 CA GLN A 32 -0.689 0.343 1.011 1.00 0.00 C ATOM 448 C GLN A 32 0.471 1.332 0.961 1.00 0.00 C ATOM 449 O GLN A 32 1.561 1.003 0.492 1.00 0.00 O ATOM 450 CB GLN A 32 -1.568 0.506 -0.231 1.00 0.00 C ATOM 451 CG GLN A 32 -2.569 -0.622 -0.420 1.00 0.00 C ATOM 452 CD GLN A 32 -3.345 -0.501 -1.717 1.00 0.00 C ATOM 453 OE1 GLN A 32 -4.016 -1.579 -2.108 1.00 0.00 O flip ATOM 454 NE2 GLN A 32 -3.342 0.548 -2.360 1.00 0.00 N flip ATOM 0 H GLN A 32 -2.489 0.568 2.063 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.280 -0.667 1.028 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.107 1.451 -0.163 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.930 0.566 -1.112 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.043 -1.576 -0.403 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.267 -0.628 0.417 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.812 1.352 -2.022 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.869 0.614 -3.231 1.00 0.00 H new ATOM 463 N LYS A 33 0.230 2.545 1.446 1.00 0.00 N ATOM 464 CA LYS A 33 1.254 3.582 1.459 1.00 0.00 C ATOM 465 C LYS A 33 2.576 3.036 1.988 1.00 0.00 C ATOM 466 O LYS A 33 3.649 3.441 1.541 1.00 0.00 O ATOM 467 CB LYS A 33 0.800 4.766 2.315 1.00 0.00 C ATOM 468 CG LYS A 33 0.635 4.425 3.786 1.00 0.00 C ATOM 469 CD LYS A 33 -0.058 5.544 4.544 1.00 0.00 C ATOM 470 CE LYS A 33 0.315 5.533 6.019 1.00 0.00 C ATOM 471 NZ LYS A 33 -0.369 6.621 6.772 1.00 0.00 N ATOM 0 H LYS A 33 -0.667 2.834 1.836 1.00 0.00 H new ATOM 0 HA LYS A 33 1.405 3.920 0.434 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.525 5.574 2.217 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.148 5.140 1.929 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.058 3.506 3.885 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.613 4.236 4.228 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.214 6.504 4.106 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.138 5.441 4.440 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.051 4.569 6.453 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.395 5.643 6.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.089 6.580 7.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.097 7.543 6.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.399 6.501 6.696 1.00 0.00 H new