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 -11:sc= -2.73 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= 0.814 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.18 K(o=-4.1,f=-7.1!) 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= -1.68 K(o=-1.7,f=-2.9!) 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= -0.469 K(o=-0.47,f=-1.7!) 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= -0.0741 X(o=-0.074,f=0) USER MOD Single : A 32 GLN :FLIP amide:sc= -1.4 F(o=-2.8!,f=-1.4) USER MOD Single : A 33 LYS NZ :NH3+ -167:sc=-0.00525 (180deg=-0.14) USER MOD ----------------------------------------------------------------- ATOM 148 N TYR A 13 -11.074 -5.400 -0.501 1.00 0.00 N ATOM 149 CA TYR A 13 -9.871 -4.713 -0.957 1.00 0.00 C ATOM 150 C TYR A 13 -8.616 -5.425 -0.461 1.00 0.00 C ATOM 151 O TYR A 13 -8.194 -5.242 0.682 1.00 0.00 O ATOM 152 CB TYR A 13 -9.873 -3.262 -0.474 1.00 0.00 C ATOM 153 CG TYR A 13 -11.236 -2.610 -0.521 1.00 0.00 C ATOM 154 CD1 TYR A 13 -12.021 -2.677 -1.666 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.739 -1.927 0.580 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.267 -2.082 -1.713 1.00 0.00 C ATOM 157 CE2 TYR A 13 -12.985 -1.331 0.542 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.744 -1.410 -0.607 1.00 0.00 C ATOM 159 OH TYR A 13 -14.986 -0.817 -0.650 1.00 0.00 O ATOM 0 HA TYR A 13 -9.867 -4.726 -2.047 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.498 -3.228 0.549 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.181 -2.683 -1.086 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.651 -3.203 -2.534 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.146 -1.861 1.480 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.864 -2.143 -2.611 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.363 -0.806 1.407 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.173 -0.386 0.210 1.00 0.00 H new ATOM 169 N LYS A 14 -8.022 -6.237 -1.328 1.00 0.00 N ATOM 170 CA LYS A 14 -6.814 -6.977 -0.981 1.00 0.00 C ATOM 171 C LYS A 14 -5.566 -6.180 -1.347 1.00 0.00 C ATOM 172 O LYS A 14 -5.399 -5.758 -2.492 1.00 0.00 O ATOM 173 CB LYS A 14 -6.797 -8.330 -1.696 1.00 0.00 C ATOM 174 CG LYS A 14 -5.649 -9.228 -1.269 1.00 0.00 C ATOM 175 CD LYS A 14 -5.363 -10.300 -2.308 1.00 0.00 C ATOM 176 CE LYS A 14 -3.925 -10.786 -2.226 1.00 0.00 C ATOM 177 NZ LYS A 14 -3.704 -12.007 -3.050 1.00 0.00 N ATOM 0 H LYS A 14 -8.358 -6.400 -2.277 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.815 -7.143 0.096 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.739 -8.844 -1.506 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.736 -8.163 -2.771 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.754 -8.626 -1.111 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.889 -9.699 -0.316 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.041 -11.141 -2.161 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.558 -9.904 -3.304 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.255 -9.995 -2.562 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.672 -10.998 -1.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.712 -12.307 -2.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.325 -12.770 -2.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.921 -11.798 -4.045 1.00 0.00 H new ATOM 191 N CYS A 15 -4.689 -5.980 -0.369 1.00 0.00 N ATOM 192 CA CYS A 15 -3.455 -5.236 -0.587 1.00 0.00 C ATOM 193 C CYS A 15 -2.520 -5.996 -1.523 1.00 0.00 C ATOM 194 O CYS A 15 -1.571 -6.641 -1.079 1.00 0.00 O ATOM 195 CB CYS A 15 -2.753 -4.968 0.746 1.00 0.00 C ATOM 196 SG CYS A 15 -1.518 -3.631 0.680 1.00 0.00 S ATOM 0 H CYS A 15 -4.811 -6.324 0.584 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.712 -4.284 -1.052 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.504 -4.718 1.496 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.264 -5.884 1.077 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.296 -3.306 -0.559 1.00 0.00 H new ATOM 201 N ASN A 16 -2.795 -5.914 -2.821 1.00 0.00 N ATOM 202 CA ASN A 16 -1.979 -6.595 -3.820 1.00 0.00 C ATOM 203 C ASN A 16 -0.500 -6.527 -3.452 1.00 0.00 C ATOM 204 O ASN A 16 0.287 -7.388 -3.843 1.00 0.00 O ATOM 205 CB ASN A 16 -2.202 -5.973 -5.200 1.00 0.00 C ATOM 206 CG ASN A 16 -1.728 -4.534 -5.269 1.00 0.00 C ATOM 207 OD1 ASN A 16 -0.527 -4.264 -5.283 1.00 0.00 O ATOM 208 ND2 ASN A 16 -2.672 -3.602 -5.312 1.00 0.00 N ATOM 0 H ASN A 16 -3.576 -5.383 -3.205 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.280 -7.642 -3.848 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.675 -6.562 -5.951 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.263 -6.016 -5.448 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.414 -2.616 -5.359 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.656 -3.871 -5.298 1.00 0.00 H new ATOM 215 N GLU A 17 -0.130 -5.497 -2.696 1.00 0.00 N ATOM 216 CA GLU A 17 1.254 -5.317 -2.276 1.00 0.00 C ATOM 217 C GLU A 17 1.716 -6.485 -1.408 1.00 0.00 C ATOM 218 O GLU A 17 2.561 -7.282 -1.818 1.00 0.00 O ATOM 219 CB GLU A 17 1.411 -4.004 -1.507 1.00 0.00 C ATOM 220 CG GLU A 17 1.433 -2.775 -2.400 1.00 0.00 C ATOM 221 CD GLU A 17 0.144 -2.596 -3.179 1.00 0.00 C ATOM 222 OE1 GLU A 17 -0.906 -3.077 -2.705 1.00 0.00 O ATOM 223 OE2 GLU A 17 0.186 -1.976 -4.262 1.00 0.00 O ATOM 0 H GLU A 17 -0.769 -4.776 -2.363 1.00 0.00 H new ATOM 0 HA GLU A 17 1.876 -5.283 -3.171 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.592 -3.910 -0.794 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.334 -4.039 -0.929 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.610 -1.890 -1.789 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.267 -2.852 -3.098 1.00 0.00 H new ATOM 230 N CYS A 18 1.155 -6.580 -0.207 1.00 0.00 N ATOM 231 CA CYS A 18 1.508 -7.648 0.720 1.00 0.00 C ATOM 232 C CYS A 18 0.545 -8.824 0.586 1.00 0.00 C ATOM 233 O CYS A 18 0.954 -9.984 0.630 1.00 0.00 O ATOM 234 CB CYS A 18 1.498 -7.127 2.159 1.00 0.00 C ATOM 235 SG CYS A 18 -0.019 -6.227 2.613 1.00 0.00 S ATOM 0 H CYS A 18 0.454 -5.930 0.147 1.00 0.00 H new ATOM 0 HA CYS A 18 2.512 -7.993 0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.626 -7.969 2.840 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.355 -6.469 2.302 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.245 -5.290 1.740 1.00 0.00 H new ATOM 240 N GLY A 19 -0.738 -8.516 0.424 1.00 0.00 N ATOM 241 CA GLY A 19 -1.740 -9.557 0.286 1.00 0.00 C ATOM 242 C GLY A 19 -2.714 -9.581 1.447 1.00 0.00 C ATOM 243 O GLY A 19 -3.346 -10.603 1.716 1.00 0.00 O ATOM 0 H GLY A 19 -1.102 -7.564 0.386 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.290 -9.407 -0.643 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.245 -10.525 0.210 1.00 0.00 H new ATOM 247 N LYS A 20 -2.837 -8.453 2.138 1.00 0.00 N ATOM 248 CA LYS A 20 -3.741 -8.348 3.277 1.00 0.00 C ATOM 249 C LYS A 20 -5.124 -7.881 2.833 1.00 0.00 C ATOM 250 O LYS A 20 -5.365 -7.666 1.645 1.00 0.00 O ATOM 251 CB LYS A 20 -3.174 -7.378 4.316 1.00 0.00 C ATOM 252 CG LYS A 20 -2.240 -8.037 5.317 1.00 0.00 C ATOM 253 CD LYS A 20 -2.073 -7.187 6.566 1.00 0.00 C ATOM 254 CE LYS A 20 -3.137 -7.507 7.605 1.00 0.00 C ATOM 255 NZ LYS A 20 -2.747 -7.033 8.962 1.00 0.00 N ATOM 0 H LYS A 20 -2.322 -7.598 1.929 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.837 -9.337 3.725 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.638 -6.580 3.802 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.999 -6.912 4.854 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.632 -9.016 5.592 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.267 -8.201 4.855 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.084 -7.356 6.993 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.129 -6.132 6.299 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.079 -7.042 7.315 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.307 -8.583 7.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.498 -7.270 9.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.861 -7.495 9.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.609 -6.002 8.943 1.00 0.00 H new ATOM 269 N VAL A 21 -6.028 -7.726 3.794 1.00 0.00 N ATOM 270 CA VAL A 21 -7.386 -7.283 3.502 1.00 0.00 C ATOM 271 C VAL A 21 -7.899 -6.336 4.582 1.00 0.00 C ATOM 272 O VAL A 21 -7.429 -6.361 5.719 1.00 0.00 O ATOM 273 CB VAL A 21 -8.352 -8.476 3.380 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.272 -9.088 1.990 1.00 0.00 C ATOM 275 CG2 VAL A 21 -8.050 -9.516 4.449 1.00 0.00 C ATOM 0 H VAL A 21 -5.845 -7.901 4.782 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.349 -6.757 2.548 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.369 -8.116 3.533 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.962 -9.930 1.923 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.541 -8.338 1.246 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.256 -9.436 1.803 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.742 -10.352 4.349 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.028 -9.874 4.329 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.164 -9.067 5.436 1.00 0.00 H new ATOM 285 N PHE A 22 -8.866 -5.501 4.217 1.00 0.00 N ATOM 286 CA PHE A 22 -9.444 -4.544 5.154 1.00 0.00 C ATOM 287 C PHE A 22 -10.952 -4.428 4.953 1.00 0.00 C ATOM 288 O PHE A 22 -11.476 -4.776 3.894 1.00 0.00 O ATOM 289 CB PHE A 22 -8.788 -3.172 4.985 1.00 0.00 C ATOM 290 CG PHE A 22 -7.287 -3.218 5.009 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.582 -3.809 3.972 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.581 -2.671 6.068 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.201 -3.853 3.992 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.199 -2.712 6.093 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.509 -3.303 5.053 1.00 0.00 C ATOM 0 H PHE A 22 -9.266 -5.467 3.279 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.257 -4.906 6.165 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.115 -2.736 4.041 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.136 -2.511 5.779 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.118 -4.240 3.139 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.116 -2.207 6.883 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.663 -4.317 3.178 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.660 -2.282 6.925 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.430 -3.335 5.069 1.00 0.00 H new ATOM 305 N SER A 23 -11.644 -3.937 5.976 1.00 0.00 N ATOM 306 CA SER A 23 -13.092 -3.779 5.914 1.00 0.00 C ATOM 307 C SER A 23 -13.477 -2.686 4.921 1.00 0.00 C ATOM 308 O SER A 23 -14.387 -2.861 4.111 1.00 0.00 O ATOM 309 CB SER A 23 -13.650 -3.444 7.299 1.00 0.00 C ATOM 310 OG SER A 23 -14.994 -3.004 7.214 1.00 0.00 O ATOM 0 H SER A 23 -11.225 -3.642 6.858 1.00 0.00 H new ATOM 0 HA SER A 23 -13.521 -4.722 5.575 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.592 -4.323 7.940 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.039 -2.670 7.763 1.00 0.00 H new ATOM 0 HG SER A 23 -15.328 -2.798 8.112 1.00 0.00 H new ATOM 316 N ARG A 24 -12.777 -1.559 4.990 1.00 0.00 N ATOM 317 CA ARG A 24 -13.045 -0.437 4.099 1.00 0.00 C ATOM 318 C ARG A 24 -11.783 -0.027 3.346 1.00 0.00 C ATOM 319 O ARG A 24 -10.672 -0.389 3.733 1.00 0.00 O ATOM 320 CB ARG A 24 -13.588 0.753 4.892 1.00 0.00 C ATOM 321 CG ARG A 24 -14.813 0.420 5.728 1.00 0.00 C ATOM 322 CD ARG A 24 -16.090 0.523 4.910 1.00 0.00 C ATOM 323 NE ARG A 24 -17.213 -0.147 5.562 1.00 0.00 N ATOM 324 CZ ARG A 24 -18.360 -0.421 4.951 1.00 0.00 C ATOM 325 NH1 ARG A 24 -18.536 -0.085 3.681 1.00 0.00 N ATOM 326 NH2 ARG A 24 -19.334 -1.034 5.611 1.00 0.00 N ATOM 0 H ARG A 24 -12.020 -1.399 5.654 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.794 -0.753 3.373 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.803 1.131 5.547 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.839 1.556 4.199 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.717 -0.589 6.130 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.869 1.098 6.579 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.336 1.573 4.753 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.927 0.083 3.926 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.110 -0.419 6.540 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.789 0.386 3.170 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -19.418 -0.297 3.215 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -19.202 -1.295 6.588 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -20.215 -1.244 5.141 1.00 0.00 H new ATOM 340 N ASN A 25 -11.962 0.730 2.268 1.00 0.00 N ATOM 341 CA ASN A 25 -10.838 1.189 1.460 1.00 0.00 C ATOM 342 C ASN A 25 -10.073 2.300 2.173 1.00 0.00 C ATOM 343 O ASN A 25 -8.846 2.365 2.105 1.00 0.00 O ATOM 344 CB ASN A 25 -11.330 1.685 0.099 1.00 0.00 C ATOM 345 CG ASN A 25 -10.246 2.405 -0.680 1.00 0.00 C ATOM 346 OD1 ASN A 25 -9.877 3.533 -0.352 1.00 0.00 O ATOM 347 ND2 ASN A 25 -9.732 1.755 -1.717 1.00 0.00 N ATOM 0 H ASN A 25 -12.875 1.039 1.934 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.163 0.346 1.310 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.691 0.838 -0.484 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -12.176 2.356 0.244 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.000 2.189 -2.279 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.069 0.821 -1.952 1.00 0.00 H new ATOM 354 N SER A 26 -10.807 3.171 2.857 1.00 0.00 N ATOM 355 CA SER A 26 -10.199 4.282 3.580 1.00 0.00 C ATOM 356 C SER A 26 -9.202 3.774 4.618 1.00 0.00 C ATOM 357 O SER A 26 -8.342 4.519 5.084 1.00 0.00 O ATOM 358 CB SER A 26 -11.277 5.126 4.262 1.00 0.00 C ATOM 359 OG SER A 26 -11.905 5.996 3.337 1.00 0.00 O ATOM 0 H SER A 26 -11.824 3.129 2.926 1.00 0.00 H new ATOM 0 HA SER A 26 -9.664 4.902 2.860 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.022 4.472 4.715 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.831 5.708 5.069 1.00 0.00 H new ATOM 0 HG SER A 26 -12.591 6.523 3.797 1.00 0.00 H new ATOM 365 N GLN A 27 -9.327 2.499 4.974 1.00 0.00 N ATOM 366 CA GLN A 27 -8.439 1.891 5.957 1.00 0.00 C ATOM 367 C GLN A 27 -7.294 1.152 5.273 1.00 0.00 C ATOM 368 O GLN A 27 -6.225 0.965 5.855 1.00 0.00 O ATOM 369 CB GLN A 27 -9.219 0.928 6.854 1.00 0.00 C ATOM 370 CG GLN A 27 -10.105 1.628 7.872 1.00 0.00 C ATOM 371 CD GLN A 27 -10.806 0.656 8.801 1.00 0.00 C ATOM 372 OE1 GLN A 27 -10.162 -0.103 9.525 1.00 0.00 O ATOM 373 NE2 GLN A 27 -12.134 0.675 8.785 1.00 0.00 N ATOM 0 H GLN A 27 -10.034 1.868 4.596 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.018 2.688 6.570 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.837 0.283 6.230 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.515 0.283 7.380 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.500 2.317 8.462 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.851 2.227 7.349 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.627 1.321 8.169 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -12.660 0.044 9.389 1.00 0.00 H new ATOM 382 N LEU A 28 -7.524 0.733 4.033 1.00 0.00 N ATOM 383 CA LEU A 28 -6.511 0.014 3.268 1.00 0.00 C ATOM 384 C LEU A 28 -5.545 0.984 2.596 1.00 0.00 C ATOM 385 O LEU A 28 -4.329 0.804 2.654 1.00 0.00 O ATOM 386 CB LEU A 28 -7.175 -0.874 2.214 1.00 0.00 C ATOM 387 CG LEU A 28 -6.312 -1.244 1.008 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.297 -2.311 1.385 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.183 -1.718 -0.146 1.00 0.00 C ATOM 0 H LEU A 28 -8.403 0.879 3.536 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.946 -0.612 3.959 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.502 -1.795 2.697 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.070 -0.368 1.853 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.771 -0.354 0.687 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.692 -2.562 0.514 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.652 -1.935 2.179 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.819 -3.203 1.733 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.552 -1.977 -0.996 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.752 -2.595 0.164 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.870 -0.922 -0.434 1.00 0.00 H new ATOM 401 N SER A 29 -6.095 2.014 1.961 1.00 0.00 N ATOM 402 CA SER A 29 -5.281 3.013 1.277 1.00 0.00 C ATOM 403 C SER A 29 -4.179 3.536 2.193 1.00 0.00 C ATOM 404 O SER A 29 -3.021 3.638 1.791 1.00 0.00 O ATOM 405 CB SER A 29 -6.156 4.173 0.799 1.00 0.00 C ATOM 406 OG SER A 29 -5.376 5.172 0.165 1.00 0.00 O ATOM 0 H SER A 29 -7.100 2.179 1.906 1.00 0.00 H new ATOM 0 HA SER A 29 -4.816 2.538 0.413 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.911 3.802 0.106 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.687 4.605 1.647 1.00 0.00 H new ATOM 0 HG SER A 29 -5.958 5.902 -0.133 1.00 0.00 H new ATOM 412 N GLN A 30 -4.550 3.866 3.426 1.00 0.00 N ATOM 413 CA GLN A 30 -3.593 4.380 4.399 1.00 0.00 C ATOM 414 C GLN A 30 -2.536 3.331 4.729 1.00 0.00 C ATOM 415 O GLN A 30 -1.488 3.647 5.293 1.00 0.00 O ATOM 416 CB GLN A 30 -4.316 4.812 5.677 1.00 0.00 C ATOM 417 CG GLN A 30 -4.953 3.659 6.435 1.00 0.00 C ATOM 418 CD GLN A 30 -5.157 3.969 7.905 1.00 0.00 C ATOM 419 OE1 GLN A 30 -4.211 3.949 8.692 1.00 0.00 O ATOM 420 NE2 GLN A 30 -6.397 4.258 8.282 1.00 0.00 N ATOM 0 H GLN A 30 -5.505 3.787 3.775 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.096 5.245 3.961 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.607 5.319 6.332 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.088 5.538 5.420 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.914 3.418 5.982 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.324 2.774 6.338 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.151 4.263 7.595 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.596 4.475 9.259 1.00 0.00 H new ATOM 429 N HIS A 31 -2.818 2.081 4.373 1.00 0.00 N ATOM 430 CA HIS A 31 -1.890 0.986 4.631 1.00 0.00 C ATOM 431 C HIS A 31 -1.000 0.731 3.419 1.00 0.00 C ATOM 432 O HIS A 31 0.223 0.668 3.539 1.00 0.00 O ATOM 433 CB HIS A 31 -2.658 -0.286 4.991 1.00 0.00 C ATOM 434 CG HIS A 31 -1.867 -1.542 4.788 1.00 0.00 C ATOM 435 ND1 HIS A 31 -1.075 -2.100 5.769 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.750 -2.349 3.708 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.504 -3.195 5.301 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.897 -3.369 4.052 1.00 0.00 N ATOM 0 H HIS A 31 -3.681 1.802 3.906 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.256 1.269 5.471 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.971 -0.228 6.033 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.565 -0.336 4.388 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.237 -2.216 2.753 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.170 -3.839 5.847 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.613 -4.136 3.442 1.00 0.00 H new ATOM 446 N GLN A 32 -1.623 0.584 2.254 1.00 0.00 N ATOM 447 CA GLN A 32 -0.886 0.334 1.021 1.00 0.00 C ATOM 448 C GLN A 32 0.279 1.308 0.876 1.00 0.00 C ATOM 449 O GLN A 32 1.336 0.955 0.352 1.00 0.00 O ATOM 450 CB GLN A 32 -1.817 0.451 -0.187 1.00 0.00 C ATOM 451 CG GLN A 32 -3.062 -0.415 -0.082 1.00 0.00 C ATOM 452 CD GLN A 32 -3.970 -0.282 -1.288 1.00 0.00 C ATOM 453 OE1 GLN A 32 -4.493 -1.406 -1.764 1.00 0.00 O flip ATOM 454 NE2 GLN A 32 -4.199 0.820 -1.788 1.00 0.00 N flip ATOM 0 H GLN A 32 -2.635 0.634 2.138 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.486 -0.679 1.066 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.118 1.492 -0.304 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.267 0.175 -1.087 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.766 -1.458 0.031 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.615 -0.141 0.816 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.776 1.658 -1.390 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.812 0.894 -2.600 1.00 0.00 H new ATOM 463 N LYS A 33 0.079 2.535 1.343 1.00 0.00 N ATOM 464 CA LYS A 33 1.112 3.561 1.267 1.00 0.00 C ATOM 465 C LYS A 33 2.446 3.029 1.781 1.00 0.00 C ATOM 466 O LYS A 33 3.510 3.441 1.317 1.00 0.00 O ATOM 467 CB LYS A 33 0.697 4.793 2.075 1.00 0.00 C ATOM 468 CG LYS A 33 0.625 4.543 3.571 1.00 0.00 C ATOM 469 CD LYS A 33 -0.023 5.708 4.300 1.00 0.00 C ATOM 470 CE LYS A 33 0.862 6.945 4.273 1.00 0.00 C ATOM 471 NZ LYS A 33 2.084 6.770 5.107 1.00 0.00 N ATOM 0 H LYS A 33 -0.790 2.844 1.779 1.00 0.00 H new ATOM 0 HA LYS A 33 1.232 3.843 0.221 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.406 5.598 1.883 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.277 5.136 1.725 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.057 3.632 3.762 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.629 4.381 3.963 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.984 5.937 3.840 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.224 5.425 5.333 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.152 7.162 3.245 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.296 7.804 4.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.546 7.692 5.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.819 6.375 6.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.741 6.121 4.628 1.00 0.00 H new