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 15 CYS SG : rot 179:sc= -1.35 USER MOD Set 1.2: A 18 CYS SG : rot -39:sc= -1.15 USER MOD Set 1.3: A 31 HIS : no HD1:sc=-0.00645 K(o=-2.5,f=-8.5!) 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= -0.286 X(o=-0.29,f=-0.05) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.236 USER MOD Single : A 25 ASN : amide:sc= -0.0732 K(o=-0.073,f=-0.62) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.675 K(o=-0.67,f=-1.9) USER MOD Single : A 32 GLN : amide:sc= -0.234 X(o=-0.23,f=-0.11) USER MOD Single : A 33 LYS NZ :NH3+ -140:sc= -0.0393 (180deg=-0.842) USER MOD ----------------------------------------------------------------- ATOM 148 N TYR A 13 -11.306 -5.539 0.013 1.00 0.00 N ATOM 149 CA TYR A 13 -10.143 -4.899 -0.592 1.00 0.00 C ATOM 150 C TYR A 13 -8.851 -5.555 -0.115 1.00 0.00 C ATOM 151 O TYR A 13 -8.386 -5.303 0.997 1.00 0.00 O ATOM 152 CB TYR A 13 -10.125 -3.407 -0.258 1.00 0.00 C ATOM 153 CG TYR A 13 -11.496 -2.769 -0.261 1.00 0.00 C ATOM 154 CD1 TYR A 13 -12.321 -2.853 -1.376 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.967 -2.083 0.852 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.574 -2.271 -1.383 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.219 -1.499 0.854 1.00 0.00 C ATOM 158 CZ TYR A 13 -14.018 -1.595 -0.266 1.00 0.00 C ATOM 159 OH TYR A 13 -15.266 -1.015 -0.268 1.00 0.00 O ATOM 0 HA TYR A 13 -10.213 -5.021 -1.673 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.671 -3.268 0.723 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.491 -2.890 -0.978 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.977 -3.382 -2.252 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.344 -2.005 1.730 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.202 -2.345 -2.258 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.570 -0.970 1.728 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.426 -0.579 0.595 1.00 0.00 H new ATOM 169 N LYS A 14 -8.274 -6.397 -0.965 1.00 0.00 N ATOM 170 CA LYS A 14 -7.033 -7.089 -0.634 1.00 0.00 C ATOM 171 C LYS A 14 -5.825 -6.315 -1.151 1.00 0.00 C ATOM 172 O LYS A 14 -5.730 -6.014 -2.342 1.00 0.00 O ATOM 173 CB LYS A 14 -7.040 -8.501 -1.224 1.00 0.00 C ATOM 174 CG LYS A 14 -5.680 -9.176 -1.199 1.00 0.00 C ATOM 175 CD LYS A 14 -4.891 -8.890 -2.466 1.00 0.00 C ATOM 176 CE LYS A 14 -3.952 -10.037 -2.809 1.00 0.00 C ATOM 177 NZ LYS A 14 -4.609 -11.049 -3.682 1.00 0.00 N ATOM 0 H LYS A 14 -8.646 -6.617 -1.889 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.961 -7.157 0.452 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.751 -9.114 -0.670 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.394 -8.454 -2.254 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.117 -8.829 -0.333 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.809 -10.252 -1.085 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.579 -8.722 -3.294 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.316 -7.973 -2.338 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.067 -9.645 -3.310 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.612 -10.515 -1.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.937 -11.814 -3.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.439 -11.442 -3.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.911 -10.598 -4.569 1.00 0.00 H new ATOM 191 N CYS A 15 -4.901 -5.998 -0.250 1.00 0.00 N ATOM 192 CA CYS A 15 -3.697 -5.261 -0.615 1.00 0.00 C ATOM 193 C CYS A 15 -2.898 -6.014 -1.675 1.00 0.00 C ATOM 194 O CYS A 15 -2.384 -7.103 -1.422 1.00 0.00 O ATOM 195 CB CYS A 15 -2.827 -5.021 0.620 1.00 0.00 C ATOM 196 SG CYS A 15 -1.375 -3.964 0.313 1.00 0.00 S ATOM 0 H CYS A 15 -4.963 -6.240 0.739 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.001 -4.300 -1.030 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.438 -4.564 1.398 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.488 -5.983 1.005 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.715 -3.801 1.421 1.00 0.00 H new ATOM 201 N ASN A 16 -2.800 -5.426 -2.863 1.00 0.00 N ATOM 202 CA ASN A 16 -2.064 -6.041 -3.961 1.00 0.00 C ATOM 203 C ASN A 16 -0.562 -5.826 -3.799 1.00 0.00 C ATOM 204 O ASN A 16 0.216 -6.102 -4.711 1.00 0.00 O ATOM 205 CB ASN A 16 -2.531 -5.466 -5.300 1.00 0.00 C ATOM 206 CG ASN A 16 -2.244 -6.399 -6.461 1.00 0.00 C ATOM 207 OD1 ASN A 16 -1.603 -6.013 -7.439 1.00 0.00 O ATOM 208 ND2 ASN A 16 -2.720 -7.634 -6.359 1.00 0.00 N ATOM 0 H ASN A 16 -3.221 -4.525 -3.090 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.263 -7.113 -3.943 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.602 -5.267 -5.253 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -2.036 -4.510 -5.474 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.560 -8.306 -7.109 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.246 -7.911 -5.530 1.00 0.00 H new ATOM 215 N GLU A 17 -0.164 -5.332 -2.630 1.00 0.00 N ATOM 216 CA GLU A 17 1.244 -5.080 -2.348 1.00 0.00 C ATOM 217 C GLU A 17 1.846 -6.216 -1.526 1.00 0.00 C ATOM 218 O GLU A 17 2.977 -6.640 -1.767 1.00 0.00 O ATOM 219 CB GLU A 17 1.409 -3.753 -1.604 1.00 0.00 C ATOM 220 CG GLU A 17 0.550 -2.631 -2.163 1.00 0.00 C ATOM 221 CD GLU A 17 1.118 -2.043 -3.440 1.00 0.00 C ATOM 222 OE1 GLU A 17 1.036 -2.716 -4.489 1.00 0.00 O ATOM 223 OE2 GLU A 17 1.644 -0.912 -3.391 1.00 0.00 O ATOM 0 H GLU A 17 -0.796 -5.099 -1.864 1.00 0.00 H new ATOM 0 HA GLU A 17 1.774 -5.023 -3.299 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.159 -3.902 -0.553 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.456 -3.452 -1.643 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.454 -3.009 -2.356 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.456 -1.844 -1.415 1.00 0.00 H new ATOM 230 N CYS A 18 1.083 -6.703 -0.554 1.00 0.00 N ATOM 231 CA CYS A 18 1.540 -7.788 0.306 1.00 0.00 C ATOM 232 C CYS A 18 0.564 -8.961 0.267 1.00 0.00 C ATOM 233 O CYS A 18 0.970 -10.117 0.157 1.00 0.00 O ATOM 234 CB CYS A 18 1.702 -7.294 1.745 1.00 0.00 C ATOM 235 SG CYS A 18 0.273 -6.355 2.374 1.00 0.00 S ATOM 0 H CYS A 18 0.145 -6.363 -0.342 1.00 0.00 H new ATOM 0 HA CYS A 18 2.507 -8.129 -0.065 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.874 -8.152 2.395 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.591 -6.666 1.804 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.196 -5.594 1.430 1.00 0.00 H new ATOM 240 N GLY A 19 -0.727 -8.653 0.356 1.00 0.00 N ATOM 241 CA GLY A 19 -1.741 -9.691 0.329 1.00 0.00 C ATOM 242 C GLY A 19 -2.745 -9.550 1.455 1.00 0.00 C ATOM 243 O GLY A 19 -3.603 -10.412 1.645 1.00 0.00 O ATOM 0 H GLY A 19 -1.088 -7.703 0.446 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.264 -9.658 -0.627 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.260 -10.667 0.396 1.00 0.00 H new ATOM 247 N LYS A 20 -2.639 -8.459 2.207 1.00 0.00 N ATOM 248 CA LYS A 20 -3.545 -8.207 3.322 1.00 0.00 C ATOM 249 C LYS A 20 -4.944 -7.865 2.820 1.00 0.00 C ATOM 250 O LYS A 20 -5.182 -7.799 1.614 1.00 0.00 O ATOM 251 CB LYS A 20 -3.011 -7.067 4.192 1.00 0.00 C ATOM 252 CG LYS A 20 -1.598 -7.299 4.698 1.00 0.00 C ATOM 253 CD LYS A 20 -1.596 -8.013 6.039 1.00 0.00 C ATOM 254 CE LYS A 20 -1.538 -9.523 5.867 1.00 0.00 C ATOM 255 NZ LYS A 20 -0.137 -10.024 5.834 1.00 0.00 N ATOM 0 H LYS A 20 -1.935 -7.735 2.064 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.605 -9.116 3.921 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.035 -6.141 3.618 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.676 -6.930 5.045 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.042 -7.889 3.970 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.083 -6.343 4.793 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.742 -7.680 6.628 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.493 -7.744 6.597 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.076 -10.003 6.685 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.046 -9.803 4.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.141 -11.057 5.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.370 -9.586 5.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.340 -9.779 6.725 1.00 0.00 H new ATOM 269 N VAL A 21 -5.866 -7.647 3.752 1.00 0.00 N ATOM 270 CA VAL A 21 -7.241 -7.308 3.404 1.00 0.00 C ATOM 271 C VAL A 21 -7.854 -6.368 4.435 1.00 0.00 C ATOM 272 O VAL A 21 -7.446 -6.353 5.597 1.00 0.00 O ATOM 273 CB VAL A 21 -8.117 -8.570 3.290 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.039 -9.149 1.886 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.701 -9.603 4.326 1.00 0.00 C ATOM 0 H VAL A 21 -5.686 -7.699 4.755 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.209 -6.808 2.436 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.153 -8.291 3.485 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.664 -10.040 1.825 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.390 -8.409 1.167 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.006 -9.414 1.659 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.331 -10.488 4.231 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.659 -9.880 4.166 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.815 -9.183 5.325 1.00 0.00 H new ATOM 285 N PHE A 22 -8.836 -5.584 4.004 1.00 0.00 N ATOM 286 CA PHE A 22 -9.506 -4.640 4.890 1.00 0.00 C ATOM 287 C PHE A 22 -10.986 -4.520 4.539 1.00 0.00 C ATOM 288 O PHE A 22 -11.420 -4.961 3.474 1.00 0.00 O ATOM 289 CB PHE A 22 -8.838 -3.266 4.805 1.00 0.00 C ATOM 290 CG PHE A 22 -7.338 -3.324 4.865 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.617 -3.975 3.877 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.650 -2.728 5.910 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.237 -4.030 3.930 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.270 -2.781 5.968 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.562 -3.432 4.976 1.00 0.00 C ATOM 0 H PHE A 22 -9.186 -5.584 3.046 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.422 -5.016 5.910 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.138 -2.782 3.876 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.203 -2.642 5.621 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.139 -4.445 3.056 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.198 -2.217 6.687 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.687 -4.541 3.154 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.745 -2.314 6.788 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.484 -3.473 5.018 1.00 0.00 H new ATOM 305 N SER A 23 -11.756 -3.922 5.442 1.00 0.00 N ATOM 306 CA SER A 23 -13.189 -3.748 5.230 1.00 0.00 C ATOM 307 C SER A 23 -13.471 -2.465 4.455 1.00 0.00 C ATOM 308 O SER A 23 -14.234 -2.466 3.489 1.00 0.00 O ATOM 309 CB SER A 23 -13.924 -3.720 6.572 1.00 0.00 C ATOM 310 OG SER A 23 -13.660 -2.517 7.272 1.00 0.00 O ATOM 0 H SER A 23 -11.412 -3.550 6.327 1.00 0.00 H new ATOM 0 HA SER A 23 -13.551 -4.593 4.643 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.997 -3.820 6.405 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.615 -4.572 7.177 1.00 0.00 H new ATOM 0 HG SER A 23 -14.142 -2.522 8.125 1.00 0.00 H new ATOM 316 N ARG A 24 -12.851 -1.372 4.886 1.00 0.00 N ATOM 317 CA ARG A 24 -13.036 -0.081 4.234 1.00 0.00 C ATOM 318 C ARG A 24 -11.783 0.323 3.462 1.00 0.00 C ATOM 319 O ARG A 24 -10.667 0.214 3.969 1.00 0.00 O ATOM 320 CB ARG A 24 -13.378 0.993 5.269 1.00 0.00 C ATOM 321 CG ARG A 24 -14.495 0.590 6.218 1.00 0.00 C ATOM 322 CD ARG A 24 -15.280 1.800 6.699 1.00 0.00 C ATOM 323 NE ARG A 24 -16.204 1.459 7.777 1.00 0.00 N ATOM 324 CZ ARG A 24 -17.296 2.161 8.058 1.00 0.00 C ATOM 325 NH1 ARG A 24 -17.600 3.236 7.344 1.00 0.00 N ATOM 326 NH2 ARG A 24 -18.088 1.787 9.056 1.00 0.00 N ATOM 0 H ARG A 24 -12.216 -1.354 5.684 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.862 -0.174 3.529 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.485 1.224 5.850 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.666 1.907 4.750 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.168 -0.105 5.716 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.074 0.064 7.075 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.587 2.568 7.044 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.837 2.226 5.865 1.00 0.00 H new ATOM 0 HE ARG A 24 -16.000 0.637 8.345 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -16.995 3.526 6.576 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -18.439 3.773 7.563 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.858 0.960 9.607 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.926 2.326 9.271 1.00 0.00 H new ATOM 340 N ASN A 25 -11.977 0.788 2.232 1.00 0.00 N ATOM 341 CA ASN A 25 -10.863 1.207 1.389 1.00 0.00 C ATOM 342 C ASN A 25 -10.067 2.325 2.055 1.00 0.00 C ATOM 343 O ASN A 25 -8.867 2.470 1.823 1.00 0.00 O ATOM 344 CB ASN A 25 -11.375 1.673 0.025 1.00 0.00 C ATOM 345 CG ASN A 25 -12.240 2.915 0.126 1.00 0.00 C ATOM 346 OD1 ASN A 25 -11.733 4.031 0.239 1.00 0.00 O ATOM 347 ND2 ASN A 25 -13.554 2.726 0.086 1.00 0.00 N ATOM 0 H ASN A 25 -12.895 0.884 1.797 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.204 0.350 1.249 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.527 1.876 -0.628 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.949 0.870 -0.438 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -14.186 3.524 0.150 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -13.931 1.783 -0.009 1.00 0.00 H new ATOM 354 N SER A 26 -10.744 3.113 2.884 1.00 0.00 N ATOM 355 CA SER A 26 -10.101 4.220 3.582 1.00 0.00 C ATOM 356 C SER A 26 -9.065 3.707 4.577 1.00 0.00 C ATOM 357 O SER A 26 -8.187 4.451 5.014 1.00 0.00 O ATOM 358 CB SER A 26 -11.146 5.068 4.309 1.00 0.00 C ATOM 359 OG SER A 26 -10.531 5.997 5.185 1.00 0.00 O ATOM 0 H SER A 26 -11.737 3.005 3.089 1.00 0.00 H new ATOM 0 HA SER A 26 -9.593 4.838 2.841 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.757 5.601 3.580 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.816 4.420 4.874 1.00 0.00 H new ATOM 0 HG SER A 26 -11.221 6.527 5.636 1.00 0.00 H new ATOM 365 N GLN A 27 -9.175 2.431 4.931 1.00 0.00 N ATOM 366 CA GLN A 27 -8.248 1.818 5.875 1.00 0.00 C ATOM 367 C GLN A 27 -7.131 1.083 5.142 1.00 0.00 C ATOM 368 O GLN A 27 -6.004 0.995 5.633 1.00 0.00 O ATOM 369 CB GLN A 27 -8.992 0.850 6.797 1.00 0.00 C ATOM 370 CG GLN A 27 -9.684 1.533 7.965 1.00 0.00 C ATOM 371 CD GLN A 27 -10.448 0.560 8.841 1.00 0.00 C ATOM 372 OE1 GLN A 27 -9.965 -0.531 9.144 1.00 0.00 O ATOM 373 NE2 GLN A 27 -11.648 0.951 9.254 1.00 0.00 N ATOM 0 H GLN A 27 -9.896 1.802 4.579 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.803 2.611 6.475 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.734 0.304 6.214 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.286 0.114 7.183 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.941 2.053 8.569 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.371 2.289 7.584 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.010 1.864 8.979 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -12.208 0.338 9.847 1.00 0.00 H new ATOM 382 N LEU A 28 -7.449 0.556 3.965 1.00 0.00 N ATOM 383 CA LEU A 28 -6.472 -0.173 3.163 1.00 0.00 C ATOM 384 C LEU A 28 -5.524 0.789 2.454 1.00 0.00 C ATOM 385 O LEU A 28 -4.308 0.598 2.465 1.00 0.00 O ATOM 386 CB LEU A 28 -7.183 -1.057 2.137 1.00 0.00 C ATOM 387 CG LEU A 28 -6.370 -1.431 0.896 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.359 -2.517 1.228 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.291 -1.882 -0.228 1.00 0.00 C ATOM 0 H LEU A 28 -8.376 0.620 3.544 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.886 -0.804 3.832 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.495 -1.976 2.633 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.090 -0.546 1.813 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.826 -0.548 0.561 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.790 -2.770 0.333 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.679 -2.158 2.001 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.882 -3.403 1.588 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.696 -2.144 -1.103 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.862 -2.752 0.096 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.976 -1.073 -0.484 1.00 0.00 H new ATOM 401 N SER A 29 -6.089 1.823 1.839 1.00 0.00 N ATOM 402 CA SER A 29 -5.295 2.814 1.123 1.00 0.00 C ATOM 403 C SER A 29 -4.175 3.355 2.008 1.00 0.00 C ATOM 404 O SER A 29 -3.036 3.498 1.565 1.00 0.00 O ATOM 405 CB SER A 29 -6.184 3.965 0.648 1.00 0.00 C ATOM 406 OG SER A 29 -6.703 3.707 -0.645 1.00 0.00 O ATOM 0 H SER A 29 -7.094 1.996 1.822 1.00 0.00 H new ATOM 0 HA SER A 29 -4.848 2.327 0.256 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.005 4.109 1.351 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.609 4.891 0.635 1.00 0.00 H new ATOM 0 HG SER A 29 -7.269 4.456 -0.926 1.00 0.00 H new ATOM 412 N GLN A 30 -4.509 3.652 3.259 1.00 0.00 N ATOM 413 CA GLN A 30 -3.532 4.177 4.206 1.00 0.00 C ATOM 414 C GLN A 30 -2.432 3.155 4.476 1.00 0.00 C ATOM 415 O GLN A 30 -1.356 3.501 4.966 1.00 0.00 O ATOM 416 CB GLN A 30 -4.218 4.564 5.517 1.00 0.00 C ATOM 417 CG GLN A 30 -5.042 5.838 5.420 1.00 0.00 C ATOM 418 CD GLN A 30 -4.237 7.015 4.906 1.00 0.00 C ATOM 419 OE1 GLN A 30 -4.237 7.307 3.710 1.00 0.00 O ATOM 420 NE2 GLN A 30 -3.546 7.700 5.811 1.00 0.00 N ATOM 0 H GLN A 30 -5.448 3.538 3.641 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.078 5.065 3.766 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.865 3.746 5.834 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.460 4.689 6.291 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.892 5.667 4.759 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.446 6.081 6.403 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.575 7.422 6.792 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.987 8.503 5.525 1.00 0.00 H new ATOM 429 N HIS A 31 -2.709 1.896 4.153 1.00 0.00 N ATOM 430 CA HIS A 31 -1.742 0.823 4.361 1.00 0.00 C ATOM 431 C HIS A 31 -0.907 0.594 3.105 1.00 0.00 C ATOM 432 O HIS A 31 0.306 0.399 3.183 1.00 0.00 O ATOM 433 CB HIS A 31 -2.459 -0.469 4.754 1.00 0.00 C ATOM 434 CG HIS A 31 -1.624 -1.698 4.566 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.588 -2.040 5.409 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.677 -2.670 3.625 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.039 -3.168 4.994 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.682 -3.571 3.913 1.00 0.00 N ATOM 0 H HIS A 31 -3.594 1.593 3.747 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.075 1.120 5.170 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.763 -0.403 5.799 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.369 -0.564 4.162 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.373 -2.726 2.801 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.794 -3.674 5.459 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.473 -4.415 3.379 1.00 0.00 H new ATOM 446 N GLN A 32 -1.564 0.618 1.950 1.00 0.00 N ATOM 447 CA GLN A 32 -0.881 0.412 0.679 1.00 0.00 C ATOM 448 C GLN A 32 0.237 1.432 0.489 1.00 0.00 C ATOM 449 O GLN A 32 1.137 1.238 -0.328 1.00 0.00 O ATOM 450 CB GLN A 32 -1.876 0.506 -0.480 1.00 0.00 C ATOM 451 CG GLN A 32 -2.763 -0.721 -0.621 1.00 0.00 C ATOM 452 CD GLN A 32 -3.419 -0.812 -1.984 1.00 0.00 C ATOM 453 OE1 GLN A 32 -2.804 -1.258 -2.953 1.00 0.00 O ATOM 454 NE2 GLN A 32 -4.675 -0.390 -2.067 1.00 0.00 N ATOM 0 H GLN A 32 -2.568 0.778 1.868 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.440 -0.585 0.690 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.505 1.385 -0.337 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.326 0.655 -1.409 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.167 -1.617 -0.448 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.534 -0.698 0.149 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.147 -0.028 -1.239 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.168 -0.428 -2.959 1.00 0.00 H new ATOM 463 N LYS A 33 0.172 2.521 1.248 1.00 0.00 N ATOM 464 CA LYS A 33 1.179 3.572 1.165 1.00 0.00 C ATOM 465 C LYS A 33 2.415 3.208 1.982 1.00 0.00 C ATOM 466 O LYS A 33 3.488 3.781 1.790 1.00 0.00 O ATOM 467 CB LYS A 33 0.601 4.900 1.660 1.00 0.00 C ATOM 468 CG LYS A 33 -0.029 4.813 3.040 1.00 0.00 C ATOM 469 CD LYS A 33 -0.238 6.190 3.645 1.00 0.00 C ATOM 470 CE LYS A 33 -1.334 6.957 2.921 1.00 0.00 C ATOM 471 NZ LYS A 33 -0.794 7.761 1.790 1.00 0.00 N ATOM 0 H LYS A 33 -0.568 2.699 1.928 1.00 0.00 H new ATOM 0 HA LYS A 33 1.473 3.677 0.121 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.394 5.647 1.678 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.148 5.248 0.949 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.986 4.295 2.972 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.609 4.220 3.695 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.498 6.090 4.699 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.694 6.754 3.599 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.080 6.257 2.545 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.842 7.616 3.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.275 8.683 1.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.227 7.908 1.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.956 7.255 0.896 1.00 0.00 H new