USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 199 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 23 THR OG1 : rot 180:sc= 0.0122 USER MOD Set 1.2: A 24 HIS : no HD1:sc= -2.2 K(o=-2.2,f=-3.7!) USER MOD Set 2.1: A 15 CYS SG : rot -30:sc= -0.793 USER MOD Set 2.2: A 18 CYS SG : rot -50:sc= 0.0574 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.61 K(o=-4.5,f=-5.1) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -1.2 K(o=-4.5,f=-5.2) USER MOD Single : A 16 SER OG : rot -48:sc= 0.472 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.012) USER MOD Single : A 26 THR OG1 : rot 180:sc=0.000814 USER MOD Single : A 27 ASN : amide:sc= -0.027 K(o=-0.027,f=-1.7!) USER MOD Single : A 32 GLN : amide:sc= -2.24 K(o=-2.2,f=-4.6!) USER MOD Single : A 33 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0384) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 12 -8.505 -5.367 1.517 1.00 0.00 N ATOM 117 CA PRO A 12 -8.912 -4.054 1.008 1.00 0.00 C ATOM 118 C PRO A 12 -7.742 -3.272 0.422 1.00 0.00 C ATOM 119 O PRO A 12 -7.815 -2.774 -0.702 1.00 0.00 O ATOM 120 CB PRO A 12 -9.461 -3.347 2.249 1.00 0.00 C ATOM 121 CG PRO A 12 -8.773 -4.005 3.395 1.00 0.00 C ATOM 122 CD PRO A 12 -8.566 -5.437 2.987 1.00 0.00 C ATOM 0 HA PRO A 12 -9.633 -4.137 0.195 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.250 -2.278 2.221 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.543 -3.457 2.321 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.821 -3.519 3.610 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.376 -3.941 4.301 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.648 -5.846 3.408 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.383 -6.074 3.326 1.00 0.00 H new ATOM 130 N PHE A 13 -6.663 -3.166 1.190 1.00 0.00 N ATOM 131 CA PHE A 13 -5.476 -2.443 0.747 1.00 0.00 C ATOM 132 C PHE A 13 -4.259 -2.835 1.579 1.00 0.00 C ATOM 133 O PHE A 13 -4.319 -2.871 2.808 1.00 0.00 O ATOM 134 CB PHE A 13 -5.709 -0.934 0.841 1.00 0.00 C ATOM 135 CG PHE A 13 -6.941 -0.471 0.118 1.00 0.00 C ATOM 136 CD1 PHE A 13 -6.920 -0.263 -1.251 1.00 0.00 C ATOM 137 CD2 PHE A 13 -8.121 -0.243 0.809 1.00 0.00 C ATOM 138 CE1 PHE A 13 -8.053 0.164 -1.919 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.257 0.184 0.147 1.00 0.00 C ATOM 140 CZ PHE A 13 -9.223 0.386 -1.219 1.00 0.00 C ATOM 0 H PHE A 13 -6.586 -3.572 2.123 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.284 -2.710 -0.292 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.786 -0.651 1.891 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.842 -0.415 0.434 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.008 -0.436 -1.803 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.153 -0.401 1.877 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.023 0.324 -2.987 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.170 0.359 0.697 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.110 0.717 -1.739 1.00 0.00 H new ATOM 150 N ILE A 14 -3.155 -3.127 0.899 1.00 0.00 N ATOM 151 CA ILE A 14 -1.923 -3.515 1.575 1.00 0.00 C ATOM 152 C ILE A 14 -0.727 -2.750 1.019 1.00 0.00 C ATOM 153 O ILE A 14 -0.497 -2.727 -0.190 1.00 0.00 O ATOM 154 CB ILE A 14 -1.659 -5.027 1.439 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.778 -5.824 2.111 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.309 -5.385 2.043 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.716 -7.309 1.827 1.00 0.00 C ATOM 0 H ILE A 14 -3.089 -3.102 -0.119 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.050 -3.270 2.629 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.641 -5.285 0.380 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.729 -5.666 3.188 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.740 -5.438 1.775 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.137 -6.456 1.939 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.478 -4.839 1.523 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.300 -5.117 3.099 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.539 -7.811 2.335 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.795 -7.478 0.753 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.769 -7.709 2.188 1.00 0.00 H new ATOM 169 N CYS A 15 0.034 -2.124 1.911 1.00 0.00 N ATOM 170 CA CYS A 15 1.208 -1.358 1.512 1.00 0.00 C ATOM 171 C CYS A 15 2.194 -2.234 0.745 1.00 0.00 C ATOM 172 O CYS A 15 2.630 -3.274 1.238 1.00 0.00 O ATOM 173 CB CYS A 15 1.893 -0.756 2.741 1.00 0.00 C ATOM 174 SG CYS A 15 3.022 0.622 2.364 1.00 0.00 S ATOM 0 H CYS A 15 -0.142 -2.133 2.916 1.00 0.00 H new ATOM 0 HA CYS A 15 0.879 -0.552 0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.128 -0.406 3.434 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.452 -1.540 3.252 1.00 0.00 H new ATOM 0 HG CYS A 15 3.530 0.455 1.179 1.00 0.00 H new ATOM 179 N SER A 16 2.542 -1.805 -0.464 1.00 0.00 N ATOM 180 CA SER A 16 3.474 -2.551 -1.301 1.00 0.00 C ATOM 181 C SER A 16 4.917 -2.211 -0.944 1.00 0.00 C ATOM 182 O SER A 16 5.797 -2.210 -1.805 1.00 0.00 O ATOM 183 CB SER A 16 3.217 -2.251 -2.779 1.00 0.00 C ATOM 184 OG SER A 16 3.939 -3.140 -3.613 1.00 0.00 O ATOM 0 H SER A 16 2.192 -0.945 -0.886 1.00 0.00 H new ATOM 0 HA SER A 16 3.315 -3.614 -1.121 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.151 -2.334 -2.990 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.506 -1.224 -3.000 1.00 0.00 H new ATOM 0 HG SER A 16 4.871 -3.186 -3.313 1.00 0.00 H new ATOM 190 N GLU A 17 5.153 -1.922 0.332 1.00 0.00 N ATOM 191 CA GLU A 17 6.489 -1.579 0.803 1.00 0.00 C ATOM 192 C GLU A 17 6.828 -2.342 2.080 1.00 0.00 C ATOM 193 O GLU A 17 7.930 -2.872 2.226 1.00 0.00 O ATOM 194 CB GLU A 17 6.595 -0.073 1.052 1.00 0.00 C ATOM 195 CG GLU A 17 6.608 0.755 -0.222 1.00 0.00 C ATOM 196 CD GLU A 17 7.406 2.037 -0.077 1.00 0.00 C ATOM 197 OE1 GLU A 17 8.630 1.949 0.155 1.00 0.00 O ATOM 198 OE2 GLU A 17 6.807 3.126 -0.195 1.00 0.00 O ATOM 0 H GLU A 17 4.436 -1.919 1.058 1.00 0.00 H new ATOM 0 HA GLU A 17 7.203 -1.863 0.030 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.757 0.244 1.673 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.505 0.130 1.617 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.028 0.160 -1.033 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.583 0.999 -0.503 1.00 0.00 H new ATOM 205 N CYS A 18 5.874 -2.392 3.004 1.00 0.00 N ATOM 206 CA CYS A 18 6.070 -3.088 4.269 1.00 0.00 C ATOM 207 C CYS A 18 5.090 -4.249 4.409 1.00 0.00 C ATOM 208 O CYS A 18 5.482 -5.373 4.720 1.00 0.00 O ATOM 209 CB CYS A 18 5.899 -2.118 5.441 1.00 0.00 C ATOM 210 SG CYS A 18 4.335 -1.186 5.412 1.00 0.00 S ATOM 0 H CYS A 18 4.957 -1.958 2.900 1.00 0.00 H new ATOM 0 HA CYS A 18 7.084 -3.488 4.281 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.958 -2.678 6.374 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.730 -1.413 5.439 1.00 0.00 H new ATOM 0 HG CYS A 18 4.165 -0.660 4.236 1.00 0.00 H new ATOM 215 N GLY A 19 3.811 -3.968 4.176 1.00 0.00 N ATOM 216 CA GLY A 19 2.794 -4.998 4.281 1.00 0.00 C ATOM 217 C GLY A 19 1.759 -4.685 5.343 1.00 0.00 C ATOM 218 O GLY A 19 1.384 -5.554 6.131 1.00 0.00 O ATOM 0 H GLY A 19 3.461 -3.046 3.916 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.298 -5.114 3.317 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.269 -5.951 4.511 1.00 0.00 H new ATOM 222 N LYS A 20 1.296 -3.440 5.368 1.00 0.00 N ATOM 223 CA LYS A 20 0.299 -3.013 6.342 1.00 0.00 C ATOM 224 C LYS A 20 -1.070 -2.859 5.687 1.00 0.00 C ATOM 225 O LYS A 20 -1.183 -2.338 4.577 1.00 0.00 O ATOM 226 CB LYS A 20 0.719 -1.690 6.987 1.00 0.00 C ATOM 227 CG LYS A 20 -0.098 -1.325 8.214 1.00 0.00 C ATOM 228 CD LYS A 20 0.697 -0.458 9.176 1.00 0.00 C ATOM 229 CE LYS A 20 -0.191 0.127 10.263 1.00 0.00 C ATOM 230 NZ LYS A 20 -0.504 -0.873 11.321 1.00 0.00 N ATOM 0 H LYS A 20 1.596 -2.708 4.724 1.00 0.00 H new ATOM 0 HA LYS A 20 0.230 -3.780 7.113 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.771 -1.749 7.266 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.629 -0.892 6.250 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.000 -0.796 7.907 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.419 -2.234 8.722 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.489 -1.051 9.632 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.180 0.349 8.626 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.304 0.988 10.712 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.119 0.488 9.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.111 -0.436 12.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.999 -1.683 10.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.379 -1.199 11.763 1.00 0.00 H new ATOM 244 N VAL A 21 -2.108 -3.314 6.381 1.00 0.00 N ATOM 245 CA VAL A 21 -3.470 -3.224 5.868 1.00 0.00 C ATOM 246 C VAL A 21 -4.188 -2.000 6.424 1.00 0.00 C ATOM 247 O VAL A 21 -4.114 -1.714 7.620 1.00 0.00 O ATOM 248 CB VAL A 21 -4.285 -4.485 6.214 1.00 0.00 C ATOM 249 CG1 VAL A 21 -5.707 -4.363 5.688 1.00 0.00 C ATOM 250 CG2 VAL A 21 -3.606 -5.727 5.657 1.00 0.00 C ATOM 0 H VAL A 21 -2.032 -3.749 7.300 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.394 -3.135 4.784 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.332 -4.580 7.299 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.267 -5.263 5.942 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.189 -3.496 6.140 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.685 -4.243 4.605 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.195 -6.608 5.911 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.527 -5.643 4.573 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.609 -5.821 6.088 1.00 0.00 H new ATOM 260 N PHE A 22 -4.882 -1.280 5.550 1.00 0.00 N ATOM 261 CA PHE A 22 -5.613 -0.084 5.953 1.00 0.00 C ATOM 262 C PHE A 22 -7.085 -0.190 5.564 1.00 0.00 C ATOM 263 O PHE A 22 -7.419 -0.632 4.464 1.00 0.00 O ATOM 264 CB PHE A 22 -4.993 1.159 5.314 1.00 0.00 C ATOM 265 CG PHE A 22 -3.516 1.285 5.556 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.623 0.426 4.936 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.020 2.262 6.404 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.264 0.539 5.158 1.00 0.00 C ATOM 269 CE2 PHE A 22 -1.662 2.380 6.630 1.00 0.00 C ATOM 270 CZ PHE A 22 -0.782 1.518 6.005 1.00 0.00 C ATOM 0 H PHE A 22 -4.954 -1.504 4.557 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.547 0.003 7.037 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.176 1.135 4.240 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.494 2.046 5.703 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.993 -0.341 4.272 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.703 2.940 6.894 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.579 -0.138 4.669 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.289 3.145 7.295 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.280 1.609 6.178 1.00 0.00 H new ATOM 280 N THR A 23 -7.963 0.219 6.475 1.00 0.00 N ATOM 281 CA THR A 23 -9.399 0.169 6.229 1.00 0.00 C ATOM 282 C THR A 23 -9.772 0.973 4.989 1.00 0.00 C ATOM 283 O THR A 23 -10.426 0.462 4.079 1.00 0.00 O ATOM 284 CB THR A 23 -10.194 0.706 7.434 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.535 1.851 7.985 1.00 0.00 O ATOM 286 CG2 THR A 23 -10.341 -0.365 8.505 1.00 0.00 C ATOM 0 H THR A 23 -7.704 0.589 7.390 1.00 0.00 H new ATOM 0 HA THR A 23 -9.657 -0.878 6.071 1.00 0.00 H new ATOM 0 HB THR A 23 -11.188 0.991 7.088 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.048 2.187 8.749 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.906 0.037 9.346 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.869 -1.224 8.091 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.354 -0.676 8.846 1.00 0.00 H new ATOM 294 N HIS A 24 -9.353 2.235 4.959 1.00 0.00 N ATOM 295 CA HIS A 24 -9.644 3.110 3.829 1.00 0.00 C ATOM 296 C HIS A 24 -8.355 3.634 3.203 1.00 0.00 C ATOM 297 O HIS A 24 -7.479 4.150 3.899 1.00 0.00 O ATOM 298 CB HIS A 24 -10.521 4.280 4.275 1.00 0.00 C ATOM 299 CG HIS A 24 -10.303 4.682 5.702 1.00 0.00 C ATOM 300 ND1 HIS A 24 -9.204 5.401 6.121 1.00 0.00 N ATOM 301 CD2 HIS A 24 -11.052 4.463 6.807 1.00 0.00 C ATOM 302 CE1 HIS A 24 -9.285 5.606 7.424 1.00 0.00 C ATOM 303 NE2 HIS A 24 -10.398 5.047 7.864 1.00 0.00 N ATOM 0 H HIS A 24 -8.811 2.674 5.704 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.181 2.529 3.080 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.325 5.137 3.631 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.568 4.011 4.138 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.990 3.929 6.850 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -8.564 6.139 8.026 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.720 5.049 8.832 1.00 0.00 H new ATOM 311 N LYS A 25 -8.245 3.499 1.886 1.00 0.00 N ATOM 312 CA LYS A 25 -7.064 3.959 1.165 1.00 0.00 C ATOM 313 C LYS A 25 -6.500 5.227 1.798 1.00 0.00 C ATOM 314 O LYS A 25 -5.319 5.289 2.144 1.00 0.00 O ATOM 315 CB LYS A 25 -7.406 4.217 -0.304 1.00 0.00 C ATOM 316 CG LYS A 25 -6.208 4.128 -1.232 1.00 0.00 C ATOM 317 CD LYS A 25 -5.804 2.685 -1.484 1.00 0.00 C ATOM 318 CE LYS A 25 -4.907 2.563 -2.707 1.00 0.00 C ATOM 319 NZ LYS A 25 -5.683 2.653 -3.975 1.00 0.00 N ATOM 0 H LYS A 25 -8.960 3.074 1.296 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.306 3.178 1.223 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.158 3.496 -0.625 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.853 5.207 -0.396 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.444 4.612 -2.180 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.369 4.671 -0.797 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.284 2.294 -0.610 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.697 2.075 -1.624 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.154 3.351 -2.685 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.375 1.612 -2.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.047 2.498 -4.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.429 1.928 -3.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.116 3.596 -4.051 1.00 0.00 H new ATOM 333 N THR A 26 -7.351 6.237 1.948 1.00 0.00 N ATOM 334 CA THR A 26 -6.938 7.503 2.539 1.00 0.00 C ATOM 335 C THR A 26 -5.884 7.288 3.619 1.00 0.00 C ATOM 336 O THR A 26 -4.838 7.936 3.616 1.00 0.00 O ATOM 337 CB THR A 26 -8.135 8.256 3.149 1.00 0.00 C ATOM 338 OG1 THR A 26 -9.195 8.350 2.191 1.00 0.00 O ATOM 339 CG2 THR A 26 -7.726 9.650 3.599 1.00 0.00 C ATOM 0 H THR A 26 -8.331 6.202 1.668 1.00 0.00 H new ATOM 0 HA THR A 26 -6.513 8.103 1.734 1.00 0.00 H new ATOM 0 HB THR A 26 -8.481 7.698 4.019 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.953 8.829 2.587 1.00 0.00 H new ATOM 0 HG21 THR A 26 -8.588 10.162 4.026 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.940 9.574 4.350 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.356 10.215 2.743 1.00 0.00 H new ATOM 347 N ASN A 27 -6.166 6.373 4.540 1.00 0.00 N ATOM 348 CA ASN A 27 -5.241 6.072 5.627 1.00 0.00 C ATOM 349 C ASN A 27 -3.930 5.509 5.085 1.00 0.00 C ATOM 350 O ASN A 27 -2.846 5.897 5.523 1.00 0.00 O ATOM 351 CB ASN A 27 -5.873 5.077 6.602 1.00 0.00 C ATOM 352 CG ASN A 27 -5.351 5.243 8.017 1.00 0.00 C ATOM 353 OD1 ASN A 27 -4.674 4.363 8.547 1.00 0.00 O ATOM 354 ND2 ASN A 27 -5.666 6.376 8.634 1.00 0.00 N ATOM 0 H ASN A 27 -7.027 5.827 4.556 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.026 7.001 6.156 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.955 5.207 6.599 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.673 4.061 6.261 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.344 6.544 9.587 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.230 7.078 8.155 1.00 0.00 H new ATOM 361 N LEU A 28 -4.037 4.591 4.130 1.00 0.00 N ATOM 362 CA LEU A 28 -2.861 3.974 3.528 1.00 0.00 C ATOM 363 C LEU A 28 -1.997 5.018 2.827 1.00 0.00 C ATOM 364 O LEU A 28 -0.781 5.061 3.019 1.00 0.00 O ATOM 365 CB LEU A 28 -3.283 2.893 2.531 1.00 0.00 C ATOM 366 CG LEU A 28 -2.247 2.515 1.472 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.203 1.577 2.056 1.00 0.00 C ATOM 368 CD2 LEU A 28 -2.923 1.879 0.267 1.00 0.00 C ATOM 0 H LEU A 28 -4.926 4.258 3.757 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.273 3.517 4.324 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.546 1.995 3.090 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.187 3.229 2.023 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.744 3.425 1.143 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.475 1.319 1.287 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.696 2.069 2.886 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.689 0.669 2.414 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.170 1.617 -0.476 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.453 0.979 0.580 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.631 2.585 -0.167 1.00 0.00 H new ATOM 380 N ILE A 29 -2.632 5.858 2.017 1.00 0.00 N ATOM 381 CA ILE A 29 -1.921 6.903 1.292 1.00 0.00 C ATOM 382 C ILE A 29 -1.122 7.787 2.244 1.00 0.00 C ATOM 383 O ILE A 29 -0.007 8.204 1.930 1.00 0.00 O ATOM 384 CB ILE A 29 -2.890 7.785 0.482 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.679 6.932 -0.514 1.00 0.00 C ATOM 386 CG2 ILE A 29 -2.127 8.885 -0.240 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.946 7.595 -1.007 1.00 0.00 C ATOM 0 H ILE A 29 -3.637 5.835 1.846 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.238 6.402 0.606 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.595 8.251 1.170 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.042 6.703 -1.369 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.935 5.982 -0.044 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.825 9.500 -0.808 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.607 9.506 0.489 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.401 8.439 -0.920 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.453 6.933 -1.709 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.603 7.799 -0.161 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.696 8.531 -1.506 1.00 0.00 H new ATOM 399 N ILE A 30 -1.699 8.067 3.407 1.00 0.00 N ATOM 400 CA ILE A 30 -1.039 8.898 4.406 1.00 0.00 C ATOM 401 C ILE A 30 0.148 8.172 5.029 1.00 0.00 C ATOM 402 O ILE A 30 1.150 8.791 5.389 1.00 0.00 O ATOM 403 CB ILE A 30 -2.013 9.317 5.523 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.199 10.083 4.934 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.294 10.161 6.564 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.415 10.099 5.834 1.00 0.00 C ATOM 0 H ILE A 30 -2.622 7.731 3.681 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.686 9.790 3.889 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.391 8.419 6.011 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.894 11.109 4.731 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.471 9.636 3.978 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -1.996 10.449 7.347 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.480 9.583 7.001 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.890 11.056 6.091 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.217 10.659 5.353 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.746 9.077 6.017 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -4.160 10.573 6.782 1.00 0.00 H new ATOM 418 N HIS A 31 0.031 6.853 5.150 1.00 0.00 N ATOM 419 CA HIS A 31 1.096 6.041 5.727 1.00 0.00 C ATOM 420 C HIS A 31 2.267 5.913 4.758 1.00 0.00 C ATOM 421 O HIS A 31 3.388 6.317 5.068 1.00 0.00 O ATOM 422 CB HIS A 31 0.567 4.653 6.092 1.00 0.00 C ATOM 423 CG HIS A 31 1.625 3.593 6.105 1.00 0.00 C ATOM 424 ND1 HIS A 31 2.379 3.296 7.220 1.00 0.00 N ATOM 425 CD2 HIS A 31 2.053 2.757 5.130 1.00 0.00 C ATOM 426 CE1 HIS A 31 3.226 2.324 6.930 1.00 0.00 C ATOM 427 NE2 HIS A 31 3.047 1.979 5.668 1.00 0.00 N ATOM 0 H HIS A 31 -0.790 6.324 4.856 1.00 0.00 H new ATOM 0 HA HIS A 31 1.448 6.537 6.631 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.098 4.699 7.075 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.210 4.371 5.381 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.681 2.711 4.117 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.942 1.886 7.609 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.564 1.252 5.173 1.00 0.00 H new ATOM 435 N GLN A 32 2.000 5.348 3.585 1.00 0.00 N ATOM 436 CA GLN A 32 3.033 5.166 2.572 1.00 0.00 C ATOM 437 C GLN A 32 3.952 6.382 2.507 1.00 0.00 C ATOM 438 O GLN A 32 5.106 6.279 2.091 1.00 0.00 O ATOM 439 CB GLN A 32 2.396 4.920 1.203 1.00 0.00 C ATOM 440 CG GLN A 32 1.579 3.640 1.133 1.00 0.00 C ATOM 441 CD GLN A 32 0.573 3.650 -0.001 1.00 0.00 C ATOM 442 OE1 GLN A 32 -0.059 4.671 -0.276 1.00 0.00 O ATOM 443 NE2 GLN A 32 0.420 2.512 -0.667 1.00 0.00 N ATOM 0 H GLN A 32 1.078 5.008 3.313 1.00 0.00 H new ATOM 0 HA GLN A 32 3.630 4.297 2.849 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.754 5.765 0.953 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.181 4.882 0.448 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.251 2.791 1.010 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.054 3.496 2.078 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.965 1.690 -0.405 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.242 2.459 -1.441 1.00 0.00 H new ATOM 452 N LYS A 33 3.432 7.533 2.921 1.00 0.00 N ATOM 453 CA LYS A 33 4.205 8.769 2.911 1.00 0.00 C ATOM 454 C LYS A 33 5.545 8.578 3.615 1.00 0.00 C ATOM 455 O LYS A 33 6.583 9.023 3.124 1.00 0.00 O ATOM 456 CB LYS A 33 3.417 9.893 3.588 1.00 0.00 C ATOM 457 CG LYS A 33 2.144 10.272 2.851 1.00 0.00 C ATOM 458 CD LYS A 33 1.798 11.737 3.053 1.00 0.00 C ATOM 459 CE LYS A 33 0.733 12.199 2.070 1.00 0.00 C ATOM 460 NZ LYS A 33 1.286 12.384 0.700 1.00 0.00 N ATOM 0 H LYS A 33 2.478 7.635 3.268 1.00 0.00 H new ATOM 0 HA LYS A 33 4.395 9.041 1.873 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.162 9.587 4.603 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.054 10.773 3.671 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.264 10.069 1.787 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.320 9.651 3.203 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.445 11.891 4.073 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.695 12.344 2.931 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.075 11.468 2.040 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.301 13.138 2.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.579 12.857 0.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.145 12.968 0.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.520 11.456 0.292 1.00 0.00 H new ATOM 474 N ILE A 34 5.515 7.913 4.765 1.00 0.00 N ATOM 475 CA ILE A 34 6.727 7.662 5.534 1.00 0.00 C ATOM 476 C ILE A 34 7.804 7.017 4.667 1.00 0.00 C ATOM 477 O ILE A 34 8.998 7.227 4.883 1.00 0.00 O ATOM 478 CB ILE A 34 6.448 6.754 6.746 1.00 0.00 C ATOM 479 CG1 ILE A 34 6.151 5.326 6.283 1.00 0.00 C ATOM 480 CG2 ILE A 34 5.288 7.304 7.563 1.00 0.00 C ATOM 481 CD1 ILE A 34 6.223 4.303 7.395 1.00 0.00 C ATOM 0 H ILE A 34 4.664 7.538 5.185 1.00 0.00 H new ATOM 0 HA ILE A 34 7.081 8.630 5.890 1.00 0.00 H new ATOM 0 HB ILE A 34 7.335 6.733 7.379 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.157 5.297 5.837 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.859 5.051 5.501 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.102 6.652 8.416 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.535 8.304 7.918 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.394 7.350 6.941 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.001 3.314 6.994 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.224 4.304 7.826 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.495 4.553 8.167 1.00 0.00 H new ATOM 493 N HIS A 35 7.373 6.232 3.685 1.00 0.00 N ATOM 494 CA HIS A 35 8.300 5.557 2.783 1.00 0.00 C ATOM 495 C HIS A 35 8.967 6.556 1.842 1.00 0.00 C ATOM 496 O HIS A 35 10.150 6.432 1.523 1.00 0.00 O ATOM 497 CB HIS A 35 7.569 4.486 1.974 1.00 0.00 C ATOM 498 CG HIS A 35 7.056 3.352 2.806 1.00 0.00 C ATOM 499 ND1 HIS A 35 7.810 2.733 3.781 1.00 0.00 N ATOM 500 CD2 HIS A 35 5.856 2.725 2.807 1.00 0.00 C ATOM 501 CE1 HIS A 35 7.097 1.774 4.344 1.00 0.00 C ATOM 502 NE2 HIS A 35 5.907 1.749 3.771 1.00 0.00 N ATOM 0 H HIS A 35 6.388 6.047 3.493 1.00 0.00 H new ATOM 0 HA HIS A 35 9.073 5.081 3.386 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.733 4.947 1.448 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.244 4.092 1.215 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.015 2.951 2.168 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.430 1.122 5.138 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.149 1.108 4.007 1.00 0.00 H new