USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 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= -0.0801 USER MOD Set 1.2: A 24 HIS : no HD1:sc= -4.7! C(o=-5.9!,f=-5.2!) USER MOD Set 1.3: A 27 ASN : amide:sc= -1.16 K(o=-5.9,f=-6.5) USER MOD Set 2.1: A 15 CYS SG : rot -8:sc= -2.24 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= 0.0451 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.41 K(o=-8.9,f=-10) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -5.33! K(o=-8.9!,f=-8.3) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -3.5! K(o=-3.5!,f=-1.5) USER MOD Single : A 33 LYS NZ :NH3+ 159:sc=-0.00347 (180deg=-0.678) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 12 -8.277 -5.418 1.463 1.00 0.00 N ATOM 117 CA PRO A 12 -8.799 -4.194 0.849 1.00 0.00 C ATOM 118 C PRO A 12 -7.692 -3.314 0.278 1.00 0.00 C ATOM 119 O PRO A 12 -7.754 -2.894 -0.878 1.00 0.00 O ATOM 120 CB PRO A 12 -9.499 -3.485 2.012 1.00 0.00 C ATOM 121 CG PRO A 12 -8.812 -3.991 3.233 1.00 0.00 C ATOM 122 CD PRO A 12 -8.419 -5.410 2.929 1.00 0.00 C ATOM 0 HA PRO A 12 -9.455 -4.409 0.005 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.409 -2.402 1.927 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.564 -3.716 2.033 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.937 -3.385 3.468 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.472 -3.946 4.099 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.488 -5.684 3.424 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.178 -6.118 3.263 1.00 0.00 H new ATOM 130 N PHE A 13 -6.680 -3.040 1.094 1.00 0.00 N ATOM 131 CA PHE A 13 -5.559 -2.210 0.669 1.00 0.00 C ATOM 132 C PHE A 13 -4.315 -2.509 1.500 1.00 0.00 C ATOM 133 O PHE A 13 -4.324 -2.368 2.724 1.00 0.00 O ATOM 134 CB PHE A 13 -5.921 -0.728 0.788 1.00 0.00 C ATOM 135 CG PHE A 13 -7.162 -0.351 0.030 1.00 0.00 C ATOM 136 CD1 PHE A 13 -7.147 -0.273 -1.354 1.00 0.00 C ATOM 137 CD2 PHE A 13 -8.342 -0.076 0.700 1.00 0.00 C ATOM 138 CE1 PHE A 13 -8.287 0.074 -2.053 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.486 0.272 0.006 1.00 0.00 C ATOM 140 CZ PHE A 13 -9.458 0.345 -1.373 1.00 0.00 C ATOM 0 H PHE A 13 -6.613 -3.380 2.053 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.342 -2.442 -0.374 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.058 -0.479 1.840 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.087 -0.128 0.425 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.235 -0.486 -1.891 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.369 -0.134 1.778 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.262 0.133 -3.131 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.399 0.486 0.541 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.351 0.614 -1.919 1.00 0.00 H new ATOM 150 N ILE A 14 -3.247 -2.923 0.827 1.00 0.00 N ATOM 151 CA ILE A 14 -1.995 -3.242 1.503 1.00 0.00 C ATOM 152 C ILE A 14 -0.868 -2.330 1.031 1.00 0.00 C ATOM 153 O ILE A 14 -0.884 -1.838 -0.098 1.00 0.00 O ATOM 154 CB ILE A 14 -1.586 -4.708 1.269 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.666 -5.653 1.800 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.249 -4.998 1.932 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.895 -5.532 3.290 1.00 0.00 C ATOM 0 H ILE A 14 -3.223 -3.045 -0.185 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.163 -3.086 2.569 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.481 -4.873 0.197 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.602 -5.451 1.279 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.386 -6.680 1.566 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.026 -6.038 1.757 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.515 -4.345 1.511 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.328 -4.819 3.004 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.673 -6.231 3.596 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.971 -5.763 3.820 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.206 -4.515 3.529 1.00 0.00 H new ATOM 169 N CYS A 15 0.112 -2.110 1.902 1.00 0.00 N ATOM 170 CA CYS A 15 1.249 -1.258 1.575 1.00 0.00 C ATOM 171 C CYS A 15 2.383 -2.076 0.965 1.00 0.00 C ATOM 172 O CYS A 15 3.252 -2.580 1.676 1.00 0.00 O ATOM 173 CB CYS A 15 1.745 -0.532 2.827 1.00 0.00 C ATOM 174 SG CYS A 15 2.789 0.920 2.479 1.00 0.00 S ATOM 0 H CYS A 15 0.141 -2.510 2.840 1.00 0.00 H new ATOM 0 HA CYS A 15 0.921 -0.521 0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.884 -0.215 3.415 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.310 -1.233 3.441 1.00 0.00 H new ATOM 0 HG CYS A 15 3.061 0.964 1.209 1.00 0.00 H new ATOM 179 N SER A 16 2.368 -2.204 -0.358 1.00 0.00 N ATOM 180 CA SER A 16 3.393 -2.963 -1.065 1.00 0.00 C ATOM 181 C SER A 16 4.770 -2.713 -0.458 1.00 0.00 C ATOM 182 O SER A 16 5.658 -3.561 -0.537 1.00 0.00 O ATOM 183 CB SER A 16 3.401 -2.591 -2.549 1.00 0.00 C ATOM 184 OG SER A 16 2.258 -3.105 -3.210 1.00 0.00 O ATOM 0 H SER A 16 1.657 -1.792 -0.962 1.00 0.00 H new ATOM 0 HA SER A 16 3.159 -4.023 -0.965 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.429 -1.507 -2.655 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.303 -2.981 -3.020 1.00 0.00 H new ATOM 0 HG SER A 16 2.286 -2.852 -4.156 1.00 0.00 H new ATOM 190 N GLU A 17 4.939 -1.541 0.147 1.00 0.00 N ATOM 191 CA GLU A 17 6.208 -1.178 0.767 1.00 0.00 C ATOM 192 C GLU A 17 6.527 -2.105 1.936 1.00 0.00 C ATOM 193 O GLU A 17 7.456 -2.911 1.868 1.00 0.00 O ATOM 194 CB GLU A 17 6.168 0.274 1.249 1.00 0.00 C ATOM 195 CG GLU A 17 6.169 1.290 0.120 1.00 0.00 C ATOM 196 CD GLU A 17 4.992 1.119 -0.820 1.00 0.00 C ATOM 197 OE1 GLU A 17 3.904 1.648 -0.509 1.00 0.00 O ATOM 198 OE2 GLU A 17 5.159 0.458 -1.866 1.00 0.00 O ATOM 0 H GLU A 17 4.214 -0.828 0.221 1.00 0.00 H new ATOM 0 HA GLU A 17 6.993 -1.283 0.018 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.276 0.421 1.858 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.028 0.458 1.893 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.150 2.295 0.541 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.097 1.199 -0.445 1.00 0.00 H new ATOM 205 N CYS A 18 5.752 -1.985 3.008 1.00 0.00 N ATOM 206 CA CYS A 18 5.952 -2.810 4.194 1.00 0.00 C ATOM 207 C CYS A 18 4.955 -3.965 4.226 1.00 0.00 C ATOM 208 O CYS A 18 5.334 -5.121 4.411 1.00 0.00 O ATOM 209 CB CYS A 18 5.809 -1.963 5.460 1.00 0.00 C ATOM 210 SG CYS A 18 4.291 -0.958 5.516 1.00 0.00 S ATOM 0 H CYS A 18 4.979 -1.324 3.080 1.00 0.00 H new ATOM 0 HA CYS A 18 6.960 -3.223 4.154 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.828 -2.621 6.329 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.672 -1.303 5.542 1.00 0.00 H new ATOM 0 HG CYS A 18 4.261 -0.279 6.624 1.00 0.00 H new ATOM 215 N GLY A 19 3.678 -3.643 4.045 1.00 0.00 N ATOM 216 CA GLY A 19 2.646 -4.664 4.057 1.00 0.00 C ATOM 217 C GLY A 19 1.600 -4.418 5.125 1.00 0.00 C ATOM 218 O GLY A 19 1.171 -5.346 5.811 1.00 0.00 O ATOM 0 H GLY A 19 3.339 -2.693 3.890 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.163 -4.699 3.081 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.105 -5.639 4.220 1.00 0.00 H new ATOM 222 N LYS A 20 1.187 -3.163 5.269 1.00 0.00 N ATOM 223 CA LYS A 20 0.184 -2.796 6.262 1.00 0.00 C ATOM 224 C LYS A 20 -1.190 -2.645 5.617 1.00 0.00 C ATOM 225 O LYS A 20 -1.332 -2.000 4.578 1.00 0.00 O ATOM 226 CB LYS A 20 0.579 -1.491 6.957 1.00 0.00 C ATOM 227 CG LYS A 20 0.068 -1.383 8.384 1.00 0.00 C ATOM 228 CD LYS A 20 0.546 -0.105 9.052 1.00 0.00 C ATOM 229 CE LYS A 20 1.982 -0.233 9.537 1.00 0.00 C ATOM 230 NZ LYS A 20 2.253 0.648 10.706 1.00 0.00 N ATOM 0 H LYS A 20 1.532 -2.382 4.710 1.00 0.00 H new ATOM 0 HA LYS A 20 0.133 -3.594 7.003 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.666 -1.406 6.962 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.196 -0.650 6.378 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.022 -1.409 8.384 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.408 -2.244 8.959 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.471 0.724 8.349 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.104 0.132 9.894 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.182 -1.269 9.809 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.664 0.021 8.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.242 0.532 11.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.086 1.639 10.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.620 0.389 11.490 1.00 0.00 H new ATOM 244 N VAL A 21 -2.200 -3.244 6.241 1.00 0.00 N ATOM 245 CA VAL A 21 -3.563 -3.174 5.729 1.00 0.00 C ATOM 246 C VAL A 21 -4.332 -2.023 6.368 1.00 0.00 C ATOM 247 O VAL A 21 -4.301 -1.842 7.586 1.00 0.00 O ATOM 248 CB VAL A 21 -4.325 -4.488 5.981 1.00 0.00 C ATOM 249 CG1 VAL A 21 -4.412 -4.778 7.471 1.00 0.00 C ATOM 250 CG2 VAL A 21 -5.713 -4.427 5.360 1.00 0.00 C ATOM 0 H VAL A 21 -2.100 -3.783 7.101 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.489 -3.006 4.655 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.776 -5.302 5.508 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.954 -5.710 7.629 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.407 -4.868 7.883 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.938 -3.964 7.970 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.237 -5.364 5.548 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.273 -3.603 5.802 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.624 -4.270 4.285 1.00 0.00 H new ATOM 260 N PHE A 22 -5.022 -1.247 5.539 1.00 0.00 N ATOM 261 CA PHE A 22 -5.800 -0.112 6.023 1.00 0.00 C ATOM 262 C PHE A 22 -7.267 -0.249 5.626 1.00 0.00 C ATOM 263 O PHE A 22 -7.586 -0.541 4.473 1.00 0.00 O ATOM 264 CB PHE A 22 -5.230 1.196 5.472 1.00 0.00 C ATOM 265 CG PHE A 22 -3.793 1.428 5.843 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.771 0.892 5.077 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.465 2.182 6.958 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.448 1.104 5.417 1.00 0.00 C ATOM 269 CE2 PHE A 22 -2.144 2.397 7.303 1.00 0.00 C ATOM 270 CZ PHE A 22 -1.134 1.858 6.531 1.00 0.00 C ATOM 0 H PHE A 22 -5.058 -1.383 4.529 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.737 -0.097 7.111 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.320 1.193 4.386 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.831 2.028 5.840 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.010 0.302 4.205 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.251 2.607 7.565 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.660 0.680 4.812 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.902 2.986 8.175 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.101 2.026 6.798 1.00 0.00 H new ATOM 280 N THR A 23 -8.157 -0.036 6.590 1.00 0.00 N ATOM 281 CA THR A 23 -9.590 -0.136 6.343 1.00 0.00 C ATOM 282 C THR A 23 -10.050 0.915 5.340 1.00 0.00 C ATOM 283 O THR A 23 -11.123 0.795 4.747 1.00 0.00 O ATOM 284 CB THR A 23 -10.397 0.025 7.645 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.828 1.064 8.449 1.00 0.00 O ATOM 286 CG2 THR A 23 -10.421 -1.277 8.431 1.00 0.00 C ATOM 0 H THR A 23 -7.910 0.207 7.549 1.00 0.00 H new ATOM 0 HA THR A 23 -9.771 -1.129 5.932 1.00 0.00 H new ATOM 0 HB THR A 23 -11.421 0.290 7.382 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.348 1.161 9.274 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.997 -1.139 9.346 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.882 -2.058 7.827 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.402 -1.568 8.684 1.00 0.00 H new ATOM 294 N HIS A 24 -9.232 1.946 5.153 1.00 0.00 N ATOM 295 CA HIS A 24 -9.555 3.019 4.219 1.00 0.00 C ATOM 296 C HIS A 24 -8.306 3.491 3.480 1.00 0.00 C ATOM 297 O HIS A 24 -7.383 4.037 4.084 1.00 0.00 O ATOM 298 CB HIS A 24 -10.197 4.193 4.960 1.00 0.00 C ATOM 299 CG HIS A 24 -9.440 4.616 6.181 1.00 0.00 C ATOM 300 ND1 HIS A 24 -9.165 5.934 6.477 1.00 0.00 N ATOM 301 CD2 HIS A 24 -8.900 3.886 7.186 1.00 0.00 C ATOM 302 CE1 HIS A 24 -8.488 5.997 7.610 1.00 0.00 C ATOM 303 NE2 HIS A 24 -8.314 4.768 8.060 1.00 0.00 N ATOM 0 H HIS A 24 -8.341 2.061 5.636 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.263 2.629 3.488 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.277 5.041 4.280 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.212 3.919 5.248 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.926 2.811 7.282 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -8.137 6.900 8.087 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -7.824 4.515 8.918 1.00 0.00 H new ATOM 311 N LYS A 25 -8.284 3.275 2.169 1.00 0.00 N ATOM 312 CA LYS A 25 -7.150 3.678 1.346 1.00 0.00 C ATOM 313 C LYS A 25 -6.529 4.969 1.869 1.00 0.00 C ATOM 314 O LYS A 25 -5.310 5.072 2.010 1.00 0.00 O ATOM 315 CB LYS A 25 -7.589 3.863 -0.108 1.00 0.00 C ATOM 316 CG LYS A 25 -6.492 3.568 -1.117 1.00 0.00 C ATOM 317 CD LYS A 25 -6.955 3.839 -2.539 1.00 0.00 C ATOM 318 CE LYS A 25 -7.950 2.790 -3.011 1.00 0.00 C ATOM 319 NZ LYS A 25 -8.812 3.299 -4.113 1.00 0.00 N ATOM 0 H LYS A 25 -9.039 2.823 1.654 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.399 2.889 1.395 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.440 3.211 -0.308 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.933 4.888 -0.247 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.618 4.180 -0.895 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.183 2.527 -1.026 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.414 4.826 -2.591 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.094 3.852 -3.207 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.411 1.905 -3.350 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.576 2.480 -2.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.476 2.554 -4.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.346 4.128 -3.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.217 3.571 -4.922 1.00 0.00 H new ATOM 333 N THR A 26 -7.376 5.953 2.158 1.00 0.00 N ATOM 334 CA THR A 26 -6.910 7.237 2.666 1.00 0.00 C ATOM 335 C THR A 26 -5.709 7.062 3.587 1.00 0.00 C ATOM 336 O THR A 26 -4.637 7.612 3.337 1.00 0.00 O ATOM 337 CB THR A 26 -8.025 7.977 3.430 1.00 0.00 C ATOM 338 OG1 THR A 26 -9.136 8.220 2.561 1.00 0.00 O ATOM 339 CG2 THR A 26 -7.514 9.295 3.991 1.00 0.00 C ATOM 0 H THR A 26 -8.388 5.885 2.049 1.00 0.00 H new ATOM 0 HA THR A 26 -6.616 7.831 1.800 1.00 0.00 H new ATOM 0 HB THR A 26 -8.346 7.348 4.260 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.841 8.689 3.055 1.00 0.00 H new ATOM 0 HG21 THR A 26 -8.319 9.799 4.526 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.688 9.103 4.676 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.169 9.929 3.174 1.00 0.00 H new ATOM 347 N ASN A 27 -5.894 6.290 4.653 1.00 0.00 N ATOM 348 CA ASN A 27 -4.824 6.042 5.612 1.00 0.00 C ATOM 349 C ASN A 27 -3.585 5.491 4.914 1.00 0.00 C ATOM 350 O ASN A 27 -2.466 5.944 5.162 1.00 0.00 O ATOM 351 CB ASN A 27 -5.294 5.061 6.689 1.00 0.00 C ATOM 352 CG ASN A 27 -4.479 5.169 7.964 1.00 0.00 C ATOM 353 OD1 ASN A 27 -3.260 4.996 7.951 1.00 0.00 O ATOM 354 ND2 ASN A 27 -5.151 5.455 9.073 1.00 0.00 N ATOM 0 H ASN A 27 -6.775 5.826 4.874 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.564 6.991 6.081 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.344 5.249 6.915 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.228 4.043 6.304 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.657 5.539 9.961 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.161 5.590 9.037 1.00 0.00 H new ATOM 361 N LEU A 28 -3.791 4.513 4.039 1.00 0.00 N ATOM 362 CA LEU A 28 -2.690 3.900 3.303 1.00 0.00 C ATOM 363 C LEU A 28 -1.900 4.951 2.531 1.00 0.00 C ATOM 364 O LEU A 28 -0.669 4.954 2.549 1.00 0.00 O ATOM 365 CB LEU A 28 -3.223 2.837 2.341 1.00 0.00 C ATOM 366 CG LEU A 28 -2.261 2.382 1.243 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.193 1.464 1.817 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.020 1.685 0.124 1.00 0.00 C ATOM 0 H LEU A 28 -4.710 4.127 3.822 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.022 3.427 4.023 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.517 1.964 2.923 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.126 3.224 1.868 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.770 3.263 0.828 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.517 1.150 1.021 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.629 1.996 2.583 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.666 0.587 2.258 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.319 1.368 -0.648 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.538 0.813 0.524 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.747 2.374 -0.306 1.00 0.00 H new ATOM 380 N ILE A 29 -2.615 5.844 1.855 1.00 0.00 N ATOM 381 CA ILE A 29 -1.981 6.902 1.079 1.00 0.00 C ATOM 382 C ILE A 29 -1.174 7.833 1.978 1.00 0.00 C ATOM 383 O ILE A 29 -0.105 8.311 1.594 1.00 0.00 O ATOM 384 CB ILE A 29 -3.020 7.731 0.301 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.748 6.850 -0.717 1.00 0.00 C ATOM 386 CG2 ILE A 29 -2.348 8.907 -0.392 1.00 0.00 C ATOM 387 CD1 ILE A 29 -5.056 7.438 -1.198 1.00 0.00 C ATOM 0 H ILE A 29 -3.635 5.856 1.829 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.313 6.415 0.369 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.754 8.122 1.006 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.096 6.685 -1.575 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.940 5.875 -0.270 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.095 9.483 -0.938 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.871 9.544 0.353 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.595 8.537 -1.088 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.517 6.761 -1.917 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.726 7.578 -0.350 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.869 8.400 -1.675 1.00 0.00 H new ATOM 399 N ILE A 30 -1.691 8.086 3.175 1.00 0.00 N ATOM 400 CA ILE A 30 -1.017 8.958 4.129 1.00 0.00 C ATOM 401 C ILE A 30 0.157 8.245 4.791 1.00 0.00 C ATOM 402 O ILE A 30 1.170 8.865 5.118 1.00 0.00 O ATOM 403 CB ILE A 30 -1.984 9.453 5.221 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.155 10.209 4.590 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.251 10.338 6.217 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.189 10.668 5.594 1.00 0.00 C ATOM 0 H ILE A 30 -2.574 7.700 3.508 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.648 9.815 3.566 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.378 8.589 5.755 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.770 11.077 4.054 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.636 9.567 3.853 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -1.948 10.680 6.982 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.447 9.770 6.686 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.831 11.200 5.698 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -4.989 11.196 5.076 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.602 9.803 6.113 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -3.722 11.336 6.318 1.00 0.00 H new ATOM 418 N HIS A 31 0.015 6.938 4.986 1.00 0.00 N ATOM 419 CA HIS A 31 1.065 6.138 5.607 1.00 0.00 C ATOM 420 C HIS A 31 2.258 5.985 4.669 1.00 0.00 C ATOM 421 O HIS A 31 3.374 6.383 5.000 1.00 0.00 O ATOM 422 CB HIS A 31 0.525 4.761 5.994 1.00 0.00 C ATOM 423 CG HIS A 31 1.589 3.715 6.121 1.00 0.00 C ATOM 424 ND1 HIS A 31 2.152 3.357 7.328 1.00 0.00 N ATOM 425 CD2 HIS A 31 2.192 2.947 5.184 1.00 0.00 C ATOM 426 CE1 HIS A 31 3.056 2.415 7.127 1.00 0.00 C ATOM 427 NE2 HIS A 31 3.100 2.148 5.835 1.00 0.00 N ATOM 0 H HIS A 31 -0.817 6.410 4.723 1.00 0.00 H new ATOM 0 HA HIS A 31 1.397 6.655 6.507 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.008 4.842 6.941 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.200 4.441 5.246 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.996 2.960 4.122 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.657 1.943 7.890 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.709 1.460 5.392 1.00 0.00 H new ATOM 435 N GLN A 32 2.013 5.404 3.498 1.00 0.00 N ATOM 436 CA GLN A 32 3.069 5.197 2.514 1.00 0.00 C ATOM 437 C GLN A 32 4.072 6.346 2.541 1.00 0.00 C ATOM 438 O GLN A 32 5.258 6.155 2.270 1.00 0.00 O ATOM 439 CB GLN A 32 2.469 5.061 1.113 1.00 0.00 C ATOM 440 CG GLN A 32 1.727 3.753 0.893 1.00 0.00 C ATOM 441 CD GLN A 32 0.929 3.744 -0.396 1.00 0.00 C ATOM 442 OE1 GLN A 32 0.920 4.725 -1.141 1.00 0.00 O ATOM 443 NE2 GLN A 32 0.255 2.633 -0.668 1.00 0.00 N ATOM 0 H GLN A 32 1.094 5.069 3.208 1.00 0.00 H new ATOM 0 HA GLN A 32 3.593 4.276 2.769 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.785 5.891 0.938 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.267 5.145 0.375 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.443 2.932 0.878 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.055 3.575 1.733 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.291 1.844 -0.023 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.298 2.568 -1.522 1.00 0.00 H new ATOM 452 N LYS A 33 3.588 7.539 2.870 1.00 0.00 N ATOM 453 CA LYS A 33 4.442 8.719 2.934 1.00 0.00 C ATOM 454 C LYS A 33 5.714 8.429 3.723 1.00 0.00 C ATOM 455 O LYS A 33 6.819 8.736 3.273 1.00 0.00 O ATOM 456 CB LYS A 33 3.687 9.886 3.574 1.00 0.00 C ATOM 457 CG LYS A 33 2.455 10.315 2.795 1.00 0.00 C ATOM 458 CD LYS A 33 2.182 11.800 2.957 1.00 0.00 C ATOM 459 CE LYS A 33 1.289 12.328 1.844 1.00 0.00 C ATOM 460 NZ LYS A 33 -0.148 12.035 2.101 1.00 0.00 N ATOM 0 H LYS A 33 2.609 7.714 3.096 1.00 0.00 H new ATOM 0 HA LYS A 33 4.722 8.989 1.916 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.388 9.604 4.584 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.362 10.737 3.667 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.592 10.082 1.739 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.591 9.746 3.137 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.708 11.981 3.922 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.125 12.346 2.958 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.428 13.405 1.746 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.587 11.881 0.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.740 12.687 1.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.358 11.055 1.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.352 12.158 3.113 1.00 0.00 H new ATOM 474 N ILE A 34 5.552 7.835 4.901 1.00 0.00 N ATOM 475 CA ILE A 34 6.688 7.501 5.750 1.00 0.00 C ATOM 476 C ILE A 34 7.814 6.868 4.940 1.00 0.00 C ATOM 477 O ILE A 34 8.982 6.933 5.323 1.00 0.00 O ATOM 478 CB ILE A 34 6.281 6.538 6.882 1.00 0.00 C ATOM 479 CG1 ILE A 34 5.883 5.178 6.305 1.00 0.00 C ATOM 480 CG2 ILE A 34 5.139 7.130 7.695 1.00 0.00 C ATOM 481 CD1 ILE A 34 6.166 4.021 7.237 1.00 0.00 C ATOM 0 H ILE A 34 4.645 7.575 5.289 1.00 0.00 H new ATOM 0 HA ILE A 34 7.040 8.435 6.187 1.00 0.00 H new ATOM 0 HB ILE A 34 7.136 6.395 7.543 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.819 5.191 6.067 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.418 5.019 5.369 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.862 6.439 8.491 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.456 8.077 8.131 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.280 7.299 7.046 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.859 3.089 6.763 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.233 3.983 7.456 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.610 4.157 8.165 1.00 0.00 H new ATOM 493 N HIS A 35 7.454 6.257 3.815 1.00 0.00 N ATOM 494 CA HIS A 35 8.435 5.614 2.948 1.00 0.00 C ATOM 495 C HIS A 35 9.120 6.638 2.049 1.00 0.00 C ATOM 496 O HIS A 35 10.311 6.525 1.755 1.00 0.00 O ATOM 497 CB HIS A 35 7.763 4.538 2.094 1.00 0.00 C ATOM 498 CG HIS A 35 7.166 3.423 2.896 1.00 0.00 C ATOM 499 ND1 HIS A 35 7.839 2.785 3.917 1.00 0.00 N ATOM 500 CD2 HIS A 35 5.949 2.834 2.824 1.00 0.00 C ATOM 501 CE1 HIS A 35 7.063 1.851 4.436 1.00 0.00 C ATOM 502 NE2 HIS A 35 5.910 1.860 3.791 1.00 0.00 N ATOM 0 H HIS A 35 6.492 6.194 3.483 1.00 0.00 H new ATOM 0 HA HIS A 35 9.191 5.148 3.579 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.981 5.000 1.491 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.497 4.124 1.402 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.156 3.084 2.134 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.326 1.192 5.250 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.120 1.244 3.981 1.00 0.00 H new