USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 170 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 24 GLN : amide:sc= -0.0896 X(o=-2.3,f=-2) USER MOD Set 1.2: A 25 ASN : amide:sc= -2.24 X(o=-2.3,f=-2) USER MOD Set 1.3: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 150:sc= -1.51! USER MOD Set 2.2: A 18 CYS SG : rot -31:sc= -0.0865 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.97 K(o=-11,f=-13) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -7.21! C(o=-11!,f=-11!) USER MOD Single : A 14 LYS NZ :NH3+ -110:sc= 1.05 (180deg=-0.41) USER MOD Single : A 16 ASN : amide:sc= -1.77 K(o=-1.8,f=-3.5!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.53 K(o=-2.5,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -3.132 -2.899 -1.168 1.00 0.00 N ATOM 160 CA LYS A 14 -1.771 -3.279 -0.807 1.00 0.00 C ATOM 161 C LYS A 14 -0.753 -2.373 -1.493 1.00 0.00 C ATOM 162 O LYS A 14 -0.807 -2.168 -2.706 1.00 0.00 O ATOM 163 CB LYS A 14 -1.510 -4.738 -1.189 1.00 0.00 C ATOM 164 CG LYS A 14 -0.038 -5.115 -1.177 1.00 0.00 C ATOM 165 CD LYS A 14 0.152 -6.620 -1.278 1.00 0.00 C ATOM 166 CE LYS A 14 1.419 -7.070 -0.567 1.00 0.00 C ATOM 167 NZ LYS A 14 1.176 -7.350 0.876 1.00 0.00 N ATOM 0 HA LYS A 14 -1.662 -3.166 0.272 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.049 -5.388 -0.499 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.916 -4.923 -2.184 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.471 -4.626 -2.008 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.425 -4.749 -0.260 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.710 -7.127 -0.844 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.199 -6.912 -2.327 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.808 -7.966 -1.050 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.183 -6.299 -0.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.639 -6.620 1.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.153 -7.342 1.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.566 -8.283 1.119 1.00 0.00 H new ATOM 181 N CYS A 15 0.175 -1.834 -0.709 1.00 0.00 N ATOM 182 CA CYS A 15 1.206 -0.951 -1.239 1.00 0.00 C ATOM 183 C CYS A 15 2.186 -1.725 -2.117 1.00 0.00 C ATOM 184 O CYS A 15 2.272 -2.949 -2.038 1.00 0.00 O ATOM 185 CB CYS A 15 1.959 -0.267 -0.096 1.00 0.00 C ATOM 186 SG CYS A 15 3.545 0.478 -0.592 1.00 0.00 S ATOM 0 H CYS A 15 0.234 -1.994 0.297 1.00 0.00 H new ATOM 0 HA CYS A 15 0.719 -0.191 -1.850 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.323 0.509 0.331 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.143 -0.997 0.692 1.00 0.00 H new ATOM 0 HG CYS A 15 3.799 1.503 0.167 1.00 0.00 H new ATOM 191 N ASN A 16 2.922 -1.000 -2.953 1.00 0.00 N ATOM 192 CA ASN A 16 3.896 -1.617 -3.846 1.00 0.00 C ATOM 193 C ASN A 16 5.320 -1.302 -3.399 1.00 0.00 C ATOM 194 O ASN A 16 6.219 -2.134 -3.526 1.00 0.00 O ATOM 195 CB ASN A 16 3.681 -1.134 -5.281 1.00 0.00 C ATOM 196 CG ASN A 16 3.283 0.328 -5.345 1.00 0.00 C ATOM 197 OD1 ASN A 16 2.230 0.719 -4.841 1.00 0.00 O ATOM 198 ND2 ASN A 16 4.125 1.144 -5.969 1.00 0.00 N ATOM 0 H ASN A 16 2.862 0.015 -3.031 1.00 0.00 H new ATOM 0 HA ASN A 16 3.753 -2.697 -3.808 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.597 -1.284 -5.853 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.907 -1.739 -5.753 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.910 2.138 -6.045 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.987 0.777 -6.372 1.00 0.00 H new ATOM 205 N GLU A 17 5.518 -0.097 -2.875 1.00 0.00 N ATOM 206 CA GLU A 17 6.833 0.328 -2.410 1.00 0.00 C ATOM 207 C GLU A 17 7.417 -0.687 -1.431 1.00 0.00 C ATOM 208 O GLU A 17 8.488 -1.248 -1.667 1.00 0.00 O ATOM 209 CB GLU A 17 6.743 1.702 -1.743 1.00 0.00 C ATOM 210 CG GLU A 17 6.874 2.861 -2.717 1.00 0.00 C ATOM 211 CD GLU A 17 6.018 2.680 -3.956 1.00 0.00 C ATOM 212 OE1 GLU A 17 4.826 2.340 -3.810 1.00 0.00 O ATOM 213 OE2 GLU A 17 6.542 2.880 -5.072 1.00 0.00 O ATOM 0 H GLU A 17 4.784 0.603 -2.762 1.00 0.00 H new ATOM 0 HA GLU A 17 7.492 0.395 -3.275 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.789 1.782 -1.222 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.526 1.782 -0.988 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.590 3.786 -2.216 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.918 2.966 -3.013 1.00 0.00 H new ATOM 220 N CYS A 18 6.707 -0.918 -0.332 1.00 0.00 N ATOM 221 CA CYS A 18 7.154 -1.863 0.683 1.00 0.00 C ATOM 222 C CYS A 18 6.386 -3.178 0.578 1.00 0.00 C ATOM 223 O CYS A 18 6.978 -4.256 0.570 1.00 0.00 O ATOM 224 CB CYS A 18 6.974 -1.266 2.080 1.00 0.00 C ATOM 225 SG CYS A 18 5.272 -0.731 2.447 1.00 0.00 S ATOM 0 H CYS A 18 5.819 -0.463 -0.122 1.00 0.00 H new ATOM 0 HA CYS A 18 8.212 -2.065 0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.279 -2.005 2.821 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.643 -0.412 2.187 1.00 0.00 H new ATOM 0 HG CYS A 18 4.696 -0.333 1.351 1.00 0.00 H new ATOM 230 N GLY A 19 5.062 -3.079 0.496 1.00 0.00 N ATOM 231 CA GLY A 19 4.235 -4.267 0.392 1.00 0.00 C ATOM 232 C GLY A 19 3.270 -4.405 1.552 1.00 0.00 C ATOM 233 O GLY A 19 2.954 -5.516 1.979 1.00 0.00 O ATOM 0 H GLY A 19 4.548 -2.198 0.500 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.674 -4.234 -0.542 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.875 -5.149 0.349 1.00 0.00 H new ATOM 237 N LYS A 20 2.800 -3.273 2.067 1.00 0.00 N ATOM 238 CA LYS A 20 1.866 -3.271 3.186 1.00 0.00 C ATOM 239 C LYS A 20 0.433 -3.467 2.699 1.00 0.00 C ATOM 240 O LYS A 20 0.163 -3.421 1.499 1.00 0.00 O ATOM 241 CB LYS A 20 1.975 -1.959 3.966 1.00 0.00 C ATOM 242 CG LYS A 20 1.639 -2.098 5.441 1.00 0.00 C ATOM 243 CD LYS A 20 2.282 -0.997 6.266 1.00 0.00 C ATOM 244 CE LYS A 20 1.800 -1.026 7.708 1.00 0.00 C ATOM 245 NZ LYS A 20 1.821 0.327 8.328 1.00 0.00 N ATOM 0 H LYS A 20 3.051 -2.345 1.726 1.00 0.00 H new ATOM 0 HA LYS A 20 2.125 -4.101 3.844 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.989 -1.571 3.868 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.307 -1.223 3.518 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.557 -2.068 5.573 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.977 -3.069 5.802 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.366 -1.109 6.241 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.051 -0.028 5.824 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.787 -1.426 7.744 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.430 -1.701 8.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.485 0.264 9.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.792 0.699 8.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.200 0.965 7.790 1.00 0.00 H new ATOM 259 N VAL A 21 -0.482 -3.684 3.638 1.00 0.00 N ATOM 260 CA VAL A 21 -1.887 -3.884 3.305 1.00 0.00 C ATOM 261 C VAL A 21 -2.780 -2.938 4.099 1.00 0.00 C ATOM 262 O VAL A 21 -2.394 -2.445 5.159 1.00 0.00 O ATOM 263 CB VAL A 21 -2.327 -5.335 3.574 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.826 -5.487 3.364 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.555 -6.299 2.686 1.00 0.00 C ATOM 0 H VAL A 21 -0.275 -3.726 4.636 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.993 -3.672 2.241 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.104 -5.577 4.613 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.118 -6.519 3.559 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.358 -4.824 4.047 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.078 -5.227 2.336 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.879 -7.320 2.889 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.744 -6.060 1.639 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.488 -6.209 2.892 1.00 0.00 H new ATOM 275 N PHE A 22 -3.978 -2.689 3.580 1.00 0.00 N ATOM 276 CA PHE A 22 -4.928 -1.801 4.241 1.00 0.00 C ATOM 277 C PHE A 22 -6.363 -2.184 3.893 1.00 0.00 C ATOM 278 O PHE A 22 -6.607 -2.929 2.943 1.00 0.00 O ATOM 279 CB PHE A 22 -4.665 -0.348 3.839 1.00 0.00 C ATOM 280 CG PHE A 22 -3.291 0.135 4.205 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.031 0.633 5.472 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.258 0.093 3.282 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.768 1.078 5.812 1.00 0.00 C ATOM 284 CE2 PHE A 22 -0.993 0.537 3.616 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.748 1.031 4.883 1.00 0.00 C ATOM 0 H PHE A 22 -4.314 -3.089 2.704 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.794 -1.903 5.318 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.802 -0.247 2.762 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.406 0.293 4.317 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.825 0.674 6.202 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.444 -0.291 2.290 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.579 1.462 6.803 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.197 0.498 2.888 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.240 1.380 5.146 1.00 0.00 H new ATOM 295 N THR A 23 -7.312 -1.670 4.671 1.00 0.00 N ATOM 296 CA THR A 23 -8.723 -1.959 4.447 1.00 0.00 C ATOM 297 C THR A 23 -9.424 -0.787 3.772 1.00 0.00 C ATOM 298 O THR A 23 -10.327 -0.978 2.959 1.00 0.00 O ATOM 299 CB THR A 23 -9.445 -2.283 5.769 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.812 -2.623 5.509 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.384 -1.100 6.723 1.00 0.00 C ATOM 0 H THR A 23 -7.128 -1.052 5.461 1.00 0.00 H new ATOM 0 HA THR A 23 -8.768 -2.830 3.793 1.00 0.00 H new ATOM 0 HB THR A 23 -8.942 -3.131 6.234 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.264 -2.829 6.354 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.900 -1.352 7.649 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.343 -0.862 6.941 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.865 -0.237 6.263 1.00 0.00 H new ATOM 309 N GLN A 24 -9.001 0.426 4.114 1.00 0.00 N ATOM 310 CA GLN A 24 -9.590 1.630 3.539 1.00 0.00 C ATOM 311 C GLN A 24 -8.586 2.356 2.650 1.00 0.00 C ATOM 312 O GLN A 24 -7.401 2.433 2.970 1.00 0.00 O ATOM 313 CB GLN A 24 -10.076 2.565 4.648 1.00 0.00 C ATOM 314 CG GLN A 24 -11.108 3.578 4.180 1.00 0.00 C ATOM 315 CD GLN A 24 -12.429 2.936 3.805 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.885 3.047 2.667 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.052 2.259 4.763 1.00 0.00 N ATOM 0 H GLN A 24 -8.253 0.601 4.786 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.441 1.331 2.926 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.504 1.968 5.453 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.220 3.096 5.065 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.276 4.311 4.969 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.715 4.120 3.320 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.638 2.193 5.693 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.945 1.805 4.569 1.00 0.00 H new ATOM 326 N ASN A 25 -9.069 2.887 1.531 1.00 0.00 N ATOM 327 CA ASN A 25 -8.213 3.606 0.595 1.00 0.00 C ATOM 328 C ASN A 25 -7.347 4.628 1.324 1.00 0.00 C ATOM 329 O ASN A 25 -6.120 4.602 1.225 1.00 0.00 O ATOM 330 CB ASN A 25 -9.061 4.306 -0.470 1.00 0.00 C ATOM 331 CG ASN A 25 -10.120 5.207 0.136 1.00 0.00 C ATOM 332 OD1 ASN A 25 -9.913 6.412 0.285 1.00 0.00 O ATOM 333 ND2 ASN A 25 -11.261 4.626 0.487 1.00 0.00 N ATOM 0 H ASN A 25 -10.048 2.833 1.251 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.558 2.882 0.110 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.412 4.896 -1.117 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.542 3.556 -1.099 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.011 5.182 0.899 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.388 3.624 0.345 1.00 0.00 H new ATOM 340 N SER A 26 -7.994 5.528 2.058 1.00 0.00 N ATOM 341 CA SER A 26 -7.284 6.561 2.802 1.00 0.00 C ATOM 342 C SER A 26 -6.046 5.986 3.484 1.00 0.00 C ATOM 343 O SER A 26 -4.916 6.346 3.151 1.00 0.00 O ATOM 344 CB SER A 26 -8.207 7.193 3.846 1.00 0.00 C ATOM 345 OG SER A 26 -9.385 7.701 3.244 1.00 0.00 O ATOM 0 H SER A 26 -9.009 5.562 2.153 1.00 0.00 H new ATOM 0 HA SER A 26 -6.966 7.328 2.096 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.471 6.451 4.600 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.682 7.998 4.361 1.00 0.00 H new ATOM 0 HG SER A 26 -9.959 8.098 3.932 1.00 0.00 H new ATOM 351 N HIS A 27 -6.267 5.090 4.440 1.00 0.00 N ATOM 352 CA HIS A 27 -5.170 4.464 5.169 1.00 0.00 C ATOM 353 C HIS A 27 -4.003 4.157 4.236 1.00 0.00 C ATOM 354 O HIS A 27 -2.840 4.338 4.599 1.00 0.00 O ATOM 355 CB HIS A 27 -5.648 3.179 5.846 1.00 0.00 C ATOM 356 CG HIS A 27 -6.933 3.340 6.597 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.758 2.281 6.914 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.535 4.445 7.096 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.811 2.728 7.574 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.700 4.038 7.698 1.00 0.00 N ATOM 0 H HIS A 27 -7.195 4.781 4.728 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.828 5.163 5.932 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.774 2.405 5.089 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.876 2.831 6.533 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.167 5.458 7.032 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.625 2.125 7.949 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.371 4.648 8.165 1.00 0.00 H new ATOM 368 N LEU A 28 -4.320 3.691 3.033 1.00 0.00 N ATOM 369 CA LEU A 28 -3.297 3.358 2.047 1.00 0.00 C ATOM 370 C LEU A 28 -2.704 4.621 1.431 1.00 0.00 C ATOM 371 O LEU A 28 -1.527 4.923 1.624 1.00 0.00 O ATOM 372 CB LEU A 28 -3.888 2.470 0.950 1.00 0.00 C ATOM 373 CG LEU A 28 -3.129 2.449 -0.377 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.743 1.851 -0.190 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.911 1.670 -1.425 1.00 0.00 C ATOM 0 H LEU A 28 -5.277 3.535 2.717 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.500 2.815 2.555 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.946 1.449 1.328 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.910 2.797 0.756 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.015 3.476 -0.725 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.218 1.844 -1.145 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.182 2.449 0.528 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.834 0.830 0.181 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.357 1.665 -2.363 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.056 0.645 -1.084 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.882 2.141 -1.580 1.00 0.00 H new ATOM 387 N ALA A 29 -3.528 5.355 0.690 1.00 0.00 N ATOM 388 CA ALA A 29 -3.086 6.587 0.049 1.00 0.00 C ATOM 389 C ALA A 29 -2.171 7.387 0.969 1.00 0.00 C ATOM 390 O ALA A 29 -1.164 7.943 0.530 1.00 0.00 O ATOM 391 CB ALA A 29 -4.285 7.426 -0.366 1.00 0.00 C ATOM 0 H ALA A 29 -4.505 5.118 0.519 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.518 6.320 -0.842 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.940 8.343 -0.843 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.899 6.861 -1.067 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.877 7.676 0.515 1.00 0.00 H new ATOM 397 N ARG A 30 -2.528 7.443 2.248 1.00 0.00 N ATOM 398 CA ARG A 30 -1.739 8.177 3.231 1.00 0.00 C ATOM 399 C ARG A 30 -0.445 7.436 3.554 1.00 0.00 C ATOM 400 O ARG A 30 0.600 8.052 3.763 1.00 0.00 O ATOM 401 CB ARG A 30 -2.550 8.391 4.510 1.00 0.00 C ATOM 402 CG ARG A 30 -2.760 7.120 5.318 1.00 0.00 C ATOM 403 CD ARG A 30 -3.227 7.430 6.731 1.00 0.00 C ATOM 404 NE ARG A 30 -2.219 8.161 7.494 1.00 0.00 N ATOM 405 CZ ARG A 30 -2.181 8.192 8.821 1.00 0.00 C ATOM 406 NH1 ARG A 30 -3.091 7.537 9.529 1.00 0.00 N ATOM 407 NH2 ARG A 30 -1.232 8.880 9.443 1.00 0.00 N ATOM 0 H ARG A 30 -3.359 6.989 2.628 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.484 9.147 2.804 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.043 9.128 5.133 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.522 8.810 4.248 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.496 6.489 4.820 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.829 6.554 5.357 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.145 8.016 6.689 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.467 6.500 7.246 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.505 8.676 6.979 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.822 7.008 9.054 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.060 7.562 10.548 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.531 9.386 8.902 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.204 8.903 10.462 1.00 0.00 H new ATOM 421 N HIS A 31 -0.523 6.109 3.592 1.00 0.00 N ATOM 422 CA HIS A 31 0.641 5.283 3.890 1.00 0.00 C ATOM 423 C HIS A 31 1.748 5.515 2.865 1.00 0.00 C ATOM 424 O HIS A 31 2.907 5.724 3.225 1.00 0.00 O ATOM 425 CB HIS A 31 0.252 3.805 3.911 1.00 0.00 C ATOM 426 CG HIS A 31 1.383 2.883 3.571 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.382 2.557 4.464 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.668 2.215 2.429 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.234 1.730 3.885 1.00 0.00 C ATOM 430 NE2 HIS A 31 2.823 1.506 2.649 1.00 0.00 N ATOM 0 H HIS A 31 -1.380 5.583 3.420 1.00 0.00 H new ATOM 0 HA HIS A 31 1.015 5.567 4.874 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.127 3.552 4.901 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.563 3.642 3.206 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.094 2.236 1.515 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.116 1.309 4.344 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.288 0.904 1.969 1.00 0.00 H new ATOM 438 N ARG A 32 1.383 5.477 1.588 1.00 0.00 N ATOM 439 CA ARG A 32 2.345 5.682 0.512 1.00 0.00 C ATOM 440 C ARG A 32 3.186 6.929 0.764 1.00 0.00 C ATOM 441 O ARG A 32 4.266 7.087 0.197 1.00 0.00 O ATOM 442 CB ARG A 32 1.622 5.804 -0.831 1.00 0.00 C ATOM 443 CG ARG A 32 0.802 4.577 -1.195 1.00 0.00 C ATOM 444 CD ARG A 32 -0.372 4.938 -2.092 1.00 0.00 C ATOM 445 NE ARG A 32 0.022 5.036 -3.495 1.00 0.00 N ATOM 446 CZ ARG A 32 0.130 3.987 -4.304 1.00 0.00 C ATOM 447 NH1 ARG A 32 -0.125 2.768 -3.850 1.00 0.00 N ATOM 448 NH2 ARG A 32 0.494 4.158 -5.568 1.00 0.00 N ATOM 0 H ARG A 32 0.428 5.306 1.273 1.00 0.00 H new ATOM 0 HA ARG A 32 3.008 4.818 0.483 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.966 6.674 -0.803 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.358 5.985 -1.615 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.438 3.850 -1.701 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.434 4.101 -0.286 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.154 4.186 -1.987 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.798 5.888 -1.768 1.00 0.00 H new ATOM 0 HE ARG A 32 0.225 5.960 -3.875 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.405 2.634 -2.878 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.042 1.964 -4.472 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.691 5.095 -5.920 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.577 3.353 -6.188 1.00 0.00 H new ATOM 462 N GLY A 33 2.682 7.814 1.619 1.00 0.00 N ATOM 463 CA GLY A 33 3.399 9.036 1.931 1.00 0.00 C ATOM 464 C GLY A 33 4.800 8.771 2.447 1.00 0.00 C ATOM 465 O GLY A 33 5.736 9.502 2.122 1.00 0.00 O ATOM 0 H GLY A 33 1.790 7.706 2.101 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.456 9.658 1.038 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.841 9.600 2.678 1.00 0.00 H new ATOM 469 N ILE A 34 4.944 7.725 3.252 1.00 0.00 N ATOM 470 CA ILE A 34 6.240 7.366 3.814 1.00 0.00 C ATOM 471 C ILE A 34 7.289 7.208 2.718 1.00 0.00 C ATOM 472 O ILE A 34 8.475 7.456 2.938 1.00 0.00 O ATOM 473 CB ILE A 34 6.161 6.059 4.625 1.00 0.00 C ATOM 474 CG1 ILE A 34 5.937 4.867 3.691 1.00 0.00 C ATOM 475 CG2 ILE A 34 5.049 6.145 5.659 1.00 0.00 C ATOM 476 CD1 ILE A 34 5.944 3.533 4.403 1.00 0.00 C ATOM 0 H ILE A 34 4.179 7.110 3.530 1.00 0.00 H new ATOM 0 HA ILE A 34 6.531 8.179 4.479 1.00 0.00 H new ATOM 0 HB ILE A 34 7.106 5.914 5.148 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.983 4.991 3.179 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.712 4.865 2.925 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.005 5.214 6.224 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.248 6.974 6.339 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.096 6.309 5.156 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.780 2.734 3.680 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.907 3.387 4.893 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.151 3.515 5.150 1.00 0.00 H new ATOM 488 N HIS A 35 6.844 6.796 1.535 1.00 0.00 N ATOM 489 CA HIS A 35 7.744 6.607 0.403 1.00 0.00 C ATOM 490 C HIS A 35 7.916 7.908 -0.377 1.00 0.00 C ATOM 491 O HIS A 35 9.028 8.272 -0.761 1.00 0.00 O ATOM 492 CB HIS A 35 7.213 5.511 -0.521 1.00 0.00 C ATOM 493 CG HIS A 35 6.839 4.251 0.198 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.745 3.495 0.911 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.649 3.617 0.311 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.128 2.449 1.431 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.855 2.500 1.082 1.00 0.00 N ATOM 0 H HIS A 35 5.866 6.587 1.336 1.00 0.00 H new ATOM 0 HA HIS A 35 8.717 6.304 0.790 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.340 5.888 -1.054 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.970 5.281 -1.271 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.736 3.710 1.020 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.712 3.931 -0.124 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.586 1.682 2.038 1.00 0.00 H new