USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=4 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 15 CYS SG : rot 156:sc= -1.71! USER MOD Set 1.2: A 18 CYS SG : rot -35:sc= -0.811 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.74 K(o=-9.3,f=-11) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -5.09! K(o=-9.3!,f=-8.7) USER MOD Set 2.1: A 26 SER OG : rot 180:sc=-0.00875 USER MOD Set 2.2: A 27 HIS : no HD1:sc= -0.965 K(o=-0.97,f=-1.7) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.122 K(o=-0.12,f=-2.1!) 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 24 GLN : amide:sc= -0.363 X(o=-0.36,f=-0.36) USER MOD Single : A 25 ASN : amide:sc= -0.439 K(o=-0.44,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -3.167 -2.966 -1.219 1.00 0.00 N ATOM 160 CA LYS A 14 -1.810 -3.314 -0.814 1.00 0.00 C ATOM 161 C LYS A 14 -0.789 -2.408 -1.495 1.00 0.00 C ATOM 162 O LYS A 14 -0.799 -2.252 -2.716 1.00 0.00 O ATOM 163 CB LYS A 14 -1.515 -4.777 -1.152 1.00 0.00 C ATOM 164 CG LYS A 14 -0.033 -5.111 -1.164 1.00 0.00 C ATOM 165 CD LYS A 14 0.201 -6.600 -1.360 1.00 0.00 C ATOM 166 CE LYS A 14 1.682 -6.917 -1.505 1.00 0.00 C ATOM 167 NZ LYS A 14 1.906 -8.231 -2.168 1.00 0.00 N ATOM 0 HA LYS A 14 -1.732 -3.173 0.264 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.017 -5.417 -0.427 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.939 -5.008 -2.129 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.460 -4.556 -1.962 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.421 -4.791 -0.226 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.208 -7.149 -0.512 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.334 -6.940 -2.247 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.167 -6.131 -2.084 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.150 -6.922 -0.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.927 -8.410 -2.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.466 -8.985 -1.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.482 -8.218 -3.117 1.00 0.00 H new ATOM 181 N CYS A 15 0.092 -1.813 -0.698 1.00 0.00 N ATOM 182 CA CYS A 15 1.121 -0.924 -1.223 1.00 0.00 C ATOM 183 C CYS A 15 2.102 -1.688 -2.107 1.00 0.00 C ATOM 184 O CYS A 15 2.189 -2.913 -2.039 1.00 0.00 O ATOM 185 CB CYS A 15 1.872 -0.246 -0.076 1.00 0.00 C ATOM 186 SG CYS A 15 3.347 0.686 -0.601 1.00 0.00 S ATOM 0 H CYS A 15 0.114 -1.931 0.315 1.00 0.00 H new ATOM 0 HA CYS A 15 0.632 -0.162 -1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.191 0.432 0.439 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.173 -1.005 0.646 1.00 0.00 H new ATOM 0 HG CYS A 15 3.612 1.609 0.275 1.00 0.00 H new ATOM 191 N ASN A 16 2.838 -0.955 -2.935 1.00 0.00 N ATOM 192 CA ASN A 16 3.813 -1.564 -3.833 1.00 0.00 C ATOM 193 C ASN A 16 5.237 -1.233 -3.395 1.00 0.00 C ATOM 194 O ASN A 16 6.146 -2.050 -3.538 1.00 0.00 O ATOM 195 CB ASN A 16 3.585 -1.085 -5.268 1.00 0.00 C ATOM 196 CG ASN A 16 2.524 -1.896 -5.986 1.00 0.00 C ATOM 197 OD1 ASN A 16 2.196 -3.010 -5.578 1.00 0.00 O ATOM 198 ND2 ASN A 16 1.981 -1.340 -7.063 1.00 0.00 N ATOM 0 H ASN A 16 2.778 0.061 -3.003 1.00 0.00 H new ATOM 0 HA ASN A 16 3.681 -2.645 -3.793 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.290 -0.036 -5.255 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.522 -1.146 -5.822 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.262 -1.839 -7.587 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.283 -0.414 -7.366 1.00 0.00 H new ATOM 205 N GLU A 17 5.421 -0.029 -2.862 1.00 0.00 N ATOM 206 CA GLU A 17 6.734 0.409 -2.403 1.00 0.00 C ATOM 207 C GLU A 17 7.338 -0.603 -1.434 1.00 0.00 C ATOM 208 O GLU A 17 8.429 -1.126 -1.665 1.00 0.00 O ATOM 209 CB GLU A 17 6.632 1.779 -1.729 1.00 0.00 C ATOM 210 CG GLU A 17 6.647 2.942 -2.707 1.00 0.00 C ATOM 211 CD GLU A 17 8.053 3.369 -3.084 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.947 2.499 -3.124 1.00 0.00 O ATOM 213 OE2 GLU A 17 8.257 4.575 -3.339 1.00 0.00 O ATOM 0 H GLU A 17 4.679 0.659 -2.738 1.00 0.00 H new ATOM 0 HA GLU A 17 7.387 0.487 -3.272 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.713 1.819 -1.144 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.460 1.893 -1.030 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.103 2.661 -3.609 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.120 3.789 -2.267 1.00 0.00 H new ATOM 220 N CYS A 18 6.622 -0.874 -0.348 1.00 0.00 N ATOM 221 CA CYS A 18 7.086 -1.822 0.657 1.00 0.00 C ATOM 222 C CYS A 18 6.330 -3.143 0.549 1.00 0.00 C ATOM 223 O CYS A 18 6.931 -4.216 0.553 1.00 0.00 O ATOM 224 CB CYS A 18 6.913 -1.235 2.060 1.00 0.00 C ATOM 225 SG CYS A 18 5.187 -0.847 2.495 1.00 0.00 S ATOM 0 H CYS A 18 5.718 -0.450 -0.142 1.00 0.00 H new ATOM 0 HA CYS A 18 8.144 -2.014 0.479 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.311 -1.941 2.789 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.509 -0.326 2.138 1.00 0.00 H new ATOM 0 HG CYS A 18 4.554 -0.437 1.436 1.00 0.00 H new ATOM 230 N GLY A 19 5.007 -3.055 0.453 1.00 0.00 N ATOM 231 CA GLY A 19 4.190 -4.249 0.345 1.00 0.00 C ATOM 232 C GLY A 19 3.231 -4.403 1.509 1.00 0.00 C ATOM 233 O GLY A 19 2.926 -5.520 1.929 1.00 0.00 O ATOM 0 H GLY A 19 4.486 -2.178 0.448 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.624 -4.215 -0.586 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.837 -5.125 0.293 1.00 0.00 H new ATOM 237 N LYS A 20 2.756 -3.279 2.035 1.00 0.00 N ATOM 238 CA LYS A 20 1.827 -3.293 3.158 1.00 0.00 C ATOM 239 C LYS A 20 0.394 -3.502 2.677 1.00 0.00 C ATOM 240 O LYS A 20 0.104 -3.378 1.488 1.00 0.00 O ATOM 241 CB LYS A 20 1.925 -1.983 3.944 1.00 0.00 C ATOM 242 CG LYS A 20 1.609 -2.135 5.422 1.00 0.00 C ATOM 243 CD LYS A 20 2.242 -1.025 6.244 1.00 0.00 C ATOM 244 CE LYS A 20 1.610 -0.924 7.624 1.00 0.00 C ATOM 245 NZ LYS A 20 2.480 -0.184 8.580 1.00 0.00 N ATOM 0 H LYS A 20 3.000 -2.346 1.701 1.00 0.00 H new ATOM 0 HA LYS A 20 2.098 -4.123 3.810 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.931 -1.579 3.836 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.241 -1.255 3.508 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.529 -2.126 5.567 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.970 -3.101 5.775 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.311 -1.210 6.345 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.131 -0.075 5.721 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.646 -0.421 7.546 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.417 -1.925 8.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.014 -0.137 9.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.391 -0.678 8.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.644 0.780 8.226 1.00 0.00 H new ATOM 259 N VAL A 21 -0.498 -3.820 3.610 1.00 0.00 N ATOM 260 CA VAL A 21 -1.901 -4.044 3.282 1.00 0.00 C ATOM 261 C VAL A 21 -2.812 -3.178 4.143 1.00 0.00 C ATOM 262 O VAL A 21 -2.528 -2.934 5.316 1.00 0.00 O ATOM 263 CB VAL A 21 -2.291 -5.522 3.467 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.750 -5.740 3.096 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.383 -6.420 2.640 1.00 0.00 C ATOM 0 H VAL A 21 -0.274 -3.928 4.599 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.029 -3.770 2.235 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.165 -5.784 4.517 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.007 -6.790 3.233 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.384 -5.125 3.735 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.906 -5.461 2.054 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.673 -7.461 2.783 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.475 -6.159 1.586 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.349 -6.284 2.958 1.00 0.00 H new ATOM 275 N PHE A 22 -3.910 -2.714 3.554 1.00 0.00 N ATOM 276 CA PHE A 22 -4.864 -1.874 4.268 1.00 0.00 C ATOM 277 C PHE A 22 -6.298 -2.255 3.910 1.00 0.00 C ATOM 278 O PHE A 22 -6.531 -3.140 3.086 1.00 0.00 O ATOM 279 CB PHE A 22 -4.620 -0.399 3.942 1.00 0.00 C ATOM 280 CG PHE A 22 -3.231 0.066 4.271 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.931 0.558 5.531 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.224 0.012 3.320 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.653 0.987 5.838 1.00 0.00 C ATOM 284 CE2 PHE A 22 -0.944 0.438 3.622 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.659 0.928 4.881 1.00 0.00 C ATOM 0 H PHE A 22 -4.161 -2.906 2.584 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.721 -2.032 5.337 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.808 -0.234 2.881 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.338 0.210 4.492 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.705 0.607 6.283 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.442 -0.367 2.332 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.432 1.368 6.824 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.167 0.388 2.873 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.340 1.265 5.117 1.00 0.00 H new ATOM 295 N THR A 23 -7.257 -1.581 4.538 1.00 0.00 N ATOM 296 CA THR A 23 -8.667 -1.849 4.289 1.00 0.00 C ATOM 297 C THR A 23 -9.329 -0.683 3.565 1.00 0.00 C ATOM 298 O THR A 23 -10.126 -0.882 2.648 1.00 0.00 O ATOM 299 CB THR A 23 -9.427 -2.122 5.601 1.00 0.00 C ATOM 300 OG1 THR A 23 -8.739 -3.116 6.368 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.848 -2.587 5.317 1.00 0.00 C ATOM 0 H THR A 23 -7.082 -0.846 5.223 1.00 0.00 H new ATOM 0 HA THR A 23 -8.713 -2.737 3.659 1.00 0.00 H new ATOM 0 HB THR A 23 -9.472 -1.193 6.169 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.228 -3.282 7.201 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.365 -2.773 6.258 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.378 -1.816 4.758 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.820 -3.505 4.730 1.00 0.00 H new ATOM 309 N GLN A 24 -8.993 0.534 3.982 1.00 0.00 N ATOM 310 CA GLN A 24 -9.556 1.732 3.372 1.00 0.00 C ATOM 311 C GLN A 24 -8.515 2.449 2.518 1.00 0.00 C ATOM 312 O GLN A 24 -7.330 2.458 2.846 1.00 0.00 O ATOM 313 CB GLN A 24 -10.087 2.678 4.450 1.00 0.00 C ATOM 314 CG GLN A 24 -11.148 3.643 3.945 1.00 0.00 C ATOM 315 CD GLN A 24 -12.278 2.939 3.219 1.00 0.00 C ATOM 316 OE1 GLN A 24 -13.001 2.133 3.805 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.436 3.242 1.936 1.00 0.00 N ATOM 0 H GLN A 24 -8.334 0.716 4.739 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.381 1.427 2.728 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.504 2.088 5.266 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.255 3.249 4.862 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.555 4.203 4.787 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.686 4.367 3.274 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.813 3.916 1.491 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.180 2.801 1.396 1.00 0.00 H new ATOM 326 N ASN A 25 -8.968 3.048 1.421 1.00 0.00 N ATOM 327 CA ASN A 25 -8.075 3.766 0.519 1.00 0.00 C ATOM 328 C ASN A 25 -7.221 4.772 1.286 1.00 0.00 C ATOM 329 O ASN A 25 -5.992 4.710 1.253 1.00 0.00 O ATOM 330 CB ASN A 25 -8.881 4.486 -0.564 1.00 0.00 C ATOM 331 CG ASN A 25 -8.009 5.348 -1.457 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.497 6.384 -1.031 1.00 0.00 O ATOM 333 ND2 ASN A 25 -7.836 4.923 -2.703 1.00 0.00 N ATOM 0 H ASN A 25 -9.947 3.050 1.136 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.414 3.039 0.048 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.404 3.749 -1.174 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.642 5.109 -0.093 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.260 5.461 -3.350 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.279 4.058 -3.013 1.00 0.00 H new ATOM 340 N SER A 26 -7.881 5.696 1.976 1.00 0.00 N ATOM 341 CA SER A 26 -7.183 6.717 2.749 1.00 0.00 C ATOM 342 C SER A 26 -6.040 6.103 3.552 1.00 0.00 C ATOM 343 O SER A 26 -4.904 6.577 3.499 1.00 0.00 O ATOM 344 CB SER A 26 -8.157 7.429 3.689 1.00 0.00 C ATOM 345 OG SER A 26 -8.875 6.499 4.480 1.00 0.00 O ATOM 0 H SER A 26 -8.898 5.759 2.016 1.00 0.00 H new ATOM 0 HA SER A 26 -6.765 7.444 2.052 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.608 8.114 4.336 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.855 8.031 3.107 1.00 0.00 H new ATOM 0 HG SER A 26 -9.489 6.980 5.073 1.00 0.00 H new ATOM 351 N HIS A 27 -6.348 5.045 4.295 1.00 0.00 N ATOM 352 CA HIS A 27 -5.347 4.365 5.109 1.00 0.00 C ATOM 353 C HIS A 27 -4.136 3.976 4.268 1.00 0.00 C ATOM 354 O HIS A 27 -3.000 4.008 4.744 1.00 0.00 O ATOM 355 CB HIS A 27 -5.950 3.121 5.762 1.00 0.00 C ATOM 356 CG HIS A 27 -7.185 3.403 6.561 1.00 0.00 C ATOM 357 ND1 HIS A 27 -8.090 2.425 6.918 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.662 4.561 7.075 1.00 0.00 C ATOM 359 CE1 HIS A 27 -9.071 2.970 7.615 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.835 4.265 7.725 1.00 0.00 N ATOM 0 H HIS A 27 -7.283 4.640 4.350 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.020 5.053 5.888 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.187 2.393 4.987 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.204 2.664 6.411 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.205 5.536 6.990 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.921 2.446 8.025 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.428 4.936 8.213 1.00 0.00 H new ATOM 368 N LEU A 28 -4.384 3.608 3.016 1.00 0.00 N ATOM 369 CA LEU A 28 -3.313 3.212 2.108 1.00 0.00 C ATOM 370 C LEU A 28 -2.601 4.435 1.540 1.00 0.00 C ATOM 371 O LEU A 28 -1.407 4.631 1.765 1.00 0.00 O ATOM 372 CB LEU A 28 -3.873 2.358 0.969 1.00 0.00 C ATOM 373 CG LEU A 28 -3.055 2.342 -0.322 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.693 1.709 -0.084 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.805 1.600 -1.419 1.00 0.00 C ATOM 0 H LEU A 28 -5.317 3.576 2.606 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.590 2.624 2.673 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.972 1.333 1.325 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.877 2.713 0.735 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.902 3.372 -0.645 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.125 1.707 -1.014 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.152 2.282 0.670 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.824 0.684 0.264 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.208 1.598 -2.331 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.988 0.573 -1.104 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.756 2.097 -1.609 1.00 0.00 H new ATOM 387 N ALA A 29 -3.342 5.255 0.802 1.00 0.00 N ATOM 388 CA ALA A 29 -2.783 6.461 0.205 1.00 0.00 C ATOM 389 C ALA A 29 -1.893 7.203 1.197 1.00 0.00 C ATOM 390 O ALA A 29 -0.740 7.515 0.898 1.00 0.00 O ATOM 391 CB ALA A 29 -3.898 7.371 -0.290 1.00 0.00 C ATOM 0 H ALA A 29 -4.331 5.106 0.603 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.167 6.164 -0.644 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.466 8.268 -0.734 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.491 6.846 -1.039 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.537 7.652 0.547 1.00 0.00 H new ATOM 397 N ARG A 30 -2.436 7.484 2.377 1.00 0.00 N ATOM 398 CA ARG A 30 -1.692 8.191 3.411 1.00 0.00 C ATOM 399 C ARG A 30 -0.383 7.473 3.727 1.00 0.00 C ATOM 400 O ARG A 30 0.656 8.107 3.911 1.00 0.00 O ATOM 401 CB ARG A 30 -2.536 8.317 4.681 1.00 0.00 C ATOM 402 CG ARG A 30 -2.653 7.021 5.466 1.00 0.00 C ATOM 403 CD ARG A 30 -3.360 7.236 6.795 1.00 0.00 C ATOM 404 NE ARG A 30 -2.536 7.988 7.738 1.00 0.00 N ATOM 405 CZ ARG A 30 -2.713 7.958 9.054 1.00 0.00 C ATOM 406 NH1 ARG A 30 -3.679 7.217 9.580 1.00 0.00 N ATOM 407 NH2 ARG A 30 -1.923 8.670 9.847 1.00 0.00 N ATOM 0 H ARG A 30 -3.389 7.233 2.640 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.459 9.188 3.037 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.099 9.082 5.323 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.535 8.660 4.411 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.200 6.285 4.876 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.659 6.611 5.644 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.296 7.769 6.626 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.618 6.270 7.229 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.784 8.568 7.366 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.288 6.668 8.974 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.813 7.196 10.591 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.179 9.241 9.446 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.060 8.646 10.858 1.00 0.00 H new ATOM 421 N HIS A 31 -0.442 6.146 3.788 1.00 0.00 N ATOM 422 CA HIS A 31 0.738 5.341 4.081 1.00 0.00 C ATOM 423 C HIS A 31 1.810 5.540 3.014 1.00 0.00 C ATOM 424 O HIS A 31 2.975 5.784 3.328 1.00 0.00 O ATOM 425 CB HIS A 31 0.363 3.862 4.174 1.00 0.00 C ATOM 426 CG HIS A 31 1.490 2.936 3.837 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.467 2.578 4.742 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.792 2.291 2.685 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.321 1.754 4.161 1.00 0.00 C ATOM 430 NE2 HIS A 31 2.934 1.564 2.913 1.00 0.00 N ATOM 0 H HIS A 31 -1.294 5.606 3.638 1.00 0.00 H new ATOM 0 HA HIS A 31 1.140 5.667 5.040 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.016 3.646 5.185 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.472 3.664 3.502 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.238 2.340 1.759 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.188 1.311 4.628 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.407 0.973 2.229 1.00 0.00 H new ATOM 438 N ARG A 32 1.408 5.433 1.751 1.00 0.00 N ATOM 439 CA ARG A 32 2.335 5.599 0.638 1.00 0.00 C ATOM 440 C ARG A 32 3.148 6.881 0.794 1.00 0.00 C ATOM 441 O ARG A 32 4.232 7.013 0.227 1.00 0.00 O ATOM 442 CB ARG A 32 1.573 5.624 -0.688 1.00 0.00 C ATOM 443 CG ARG A 32 0.958 4.285 -1.062 1.00 0.00 C ATOM 444 CD ARG A 32 -0.009 4.422 -2.228 1.00 0.00 C ATOM 445 NE ARG A 32 0.640 4.968 -3.417 1.00 0.00 N ATOM 446 CZ ARG A 32 0.143 4.855 -4.643 1.00 0.00 C ATOM 447 NH1 ARG A 32 -1.004 4.219 -4.841 1.00 0.00 N ATOM 448 NH2 ARG A 32 0.792 5.378 -5.675 1.00 0.00 N ATOM 0 H ARG A 32 0.447 5.232 1.474 1.00 0.00 H new ATOM 0 HA ARG A 32 3.021 4.752 0.639 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.784 6.373 -0.630 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.252 5.937 -1.482 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.748 3.581 -1.324 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.434 3.871 -0.200 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.434 3.446 -2.463 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.837 5.069 -1.938 1.00 0.00 H new ATOM 0 HE ARG A 32 1.524 5.463 -3.299 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.506 3.815 -4.050 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.384 4.134 -5.784 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.674 5.868 -5.527 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.409 5.290 -6.616 1.00 0.00 H new ATOM 462 N GLY A 33 2.616 7.823 1.567 1.00 0.00 N ATOM 463 CA GLY A 33 3.305 9.082 1.782 1.00 0.00 C ATOM 464 C GLY A 33 4.716 8.889 2.301 1.00 0.00 C ATOM 465 O GLY A 33 5.628 9.627 1.927 1.00 0.00 O ATOM 0 H GLY A 33 1.721 7.737 2.048 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.339 9.639 0.846 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.739 9.686 2.492 1.00 0.00 H new ATOM 469 N ILE A 34 4.897 7.895 3.165 1.00 0.00 N ATOM 470 CA ILE A 34 6.207 7.609 3.736 1.00 0.00 C ATOM 471 C ILE A 34 7.252 7.412 2.643 1.00 0.00 C ATOM 472 O ILE A 34 8.423 7.751 2.820 1.00 0.00 O ATOM 473 CB ILE A 34 6.170 6.353 4.627 1.00 0.00 C ATOM 474 CG1 ILE A 34 6.028 5.095 3.768 1.00 0.00 C ATOM 475 CG2 ILE A 34 5.030 6.448 5.629 1.00 0.00 C ATOM 476 CD1 ILE A 34 5.991 3.815 4.572 1.00 0.00 C ATOM 0 H ILE A 34 4.153 7.275 3.484 1.00 0.00 H new ATOM 0 HA ILE A 34 6.480 8.470 4.346 1.00 0.00 H new ATOM 0 HB ILE A 34 7.108 6.289 5.178 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.115 5.170 3.177 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.860 5.049 3.065 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.017 5.553 6.251 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.172 7.326 6.259 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.083 6.533 5.096 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.889 2.965 3.898 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.915 3.717 5.143 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.143 3.839 5.256 1.00 0.00 H new ATOM 488 N HIS A 35 6.820 6.865 1.511 1.00 0.00 N ATOM 489 CA HIS A 35 7.718 6.625 0.387 1.00 0.00 C ATOM 490 C HIS A 35 7.886 7.888 -0.454 1.00 0.00 C ATOM 491 O HIS A 35 8.996 8.237 -0.855 1.00 0.00 O ATOM 492 CB HIS A 35 7.187 5.486 -0.484 1.00 0.00 C ATOM 493 CG HIS A 35 6.843 4.251 0.290 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.769 3.542 1.027 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.666 3.600 0.442 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.177 2.508 1.596 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.900 2.520 1.257 1.00 0.00 N ATOM 0 H HIS A 35 5.854 6.580 1.348 1.00 0.00 H new ATOM 0 HA HIS A 35 8.692 6.343 0.787 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.300 5.830 -1.017 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.935 5.237 -1.237 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.719 3.878 0.004 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.655 1.777 2.231 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.202 1.838 1.553 1.00 0.00 H new