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 23 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -1.35 X(o=-1.4,f=-1) USER MOD Set 2.1: A 15 CYS SG : rot 151:sc= -1.25 USER MOD Set 2.2: A 18 CYS SG : rot -38:sc= -0.801 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -3.11 K(o=-8.6,f=-7.7) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -3.4! K(o=-8.6!,f=-7.7) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -1.01 K(o=-1,f=-3.8!) USER MOD Single : A 25 ASN : amide:sc= -3.39! C(o=-3.4!,f=-2.1!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -3.068 -2.875 -1.447 1.00 0.00 N ATOM 160 CA LYS A 14 -1.726 -3.307 -1.076 1.00 0.00 C ATOM 161 C LYS A 14 -0.671 -2.390 -1.688 1.00 0.00 C ATOM 162 O LYS A 14 -0.584 -2.256 -2.908 1.00 0.00 O ATOM 163 CB LYS A 14 -1.488 -4.749 -1.528 1.00 0.00 C ATOM 164 CG LYS A 14 -0.020 -5.129 -1.604 1.00 0.00 C ATOM 165 CD LYS A 14 0.180 -6.625 -1.427 1.00 0.00 C ATOM 166 CE LYS A 14 1.655 -6.987 -1.366 1.00 0.00 C ATOM 167 NZ LYS A 14 1.860 -8.447 -1.154 1.00 0.00 N ATOM 0 HA LYS A 14 -1.642 -3.255 0.010 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.994 -5.425 -0.839 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.943 -4.893 -2.508 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.388 -4.818 -2.566 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.536 -4.593 -0.834 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.314 -6.953 -0.513 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.292 -7.156 -2.253 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.142 -6.683 -2.292 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.132 -6.432 -0.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.879 -8.653 -1.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.417 -8.733 -0.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.427 -8.976 -1.938 1.00 0.00 H new ATOM 181 N CYS A 15 0.129 -1.763 -0.832 1.00 0.00 N ATOM 182 CA CYS A 15 1.179 -0.860 -1.288 1.00 0.00 C ATOM 183 C CYS A 15 2.183 -1.595 -2.171 1.00 0.00 C ATOM 184 O CYS A 15 2.349 -2.809 -2.061 1.00 0.00 O ATOM 185 CB CYS A 15 1.898 -0.234 -0.091 1.00 0.00 C ATOM 186 SG CYS A 15 3.453 0.612 -0.517 1.00 0.00 S ATOM 0 H CYS A 15 0.070 -1.864 0.181 1.00 0.00 H new ATOM 0 HA CYS A 15 0.714 -0.070 -1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.228 0.480 0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.110 -1.014 0.640 1.00 0.00 H new ATOM 0 HG CYS A 15 3.668 1.577 0.328 1.00 0.00 H new ATOM 191 N ASN A 16 2.849 -0.849 -3.047 1.00 0.00 N ATOM 192 CA ASN A 16 3.837 -1.430 -3.949 1.00 0.00 C ATOM 193 C ASN A 16 5.254 -1.102 -3.488 1.00 0.00 C ATOM 194 O ASN A 16 6.175 -1.897 -3.672 1.00 0.00 O ATOM 195 CB ASN A 16 3.621 -0.915 -5.374 1.00 0.00 C ATOM 196 CG ASN A 16 4.538 -1.588 -6.377 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.679 -2.811 -6.383 1.00 0.00 O ATOM 198 ND2 ASN A 16 5.167 -0.790 -7.232 1.00 0.00 N ATOM 0 H ASN A 16 2.723 0.158 -3.151 1.00 0.00 H new ATOM 0 HA ASN A 16 3.711 -2.513 -3.937 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.584 -1.082 -5.665 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.789 0.162 -5.398 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.797 -1.186 -7.930 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.020 0.219 -7.191 1.00 0.00 H new ATOM 205 N GLU A 17 5.419 0.072 -2.888 1.00 0.00 N ATOM 206 CA GLU A 17 6.723 0.504 -2.401 1.00 0.00 C ATOM 207 C GLU A 17 7.330 -0.542 -1.470 1.00 0.00 C ATOM 208 O GLU A 17 8.427 -1.045 -1.715 1.00 0.00 O ATOM 209 CB GLU A 17 6.602 1.843 -1.670 1.00 0.00 C ATOM 210 CG GLU A 17 6.398 3.028 -2.600 1.00 0.00 C ATOM 211 CD GLU A 17 7.455 3.106 -3.685 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.562 2.566 -3.474 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.177 3.708 -4.743 1.00 0.00 O ATOM 0 H GLU A 17 4.666 0.741 -2.728 1.00 0.00 H new ATOM 0 HA GLU A 17 7.381 0.626 -3.262 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.767 1.792 -0.972 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.503 2.007 -1.078 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.413 2.958 -3.062 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.412 3.949 -2.017 1.00 0.00 H new ATOM 220 N CYS A 18 6.609 -0.865 -0.402 1.00 0.00 N ATOM 221 CA CYS A 18 7.075 -1.849 0.567 1.00 0.00 C ATOM 222 C CYS A 18 6.294 -3.154 0.435 1.00 0.00 C ATOM 223 O CYS A 18 6.872 -4.240 0.451 1.00 0.00 O ATOM 224 CB CYS A 18 6.937 -1.302 1.989 1.00 0.00 C ATOM 225 SG CYS A 18 5.231 -0.866 2.456 1.00 0.00 S ATOM 0 H CYS A 18 5.699 -0.459 -0.186 1.00 0.00 H new ATOM 0 HA CYS A 18 8.126 -2.052 0.364 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.316 -2.045 2.691 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.567 -0.418 2.090 1.00 0.00 H new ATOM 0 HG CYS A 18 4.624 -0.335 1.436 1.00 0.00 H new ATOM 230 N GLY A 19 4.976 -3.038 0.304 1.00 0.00 N ATOM 231 CA GLY A 19 4.137 -4.214 0.170 1.00 0.00 C ATOM 232 C GLY A 19 3.141 -4.348 1.305 1.00 0.00 C ATOM 233 O GLY A 19 2.703 -5.451 1.631 1.00 0.00 O ATOM 0 H GLY A 19 4.474 -2.150 0.288 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.600 -4.167 -0.777 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.766 -5.103 0.136 1.00 0.00 H new ATOM 237 N LYS A 20 2.782 -3.221 1.910 1.00 0.00 N ATOM 238 CA LYS A 20 1.831 -3.215 3.016 1.00 0.00 C ATOM 239 C LYS A 20 0.408 -3.426 2.511 1.00 0.00 C ATOM 240 O LYS A 20 0.148 -3.358 1.309 1.00 0.00 O ATOM 241 CB LYS A 20 1.920 -1.894 3.785 1.00 0.00 C ATOM 242 CG LYS A 20 1.545 -2.018 5.251 1.00 0.00 C ATOM 243 CD LYS A 20 2.204 -0.936 6.089 1.00 0.00 C ATOM 244 CE LYS A 20 1.484 -0.739 7.414 1.00 0.00 C ATOM 245 NZ LYS A 20 1.961 -1.695 8.452 1.00 0.00 N ATOM 0 H LYS A 20 3.135 -2.299 1.653 1.00 0.00 H new ATOM 0 HA LYS A 20 2.086 -4.036 3.686 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.936 -1.507 3.710 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.265 -1.163 3.312 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.462 -1.953 5.357 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.843 -2.999 5.622 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.244 -1.202 6.275 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.210 0.002 5.534 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.638 0.282 7.763 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.412 -0.868 7.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.446 -1.529 9.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.791 -2.669 8.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.979 -1.555 8.611 1.00 0.00 H new ATOM 259 N VAL A 21 -0.512 -3.683 3.436 1.00 0.00 N ATOM 260 CA VAL A 21 -1.910 -3.902 3.084 1.00 0.00 C ATOM 261 C VAL A 21 -2.836 -3.091 3.984 1.00 0.00 C ATOM 262 O VAL A 21 -2.577 -2.931 5.176 1.00 0.00 O ATOM 263 CB VAL A 21 -2.288 -5.391 3.186 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.771 -5.586 2.912 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.446 -6.221 2.227 1.00 0.00 C ATOM 0 H VAL A 21 -0.314 -3.745 4.435 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.032 -3.574 2.052 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.083 -5.731 4.201 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.019 -6.645 2.989 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.353 -5.023 3.642 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.006 -5.230 1.909 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.726 -7.271 2.312 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.617 -5.881 1.205 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.391 -6.106 2.476 1.00 0.00 H new ATOM 275 N PHE A 22 -3.918 -2.582 3.404 1.00 0.00 N ATOM 276 CA PHE A 22 -4.884 -1.787 4.153 1.00 0.00 C ATOM 277 C PHE A 22 -6.313 -2.170 3.776 1.00 0.00 C ATOM 278 O PHE A 22 -6.535 -2.963 2.860 1.00 0.00 O ATOM 279 CB PHE A 22 -4.659 -0.296 3.895 1.00 0.00 C ATOM 280 CG PHE A 22 -3.274 0.170 4.242 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.261 0.138 3.298 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.986 0.642 5.513 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.985 0.565 3.616 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.713 1.071 5.836 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.711 1.034 4.886 1.00 0.00 C ATOM 0 H PHE A 22 -4.148 -2.706 2.418 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.740 -1.991 5.214 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.852 -0.084 2.843 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.383 0.278 4.474 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.470 -0.225 2.302 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.766 0.675 6.260 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.203 0.532 2.872 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.502 1.435 6.831 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.284 1.371 5.136 1.00 0.00 H new ATOM 295 N THR A 23 -7.279 -1.601 4.490 1.00 0.00 N ATOM 296 CA THR A 23 -8.686 -1.883 4.233 1.00 0.00 C ATOM 297 C THR A 23 -9.355 -0.723 3.504 1.00 0.00 C ATOM 298 O THR A 23 -10.217 -0.930 2.650 1.00 0.00 O ATOM 299 CB THR A 23 -9.451 -2.162 5.540 1.00 0.00 C ATOM 300 OG1 THR A 23 -9.405 -1.010 6.390 1.00 0.00 O ATOM 301 CG2 THR A 23 -8.859 -3.360 6.268 1.00 0.00 C ATOM 0 H THR A 23 -7.113 -0.942 5.251 1.00 0.00 H new ATOM 0 HA THR A 23 -8.720 -2.772 3.604 1.00 0.00 H new ATOM 0 HB THR A 23 -10.488 -2.386 5.288 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.895 -1.195 7.218 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.416 -3.538 7.188 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.922 -4.241 5.630 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.815 -3.160 6.508 1.00 0.00 H new ATOM 309 N GLN A 24 -8.952 0.496 3.845 1.00 0.00 N ATOM 310 CA GLN A 24 -9.513 1.689 3.222 1.00 0.00 C ATOM 311 C GLN A 24 -8.451 2.437 2.424 1.00 0.00 C ATOM 312 O GLN A 24 -7.374 2.740 2.937 1.00 0.00 O ATOM 313 CB GLN A 24 -10.114 2.611 4.285 1.00 0.00 C ATOM 314 CG GLN A 24 -10.943 3.746 3.707 1.00 0.00 C ATOM 315 CD GLN A 24 -12.134 3.252 2.910 1.00 0.00 C ATOM 316 OE1 GLN A 24 -11.978 2.653 1.845 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.334 3.501 3.421 1.00 0.00 N ATOM 0 H GLN A 24 -8.239 0.684 4.550 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.301 1.374 2.537 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.739 2.020 4.955 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.308 3.031 4.888 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.293 4.385 4.518 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.312 4.362 3.066 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.418 4.001 4.306 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.172 3.193 2.928 1.00 0.00 H new ATOM 326 N ASN A 25 -8.762 2.733 1.166 1.00 0.00 N ATOM 327 CA ASN A 25 -7.833 3.446 0.297 1.00 0.00 C ATOM 328 C ASN A 25 -7.054 4.498 1.079 1.00 0.00 C ATOM 329 O ASN A 25 -5.826 4.552 1.015 1.00 0.00 O ATOM 330 CB ASN A 25 -8.588 4.108 -0.858 1.00 0.00 C ATOM 331 CG ASN A 25 -9.138 5.470 -0.483 1.00 0.00 C ATOM 332 OD1 ASN A 25 -10.314 5.606 -0.146 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.286 6.488 -0.540 1.00 0.00 N ATOM 0 H ASN A 25 -9.650 2.490 0.726 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.125 2.722 -0.107 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.920 4.212 -1.713 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.408 3.461 -1.171 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.598 7.429 -0.299 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.320 6.329 -0.825 1.00 0.00 H new ATOM 340 N SER A 26 -7.776 5.333 1.819 1.00 0.00 N ATOM 341 CA SER A 26 -7.154 6.386 2.612 1.00 0.00 C ATOM 342 C SER A 26 -5.948 5.850 3.378 1.00 0.00 C ATOM 343 O SER A 26 -4.828 6.332 3.212 1.00 0.00 O ATOM 344 CB SER A 26 -8.167 6.985 3.589 1.00 0.00 C ATOM 345 OG SER A 26 -7.582 8.019 4.362 1.00 0.00 O ATOM 0 H SER A 26 -8.793 5.300 1.886 1.00 0.00 H new ATOM 0 HA SER A 26 -6.813 7.165 1.930 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.020 7.378 3.037 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.546 6.204 4.248 1.00 0.00 H new ATOM 0 HG SER A 26 -8.251 8.386 4.977 1.00 0.00 H new ATOM 351 N HIS A 27 -6.187 4.847 4.217 1.00 0.00 N ATOM 352 CA HIS A 27 -5.121 4.243 5.009 1.00 0.00 C ATOM 353 C HIS A 27 -3.903 3.943 4.141 1.00 0.00 C ATOM 354 O HIS A 27 -2.765 4.001 4.610 1.00 0.00 O ATOM 355 CB HIS A 27 -5.617 2.958 5.673 1.00 0.00 C ATOM 356 CG HIS A 27 -6.914 3.123 6.404 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.736 2.064 6.727 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.529 4.232 6.877 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.801 2.515 7.365 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.699 3.827 7.469 1.00 0.00 N ATOM 0 H HIS A 27 -7.108 4.436 4.366 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.828 4.954 5.782 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.734 2.187 4.911 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.859 2.603 6.371 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.167 5.247 6.802 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.616 1.913 7.738 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.380 4.441 7.917 1.00 0.00 H new ATOM 368 N LEU A 28 -4.148 3.623 2.876 1.00 0.00 N ATOM 369 CA LEU A 28 -3.070 3.314 1.942 1.00 0.00 C ATOM 370 C LEU A 28 -2.464 4.590 1.369 1.00 0.00 C ATOM 371 O LEU A 28 -1.298 4.899 1.613 1.00 0.00 O ATOM 372 CB LEU A 28 -3.590 2.428 0.808 1.00 0.00 C ATOM 373 CG LEU A 28 -2.727 2.378 -0.453 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.400 1.694 -0.165 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.465 1.663 -1.576 1.00 0.00 C ATOM 0 H LEU A 28 -5.083 3.570 2.473 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.293 2.778 2.486 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.701 1.413 1.189 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.585 2.775 0.530 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.524 3.400 -0.772 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.799 1.668 -1.074 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.866 2.247 0.607 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.583 0.676 0.179 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.836 1.637 -2.466 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.699 0.644 -1.267 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.389 2.195 -1.801 1.00 0.00 H new ATOM 387 N ALA A 29 -3.264 5.329 0.607 1.00 0.00 N ATOM 388 CA ALA A 29 -2.807 6.574 0.002 1.00 0.00 C ATOM 389 C ALA A 29 -1.947 7.374 0.975 1.00 0.00 C ATOM 390 O ALA A 29 -0.849 7.812 0.632 1.00 0.00 O ATOM 391 CB ALA A 29 -3.996 7.404 -0.459 1.00 0.00 C ATOM 0 H ALA A 29 -4.232 5.087 0.394 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.194 6.325 -0.864 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.640 8.331 -0.909 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.570 6.840 -1.195 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.631 7.636 0.396 1.00 0.00 H new ATOM 397 N ARG A 30 -2.454 7.561 2.189 1.00 0.00 N ATOM 398 CA ARG A 30 -1.732 8.310 3.211 1.00 0.00 C ATOM 399 C ARG A 30 -0.456 7.580 3.620 1.00 0.00 C ATOM 400 O ARG A 30 0.570 8.206 3.889 1.00 0.00 O ATOM 401 CB ARG A 30 -2.622 8.529 4.436 1.00 0.00 C ATOM 402 CG ARG A 30 -2.692 7.325 5.362 1.00 0.00 C ATOM 403 CD ARG A 30 -3.902 7.398 6.279 1.00 0.00 C ATOM 404 NE ARG A 30 -3.692 6.660 7.522 1.00 0.00 N ATOM 405 CZ ARG A 30 -3.057 7.162 8.575 1.00 0.00 C ATOM 406 NH1 ARG A 30 -2.572 8.396 8.536 1.00 0.00 N ATOM 407 NH2 ARG A 30 -2.905 6.429 9.671 1.00 0.00 N ATOM 0 H ARG A 30 -3.361 7.205 2.489 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.458 9.278 2.791 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.249 9.386 4.996 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.629 8.779 4.103 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.738 6.411 4.770 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.783 7.272 5.961 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.120 8.441 6.509 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.774 6.997 5.762 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.052 5.708 7.585 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.686 8.963 7.696 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.085 8.778 9.347 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.276 5.479 9.705 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.417 6.815 10.479 1.00 0.00 H new ATOM 421 N HIS A 31 -0.527 6.254 3.665 1.00 0.00 N ATOM 422 CA HIS A 31 0.623 5.439 4.041 1.00 0.00 C ATOM 423 C HIS A 31 1.779 5.649 3.068 1.00 0.00 C ATOM 424 O HIS A 31 2.923 5.845 3.480 1.00 0.00 O ATOM 425 CB HIS A 31 0.236 3.960 4.080 1.00 0.00 C ATOM 426 CG HIS A 31 1.379 3.034 3.797 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.326 2.697 4.741 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.724 2.372 2.668 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.204 1.869 4.204 1.00 0.00 C ATOM 430 NE2 HIS A 31 2.861 1.656 2.947 1.00 0.00 N ATOM 0 H HIS A 31 -1.368 5.721 3.446 1.00 0.00 H new ATOM 0 HA HIS A 31 0.947 5.748 5.035 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.176 3.726 5.062 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.555 3.781 3.352 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.202 2.402 1.723 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.057 1.439 4.708 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.360 1.057 2.290 1.00 0.00 H new ATOM 438 N ARG A 32 1.474 5.605 1.775 1.00 0.00 N ATOM 439 CA ARG A 32 2.488 5.789 0.744 1.00 0.00 C ATOM 440 C ARG A 32 3.278 7.073 0.980 1.00 0.00 C ATOM 441 O ARG A 32 4.368 7.252 0.439 1.00 0.00 O ATOM 442 CB ARG A 32 1.837 5.826 -0.640 1.00 0.00 C ATOM 443 CG ARG A 32 1.087 4.552 -0.995 1.00 0.00 C ATOM 444 CD ARG A 32 0.593 4.579 -2.433 1.00 0.00 C ATOM 445 NE ARG A 32 1.686 4.754 -3.385 1.00 0.00 N ATOM 446 CZ ARG A 32 2.541 3.791 -3.708 1.00 0.00 C ATOM 447 NH1 ARG A 32 2.430 2.589 -3.158 1.00 0.00 N ATOM 448 NH2 ARG A 32 3.510 4.028 -4.583 1.00 0.00 N ATOM 0 H ARG A 32 0.533 5.444 1.417 1.00 0.00 H new ATOM 0 HA ARG A 32 3.176 4.945 0.793 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.147 6.668 -0.685 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.608 6.005 -1.390 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.740 3.691 -0.850 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.240 4.427 -0.320 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.066 3.650 -2.653 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.126 5.389 -2.554 1.00 0.00 H new ATOM 0 HE ARG A 32 1.799 5.667 -3.826 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.686 2.403 -2.485 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.088 1.851 -3.408 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.599 4.951 -5.008 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.166 3.287 -4.830 1.00 0.00 H new ATOM 462 N GLY A 33 2.719 7.964 1.794 1.00 0.00 N ATOM 463 CA GLY A 33 3.385 9.220 2.087 1.00 0.00 C ATOM 464 C GLY A 33 4.739 9.020 2.738 1.00 0.00 C ATOM 465 O GLY A 33 5.612 9.884 2.646 1.00 0.00 O ATOM 0 H GLY A 33 1.818 7.839 2.255 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.509 9.786 1.164 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.754 9.818 2.745 1.00 0.00 H new ATOM 469 N ILE A 34 4.914 7.881 3.398 1.00 0.00 N ATOM 470 CA ILE A 34 6.172 7.571 4.067 1.00 0.00 C ATOM 471 C ILE A 34 7.290 7.341 3.056 1.00 0.00 C ATOM 472 O ILE A 34 8.458 7.615 3.333 1.00 0.00 O ATOM 473 CB ILE A 34 6.042 6.326 4.963 1.00 0.00 C ATOM 474 CG1 ILE A 34 5.959 5.061 4.107 1.00 0.00 C ATOM 475 CG2 ILE A 34 4.819 6.445 5.861 1.00 0.00 C ATOM 476 CD1 ILE A 34 5.936 3.783 4.917 1.00 0.00 C ATOM 0 H ILE A 34 4.201 7.157 3.484 1.00 0.00 H new ATOM 0 HA ILE A 34 6.418 8.432 4.689 1.00 0.00 H new ATOM 0 HB ILE A 34 6.928 6.257 5.595 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.061 5.107 3.491 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.811 5.035 3.427 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.741 5.557 6.489 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.916 7.328 6.492 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.923 6.535 5.246 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.876 2.927 4.245 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.846 3.714 5.513 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.069 3.786 5.578 1.00 0.00 H new ATOM 488 N HIS A 35 6.924 6.839 1.881 1.00 0.00 N ATOM 489 CA HIS A 35 7.896 6.574 0.826 1.00 0.00 C ATOM 490 C HIS A 35 8.189 7.840 0.027 1.00 0.00 C ATOM 491 O HIS A 35 9.303 8.036 -0.462 1.00 0.00 O ATOM 492 CB HIS A 35 7.383 5.476 -0.106 1.00 0.00 C ATOM 493 CG HIS A 35 6.977 4.225 0.609 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.845 3.485 1.384 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.785 3.584 0.666 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.206 2.442 1.884 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.954 2.480 1.464 1.00 0.00 N ATOM 0 H HIS A 35 5.961 6.608 1.635 1.00 0.00 H new ATOM 0 HA HIS A 35 8.821 6.239 1.295 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.530 5.857 -0.668 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.160 5.234 -0.831 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.872 3.885 0.175 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.634 1.687 2.527 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.230 1.799 1.695 1.00 0.00 H new