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 15 CYS SG : rot 60:sc= -1.25 USER MOD Set 1.2: A 18 CYS SG : rot -35:sc= -0.67 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.34 K(o=-11,f=-14) USER MOD Set 1.4: A 35 HIS :FLIP no HD1:sc= -6.91 F(o=-13!,f=-11) USER MOD Set 2.1: A 24 GLN : amide:sc= -2.78! C(o=-9.1!,f=-18!) USER MOD Set 2.2: A 27 HIS : no HD1:sc= -6.33! C(o=-9.1!,f=-14!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.76! C(o=-1.8!,f=-4.3!) USER MOD Single : A 20 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0249) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.41! C(o=-1.4!,f=-5.8!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -3.152 -3.134 -1.399 1.00 0.00 N ATOM 160 CA LYS A 14 -1.784 -3.399 -0.971 1.00 0.00 C ATOM 161 C LYS A 14 -0.813 -2.413 -1.612 1.00 0.00 C ATOM 162 O LYS A 14 -0.917 -2.106 -2.800 1.00 0.00 O ATOM 163 CB LYS A 14 -1.383 -4.831 -1.330 1.00 0.00 C ATOM 164 CG LYS A 14 0.113 -5.082 -1.252 1.00 0.00 C ATOM 165 CD LYS A 14 0.420 -6.553 -1.026 1.00 0.00 C ATOM 166 CE LYS A 14 1.875 -6.872 -1.336 1.00 0.00 C ATOM 167 NZ LYS A 14 2.221 -8.278 -0.985 1.00 0.00 N ATOM 0 HA LYS A 14 -1.739 -3.276 0.111 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.894 -5.521 -0.659 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.728 -5.054 -2.340 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.588 -4.748 -2.175 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.540 -4.491 -0.442 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.201 -6.817 0.009 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.229 -7.162 -1.655 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.066 -6.705 -2.396 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.522 -6.190 -0.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.220 -8.456 -1.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.063 -8.431 0.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.621 -8.930 -1.530 1.00 0.00 H new ATOM 181 N CYS A 15 0.132 -1.919 -0.818 1.00 0.00 N ATOM 182 CA CYS A 15 1.123 -0.968 -1.308 1.00 0.00 C ATOM 183 C CYS A 15 2.162 -1.667 -2.180 1.00 0.00 C ATOM 184 O CYS A 15 2.381 -2.871 -2.059 1.00 0.00 O ATOM 185 CB CYS A 15 1.812 -0.269 -0.135 1.00 0.00 C ATOM 186 SG CYS A 15 3.262 0.727 -0.611 1.00 0.00 S ATOM 0 H CYS A 15 0.232 -2.162 0.168 1.00 0.00 H new ATOM 0 HA CYS A 15 0.608 -0.223 -1.914 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.090 0.376 0.365 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.123 -1.021 0.590 1.00 0.00 H new ATOM 0 HG CYS A 15 2.898 1.648 -1.453 1.00 0.00 H new ATOM 191 N ASN A 16 2.800 -0.900 -3.059 1.00 0.00 N ATOM 192 CA ASN A 16 3.816 -1.445 -3.952 1.00 0.00 C ATOM 193 C ASN A 16 5.216 -1.075 -3.473 1.00 0.00 C ATOM 194 O ASN A 16 6.165 -1.839 -3.648 1.00 0.00 O ATOM 195 CB ASN A 16 3.601 -0.931 -5.377 1.00 0.00 C ATOM 196 CG ASN A 16 4.829 -1.111 -6.249 1.00 0.00 C ATOM 197 OD1 ASN A 16 5.897 -0.575 -5.953 1.00 0.00 O ATOM 198 ND2 ASN A 16 4.681 -1.869 -7.329 1.00 0.00 N ATOM 0 H ASN A 16 2.631 0.100 -3.172 1.00 0.00 H new ATOM 0 HA ASN A 16 3.724 -2.531 -3.946 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.759 -1.457 -5.827 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.335 0.125 -5.343 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.472 -2.027 -7.953 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.776 -2.293 -7.534 1.00 0.00 H new ATOM 205 N GLU A 17 5.337 0.102 -2.866 1.00 0.00 N ATOM 206 CA GLU A 17 6.621 0.572 -2.361 1.00 0.00 C ATOM 207 C GLU A 17 7.246 -0.455 -1.421 1.00 0.00 C ATOM 208 O GLU A 17 8.337 -0.965 -1.677 1.00 0.00 O ATOM 209 CB GLU A 17 6.451 1.908 -1.635 1.00 0.00 C ATOM 210 CG GLU A 17 6.136 3.069 -2.562 1.00 0.00 C ATOM 211 CD GLU A 17 4.750 2.971 -3.170 1.00 0.00 C ATOM 212 OE1 GLU A 17 3.761 3.073 -2.415 1.00 0.00 O ATOM 213 OE2 GLU A 17 4.655 2.792 -4.403 1.00 0.00 O ATOM 0 H GLU A 17 4.562 0.747 -2.712 1.00 0.00 H new ATOM 0 HA GLU A 17 7.287 0.712 -3.212 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.651 1.813 -0.900 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.365 2.131 -1.084 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.221 4.004 -2.008 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.877 3.103 -3.360 1.00 0.00 H new ATOM 220 N CYS A 18 6.546 -0.753 -0.332 1.00 0.00 N ATOM 221 CA CYS A 18 7.030 -1.718 0.648 1.00 0.00 C ATOM 222 C CYS A 18 6.290 -3.046 0.516 1.00 0.00 C ATOM 223 O CYS A 18 6.905 -4.111 0.486 1.00 0.00 O ATOM 224 CB CYS A 18 6.860 -1.166 2.065 1.00 0.00 C ATOM 225 SG CYS A 18 5.133 -0.811 2.523 1.00 0.00 S ATOM 0 H CYS A 18 5.641 -0.340 -0.106 1.00 0.00 H new ATOM 0 HA CYS A 18 8.089 -1.892 0.457 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.273 -1.883 2.775 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.445 -0.251 2.160 1.00 0.00 H new ATOM 0 HG CYS A 18 4.486 -0.384 1.479 1.00 0.00 H new ATOM 230 N GLY A 19 4.965 -2.974 0.437 1.00 0.00 N ATOM 231 CA GLY A 19 4.162 -4.176 0.309 1.00 0.00 C ATOM 232 C GLY A 19 3.204 -4.360 1.468 1.00 0.00 C ATOM 233 O GLY A 19 2.930 -5.485 1.886 1.00 0.00 O ATOM 0 H GLY A 19 4.433 -2.104 0.459 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.597 -4.134 -0.622 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.819 -5.043 0.244 1.00 0.00 H new ATOM 237 N LYS A 20 2.692 -3.251 1.992 1.00 0.00 N ATOM 238 CA LYS A 20 1.758 -3.293 3.111 1.00 0.00 C ATOM 239 C LYS A 20 0.333 -3.532 2.622 1.00 0.00 C ATOM 240 O LYS A 20 0.051 -3.433 1.427 1.00 0.00 O ATOM 241 CB LYS A 20 1.823 -1.987 3.906 1.00 0.00 C ATOM 242 CG LYS A 20 1.451 -2.147 5.369 1.00 0.00 C ATOM 243 CD LYS A 20 2.126 -1.096 6.235 1.00 0.00 C ATOM 244 CE LYS A 20 1.527 -1.056 7.632 1.00 0.00 C ATOM 245 NZ LYS A 20 1.699 -2.350 8.347 1.00 0.00 N ATOM 0 H LYS A 20 2.909 -2.311 1.659 1.00 0.00 H new ATOM 0 HA LYS A 20 2.045 -4.121 3.760 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.832 -1.580 3.839 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.154 -1.259 3.447 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.369 -2.072 5.481 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.738 -3.141 5.712 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.193 -1.309 6.302 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.025 -0.117 5.766 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.998 -0.258 8.206 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.466 -0.816 7.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.385 -2.246 9.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.130 -3.084 7.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.702 -2.625 8.330 1.00 0.00 H new ATOM 259 N VAL A 21 -0.563 -3.846 3.552 1.00 0.00 N ATOM 260 CA VAL A 21 -1.959 -4.097 3.216 1.00 0.00 C ATOM 261 C VAL A 21 -2.889 -3.209 4.035 1.00 0.00 C ATOM 262 O VAL A 21 -2.636 -2.944 5.211 1.00 0.00 O ATOM 263 CB VAL A 21 -2.337 -5.572 3.449 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.819 -5.791 3.187 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.491 -6.483 2.573 1.00 0.00 C ATOM 0 H VAL A 21 -0.347 -3.933 4.545 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.077 -3.863 2.158 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.137 -5.821 4.491 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.068 -6.839 3.357 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.404 -5.165 3.861 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.049 -5.526 2.155 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.771 -7.521 2.750 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.657 -6.236 1.524 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.437 -6.345 2.816 1.00 0.00 H new ATOM 275 N PHE A 22 -3.968 -2.753 3.407 1.00 0.00 N ATOM 276 CA PHE A 22 -4.937 -1.895 4.078 1.00 0.00 C ATOM 277 C PHE A 22 -6.359 -2.237 3.643 1.00 0.00 C ATOM 278 O PHE A 22 -6.567 -3.013 2.710 1.00 0.00 O ATOM 279 CB PHE A 22 -4.640 -0.424 3.779 1.00 0.00 C ATOM 280 CG PHE A 22 -3.187 -0.068 3.907 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.313 -0.278 2.853 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.695 0.478 5.082 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.975 0.048 2.969 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.358 0.807 5.204 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.497 0.592 4.145 1.00 0.00 C ATOM 0 H PHE A 22 -4.193 -2.963 2.435 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.854 -2.065 5.151 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.975 -0.192 2.768 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.220 0.201 4.458 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.681 -0.701 1.930 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.364 0.648 5.912 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.304 -0.123 2.140 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.987 1.231 6.125 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.548 0.849 4.237 1.00 0.00 H new ATOM 295 N THR A 23 -7.338 -1.652 4.327 1.00 0.00 N ATOM 296 CA THR A 23 -8.740 -1.895 4.015 1.00 0.00 C ATOM 297 C THR A 23 -9.383 -0.667 3.380 1.00 0.00 C ATOM 298 O THR A 23 -10.283 -0.786 2.549 1.00 0.00 O ATOM 299 CB THR A 23 -9.538 -2.284 5.274 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.905 -2.536 4.930 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.467 -1.183 6.321 1.00 0.00 C ATOM 0 H THR A 23 -7.185 -1.006 5.101 1.00 0.00 H new ATOM 0 HA THR A 23 -8.766 -2.723 3.307 1.00 0.00 H new ATOM 0 HB THR A 23 -9.097 -3.189 5.691 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.405 -2.784 5.736 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.038 -1.480 7.201 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.427 -1.015 6.603 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.885 -0.264 5.911 1.00 0.00 H new ATOM 309 N GLN A 24 -8.914 0.512 3.775 1.00 0.00 N ATOM 310 CA GLN A 24 -9.444 1.762 3.244 1.00 0.00 C ATOM 311 C GLN A 24 -8.358 2.547 2.514 1.00 0.00 C ATOM 312 O GLN A 24 -7.235 2.670 3.000 1.00 0.00 O ATOM 313 CB GLN A 24 -10.033 2.611 4.371 1.00 0.00 C ATOM 314 CG GLN A 24 -10.092 4.095 4.048 1.00 0.00 C ATOM 315 CD GLN A 24 -10.957 4.871 5.023 1.00 0.00 C ATOM 316 OE1 GLN A 24 -10.476 5.760 5.726 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.241 4.537 5.069 1.00 0.00 N ATOM 0 H GLN A 24 -8.168 0.628 4.461 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.233 1.519 2.532 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -11.039 2.256 4.594 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.437 2.467 5.272 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.082 4.505 4.058 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.480 4.228 3.038 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.596 3.794 4.468 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.872 5.024 5.705 1.00 0.00 H new ATOM 326 N ASN A 25 -8.703 3.076 1.345 1.00 0.00 N ATOM 327 CA ASN A 25 -7.757 3.849 0.547 1.00 0.00 C ATOM 328 C ASN A 25 -7.061 4.904 1.401 1.00 0.00 C ATOM 329 O ASN A 25 -5.833 4.948 1.473 1.00 0.00 O ATOM 330 CB ASN A 25 -8.475 4.518 -0.626 1.00 0.00 C ATOM 331 CG ASN A 25 -7.681 5.672 -1.207 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.442 6.676 -0.536 1.00 0.00 O ATOM 333 ND2 ASN A 25 -7.268 5.534 -2.462 1.00 0.00 N ATOM 0 H ASN A 25 -9.630 2.984 0.929 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.002 3.165 0.159 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.659 3.778 -1.405 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.448 4.880 -0.294 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.730 6.278 -2.907 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.489 4.684 -2.981 1.00 0.00 H new ATOM 340 N SER A 26 -7.854 5.753 2.046 1.00 0.00 N ATOM 341 CA SER A 26 -7.315 6.811 2.893 1.00 0.00 C ATOM 342 C SER A 26 -6.154 6.293 3.736 1.00 0.00 C ATOM 343 O SER A 26 -5.100 6.924 3.816 1.00 0.00 O ATOM 344 CB SER A 26 -8.409 7.373 3.802 1.00 0.00 C ATOM 345 OG SER A 26 -7.973 8.553 4.456 1.00 0.00 O ATOM 0 H SER A 26 -8.873 5.729 1.998 1.00 0.00 H new ATOM 0 HA SER A 26 -6.945 7.607 2.247 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.301 7.588 3.213 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.690 6.625 4.544 1.00 0.00 H new ATOM 0 HG SER A 26 -8.691 8.893 5.030 1.00 0.00 H new ATOM 351 N HIS A 27 -6.355 5.138 4.363 1.00 0.00 N ATOM 352 CA HIS A 27 -5.325 4.533 5.200 1.00 0.00 C ATOM 353 C HIS A 27 -4.115 4.126 4.364 1.00 0.00 C ATOM 354 O HIS A 27 -2.976 4.189 4.830 1.00 0.00 O ATOM 355 CB HIS A 27 -5.885 3.315 5.935 1.00 0.00 C ATOM 356 CG HIS A 27 -7.235 3.549 6.539 1.00 0.00 C ATOM 357 ND1 HIS A 27 -8.012 2.536 7.060 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.945 4.689 6.706 1.00 0.00 C ATOM 359 CE1 HIS A 27 -9.143 3.043 7.519 1.00 0.00 C ATOM 360 NE2 HIS A 27 -9.127 4.348 7.317 1.00 0.00 N ATOM 0 H HIS A 27 -7.221 4.603 4.307 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.006 5.274 5.932 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.947 2.478 5.239 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.189 3.024 6.722 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.639 5.682 6.413 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.944 2.485 7.981 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.871 4.997 7.573 1.00 0.00 H new ATOM 368 N LEU A 28 -4.369 3.708 3.129 1.00 0.00 N ATOM 369 CA LEU A 28 -3.301 3.289 2.228 1.00 0.00 C ATOM 370 C LEU A 28 -2.585 4.498 1.634 1.00 0.00 C ATOM 371 O LEU A 28 -1.406 4.726 1.902 1.00 0.00 O ATOM 372 CB LEU A 28 -3.866 2.415 1.107 1.00 0.00 C ATOM 373 CG LEU A 28 -2.991 2.272 -0.138 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.685 1.571 0.205 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.734 1.515 -1.229 1.00 0.00 C ATOM 0 H LEU A 28 -5.305 3.650 2.729 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.580 2.709 2.804 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.055 1.420 1.510 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.829 2.825 0.804 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.758 3.269 -0.511 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.075 1.478 -0.694 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.145 2.153 0.952 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.898 0.579 0.603 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.095 1.423 -2.108 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.998 0.521 -0.867 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.641 2.058 -1.495 1.00 0.00 H new ATOM 387 N ALA A 29 -3.307 5.270 0.829 1.00 0.00 N ATOM 388 CA ALA A 29 -2.742 6.458 0.200 1.00 0.00 C ATOM 389 C ALA A 29 -1.847 7.220 1.172 1.00 0.00 C ATOM 390 O ALA A 29 -0.693 7.517 0.866 1.00 0.00 O ATOM 391 CB ALA A 29 -3.852 7.360 -0.317 1.00 0.00 C ATOM 0 H ALA A 29 -4.285 5.094 0.597 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.129 6.137 -0.642 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.416 8.243 -0.784 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.449 6.819 -1.051 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.489 7.666 0.513 1.00 0.00 H new ATOM 397 N ARG A 30 -2.389 7.535 2.344 1.00 0.00 N ATOM 398 CA ARG A 30 -1.640 8.265 3.360 1.00 0.00 C ATOM 399 C ARG A 30 -0.332 7.552 3.689 1.00 0.00 C ATOM 400 O ARG A 30 0.718 8.183 3.811 1.00 0.00 O ATOM 401 CB ARG A 30 -2.481 8.423 4.629 1.00 0.00 C ATOM 402 CG ARG A 30 -2.476 7.192 5.520 1.00 0.00 C ATOM 403 CD ARG A 30 -3.203 7.450 6.830 1.00 0.00 C ATOM 404 NE ARG A 30 -2.426 8.299 7.729 1.00 0.00 N ATOM 405 CZ ARG A 30 -2.577 8.305 9.049 1.00 0.00 C ATOM 406 NH1 ARG A 30 -3.471 7.511 9.620 1.00 0.00 N ATOM 407 NH2 ARG A 30 -1.832 9.107 9.799 1.00 0.00 N ATOM 0 H ARG A 30 -3.343 7.296 2.613 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.405 9.252 2.963 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.108 9.275 5.198 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.509 8.653 4.347 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.950 6.361 4.997 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.448 6.894 5.726 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.163 7.923 6.625 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.414 6.500 7.321 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.729 8.922 7.321 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.045 6.893 9.046 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.585 7.517 10.634 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.143 9.719 9.362 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.948 9.111 10.812 1.00 0.00 H new ATOM 421 N HIS A 31 -0.404 6.232 3.832 1.00 0.00 N ATOM 422 CA HIS A 31 0.774 5.432 4.148 1.00 0.00 C ATOM 423 C HIS A 31 1.851 5.607 3.081 1.00 0.00 C ATOM 424 O HIS A 31 2.995 5.940 3.389 1.00 0.00 O ATOM 425 CB HIS A 31 0.397 3.955 4.270 1.00 0.00 C ATOM 426 CG HIS A 31 1.513 3.021 3.920 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.513 2.677 4.805 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.783 2.355 2.773 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.351 1.842 4.217 1.00 0.00 C ATOM 430 NE2 HIS A 31 2.930 1.630 2.983 1.00 0.00 N ATOM 0 H HIS A 31 -1.265 5.694 3.734 1.00 0.00 H new ATOM 0 HA HIS A 31 1.172 5.778 5.102 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.073 3.754 5.291 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.454 3.751 3.620 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.204 2.388 1.862 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.230 1.407 4.668 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.383 1.026 2.298 1.00 0.00 H new ATOM 438 N ARG A 32 1.477 5.380 1.826 1.00 0.00 N ATOM 439 CA ARG A 32 2.411 5.511 0.714 1.00 0.00 C ATOM 440 C ARG A 32 3.232 6.791 0.842 1.00 0.00 C ATOM 441 O ARG A 32 4.353 6.874 0.342 1.00 0.00 O ATOM 442 CB ARG A 32 1.657 5.507 -0.616 1.00 0.00 C ATOM 443 CG ARG A 32 0.780 4.282 -0.816 1.00 0.00 C ATOM 444 CD ARG A 32 0.211 4.227 -2.225 1.00 0.00 C ATOM 445 NE ARG A 32 -0.611 5.396 -2.529 1.00 0.00 N ATOM 446 CZ ARG A 32 -1.291 5.541 -3.661 1.00 0.00 C ATOM 447 NH1 ARG A 32 -1.249 4.596 -4.590 1.00 0.00 N ATOM 448 NH2 ARG A 32 -2.016 6.634 -3.865 1.00 0.00 N ATOM 0 H ARG A 32 0.533 5.104 1.554 1.00 0.00 H new ATOM 0 HA ARG A 32 3.091 4.659 0.741 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.036 6.401 -0.675 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.377 5.565 -1.432 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.362 3.381 -0.622 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.036 4.296 -0.093 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.028 4.161 -2.944 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.387 3.323 -2.339 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.666 6.141 -1.835 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.693 3.754 -4.437 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.772 4.711 -5.458 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.051 7.363 -3.152 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.538 6.745 -4.734 1.00 0.00 H new ATOM 462 N GLY A 33 2.664 7.788 1.515 1.00 0.00 N ATOM 463 CA GLY A 33 3.357 9.050 1.696 1.00 0.00 C ATOM 464 C GLY A 33 4.751 8.870 2.263 1.00 0.00 C ATOM 465 O GLY A 33 5.686 9.565 1.863 1.00 0.00 O ATOM 0 H GLY A 33 1.737 7.744 1.938 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.422 9.566 0.738 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.776 9.687 2.363 1.00 0.00 H new ATOM 469 N ILE A 34 4.892 7.937 3.199 1.00 0.00 N ATOM 470 CA ILE A 34 6.182 7.670 3.823 1.00 0.00 C ATOM 471 C ILE A 34 7.265 7.452 2.772 1.00 0.00 C ATOM 472 O ILE A 34 8.426 7.809 2.979 1.00 0.00 O ATOM 473 CB ILE A 34 6.117 6.435 4.741 1.00 0.00 C ATOM 474 CG1 ILE A 34 6.046 5.155 3.907 1.00 0.00 C ATOM 475 CG2 ILE A 34 4.921 6.532 5.676 1.00 0.00 C ATOM 476 CD1 ILE A 34 6.001 3.892 4.739 1.00 0.00 C ATOM 0 H ILE A 34 4.129 7.354 3.542 1.00 0.00 H new ATOM 0 HA ILE A 34 6.431 8.546 4.422 1.00 0.00 H new ATOM 0 HB ILE A 34 7.024 6.402 5.345 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.161 5.194 3.272 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.911 5.114 3.245 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.889 5.652 6.318 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.012 7.427 6.291 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.004 6.587 5.089 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.951 3.024 4.081 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.898 3.830 5.355 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.121 3.911 5.382 1.00 0.00 H new ATOM 488 N HIS A 35 6.879 6.866 1.644 1.00 0.00 N ATOM 489 CA HIS A 35 7.817 6.602 0.558 1.00 0.00 C ATOM 490 C HIS A 35 8.003 7.842 -0.311 1.00 0.00 C ATOM 491 O HIS A 35 9.124 8.189 -0.685 1.00 0.00 O ATOM 492 CB HIS A 35 7.326 5.434 -0.297 1.00 0.00 C ATOM 493 CG HIS A 35 6.831 4.271 0.506 1.00 0.00 C ATOM 494 ND1 HIS A 35 5.622 3.663 0.531 1.00 0.00 N flip ATOM 495 CD2 HIS A 35 7.615 3.598 1.419 1.00 0.00 C flip ATOM 496 CE1 HIS A 35 5.697 2.643 1.448 1.00 0.00 C flip ATOM 497 NE2 HIS A 35 6.910 2.625 1.969 1.00 0.00 N flip ATOM 0 H HIS A 35 5.923 6.564 1.457 1.00 0.00 H new ATOM 0 HA HIS A 35 8.779 6.340 0.998 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.525 5.783 -0.948 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.138 5.100 -0.942 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.644 3.830 1.649 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.895 1.966 1.701 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.246 1.971 2.676 1.00 0.00 H new