USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 190 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 180:sc= 0.108 USER MOD Set 1.2: A 18 CYS SG : rot -161:sc= -0.399 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.73! K(o=-12!,f=-13) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -8.05! C(o=-12!,f=-13!) USER MOD Single : A 14 GLN : amide:sc= 0.271 K(o=0.27,f=-0.56) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -151:sc= -0.247 (180deg=-2.11) USER MOD Single : A 21 ASN : amide:sc= -1.71 K(o=-1.7,f=-4.3!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 88:sc= 1.29 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.843 -0.692 -1.575 1.00 0.00 N ATOM 125 CA PRO A 12 8.765 -0.369 -3.002 1.00 0.00 C ATOM 126 C PRO A 12 7.353 -0.524 -3.556 1.00 0.00 C ATOM 127 O PRO A 12 6.867 0.333 -4.294 1.00 0.00 O ATOM 128 CB PRO A 12 9.708 -1.387 -3.648 1.00 0.00 C ATOM 129 CG PRO A 12 9.732 -2.536 -2.700 1.00 0.00 C ATOM 130 CD PRO A 12 9.582 -1.942 -1.327 1.00 0.00 C ATOM 0 HA PRO A 12 9.035 0.668 -3.200 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.348 -1.692 -4.631 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.705 -0.969 -3.789 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.923 -3.235 -2.913 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.665 -3.093 -2.785 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.034 -2.607 -0.659 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.550 -1.751 -0.864 1.00 0.00 H new ATOM 138 N PHE A 13 6.698 -1.622 -3.194 1.00 0.00 N ATOM 139 CA PHE A 13 5.341 -1.889 -3.656 1.00 0.00 C ATOM 140 C PHE A 13 4.353 -1.850 -2.493 1.00 0.00 C ATOM 141 O PHE A 13 4.727 -2.069 -1.341 1.00 0.00 O ATOM 142 CB PHE A 13 5.274 -3.251 -4.350 1.00 0.00 C ATOM 143 CG PHE A 13 6.204 -3.372 -5.523 1.00 0.00 C ATOM 144 CD1 PHE A 13 7.505 -3.815 -5.351 1.00 0.00 C ATOM 145 CD2 PHE A 13 5.777 -3.040 -6.799 1.00 0.00 C ATOM 146 CE1 PHE A 13 8.363 -3.928 -6.429 1.00 0.00 C ATOM 147 CE2 PHE A 13 6.630 -3.151 -7.881 1.00 0.00 C ATOM 148 CZ PHE A 13 7.925 -3.594 -7.695 1.00 0.00 C ATOM 0 H PHE A 13 7.085 -2.341 -2.582 1.00 0.00 H new ATOM 0 HA PHE A 13 5.068 -1.111 -4.369 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.511 -4.031 -3.626 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.253 -3.429 -4.686 1.00 0.00 H new ATOM 0 HD1 PHE A 13 7.853 -4.075 -4.362 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.766 -2.691 -6.950 1.00 0.00 H new ATOM 0 HE1 PHE A 13 9.374 -4.277 -6.281 1.00 0.00 H new ATOM 0 HE2 PHE A 13 6.284 -2.892 -8.871 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.594 -3.679 -8.539 1.00 0.00 H new ATOM 158 N GLN A 14 3.092 -1.569 -2.804 1.00 0.00 N ATOM 159 CA GLN A 14 2.052 -1.499 -1.786 1.00 0.00 C ATOM 160 C GLN A 14 0.699 -1.909 -2.360 1.00 0.00 C ATOM 161 O GLN A 14 0.496 -1.885 -3.574 1.00 0.00 O ATOM 162 CB GLN A 14 1.967 -0.085 -1.208 1.00 0.00 C ATOM 163 CG GLN A 14 0.820 0.104 -0.229 1.00 0.00 C ATOM 164 CD GLN A 14 0.948 1.380 0.580 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.666 2.303 0.195 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.251 1.438 1.708 1.00 0.00 N ATOM 0 H GLN A 14 2.766 -1.386 -3.753 1.00 0.00 H new ATOM 0 HA GLN A 14 2.313 -2.194 -0.988 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.905 0.150 -0.705 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.857 0.627 -2.026 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.122 0.119 -0.777 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.781 -0.749 0.448 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.332 0.649 1.989 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.298 2.271 2.294 1.00 0.00 H new ATOM 175 N CYS A 15 -0.222 -2.285 -1.480 1.00 0.00 N ATOM 176 CA CYS A 15 -1.556 -2.701 -1.898 1.00 0.00 C ATOM 177 C CYS A 15 -2.487 -1.498 -2.021 1.00 0.00 C ATOM 178 O CYS A 15 -2.473 -0.599 -1.181 1.00 0.00 O ATOM 179 CB CYS A 15 -2.134 -3.708 -0.903 1.00 0.00 C ATOM 180 SG CYS A 15 -3.507 -4.705 -1.567 1.00 0.00 S ATOM 0 H CYS A 15 -0.069 -2.310 -0.472 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.472 -3.175 -2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.338 -4.377 -0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.482 -3.172 -0.020 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.927 -5.528 -0.653 1.00 0.00 H new ATOM 185 N LYS A 16 -3.296 -1.489 -3.075 1.00 0.00 N ATOM 186 CA LYS A 16 -4.236 -0.399 -3.309 1.00 0.00 C ATOM 187 C LYS A 16 -5.626 -0.759 -2.793 1.00 0.00 C ATOM 188 O LYS A 16 -6.581 -0.007 -2.981 1.00 0.00 O ATOM 189 CB LYS A 16 -4.305 -0.069 -4.802 1.00 0.00 C ATOM 190 CG LYS A 16 -2.958 0.282 -5.409 1.00 0.00 C ATOM 191 CD LYS A 16 -2.419 1.590 -4.854 1.00 0.00 C ATOM 192 CE LYS A 16 -1.079 1.950 -5.476 1.00 0.00 C ATOM 193 NZ LYS A 16 -1.241 2.749 -6.722 1.00 0.00 N ATOM 0 H LYS A 16 -3.320 -2.225 -3.781 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.881 0.476 -2.765 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.723 -0.923 -5.335 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.990 0.766 -4.950 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.247 -0.520 -5.208 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.055 0.358 -6.492 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.135 2.389 -5.043 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.309 1.510 -3.773 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.485 2.515 -4.757 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.526 1.038 -5.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.305 2.974 -7.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.786 2.200 -7.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.746 3.632 -6.505 1.00 0.00 H new ATOM 207 N GLU A 17 -5.730 -1.913 -2.141 1.00 0.00 N ATOM 208 CA GLU A 17 -7.004 -2.371 -1.598 1.00 0.00 C ATOM 209 C GLU A 17 -7.073 -2.126 -0.093 1.00 0.00 C ATOM 210 O GLU A 17 -8.007 -1.496 0.403 1.00 0.00 O ATOM 211 CB GLU A 17 -7.204 -3.858 -1.894 1.00 0.00 C ATOM 212 CG GLU A 17 -6.818 -4.255 -3.308 1.00 0.00 C ATOM 213 CD GLU A 17 -7.694 -3.600 -4.358 1.00 0.00 C ATOM 214 OE1 GLU A 17 -8.933 -3.712 -4.250 1.00 0.00 O ATOM 215 OE2 GLU A 17 -7.141 -2.975 -5.287 1.00 0.00 O ATOM 0 H GLU A 17 -4.948 -2.547 -1.976 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.801 -1.802 -2.078 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.614 -4.443 -1.188 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.250 -4.116 -1.726 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.778 -3.982 -3.487 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.885 -5.338 -3.408 1.00 0.00 H new ATOM 222 N CYS A 18 -6.077 -2.629 0.628 1.00 0.00 N ATOM 223 CA CYS A 18 -6.023 -2.468 2.076 1.00 0.00 C ATOM 224 C CYS A 18 -4.795 -1.661 2.488 1.00 0.00 C ATOM 225 O CYS A 18 -4.766 -1.060 3.561 1.00 0.00 O ATOM 226 CB CYS A 18 -6.003 -3.835 2.763 1.00 0.00 C ATOM 227 SG CYS A 18 -4.602 -4.892 2.273 1.00 0.00 S ATOM 0 H CYS A 18 -5.296 -3.152 0.233 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.915 -1.925 2.389 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.973 -3.687 3.842 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.934 -4.356 2.539 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.868 -6.130 2.570 1.00 0.00 H new ATOM 232 N GLY A 19 -3.783 -1.652 1.626 1.00 0.00 N ATOM 233 CA GLY A 19 -2.567 -0.916 1.918 1.00 0.00 C ATOM 234 C GLY A 19 -1.410 -1.827 2.278 1.00 0.00 C ATOM 235 O GLY A 19 -0.339 -1.359 2.664 1.00 0.00 O ATOM 0 H GLY A 19 -3.784 -2.141 0.731 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.294 -0.313 1.052 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.752 -0.226 2.742 1.00 0.00 H new ATOM 239 N MET A 20 -1.626 -3.133 2.153 1.00 0.00 N ATOM 240 CA MET A 20 -0.592 -4.112 2.469 1.00 0.00 C ATOM 241 C MET A 20 0.667 -3.857 1.646 1.00 0.00 C ATOM 242 O MET A 20 0.602 -3.707 0.427 1.00 0.00 O ATOM 243 CB MET A 20 -1.106 -5.529 2.211 1.00 0.00 C ATOM 244 CG MET A 20 -1.808 -6.149 3.409 1.00 0.00 C ATOM 245 SD MET A 20 -0.653 -6.835 4.611 1.00 0.00 S ATOM 246 CE MET A 20 0.093 -8.150 3.652 1.00 0.00 C ATOM 0 H MET A 20 -2.507 -3.537 1.835 1.00 0.00 H new ATOM 0 HA MET A 20 -0.341 -4.011 3.525 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.795 -5.508 1.367 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.268 -6.164 1.923 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.426 -5.393 3.894 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.479 -6.936 3.065 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.407 -8.953 4.318 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.633 -8.535 2.936 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.960 -7.763 3.117 1.00 0.00 H new ATOM 256 N ASN A 21 1.810 -3.810 2.322 1.00 0.00 N ATOM 257 CA ASN A 21 3.084 -3.573 1.652 1.00 0.00 C ATOM 258 C ASN A 21 3.818 -4.886 1.398 1.00 0.00 C ATOM 259 O ASN A 21 3.724 -5.826 2.188 1.00 0.00 O ATOM 260 CB ASN A 21 3.960 -2.641 2.492 1.00 0.00 C ATOM 261 CG ASN A 21 4.422 -3.289 3.783 1.00 0.00 C ATOM 262 OD1 ASN A 21 5.010 -4.370 3.772 1.00 0.00 O ATOM 263 ND2 ASN A 21 4.156 -2.629 4.904 1.00 0.00 N ATOM 0 H ASN A 21 1.881 -3.933 3.332 1.00 0.00 H new ATOM 0 HA ASN A 21 2.878 -3.100 0.692 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.830 -2.340 1.908 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.402 -1.734 2.723 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.442 -3.016 5.804 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.666 -1.735 4.866 1.00 0.00 H new ATOM 270 N PHE A 22 4.550 -4.944 0.291 1.00 0.00 N ATOM 271 CA PHE A 22 5.300 -6.142 -0.068 1.00 0.00 C ATOM 272 C PHE A 22 6.683 -5.778 -0.602 1.00 0.00 C ATOM 273 O PHE A 22 6.844 -4.786 -1.313 1.00 0.00 O ATOM 274 CB PHE A 22 4.535 -6.954 -1.115 1.00 0.00 C ATOM 275 CG PHE A 22 3.202 -7.449 -0.632 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.122 -6.587 -0.533 1.00 0.00 C ATOM 277 CD2 PHE A 22 3.028 -8.777 -0.276 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.893 -7.039 -0.089 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.802 -9.235 0.169 1.00 0.00 C ATOM 280 CZ PHE A 22 0.734 -8.365 0.263 1.00 0.00 C ATOM 0 H PHE A 22 4.640 -4.175 -0.373 1.00 0.00 H new ATOM 0 HA PHE A 22 5.424 -6.746 0.831 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.386 -6.339 -2.002 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.143 -7.807 -1.417 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.241 -5.549 -0.806 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.860 -9.462 -0.347 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.059 -6.356 -0.018 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.680 -10.272 0.443 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.224 -8.721 0.611 1.00 0.00 H new ATOM 290 N SER A 23 7.677 -6.588 -0.253 1.00 0.00 N ATOM 291 CA SER A 23 9.047 -6.350 -0.693 1.00 0.00 C ATOM 292 C SER A 23 9.188 -6.601 -2.191 1.00 0.00 C ATOM 293 O SER A 23 9.778 -5.798 -2.913 1.00 0.00 O ATOM 294 CB SER A 23 10.016 -7.247 0.080 1.00 0.00 C ATOM 295 OG SER A 23 10.336 -6.686 1.341 1.00 0.00 O ATOM 0 H SER A 23 7.560 -7.415 0.333 1.00 0.00 H new ATOM 0 HA SER A 23 9.291 -5.307 -0.493 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.571 -8.232 0.219 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.928 -7.388 -0.501 1.00 0.00 H new ATOM 0 HG SER A 23 10.955 -7.279 1.815 1.00 0.00 H new ATOM 301 N TRP A 24 8.642 -7.721 -2.650 1.00 0.00 N ATOM 302 CA TRP A 24 8.707 -8.079 -4.063 1.00 0.00 C ATOM 303 C TRP A 24 7.610 -7.375 -4.854 1.00 0.00 C ATOM 304 O TRP A 24 6.855 -6.572 -4.306 1.00 0.00 O ATOM 305 CB TRP A 24 8.582 -9.594 -4.232 1.00 0.00 C ATOM 306 CG TRP A 24 9.254 -10.371 -3.141 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.772 -10.605 -1.884 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.531 -11.015 -3.208 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.672 -11.355 -1.167 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.759 -11.620 -1.957 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.503 -11.141 -4.204 1.00 0.00 C ATOM 312 CZ2 TRP A 24 11.919 -12.338 -1.678 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.654 -11.854 -3.926 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.854 -12.445 -2.671 1.00 0.00 C ATOM 0 H TRP A 24 8.150 -8.397 -2.066 1.00 0.00 H new ATOM 0 HA TRP A 24 9.673 -7.755 -4.450 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.526 -9.863 -4.262 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.012 -9.882 -5.191 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.823 -10.252 -1.509 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.551 -11.664 -0.203 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.357 -10.689 -5.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 12.075 -12.794 -0.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.412 -11.957 -4.689 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.764 -12.996 -2.484 1.00 0.00 H new ATOM 325 N SER A 25 7.528 -7.681 -6.145 1.00 0.00 N ATOM 326 CA SER A 25 6.524 -7.074 -7.011 1.00 0.00 C ATOM 327 C SER A 25 5.397 -8.057 -7.309 1.00 0.00 C ATOM 328 O SER A 25 4.230 -7.672 -7.399 1.00 0.00 O ATOM 329 CB SER A 25 7.166 -6.605 -8.319 1.00 0.00 C ATOM 330 OG SER A 25 6.219 -5.950 -9.145 1.00 0.00 O ATOM 0 H SER A 25 8.144 -8.345 -6.614 1.00 0.00 H new ATOM 0 HA SER A 25 6.103 -6.213 -6.491 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.992 -5.928 -8.100 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.586 -7.460 -8.849 1.00 0.00 H new ATOM 0 HG SER A 25 6.190 -4.997 -8.918 1.00 0.00 H new ATOM 336 N CYS A 26 5.753 -9.328 -7.461 1.00 0.00 N ATOM 337 CA CYS A 26 4.772 -10.368 -7.749 1.00 0.00 C ATOM 338 C CYS A 26 4.015 -10.766 -6.487 1.00 0.00 C ATOM 339 O CYS A 26 2.785 -10.749 -6.458 1.00 0.00 O ATOM 340 CB CYS A 26 5.460 -11.593 -8.354 1.00 0.00 C ATOM 341 SG CYS A 26 6.355 -11.255 -9.888 1.00 0.00 S ATOM 0 H CYS A 26 6.714 -9.663 -7.390 1.00 0.00 H new ATOM 0 HA CYS A 26 4.057 -9.969 -8.469 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.156 -12.003 -7.623 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.710 -12.360 -8.545 1.00 0.00 H new ATOM 0 HG CYS A 26 6.904 -12.351 -10.321 1.00 0.00 H new ATOM 347 N SER A 27 4.759 -11.126 -5.446 1.00 0.00 N ATOM 348 CA SER A 27 4.157 -11.534 -4.182 1.00 0.00 C ATOM 349 C SER A 27 2.881 -10.745 -3.907 1.00 0.00 C ATOM 350 O SER A 27 1.858 -11.311 -3.520 1.00 0.00 O ATOM 351 CB SER A 27 5.149 -11.338 -3.034 1.00 0.00 C ATOM 352 OG SER A 27 4.824 -12.166 -1.931 1.00 0.00 O ATOM 0 H SER A 27 5.779 -11.143 -5.453 1.00 0.00 H new ATOM 0 HA SER A 27 3.900 -12.591 -4.255 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.158 -11.565 -3.378 1.00 0.00 H new ATOM 0 HB3 SER A 27 5.147 -10.294 -2.722 1.00 0.00 H new ATOM 0 HG SER A 27 5.474 -12.023 -1.212 1.00 0.00 H new ATOM 358 N LEU A 28 2.949 -9.434 -4.110 1.00 0.00 N ATOM 359 CA LEU A 28 1.799 -8.564 -3.885 1.00 0.00 C ATOM 360 C LEU A 28 0.570 -9.084 -4.623 1.00 0.00 C ATOM 361 O LEU A 28 -0.505 -9.223 -4.039 1.00 0.00 O ATOM 362 CB LEU A 28 2.117 -7.139 -4.341 1.00 0.00 C ATOM 363 CG LEU A 28 0.917 -6.207 -4.515 1.00 0.00 C ATOM 364 CD1 LEU A 28 0.129 -6.103 -3.218 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.373 -4.831 -4.977 1.00 0.00 C ATOM 0 H LEU A 28 3.788 -8.950 -4.430 1.00 0.00 H new ATOM 0 HA LEU A 28 1.582 -8.558 -2.817 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.798 -6.691 -3.618 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.650 -7.193 -5.290 1.00 0.00 H new ATOM 0 HG LEU A 28 0.263 -6.626 -5.280 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.721 -5.436 -3.361 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.230 -7.091 -2.930 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.772 -5.708 -2.432 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.506 -4.181 -5.096 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.048 -4.404 -4.236 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.892 -4.921 -5.931 1.00 0.00 H new ATOM 377 N PHE A 29 0.737 -9.373 -5.910 1.00 0.00 N ATOM 378 CA PHE A 29 -0.359 -9.880 -6.727 1.00 0.00 C ATOM 379 C PHE A 29 -1.071 -11.034 -6.028 1.00 0.00 C ATOM 380 O PHE A 29 -2.300 -11.087 -5.986 1.00 0.00 O ATOM 381 CB PHE A 29 0.163 -10.338 -8.090 1.00 0.00 C ATOM 382 CG PHE A 29 -0.899 -10.397 -9.151 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.379 -9.236 -9.735 1.00 0.00 C ATOM 384 CD2 PHE A 29 -1.418 -11.614 -9.562 1.00 0.00 C ATOM 385 CE1 PHE A 29 -2.356 -9.288 -10.711 1.00 0.00 C ATOM 386 CE2 PHE A 29 -2.395 -11.672 -10.538 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.866 -10.507 -11.112 1.00 0.00 C ATOM 0 H PHE A 29 1.620 -9.265 -6.409 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.075 -9.071 -6.873 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.952 -9.659 -8.414 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.615 -11.324 -7.984 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.985 -8.280 -9.424 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.055 -12.528 -9.115 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.720 -8.376 -11.160 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.790 -12.627 -10.852 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.631 -10.550 -11.873 1.00 0.00 H new ATOM 397 N LYS A 30 -0.289 -11.958 -5.481 1.00 0.00 N ATOM 398 CA LYS A 30 -0.842 -13.113 -4.782 1.00 0.00 C ATOM 399 C LYS A 30 -1.808 -12.675 -3.686 1.00 0.00 C ATOM 400 O LYS A 30 -2.742 -13.399 -3.342 1.00 0.00 O ATOM 401 CB LYS A 30 0.284 -13.956 -4.178 1.00 0.00 C ATOM 402 CG LYS A 30 -0.102 -15.406 -3.942 1.00 0.00 C ATOM 403 CD LYS A 30 1.123 -16.294 -3.803 1.00 0.00 C ATOM 404 CE LYS A 30 1.648 -16.735 -5.161 1.00 0.00 C ATOM 405 NZ LYS A 30 1.014 -18.003 -5.616 1.00 0.00 N ATOM 0 H LYS A 30 0.730 -11.930 -5.508 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.391 -13.716 -5.505 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.148 -13.922 -4.842 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.591 -13.512 -3.231 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.710 -15.479 -3.040 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.716 -15.759 -4.770 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.905 -15.756 -3.267 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.872 -17.171 -3.206 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.460 -15.951 -5.895 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.728 -16.868 -5.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.398 -18.270 -6.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.214 -18.757 -4.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.014 -17.869 -5.693 1.00 0.00 H new ATOM 419 N HIS A 31 -1.577 -11.484 -3.142 1.00 0.00 N ATOM 420 CA HIS A 31 -2.429 -10.948 -2.086 1.00 0.00 C ATOM 421 C HIS A 31 -3.558 -10.107 -2.673 1.00 0.00 C ATOM 422 O HIS A 31 -4.705 -10.192 -2.230 1.00 0.00 O ATOM 423 CB HIS A 31 -1.603 -10.106 -1.113 1.00 0.00 C ATOM 424 CG HIS A 31 -2.434 -9.259 -0.200 1.00 0.00 C ATOM 425 ND1 HIS A 31 -2.606 -9.540 1.139 1.00 0.00 N ATOM 426 CD2 HIS A 31 -3.141 -8.130 -0.439 1.00 0.00 C ATOM 427 CE1 HIS A 31 -3.384 -8.622 1.683 1.00 0.00 C ATOM 428 NE2 HIS A 31 -3.722 -7.754 0.747 1.00 0.00 N ATOM 0 H HIS A 31 -0.808 -10.872 -3.415 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.868 -11.787 -1.546 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.978 -10.767 -0.513 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.932 -9.462 -1.682 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.231 -7.620 -1.386 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.692 -8.587 2.718 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.318 -6.937 0.883 1.00 0.00 H new ATOM 436 N LEU A 32 -3.227 -9.295 -3.671 1.00 0.00 N ATOM 437 CA LEU A 32 -4.213 -8.437 -4.318 1.00 0.00 C ATOM 438 C LEU A 32 -5.442 -9.238 -4.735 1.00 0.00 C ATOM 439 O LEU A 32 -6.572 -8.762 -4.626 1.00 0.00 O ATOM 440 CB LEU A 32 -3.598 -7.752 -5.540 1.00 0.00 C ATOM 441 CG LEU A 32 -2.930 -6.400 -5.286 1.00 0.00 C ATOM 442 CD1 LEU A 32 -1.999 -6.041 -6.434 1.00 0.00 C ATOM 443 CD2 LEU A 32 -3.978 -5.315 -5.088 1.00 0.00 C ATOM 0 H LEU A 32 -2.283 -9.213 -4.050 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.524 -7.677 -3.601 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.858 -8.424 -5.975 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.380 -7.614 -6.286 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.338 -6.475 -4.374 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.533 -5.076 -6.236 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.227 -6.805 -6.529 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.569 -5.985 -7.361 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.484 -4.360 -4.909 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.598 -5.240 -5.981 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.604 -5.566 -4.232 1.00 0.00 H new ATOM 455 N ARG A 33 -5.213 -10.458 -5.211 1.00 0.00 N ATOM 456 CA ARG A 33 -6.302 -11.326 -5.644 1.00 0.00 C ATOM 457 C ARG A 33 -7.370 -11.439 -4.560 1.00 0.00 C ATOM 458 O ARG A 33 -8.555 -11.589 -4.856 1.00 0.00 O ATOM 459 CB ARG A 33 -5.766 -12.715 -5.994 1.00 0.00 C ATOM 460 CG ARG A 33 -5.181 -13.460 -4.805 1.00 0.00 C ATOM 461 CD ARG A 33 -6.237 -14.293 -4.095 1.00 0.00 C ATOM 462 NE ARG A 33 -5.682 -15.029 -2.962 1.00 0.00 N ATOM 463 CZ ARG A 33 -6.402 -15.826 -2.180 1.00 0.00 C ATOM 464 NH1 ARG A 33 -7.698 -15.989 -2.407 1.00 0.00 N ATOM 465 NH2 ARG A 33 -5.825 -16.463 -1.169 1.00 0.00 N ATOM 0 H ARG A 33 -4.284 -10.867 -5.307 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.755 -10.885 -6.532 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.573 -13.309 -6.423 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.000 -12.616 -6.763 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.372 -14.107 -5.142 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.747 -12.746 -4.105 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.039 -13.642 -3.747 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.680 -14.995 -4.801 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.688 -14.925 -2.760 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.145 -15.502 -3.184 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.248 -16.602 -1.805 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.828 -16.341 -0.992 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.379 -17.075 -0.569 1.00 0.00 H new ATOM 479 N SER A 34 -6.941 -11.368 -3.304 1.00 0.00 N ATOM 480 CA SER A 34 -7.859 -11.467 -2.175 1.00 0.00 C ATOM 481 C SER A 34 -8.994 -10.456 -2.309 1.00 0.00 C ATOM 482 O SER A 34 -10.039 -10.590 -1.670 1.00 0.00 O ATOM 483 CB SER A 34 -7.111 -11.240 -0.860 1.00 0.00 C ATOM 484 OG SER A 34 -7.952 -11.488 0.254 1.00 0.00 O ATOM 0 H SER A 34 -5.963 -11.242 -3.042 1.00 0.00 H new ATOM 0 HA SER A 34 -8.286 -12.470 -2.172 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.240 -11.894 -0.815 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.742 -10.215 -0.820 1.00 0.00 H new ATOM 0 HG SER A 34 -7.450 -11.338 1.082 1.00 0.00 H new ATOM 490 N HIS A 35 -8.782 -9.444 -3.144 1.00 0.00 N ATOM 491 CA HIS A 35 -9.787 -8.409 -3.362 1.00 0.00 C ATOM 492 C HIS A 35 -10.479 -8.600 -4.708 1.00 0.00 C ATOM 493 O HIS A 35 -11.635 -8.215 -4.882 1.00 0.00 O ATOM 494 CB HIS A 35 -9.145 -7.023 -3.298 1.00 0.00 C ATOM 495 CG HIS A 35 -8.349 -6.789 -2.051 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.886 -6.236 -0.908 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.048 -7.039 -1.771 1.00 0.00 C ATOM 498 CE1 HIS A 35 -7.950 -6.153 0.020 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.825 -6.634 -0.478 1.00 0.00 N ATOM 0 H HIS A 35 -7.924 -9.318 -3.681 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.535 -8.491 -2.573 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.496 -6.892 -4.164 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.926 -6.266 -3.368 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.855 -5.938 -0.796 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.321 -7.476 -2.440 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.082 -5.759 1.017 1.00 0.00 H new ATOM 507 N GLU A 36 -9.764 -9.196 -5.657 1.00 0.00 N ATOM 508 CA GLU A 36 -10.310 -9.436 -6.988 1.00 0.00 C ATOM 509 C GLU A 36 -11.400 -10.503 -6.944 1.00 0.00 C ATOM 510 O GLU A 36 -12.362 -10.454 -7.711 1.00 0.00 O ATOM 511 CB GLU A 36 -9.200 -9.864 -7.950 1.00 0.00 C ATOM 512 CG GLU A 36 -8.989 -11.368 -8.006 1.00 0.00 C ATOM 513 CD GLU A 36 -7.990 -11.777 -9.070 1.00 0.00 C ATOM 514 OE1 GLU A 36 -7.210 -10.910 -9.516 1.00 0.00 O ATOM 515 OE2 GLU A 36 -7.987 -12.965 -9.457 1.00 0.00 O ATOM 0 H GLU A 36 -8.806 -9.521 -5.529 1.00 0.00 H new ATOM 0 HA GLU A 36 -10.751 -8.505 -7.345 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.438 -9.502 -8.950 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.267 -9.386 -7.651 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.643 -11.719 -7.034 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.943 -11.858 -8.201 1.00 0.00 H new