USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 21 LYS NZ :NH3+ -122:sc= 0 (180deg=-0.447) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 13 CYS SG : rot -136:sc= -1.16 USER MOD Set 2.2: A 16 CYS SG : rot -68:sc= -5.47! USER MOD Set 2.3: A 27 CYS SG : rot 124:sc= -2.44! USER MOD Set 2.4: A 30 CYS SG : rot -17:sc= -1.89! USER MOD Single : A 12 GLN : amide:sc= -0.312 K(o=-0.31,f=-3!) USER MOD Single : A 17 THR OG1 : rot 16:sc= 0.693 USER MOD Single : A 20 ASN : amide:sc= -3.56 X(o=-3.6,f=-3.7) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 CYS SG : rot -46:sc= -0.269 USER MOD ----------------------------------------------------------------- ATOM 80 N VAL A 9 -9.328 0.440 2.461 1.00 0.00 N ATOM 81 CA VAL A 9 -8.365 1.195 1.669 1.00 0.00 C ATOM 82 C VAL A 9 -7.285 0.282 1.100 1.00 0.00 C ATOM 83 O VAL A 9 -7.329 -0.935 1.278 1.00 0.00 O ATOM 84 CB VAL A 9 -7.696 2.302 2.506 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.498 3.592 2.422 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.538 1.856 3.951 1.00 0.00 C ATOM 0 HA VAL A 9 -8.919 1.653 0.849 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.703 2.492 2.099 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.011 4.363 3.019 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.554 3.919 1.384 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.505 3.420 2.803 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.064 2.650 4.527 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.519 1.637 4.374 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.918 0.960 3.990 1.00 0.00 H new ATOM 96 N GLY A 10 -6.314 0.878 0.414 1.00 0.00 N ATOM 97 CA GLY A 10 -5.236 0.103 -0.171 1.00 0.00 C ATOM 98 C GLY A 10 -5.655 -0.606 -1.444 1.00 0.00 C ATOM 99 O GLY A 10 -6.832 -0.915 -1.631 1.00 0.00 O ATOM 0 H GLY A 10 -6.255 1.884 0.253 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.395 0.762 -0.386 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.888 -0.633 0.553 1.00 0.00 H new ATOM 103 N TRP A 11 -4.692 -0.863 -2.321 1.00 0.00 N ATOM 104 CA TRP A 11 -4.968 -1.538 -3.584 1.00 0.00 C ATOM 105 C TRP A 11 -4.711 -3.036 -3.467 1.00 0.00 C ATOM 106 O TRP A 11 -3.591 -3.462 -3.191 1.00 0.00 O ATOM 107 CB TRP A 11 -4.108 -0.946 -4.701 1.00 0.00 C ATOM 108 CG TRP A 11 -2.647 -0.901 -4.366 1.00 0.00 C ATOM 109 CD1 TRP A 11 -1.984 0.108 -3.728 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.671 -1.908 -4.654 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.653 -0.211 -3.602 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.436 -1.443 -4.161 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.720 -3.157 -5.277 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.737 -2.184 -4.275 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.555 -3.892 -5.390 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.660 -3.404 -4.890 1.00 0.00 C ATOM 0 H TRP A 11 -3.713 -0.614 -2.181 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.020 -1.386 -3.827 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.248 -1.535 -5.608 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.454 0.064 -4.920 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.438 1.022 -3.375 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.058 0.374 -3.163 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.652 -3.542 -5.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.675 -1.809 -3.892 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.581 -4.858 -5.872 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.553 -4.003 -4.992 1.00 0.00 H new ATOM 127 N GLN A 12 -5.756 -3.829 -3.680 1.00 0.00 N ATOM 128 CA GLN A 12 -5.642 -5.281 -3.599 1.00 0.00 C ATOM 129 C GLN A 12 -4.719 -5.817 -4.688 1.00 0.00 C ATOM 130 O GLN A 12 -5.015 -5.705 -5.878 1.00 0.00 O ATOM 131 CB GLN A 12 -7.022 -5.930 -3.719 1.00 0.00 C ATOM 132 CG GLN A 12 -7.183 -7.179 -2.868 1.00 0.00 C ATOM 133 CD GLN A 12 -8.622 -7.426 -2.460 1.00 0.00 C ATOM 134 OE1 GLN A 12 -8.926 -7.573 -1.276 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.517 -7.472 -3.440 1.00 0.00 N ATOM 0 H GLN A 12 -6.691 -3.491 -3.910 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.213 -5.532 -2.629 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.782 -5.204 -3.431 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.205 -6.186 -4.763 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.813 -8.042 -3.422 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.567 -7.087 -1.974 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.221 -7.345 -4.408 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.501 -7.634 -3.225 1.00 0.00 H new ATOM 144 N CYS A 13 -3.598 -6.398 -4.273 1.00 0.00 N ATOM 145 CA CYS A 13 -2.630 -6.951 -5.213 1.00 0.00 C ATOM 146 C CYS A 13 -3.331 -7.738 -6.316 1.00 0.00 C ATOM 147 O CYS A 13 -4.138 -8.631 -6.059 1.00 0.00 O ATOM 148 CB CYS A 13 -1.635 -7.853 -4.480 1.00 0.00 C ATOM 149 SG CYS A 13 -0.001 -7.958 -5.277 1.00 0.00 S ATOM 0 H CYS A 13 -3.338 -6.498 -3.292 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.090 -6.122 -5.670 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.508 -7.484 -3.462 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.056 -8.856 -4.405 1.00 0.00 H new ATOM 0 HG CYS A 13 0.397 -9.195 -5.289 1.00 0.00 H new ATOM 154 N PRO A 14 -3.017 -7.400 -7.575 1.00 0.00 N ATOM 155 CA PRO A 14 -3.604 -8.063 -8.743 1.00 0.00 C ATOM 156 C PRO A 14 -3.114 -9.498 -8.903 1.00 0.00 C ATOM 157 O PRO A 14 -3.426 -10.165 -9.888 1.00 0.00 O ATOM 158 CB PRO A 14 -3.128 -7.202 -9.916 1.00 0.00 C ATOM 159 CG PRO A 14 -1.874 -6.561 -9.432 1.00 0.00 C ATOM 160 CD PRO A 14 -2.063 -6.344 -7.956 1.00 0.00 C ATOM 0 HA PRO A 14 -4.688 -8.140 -8.665 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.946 -7.808 -10.803 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.875 -6.456 -10.188 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.011 -7.197 -9.625 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.695 -5.616 -9.946 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.123 -6.437 -7.413 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.457 -5.350 -7.743 1.00 0.00 H new ATOM 168 N GLY A 15 -2.345 -9.968 -7.925 1.00 0.00 N ATOM 169 CA GLY A 15 -1.825 -11.322 -7.976 1.00 0.00 C ATOM 170 C GLY A 15 -2.148 -12.115 -6.726 1.00 0.00 C ATOM 171 O GLY A 15 -2.606 -13.255 -6.805 1.00 0.00 O ATOM 0 H GLY A 15 -2.073 -9.435 -7.099 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.239 -11.834 -8.844 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.744 -11.288 -8.111 1.00 0.00 H new ATOM 175 N CYS A 16 -1.909 -11.511 -5.566 1.00 0.00 N ATOM 176 CA CYS A 16 -2.176 -12.169 -4.292 1.00 0.00 C ATOM 177 C CYS A 16 -3.338 -11.498 -3.567 1.00 0.00 C ATOM 178 O CYS A 16 -3.686 -11.872 -2.446 1.00 0.00 O ATOM 179 CB CYS A 16 -0.926 -12.143 -3.410 1.00 0.00 C ATOM 180 SG CYS A 16 -0.538 -10.502 -2.719 1.00 0.00 S ATOM 0 H CYS A 16 -1.531 -10.567 -5.482 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.448 -13.205 -4.495 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.058 -12.849 -2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.074 -12.490 -3.995 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.174 -9.703 -3.677 1.00 0.00 H new ATOM 185 N THR A 17 -3.937 -10.502 -4.213 1.00 0.00 N ATOM 186 CA THR A 17 -5.060 -9.778 -3.631 1.00 0.00 C ATOM 187 C THR A 17 -4.753 -9.346 -2.201 1.00 0.00 C ATOM 188 O THR A 17 -5.621 -9.388 -1.330 1.00 0.00 O ATOM 189 CB THR A 17 -6.342 -10.632 -3.633 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.140 -11.821 -2.861 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.740 -11.005 -5.053 1.00 0.00 C ATOM 0 H THR A 17 -3.662 -10.178 -5.141 1.00 0.00 H new ATOM 0 HA THR A 17 -5.221 -8.895 -4.249 1.00 0.00 H new ATOM 0 HB THR A 17 -7.145 -10.044 -3.189 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.341 -11.717 -2.304 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.648 -11.608 -5.030 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.921 -10.098 -5.630 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.937 -11.577 -5.518 1.00 0.00 H new ATOM 199 N PHE A 18 -3.512 -8.931 -1.967 1.00 0.00 N ATOM 200 CA PHE A 18 -3.091 -8.492 -0.641 1.00 0.00 C ATOM 201 C PHE A 18 -3.301 -6.990 -0.474 1.00 0.00 C ATOM 202 O PHE A 18 -2.396 -6.194 -0.727 1.00 0.00 O ATOM 203 CB PHE A 18 -1.620 -8.841 -0.409 1.00 0.00 C ATOM 204 CG PHE A 18 -1.070 -8.297 0.879 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.367 -8.908 2.087 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.258 -7.175 0.882 1.00 0.00 C ATOM 207 CE1 PHE A 18 -0.864 -8.410 3.274 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.249 -6.673 2.065 1.00 0.00 C ATOM 209 CZ PHE A 18 -0.055 -7.291 3.263 1.00 0.00 C ATOM 0 H PHE A 18 -2.781 -8.889 -2.677 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.702 -9.011 0.098 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.507 -9.925 -0.414 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.028 -8.455 -1.239 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.999 -9.784 2.101 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.018 -6.687 -0.051 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.103 -8.895 4.209 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.882 -5.798 2.054 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.339 -6.900 4.189 1.00 0.00 H new ATOM 219 N ILE A 19 -4.501 -6.610 -0.048 1.00 0.00 N ATOM 220 CA ILE A 19 -4.830 -5.205 0.154 1.00 0.00 C ATOM 221 C ILE A 19 -3.613 -4.417 0.627 1.00 0.00 C ATOM 222 O ILE A 19 -3.318 -4.369 1.820 1.00 0.00 O ATOM 223 CB ILE A 19 -5.967 -5.034 1.178 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.276 -5.593 0.618 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.128 -3.568 1.552 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.873 -4.746 -0.484 1.00 0.00 C ATOM 0 H ILE A 19 -5.261 -7.256 0.164 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.159 -4.817 -0.810 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.711 -5.592 2.078 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.098 -6.598 0.236 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.999 -5.683 1.428 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.936 -3.464 2.277 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.199 -3.200 1.988 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.364 -2.989 0.659 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.799 -5.203 -0.833 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.083 -3.747 -0.102 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.168 -4.677 -1.312 1.00 0.00 H new ATOM 238 N ASN A 20 -2.911 -3.800 -0.318 1.00 0.00 N ATOM 239 CA ASN A 20 -1.725 -3.013 0.002 1.00 0.00 C ATOM 240 C ASN A 20 -2.080 -1.539 0.170 1.00 0.00 C ATOM 241 O ASN A 20 -2.796 -0.963 -0.650 1.00 0.00 O ATOM 242 CB ASN A 20 -0.670 -3.173 -1.094 1.00 0.00 C ATOM 243 CG ASN A 20 0.073 -4.491 -0.993 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.887 -4.690 -0.090 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.203 -5.399 -1.921 1.00 0.00 N ATOM 0 H ASN A 20 -3.142 -3.830 -1.311 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.319 -3.381 0.944 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.150 -3.104 -2.070 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.043 -2.351 -1.031 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.266 -6.304 -1.904 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.885 -5.191 -2.651 1.00 0.00 H new ATOM 252 N LYS A 21 -1.574 -0.932 1.239 1.00 0.00 N ATOM 253 CA LYS A 21 -1.835 0.476 1.515 1.00 0.00 C ATOM 254 C LYS A 21 -1.693 1.314 0.249 1.00 0.00 C ATOM 255 O LYS A 21 -0.902 1.006 -0.643 1.00 0.00 O ATOM 256 CB LYS A 21 -0.878 0.991 2.592 1.00 0.00 C ATOM 257 CG LYS A 21 -1.161 0.433 3.976 1.00 0.00 C ATOM 258 CD LYS A 21 -0.376 1.172 5.046 1.00 0.00 C ATOM 259 CE LYS A 21 -1.179 2.324 5.631 1.00 0.00 C ATOM 260 NZ LYS A 21 -0.920 3.602 4.912 1.00 0.00 N ATOM 0 H LYS A 21 -0.981 -1.394 1.928 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.860 0.567 1.875 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.144 0.737 2.309 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.938 2.079 2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.227 0.508 4.189 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.905 -0.626 4.002 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.101 0.479 5.841 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.552 1.553 4.620 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.242 2.088 5.581 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.928 2.443 6.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.568 4.313 5.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.208 3.445 4.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.802 3.942 4.479 1.00 0.00 H new ATOM 274 N PRO A 22 -2.474 2.402 0.167 1.00 0.00 N ATOM 275 CA PRO A 22 -2.450 3.308 -0.985 1.00 0.00 C ATOM 276 C PRO A 22 -1.156 4.111 -1.065 1.00 0.00 C ATOM 277 O PRO A 22 -0.991 4.957 -1.944 1.00 0.00 O ATOM 278 CB PRO A 22 -3.641 4.236 -0.730 1.00 0.00 C ATOM 279 CG PRO A 22 -3.830 4.212 0.748 1.00 0.00 C ATOM 280 CD PRO A 22 -3.439 2.830 1.193 1.00 0.00 C ATOM 0 HA PRO A 22 -2.507 2.768 -1.930 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.440 5.246 -1.087 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.534 3.887 -1.249 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.212 4.968 1.233 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.865 4.429 1.013 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.991 2.839 2.187 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.300 2.163 1.238 1.00 0.00 H new ATOM 288 N THR A 23 -0.239 3.841 -0.141 1.00 0.00 N ATOM 289 CA THR A 23 1.040 4.538 -0.107 1.00 0.00 C ATOM 290 C THR A 23 2.164 3.650 -0.627 1.00 0.00 C ATOM 291 O THR A 23 3.194 4.143 -1.088 1.00 0.00 O ATOM 292 CB THR A 23 1.387 5.005 1.320 1.00 0.00 C ATOM 293 OG1 THR A 23 1.471 3.877 2.197 1.00 0.00 O ATOM 294 CG2 THR A 23 0.342 5.981 1.839 1.00 0.00 C ATOM 0 H THR A 23 -0.359 3.144 0.594 1.00 0.00 H new ATOM 0 HA THR A 23 0.942 5.410 -0.753 1.00 0.00 H new ATOM 0 HB THR A 23 2.351 5.513 1.288 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.694 4.182 3.101 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.608 6.297 2.848 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.301 6.852 1.185 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.633 5.495 1.857 1.00 0.00 H new ATOM 302 N ARG A 24 1.961 2.339 -0.549 1.00 0.00 N ATOM 303 CA ARG A 24 2.959 1.383 -1.012 1.00 0.00 C ATOM 304 C ARG A 24 2.678 0.957 -2.450 1.00 0.00 C ATOM 305 O ARG A 24 1.761 0.183 -2.726 1.00 0.00 O ATOM 306 CB ARG A 24 2.981 0.155 -0.100 1.00 0.00 C ATOM 307 CG ARG A 24 4.258 -0.662 -0.208 1.00 0.00 C ATOM 308 CD ARG A 24 4.038 -2.101 0.229 1.00 0.00 C ATOM 309 NE ARG A 24 5.169 -2.958 -0.118 1.00 0.00 N ATOM 310 CZ ARG A 24 6.261 -3.071 0.630 1.00 0.00 C ATOM 311 NH1 ARG A 24 6.369 -2.386 1.760 1.00 0.00 N ATOM 312 NH2 ARG A 24 7.248 -3.871 0.248 1.00 0.00 N ATOM 0 H ARG A 24 1.115 1.915 -0.170 1.00 0.00 H new ATOM 0 HA ARG A 24 3.934 1.869 -0.979 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.853 0.478 0.933 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.131 -0.482 -0.342 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.617 -0.644 -1.237 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.034 -0.208 0.408 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.877 -2.132 1.307 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.133 -2.488 -0.240 1.00 0.00 H new ATOM 0 HE ARG A 24 5.117 -3.499 -0.981 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.612 -1.770 2.057 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.209 -2.475 2.332 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.169 -4.400 -0.621 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.086 -3.957 0.823 1.00 0.00 H new ATOM 326 N PRO A 25 3.484 1.473 -3.389 1.00 0.00 N ATOM 327 CA PRO A 25 3.342 1.160 -4.814 1.00 0.00 C ATOM 328 C PRO A 25 3.731 -0.279 -5.133 1.00 0.00 C ATOM 329 O PRO A 25 3.734 -0.689 -6.293 1.00 0.00 O ATOM 330 CB PRO A 25 4.308 2.137 -5.490 1.00 0.00 C ATOM 331 CG PRO A 25 5.326 2.446 -4.446 1.00 0.00 C ATOM 332 CD PRO A 25 4.598 2.402 -3.132 1.00 0.00 C ATOM 0 HA PRO A 25 2.310 1.257 -5.151 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.768 1.692 -6.372 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.793 3.039 -5.820 1.00 0.00 H new ATOM 0 HG2 PRO A 25 6.139 1.720 -4.466 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.771 3.427 -4.613 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.242 2.045 -2.328 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.239 3.388 -2.838 1.00 0.00 H new ATOM 340 N GLY A 26 4.057 -1.043 -4.095 1.00 0.00 N ATOM 341 CA GLY A 26 4.442 -2.430 -4.286 1.00 0.00 C ATOM 342 C GLY A 26 3.708 -3.370 -3.351 1.00 0.00 C ATOM 343 O GLY A 26 2.976 -2.929 -2.464 1.00 0.00 O ATOM 0 H GLY A 26 4.062 -0.727 -3.125 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.243 -2.720 -5.318 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.516 -2.531 -4.128 1.00 0.00 H new ATOM 347 N CYS A 27 3.900 -4.669 -3.550 1.00 0.00 N ATOM 348 CA CYS A 27 3.249 -5.675 -2.720 1.00 0.00 C ATOM 349 C CYS A 27 4.209 -6.212 -1.662 1.00 0.00 C ATOM 350 O CYS A 27 5.423 -6.048 -1.772 1.00 0.00 O ATOM 351 CB CYS A 27 2.733 -6.826 -3.586 1.00 0.00 C ATOM 352 SG CYS A 27 2.530 -8.399 -2.690 1.00 0.00 S ATOM 0 H CYS A 27 4.502 -5.050 -4.280 1.00 0.00 H new ATOM 0 HA CYS A 27 2.406 -5.203 -2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.774 -6.540 -4.018 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.423 -6.979 -4.416 1.00 0.00 H new ATOM 0 HG CYS A 27 1.308 -8.821 -2.825 1.00 0.00 H new ATOM 357 N GLU A 28 3.654 -6.853 -0.638 1.00 0.00 N ATOM 358 CA GLU A 28 4.461 -7.413 0.440 1.00 0.00 C ATOM 359 C GLU A 28 4.550 -8.931 0.320 1.00 0.00 C ATOM 360 O GLU A 28 5.603 -9.522 0.559 1.00 0.00 O ATOM 361 CB GLU A 28 3.872 -7.031 1.799 1.00 0.00 C ATOM 362 CG GLU A 28 4.663 -7.570 2.979 1.00 0.00 C ATOM 363 CD GLU A 28 4.244 -8.974 3.369 1.00 0.00 C ATOM 364 OE1 GLU A 28 3.178 -9.121 4.003 1.00 0.00 O ATOM 365 OE2 GLU A 28 4.983 -9.926 3.041 1.00 0.00 O ATOM 0 H GLU A 28 2.650 -6.997 -0.532 1.00 0.00 H new ATOM 0 HA GLU A 28 5.466 -7.000 0.359 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.823 -5.945 1.872 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.849 -7.401 1.859 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.725 -7.567 2.732 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.533 -6.905 3.833 1.00 0.00 H new ATOM 372 N MET A 29 3.437 -9.556 -0.051 1.00 0.00 N ATOM 373 CA MET A 29 3.390 -11.006 -0.203 1.00 0.00 C ATOM 374 C MET A 29 4.207 -11.453 -1.411 1.00 0.00 C ATOM 375 O MET A 29 5.325 -11.949 -1.268 1.00 0.00 O ATOM 376 CB MET A 29 1.942 -11.477 -0.349 1.00 0.00 C ATOM 377 CG MET A 29 1.124 -11.329 0.924 1.00 0.00 C ATOM 378 SD MET A 29 1.231 -12.778 1.992 1.00 0.00 S ATOM 379 CE MET A 29 2.120 -12.102 3.392 1.00 0.00 C ATOM 0 H MET A 29 2.557 -9.082 -0.252 1.00 0.00 H new ATOM 0 HA MET A 29 3.822 -11.455 0.691 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.463 -10.910 -1.147 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.938 -12.523 -0.654 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.468 -10.452 1.472 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.081 -11.152 0.662 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.264 -12.880 4.141 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.090 -11.731 3.062 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.547 -11.283 3.826 1.00 0.00 H new ATOM 389 N CYS A 30 3.642 -11.274 -2.601 1.00 0.00 N ATOM 390 CA CYS A 30 4.317 -11.659 -3.834 1.00 0.00 C ATOM 391 C CYS A 30 5.085 -10.481 -4.425 1.00 0.00 C ATOM 392 O CYS A 30 5.445 -10.489 -5.603 1.00 0.00 O ATOM 393 CB CYS A 30 3.302 -12.183 -4.853 1.00 0.00 C ATOM 394 SG CYS A 30 2.099 -10.935 -5.413 1.00 0.00 S ATOM 0 H CYS A 30 2.718 -10.864 -2.737 1.00 0.00 H new ATOM 0 HA CYS A 30 5.028 -12.451 -3.598 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.839 -12.569 -5.719 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.762 -13.021 -4.414 1.00 0.00 H new ATOM 0 HG CYS A 30 2.089 -9.937 -4.580 1.00 0.00 H new ATOM 399 N CYS A 31 5.333 -9.470 -3.599 1.00 0.00 N ATOM 400 CA CYS A 31 6.058 -8.283 -4.039 1.00 0.00 C ATOM 401 C CYS A 31 5.750 -7.968 -5.500 1.00 0.00 C ATOM 402 O CYS A 31 6.613 -7.494 -6.238 1.00 0.00 O ATOM 403 CB CYS A 31 7.563 -8.482 -3.854 1.00 0.00 C ATOM 404 SG CYS A 31 8.544 -6.988 -4.127 1.00 0.00 S ATOM 0 H CYS A 31 5.043 -9.449 -2.621 1.00 0.00 H new ATOM 0 HA CYS A 31 5.732 -7.441 -3.428 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.749 -8.846 -2.844 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.903 -9.258 -4.540 1.00 0.00 H new ATOM 0 HG CYS A 31 8.151 -6.405 -5.220 1.00 0.00 H new ATOM 410 N ARG A 32 4.514 -8.237 -5.909 1.00 0.00 N ATOM 411 CA ARG A 32 4.093 -7.985 -7.282 1.00 0.00 C ATOM 412 C ARG A 32 3.788 -6.505 -7.494 1.00 0.00 C ATOM 413 O ARG A 32 2.870 -5.957 -6.884 1.00 0.00 O ATOM 414 CB ARG A 32 2.861 -8.825 -7.623 1.00 0.00 C ATOM 415 CG ARG A 32 2.330 -8.586 -9.026 1.00 0.00 C ATOM 416 CD ARG A 32 1.058 -9.379 -9.283 1.00 0.00 C ATOM 417 NE ARG A 32 1.335 -10.789 -9.542 1.00 0.00 N ATOM 418 CZ ARG A 32 1.660 -11.267 -10.738 1.00 0.00 C ATOM 419 NH1 ARG A 32 1.747 -10.451 -11.780 1.00 0.00 N ATOM 420 NH2 ARG A 32 1.898 -12.563 -10.894 1.00 0.00 N ATOM 0 H ARG A 32 3.788 -8.629 -5.310 1.00 0.00 H new ATOM 0 HA ARG A 32 4.911 -8.268 -7.944 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.110 -9.881 -7.513 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.072 -8.607 -6.903 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.132 -7.523 -9.165 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.089 -8.867 -9.756 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.396 -9.292 -8.421 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.530 -8.951 -10.135 1.00 0.00 H new ATOM 0 HE ARG A 32 1.276 -11.443 -8.762 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.564 -9.454 -11.664 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.997 -10.820 -12.697 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.831 -13.194 -10.095 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.147 -12.929 -11.813 1.00 0.00 H new ATOM 434 N ALA A 33 4.563 -5.864 -8.362 1.00 0.00 N ATOM 435 CA ALA A 33 4.375 -4.448 -8.655 1.00 0.00 C ATOM 436 C ALA A 33 2.896 -4.079 -8.647 1.00 0.00 C ATOM 437 O ALA A 33 2.037 -4.908 -8.948 1.00 0.00 O ATOM 438 CB ALA A 33 5.001 -4.100 -9.998 1.00 0.00 C ATOM 0 H ALA A 33 5.328 -6.303 -8.875 1.00 0.00 H new ATOM 0 HA ALA A 33 4.871 -3.871 -7.875 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.853 -3.040 -10.204 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.068 -4.319 -9.970 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.530 -4.692 -10.783 1.00 0.00 H new ATOM 444 N ARG A 34 2.605 -2.829 -8.301 1.00 0.00 N ATOM 445 CA ARG A 34 1.229 -2.350 -8.252 1.00 0.00 C ATOM 446 C ARG A 34 0.681 -2.125 -9.659 1.00 0.00 C ATOM 447 O ARG A 34 1.374 -1.636 -10.550 1.00 0.00 O ATOM 448 CB ARG A 34 1.146 -1.052 -7.447 1.00 0.00 C ATOM 449 CG ARG A 34 -0.250 -0.453 -7.398 1.00 0.00 C ATOM 450 CD ARG A 34 -0.222 0.989 -6.918 1.00 0.00 C ATOM 451 NE ARG A 34 0.164 1.912 -7.982 1.00 0.00 N ATOM 452 CZ ARG A 34 0.711 3.103 -7.761 1.00 0.00 C ATOM 453 NH1 ARG A 34 0.936 3.511 -6.520 1.00 0.00 N ATOM 454 NH2 ARG A 34 1.034 3.886 -8.781 1.00 0.00 N ATOM 0 H ARG A 34 3.304 -2.130 -8.050 1.00 0.00 H new ATOM 0 HA ARG A 34 0.623 -3.112 -7.762 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.486 -1.244 -6.429 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.830 -0.322 -7.879 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.701 -0.499 -8.389 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.878 -1.046 -6.734 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.206 1.264 -6.539 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.477 1.081 -6.087 1.00 0.00 H new ATOM 0 HE ARG A 34 0.005 1.627 -8.948 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.689 2.911 -5.733 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.356 4.425 -6.352 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.863 3.575 -9.737 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.454 4.800 -8.610 1.00 0.00 H new ATOM 468 N PRO A 35 -0.593 -2.491 -9.863 1.00 0.00 N ATOM 469 CA PRO A 35 -1.262 -2.338 -11.159 1.00 0.00 C ATOM 470 C PRO A 35 -1.523 -0.877 -11.508 1.00 0.00 C ATOM 471 O PRO A 35 -1.931 -0.090 -10.656 1.00 0.00 O ATOM 472 CB PRO A 35 -2.584 -3.086 -10.966 1.00 0.00 C ATOM 473 CG PRO A 35 -2.834 -3.041 -9.498 1.00 0.00 C ATOM 474 CD PRO A 35 -1.479 -3.081 -8.846 1.00 0.00 C ATOM 0 HA PRO A 35 -0.655 -2.722 -11.979 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.393 -2.610 -11.520 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.514 -4.113 -11.324 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.374 -2.135 -9.222 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.445 -3.886 -9.180 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.463 -2.509 -7.918 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.183 -4.100 -8.597 1.00 0.00 H new