USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 186 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 9 CYS SG : rot 169:sc= 0.118 USER MOD Set 1.2: A 12 CYS SG : rot -52:sc= -0.772 USER MOD Set 1.3: A 16 ASN : amide:sc= -3.74 K(o=-4.1,f=-15!) USER MOD Set 1.4: A 20 THR OG1 : rot 108:sc= -0.205 USER MOD Set 1.5: A 23 CYS SG : rot 80:sc= 1.09 USER MOD Set 1.6: A 26 CYS SG : rot 180:sc= -0.61 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.938 K(o=-0.94,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -2.31 K(o=-2.3,f=-1.6) USER MOD Single : A 22 HIS : no HD1:sc=-0.000707 X(o=-0.00071,f=-0.24) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -55:sc= 0.0277 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N ALA A 5 -11.725 2.069 2.116 1.00 0.00 N ATOM 47 CA ALA A 5 -10.689 2.748 2.885 1.00 0.00 C ATOM 48 C ALA A 5 -9.306 2.452 2.324 1.00 0.00 C ATOM 49 O ALA A 5 -8.740 1.386 2.568 1.00 0.00 O ATOM 50 CB ALA A 5 -10.757 2.335 4.346 1.00 0.00 C ATOM 0 HA ALA A 5 -10.866 3.821 2.810 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.977 2.851 4.907 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.732 2.600 4.754 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.610 1.258 4.427 1.00 0.00 H new ATOM 56 N MET A 6 -8.760 3.402 1.577 1.00 0.00 N ATOM 57 CA MET A 6 -7.443 3.242 0.990 1.00 0.00 C ATOM 58 C MET A 6 -6.364 3.352 2.057 1.00 0.00 C ATOM 59 O MET A 6 -6.644 3.705 3.203 1.00 0.00 O ATOM 60 CB MET A 6 -7.218 4.305 -0.080 1.00 0.00 C ATOM 61 CG MET A 6 -8.162 4.187 -1.266 1.00 0.00 C ATOM 62 SD MET A 6 -9.491 5.406 -1.222 1.00 0.00 S ATOM 63 CE MET A 6 -9.193 6.287 -2.753 1.00 0.00 C ATOM 0 H MET A 6 -9.212 4.291 1.365 1.00 0.00 H new ATOM 0 HA MET A 6 -7.386 2.253 0.535 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.335 5.291 0.370 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.190 4.237 -0.437 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.595 4.307 -2.189 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.593 3.186 -1.284 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.936 7.076 -2.869 1.00 0.00 H new ATOM 0 HE2 MET A 6 -8.196 6.728 -2.731 1.00 0.00 H new ATOM 0 HE3 MET A 6 -9.265 5.594 -3.591 1.00 0.00 H new ATOM 73 N TRP A 7 -5.131 3.059 1.674 1.00 0.00 N ATOM 74 CA TRP A 7 -4.010 3.138 2.602 1.00 0.00 C ATOM 75 C TRP A 7 -2.808 3.817 1.963 1.00 0.00 C ATOM 76 O TRP A 7 -2.693 3.889 0.740 1.00 0.00 O ATOM 77 CB TRP A 7 -3.613 1.752 3.123 1.00 0.00 C ATOM 78 CG TRP A 7 -3.350 0.728 2.054 1.00 0.00 C ATOM 79 CD1 TRP A 7 -4.275 -0.023 1.381 1.00 0.00 C ATOM 80 CD2 TRP A 7 -2.069 0.326 1.549 1.00 0.00 C ATOM 81 NE1 TRP A 7 -3.646 -0.865 0.490 1.00 0.00 N ATOM 82 CE2 TRP A 7 -2.292 -0.666 0.576 1.00 0.00 C ATOM 83 CE3 TRP A 7 -0.752 0.714 1.823 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -1.253 -1.278 -0.118 1.00 0.00 C ATOM 85 CZ3 TRP A 7 0.280 0.108 1.130 1.00 0.00 C ATOM 86 CH2 TRP A 7 0.026 -0.879 0.169 1.00 0.00 C ATOM 0 H TRP A 7 -4.880 2.765 0.730 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.340 3.742 3.447 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.719 1.853 3.738 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.406 1.383 3.773 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.343 0.036 1.527 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.111 -1.527 -0.131 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.546 1.473 2.563 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.448 -2.041 -0.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.299 0.401 1.333 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.853 -1.334 -0.355 1.00 0.00 H new ATOM 97 N ALA A 8 -1.916 4.310 2.811 1.00 0.00 N ATOM 98 CA ALA A 8 -0.711 4.988 2.350 1.00 0.00 C ATOM 99 C ALA A 8 0.510 4.098 2.545 1.00 0.00 C ATOM 100 O ALA A 8 0.883 3.776 3.673 1.00 0.00 O ATOM 101 CB ALA A 8 -0.531 6.308 3.084 1.00 0.00 C ATOM 0 H ALA A 8 -2.004 4.253 3.826 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.818 5.197 1.285 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.373 6.802 2.728 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.392 6.949 2.896 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.445 6.120 4.154 1.00 0.00 H new ATOM 107 N CYS A 9 1.123 3.698 1.439 1.00 0.00 N ATOM 108 CA CYS A 9 2.295 2.839 1.482 1.00 0.00 C ATOM 109 C CYS A 9 3.480 3.550 2.119 1.00 0.00 C ATOM 110 O CYS A 9 3.507 4.777 2.210 1.00 0.00 O ATOM 111 CB CYS A 9 2.660 2.380 0.073 1.00 0.00 C ATOM 112 SG CYS A 9 3.815 0.988 0.025 1.00 0.00 S ATOM 0 H CYS A 9 0.825 3.957 0.498 1.00 0.00 H new ATOM 0 HA CYS A 9 2.052 1.971 2.094 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.748 2.100 -0.454 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.096 3.219 -0.469 1.00 0.00 H new ATOM 0 HG CYS A 9 3.885 0.524 -1.187 1.00 0.00 H new ATOM 117 N GLN A 10 4.462 2.768 2.553 1.00 0.00 N ATOM 118 CA GLN A 10 5.654 3.321 3.174 1.00 0.00 C ATOM 119 C GLN A 10 6.900 2.968 2.364 1.00 0.00 C ATOM 120 O GLN A 10 7.977 2.762 2.921 1.00 0.00 O ATOM 121 CB GLN A 10 5.801 2.807 4.609 1.00 0.00 C ATOM 122 CG GLN A 10 4.485 2.730 5.368 1.00 0.00 C ATOM 123 CD GLN A 10 3.966 1.310 5.488 1.00 0.00 C ATOM 124 OE1 GLN A 10 4.290 0.596 6.436 1.00 0.00 O ATOM 125 NE2 GLN A 10 3.153 0.894 4.522 1.00 0.00 N ATOM 0 H GLN A 10 4.454 1.750 2.485 1.00 0.00 H new ATOM 0 HA GLN A 10 5.549 4.406 3.197 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.256 1.817 4.586 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.485 3.460 5.151 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.619 3.150 6.365 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.740 3.344 4.861 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.911 1.520 3.754 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.771 -0.052 4.549 1.00 0.00 H new ATOM 134 N HIS A 11 6.744 2.909 1.044 1.00 0.00 N ATOM 135 CA HIS A 11 7.852 2.592 0.152 1.00 0.00 C ATOM 136 C HIS A 11 7.800 3.499 -1.065 1.00 0.00 C ATOM 137 O HIS A 11 8.733 4.254 -1.335 1.00 0.00 O ATOM 138 CB HIS A 11 7.791 1.125 -0.279 1.00 0.00 C ATOM 139 CG HIS A 11 9.111 0.576 -0.722 1.00 0.00 C ATOM 140 ND1 HIS A 11 9.484 0.488 -2.047 1.00 0.00 N ATOM 141 CD2 HIS A 11 10.144 0.089 -0.010 1.00 0.00 C ATOM 142 CE1 HIS A 11 10.689 -0.032 -2.129 1.00 0.00 C ATOM 143 NE2 HIS A 11 11.118 -0.284 -0.906 1.00 0.00 N ATOM 0 H HIS A 11 5.857 3.077 0.569 1.00 0.00 H new ATOM 0 HA HIS A 11 8.791 2.754 0.682 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.418 0.526 0.552 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.073 1.023 -1.093 1.00 0.00 H new ATOM 0 HD2 HIS A 11 10.198 0.006 1.065 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.235 -0.221 -3.042 1.00 0.00 H new ATOM 0 HE2 HIS A 11 12.023 -0.689 -0.665 1.00 0.00 H new ATOM 152 N CYS A 12 6.684 3.438 -1.780 1.00 0.00 N ATOM 153 CA CYS A 12 6.479 4.266 -2.945 1.00 0.00 C ATOM 154 C CYS A 12 5.911 5.613 -2.519 1.00 0.00 C ATOM 155 O CYS A 12 6.224 6.647 -3.105 1.00 0.00 O ATOM 156 CB CYS A 12 5.524 3.577 -3.911 1.00 0.00 C ATOM 157 SG CYS A 12 4.009 2.945 -3.157 1.00 0.00 S ATOM 0 H CYS A 12 5.905 2.816 -1.565 1.00 0.00 H new ATOM 0 HA CYS A 12 7.433 4.423 -3.448 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.255 4.281 -4.698 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.048 2.749 -4.389 1.00 0.00 H new ATOM 0 HG CYS A 12 4.311 2.204 -2.132 1.00 0.00 H new ATOM 162 N THR A 13 5.081 5.572 -1.475 1.00 0.00 N ATOM 163 CA THR A 13 4.446 6.766 -0.907 1.00 0.00 C ATOM 164 C THR A 13 3.197 7.169 -1.690 1.00 0.00 C ATOM 165 O THR A 13 2.908 8.354 -1.859 1.00 0.00 O ATOM 166 CB THR A 13 5.448 7.932 -0.808 1.00 0.00 C ATOM 167 OG1 THR A 13 5.172 8.723 0.335 1.00 0.00 O ATOM 168 CG2 THR A 13 5.465 8.864 -2.007 1.00 0.00 C ATOM 0 H THR A 13 4.828 4.707 -0.997 1.00 0.00 H new ATOM 0 HA THR A 13 4.124 6.516 0.104 1.00 0.00 H new ATOM 0 HB THR A 13 6.423 7.447 -0.753 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.817 9.459 0.387 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.200 9.652 -1.845 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.728 8.300 -2.902 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.478 9.309 -2.136 1.00 0.00 H new ATOM 176 N PHE A 14 2.451 6.173 -2.148 1.00 0.00 N ATOM 177 CA PHE A 14 1.231 6.414 -2.893 1.00 0.00 C ATOM 178 C PHE A 14 0.041 5.795 -2.177 1.00 0.00 C ATOM 179 O PHE A 14 0.202 4.971 -1.277 1.00 0.00 O ATOM 180 CB PHE A 14 1.353 5.834 -4.300 1.00 0.00 C ATOM 181 CG PHE A 14 0.158 6.089 -5.174 1.00 0.00 C ATOM 182 CD1 PHE A 14 -0.201 7.382 -5.519 1.00 0.00 C ATOM 183 CD2 PHE A 14 -0.604 5.034 -5.651 1.00 0.00 C ATOM 184 CE1 PHE A 14 -1.298 7.617 -6.326 1.00 0.00 C ATOM 185 CE2 PHE A 14 -1.702 5.265 -6.457 1.00 0.00 C ATOM 186 CZ PHE A 14 -2.050 6.558 -6.794 1.00 0.00 C ATOM 0 H PHE A 14 2.674 5.187 -2.014 1.00 0.00 H new ATOM 0 HA PHE A 14 1.074 7.490 -2.964 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.237 6.255 -4.779 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.512 4.758 -4.225 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.382 8.214 -5.154 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.337 4.021 -5.390 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.567 8.629 -6.591 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.288 4.435 -6.823 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.909 6.741 -7.423 1.00 0.00 H new ATOM 196 N MET A 15 -1.150 6.191 -2.587 1.00 0.00 N ATOM 197 CA MET A 15 -2.375 5.669 -1.994 1.00 0.00 C ATOM 198 C MET A 15 -2.765 4.371 -2.669 1.00 0.00 C ATOM 199 O MET A 15 -2.436 4.139 -3.833 1.00 0.00 O ATOM 200 CB MET A 15 -3.509 6.690 -2.104 1.00 0.00 C ATOM 201 CG MET A 15 -4.499 6.625 -0.952 1.00 0.00 C ATOM 202 SD MET A 15 -5.159 8.245 -0.512 1.00 0.00 S ATOM 203 CE MET A 15 -5.379 8.053 1.255 1.00 0.00 C ATOM 0 H MET A 15 -1.299 6.874 -3.330 1.00 0.00 H new ATOM 0 HA MET A 15 -2.194 5.477 -0.937 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.082 7.692 -2.149 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.043 6.529 -3.041 1.00 0.00 H new ATOM 0 HG2 MET A 15 -5.322 5.963 -1.222 1.00 0.00 H new ATOM 0 HG3 MET A 15 -4.010 6.188 -0.082 1.00 0.00 H new ATOM 0 HE1 MET A 15 -5.782 8.975 1.674 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.071 7.233 1.449 1.00 0.00 H new ATOM 0 HE3 MET A 15 -4.418 7.834 1.720 1.00 0.00 H new ATOM 213 N ASN A 16 -3.430 3.509 -1.922 1.00 0.00 N ATOM 214 CA ASN A 16 -3.820 2.215 -2.438 1.00 0.00 C ATOM 215 C ASN A 16 -5.226 1.822 -1.987 1.00 0.00 C ATOM 216 O ASN A 16 -5.684 2.232 -0.923 1.00 0.00 O ATOM 217 CB ASN A 16 -2.806 1.193 -1.954 1.00 0.00 C ATOM 218 CG ASN A 16 -2.534 0.110 -2.970 1.00 0.00 C ATOM 219 OD1 ASN A 16 -3.049 -1.000 -2.863 1.00 0.00 O ATOM 220 ND2 ASN A 16 -1.710 0.426 -3.960 1.00 0.00 N ATOM 0 H ASN A 16 -3.710 3.684 -0.957 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.839 2.255 -3.527 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.872 1.701 -1.713 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.168 0.737 -1.032 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.481 -0.266 -4.673 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.306 1.361 -4.008 1.00 0.00 H new ATOM 227 N GLN A 17 -5.904 1.023 -2.807 1.00 0.00 N ATOM 228 CA GLN A 17 -7.259 0.573 -2.499 1.00 0.00 C ATOM 229 C GLN A 17 -7.283 -0.317 -1.255 1.00 0.00 C ATOM 230 O GLN A 17 -6.249 -0.832 -0.829 1.00 0.00 O ATOM 231 CB GLN A 17 -7.842 -0.176 -3.689 1.00 0.00 C ATOM 232 CG GLN A 17 -8.534 0.725 -4.700 1.00 0.00 C ATOM 233 CD GLN A 17 -9.905 1.179 -4.239 1.00 0.00 C ATOM 234 OE1 GLN A 17 -10.918 0.565 -4.573 1.00 0.00 O ATOM 235 NE2 GLN A 17 -9.942 2.259 -3.468 1.00 0.00 N ATOM 0 H GLN A 17 -5.536 0.673 -3.692 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.867 1.454 -2.293 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.043 -0.722 -4.190 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.556 -0.916 -3.327 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -7.911 1.599 -4.888 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.631 0.194 -5.647 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.076 2.736 -3.216 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -10.836 2.612 -3.127 1.00 0.00 H new ATOM 244 N PRO A 18 -8.473 -0.504 -0.653 1.00 0.00 N ATOM 245 CA PRO A 18 -8.636 -1.330 0.551 1.00 0.00 C ATOM 246 C PRO A 18 -8.516 -2.826 0.273 1.00 0.00 C ATOM 247 O PRO A 18 -8.474 -3.634 1.201 1.00 0.00 O ATOM 248 CB PRO A 18 -10.052 -0.993 1.017 1.00 0.00 C ATOM 249 CG PRO A 18 -10.772 -0.599 -0.224 1.00 0.00 C ATOM 250 CD PRO A 18 -9.753 0.081 -1.096 1.00 0.00 C ATOM 0 HA PRO A 18 -7.859 -1.122 1.286 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.526 -1.850 1.495 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -10.047 -0.183 1.746 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.194 -1.471 -0.724 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.601 0.071 0.002 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.937 -0.111 -2.153 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.768 1.163 -0.961 1.00 0.00 H new ATOM 258 N GLY A 19 -8.460 -3.195 -1.003 1.00 0.00 N ATOM 259 CA GLY A 19 -8.345 -4.597 -1.363 1.00 0.00 C ATOM 260 C GLY A 19 -6.978 -4.935 -1.924 1.00 0.00 C ATOM 261 O GLY A 19 -6.620 -6.107 -2.043 1.00 0.00 O ATOM 0 H GLY A 19 -8.492 -2.550 -1.793 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.537 -5.213 -0.484 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.109 -4.845 -2.100 1.00 0.00 H new ATOM 265 N THR A 20 -6.219 -3.903 -2.270 1.00 0.00 N ATOM 266 CA THR A 20 -4.886 -4.080 -2.823 1.00 0.00 C ATOM 267 C THR A 20 -3.829 -4.013 -1.731 1.00 0.00 C ATOM 268 O THR A 20 -2.948 -3.157 -1.767 1.00 0.00 O ATOM 269 CB THR A 20 -4.611 -3.002 -3.864 1.00 0.00 C ATOM 270 OG1 THR A 20 -5.222 -1.780 -3.492 1.00 0.00 O ATOM 271 CG2 THR A 20 -5.114 -3.360 -5.239 1.00 0.00 C ATOM 0 H THR A 20 -6.508 -2.929 -2.176 1.00 0.00 H new ATOM 0 HA THR A 20 -4.839 -5.064 -3.290 1.00 0.00 H new ATOM 0 HB THR A 20 -3.526 -2.908 -3.903 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.533 -1.142 -3.212 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.886 -2.550 -5.932 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.628 -4.275 -5.578 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.192 -3.514 -5.203 1.00 0.00 H new ATOM 279 N GLY A 21 -3.914 -4.919 -0.763 1.00 0.00 N ATOM 280 CA GLY A 21 -2.944 -4.933 0.316 1.00 0.00 C ATOM 281 C GLY A 21 -1.526 -4.787 -0.192 1.00 0.00 C ATOM 282 O GLY A 21 -0.668 -4.224 0.487 1.00 0.00 O ATOM 0 H GLY A 21 -4.633 -5.640 -0.706 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.165 -4.124 1.012 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.035 -5.866 0.873 1.00 0.00 H new ATOM 286 N HIS A 22 -1.283 -5.280 -1.402 1.00 0.00 N ATOM 287 CA HIS A 22 0.035 -5.181 -2.001 1.00 0.00 C ATOM 288 C HIS A 22 0.299 -3.733 -2.413 1.00 0.00 C ATOM 289 O HIS A 22 0.439 -2.871 -1.555 1.00 0.00 O ATOM 290 CB HIS A 22 0.159 -6.135 -3.195 1.00 0.00 C ATOM 291 CG HIS A 22 0.289 -7.572 -2.799 1.00 0.00 C ATOM 292 ND1 HIS A 22 -0.653 -8.233 -2.039 1.00 0.00 N ATOM 293 CD2 HIS A 22 1.259 -8.480 -3.064 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.268 -9.483 -1.853 1.00 0.00 C ATOM 295 NE2 HIS A 22 0.889 -9.659 -2.465 1.00 0.00 N ATOM 0 H HIS A 22 -1.980 -5.749 -1.981 1.00 0.00 H new ATOM 0 HA HIS A 22 0.788 -5.477 -1.270 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.716 -6.020 -3.834 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.027 -5.850 -3.789 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.157 -8.308 -3.640 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.808 -10.234 -1.295 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.421 -10.529 -2.489 1.00 0.00 H new ATOM 304 N CYS A 23 0.350 -3.454 -3.713 1.00 0.00 N ATOM 305 CA CYS A 23 0.572 -2.095 -4.186 1.00 0.00 C ATOM 306 C CYS A 23 0.717 -2.050 -5.701 1.00 0.00 C ATOM 307 O CYS A 23 1.140 -3.021 -6.327 1.00 0.00 O ATOM 308 CB CYS A 23 1.809 -1.485 -3.533 1.00 0.00 C ATOM 309 SG CYS A 23 1.517 0.139 -2.794 1.00 0.00 S ATOM 0 H CYS A 23 0.241 -4.148 -4.452 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.303 -1.509 -3.905 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.174 -2.164 -2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.597 -1.397 -4.281 1.00 0.00 H new ATOM 0 HG CYS A 23 0.943 -0.008 -1.637 1.00 0.00 H new ATOM 314 N GLU A 24 0.376 -0.905 -6.277 1.00 0.00 N ATOM 315 CA GLU A 24 0.478 -0.710 -7.714 1.00 0.00 C ATOM 316 C GLU A 24 1.664 0.192 -8.039 1.00 0.00 C ATOM 317 O GLU A 24 1.696 0.844 -9.082 1.00 0.00 O ATOM 318 CB GLU A 24 -0.815 -0.103 -8.265 1.00 0.00 C ATOM 319 CG GLU A 24 -1.649 -1.080 -9.075 1.00 0.00 C ATOM 320 CD GLU A 24 -2.262 -0.442 -10.307 1.00 0.00 C ATOM 321 OE1 GLU A 24 -3.360 0.141 -10.190 1.00 0.00 O ATOM 322 OE2 GLU A 24 -1.643 -0.525 -11.389 1.00 0.00 O ATOM 0 H GLU A 24 0.025 -0.095 -5.767 1.00 0.00 H new ATOM 0 HA GLU A 24 0.634 -1.680 -8.186 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.414 0.271 -7.434 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.566 0.755 -8.890 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.025 -1.921 -9.378 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.443 -1.483 -8.446 1.00 0.00 H new ATOM 329 N MET A 25 2.641 0.220 -7.133 1.00 0.00 N ATOM 330 CA MET A 25 3.829 1.034 -7.317 1.00 0.00 C ATOM 331 C MET A 25 5.074 0.213 -7.016 1.00 0.00 C ATOM 332 O MET A 25 5.919 0.011 -7.888 1.00 0.00 O ATOM 333 CB MET A 25 3.778 2.268 -6.413 1.00 0.00 C ATOM 334 CG MET A 25 4.006 3.574 -7.154 1.00 0.00 C ATOM 335 SD MET A 25 2.832 3.824 -8.500 1.00 0.00 S ATOM 336 CE MET A 25 3.943 4.133 -9.860 1.00 0.00 C ATOM 0 H MET A 25 2.627 -0.315 -6.265 1.00 0.00 H new ATOM 0 HA MET A 25 3.867 1.367 -8.354 1.00 0.00 H new ATOM 0 HB2 MET A 25 2.808 2.305 -5.918 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.531 2.167 -5.631 1.00 0.00 H new ATOM 0 HG2 MET A 25 3.929 4.404 -6.451 1.00 0.00 H new ATOM 0 HG3 MET A 25 5.020 3.588 -7.554 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.366 4.307 -10.769 1.00 0.00 H new ATOM 0 HE2 MET A 25 4.550 5.012 -9.642 1.00 0.00 H new ATOM 0 HE3 MET A 25 4.593 3.269 -10.002 1.00 0.00 H new ATOM 346 N CYS A 26 5.180 -0.269 -5.780 1.00 0.00 N ATOM 347 CA CYS A 26 6.318 -1.071 -5.388 1.00 0.00 C ATOM 348 C CYS A 26 6.115 -2.534 -5.777 1.00 0.00 C ATOM 349 O CYS A 26 7.001 -3.150 -6.371 1.00 0.00 O ATOM 350 CB CYS A 26 6.553 -0.960 -3.885 1.00 0.00 C ATOM 351 SG CYS A 26 5.066 -1.086 -2.869 1.00 0.00 S ATOM 0 H CYS A 26 4.492 -0.115 -5.043 1.00 0.00 H new ATOM 0 HA CYS A 26 7.194 -0.693 -5.914 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.249 -1.742 -3.583 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.037 -0.006 -3.678 1.00 0.00 H new ATOM 0 HG CYS A 26 5.388 -0.980 -1.614 1.00 0.00 H new ATOM 356 N SER A 27 4.952 -3.084 -5.415 1.00 0.00 N ATOM 357 CA SER A 27 4.613 -4.484 -5.692 1.00 0.00 C ATOM 358 C SER A 27 4.937 -5.318 -4.470 1.00 0.00 C ATOM 359 O SER A 27 5.399 -6.455 -4.566 1.00 0.00 O ATOM 360 CB SER A 27 5.358 -5.023 -6.913 1.00 0.00 C ATOM 361 OG SER A 27 4.726 -6.182 -7.427 1.00 0.00 O ATOM 0 H SER A 27 4.220 -2.573 -4.922 1.00 0.00 H new ATOM 0 HA SER A 27 3.548 -4.542 -5.917 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.399 -4.255 -7.685 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.387 -5.257 -6.641 1.00 0.00 H new ATOM 0 HG SER A 27 4.641 -6.851 -6.716 1.00 0.00 H new ATOM 367 N LEU A 28 4.704 -4.712 -3.317 1.00 0.00 N ATOM 368 CA LEU A 28 4.971 -5.328 -2.041 1.00 0.00 C ATOM 369 C LEU A 28 3.684 -5.459 -1.238 1.00 0.00 C ATOM 370 O LEU A 28 2.652 -4.919 -1.624 1.00 0.00 O ATOM 371 CB LEU A 28 5.974 -4.463 -1.294 1.00 0.00 C ATOM 372 CG LEU A 28 7.439 -4.888 -1.422 1.00 0.00 C ATOM 373 CD1 LEU A 28 8.345 -3.869 -0.752 1.00 0.00 C ATOM 374 CD2 LEU A 28 7.656 -6.271 -0.830 1.00 0.00 C ATOM 0 H LEU A 28 4.320 -3.769 -3.247 1.00 0.00 H new ATOM 0 HA LEU A 28 5.379 -6.328 -2.188 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.879 -3.438 -1.651 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.707 -4.458 -0.237 1.00 0.00 H new ATOM 0 HG LEU A 28 7.692 -4.933 -2.481 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.384 -4.185 -0.851 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.214 -2.897 -1.228 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.088 -3.793 0.305 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.705 -6.550 -0.933 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.385 -6.261 0.226 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.034 -6.994 -1.358 1.00 0.00 H new ATOM 386 N PRO A 29 3.733 -6.175 -0.106 1.00 0.00 N ATOM 387 CA PRO A 29 2.568 -6.379 0.757 1.00 0.00 C ATOM 388 C PRO A 29 2.268 -5.165 1.632 1.00 0.00 C ATOM 389 O PRO A 29 3.117 -4.292 1.812 1.00 0.00 O ATOM 390 CB PRO A 29 2.986 -7.569 1.618 1.00 0.00 C ATOM 391 CG PRO A 29 4.471 -7.467 1.709 1.00 0.00 C ATOM 392 CD PRO A 29 4.936 -6.838 0.419 1.00 0.00 C ATOM 0 HA PRO A 29 1.655 -6.542 0.184 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.525 -7.525 2.605 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.681 -8.512 1.165 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.767 -6.861 2.565 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.920 -8.451 1.845 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.742 -6.125 0.590 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.315 -7.587 -0.277 1.00 0.00 H new ATOM 400 N ARG A 30 1.054 -5.121 2.177 1.00 0.00 N ATOM 401 CA ARG A 30 0.639 -4.021 3.039 1.00 0.00 C ATOM 402 C ARG A 30 1.346 -4.075 4.383 1.00 0.00 C ATOM 403 O ARG A 30 1.255 -3.148 5.188 1.00 0.00 O ATOM 404 CB ARG A 30 -0.876 -4.055 3.239 1.00 0.00 C ATOM 405 CG ARG A 30 -1.541 -2.696 3.102 1.00 0.00 C ATOM 406 CD ARG A 30 -3.054 -2.806 3.179 1.00 0.00 C ATOM 407 NE ARG A 30 -3.563 -2.448 4.502 1.00 0.00 N ATOM 408 CZ ARG A 30 -4.799 -2.712 4.917 1.00 0.00 C ATOM 409 NH1 ARG A 30 -5.656 -3.337 4.119 1.00 0.00 N ATOM 410 NH2 ARG A 30 -5.180 -2.352 6.136 1.00 0.00 N ATOM 0 H ARG A 30 0.341 -5.836 2.035 1.00 0.00 H new ATOM 0 HA ARG A 30 0.916 -3.087 2.551 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.314 -4.739 2.512 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.094 -4.458 4.228 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.183 -2.033 3.890 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.256 -2.244 2.152 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.503 -2.155 2.429 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.356 -3.825 2.938 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.933 -1.968 5.145 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.368 -3.618 3.182 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.602 -3.537 4.443 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.525 -1.873 6.754 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.128 -2.554 6.455 1.00 0.00 H new ATOM 424 N THR A 31 2.045 -5.170 4.619 1.00 0.00 N ATOM 425 CA THR A 31 2.768 -5.361 5.865 1.00 0.00 C ATOM 426 C THR A 31 4.047 -6.161 5.632 1.00 0.00 C ATOM 427 O THR A 31 4.855 -6.338 6.543 1.00 0.00 O ATOM 428 CB THR A 31 1.869 -6.072 6.879 1.00 0.00 C ATOM 429 OG1 THR A 31 0.824 -5.217 7.306 1.00 0.00 O ATOM 430 CG2 THR A 31 2.603 -6.549 8.116 1.00 0.00 C ATOM 0 H THR A 31 2.128 -5.945 3.961 1.00 0.00 H new ATOM 0 HA THR A 31 3.049 -4.385 6.261 1.00 0.00 H new ATOM 0 HB THR A 31 1.483 -6.944 6.352 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.259 -5.689 7.952 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.901 -7.043 8.788 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.384 -7.252 7.827 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.052 -5.696 8.624 1.00 0.00 H new