USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=10 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 170:sc= 0.16 USER MOD Set 1.2: A 12 CYS SG : rot -51:sc= -1.27 USER MOD Set 1.3: A 16 ASN : amide:sc= -3.7 K(o=-4.5,f=-15!) USER MOD Set 1.4: A 20 THR OG1 : rot 106:sc= -0.251 USER MOD Set 1.5: A 23 CYS SG : rot 80:sc= 0.964 USER MOD Set 1.6: A 26 CYS SG : rot 180:sc= -0.389 USER MOD Single : A 6 MET CE :methyl 166:sc= -2.42 (180deg=-3.08) USER MOD Single : A 10 GLN : amide:sc= -0.885 K(o=-0.89,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.215 X(o=-0.21,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= -2.12! C(o=-2.1!,f=-2.7!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 25 MET CE :methyl 178:sc= 0 (180deg=-0.00427) USER MOD Single : A 27 SER OG : rot -55:sc= 0.0381 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N ALA A 5 -11.782 1.827 2.757 1.00 0.00 N ATOM 47 CA ALA A 5 -10.773 2.817 3.115 1.00 0.00 C ATOM 48 C ALA A 5 -9.413 2.449 2.533 1.00 0.00 C ATOM 49 O ALA A 5 -8.885 1.369 2.796 1.00 0.00 O ATOM 50 CB ALA A 5 -10.681 2.955 4.626 1.00 0.00 C ATOM 0 HA ALA A 5 -11.074 3.775 2.691 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.924 3.697 4.878 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.646 3.272 5.022 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.407 1.995 5.063 1.00 0.00 H new ATOM 56 N MET A 6 -8.848 3.357 1.743 1.00 0.00 N ATOM 57 CA MET A 6 -7.550 3.131 1.127 1.00 0.00 C ATOM 58 C MET A 6 -6.437 3.235 2.160 1.00 0.00 C ATOM 59 O MET A 6 -6.689 3.518 3.332 1.00 0.00 O ATOM 60 CB MET A 6 -7.317 4.153 0.016 1.00 0.00 C ATOM 61 CG MET A 6 -8.127 3.883 -1.243 1.00 0.00 C ATOM 62 SD MET A 6 -9.515 5.019 -1.434 1.00 0.00 S ATOM 63 CE MET A 6 -8.658 6.588 -1.535 1.00 0.00 C ATOM 0 H MET A 6 -9.271 4.257 1.516 1.00 0.00 H new ATOM 0 HA MET A 6 -7.540 2.126 0.705 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.564 5.146 0.390 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.257 4.163 -0.240 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.476 3.962 -2.113 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.501 2.860 -1.217 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.343 7.354 -1.899 1.00 0.00 H new ATOM 0 HE2 MET A 6 -8.293 6.868 -0.547 1.00 0.00 H new ATOM 0 HE3 MET A 6 -7.815 6.499 -2.221 1.00 0.00 H new ATOM 73 N TRP A 7 -5.203 3.015 1.720 1.00 0.00 N ATOM 74 CA TRP A 7 -4.056 3.099 2.616 1.00 0.00 C ATOM 75 C TRP A 7 -2.875 3.789 1.951 1.00 0.00 C ATOM 76 O TRP A 7 -2.800 3.887 0.726 1.00 0.00 O ATOM 77 CB TRP A 7 -3.636 1.714 3.120 1.00 0.00 C ATOM 78 CG TRP A 7 -3.369 0.703 2.039 1.00 0.00 C ATOM 79 CD1 TRP A 7 -4.294 -0.033 1.348 1.00 0.00 C ATOM 80 CD2 TRP A 7 -2.086 0.299 1.542 1.00 0.00 C ATOM 81 NE1 TRP A 7 -3.661 -0.866 0.452 1.00 0.00 N ATOM 82 CE2 TRP A 7 -2.308 -0.679 0.554 1.00 0.00 C ATOM 83 CE3 TRP A 7 -0.769 0.673 1.834 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -1.265 -1.289 -0.139 1.00 0.00 C ATOM 85 CZ3 TRP A 7 0.266 0.068 1.142 1.00 0.00 C ATOM 86 CH2 TRP A 7 0.013 -0.904 0.166 1.00 0.00 C ATOM 0 H TRP A 7 -4.972 2.779 0.755 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.368 3.699 3.471 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.737 1.821 3.728 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.418 1.328 3.773 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.363 0.030 1.485 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.124 -1.516 -0.183 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.564 1.421 2.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.458 -2.040 -0.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.286 0.350 1.358 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.842 -1.359 -0.356 1.00 0.00 H new ATOM 97 N ALA A 8 -1.953 4.261 2.778 1.00 0.00 N ATOM 98 CA ALA A 8 -0.758 4.943 2.295 1.00 0.00 C ATOM 99 C ALA A 8 0.472 4.068 2.499 1.00 0.00 C ATOM 100 O ALA A 8 0.833 3.742 3.630 1.00 0.00 O ATOM 101 CB ALA A 8 -0.586 6.279 3.002 1.00 0.00 C ATOM 0 H ALA A 8 -2.010 4.184 3.794 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.874 5.131 1.228 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.310 6.775 2.630 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.455 6.908 2.809 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.490 6.113 4.075 1.00 0.00 H new ATOM 107 N CYS A 9 1.105 3.684 1.400 1.00 0.00 N ATOM 108 CA CYS A 9 2.286 2.836 1.455 1.00 0.00 C ATOM 109 C CYS A 9 3.456 3.557 2.107 1.00 0.00 C ATOM 110 O CYS A 9 3.469 4.784 2.205 1.00 0.00 O ATOM 111 CB CYS A 9 2.673 2.380 0.052 1.00 0.00 C ATOM 112 SG CYS A 9 3.814 0.975 0.021 1.00 0.00 S ATOM 0 H CYS A 9 0.819 3.947 0.457 1.00 0.00 H new ATOM 0 HA CYS A 9 2.043 1.965 2.063 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.768 2.112 -0.494 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.129 3.216 -0.478 1.00 0.00 H new ATOM 0 HG CYS A 9 3.909 0.520 -1.193 1.00 0.00 H new ATOM 117 N GLN A 10 4.445 2.785 2.543 1.00 0.00 N ATOM 118 CA GLN A 10 5.626 3.347 3.177 1.00 0.00 C ATOM 119 C GLN A 10 6.882 2.993 2.386 1.00 0.00 C ATOM 120 O GLN A 10 7.955 2.803 2.958 1.00 0.00 O ATOM 121 CB GLN A 10 5.754 2.841 4.617 1.00 0.00 C ATOM 122 CG GLN A 10 4.429 2.766 5.359 1.00 0.00 C ATOM 123 CD GLN A 10 3.916 1.345 5.491 1.00 0.00 C ATOM 124 OE1 GLN A 10 4.224 0.649 6.460 1.00 0.00 O ATOM 125 NE2 GLN A 10 3.129 0.906 4.516 1.00 0.00 N ATOM 0 H GLN A 10 4.450 1.768 2.468 1.00 0.00 H new ATOM 0 HA GLN A 10 5.518 4.432 3.193 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.210 1.851 4.606 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.430 3.497 5.165 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.547 3.200 6.352 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.688 3.369 4.834 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.900 1.517 3.732 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.754 -0.042 4.551 1.00 0.00 H new ATOM 134 N HIS A 11 6.743 2.916 1.065 1.00 0.00 N ATOM 135 CA HIS A 11 7.863 2.597 0.191 1.00 0.00 C ATOM 136 C HIS A 11 7.821 3.494 -1.034 1.00 0.00 C ATOM 137 O HIS A 11 8.748 4.261 -1.292 1.00 0.00 O ATOM 138 CB HIS A 11 7.816 1.126 -0.229 1.00 0.00 C ATOM 139 CG HIS A 11 9.104 0.623 -0.791 1.00 0.00 C ATOM 140 ND1 HIS A 11 10.195 0.322 -0.009 1.00 0.00 N ATOM 141 CD2 HIS A 11 9.476 0.367 -2.068 1.00 0.00 C ATOM 142 CE1 HIS A 11 11.187 -0.098 -0.778 1.00 0.00 C ATOM 143 NE2 HIS A 11 10.778 -0.081 -2.032 1.00 0.00 N ATOM 0 H HIS A 11 5.861 3.071 0.577 1.00 0.00 H new ATOM 0 HA HIS A 11 8.794 2.767 0.732 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.544 0.519 0.635 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.029 0.994 -0.972 1.00 0.00 H new ATOM 0 HD2 HIS A 11 8.865 0.491 -2.950 1.00 0.00 H new ATOM 0 HE1 HIS A 11 12.165 -0.403 -0.437 1.00 0.00 H new ATOM 0 HE2 HIS A 11 11.334 -0.355 -2.842 1.00 0.00 H new ATOM 152 N CYS A 12 6.718 3.413 -1.767 1.00 0.00 N ATOM 153 CA CYS A 12 6.521 4.232 -2.940 1.00 0.00 C ATOM 154 C CYS A 12 5.946 5.579 -2.526 1.00 0.00 C ATOM 155 O CYS A 12 6.255 6.610 -3.119 1.00 0.00 O ATOM 156 CB CYS A 12 5.575 3.533 -3.910 1.00 0.00 C ATOM 157 SG CYS A 12 4.050 2.916 -3.165 1.00 0.00 S ATOM 0 H CYS A 12 5.944 2.781 -1.561 1.00 0.00 H new ATOM 0 HA CYS A 12 7.478 4.388 -3.438 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.317 4.228 -4.709 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.102 2.698 -4.371 1.00 0.00 H new ATOM 0 HG CYS A 12 4.337 2.194 -2.123 1.00 0.00 H new ATOM 162 N THR A 13 5.115 5.542 -1.484 1.00 0.00 N ATOM 163 CA THR A 13 4.473 6.737 -0.924 1.00 0.00 C ATOM 164 C THR A 13 3.236 7.143 -1.722 1.00 0.00 C ATOM 165 O THR A 13 2.954 8.329 -1.897 1.00 0.00 O ATOM 166 CB THR A 13 5.476 7.901 -0.810 1.00 0.00 C ATOM 167 OG1 THR A 13 5.182 8.695 0.326 1.00 0.00 O ATOM 168 CG2 THR A 13 5.517 8.831 -2.010 1.00 0.00 C ATOM 0 H THR A 13 4.866 4.679 -1.001 1.00 0.00 H new ATOM 0 HA THR A 13 4.136 6.486 0.082 1.00 0.00 H new ATOM 0 HB THR A 13 6.448 7.413 -0.737 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.827 9.430 0.387 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.252 9.617 -1.836 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.795 8.265 -2.899 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.534 9.279 -2.157 1.00 0.00 H new ATOM 176 N PHE A 14 2.491 6.150 -2.185 1.00 0.00 N ATOM 177 CA PHE A 14 1.279 6.395 -2.944 1.00 0.00 C ATOM 178 C PHE A 14 0.080 5.782 -2.239 1.00 0.00 C ATOM 179 O PHE A 14 0.228 4.961 -1.334 1.00 0.00 O ATOM 180 CB PHE A 14 1.412 5.815 -4.350 1.00 0.00 C ATOM 181 CG PHE A 14 0.231 6.086 -5.237 1.00 0.00 C ATOM 182 CD1 PHE A 14 -0.106 7.384 -5.586 1.00 0.00 C ATOM 183 CD2 PHE A 14 -0.541 5.044 -5.723 1.00 0.00 C ATOM 184 CE1 PHE A 14 -1.191 7.637 -6.404 1.00 0.00 C ATOM 185 CE2 PHE A 14 -1.627 5.289 -6.540 1.00 0.00 C ATOM 186 CZ PHE A 14 -1.954 6.588 -6.881 1.00 0.00 C ATOM 0 H PHE A 14 2.708 5.163 -2.046 1.00 0.00 H new ATOM 0 HA PHE A 14 1.128 7.472 -3.019 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.307 6.226 -4.818 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.557 4.737 -4.275 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.486 8.207 -5.215 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.291 4.027 -5.460 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.442 8.653 -6.670 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.220 4.467 -6.912 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.804 6.783 -7.519 1.00 0.00 H new ATOM 196 N MET A 15 -1.106 6.180 -2.667 1.00 0.00 N ATOM 197 CA MET A 15 -2.338 5.664 -2.085 1.00 0.00 C ATOM 198 C MET A 15 -2.722 4.362 -2.758 1.00 0.00 C ATOM 199 O MET A 15 -2.380 4.122 -3.915 1.00 0.00 O ATOM 200 CB MET A 15 -3.469 6.686 -2.216 1.00 0.00 C ATOM 201 CG MET A 15 -4.408 6.710 -1.022 1.00 0.00 C ATOM 202 SD MET A 15 -5.766 7.878 -1.230 1.00 0.00 S ATOM 203 CE MET A 15 -5.104 9.317 -0.392 1.00 0.00 C ATOM 0 H MET A 15 -1.244 6.859 -3.416 1.00 0.00 H new ATOM 0 HA MET A 15 -2.170 5.478 -1.024 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.037 7.678 -2.348 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.044 6.466 -3.116 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.814 5.711 -0.864 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.844 6.970 -0.126 1.00 0.00 H new ATOM 0 HE1 MET A 15 -5.830 10.129 -0.434 1.00 0.00 H new ATOM 0 HE2 MET A 15 -4.898 9.069 0.649 1.00 0.00 H new ATOM 0 HE3 MET A 15 -4.181 9.630 -0.880 1.00 0.00 H new ATOM 213 N ASN A 16 -3.399 3.508 -2.012 1.00 0.00 N ATOM 214 CA ASN A 16 -3.788 2.212 -2.521 1.00 0.00 C ATOM 215 C ASN A 16 -5.201 1.834 -2.082 1.00 0.00 C ATOM 216 O ASN A 16 -5.669 2.262 -1.030 1.00 0.00 O ATOM 217 CB ASN A 16 -2.786 1.190 -2.015 1.00 0.00 C ATOM 218 CG ASN A 16 -2.499 0.101 -3.021 1.00 0.00 C ATOM 219 OD1 ASN A 16 -3.005 -1.011 -2.912 1.00 0.00 O ATOM 220 ND2 ASN A 16 -1.674 0.419 -4.010 1.00 0.00 N ATOM 0 H ASN A 16 -3.689 3.692 -1.052 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.792 2.239 -3.611 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.855 1.697 -1.760 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.166 0.740 -1.098 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.437 -0.274 -4.720 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.276 1.357 -4.061 1.00 0.00 H new ATOM 227 N GLN A 17 -5.873 1.027 -2.897 1.00 0.00 N ATOM 228 CA GLN A 17 -7.233 0.591 -2.597 1.00 0.00 C ATOM 229 C GLN A 17 -7.274 -0.284 -1.343 1.00 0.00 C ATOM 230 O GLN A 17 -6.246 -0.797 -0.900 1.00 0.00 O ATOM 231 CB GLN A 17 -7.813 -0.169 -3.782 1.00 0.00 C ATOM 232 CG GLN A 17 -8.509 0.722 -4.799 1.00 0.00 C ATOM 233 CD GLN A 17 -9.869 1.196 -4.327 1.00 0.00 C ATOM 234 OE1 GLN A 17 -10.816 0.414 -4.238 1.00 0.00 O ATOM 235 NE2 GLN A 17 -9.973 2.484 -4.022 1.00 0.00 N ATOM 0 H GLN A 17 -5.497 0.661 -3.772 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.836 1.479 -2.408 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.012 -0.715 -4.279 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.523 -0.910 -3.415 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -7.880 1.587 -5.009 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.624 0.177 -5.736 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.162 3.096 -4.111 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -10.864 2.861 -3.699 1.00 0.00 H new ATOM 244 N PRO A 18 -8.470 -0.459 -0.749 1.00 0.00 N ATOM 245 CA PRO A 18 -8.646 -1.268 0.464 1.00 0.00 C ATOM 246 C PRO A 18 -8.533 -2.770 0.203 1.00 0.00 C ATOM 247 O PRO A 18 -8.507 -3.567 1.140 1.00 0.00 O ATOM 248 CB PRO A 18 -10.063 -0.916 0.918 1.00 0.00 C ATOM 249 CG PRO A 18 -10.773 -0.532 -0.331 1.00 0.00 C ATOM 250 CD PRO A 18 -9.744 0.126 -1.211 1.00 0.00 C ATOM 0 HA PRO A 18 -7.873 -1.055 1.202 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.546 -1.764 1.404 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -10.057 -0.098 1.638 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.202 -1.407 -0.820 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.596 0.150 -0.117 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.924 -0.085 -2.265 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.753 1.210 -1.097 1.00 0.00 H new ATOM 258 N GLY A 19 -8.467 -3.152 -1.069 1.00 0.00 N ATOM 259 CA GLY A 19 -8.356 -4.558 -1.415 1.00 0.00 C ATOM 260 C GLY A 19 -6.992 -4.908 -1.974 1.00 0.00 C ATOM 261 O GLY A 19 -6.641 -6.082 -2.091 1.00 0.00 O ATOM 0 H GLY A 19 -8.488 -2.514 -1.865 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.549 -5.164 -0.530 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.122 -4.811 -2.148 1.00 0.00 H new ATOM 265 N THR A 20 -6.223 -3.882 -2.320 1.00 0.00 N ATOM 266 CA THR A 20 -4.891 -4.068 -2.872 1.00 0.00 C ATOM 267 C THR A 20 -3.835 -4.012 -1.779 1.00 0.00 C ATOM 268 O THR A 20 -2.946 -3.164 -1.812 1.00 0.00 O ATOM 269 CB THR A 20 -4.607 -2.991 -3.912 1.00 0.00 C ATOM 270 OG1 THR A 20 -5.197 -1.761 -3.531 1.00 0.00 O ATOM 271 CG2 THR A 20 -5.125 -3.336 -5.285 1.00 0.00 C ATOM 0 H THR A 20 -6.504 -2.906 -2.226 1.00 0.00 H new ATOM 0 HA THR A 20 -4.851 -5.051 -3.341 1.00 0.00 H new ATOM 0 HB THR A 20 -3.521 -2.914 -3.959 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.500 -1.145 -3.223 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.889 -2.527 -5.977 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.655 -4.257 -5.630 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.205 -3.474 -5.242 1.00 0.00 H new ATOM 279 N GLY A 21 -3.930 -4.918 -0.812 1.00 0.00 N ATOM 280 CA GLY A 21 -2.964 -4.942 0.271 1.00 0.00 C ATOM 281 C GLY A 21 -1.543 -4.803 -0.231 1.00 0.00 C ATOM 282 O GLY A 21 -0.684 -4.247 0.454 1.00 0.00 O ATOM 0 H GLY A 21 -4.655 -5.633 -0.758 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.182 -4.134 0.969 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.063 -5.876 0.824 1.00 0.00 H new ATOM 286 N HIS A 22 -1.297 -5.291 -1.442 1.00 0.00 N ATOM 287 CA HIS A 22 0.024 -5.194 -2.035 1.00 0.00 C ATOM 288 C HIS A 22 0.292 -3.745 -2.439 1.00 0.00 C ATOM 289 O HIS A 22 0.428 -2.887 -1.576 1.00 0.00 O ATOM 290 CB HIS A 22 0.149 -6.143 -3.231 1.00 0.00 C ATOM 291 CG HIS A 22 0.278 -7.583 -2.842 1.00 0.00 C ATOM 292 ND1 HIS A 22 -0.709 -8.274 -2.171 1.00 0.00 N ATOM 293 CD2 HIS A 22 1.288 -8.466 -3.034 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.312 -9.517 -1.966 1.00 0.00 C ATOM 295 NE2 HIS A 22 0.895 -9.659 -2.480 1.00 0.00 N ATOM 0 H HIS A 22 -1.993 -5.754 -2.026 1.00 0.00 H new ATOM 0 HA HIS A 22 0.774 -5.495 -1.304 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.726 -6.025 -3.871 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.018 -5.856 -3.823 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.227 -8.268 -3.530 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.879 -10.286 -1.463 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.447 -10.517 -2.468 1.00 0.00 H new ATOM 304 N CYS A 23 0.351 -3.461 -3.737 1.00 0.00 N ATOM 305 CA CYS A 23 0.579 -2.099 -4.202 1.00 0.00 C ATOM 306 C CYS A 23 0.729 -2.046 -5.716 1.00 0.00 C ATOM 307 O CYS A 23 1.124 -3.024 -6.350 1.00 0.00 O ATOM 308 CB CYS A 23 1.816 -1.497 -3.540 1.00 0.00 C ATOM 309 SG CYS A 23 1.532 0.132 -2.810 1.00 0.00 S ATOM 0 H CYS A 23 0.245 -4.152 -4.480 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.295 -1.512 -3.921 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.168 -2.176 -2.764 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.612 -1.419 -4.281 1.00 0.00 H new ATOM 0 HG CYS A 23 0.953 -0.005 -1.654 1.00 0.00 H new ATOM 314 N GLU A 24 0.427 -0.885 -6.283 1.00 0.00 N ATOM 315 CA GLU A 24 0.538 -0.680 -7.718 1.00 0.00 C ATOM 316 C GLU A 24 1.732 0.215 -8.029 1.00 0.00 C ATOM 317 O GLU A 24 1.777 0.873 -9.070 1.00 0.00 O ATOM 318 CB GLU A 24 -0.746 -0.059 -8.271 1.00 0.00 C ATOM 319 CG GLU A 24 -1.584 -1.025 -9.093 1.00 0.00 C ATOM 320 CD GLU A 24 -1.297 -0.925 -10.579 1.00 0.00 C ATOM 321 OE1 GLU A 24 -0.178 -1.293 -10.994 1.00 0.00 O ATOM 322 OE2 GLU A 24 -2.192 -0.480 -11.328 1.00 0.00 O ATOM 0 H GLU A 24 0.102 -0.068 -5.766 1.00 0.00 H new ATOM 0 HA GLU A 24 0.688 -1.648 -8.197 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.346 0.314 -7.441 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.487 0.801 -8.889 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.392 -2.044 -8.757 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.641 -0.825 -8.916 1.00 0.00 H new ATOM 329 N MET A 25 2.703 0.233 -7.116 1.00 0.00 N ATOM 330 CA MET A 25 3.898 1.041 -7.286 1.00 0.00 C ATOM 331 C MET A 25 5.135 0.209 -6.980 1.00 0.00 C ATOM 332 O MET A 25 5.993 0.019 -7.842 1.00 0.00 O ATOM 333 CB MET A 25 3.848 2.268 -6.377 1.00 0.00 C ATOM 334 CG MET A 25 3.319 3.515 -7.067 1.00 0.00 C ATOM 335 SD MET A 25 4.633 4.541 -7.753 1.00 0.00 S ATOM 336 CE MET A 25 4.432 4.219 -9.496 1.00 0.00 C ATOM 0 H MET A 25 2.680 -0.306 -6.251 1.00 0.00 H new ATOM 0 HA MET A 25 3.946 1.381 -8.321 1.00 0.00 H new ATOM 0 HB2 MET A 25 3.219 2.046 -5.515 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.850 2.470 -5.998 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.638 3.222 -7.866 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.740 4.102 -6.354 1.00 0.00 H new ATOM 0 HE1 MET A 25 5.152 4.811 -10.061 1.00 0.00 H new ATOM 0 HE2 MET A 25 4.600 3.160 -9.692 1.00 0.00 H new ATOM 0 HE3 MET A 25 3.421 4.489 -9.802 1.00 0.00 H new ATOM 346 N CYS A 26 5.220 -0.296 -5.752 1.00 0.00 N ATOM 347 CA CYS A 26 6.348 -1.112 -5.358 1.00 0.00 C ATOM 348 C CYS A 26 6.132 -2.571 -5.758 1.00 0.00 C ATOM 349 O CYS A 26 7.013 -3.190 -6.356 1.00 0.00 O ATOM 350 CB CYS A 26 6.573 -1.012 -3.852 1.00 0.00 C ATOM 351 SG CYS A 26 5.076 -1.121 -2.847 1.00 0.00 S ATOM 0 H CYS A 26 4.522 -0.152 -5.022 1.00 0.00 H new ATOM 0 HA CYS A 26 7.232 -0.740 -5.876 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.255 -1.806 -3.548 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.069 -0.066 -3.636 1.00 0.00 H new ATOM 0 HG CYS A 26 5.390 -1.026 -1.589 1.00 0.00 H new ATOM 356 N SER A 27 4.963 -3.113 -5.401 1.00 0.00 N ATOM 357 CA SER A 27 4.608 -4.506 -5.690 1.00 0.00 C ATOM 358 C SER A 27 4.904 -5.350 -4.467 1.00 0.00 C ATOM 359 O SER A 27 5.339 -6.498 -4.563 1.00 0.00 O ATOM 360 CB SER A 27 5.362 -5.050 -6.903 1.00 0.00 C ATOM 361 OG SER A 27 4.727 -6.205 -7.425 1.00 0.00 O ATOM 0 H SER A 27 4.236 -2.598 -4.904 1.00 0.00 H new ATOM 0 HA SER A 27 3.546 -4.548 -5.930 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.417 -4.282 -7.675 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.386 -5.292 -6.620 1.00 0.00 H new ATOM 0 HG SER A 27 4.624 -6.871 -6.714 1.00 0.00 H new ATOM 367 N LEU A 28 4.679 -4.742 -3.313 1.00 0.00 N ATOM 368 CA LEU A 28 4.923 -5.369 -2.040 1.00 0.00 C ATOM 369 C LEU A 28 3.639 -5.428 -1.222 1.00 0.00 C ATOM 370 O LEU A 28 2.638 -4.825 -1.593 1.00 0.00 O ATOM 371 CB LEU A 28 5.977 -4.557 -1.305 1.00 0.00 C ATOM 372 CG LEU A 28 7.414 -5.056 -1.454 1.00 0.00 C ATOM 373 CD1 LEU A 28 8.387 -4.078 -0.811 1.00 0.00 C ATOM 374 CD2 LEU A 28 7.576 -6.442 -0.851 1.00 0.00 C ATOM 0 H LEU A 28 4.318 -3.791 -3.242 1.00 0.00 H new ATOM 0 HA LEU A 28 5.273 -6.390 -2.190 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.930 -3.527 -1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.724 -4.541 -0.245 1.00 0.00 H new ATOM 0 HG LEU A 28 7.640 -5.122 -2.518 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.405 -4.449 -0.926 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.298 -3.105 -1.295 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.155 -3.978 0.249 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.608 -6.773 -0.971 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.326 -6.409 0.210 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.910 -7.140 -1.359 1.00 0.00 H new ATOM 386 N PRO A 29 3.660 -6.150 -0.094 1.00 0.00 N ATOM 387 CA PRO A 29 2.496 -6.289 0.783 1.00 0.00 C ATOM 388 C PRO A 29 2.287 -5.070 1.674 1.00 0.00 C ATOM 389 O PRO A 29 3.199 -4.267 1.869 1.00 0.00 O ATOM 390 CB PRO A 29 2.849 -7.514 1.623 1.00 0.00 C ATOM 391 CG PRO A 29 4.338 -7.504 1.699 1.00 0.00 C ATOM 392 CD PRO A 29 4.827 -6.886 0.413 1.00 0.00 C ATOM 0 HA PRO A 29 1.566 -6.386 0.223 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.401 -7.456 2.615 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.482 -8.430 1.161 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.679 -6.929 2.560 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.727 -8.515 1.816 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.674 -6.222 0.586 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.158 -7.646 -0.295 1.00 0.00 H new ATOM 400 N ARG A 30 1.079 -4.940 2.219 1.00 0.00 N ATOM 401 CA ARG A 30 0.748 -3.824 3.096 1.00 0.00 C ATOM 402 C ARG A 30 1.451 -3.951 4.438 1.00 0.00 C ATOM 403 O ARG A 30 1.436 -3.028 5.252 1.00 0.00 O ATOM 404 CB ARG A 30 -0.764 -3.748 3.301 1.00 0.00 C ATOM 405 CG ARG A 30 -1.323 -2.338 3.204 1.00 0.00 C ATOM 406 CD ARG A 30 -2.843 -2.334 3.256 1.00 0.00 C ATOM 407 NE ARG A 30 -3.358 -3.218 4.301 1.00 0.00 N ATOM 408 CZ ARG A 30 -4.608 -3.673 4.338 1.00 0.00 C ATOM 409 NH1 ARG A 30 -5.474 -3.331 3.391 1.00 0.00 N ATOM 410 NH2 ARG A 30 -4.994 -4.472 5.323 1.00 0.00 N ATOM 0 H ARG A 30 0.313 -5.596 2.067 1.00 0.00 H new ATOM 0 HA ARG A 30 1.093 -2.906 2.619 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.255 -4.376 2.557 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.010 -4.161 4.279 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.929 -1.733 4.020 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.989 -1.877 2.275 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.197 -1.318 3.433 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.240 -2.646 2.290 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.721 -3.503 5.045 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.182 -2.717 2.631 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.431 -3.682 3.424 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.333 -4.738 6.053 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.952 -4.821 5.351 1.00 0.00 H new ATOM 424 N THR A 31 2.060 -5.100 4.659 1.00 0.00 N ATOM 425 CA THR A 31 2.767 -5.363 5.900 1.00 0.00 C ATOM 426 C THR A 31 3.978 -6.261 5.654 1.00 0.00 C ATOM 427 O THR A 31 3.895 -7.244 4.918 1.00 0.00 O ATOM 428 CB THR A 31 1.816 -6.012 6.908 1.00 0.00 C ATOM 429 OG1 THR A 31 0.848 -5.079 7.353 1.00 0.00 O ATOM 430 CG2 THR A 31 2.513 -6.567 8.134 1.00 0.00 C ATOM 0 H THR A 31 2.080 -5.871 3.992 1.00 0.00 H new ATOM 0 HA THR A 31 3.126 -4.417 6.306 1.00 0.00 H new ATOM 0 HB THR A 31 1.356 -6.841 6.371 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.248 -5.512 7.995 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.775 -7.011 8.802 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.232 -7.328 7.831 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.034 -5.762 8.652 1.00 0.00 H new