USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 196 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 Single : A 3 GLN : amide:sc= -0.944 K(o=-0.94,f=-4.5!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 159:sc= -0.134 (180deg=-0.697) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0119 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 166:sc= -0.0385 (180deg=-0.246) USER MOD Single : A 19 MET CE :methyl -151:sc= 0 (180deg=-0.388) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -8.599 4.767 0.151 1.00 0.00 N ATOM 23 CA CYS A 2 -7.312 4.578 -0.414 1.00 0.00 C ATOM 24 C CYS A 2 -6.223 4.810 0.577 1.00 0.00 C ATOM 25 O CYS A 2 -6.309 5.693 1.435 1.00 0.00 O ATOM 26 CB CYS A 2 -7.109 5.397 -1.659 1.00 0.00 C ATOM 27 SG CYS A 2 -7.809 4.637 -3.147 1.00 0.00 S ATOM 0 HA CYS A 2 -7.259 3.530 -0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.560 6.379 -1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.041 5.556 -1.810 1.00 0.00 H new ATOM 32 N GLN A 3 -5.189 4.053 0.414 1.00 0.00 N ATOM 33 CA GLN A 3 -4.084 4.032 1.302 1.00 0.00 C ATOM 34 C GLN A 3 -3.128 5.120 0.905 1.00 0.00 C ATOM 35 O GLN A 3 -2.461 5.023 -0.131 1.00 0.00 O ATOM 36 CB GLN A 3 -3.369 2.648 1.242 1.00 0.00 C ATOM 37 CG GLN A 3 -4.091 1.536 1.994 1.00 0.00 C ATOM 38 CD GLN A 3 -5.495 1.335 1.543 1.00 0.00 C ATOM 39 OE1 GLN A 3 -5.821 1.442 0.358 1.00 0.00 O ATOM 40 NE2 GLN A 3 -6.344 1.180 2.478 1.00 0.00 N ATOM 0 H GLN A 3 -5.091 3.410 -0.372 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.431 4.195 2.322 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.260 2.353 0.198 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.364 2.753 1.650 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.539 0.604 1.868 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.088 1.766 3.059 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -6.029 1.096 3.444 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.340 1.140 2.261 1.00 0.00 H new ATOM 49 N LYS A 4 -3.126 6.188 1.659 1.00 0.00 N ATOM 50 CA LYS A 4 -2.277 7.303 1.362 1.00 0.00 C ATOM 51 C LYS A 4 -1.077 7.260 2.242 1.00 0.00 C ATOM 52 O LYS A 4 -1.174 7.540 3.437 1.00 0.00 O ATOM 53 CB LYS A 4 -3.004 8.599 1.603 1.00 0.00 C ATOM 54 CG LYS A 4 -4.204 8.835 0.724 1.00 0.00 C ATOM 55 CD LYS A 4 -4.723 10.222 0.946 1.00 0.00 C ATOM 56 CE LYS A 4 -5.314 10.398 2.341 1.00 0.00 C ATOM 57 NZ LYS A 4 -5.698 11.799 2.605 1.00 0.00 N ATOM 0 H LYS A 4 -3.708 6.306 2.488 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.982 7.244 0.314 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.325 8.629 2.644 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.303 9.422 1.462 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.933 8.700 -0.323 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.981 8.105 0.948 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.914 10.938 0.803 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.484 10.447 0.199 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.188 9.756 2.448 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.587 10.074 3.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.095 11.875 3.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.859 12.409 2.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.410 12.101 1.910 1.00 0.00 H new ATOM 71 N TRP A 5 0.052 7.006 1.638 1.00 0.00 N ATOM 72 CA TRP A 5 1.299 6.807 2.366 1.00 0.00 C ATOM 73 C TRP A 5 1.058 5.670 3.395 1.00 0.00 C ATOM 74 O TRP A 5 0.329 4.718 3.078 1.00 0.00 O ATOM 75 CB TRP A 5 1.751 8.145 3.007 1.00 0.00 C ATOM 76 CG TRP A 5 3.169 8.187 3.530 1.00 0.00 C ATOM 77 CD1 TRP A 5 4.204 7.319 3.262 1.00 0.00 C ATOM 78 CD2 TRP A 5 3.703 9.180 4.399 1.00 0.00 C ATOM 79 NE1 TRP A 5 5.329 7.724 3.931 1.00 0.00 N ATOM 80 CE2 TRP A 5 5.051 8.861 4.630 1.00 0.00 C ATOM 81 CE3 TRP A 5 3.165 10.311 5.007 1.00 0.00 C ATOM 82 CZ2 TRP A 5 5.867 9.636 5.442 1.00 0.00 C ATOM 83 CZ3 TRP A 5 3.973 11.078 5.813 1.00 0.00 C ATOM 84 CH2 TRP A 5 5.313 10.739 6.024 1.00 0.00 C ATOM 0 H TRP A 5 0.145 6.929 0.625 1.00 0.00 H new ATOM 0 HA TRP A 5 2.116 6.504 1.711 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.635 8.936 2.267 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.075 8.377 3.830 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.139 6.451 2.622 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.232 7.250 3.909 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.131 10.581 4.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 6.902 9.376 5.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.566 11.957 6.291 1.00 0.00 H new ATOM 0 HH2 TRP A 5 5.922 11.363 6.661 1.00 0.00 H new ATOM 95 N MET A 6 1.642 5.760 4.582 1.00 0.00 N ATOM 96 CA MET A 6 1.534 4.692 5.579 1.00 0.00 C ATOM 97 C MET A 6 0.103 4.423 6.056 1.00 0.00 C ATOM 98 O MET A 6 -0.475 5.158 6.868 1.00 0.00 O ATOM 99 CB MET A 6 2.505 4.904 6.755 1.00 0.00 C ATOM 100 CG MET A 6 2.324 6.206 7.524 1.00 0.00 C ATOM 101 SD MET A 6 3.506 6.380 8.876 1.00 0.00 S ATOM 102 CE MET A 6 5.064 6.399 7.982 1.00 0.00 C ATOM 0 H MET A 6 2.197 6.561 4.883 1.00 0.00 H new ATOM 0 HA MET A 6 1.836 3.782 5.060 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.394 4.072 7.451 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.525 4.866 6.373 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.434 7.047 6.839 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.311 6.250 7.923 1.00 0.00 H new ATOM 0 HE1 MET A 6 5.833 6.862 8.601 1.00 0.00 H new ATOM 0 HE2 MET A 6 5.358 5.377 7.741 1.00 0.00 H new ATOM 0 HE3 MET A 6 4.948 6.970 7.061 1.00 0.00 H new ATOM 112 N TRP A 7 -0.438 3.344 5.543 1.00 0.00 N ATOM 113 CA TRP A 7 -1.778 2.833 5.888 1.00 0.00 C ATOM 114 C TRP A 7 -1.698 1.331 5.968 1.00 0.00 C ATOM 115 O TRP A 7 -0.689 0.763 5.608 1.00 0.00 O ATOM 116 CB TRP A 7 -2.837 3.199 4.825 1.00 0.00 C ATOM 117 CG TRP A 7 -3.442 4.576 4.898 1.00 0.00 C ATOM 118 CD1 TRP A 7 -2.807 5.750 5.074 1.00 0.00 C ATOM 119 CD2 TRP A 7 -4.832 4.908 4.743 1.00 0.00 C ATOM 120 NE1 TRP A 7 -3.700 6.788 5.056 1.00 0.00 N ATOM 121 CE2 TRP A 7 -4.943 6.302 4.857 1.00 0.00 C ATOM 122 CE3 TRP A 7 -5.987 4.160 4.528 1.00 0.00 C ATOM 123 CZ2 TRP A 7 -6.154 6.964 4.760 1.00 0.00 C ATOM 124 CZ3 TRP A 7 -7.193 4.819 4.433 1.00 0.00 C ATOM 125 CH2 TRP A 7 -7.264 6.211 4.548 1.00 0.00 C ATOM 0 H TRP A 7 0.042 2.768 4.852 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.078 3.283 6.834 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.382 3.082 3.841 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.646 2.471 4.890 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.741 5.858 5.210 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.463 7.773 5.174 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.938 3.085 4.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.214 8.039 4.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.097 4.252 4.267 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.224 6.699 4.466 1.00 0.00 H new ATOM 136 N THR A 8 -2.733 0.690 6.408 1.00 0.00 N ATOM 137 CA THR A 8 -2.739 -0.734 6.495 1.00 0.00 C ATOM 138 C THR A 8 -3.405 -1.356 5.257 1.00 0.00 C ATOM 139 O THR A 8 -4.403 -0.827 4.735 1.00 0.00 O ATOM 140 CB THR A 8 -3.422 -1.192 7.804 1.00 0.00 C ATOM 141 OG1 THR A 8 -4.648 -0.450 8.020 1.00 0.00 O ATOM 142 CG2 THR A 8 -2.493 -0.997 8.996 1.00 0.00 C ATOM 0 H THR A 8 -3.596 1.138 6.716 1.00 0.00 H new ATOM 0 HA THR A 8 -1.708 -1.086 6.518 1.00 0.00 H new ATOM 0 HB THR A 8 -3.655 -2.253 7.708 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.071 -0.751 8.851 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.995 -1.326 9.906 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.586 -1.583 8.850 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.233 0.058 9.086 1.00 0.00 H new ATOM 150 N CYS A 9 -2.841 -2.432 4.771 1.00 0.00 N ATOM 151 CA CYS A 9 -3.363 -3.121 3.616 1.00 0.00 C ATOM 152 C CYS A 9 -3.838 -4.509 4.006 1.00 0.00 C ATOM 153 O CYS A 9 -3.695 -4.925 5.176 1.00 0.00 O ATOM 154 CB CYS A 9 -2.321 -3.189 2.494 1.00 0.00 C ATOM 155 SG CYS A 9 -0.725 -3.945 2.964 1.00 0.00 S ATOM 0 H CYS A 9 -2.003 -2.858 5.166 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.215 -2.558 3.235 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.742 -3.754 1.662 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.134 -2.178 2.131 1.00 0.00 H new ATOM 160 N ASP A 10 -4.417 -5.214 3.072 1.00 0.00 N ATOM 161 CA ASP A 10 -4.946 -6.536 3.315 1.00 0.00 C ATOM 162 C ASP A 10 -4.625 -7.385 2.088 1.00 0.00 C ATOM 163 O ASP A 10 -3.898 -6.936 1.202 1.00 0.00 O ATOM 164 CB ASP A 10 -6.477 -6.432 3.533 1.00 0.00 C ATOM 165 CG ASP A 10 -7.134 -7.708 4.007 1.00 0.00 C ATOM 166 OD1 ASP A 10 -7.124 -7.989 5.220 1.00 0.00 O ATOM 167 OD2 ASP A 10 -7.681 -8.445 3.161 1.00 0.00 O ATOM 0 H ASP A 10 -4.538 -4.888 2.113 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.507 -6.991 4.203 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.674 -5.645 4.261 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.944 -6.125 2.597 1.00 0.00 H new ATOM 172 N SER A 11 -5.136 -8.578 2.029 1.00 0.00 N ATOM 173 CA SER A 11 -4.944 -9.421 0.889 1.00 0.00 C ATOM 174 C SER A 11 -5.855 -8.943 -0.231 1.00 0.00 C ATOM 175 O SER A 11 -5.511 -9.019 -1.401 1.00 0.00 O ATOM 176 CB SER A 11 -5.266 -10.852 1.256 1.00 0.00 C ATOM 177 OG SER A 11 -4.478 -11.275 2.354 1.00 0.00 O ATOM 0 H SER A 11 -5.698 -8.994 2.771 1.00 0.00 H new ATOM 0 HA SER A 11 -3.907 -9.374 0.557 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.323 -10.940 1.505 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.085 -11.502 0.400 1.00 0.00 H new ATOM 0 HG SER A 11 -4.701 -12.202 2.579 1.00 0.00 H new ATOM 183 N GLU A 12 -7.016 -8.436 0.141 1.00 0.00 N ATOM 184 CA GLU A 12 -7.938 -7.906 -0.835 1.00 0.00 C ATOM 185 C GLU A 12 -7.606 -6.450 -1.081 1.00 0.00 C ATOM 186 O GLU A 12 -7.382 -6.031 -2.210 1.00 0.00 O ATOM 187 CB GLU A 12 -9.362 -8.006 -0.331 1.00 0.00 C ATOM 188 CG GLU A 12 -9.807 -9.401 0.040 1.00 0.00 C ATOM 189 CD GLU A 12 -11.220 -9.415 0.529 1.00 0.00 C ATOM 190 OE1 GLU A 12 -11.506 -8.790 1.571 1.00 0.00 O ATOM 191 OE2 GLU A 12 -12.096 -10.018 -0.141 1.00 0.00 O ATOM 0 H GLU A 12 -7.338 -8.382 1.107 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.848 -8.481 -1.756 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.470 -7.362 0.541 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.032 -7.618 -1.098 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.715 -10.056 -0.827 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.150 -9.800 0.813 1.00 0.00 H new ATOM 198 N ARG A 13 -7.552 -5.698 0.004 1.00 0.00 N ATOM 199 CA ARG A 13 -7.296 -4.279 -0.046 1.00 0.00 C ATOM 200 C ARG A 13 -5.841 -3.990 -0.366 1.00 0.00 C ATOM 201 O ARG A 13 -4.946 -4.220 0.460 1.00 0.00 O ATOM 202 CB ARG A 13 -7.680 -3.613 1.267 1.00 0.00 C ATOM 203 CG ARG A 13 -7.454 -2.101 1.315 1.00 0.00 C ATOM 204 CD ARG A 13 -8.465 -1.290 0.498 1.00 0.00 C ATOM 205 NE ARG A 13 -8.329 -1.448 -0.958 1.00 0.00 N ATOM 206 CZ ARG A 13 -8.220 -0.427 -1.819 1.00 0.00 C ATOM 207 NH1 ARG A 13 -8.210 0.827 -1.382 1.00 0.00 N ATOM 208 NH2 ARG A 13 -8.110 -0.665 -3.114 1.00 0.00 N ATOM 0 H ARG A 13 -7.686 -6.062 0.947 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.911 -3.866 -0.845 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.733 -3.814 1.465 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.110 -4.076 2.072 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.495 -1.771 2.353 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.450 -1.883 0.950 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -9.472 -1.585 0.792 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -8.356 -0.235 0.749 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.317 -2.395 -1.336 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -8.286 1.020 -0.383 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.127 1.598 -2.045 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.108 -1.625 -3.458 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.027 0.112 -3.770 1.00 0.00 H new ATOM 222 N LYS A 14 -5.628 -3.493 -1.542 1.00 0.00 N ATOM 223 CA LYS A 14 -4.317 -3.148 -2.011 1.00 0.00 C ATOM 224 C LYS A 14 -4.091 -1.683 -1.746 1.00 0.00 C ATOM 225 O LYS A 14 -5.040 -0.937 -1.525 1.00 0.00 O ATOM 226 CB LYS A 14 -4.197 -3.430 -3.513 1.00 0.00 C ATOM 227 CG LYS A 14 -4.493 -4.871 -3.905 1.00 0.00 C ATOM 228 CD LYS A 14 -3.534 -5.848 -3.246 1.00 0.00 C ATOM 229 CE LYS A 14 -3.851 -7.281 -3.638 1.00 0.00 C ATOM 230 NZ LYS A 14 -3.725 -7.505 -5.097 1.00 0.00 N ATOM 0 H LYS A 14 -6.370 -3.311 -2.218 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.569 -3.746 -1.491 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.880 -2.772 -4.050 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.188 -3.177 -3.839 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.516 -5.121 -3.623 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.427 -4.973 -4.988 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.511 -5.607 -3.535 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.592 -5.744 -2.163 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.179 -7.957 -3.109 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.865 -7.526 -3.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.715 -8.527 -5.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.531 -7.067 -5.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.840 -7.079 -5.438 1.00 0.00 H new ATOM 244 N CYS A 15 -2.872 -1.271 -1.768 1.00 0.00 N ATOM 245 CA CYS A 15 -2.554 0.096 -1.500 1.00 0.00 C ATOM 246 C CYS A 15 -2.676 0.902 -2.787 1.00 0.00 C ATOM 247 O CYS A 15 -1.999 0.601 -3.789 1.00 0.00 O ATOM 248 CB CYS A 15 -1.146 0.189 -0.946 1.00 0.00 C ATOM 249 SG CYS A 15 -0.774 -1.079 0.319 1.00 0.00 S ATOM 0 H CYS A 15 -2.068 -1.865 -1.971 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.247 0.501 -0.762 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.434 0.092 -1.766 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.000 1.178 -0.512 1.00 0.00 H new ATOM 254 N CYS A 16 -3.569 1.879 -2.778 1.00 0.00 N ATOM 255 CA CYS A 16 -3.814 2.756 -3.932 1.00 0.00 C ATOM 256 C CYS A 16 -2.538 3.467 -4.404 1.00 0.00 C ATOM 257 O CYS A 16 -1.589 3.632 -3.635 1.00 0.00 O ATOM 258 CB CYS A 16 -4.923 3.763 -3.628 1.00 0.00 C ATOM 259 SG CYS A 16 -6.589 3.025 -3.411 1.00 0.00 S ATOM 0 H CYS A 16 -4.152 2.094 -1.969 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.144 2.119 -4.752 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.661 4.309 -2.722 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.966 4.492 -4.438 1.00 0.00 H new ATOM 264 N GLU A 17 -2.532 3.845 -5.691 1.00 0.00 N ATOM 265 CA GLU A 17 -1.400 4.447 -6.400 1.00 0.00 C ATOM 266 C GLU A 17 -0.273 3.446 -6.627 1.00 0.00 C ATOM 267 O GLU A 17 0.801 3.795 -7.144 1.00 0.00 O ATOM 268 CB GLU A 17 -0.874 5.709 -5.733 1.00 0.00 C ATOM 269 CG GLU A 17 -1.707 6.970 -5.945 1.00 0.00 C ATOM 270 CD GLU A 17 -2.981 7.001 -5.151 1.00 0.00 C ATOM 271 OE1 GLU A 17 -4.038 6.523 -5.629 1.00 0.00 O ATOM 272 OE2 GLU A 17 -2.968 7.539 -4.035 1.00 0.00 O ATOM 0 H GLU A 17 -3.351 3.734 -6.288 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.793 4.746 -7.372 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.795 5.525 -4.662 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.135 5.897 -6.100 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.105 7.839 -5.681 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.949 7.060 -7.004 1.00 0.00 H new ATOM 279 N GLY A 18 -0.542 2.203 -6.309 1.00 0.00 N ATOM 280 CA GLY A 18 0.437 1.163 -6.460 1.00 0.00 C ATOM 281 C GLY A 18 1.526 1.286 -5.427 1.00 0.00 C ATOM 282 O GLY A 18 2.716 1.335 -5.761 1.00 0.00 O ATOM 0 H GLY A 18 -1.440 1.889 -5.941 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.046 0.190 -6.369 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.872 1.211 -7.458 1.00 0.00 H new ATOM 286 N MET A 19 1.133 1.353 -4.184 1.00 0.00 N ATOM 287 CA MET A 19 2.089 1.469 -3.102 1.00 0.00 C ATOM 288 C MET A 19 2.400 0.094 -2.548 1.00 0.00 C ATOM 289 O MET A 19 1.640 -0.853 -2.770 1.00 0.00 O ATOM 290 CB MET A 19 1.593 2.412 -1.994 1.00 0.00 C ATOM 291 CG MET A 19 1.406 3.852 -2.446 1.00 0.00 C ATOM 292 SD MET A 19 0.947 4.962 -1.098 1.00 0.00 S ATOM 293 CE MET A 19 0.715 6.493 -2.002 1.00 0.00 C ATOM 0 H MET A 19 0.157 1.330 -3.889 1.00 0.00 H new ATOM 0 HA MET A 19 3.003 1.909 -3.501 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.645 2.037 -1.609 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.303 2.391 -1.168 1.00 0.00 H new ATOM 0 HG2 MET A 19 2.330 4.207 -2.902 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.636 3.888 -3.217 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.937 7.338 -1.350 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.384 6.513 -2.862 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.318 6.561 -2.344 1.00 0.00 H new ATOM 303 N VAL A 20 3.494 -0.015 -1.843 1.00 0.00 N ATOM 304 CA VAL A 20 3.970 -1.291 -1.360 1.00 0.00 C ATOM 305 C VAL A 20 3.176 -1.736 -0.147 1.00 0.00 C ATOM 306 O VAL A 20 3.188 -1.076 0.891 1.00 0.00 O ATOM 307 CB VAL A 20 5.481 -1.236 -1.000 1.00 0.00 C ATOM 308 CG1 VAL A 20 6.002 -2.606 -0.569 1.00 0.00 C ATOM 309 CG2 VAL A 20 6.303 -0.690 -2.163 1.00 0.00 C ATOM 0 H VAL A 20 4.083 0.777 -1.585 1.00 0.00 H new ATOM 0 HA VAL A 20 3.832 -2.013 -2.165 1.00 0.00 H new ATOM 0 HB VAL A 20 5.590 -0.555 -0.156 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.062 -2.532 -0.324 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.450 -2.946 0.307 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.866 -3.319 -1.382 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.356 -0.663 -1.883 1.00 0.00 H new ATOM 0 HG22 VAL A 20 6.175 -1.334 -3.033 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.966 0.318 -2.405 1.00 0.00 H new ATOM 319 N CYS A 21 2.477 -2.830 -0.303 1.00 0.00 N ATOM 320 CA CYS A 21 1.722 -3.435 0.770 1.00 0.00 C ATOM 321 C CYS A 21 2.677 -4.210 1.658 1.00 0.00 C ATOM 322 O CYS A 21 3.420 -5.094 1.190 1.00 0.00 O ATOM 323 CB CYS A 21 0.618 -4.350 0.209 1.00 0.00 C ATOM 324 SG CYS A 21 -0.361 -5.268 1.466 1.00 0.00 S ATOM 0 H CYS A 21 2.413 -3.334 -1.188 1.00 0.00 H new ATOM 0 HA CYS A 21 1.231 -2.660 1.359 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.065 -3.744 -0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.077 -5.071 -0.467 1.00 0.00 H new ATOM 329 N ARG A 22 2.680 -3.873 2.912 1.00 0.00 N ATOM 330 CA ARG A 22 3.568 -4.452 3.885 1.00 0.00 C ATOM 331 C ARG A 22 2.878 -4.227 5.220 1.00 0.00 C ATOM 332 O ARG A 22 1.646 -4.279 5.263 1.00 0.00 O ATOM 333 CB ARG A 22 4.905 -3.696 3.814 1.00 0.00 C ATOM 334 CG ARG A 22 6.127 -4.547 4.117 1.00 0.00 C ATOM 335 CD ARG A 22 6.325 -5.606 3.039 1.00 0.00 C ATOM 336 NE ARG A 22 7.468 -6.474 3.310 1.00 0.00 N ATOM 337 CZ ARG A 22 7.973 -7.371 2.449 1.00 0.00 C ATOM 338 NH1 ARG A 22 7.482 -7.474 1.213 1.00 0.00 N ATOM 339 NH2 ARG A 22 8.974 -8.147 2.825 1.00 0.00 N ATOM 0 H ARG A 22 2.051 -3.171 3.301 1.00 0.00 H new ATOM 0 HA ARG A 22 3.773 -5.511 3.726 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.014 -3.269 2.817 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.875 -2.863 4.516 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.012 -3.913 4.178 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.011 -5.027 5.089 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.423 -6.213 2.960 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.465 -5.117 2.075 1.00 0.00 H new ATOM 0 HE ARG A 22 7.916 -6.392 4.223 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.717 -6.868 0.916 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.872 -8.158 0.565 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.359 -8.063 3.766 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.362 -8.830 2.175 1.00 0.00 H new ATOM 353 N LEU A 23 3.632 -3.993 6.293 1.00 0.00 N ATOM 354 CA LEU A 23 3.022 -3.636 7.593 1.00 0.00 C ATOM 355 C LEU A 23 2.190 -2.386 7.391 1.00 0.00 C ATOM 356 O LEU A 23 1.046 -2.283 7.855 1.00 0.00 O ATOM 357 CB LEU A 23 4.069 -3.376 8.707 1.00 0.00 C ATOM 358 CG LEU A 23 4.876 -4.573 9.249 1.00 0.00 C ATOM 359 CD1 LEU A 23 5.817 -5.143 8.211 1.00 0.00 C ATOM 360 CD2 LEU A 23 5.645 -4.166 10.495 1.00 0.00 C ATOM 0 H LEU A 23 4.651 -4.040 6.300 1.00 0.00 H new ATOM 0 HA LEU A 23 2.417 -4.481 7.923 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.779 -2.640 8.330 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.551 -2.916 9.549 1.00 0.00 H new ATOM 0 HG LEU A 23 4.164 -5.358 9.505 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.364 -5.984 8.638 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.244 -5.483 7.348 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.522 -4.373 7.897 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.211 -5.020 10.868 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.331 -3.355 10.251 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.946 -3.831 11.261 1.00 0.00 H new ATOM 372 N TRP A 24 2.773 -1.469 6.666 1.00 0.00 N ATOM 373 CA TRP A 24 2.129 -0.272 6.230 1.00 0.00 C ATOM 374 C TRP A 24 2.397 -0.100 4.769 1.00 0.00 C ATOM 375 O TRP A 24 3.453 -0.495 4.282 1.00 0.00 O ATOM 376 CB TRP A 24 2.628 0.971 6.986 1.00 0.00 C ATOM 377 CG TRP A 24 2.063 1.125 8.352 1.00 0.00 C ATOM 378 CD1 TRP A 24 0.864 1.682 8.678 1.00 0.00 C ATOM 379 CD2 TRP A 24 2.678 0.748 9.574 1.00 0.00 C ATOM 380 NE1 TRP A 24 0.686 1.654 10.038 1.00 0.00 N ATOM 381 CE2 TRP A 24 1.792 1.080 10.613 1.00 0.00 C ATOM 382 CE3 TRP A 24 3.890 0.149 9.883 1.00 0.00 C ATOM 383 CZ2 TRP A 24 2.090 0.832 11.947 1.00 0.00 C ATOM 384 CZ3 TRP A 24 4.190 -0.099 11.205 1.00 0.00 C ATOM 385 CH2 TRP A 24 3.292 0.242 12.222 1.00 0.00 C ATOM 0 H TRP A 24 3.742 -1.543 6.356 1.00 0.00 H new ATOM 0 HA TRP A 24 1.062 -0.367 6.431 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.715 0.926 7.058 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.384 1.859 6.403 1.00 0.00 H new ATOM 0 HD1 TRP A 24 0.157 2.087 7.969 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -0.132 2.002 10.538 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.586 -0.118 9.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 1.400 1.095 12.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 5.131 -0.563 11.459 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.555 0.034 13.249 1.00 0.00 H new ATOM 396 N CYS A 25 1.442 0.412 4.070 1.00 0.00 N ATOM 397 CA CYS A 25 1.616 0.774 2.694 1.00 0.00 C ATOM 398 C CYS A 25 2.467 1.987 2.670 1.00 0.00 C ATOM 399 O CYS A 25 2.272 2.858 3.497 1.00 0.00 O ATOM 400 CB CYS A 25 0.281 1.145 2.059 1.00 0.00 C ATOM 401 SG CYS A 25 -0.978 -0.149 2.109 1.00 0.00 S ATOM 0 H CYS A 25 0.508 0.595 4.436 1.00 0.00 H new ATOM 0 HA CYS A 25 2.053 -0.063 2.149 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.109 2.030 2.562 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.455 1.421 1.019 1.00 0.00 H new ATOM 406 N LYS A 26 3.442 2.020 1.806 1.00 0.00 N ATOM 407 CA LYS A 26 4.231 3.207 1.603 1.00 0.00 C ATOM 408 C LYS A 26 4.568 3.329 0.146 1.00 0.00 C ATOM 409 O LYS A 26 4.521 2.336 -0.599 1.00 0.00 O ATOM 410 CB LYS A 26 5.526 3.258 2.440 1.00 0.00 C ATOM 411 CG LYS A 26 5.338 3.261 3.960 1.00 0.00 C ATOM 412 CD LYS A 26 6.558 3.832 4.682 1.00 0.00 C ATOM 413 CE LYS A 26 7.858 3.148 4.279 1.00 0.00 C ATOM 414 NZ LYS A 26 7.886 1.710 4.639 1.00 0.00 N ATOM 0 H LYS A 26 3.714 1.228 1.223 1.00 0.00 H new ATOM 0 HA LYS A 26 3.622 4.045 1.942 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.144 2.401 2.171 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.082 4.153 2.160 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.456 3.849 4.216 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.154 2.244 4.305 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.633 4.899 4.470 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.418 3.730 5.758 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.999 3.251 3.203 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.694 3.655 4.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.792 1.295 4.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.779 1.608 5.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.106 1.217 4.159 1.00 0.00 H new