USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 117 hydrogens (8 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 NoAdj-H: A 9 DAL HB1 : A 9 DAL CB : A 3 CYS SG :(H bumps) USER MOD NoAdj-H: A 9 DAL H : A 9 DAL N : A 8 PRO C :(H bumps) USER MOD NoAdj-H: A 13 DAL HB2 : A 13 DAL CB : A 19 CYS SG :(H bumps) USER MOD NoAdj-H: A 13 DAL HB1 : A 13 DAL CB : A 19 CYS SG :(H bumps) USER MOD NoAdj-H: A 13 DAL H2 : A 13 DAL N : A 12 PRO C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.17 X(o=-0.17,f=-0.021) USER MOD Single : A 5 ASN :FLIP amide:sc= -0.103 F(o=-1.9!,f=-0.1) USER MOD Single : A 6 HIS : no HD1:sc= -0.0594 X(o=-0.059,f=-0.092) USER MOD Single : A 10 MET CE :methyl -170:sc= -1.33 (180deg=-1.82) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.100 -3.360 -1.762 1.00 0.00 N ATOM 2 CA ALA A 1 15.733 -2.878 -0.401 1.00 0.00 C ATOM 3 C ALA A 1 16.983 -2.375 0.313 1.00 0.00 C ATOM 4 O ALA A 1 17.423 -2.960 1.303 1.00 0.00 O ATOM 5 CB ALA A 1 15.106 -4.026 0.392 1.00 0.00 C ATOM 0 H1 ALA A 1 15.248 -3.703 -2.250 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.519 -2.579 -2.306 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.789 -4.135 -1.682 1.00 0.00 H new ATOM 0 HA ALA A 1 15.014 -2.063 -0.481 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.837 -3.675 1.388 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.212 -4.378 -0.123 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.822 -4.844 0.476 1.00 0.00 H new ATOM 13 N ALA A 2 17.549 -1.284 -0.193 1.00 0.00 N ATOM 14 CA ALA A 2 18.749 -0.711 0.403 1.00 0.00 C ATOM 15 C ALA A 2 18.468 -0.247 1.828 1.00 0.00 C ATOM 16 O ALA A 2 19.314 -0.376 2.712 1.00 0.00 O ATOM 17 CB ALA A 2 19.233 0.475 -0.434 1.00 0.00 C ATOM 0 H ALA A 2 17.198 -0.782 -1.009 1.00 0.00 H new ATOM 0 HA ALA A 2 19.523 -1.479 0.427 1.00 0.00 H new ATOM 0 HB1 ALA A 2 20.130 0.898 0.018 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.461 0.138 -1.445 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.453 1.236 -0.472 1.00 0.00 H new ATOM 23 N CYS A 3 17.274 0.296 2.041 1.00 0.00 N ATOM 24 CA CYS A 3 16.892 0.782 3.362 1.00 0.00 C ATOM 25 C CYS A 3 17.455 -0.132 4.443 1.00 0.00 C ATOM 26 O CYS A 3 17.065 -1.295 4.558 1.00 0.00 O ATOM 27 CB CYS A 3 15.367 0.843 3.480 1.00 0.00 C ATOM 28 SG CYS A 3 14.828 2.572 3.478 1.00 0.00 S ATOM 0 H CYS A 3 16.559 0.410 1.322 1.00 0.00 H new ATOM 0 HA CYS A 3 17.301 1.784 3.496 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.906 0.307 2.651 1.00 0.00 H new ATOM 0 HB3 CYS A 3 15.043 0.351 4.397 1.00 0.00 H new ATOM 33 N HIS A 4 18.381 0.402 5.229 1.00 0.00 N ATOM 34 CA HIS A 4 19.002 -0.374 6.293 1.00 0.00 C ATOM 35 C HIS A 4 17.939 -0.956 7.223 1.00 0.00 C ATOM 36 O HIS A 4 18.013 -2.124 7.608 1.00 0.00 O ATOM 37 CB HIS A 4 19.946 0.519 7.100 1.00 0.00 C ATOM 38 CG HIS A 4 21.066 0.992 6.213 1.00 0.00 C ATOM 39 ND1 HIS A 4 22.279 0.327 6.132 1.00 0.00 N ATOM 40 CD2 HIS A 4 21.172 2.066 5.362 1.00 0.00 C ATOM 41 CE1 HIS A 4 23.055 0.999 5.263 1.00 0.00 C ATOM 42 NE2 HIS A 4 22.429 2.068 4.765 1.00 0.00 N ATOM 0 H HIS A 4 18.716 1.362 5.151 1.00 0.00 H new ATOM 0 HA HIS A 4 19.564 -1.192 5.842 1.00 0.00 H new ATOM 0 HB2 HIS A 4 19.401 1.373 7.503 1.00 0.00 H new ATOM 0 HB3 HIS A 4 20.348 -0.032 7.950 1.00 0.00 H new ATOM 0 HD2 HIS A 4 20.397 2.797 5.184 1.00 0.00 H new ATOM 0 HE1 HIS A 4 24.062 0.709 5.000 1.00 0.00 H new ATOM 0 HE2 HIS A 4 22.794 2.742 4.092 1.00 0.00 H new ATOM 50 N ASN A 5 16.949 -0.143 7.578 1.00 0.00 N ATOM 51 CA ASN A 5 15.881 -0.596 8.461 1.00 0.00 C ATOM 52 C ASN A 5 15.049 -1.682 7.785 1.00 0.00 C ATOM 53 O ASN A 5 15.550 -2.769 7.496 1.00 0.00 O ATOM 54 CB ASN A 5 14.981 0.583 8.839 1.00 0.00 C ATOM 55 CG ASN A 5 15.713 1.508 9.804 1.00 0.00 C ATOM 56 OD1 ASN A 5 16.699 1.043 10.520 1.00 0.00 O flip ATOM 57 ND2 ASN A 5 15.373 2.686 9.913 1.00 0.00 N flip ATOM 0 H ASN A 5 16.864 0.826 7.270 1.00 0.00 H new ATOM 0 HA ASN A 5 16.332 -1.011 9.362 1.00 0.00 H new ATOM 0 HB2 ASN A 5 14.692 1.133 7.943 1.00 0.00 H new ATOM 0 HB3 ASN A 5 14.063 0.218 9.298 1.00 0.00 H new ATOM 0 HD21 ASN A 5 14.602 3.048 9.352 1.00 0.00 H new ATOM 0 HD22 ASN A 5 15.863 3.300 10.564 1.00 0.00 H new ATOM 64 N HIS A 6 13.776 -1.378 7.536 1.00 0.00 N ATOM 65 CA HIS A 6 12.878 -2.333 6.892 1.00 0.00 C ATOM 66 C HIS A 6 12.014 -1.636 5.848 1.00 0.00 C ATOM 67 O HIS A 6 11.603 -0.491 6.032 1.00 0.00 O ATOM 68 CB HIS A 6 11.983 -3.006 7.936 1.00 0.00 C ATOM 69 CG HIS A 6 12.822 -3.888 8.818 1.00 0.00 C ATOM 70 ND1 HIS A 6 13.390 -5.067 8.359 1.00 0.00 N ATOM 71 CD2 HIS A 6 13.202 -3.778 10.132 1.00 0.00 C ATOM 72 CE1 HIS A 6 14.073 -5.614 9.380 1.00 0.00 C ATOM 73 NE2 HIS A 6 13.991 -4.869 10.486 1.00 0.00 N ATOM 0 H HIS A 6 13.346 -0.483 7.769 1.00 0.00 H new ATOM 0 HA HIS A 6 13.484 -3.092 6.397 1.00 0.00 H new ATOM 0 HB2 HIS A 6 11.474 -2.251 8.536 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.210 -3.596 7.443 1.00 0.00 H new ATOM 0 HD2 HIS A 6 12.930 -2.967 10.792 1.00 0.00 H new ATOM 0 HE1 HIS A 6 14.621 -6.542 9.314 1.00 0.00 H new ATOM 0 HE2 HIS A 6 14.415 -5.059 11.394 1.00 0.00 H new ATOM 81 N ALA A 7 11.749 -2.333 4.749 1.00 0.00 N ATOM 82 CA ALA A 7 10.937 -1.769 3.679 1.00 0.00 C ATOM 83 C ALA A 7 9.544 -1.406 4.189 1.00 0.00 C ATOM 84 O ALA A 7 9.066 -1.968 5.174 1.00 0.00 O ATOM 85 CB ALA A 7 10.821 -2.768 2.527 1.00 0.00 C ATOM 0 H ALA A 7 12.082 -3.282 4.577 1.00 0.00 H new ATOM 0 HA ALA A 7 11.424 -0.861 3.323 1.00 0.00 H new ATOM 0 HB1 ALA A 7 10.212 -2.337 1.732 1.00 0.00 H new ATOM 0 HB2 ALA A 7 11.815 -2.995 2.141 1.00 0.00 H new ATOM 0 HB3 ALA A 7 10.353 -3.685 2.886 1.00 0.00 H new ATOM 91 N PRO A 8 8.891 -0.484 3.531 1.00 0.00 N ATOM 92 CA PRO A 8 9.449 0.211 2.337 1.00 0.00 C ATOM 93 C PRO A 8 10.602 1.132 2.703 1.00 0.00 C ATOM 94 O PRO A 8 10.718 1.573 3.848 1.00 0.00 O ATOM 95 CB PRO A 8 8.270 1.013 1.777 1.00 0.00 C ATOM 96 CG PRO A 8 7.318 1.178 2.913 1.00 0.00 C ATOM 97 CD PRO A 8 7.542 -0.006 3.857 1.00 0.00 C ATOM 0 HA PRO A 8 9.860 -0.495 1.616 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.599 1.981 1.399 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.800 0.489 0.945 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.493 2.122 3.429 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.289 1.197 2.555 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.470 0.299 4.901 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.796 -0.785 3.701 1.00 0.00 H new HETATM 105 N DAL A 9 11.447 1.409 1.719 1.00 0.00 N HETATM 106 CA DAL A 9 12.609 2.274 1.917 1.00 0.00 C HETATM 107 CB DAL A 9 13.049 2.255 3.383 1.00 0.00 C HETATM 108 C DAL A 9 12.300 3.705 1.495 1.00 0.00 C HETATM 109 O DAL A 9 11.658 3.938 0.472 1.00 0.00 O HETATM 0 HB3 DAL A 9 12.233 2.610 4.012 1.00 0.00 H new HETATM 0 HB2 DAL A 9 13.313 1.237 3.671 1.00 0.00 H new HETATM 0 HA DAL A 9 13.419 1.892 1.295 1.00 0.00 H new HETATM 0 H2 DAL A 9 11.034 1.315 0.791 1.00 0.00 H new ATOM 114 N MET A 10 12.770 4.659 2.290 1.00 0.00 N ATOM 115 CA MET A 10 12.547 6.068 1.993 1.00 0.00 C ATOM 116 C MET A 10 12.328 6.268 0.495 1.00 0.00 C ATOM 117 O MET A 10 11.325 6.843 0.076 1.00 0.00 O ATOM 118 CB MET A 10 13.748 6.897 2.455 1.00 0.00 C ATOM 119 CG MET A 10 14.644 6.045 3.359 1.00 0.00 C ATOM 120 SD MET A 10 16.185 6.930 3.690 1.00 0.00 S ATOM 121 CE MET A 10 16.956 6.658 2.075 1.00 0.00 C ATOM 0 H MET A 10 13.305 4.484 3.141 1.00 0.00 H new ATOM 0 HA MET A 10 11.656 6.398 2.526 1.00 0.00 H new ATOM 0 HB2 MET A 10 14.314 7.248 1.592 1.00 0.00 H new ATOM 0 HB3 MET A 10 13.407 7.781 2.993 1.00 0.00 H new ATOM 0 HG2 MET A 10 14.130 5.826 4.295 1.00 0.00 H new ATOM 0 HG3 MET A 10 14.857 5.089 2.881 1.00 0.00 H new ATOM 0 HE1 MET A 10 17.999 6.971 2.113 1.00 0.00 H new ATOM 0 HE2 MET A 10 16.904 5.599 1.821 1.00 0.00 H new ATOM 0 HE3 MET A 10 16.430 7.239 1.318 1.00 0.00 H new ATOM 131 N PRO A 11 13.241 5.796 -0.309 1.00 0.00 N ATOM 132 CA PRO A 11 13.151 5.920 -1.797 1.00 0.00 C ATOM 133 C PRO A 11 11.911 5.219 -2.353 1.00 0.00 C ATOM 134 O PRO A 11 11.854 3.990 -2.428 1.00 0.00 O ATOM 135 CB PRO A 11 14.432 5.253 -2.299 1.00 0.00 C ATOM 136 CG PRO A 11 15.351 5.222 -1.120 1.00 0.00 C ATOM 137 CD PRO A 11 14.462 5.097 0.106 1.00 0.00 C ATOM 0 HA PRO A 11 13.059 6.957 -2.118 1.00 0.00 H new ATOM 0 HB2 PRO A 11 14.233 4.247 -2.668 1.00 0.00 H new ATOM 0 HB3 PRO A 11 14.870 5.815 -3.124 1.00 0.00 H new ATOM 0 HG2 PRO A 11 16.042 4.382 -1.187 1.00 0.00 H new ATOM 0 HG3 PRO A 11 15.955 6.128 -1.073 1.00 0.00 H new ATOM 0 HD2 PRO A 11 14.266 4.055 0.360 1.00 0.00 H new ATOM 0 HD3 PRO A 11 14.915 5.559 0.983 1.00 0.00 H new ATOM 145 N PRO A 12 10.921 5.981 -2.728 1.00 0.00 N ATOM 146 CA PRO A 12 9.641 5.437 -3.273 1.00 0.00 C ATOM 147 C PRO A 12 9.820 4.724 -4.611 1.00 0.00 C ATOM 148 O PRO A 12 9.709 5.338 -5.673 1.00 0.00 O ATOM 149 CB PRO A 12 8.755 6.676 -3.431 1.00 0.00 C ATOM 150 CG PRO A 12 9.695 7.832 -3.510 1.00 0.00 C ATOM 151 CD PRO A 12 10.917 7.450 -2.679 1.00 0.00 C ATOM 0 HA PRO A 12 9.217 4.680 -2.614 1.00 0.00 H new ATOM 0 HB2 PRO A 12 8.141 6.607 -4.329 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.074 6.781 -2.587 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.976 8.034 -4.544 1.00 0.00 H new ATOM 0 HG3 PRO A 12 9.230 8.738 -3.123 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.833 7.868 -3.097 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.837 7.817 -1.656 1.00 0.00 H new HETATM 159 N DAL A 13 10.085 3.423 -4.552 1.00 0.00 N HETATM 160 CA DAL A 13 10.263 2.633 -5.766 1.00 0.00 C HETATM 161 CB DAL A 13 10.229 1.141 -5.430 1.00 0.00 C HETATM 162 C DAL A 13 11.584 2.964 -6.446 1.00 0.00 C HETATM 163 O DAL A 13 11.722 2.806 -7.658 1.00 0.00 O HETATM 0 HB3 DAL A 13 11.031 0.907 -4.730 1.00 0.00 H new HETATM 0 HA DAL A 13 9.448 2.877 -6.447 1.00 0.00 H new HETATM 0 H DAL A 13 9.963 2.956 -3.653 1.00 0.00 H new ATOM 168 N TYR A 14 12.551 3.422 -5.663 1.00 0.00 N ATOM 169 CA TYR A 14 13.859 3.761 -6.206 1.00 0.00 C ATOM 170 C TYR A 14 14.512 2.530 -6.821 1.00 0.00 C ATOM 171 O TYR A 14 15.072 2.587 -7.916 1.00 0.00 O ATOM 172 CB TYR A 14 14.749 4.303 -5.095 1.00 0.00 C ATOM 173 CG TYR A 14 16.130 4.569 -5.636 1.00 0.00 C ATOM 174 CD1 TYR A 14 16.342 5.649 -6.497 1.00 0.00 C ATOM 175 CD2 TYR A 14 17.197 3.741 -5.272 1.00 0.00 C ATOM 176 CE1 TYR A 14 17.623 5.905 -6.997 1.00 0.00 C ATOM 177 CE2 TYR A 14 18.480 3.994 -5.772 1.00 0.00 C ATOM 178 CZ TYR A 14 18.693 5.077 -6.635 1.00 0.00 C ATOM 179 OH TYR A 14 19.957 5.327 -7.127 1.00 0.00 O ATOM 0 H TYR A 14 12.456 3.567 -4.658 1.00 0.00 H new ATOM 0 HA TYR A 14 13.732 4.519 -6.979 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.323 5.221 -4.690 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.801 3.587 -4.275 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.516 6.286 -6.777 1.00 0.00 H new ATOM 0 HD2 TYR A 14 17.031 2.907 -4.606 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.787 6.740 -7.662 1.00 0.00 H new ATOM 0 HE2 TYR A 14 19.305 3.355 -5.493 1.00 0.00 H new ATOM 0 HH TYR A 14 20.583 4.659 -6.776 1.00 0.00 H new ATOM 189 N TRP A 15 14.432 1.420 -6.100 1.00 0.00 N ATOM 190 CA TRP A 15 15.013 0.169 -6.566 1.00 0.00 C ATOM 191 C TRP A 15 14.115 -0.455 -7.628 1.00 0.00 C ATOM 192 O TRP A 15 14.428 -1.508 -8.184 1.00 0.00 O ATOM 193 CB TRP A 15 15.168 -0.805 -5.392 1.00 0.00 C ATOM 194 CG TRP A 15 15.367 -0.037 -4.124 1.00 0.00 C ATOM 195 CD1 TRP A 15 16.565 0.234 -3.553 1.00 0.00 C ATOM 196 CD2 TRP A 15 14.359 0.569 -3.265 1.00 0.00 C ATOM 197 NE1 TRP A 15 16.352 0.968 -2.398 1.00 0.00 N ATOM 198 CE2 TRP A 15 15.008 1.199 -2.179 1.00 0.00 C ATOM 199 CE3 TRP A 15 12.954 0.631 -3.325 1.00 0.00 C ATOM 200 CZ2 TRP A 15 14.290 1.868 -1.186 1.00 0.00 C ATOM 201 CZ3 TRP A 15 12.229 1.303 -2.328 1.00 0.00 C ATOM 202 CH2 TRP A 15 12.896 1.920 -1.261 1.00 0.00 C ATOM 0 H TRP A 15 13.971 1.360 -5.192 1.00 0.00 H new ATOM 0 HA TRP A 15 15.993 0.374 -6.996 1.00 0.00 H new ATOM 0 HB2 TRP A 15 14.283 -1.436 -5.311 1.00 0.00 H new ATOM 0 HB3 TRP A 15 16.017 -1.466 -5.565 1.00 0.00 H new ATOM 0 HD1 TRP A 15 17.528 -0.072 -3.935 1.00 0.00 H new ATOM 0 HE1 TRP A 15 17.097 1.298 -1.784 1.00 0.00 H new ATOM 0 HE3 TRP A 15 12.430 0.159 -4.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 14.809 2.342 -0.366 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 11.151 1.345 -2.384 1.00 0.00 H new ATOM 0 HH2 TRP A 15 12.333 2.435 -0.497 1.00 0.00 H new ATOM 213 N GLU A 16 12.990 0.204 -7.896 1.00 0.00 N ATOM 214 CA GLU A 16 12.040 -0.290 -8.887 1.00 0.00 C ATOM 215 C GLU A 16 11.830 -1.789 -8.720 1.00 0.00 C ATOM 216 O GLU A 16 11.592 -2.505 -9.693 1.00 0.00 O ATOM 217 CB GLU A 16 12.541 0.012 -10.302 1.00 0.00 C ATOM 218 CG GLU A 16 13.879 -0.692 -10.538 1.00 0.00 C ATOM 219 CD GLU A 16 14.378 -0.399 -11.950 1.00 0.00 C ATOM 220 OE1 GLU A 16 13.625 0.183 -12.713 1.00 0.00 O ATOM 221 OE2 GLU A 16 15.503 -0.762 -12.247 1.00 0.00 O1- ATOM 0 H GLU A 16 12.716 1.076 -7.443 1.00 0.00 H new ATOM 0 HA GLU A 16 11.088 0.218 -8.734 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.809 -0.323 -11.036 1.00 0.00 H new ATOM 0 HB3 GLU A 16 12.657 1.088 -10.435 1.00 0.00 H new ATOM 0 HG2 GLU A 16 14.612 -0.353 -9.806 1.00 0.00 H new ATOM 0 HG3 GLU A 16 13.764 -1.767 -10.399 1.00 0.00 H new ATOM 228 N GLY A 17 11.918 -2.258 -7.480 1.00 0.00 N ATOM 229 CA GLY A 17 11.736 -3.675 -7.193 1.00 0.00 C ATOM 230 C GLY A 17 10.869 -3.874 -5.956 1.00 0.00 C ATOM 231 O GLY A 17 9.959 -4.702 -5.950 1.00 0.00 O ATOM 0 H GLY A 17 12.113 -1.681 -6.662 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.273 -4.167 -8.049 1.00 0.00 H new ATOM 0 HA3 GLY A 17 12.707 -4.147 -7.041 1.00 0.00 H new ATOM 235 N GLU A 18 11.161 -3.110 -4.908 1.00 0.00 N ATOM 236 CA GLU A 18 10.402 -3.211 -3.665 1.00 0.00 C ATOM 237 C GLU A 18 8.972 -2.721 -3.865 1.00 0.00 C ATOM 238 O GLU A 18 8.022 -3.321 -3.361 1.00 0.00 O ATOM 239 CB GLU A 18 11.076 -2.377 -2.575 1.00 0.00 C ATOM 240 CG GLU A 18 12.429 -2.995 -2.220 1.00 0.00 C ATOM 241 CD GLU A 18 12.226 -4.384 -1.626 1.00 0.00 C ATOM 242 OE1 GLU A 18 12.246 -5.340 -2.382 1.00 0.00 O ATOM 243 OE2 GLU A 18 12.050 -4.470 -0.421 1.00 0.00 O1- ATOM 0 H GLU A 18 11.911 -2.419 -4.893 1.00 0.00 H new ATOM 0 HA GLU A 18 10.376 -4.258 -3.363 1.00 0.00 H new ATOM 0 HB2 GLU A 18 11.212 -1.352 -2.919 1.00 0.00 H new ATOM 0 HB3 GLU A 18 10.441 -2.335 -1.690 1.00 0.00 H new ATOM 0 HG2 GLU A 18 13.054 -3.059 -3.111 1.00 0.00 H new ATOM 0 HG3 GLU A 18 12.953 -2.358 -1.507 1.00 0.00 H new ATOM 250 N CYS A 19 8.827 -1.624 -4.601 1.00 0.00 N ATOM 251 CA CYS A 19 7.508 -1.059 -4.860 1.00 0.00 C ATOM 252 C CYS A 19 6.681 -1.999 -5.729 1.00 0.00 C ATOM 253 O CYS A 19 5.474 -2.036 -5.547 1.00 0.00 O ATOM 254 CB CYS A 19 7.651 0.293 -5.558 1.00 0.00 C ATOM 255 SG CYS A 19 9.139 0.283 -6.592 1.00 0.00 S ATOM 256 OXT CYS A 19 7.264 -2.669 -6.566 1.00 0.00 O ATOM 0 H CYS A 19 9.600 -1.112 -5.026 1.00 0.00 H new ATOM 0 HA CYS A 19 6.997 -0.925 -3.907 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.771 0.494 -6.170 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.714 1.091 -4.819 1.00 0.00 H new TER 261 CYS A 19