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+ 132:sc= 0.0696 (180deg=0) USER MOD Single : A 4 HIS :FLIP no HE2:sc= 0.363 F(o=-2.4!,f=0.36) USER MOD Single : A 5 ASN : amide:sc= -2.97! C(o=-3!,f=-2.8!) USER MOD Single : A 6 HIS : no HD1:sc= -0.325 X(o=-0.32,f=-0.024) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 22.124 5.421 2.720 1.00 0.00 N ATOM 2 CA ALA A 1 22.054 3.982 3.098 1.00 0.00 C ATOM 3 C ALA A 1 20.893 3.322 2.363 1.00 0.00 C ATOM 4 O ALA A 1 19.917 3.981 2.004 1.00 0.00 O ATOM 5 CB ALA A 1 21.849 3.863 4.610 1.00 0.00 C ATOM 0 H1 ALA A 1 22.214 6.001 3.578 1.00 0.00 H new ATOM 0 H2 ALA A 1 22.949 5.579 2.107 1.00 0.00 H new ATOM 0 H3 ALA A 1 21.258 5.689 2.211 1.00 0.00 H new ATOM 0 HA ALA A 1 22.983 3.483 2.822 1.00 0.00 H new ATOM 0 HB1 ALA A 1 21.798 2.810 4.888 1.00 0.00 H new ATOM 0 HB2 ALA A 1 22.683 4.335 5.129 1.00 0.00 H new ATOM 0 HB3 ALA A 1 20.920 4.359 4.891 1.00 0.00 H new ATOM 13 N ALA A 2 21.005 2.017 2.140 1.00 0.00 N ATOM 14 CA ALA A 2 19.957 1.277 1.446 1.00 0.00 C ATOM 15 C ALA A 2 18.968 0.687 2.444 1.00 0.00 C ATOM 16 O ALA A 2 19.338 0.338 3.565 1.00 0.00 O ATOM 17 CB ALA A 2 20.577 0.153 0.614 1.00 0.00 C ATOM 0 H ALA A 2 21.805 1.453 2.427 1.00 0.00 H new ATOM 0 HA ALA A 2 19.425 1.965 0.789 1.00 0.00 H new ATOM 0 HB1 ALA A 2 19.789 -0.395 0.098 1.00 0.00 H new ATOM 0 HB2 ALA A 2 21.262 0.579 -0.119 1.00 0.00 H new ATOM 0 HB3 ALA A 2 21.123 -0.526 1.269 1.00 0.00 H new ATOM 23 N CYS A 3 17.709 0.577 2.033 1.00 0.00 N ATOM 24 CA CYS A 3 16.681 0.027 2.904 1.00 0.00 C ATOM 25 C CYS A 3 16.829 -1.485 3.016 1.00 0.00 C ATOM 26 O CYS A 3 16.377 -2.231 2.147 1.00 0.00 O ATOM 27 CB CYS A 3 15.299 0.361 2.348 1.00 0.00 C ATOM 28 SG CYS A 3 14.925 2.100 2.675 1.00 0.00 S ATOM 0 H CYS A 3 17.379 0.859 1.110 1.00 0.00 H new ATOM 0 HA CYS A 3 16.794 0.468 3.894 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.269 0.166 1.276 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.545 -0.278 2.809 1.00 0.00 H new ATOM 33 N HIS A 4 17.463 -1.930 4.094 1.00 0.00 N ATOM 34 CA HIS A 4 17.662 -3.356 4.313 1.00 0.00 C ATOM 35 C HIS A 4 16.504 -3.942 5.113 1.00 0.00 C ATOM 36 O HIS A 4 16.142 -5.106 4.935 1.00 0.00 O ATOM 37 CB HIS A 4 18.974 -3.592 5.065 1.00 0.00 C ATOM 38 CG HIS A 4 19.096 -2.601 6.190 1.00 0.00 C ATOM 39 ND1 HIS A 4 19.504 -1.291 6.217 1.00 0.00 N flip ATOM 40 CD2 HIS A 4 18.772 -2.924 7.498 1.00 0.00 C flip ATOM 41 CE1 HIS A 4 19.437 -0.807 7.521 1.00 0.00 C flip ATOM 42 NE2 HIS A 4 18.990 -1.831 8.252 1.00 0.00 N flip ATOM 0 H HIS A 4 17.845 -1.329 4.824 1.00 0.00 H new ATOM 0 HA HIS A 4 17.706 -3.850 3.342 1.00 0.00 H new ATOM 0 HB2 HIS A 4 19.002 -4.608 5.458 1.00 0.00 H new ATOM 0 HB3 HIS A 4 19.819 -3.490 4.384 1.00 0.00 H new ATOM 0 HD1 HIS A 4 19.810 -0.754 5.406 1.00 0.00 H new ATOM 0 HD2 HIS A 4 18.410 -3.879 7.849 1.00 0.00 H new ATOM 0 HE1 HIS A 4 19.692 0.184 7.867 1.00 0.00 H new ATOM 50 N ASN A 5 15.929 -3.133 5.996 1.00 0.00 N ATOM 51 CA ASN A 5 14.814 -3.589 6.819 1.00 0.00 C ATOM 52 C ASN A 5 13.615 -2.658 6.671 1.00 0.00 C ATOM 53 O ASN A 5 12.491 -3.019 7.015 1.00 0.00 O ATOM 54 CB ASN A 5 15.242 -3.649 8.286 1.00 0.00 C ATOM 55 CG ASN A 5 14.169 -4.350 9.112 1.00 0.00 C ATOM 56 OD1 ASN A 5 13.001 -4.366 8.727 1.00 0.00 O ATOM 57 ND2 ASN A 5 14.499 -4.937 10.231 1.00 0.00 N ATOM 0 H ASN A 5 16.213 -2.167 6.160 1.00 0.00 H new ATOM 0 HA ASN A 5 14.523 -4.584 6.483 1.00 0.00 H new ATOM 0 HB2 ASN A 5 16.189 -4.182 8.376 1.00 0.00 H new ATOM 0 HB3 ASN A 5 15.406 -2.641 8.667 1.00 0.00 H new ATOM 0 HD21 ASN A 5 13.787 -5.410 10.788 1.00 0.00 H new ATOM 0 HD22 ASN A 5 15.468 -4.922 10.548 1.00 0.00 H new ATOM 64 N HIS A 6 13.864 -1.457 6.158 1.00 0.00 N ATOM 65 CA HIS A 6 12.795 -0.483 5.972 1.00 0.00 C ATOM 66 C HIS A 6 11.664 -1.072 5.131 1.00 0.00 C ATOM 67 O HIS A 6 10.641 -1.491 5.670 1.00 0.00 O ATOM 68 CB HIS A 6 13.347 0.772 5.294 1.00 0.00 C ATOM 69 CG HIS A 6 14.227 1.523 6.256 1.00 0.00 C ATOM 70 ND1 HIS A 6 13.716 2.199 7.353 1.00 0.00 N ATOM 71 CD2 HIS A 6 15.585 1.723 6.292 1.00 0.00 C ATOM 72 CE1 HIS A 6 14.751 2.769 7.997 1.00 0.00 C ATOM 73 NE2 HIS A 6 15.914 2.510 7.392 1.00 0.00 N ATOM 0 H HIS A 6 14.788 -1.137 5.866 1.00 0.00 H new ATOM 0 HA HIS A 6 12.395 -0.220 6.951 1.00 0.00 H new ATOM 0 HB2 HIS A 6 13.915 0.497 4.405 1.00 0.00 H new ATOM 0 HB3 HIS A 6 12.527 1.409 4.963 1.00 0.00 H new ATOM 0 HD2 HIS A 6 16.291 1.329 5.576 1.00 0.00 H new ATOM 0 HE1 HIS A 6 14.654 3.363 8.893 1.00 0.00 H new ATOM 0 HE2 HIS A 6 16.843 2.822 7.675 1.00 0.00 H new ATOM 81 N ALA A 7 11.857 -1.109 3.813 1.00 0.00 N ATOM 82 CA ALA A 7 10.843 -1.658 2.910 1.00 0.00 C ATOM 83 C ALA A 7 9.436 -1.415 3.454 1.00 0.00 C ATOM 84 O ALA A 7 8.986 -2.109 4.366 1.00 0.00 O ATOM 85 CB ALA A 7 11.069 -3.161 2.738 1.00 0.00 C ATOM 0 H ALA A 7 12.699 -0.769 3.348 1.00 0.00 H new ATOM 0 HA ALA A 7 10.933 -1.156 1.947 1.00 0.00 H new ATOM 0 HB1 ALA A 7 10.314 -3.568 2.066 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.060 -3.334 2.318 1.00 0.00 H new ATOM 0 HB3 ALA A 7 10.995 -3.653 3.708 1.00 0.00 H new ATOM 91 N PRO A 8 8.739 -0.447 2.919 1.00 0.00 N ATOM 92 CA PRO A 8 9.243 0.416 1.813 1.00 0.00 C ATOM 93 C PRO A 8 10.503 1.180 2.195 1.00 0.00 C ATOM 94 O PRO A 8 10.762 1.436 3.371 1.00 0.00 O ATOM 95 CB PRO A 8 8.091 1.384 1.522 1.00 0.00 C ATOM 96 CG PRO A 8 6.883 0.797 2.170 1.00 0.00 C ATOM 97 CD PRO A 8 7.379 -0.077 3.317 1.00 0.00 C ATOM 0 HA PRO A 8 9.526 -0.182 0.947 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.305 2.375 1.922 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.940 1.499 0.449 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.223 1.582 2.539 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.309 0.208 1.455 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.374 0.465 4.263 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.749 -0.956 3.450 1.00 0.00 H new HETATM 105 N DAL A 9 11.280 1.526 1.178 1.00 0.00 N HETATM 106 CA DAL A 9 12.532 2.250 1.372 1.00 0.00 C HETATM 107 CB DAL A 9 13.126 1.930 2.745 1.00 0.00 C HETATM 108 C DAL A 9 12.315 3.752 1.233 1.00 0.00 C HETATM 109 O DAL A 9 11.223 4.203 0.888 1.00 0.00 O HETATM 0 HB3 DAL A 9 12.422 2.224 3.523 1.00 0.00 H new HETATM 0 HB2 DAL A 9 13.320 0.860 2.817 1.00 0.00 H new HETATM 0 HA DAL A 9 13.233 1.929 0.601 1.00 0.00 H new HETATM 0 H2 DAL A 9 10.758 1.633 0.308 1.00 0.00 H new ATOM 114 N MET A 10 13.363 4.520 1.511 1.00 0.00 N ATOM 115 CA MET A 10 13.281 5.971 1.424 1.00 0.00 C ATOM 116 C MET A 10 12.542 6.399 0.156 1.00 0.00 C ATOM 117 O MET A 10 11.449 6.960 0.231 1.00 0.00 O ATOM 118 CB MET A 10 14.684 6.575 1.444 1.00 0.00 C ATOM 119 CG MET A 10 14.970 7.138 2.838 1.00 0.00 C ATOM 120 SD MET A 10 15.749 8.765 2.688 1.00 0.00 S ATOM 121 CE MET A 10 17.409 8.270 3.210 1.00 0.00 C ATOM 0 H MET A 10 14.275 4.163 1.797 1.00 0.00 H new ATOM 0 HA MET A 10 12.722 6.337 2.285 1.00 0.00 H new ATOM 0 HB2 MET A 10 15.423 5.816 1.187 1.00 0.00 H new ATOM 0 HB3 MET A 10 14.764 7.364 0.697 1.00 0.00 H new ATOM 0 HG2 MET A 10 14.043 7.218 3.406 1.00 0.00 H new ATOM 0 HG3 MET A 10 15.623 6.460 3.388 1.00 0.00 H new ATOM 0 HE1 MET A 10 18.070 9.137 3.192 1.00 0.00 H new ATOM 0 HE2 MET A 10 17.367 7.867 4.222 1.00 0.00 H new ATOM 0 HE3 MET A 10 17.792 7.508 2.531 1.00 0.00 H new ATOM 131 N PRO A 11 13.108 6.146 -0.996 1.00 0.00 N ATOM 132 CA PRO A 11 12.476 6.515 -2.293 1.00 0.00 C ATOM 133 C PRO A 11 11.386 5.528 -2.700 1.00 0.00 C ATOM 134 O PRO A 11 11.655 4.344 -2.911 1.00 0.00 O ATOM 135 CB PRO A 11 13.641 6.466 -3.279 1.00 0.00 C ATOM 136 CG PRO A 11 14.575 5.444 -2.721 1.00 0.00 C ATOM 137 CD PRO A 11 14.409 5.483 -1.196 1.00 0.00 C ATOM 0 HA PRO A 11 11.981 7.485 -2.250 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.302 6.188 -4.277 1.00 0.00 H new ATOM 0 HB3 PRO A 11 14.126 7.438 -3.366 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.342 4.453 -3.111 1.00 0.00 H new ATOM 0 HG3 PRO A 11 15.604 5.664 -3.004 1.00 0.00 H new ATOM 0 HD2 PRO A 11 14.416 4.481 -0.768 1.00 0.00 H new ATOM 0 HD3 PRO A 11 15.217 6.038 -0.721 1.00 0.00 H new ATOM 145 N PRO A 12 10.170 5.992 -2.819 1.00 0.00 N ATOM 146 CA PRO A 12 9.026 5.128 -3.218 1.00 0.00 C ATOM 147 C PRO A 12 9.367 4.294 -4.447 1.00 0.00 C ATOM 148 O PRO A 12 9.065 4.681 -5.577 1.00 0.00 O ATOM 149 CB PRO A 12 7.903 6.123 -3.518 1.00 0.00 C ATOM 150 CG PRO A 12 8.240 7.356 -2.743 1.00 0.00 C ATOM 151 CD PRO A 12 9.762 7.384 -2.591 1.00 0.00 C ATOM 0 HA PRO A 12 8.754 4.409 -2.445 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.842 6.335 -4.585 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.935 5.723 -3.217 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.887 8.247 -3.263 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.755 7.343 -1.767 1.00 0.00 H new ATOM 0 HD2 PRO A 12 10.222 8.058 -3.313 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.057 7.729 -1.600 1.00 0.00 H new HETATM 159 N DAL A 13 10.016 3.160 -4.217 1.00 0.00 N HETATM 160 CA DAL A 13 10.420 2.284 -5.309 1.00 0.00 C HETATM 161 CB DAL A 13 9.987 0.842 -5.024 1.00 0.00 C HETATM 162 C DAL A 13 11.931 2.344 -5.485 1.00 0.00 C HETATM 163 O DAL A 13 12.434 2.473 -6.602 1.00 0.00 O HETATM 0 HB3 DAL A 13 10.454 0.498 -4.101 1.00 0.00 H new HETATM 0 HA DAL A 13 9.936 2.620 -6.226 1.00 0.00 H new HETATM 0 H DAL A 13 9.517 2.777 -3.414 1.00 0.00 H new ATOM 168 N TYR A 14 12.646 2.257 -4.372 1.00 0.00 N ATOM 169 CA TYR A 14 14.099 2.308 -4.406 1.00 0.00 C ATOM 170 C TYR A 14 14.635 1.188 -5.282 1.00 0.00 C ATOM 171 O TYR A 14 15.521 1.392 -6.111 1.00 0.00 O ATOM 172 CB TYR A 14 14.658 2.135 -2.994 1.00 0.00 C ATOM 173 CG TYR A 14 16.150 2.341 -3.023 1.00 0.00 C ATOM 174 CD1 TYR A 14 16.717 3.420 -2.339 1.00 0.00 C ATOM 175 CD2 TYR A 14 16.964 1.455 -3.735 1.00 0.00 C ATOM 176 CE1 TYR A 14 18.104 3.615 -2.366 1.00 0.00 C ATOM 177 CE2 TYR A 14 18.352 1.648 -3.764 1.00 0.00 C ATOM 178 CZ TYR A 14 18.922 2.729 -3.077 1.00 0.00 C ATOM 179 OH TYR A 14 20.289 2.922 -3.101 1.00 0.00 O ATOM 0 H TYR A 14 12.246 2.151 -3.440 1.00 0.00 H new ATOM 0 HA TYR A 14 14.405 3.273 -4.810 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.193 2.851 -2.316 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.424 1.140 -2.617 1.00 0.00 H new ATOM 0 HD1 TYR A 14 16.086 4.103 -1.790 1.00 0.00 H new ATOM 0 HD2 TYR A 14 16.523 0.622 -4.263 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.542 4.449 -1.838 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.982 0.965 -4.315 1.00 0.00 H new ATOM 0 HH TYR A 14 20.709 2.218 -3.638 1.00 0.00 H new ATOM 189 N TRP A 15 14.086 0.002 -5.076 1.00 0.00 N ATOM 190 CA TRP A 15 14.498 -1.173 -5.829 1.00 0.00 C ATOM 191 C TRP A 15 13.555 -1.399 -7.006 1.00 0.00 C ATOM 192 O TRP A 15 13.660 -2.399 -7.717 1.00 0.00 O ATOM 193 CB TRP A 15 14.481 -2.401 -4.912 1.00 0.00 C ATOM 194 CG TRP A 15 14.612 -1.960 -3.488 1.00 0.00 C ATOM 195 CD1 TRP A 15 15.772 -1.871 -2.797 1.00 0.00 C ATOM 196 CD2 TRP A 15 13.560 -1.534 -2.577 1.00 0.00 C ATOM 197 NE1 TRP A 15 15.495 -1.424 -1.516 1.00 0.00 N ATOM 198 CE2 TRP A 15 14.144 -1.203 -1.333 1.00 0.00 C ATOM 199 CE3 TRP A 15 12.166 -1.409 -2.711 1.00 0.00 C ATOM 200 CZ2 TRP A 15 13.372 -0.763 -0.259 1.00 0.00 C ATOM 201 CZ3 TRP A 15 11.387 -0.966 -1.631 1.00 0.00 C ATOM 202 CH2 TRP A 15 11.989 -0.644 -0.408 1.00 0.00 C ATOM 0 H TRP A 15 13.351 -0.174 -4.391 1.00 0.00 H new ATOM 0 HA TRP A 15 15.507 -1.016 -6.209 1.00 0.00 H new ATOM 0 HB2 TRP A 15 13.554 -2.957 -5.048 1.00 0.00 H new ATOM 0 HB3 TRP A 15 15.298 -3.074 -5.172 1.00 0.00 H new ATOM 0 HD1 TRP A 15 16.753 -2.109 -3.181 1.00 0.00 H new ATOM 0 HE1 TRP A 15 16.202 -1.276 -0.796 1.00 0.00 H new ATOM 0 HE3 TRP A 15 11.692 -1.655 -3.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 13.841 -0.516 0.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 10.317 -0.873 -1.744 1.00 0.00 H new ATOM 0 HH2 TRP A 15 11.384 -0.304 0.419 1.00 0.00 H new ATOM 213 N GLU A 16 12.626 -0.465 -7.196 1.00 0.00 N ATOM 214 CA GLU A 16 11.660 -0.567 -8.283 1.00 0.00 C ATOM 215 C GLU A 16 11.135 -1.994 -8.400 1.00 0.00 C ATOM 216 O GLU A 16 10.802 -2.457 -9.491 1.00 0.00 O ATOM 217 CB GLU A 16 12.303 -0.136 -9.605 1.00 0.00 C ATOM 218 CG GLU A 16 13.388 -1.139 -10.004 1.00 0.00 C ATOM 219 CD GLU A 16 14.008 -0.734 -11.336 1.00 0.00 C ATOM 220 OE1 GLU A 16 13.296 -0.171 -12.152 1.00 0.00 O ATOM 221 OE2 GLU A 16 15.187 -0.989 -11.521 1.00 0.00 O1- ATOM 0 H GLU A 16 12.523 0.366 -6.614 1.00 0.00 H new ATOM 0 HA GLU A 16 10.823 0.096 -8.063 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.545 -0.076 -10.386 1.00 0.00 H new ATOM 0 HB3 GLU A 16 12.735 0.860 -9.503 1.00 0.00 H new ATOM 0 HG2 GLU A 16 14.157 -1.181 -9.233 1.00 0.00 H new ATOM 0 HG3 GLU A 16 12.960 -2.138 -10.082 1.00 0.00 H new ATOM 228 N GLY A 17 11.063 -2.683 -7.265 1.00 0.00 N ATOM 229 CA GLY A 17 10.576 -4.058 -7.247 1.00 0.00 C ATOM 230 C GLY A 17 9.519 -4.249 -6.166 1.00 0.00 C ATOM 231 O GLY A 17 8.442 -4.785 -6.424 1.00 0.00 O ATOM 0 H GLY A 17 11.333 -2.315 -6.353 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.156 -4.311 -8.220 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.408 -4.740 -7.072 1.00 0.00 H new ATOM 235 N GLU A 18 9.834 -3.804 -4.954 1.00 0.00 N ATOM 236 CA GLU A 18 8.906 -3.931 -3.838 1.00 0.00 C ATOM 237 C GLU A 18 7.667 -3.073 -4.072 1.00 0.00 C ATOM 238 O GLU A 18 6.550 -3.471 -3.740 1.00 0.00 O ATOM 239 CB GLU A 18 9.592 -3.497 -2.542 1.00 0.00 C ATOM 240 CG GLU A 18 10.721 -4.474 -2.208 1.00 0.00 C ATOM 241 CD GLU A 18 10.148 -5.862 -1.946 1.00 0.00 C ATOM 242 OE1 GLU A 18 9.236 -5.962 -1.142 1.00 0.00 O ATOM 243 OE2 GLU A 18 10.628 -6.804 -2.553 1.00 0.00 O1- ATOM 0 H GLU A 18 10.720 -3.355 -4.721 1.00 0.00 H new ATOM 0 HA GLU A 18 8.601 -4.974 -3.758 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.990 -2.488 -2.649 1.00 0.00 H new ATOM 0 HB3 GLU A 18 8.869 -3.469 -1.727 1.00 0.00 H new ATOM 0 HG2 GLU A 18 11.433 -4.515 -3.032 1.00 0.00 H new ATOM 0 HG3 GLU A 18 11.267 -4.126 -1.332 1.00 0.00 H new ATOM 250 N CYS A 19 7.874 -1.892 -4.646 1.00 0.00 N ATOM 251 CA CYS A 19 6.768 -0.983 -4.922 1.00 0.00 C ATOM 252 C CYS A 19 5.974 -1.458 -6.135 1.00 0.00 C ATOM 253 O CYS A 19 4.756 -1.420 -6.074 1.00 0.00 O ATOM 254 CB CYS A 19 7.305 0.427 -5.180 1.00 0.00 C ATOM 255 SG CYS A 19 8.761 0.329 -6.253 1.00 0.00 S ATOM 256 OXT CYS A 19 6.596 -1.855 -7.107 1.00 0.00 O ATOM 0 H CYS A 19 8.791 -1.544 -4.927 1.00 0.00 H new ATOM 0 HA CYS A 19 6.108 -0.968 -4.055 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.536 1.041 -5.648 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.566 0.907 -4.237 1.00 0.00 H new TER 261 CYS A 19