USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 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+ -125:sc= 0.0953 (180deg=-0.17) USER MOD Single : A 4 HIS : no HD1:sc= -2.13! K(o=-2.1!,f=-1.2) USER MOD Single : A 5 ASN : amide:sc= -0.467 X(o=-0.47,f=-0.43) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.01) 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 21.170 -0.908 5.192 1.00 0.00 N ATOM 2 CA ALA A 1 20.434 -1.183 3.924 1.00 0.00 C ATOM 3 C ALA A 1 20.193 0.129 3.183 1.00 0.00 C ATOM 4 O ALA A 1 20.812 1.148 3.488 1.00 0.00 O ATOM 5 CB ALA A 1 19.097 -1.852 4.247 1.00 0.00 C ATOM 0 H1 ALA A 1 22.036 -1.483 5.222 1.00 0.00 H new ATOM 0 H2 ALA A 1 21.422 0.100 5.236 1.00 0.00 H new ATOM 0 H3 ALA A 1 20.566 -1.149 6.003 1.00 0.00 H new ATOM 0 HA ALA A 1 21.024 -1.848 3.293 1.00 0.00 H new ATOM 0 HB1 ALA A 1 18.558 -2.054 3.321 1.00 0.00 H new ATOM 0 HB2 ALA A 1 19.277 -2.789 4.774 1.00 0.00 H new ATOM 0 HB3 ALA A 1 18.502 -1.191 4.877 1.00 0.00 H new ATOM 13 N ALA A 2 19.289 0.093 2.211 1.00 0.00 N ATOM 14 CA ALA A 2 18.974 1.285 1.431 1.00 0.00 C ATOM 15 C ALA A 2 18.341 2.352 2.317 1.00 0.00 C ATOM 16 O ALA A 2 18.623 3.541 2.172 1.00 0.00 O ATOM 17 CB ALA A 2 18.013 0.928 0.296 1.00 0.00 C ATOM 0 H ALA A 2 18.765 -0.741 1.945 1.00 0.00 H new ATOM 0 HA ALA A 2 19.901 1.678 1.013 1.00 0.00 H new ATOM 0 HB1 ALA A 2 17.783 1.824 -0.281 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.477 0.186 -0.354 1.00 0.00 H new ATOM 0 HB3 ALA A 2 17.093 0.519 0.713 1.00 0.00 H new ATOM 23 N CYS A 3 17.484 1.918 3.233 1.00 0.00 N ATOM 24 CA CYS A 3 16.813 2.843 4.139 1.00 0.00 C ATOM 25 C CYS A 3 17.171 2.525 5.585 1.00 0.00 C ATOM 26 O CYS A 3 16.439 2.879 6.510 1.00 0.00 O ATOM 27 CB CYS A 3 15.296 2.759 3.950 1.00 0.00 C ATOM 28 SG CYS A 3 14.916 1.609 2.604 1.00 0.00 S ATOM 0 H CYS A 3 17.238 0.937 3.368 1.00 0.00 H new ATOM 0 HA CYS A 3 17.146 3.855 3.908 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.822 2.424 4.873 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.892 3.746 3.724 1.00 0.00 H new ATOM 33 N HIS A 4 18.300 1.851 5.773 1.00 0.00 N ATOM 34 CA HIS A 4 18.746 1.490 7.113 1.00 0.00 C ATOM 35 C HIS A 4 17.813 0.452 7.730 1.00 0.00 C ATOM 36 O HIS A 4 17.994 0.050 8.880 1.00 0.00 O ATOM 37 CB HIS A 4 18.784 2.736 7.999 1.00 0.00 C ATOM 38 CG HIS A 4 19.489 3.849 7.271 1.00 0.00 C ATOM 39 ND1 HIS A 4 19.712 5.088 7.853 1.00 0.00 N ATOM 40 CD2 HIS A 4 20.023 3.927 6.008 1.00 0.00 C ATOM 41 CE1 HIS A 4 20.355 5.851 6.950 1.00 0.00 C ATOM 42 NE2 HIS A 4 20.568 5.193 5.808 1.00 0.00 N ATOM 0 H HIS A 4 18.918 1.546 5.021 1.00 0.00 H new ATOM 0 HA HIS A 4 19.746 1.062 7.041 1.00 0.00 H new ATOM 0 HB2 HIS A 4 17.770 3.042 8.258 1.00 0.00 H new ATOM 0 HB3 HIS A 4 19.299 2.515 8.934 1.00 0.00 H new ATOM 0 HD2 HIS A 4 20.021 3.128 5.281 1.00 0.00 H new ATOM 0 HE1 HIS A 4 20.661 6.871 7.127 1.00 0.00 H new ATOM 0 HE2 HIS A 4 21.031 5.543 4.969 1.00 0.00 H new ATOM 50 N ASN A 5 16.816 0.021 6.962 1.00 0.00 N ATOM 51 CA ASN A 5 15.866 -0.971 7.452 1.00 0.00 C ATOM 52 C ASN A 5 15.228 -1.726 6.289 1.00 0.00 C ATOM 53 O ASN A 5 15.314 -1.296 5.138 1.00 0.00 O ATOM 54 CB ASN A 5 14.777 -0.286 8.279 1.00 0.00 C ATOM 55 CG ASN A 5 14.078 -1.309 9.170 1.00 0.00 C ATOM 56 OD1 ASN A 5 12.883 -1.556 9.012 1.00 0.00 O ATOM 57 ND2 ASN A 5 14.758 -1.925 10.098 1.00 0.00 N ATOM 0 H ASN A 5 16.646 0.339 6.008 1.00 0.00 H new ATOM 0 HA ASN A 5 16.404 -1.683 8.078 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.215 0.502 8.891 1.00 0.00 H new ATOM 0 HB3 ASN A 5 14.052 0.189 7.618 1.00 0.00 H new ATOM 0 HD21 ASN A 5 14.299 -2.613 10.695 1.00 0.00 H new ATOM 0 HD22 ASN A 5 15.748 -1.718 10.227 1.00 0.00 H new ATOM 64 N HIS A 6 14.590 -2.854 6.598 1.00 0.00 N ATOM 65 CA HIS A 6 13.942 -3.666 5.572 1.00 0.00 C ATOM 66 C HIS A 6 12.693 -2.970 5.046 1.00 0.00 C ATOM 67 O HIS A 6 11.988 -2.292 5.792 1.00 0.00 O ATOM 68 CB HIS A 6 13.567 -5.037 6.142 1.00 0.00 C ATOM 69 CG HIS A 6 14.820 -5.784 6.508 1.00 0.00 C ATOM 70 ND1 HIS A 6 15.674 -6.310 5.551 1.00 0.00 N ATOM 71 CD2 HIS A 6 15.379 -6.100 7.722 1.00 0.00 C ATOM 72 CE1 HIS A 6 16.691 -6.908 6.198 1.00 0.00 C ATOM 73 NE2 HIS A 6 16.559 -6.809 7.524 1.00 0.00 N ATOM 0 H HIS A 6 14.509 -3.224 7.545 1.00 0.00 H new ATOM 0 HA HIS A 6 14.643 -3.799 4.748 1.00 0.00 H new ATOM 0 HB2 HIS A 6 12.932 -4.917 7.020 1.00 0.00 H new ATOM 0 HB3 HIS A 6 12.993 -5.604 5.409 1.00 0.00 H new ATOM 0 HD2 HIS A 6 14.965 -5.838 8.684 1.00 0.00 H new ATOM 0 HE1 HIS A 6 17.513 -7.407 5.706 1.00 0.00 H new ATOM 0 HE2 HIS A 6 17.189 -7.175 8.238 1.00 0.00 H new ATOM 81 N ALA A 7 12.429 -3.138 3.755 1.00 0.00 N ATOM 82 CA ALA A 7 11.265 -2.518 3.139 1.00 0.00 C ATOM 83 C ALA A 7 10.123 -2.391 4.145 1.00 0.00 C ATOM 84 O ALA A 7 10.034 -3.163 5.101 1.00 0.00 O ATOM 85 CB ALA A 7 10.804 -3.345 1.938 1.00 0.00 C ATOM 0 H ALA A 7 13.001 -3.694 3.120 1.00 0.00 H new ATOM 0 HA ALA A 7 11.547 -1.520 2.804 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.933 -2.873 1.484 1.00 0.00 H new ATOM 0 HB2 ALA A 7 11.609 -3.402 1.205 1.00 0.00 H new ATOM 0 HB3 ALA A 7 10.541 -4.350 2.268 1.00 0.00 H new ATOM 91 N PRO A 8 9.251 -1.438 3.940 1.00 0.00 N ATOM 92 CA PRO A 8 9.338 -0.492 2.791 1.00 0.00 C ATOM 93 C PRO A 8 10.576 0.388 2.874 1.00 0.00 C ATOM 94 O PRO A 8 10.981 0.806 3.960 1.00 0.00 O ATOM 95 CB PRO A 8 8.067 0.355 2.897 1.00 0.00 C ATOM 96 CG PRO A 8 7.178 -0.358 3.864 1.00 0.00 C ATOM 97 CD PRO A 8 8.086 -1.167 4.782 1.00 0.00 C ATOM 0 HA PRO A 8 9.417 -1.020 1.841 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.297 1.361 3.247 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.584 0.458 1.925 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.582 0.352 4.437 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.479 -1.010 3.339 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.357 -0.607 5.677 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.606 -2.087 5.115 1.00 0.00 H new HETATM 105 N DAL A 9 11.166 0.654 1.717 1.00 0.00 N HETATM 106 CA DAL A 9 12.370 1.481 1.633 1.00 0.00 C HETATM 107 CB DAL A 9 13.148 1.430 2.950 1.00 0.00 C HETATM 108 C DAL A 9 12.014 2.925 1.306 1.00 0.00 C HETATM 109 O DAL A 9 10.965 3.203 0.724 1.00 0.00 O HETATM 0 HB3 DAL A 9 12.519 1.802 3.759 1.00 0.00 H new HETATM 0 HB2 DAL A 9 13.439 0.401 3.161 1.00 0.00 H new HETATM 0 HA DAL A 9 12.994 1.083 0.833 1.00 0.00 H new HETATM 0 H2 DAL A 9 10.539 0.584 0.916 1.00 0.00 H new ATOM 114 N MET A 10 12.902 3.841 1.679 1.00 0.00 N ATOM 115 CA MET A 10 12.679 5.257 1.418 1.00 0.00 C ATOM 116 C MET A 10 12.600 5.515 -0.085 1.00 0.00 C ATOM 117 O MET A 10 11.739 6.258 -0.553 1.00 0.00 O ATOM 118 CB MET A 10 13.816 6.083 2.026 1.00 0.00 C ATOM 119 CG MET A 10 13.909 7.432 1.312 1.00 0.00 C ATOM 120 SD MET A 10 15.443 8.264 1.793 1.00 0.00 S ATOM 121 CE MET A 10 16.442 7.734 0.380 1.00 0.00 C ATOM 0 H MET A 10 13.777 3.630 2.160 1.00 0.00 H new ATOM 0 HA MET A 10 11.734 5.552 1.875 1.00 0.00 H new ATOM 0 HB2 MET A 10 13.639 6.235 3.091 1.00 0.00 H new ATOM 0 HB3 MET A 10 14.760 5.545 1.933 1.00 0.00 H new ATOM 0 HG2 MET A 10 13.885 7.286 0.232 1.00 0.00 H new ATOM 0 HG3 MET A 10 13.050 8.052 1.569 1.00 0.00 H new ATOM 0 HE1 MET A 10 17.449 8.142 0.473 1.00 0.00 H new ATOM 0 HE2 MET A 10 16.492 6.645 0.358 1.00 0.00 H new ATOM 0 HE3 MET A 10 15.988 8.095 -0.543 1.00 0.00 H new ATOM 131 N PRO A 11 13.478 4.910 -0.843 1.00 0.00 N ATOM 132 CA PRO A 11 13.511 5.072 -2.327 1.00 0.00 C ATOM 133 C PRO A 11 12.166 4.727 -2.970 1.00 0.00 C ATOM 134 O PRO A 11 11.777 3.560 -3.041 1.00 0.00 O ATOM 135 CB PRO A 11 14.602 4.100 -2.777 1.00 0.00 C ATOM 136 CG PRO A 11 15.455 3.879 -1.569 1.00 0.00 C ATOM 137 CD PRO A 11 14.534 4.004 -0.367 1.00 0.00 C ATOM 0 HA PRO A 11 13.710 6.102 -2.624 1.00 0.00 H new ATOM 0 HB2 PRO A 11 14.172 3.163 -3.132 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.184 4.515 -3.599 1.00 0.00 H new ATOM 0 HG2 PRO A 11 15.924 2.895 -1.599 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.259 4.614 -1.521 1.00 0.00 H new ATOM 0 HD2 PRO A 11 14.130 3.037 -0.068 1.00 0.00 H new ATOM 0 HD3 PRO A 11 15.055 4.413 0.498 1.00 0.00 H new ATOM 145 N PRO A 12 11.458 5.721 -3.425 1.00 0.00 N ATOM 146 CA PRO A 12 10.122 5.539 -4.067 1.00 0.00 C ATOM 147 C PRO A 12 10.189 4.709 -5.348 1.00 0.00 C ATOM 148 O PRO A 12 10.349 5.252 -6.442 1.00 0.00 O ATOM 149 CB PRO A 12 9.660 6.967 -4.367 1.00 0.00 C ATOM 150 CG PRO A 12 10.902 7.796 -4.367 1.00 0.00 C ATOM 151 CD PRO A 12 11.854 7.136 -3.378 1.00 0.00 C ATOM 0 HA PRO A 12 9.439 4.990 -3.419 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.152 7.021 -5.330 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.954 7.318 -3.614 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.343 7.837 -5.363 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.685 8.823 -4.072 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.896 7.273 -3.669 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.746 7.552 -2.376 1.00 0.00 H new HETATM 159 N DAL A 13 10.051 3.395 -5.204 1.00 0.00 N HETATM 160 CA DAL A 13 10.080 2.502 -6.360 1.00 0.00 C HETATM 161 CB DAL A 13 9.671 1.090 -5.938 1.00 0.00 C HETATM 162 C DAL A 13 11.465 2.454 -6.988 1.00 0.00 C HETATM 163 O DAL A 13 11.604 2.186 -8.181 1.00 0.00 O HETATM 0 HB3 DAL A 13 10.364 0.721 -5.182 1.00 0.00 H new HETATM 0 HA DAL A 13 9.377 2.889 -7.098 1.00 0.00 H new HETATM 0 H DAL A 13 9.783 3.035 -4.288 1.00 0.00 H new ATOM 168 N TYR A 14 12.484 2.707 -6.180 1.00 0.00 N ATOM 169 CA TYR A 14 13.855 2.679 -6.672 1.00 0.00 C ATOM 170 C TYR A 14 14.194 1.298 -7.216 1.00 0.00 C ATOM 171 O TYR A 14 14.821 1.164 -8.267 1.00 0.00 O ATOM 172 CB TYR A 14 14.811 3.022 -5.538 1.00 0.00 C ATOM 173 CG TYR A 14 16.234 2.915 -6.022 1.00 0.00 C ATOM 174 CD1 TYR A 14 16.894 4.054 -6.493 1.00 0.00 C ATOM 175 CD2 TYR A 14 16.893 1.682 -5.996 1.00 0.00 C ATOM 176 CE1 TYR A 14 18.216 3.962 -6.940 1.00 0.00 C ATOM 177 CE2 TYR A 14 18.216 1.588 -6.444 1.00 0.00 C ATOM 178 CZ TYR A 14 18.879 2.728 -6.915 1.00 0.00 C ATOM 179 OH TYR A 14 20.183 2.635 -7.355 1.00 0.00 O ATOM 0 H TYR A 14 12.390 2.932 -5.190 1.00 0.00 H new ATOM 0 HA TYR A 14 13.955 3.411 -7.473 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.615 4.032 -5.177 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.651 2.346 -4.698 1.00 0.00 H new ATOM 0 HD1 TYR A 14 16.383 5.005 -6.512 1.00 0.00 H new ATOM 0 HD2 TYR A 14 16.382 0.803 -5.631 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.726 4.842 -7.304 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.726 0.636 -6.426 1.00 0.00 H new ATOM 0 HH TYR A 14 20.492 1.709 -7.269 1.00 0.00 H new ATOM 189 N TRP A 15 13.772 0.276 -6.484 1.00 0.00 N ATOM 190 CA TRP A 15 14.024 -1.102 -6.886 1.00 0.00 C ATOM 191 C TRP A 15 13.024 -1.519 -7.960 1.00 0.00 C ATOM 192 O TRP A 15 13.062 -2.644 -8.459 1.00 0.00 O ATOM 193 CB TRP A 15 13.892 -2.034 -5.676 1.00 0.00 C ATOM 194 CG TRP A 15 14.255 -1.290 -4.428 1.00 0.00 C ATOM 195 CD1 TRP A 15 15.452 -1.352 -3.800 1.00 0.00 C ATOM 196 CD2 TRP A 15 13.432 -0.372 -3.652 1.00 0.00 C ATOM 197 NE1 TRP A 15 15.415 -0.528 -2.689 1.00 0.00 N ATOM 198 CE2 TRP A 15 14.192 0.096 -2.556 1.00 0.00 C ATOM 199 CE3 TRP A 15 12.114 0.095 -3.795 1.00 0.00 C ATOM 200 CZ2 TRP A 15 13.660 0.998 -1.631 1.00 0.00 C ATOM 201 CZ3 TRP A 15 11.576 1.002 -2.867 1.00 0.00 C ATOM 202 CH2 TRP A 15 12.347 1.452 -1.788 1.00 0.00 C ATOM 0 H TRP A 15 13.255 0.374 -5.610 1.00 0.00 H new ATOM 0 HA TRP A 15 15.036 -1.173 -7.285 1.00 0.00 H new ATOM 0 HB2 TRP A 15 12.872 -2.410 -5.603 1.00 0.00 H new ATOM 0 HB3 TRP A 15 14.543 -2.900 -5.798 1.00 0.00 H new ATOM 0 HD1 TRP A 15 16.297 -1.947 -4.114 1.00 0.00 H new ATOM 0 HE1 TRP A 15 16.197 -0.398 -2.047 1.00 0.00 H new ATOM 0 HE3 TRP A 15 11.511 -0.246 -4.624 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 14.259 1.342 -0.801 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 10.562 1.354 -2.986 1.00 0.00 H new ATOM 0 HH2 TRP A 15 11.928 2.149 -1.078 1.00 0.00 H new ATOM 213 N GLU A 16 12.124 -0.601 -8.301 1.00 0.00 N ATOM 214 CA GLU A 16 11.108 -0.873 -9.311 1.00 0.00 C ATOM 215 C GLU A 16 10.474 -2.238 -9.072 1.00 0.00 C ATOM 216 O GLU A 16 10.143 -2.954 -10.017 1.00 0.00 O ATOM 217 CB GLU A 16 11.723 -0.825 -10.713 1.00 0.00 C ATOM 218 CG GLU A 16 12.778 -1.924 -10.855 1.00 0.00 C ATOM 219 CD GLU A 16 13.309 -1.953 -12.283 1.00 0.00 C ATOM 220 OE1 GLU A 16 12.753 -1.253 -13.115 1.00 0.00 O ATOM 221 OE2 GLU A 16 14.267 -2.668 -12.526 1.00 0.00 O1- ATOM 0 H GLU A 16 12.078 0.333 -7.894 1.00 0.00 H new ATOM 0 HA GLU A 16 10.337 -0.107 -9.237 1.00 0.00 H new ATOM 0 HB2 GLU A 16 10.945 -0.955 -11.466 1.00 0.00 H new ATOM 0 HB3 GLU A 16 12.176 0.151 -10.888 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.596 -1.747 -10.157 1.00 0.00 H new ATOM 0 HG3 GLU A 16 12.345 -2.891 -10.599 1.00 0.00 H new ATOM 228 N GLY A 17 10.308 -2.590 -7.802 1.00 0.00 N ATOM 229 CA GLY A 17 9.711 -3.871 -7.446 1.00 0.00 C ATOM 230 C GLY A 17 8.937 -3.769 -6.137 1.00 0.00 C ATOM 231 O GLY A 17 7.824 -4.281 -6.020 1.00 0.00 O ATOM 0 H GLY A 17 10.577 -2.010 -7.007 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.043 -4.199 -8.243 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.491 -4.626 -7.353 1.00 0.00 H new ATOM 235 N GLU A 18 9.536 -3.105 -5.153 1.00 0.00 N ATOM 236 CA GLU A 18 8.896 -2.944 -3.852 1.00 0.00 C ATOM 237 C GLU A 18 7.629 -2.106 -3.974 1.00 0.00 C ATOM 238 O GLU A 18 6.609 -2.409 -3.353 1.00 0.00 O ATOM 239 CB GLU A 18 9.862 -2.268 -2.877 1.00 0.00 C ATOM 240 CG GLU A 18 10.739 -3.324 -2.207 1.00 0.00 C ATOM 241 CD GLU A 18 11.783 -3.835 -3.191 1.00 0.00 C ATOM 242 OE1 GLU A 18 11.719 -3.447 -4.346 1.00 0.00 O ATOM 243 OE2 GLU A 18 12.632 -4.607 -2.776 1.00 0.00 O1- ATOM 0 H GLU A 18 10.457 -2.673 -5.230 1.00 0.00 H new ATOM 0 HA GLU A 18 8.628 -3.932 -3.477 1.00 0.00 H new ATOM 0 HB2 GLU A 18 10.485 -1.547 -3.407 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.304 -1.713 -2.123 1.00 0.00 H new ATOM 0 HG2 GLU A 18 11.230 -2.899 -1.332 1.00 0.00 H new ATOM 0 HG3 GLU A 18 10.122 -4.151 -1.856 1.00 0.00 H new ATOM 250 N CYS A 19 7.701 -1.048 -4.774 1.00 0.00 N ATOM 251 CA CYS A 19 6.555 -0.168 -4.965 1.00 0.00 C ATOM 252 C CYS A 19 5.405 -0.918 -5.630 1.00 0.00 C ATOM 253 O CYS A 19 5.503 -1.185 -6.816 1.00 0.00 O ATOM 254 CB CYS A 19 6.957 1.026 -5.831 1.00 0.00 C ATOM 255 SG CYS A 19 8.285 0.532 -6.960 1.00 0.00 S ATOM 256 OXT CYS A 19 4.441 -1.214 -4.942 1.00 0.00 O ATOM 0 H CYS A 19 8.535 -0.780 -5.297 1.00 0.00 H new ATOM 0 HA CYS A 19 6.224 0.184 -3.988 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.097 1.384 -6.398 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.289 1.851 -5.201 1.00 0.00 H new TER 261 CYS A 19