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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.428 K(o=-0.43,f=-1.4) USER MOD Single : A 5 ASN : amide:sc= -1.97! C(o=-2!,f=-10!) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl -147:sc= -0.888 (180deg=-3.9!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 21.749 5.726 0.394 1.00 0.00 N ATOM 2 CA ALA A 1 21.045 5.705 1.708 1.00 0.00 C ATOM 3 C ALA A 1 20.082 4.522 1.749 1.00 0.00 C ATOM 4 O ALA A 1 18.873 4.698 1.898 1.00 0.00 O ATOM 5 CB ALA A 1 20.273 7.012 1.891 1.00 0.00 C ATOM 0 H1 ALA A 1 22.406 6.532 0.365 1.00 0.00 H new ATOM 0 H2 ALA A 1 22.281 4.841 0.271 1.00 0.00 H new ATOM 0 H3 ALA A 1 21.052 5.820 -0.372 1.00 0.00 H new ATOM 0 HA ALA A 1 21.772 5.602 2.513 1.00 0.00 H new ATOM 0 HB1 ALA A 1 19.757 6.999 2.851 1.00 0.00 H new ATOM 0 HB2 ALA A 1 20.967 7.852 1.864 1.00 0.00 H new ATOM 0 HB3 ALA A 1 19.543 7.119 1.089 1.00 0.00 H new ATOM 13 N ALA A 2 20.628 3.318 1.616 1.00 0.00 N ATOM 14 CA ALA A 2 19.808 2.113 1.638 1.00 0.00 C ATOM 15 C ALA A 2 19.190 1.912 3.018 1.00 0.00 C ATOM 16 O ALA A 2 19.824 2.179 4.038 1.00 0.00 O ATOM 17 CB ALA A 2 20.660 0.894 1.279 1.00 0.00 C ATOM 0 H ALA A 2 21.627 3.151 1.493 1.00 0.00 H new ATOM 0 HA ALA A 2 19.009 2.227 0.905 1.00 0.00 H new ATOM 0 HB1 ALA A 2 20.039 -0.002 1.298 1.00 0.00 H new ATOM 0 HB2 ALA A 2 21.079 1.024 0.281 1.00 0.00 H new ATOM 0 HB3 ALA A 2 21.469 0.790 2.002 1.00 0.00 H new ATOM 23 N CYS A 3 17.949 1.443 3.039 1.00 0.00 N ATOM 24 CA CYS A 3 17.251 1.211 4.299 1.00 0.00 C ATOM 25 C CYS A 3 17.330 -0.264 4.680 1.00 0.00 C ATOM 26 O CYS A 3 16.822 -1.128 3.964 1.00 0.00 O ATOM 27 CB CYS A 3 15.786 1.634 4.178 1.00 0.00 C ATOM 28 SG CYS A 3 15.128 1.093 2.580 1.00 0.00 S ATOM 0 H CYS A 3 17.407 1.217 2.205 1.00 0.00 H new ATOM 0 HA CYS A 3 17.730 1.807 5.076 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.203 1.198 4.989 1.00 0.00 H new ATOM 0 HB3 CYS A 3 15.701 2.717 4.270 1.00 0.00 H new ATOM 33 N HIS A 4 17.963 -0.546 5.814 1.00 0.00 N ATOM 34 CA HIS A 4 18.097 -1.921 6.277 1.00 0.00 C ATOM 35 C HIS A 4 16.730 -2.524 6.588 1.00 0.00 C ATOM 36 O HIS A 4 16.576 -3.744 6.632 1.00 0.00 O ATOM 37 CB HIS A 4 18.972 -1.959 7.531 1.00 0.00 C ATOM 38 CG HIS A 4 18.361 -1.093 8.599 1.00 0.00 C ATOM 39 ND1 HIS A 4 17.338 -1.543 9.421 1.00 0.00 N ATOM 40 CD2 HIS A 4 18.615 0.197 8.992 1.00 0.00 C ATOM 41 CE1 HIS A 4 17.018 -0.539 10.257 1.00 0.00 C ATOM 42 NE2 HIS A 4 17.765 0.544 10.038 1.00 0.00 N ATOM 0 H HIS A 4 18.387 0.153 6.424 1.00 0.00 H new ATOM 0 HA HIS A 4 18.563 -2.508 5.486 1.00 0.00 H new ATOM 0 HB2 HIS A 4 19.067 -2.984 7.890 1.00 0.00 H new ATOM 0 HB3 HIS A 4 19.977 -1.609 7.296 1.00 0.00 H new ATOM 0 HD2 HIS A 4 19.361 0.845 8.556 1.00 0.00 H new ATOM 0 HE1 HIS A 4 16.250 -0.602 11.013 1.00 0.00 H new ATOM 0 HE2 HIS A 4 17.722 1.436 10.531 1.00 0.00 H new ATOM 50 N ASN A 5 15.739 -1.663 6.804 1.00 0.00 N ATOM 51 CA ASN A 5 14.392 -2.129 7.108 1.00 0.00 C ATOM 52 C ASN A 5 13.824 -2.932 5.940 1.00 0.00 C ATOM 53 O ASN A 5 14.050 -2.594 4.778 1.00 0.00 O ATOM 54 CB ASN A 5 13.480 -0.936 7.402 1.00 0.00 C ATOM 55 CG ASN A 5 12.115 -1.427 7.874 1.00 0.00 C ATOM 56 OD1 ASN A 5 11.872 -2.631 7.925 1.00 0.00 O ATOM 57 ND2 ASN A 5 11.207 -0.560 8.231 1.00 0.00 N ATOM 0 H ASN A 5 15.843 -0.649 6.774 1.00 0.00 H new ATOM 0 HA ASN A 5 14.441 -2.773 7.986 1.00 0.00 H new ATOM 0 HB2 ASN A 5 13.931 -0.302 8.165 1.00 0.00 H new ATOM 0 HB3 ASN A 5 13.366 -0.325 6.506 1.00 0.00 H new ATOM 0 HD21 ASN A 5 10.294 -0.881 8.553 1.00 0.00 H new ATOM 0 HD22 ASN A 5 11.410 0.439 8.188 1.00 0.00 H new ATOM 64 N HIS A 6 13.088 -3.994 6.259 1.00 0.00 N ATOM 65 CA HIS A 6 12.490 -4.843 5.231 1.00 0.00 C ATOM 66 C HIS A 6 11.327 -4.129 4.557 1.00 0.00 C ATOM 67 O HIS A 6 10.184 -4.581 4.624 1.00 0.00 O ATOM 68 CB HIS A 6 12.004 -6.157 5.846 1.00 0.00 C ATOM 69 CG HIS A 6 13.183 -6.933 6.364 1.00 0.00 C ATOM 70 ND1 HIS A 6 13.916 -7.791 5.559 1.00 0.00 N ATOM 71 CD2 HIS A 6 13.771 -6.990 7.602 1.00 0.00 C ATOM 72 CE1 HIS A 6 14.893 -8.323 6.313 1.00 0.00 C ATOM 73 NE2 HIS A 6 14.851 -7.869 7.569 1.00 0.00 N ATOM 0 H HIS A 6 12.892 -4.286 7.216 1.00 0.00 H new ATOM 0 HA HIS A 6 13.251 -5.059 4.481 1.00 0.00 H new ATOM 0 HB2 HIS A 6 11.304 -5.955 6.656 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.468 -6.744 5.100 1.00 0.00 H new ATOM 0 HD2 HIS A 6 13.446 -6.437 8.471 1.00 0.00 H new ATOM 0 HE1 HIS A 6 15.623 -9.031 5.948 1.00 0.00 H new ATOM 0 HE2 HIS A 6 15.475 -8.113 8.338 1.00 0.00 H new ATOM 81 N ALA A 7 11.625 -3.007 3.910 1.00 0.00 N ATOM 82 CA ALA A 7 10.593 -2.235 3.230 1.00 0.00 C ATOM 83 C ALA A 7 9.507 -1.800 4.211 1.00 0.00 C ATOM 84 O ALA A 7 9.217 -2.497 5.184 1.00 0.00 O ATOM 85 CB ALA A 7 9.970 -3.069 2.109 1.00 0.00 C ATOM 0 H ALA A 7 12.564 -2.615 3.843 1.00 0.00 H new ATOM 0 HA ALA A 7 11.056 -1.344 2.806 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.200 -2.485 1.606 1.00 0.00 H new ATOM 0 HB2 ALA A 7 10.741 -3.347 1.391 1.00 0.00 H new ATOM 0 HB3 ALA A 7 9.525 -3.970 2.530 1.00 0.00 H new ATOM 91 N PRO A 8 8.905 -0.663 3.969 1.00 0.00 N ATOM 92 CA PRO A 8 9.241 0.198 2.798 1.00 0.00 C ATOM 93 C PRO A 8 10.636 0.794 2.917 1.00 0.00 C ATOM 94 O PRO A 8 11.138 1.013 4.021 1.00 0.00 O ATOM 95 CB PRO A 8 8.179 1.301 2.822 1.00 0.00 C ATOM 96 CG PRO A 8 7.649 1.330 4.217 1.00 0.00 C ATOM 97 CD PRO A 8 7.835 -0.086 4.783 1.00 0.00 C ATOM 0 HA PRO A 8 9.243 -0.369 1.867 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.610 2.264 2.548 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.384 1.093 2.106 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.185 2.063 4.821 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.597 1.617 4.227 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.108 -0.060 5.838 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.917 -0.669 4.705 1.00 0.00 H new HETATM 105 N DAL A 9 11.247 1.047 1.767 1.00 0.00 N HETATM 106 CA DAL A 9 12.594 1.614 1.715 1.00 0.00 C HETATM 107 CB DAL A 9 13.373 1.265 2.986 1.00 0.00 C HETATM 108 C DAL A 9 12.540 3.127 1.548 1.00 0.00 C HETATM 109 O DAL A 9 11.498 3.690 1.211 1.00 0.00 O HETATM 0 HB3 DAL A 9 12.853 1.669 3.854 1.00 0.00 H new HETATM 0 HB2 DAL A 9 13.449 0.182 3.080 1.00 0.00 H new HETATM 0 HA DAL A 9 13.104 1.184 0.853 1.00 0.00 H new HETATM 0 H2 DAL A 9 10.602 1.193 0.990 1.00 0.00 H new ATOM 114 N MET A 10 13.675 3.778 1.780 1.00 0.00 N ATOM 115 CA MET A 10 13.756 5.228 1.648 1.00 0.00 C ATOM 116 C MET A 10 13.403 5.651 0.223 1.00 0.00 C ATOM 117 O MET A 10 12.477 6.431 0.008 1.00 0.00 O ATOM 118 CB MET A 10 15.167 5.704 1.996 1.00 0.00 C ATOM 119 CG MET A 10 15.401 7.093 1.399 1.00 0.00 C ATOM 120 SD MET A 10 16.663 6.989 0.106 1.00 0.00 S ATOM 121 CE MET A 10 15.797 7.975 -1.139 1.00 0.00 C ATOM 0 H MET A 10 14.547 3.328 2.059 1.00 0.00 H new ATOM 0 HA MET A 10 13.044 5.683 2.336 1.00 0.00 H new ATOM 0 HB2 MET A 10 15.295 5.736 3.078 1.00 0.00 H new ATOM 0 HB3 MET A 10 15.905 5.001 1.609 1.00 0.00 H new ATOM 0 HG2 MET A 10 14.472 7.484 0.984 1.00 0.00 H new ATOM 0 HG3 MET A 10 15.719 7.786 2.178 1.00 0.00 H new ATOM 0 HE1 MET A 10 16.039 7.600 -2.133 1.00 0.00 H new ATOM 0 HE2 MET A 10 14.722 7.904 -0.976 1.00 0.00 H new ATOM 0 HE3 MET A 10 16.108 9.017 -1.059 1.00 0.00 H new ATOM 131 N PRO A 11 14.119 5.144 -0.747 1.00 0.00 N ATOM 132 CA PRO A 11 13.877 5.469 -2.184 1.00 0.00 C ATOM 133 C PRO A 11 12.569 4.860 -2.694 1.00 0.00 C ATOM 134 O PRO A 11 12.393 3.640 -2.696 1.00 0.00 O ATOM 135 CB PRO A 11 15.082 4.864 -2.904 1.00 0.00 C ATOM 136 CG PRO A 11 15.564 3.767 -2.010 1.00 0.00 C ATOM 137 CD PRO A 11 15.240 4.206 -0.580 1.00 0.00 C ATOM 0 HA PRO A 11 13.776 6.541 -2.352 1.00 0.00 H new ATOM 0 HB2 PRO A 11 14.802 4.478 -3.884 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.860 5.611 -3.065 1.00 0.00 H new ATOM 0 HG2 PRO A 11 15.070 2.825 -2.249 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.635 3.606 -2.134 1.00 0.00 H new ATOM 0 HD2 PRO A 11 14.962 3.358 0.046 1.00 0.00 H new ATOM 0 HD3 PRO A 11 16.096 4.686 -0.105 1.00 0.00 H new ATOM 145 N PRO A 12 11.655 5.691 -3.114 1.00 0.00 N ATOM 146 CA PRO A 12 10.323 5.243 -3.618 1.00 0.00 C ATOM 147 C PRO A 12 10.421 4.413 -4.896 1.00 0.00 C ATOM 148 O PRO A 12 10.401 4.952 -6.001 1.00 0.00 O ATOM 149 CB PRO A 12 9.572 6.552 -3.875 1.00 0.00 C ATOM 150 CG PRO A 12 10.628 7.594 -4.031 1.00 0.00 C ATOM 151 CD PRO A 12 11.795 7.154 -3.156 1.00 0.00 C ATOM 0 HA PRO A 12 9.824 4.588 -2.904 1.00 0.00 H new ATOM 0 HB2 PRO A 12 8.955 6.481 -4.771 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.905 6.791 -3.047 1.00 0.00 H new ATOM 0 HG2 PRO A 12 10.935 7.683 -5.073 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.258 8.572 -3.723 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.752 7.454 -3.582 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.738 7.592 -2.160 1.00 0.00 H new HETATM 159 N DAL A 13 10.510 3.095 -4.733 1.00 0.00 N HETATM 160 CA DAL A 13 10.584 2.199 -5.883 1.00 0.00 C HETATM 161 CB DAL A 13 9.958 0.847 -5.529 1.00 0.00 C HETATM 162 C DAL A 13 12.016 1.968 -6.358 1.00 0.00 C HETATM 163 O DAL A 13 12.261 1.813 -7.554 1.00 0.00 O HETATM 0 HB3 DAL A 13 10.498 0.404 -4.692 1.00 0.00 H new HETATM 0 HA DAL A 13 10.036 2.680 -6.693 1.00 0.00 H new HETATM 0 H DAL A 13 10.084 2.774 -3.863 1.00 0.00 H new ATOM 168 N TYR A 14 12.950 1.941 -5.420 1.00 0.00 N ATOM 169 CA TYR A 14 14.347 1.709 -5.761 1.00 0.00 C ATOM 170 C TYR A 14 14.513 0.340 -6.408 1.00 0.00 C ATOM 171 O TYR A 14 15.178 0.197 -7.435 1.00 0.00 O ATOM 172 CB TYR A 14 15.198 1.773 -4.498 1.00 0.00 C ATOM 173 CG TYR A 14 16.647 1.553 -4.848 1.00 0.00 C ATOM 174 CD1 TYR A 14 17.446 2.640 -5.216 1.00 0.00 C ATOM 175 CD2 TYR A 14 17.191 0.265 -4.804 1.00 0.00 C ATOM 176 CE1 TYR A 14 18.792 2.442 -5.536 1.00 0.00 C ATOM 177 CE2 TYR A 14 18.539 0.065 -5.126 1.00 0.00 C ATOM 178 CZ TYR A 14 19.340 1.154 -5.493 1.00 0.00 C ATOM 179 OH TYR A 14 20.668 0.957 -5.810 1.00 0.00 O ATOM 0 H TYR A 14 12.770 2.075 -4.425 1.00 0.00 H new ATOM 0 HA TYR A 14 14.669 2.478 -6.464 1.00 0.00 H new ATOM 0 HB2 TYR A 14 15.074 2.742 -4.014 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.867 1.016 -3.787 1.00 0.00 H new ATOM 0 HD1 TYR A 14 17.023 3.633 -5.253 1.00 0.00 H new ATOM 0 HD2 TYR A 14 16.572 -0.574 -4.522 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.410 3.282 -5.816 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.961 -0.929 -5.091 1.00 0.00 H new ATOM 0 HH TYR A 14 20.886 0.005 -5.728 1.00 0.00 H new ATOM 189 N TRP A 15 13.900 -0.662 -5.793 1.00 0.00 N ATOM 190 CA TRP A 15 13.976 -2.026 -6.300 1.00 0.00 C ATOM 191 C TRP A 15 13.000 -2.203 -7.457 1.00 0.00 C ATOM 192 O TRP A 15 12.893 -3.286 -8.035 1.00 0.00 O ATOM 193 CB TRP A 15 13.632 -3.019 -5.184 1.00 0.00 C ATOM 194 CG TRP A 15 13.968 -2.419 -3.854 1.00 0.00 C ATOM 195 CD1 TRP A 15 15.109 -2.638 -3.161 1.00 0.00 C ATOM 196 CD2 TRP A 15 13.173 -1.498 -3.053 1.00 0.00 C ATOM 197 NE1 TRP A 15 15.064 -1.910 -1.985 1.00 0.00 N ATOM 198 CE2 TRP A 15 13.890 -1.192 -1.873 1.00 0.00 C ATOM 199 CE3 TRP A 15 11.911 -0.906 -3.236 1.00 0.00 C ATOM 200 CZ2 TRP A 15 13.372 -0.327 -0.908 1.00 0.00 C ATOM 201 CZ3 TRP A 15 11.387 -0.035 -2.267 1.00 0.00 C ATOM 202 CH2 TRP A 15 12.117 0.253 -1.105 1.00 0.00 C ATOM 0 H TRP A 15 13.345 -0.557 -4.944 1.00 0.00 H new ATOM 0 HA TRP A 15 14.990 -2.216 -6.650 1.00 0.00 H new ATOM 0 HB2 TRP A 15 12.572 -3.272 -5.223 1.00 0.00 H new ATOM 0 HB3 TRP A 15 14.186 -3.947 -5.326 1.00 0.00 H new ATOM 0 HD1 TRP A 15 15.922 -3.276 -3.474 1.00 0.00 H new ATOM 0 HE1 TRP A 15 15.807 -1.905 -1.286 1.00 0.00 H new ATOM 0 HE3 TRP A 15 11.341 -1.122 -4.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 13.938 -0.108 -0.015 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 10.417 0.415 -2.418 1.00 0.00 H new ATOM 0 HH2 TRP A 15 11.709 0.923 -0.363 1.00 0.00 H new ATOM 213 N GLU A 16 12.284 -1.130 -7.781 1.00 0.00 N ATOM 214 CA GLU A 16 11.311 -1.167 -8.868 1.00 0.00 C ATOM 215 C GLU A 16 10.476 -2.440 -8.789 1.00 0.00 C ATOM 216 O GLU A 16 9.904 -2.880 -9.785 1.00 0.00 O ATOM 217 CB GLU A 16 12.021 -1.093 -10.221 1.00 0.00 C ATOM 218 CG GLU A 16 12.925 -2.314 -10.401 1.00 0.00 C ATOM 219 CD GLU A 16 13.589 -2.272 -11.772 1.00 0.00 C ATOM 220 OE1 GLU A 16 12.968 -1.766 -12.694 1.00 0.00 O ATOM 221 OE2 GLU A 16 14.710 -2.741 -11.883 1.00 0.00 O1- ATOM 0 H GLU A 16 12.359 -0.229 -7.309 1.00 0.00 H new ATOM 0 HA GLU A 16 10.651 -0.305 -8.769 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.287 -1.051 -11.025 1.00 0.00 H new ATOM 0 HB3 GLU A 16 12.612 -0.179 -10.282 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.685 -2.333 -9.620 1.00 0.00 H new ATOM 0 HG3 GLU A 16 12.340 -3.228 -10.299 1.00 0.00 H new ATOM 228 N GLY A 17 10.413 -3.025 -7.597 1.00 0.00 N ATOM 229 CA GLY A 17 9.644 -4.246 -7.396 1.00 0.00 C ATOM 230 C GLY A 17 8.605 -4.063 -6.297 1.00 0.00 C ATOM 231 O GLY A 17 7.665 -4.849 -6.178 1.00 0.00 O ATOM 0 H GLY A 17 10.882 -2.676 -6.761 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.149 -4.525 -8.326 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.315 -5.064 -7.134 1.00 0.00 H new ATOM 235 N GLU A 18 8.783 -3.020 -5.491 1.00 0.00 N ATOM 236 CA GLU A 18 7.856 -2.742 -4.400 1.00 0.00 C ATOM 237 C GLU A 18 7.099 -1.443 -4.654 1.00 0.00 C ATOM 238 O GLU A 18 5.966 -1.456 -5.136 1.00 0.00 O ATOM 239 CB GLU A 18 8.623 -2.632 -3.081 1.00 0.00 C ATOM 240 CG GLU A 18 9.269 -3.978 -2.752 1.00 0.00 C ATOM 241 CD GLU A 18 8.190 -5.035 -2.542 1.00 0.00 C ATOM 242 OE1 GLU A 18 7.056 -4.655 -2.303 1.00 0.00 O ATOM 243 OE2 GLU A 18 8.516 -6.208 -2.625 1.00 0.00 O1- ATOM 0 H GLU A 18 9.555 -2.358 -5.572 1.00 0.00 H new ATOM 0 HA GLU A 18 7.140 -3.562 -4.341 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.387 -1.859 -3.156 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.947 -2.335 -2.279 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.933 -4.280 -3.562 1.00 0.00 H new ATOM 0 HG3 GLU A 18 9.881 -3.888 -1.855 1.00 0.00 H new ATOM 250 N CYS A 19 7.729 -0.322 -4.322 1.00 0.00 N ATOM 251 CA CYS A 19 7.107 0.981 -4.517 1.00 0.00 C ATOM 252 C CYS A 19 5.607 0.908 -4.245 1.00 0.00 C ATOM 253 O CYS A 19 4.858 1.511 -4.995 1.00 0.00 O ATOM 254 CB CYS A 19 7.344 1.462 -5.948 1.00 0.00 C ATOM 255 SG CYS A 19 8.645 0.460 -6.713 1.00 0.00 S ATOM 256 OXT CYS A 19 5.230 0.247 -3.290 1.00 0.00 O ATOM 0 H CYS A 19 8.665 -0.289 -3.919 1.00 0.00 H new ATOM 0 HA CYS A 19 7.557 1.685 -3.817 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.423 1.385 -6.526 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.633 2.513 -5.947 1.00 0.00 H new TER 261 CYS A 19