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+ 134:sc= 0.0117 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -3.42! C(o=-3.4!,f=-2.4!) USER MOD Single : A 5 ASN : amide:sc= -0.0207 K(o=-0.021,f=-1.8!) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl 159:sc= -2.83 (180deg=-4.72!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 21.080 -1.979 1.370 1.00 0.00 N ATOM 2 CA ALA A 1 19.829 -1.186 1.205 1.00 0.00 C ATOM 3 C ALA A 1 19.953 0.123 1.979 1.00 0.00 C ATOM 4 O ALA A 1 20.426 0.140 3.115 1.00 0.00 O ATOM 5 CB ALA A 1 18.643 -1.994 1.735 1.00 0.00 C ATOM 0 H1 ALA A 1 20.839 -2.967 1.586 1.00 0.00 H new ATOM 0 H2 ALA A 1 21.633 -1.942 0.490 1.00 0.00 H new ATOM 0 H3 ALA A 1 21.643 -1.582 2.149 1.00 0.00 H new ATOM 0 HA ALA A 1 19.670 -0.965 0.150 1.00 0.00 H new ATOM 0 HB1 ALA A 1 17.727 -1.416 1.615 1.00 0.00 H new ATOM 0 HB2 ALA A 1 18.559 -2.926 1.177 1.00 0.00 H new ATOM 0 HB3 ALA A 1 18.797 -2.216 2.791 1.00 0.00 H new ATOM 13 N ALA A 2 19.523 1.216 1.357 1.00 0.00 N ATOM 14 CA ALA A 2 19.589 2.524 1.999 1.00 0.00 C ATOM 15 C ALA A 2 18.694 2.562 3.232 1.00 0.00 C ATOM 16 O ALA A 2 19.045 3.158 4.249 1.00 0.00 O ATOM 17 CB ALA A 2 19.152 3.610 1.015 1.00 0.00 C ATOM 0 H ALA A 2 19.128 1.223 0.417 1.00 0.00 H new ATOM 0 HA ALA A 2 20.619 2.705 2.307 1.00 0.00 H new ATOM 0 HB1 ALA A 2 19.204 4.584 1.502 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.812 3.602 0.148 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.128 3.419 0.694 1.00 0.00 H new ATOM 23 N CYS A 3 17.533 1.922 3.134 1.00 0.00 N ATOM 24 CA CYS A 3 16.593 1.891 4.249 1.00 0.00 C ATOM 25 C CYS A 3 17.181 1.124 5.432 1.00 0.00 C ATOM 26 O CYS A 3 16.962 1.485 6.589 1.00 0.00 O ATOM 27 CB CYS A 3 15.284 1.235 3.807 1.00 0.00 C ATOM 28 SG CYS A 3 14.470 2.292 2.585 1.00 0.00 S ATOM 0 H CYS A 3 17.222 1.422 2.301 1.00 0.00 H new ATOM 0 HA CYS A 3 16.398 2.916 4.563 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.482 0.252 3.380 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.631 1.084 4.667 1.00 0.00 H new ATOM 33 N HIS A 4 17.924 0.064 5.129 1.00 0.00 N ATOM 34 CA HIS A 4 18.544 -0.763 6.162 1.00 0.00 C ATOM 35 C HIS A 4 17.505 -1.651 6.843 1.00 0.00 C ATOM 36 O HIS A 4 17.826 -2.735 7.327 1.00 0.00 O ATOM 37 CB HIS A 4 19.225 0.119 7.212 1.00 0.00 C ATOM 38 CG HIS A 4 20.237 1.006 6.542 1.00 0.00 C ATOM 39 ND1 HIS A 4 21.412 0.510 6.002 1.00 0.00 N ATOM 40 CD2 HIS A 4 20.261 2.360 6.315 1.00 0.00 C ATOM 41 CE1 HIS A 4 22.089 1.549 5.480 1.00 0.00 C ATOM 42 NE2 HIS A 4 21.431 2.700 5.643 1.00 0.00 N ATOM 0 H HIS A 4 18.112 -0.244 4.175 1.00 0.00 H new ATOM 0 HA HIS A 4 19.290 -1.396 5.682 1.00 0.00 H new ATOM 0 HB2 HIS A 4 18.482 0.725 7.731 1.00 0.00 H new ATOM 0 HB3 HIS A 4 19.711 -0.502 7.964 1.00 0.00 H new ATOM 0 HD2 HIS A 4 19.490 3.055 6.613 1.00 0.00 H new ATOM 0 HE1 HIS A 4 23.047 1.463 4.989 1.00 0.00 H new ATOM 0 HE2 HIS A 4 21.724 3.629 5.340 1.00 0.00 H new ATOM 50 N ASN A 5 16.261 -1.184 6.873 1.00 0.00 N ATOM 51 CA ASN A 5 15.181 -1.939 7.495 1.00 0.00 C ATOM 52 C ASN A 5 14.418 -2.745 6.448 1.00 0.00 C ATOM 53 O ASN A 5 13.317 -3.228 6.706 1.00 0.00 O ATOM 54 CB ASN A 5 14.220 -0.984 8.203 1.00 0.00 C ATOM 55 CG ASN A 5 14.892 -0.388 9.435 1.00 0.00 C ATOM 56 OD1 ASN A 5 15.862 -0.950 9.946 1.00 0.00 O ATOM 57 ND2 ASN A 5 14.439 0.724 9.943 1.00 0.00 N ATOM 0 H ASN A 5 15.977 -0.289 6.475 1.00 0.00 H new ATOM 0 HA ASN A 5 15.614 -2.626 8.222 1.00 0.00 H new ATOM 0 HB2 ASN A 5 13.918 -0.188 7.522 1.00 0.00 H new ATOM 0 HB3 ASN A 5 13.314 -1.516 8.494 1.00 0.00 H new ATOM 0 HD21 ASN A 5 14.888 1.130 10.764 1.00 0.00 H new ATOM 0 HD22 ASN A 5 13.636 1.188 9.519 1.00 0.00 H new ATOM 64 N HIS A 6 15.012 -2.879 5.266 1.00 0.00 N ATOM 65 CA HIS A 6 14.383 -3.623 4.180 1.00 0.00 C ATOM 66 C HIS A 6 13.187 -2.856 3.625 1.00 0.00 C ATOM 67 O HIS A 6 13.139 -2.541 2.436 1.00 0.00 O ATOM 68 CB HIS A 6 13.927 -4.997 4.677 1.00 0.00 C ATOM 69 CG HIS A 6 13.204 -5.716 3.570 1.00 0.00 C ATOM 70 ND1 HIS A 6 13.871 -6.296 2.502 1.00 0.00 N ATOM 71 CD2 HIS A 6 11.870 -5.954 3.351 1.00 0.00 C ATOM 72 CE1 HIS A 6 12.946 -6.850 1.698 1.00 0.00 C ATOM 73 NE2 HIS A 6 11.708 -6.669 2.169 1.00 0.00 N ATOM 0 H HIS A 6 15.924 -2.484 5.036 1.00 0.00 H new ATOM 0 HA HIS A 6 15.117 -3.753 3.385 1.00 0.00 H new ATOM 0 HB2 HIS A 6 14.787 -5.581 5.004 1.00 0.00 H new ATOM 0 HB3 HIS A 6 13.272 -4.884 5.541 1.00 0.00 H new ATOM 0 HD2 HIS A 6 11.067 -5.634 3.999 1.00 0.00 H new ATOM 0 HE1 HIS A 6 13.175 -7.377 0.784 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.833 -6.987 1.752 1.00 0.00 H new ATOM 81 N ALA A 7 12.223 -2.556 4.490 1.00 0.00 N ATOM 82 CA ALA A 7 11.035 -1.825 4.066 1.00 0.00 C ATOM 83 C ALA A 7 10.084 -1.614 5.242 1.00 0.00 C ATOM 84 O ALA A 7 10.173 -2.304 6.257 1.00 0.00 O ATOM 85 CB ALA A 7 10.316 -2.596 2.958 1.00 0.00 C ATOM 0 H ALA A 7 12.240 -2.805 5.479 1.00 0.00 H new ATOM 0 HA ALA A 7 11.347 -0.851 3.688 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.430 -2.044 2.647 1.00 0.00 H new ATOM 0 HB2 ALA A 7 10.985 -2.718 2.106 1.00 0.00 H new ATOM 0 HB3 ALA A 7 10.020 -3.577 3.330 1.00 0.00 H new ATOM 91 N PRO A 8 9.179 -0.679 5.114 1.00 0.00 N ATOM 92 CA PRO A 8 9.054 0.168 3.894 1.00 0.00 C ATOM 93 C PRO A 8 10.269 1.068 3.692 1.00 0.00 C ATOM 94 O PRO A 8 10.845 1.573 4.655 1.00 0.00 O ATOM 95 CB PRO A 8 7.787 0.995 4.140 1.00 0.00 C ATOM 96 CG PRO A 8 7.576 0.978 5.618 1.00 0.00 C ATOM 97 CD PRO A 8 8.177 -0.330 6.129 1.00 0.00 C ATOM 0 HA PRO A 8 8.996 -0.433 2.987 1.00 0.00 H new ATOM 0 HB2 PRO A 8 7.907 2.014 3.773 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.932 0.567 3.617 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.058 1.835 6.088 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.515 1.037 5.859 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.631 -0.204 7.112 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.419 -1.107 6.226 1.00 0.00 H new HETATM 105 N DAL A 9 10.648 1.253 2.429 1.00 0.00 N HETATM 106 CA DAL A 9 11.799 2.084 2.082 1.00 0.00 C HETATM 107 CB DAL A 9 12.791 2.145 3.243 1.00 0.00 C HETATM 108 C DAL A 9 11.354 3.494 1.715 1.00 0.00 C HETATM 109 O DAL A 9 10.187 3.726 1.399 1.00 0.00 O HETATM 0 HB3 DAL A 9 12.301 2.571 4.119 1.00 0.00 H new HETATM 0 HB2 DAL A 9 13.141 1.139 3.476 1.00 0.00 H new HETATM 0 HA DAL A 9 12.290 1.632 1.220 1.00 0.00 H new HETATM 0 H2 DAL A 9 9.896 1.115 1.753 1.00 0.00 H new ATOM 114 N MET A 10 12.295 4.430 1.753 1.00 0.00 N ATOM 115 CA MET A 10 11.998 5.814 1.413 1.00 0.00 C ATOM 116 C MET A 10 12.053 6.015 -0.100 1.00 0.00 C ATOM 117 O MET A 10 11.212 6.705 -0.673 1.00 0.00 O ATOM 118 CB MET A 10 13.001 6.748 2.094 1.00 0.00 C ATOM 119 CG MET A 10 12.793 8.177 1.588 1.00 0.00 C ATOM 120 SD MET A 10 14.384 8.871 1.073 1.00 0.00 S ATOM 121 CE MET A 10 14.447 8.108 -0.566 1.00 0.00 C ATOM 0 H MET A 10 13.265 4.256 2.015 1.00 0.00 H new ATOM 0 HA MET A 10 10.993 6.048 1.763 1.00 0.00 H new ATOM 0 HB2 MET A 10 12.872 6.711 3.176 1.00 0.00 H new ATOM 0 HB3 MET A 10 14.019 6.421 1.884 1.00 0.00 H new ATOM 0 HG2 MET A 10 12.095 8.180 0.751 1.00 0.00 H new ATOM 0 HG3 MET A 10 12.353 8.792 2.373 1.00 0.00 H new ATOM 0 HE1 MET A 10 15.132 8.669 -1.202 1.00 0.00 H new ATOM 0 HE2 MET A 10 14.796 7.079 -0.475 1.00 0.00 H new ATOM 0 HE3 MET A 10 13.451 8.116 -1.009 1.00 0.00 H new ATOM 131 N PRO A 11 13.022 5.420 -0.754 1.00 0.00 N ATOM 132 CA PRO A 11 13.184 5.532 -2.235 1.00 0.00 C ATOM 133 C PRO A 11 11.957 5.009 -2.982 1.00 0.00 C ATOM 134 O PRO A 11 11.706 3.804 -3.023 1.00 0.00 O ATOM 135 CB PRO A 11 14.421 4.676 -2.541 1.00 0.00 C ATOM 136 CG PRO A 11 15.138 4.522 -1.241 1.00 0.00 C ATOM 137 CD PRO A 11 14.068 4.575 -0.157 1.00 0.00 C ATOM 0 HA PRO A 11 13.296 6.567 -2.557 1.00 0.00 H new ATOM 0 HB2 PRO A 11 14.135 3.706 -2.948 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.057 5.158 -3.284 1.00 0.00 H new ATOM 0 HG2 PRO A 11 15.682 3.578 -1.206 1.00 0.00 H new ATOM 0 HG3 PRO A 11 15.871 5.317 -1.104 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.692 3.581 0.086 1.00 0.00 H new ATOM 0 HD3 PRO A 11 14.453 5.005 0.768 1.00 0.00 H new ATOM 145 N PRO A 12 11.194 5.898 -3.558 1.00 0.00 N ATOM 146 CA PRO A 12 9.954 5.545 -4.315 1.00 0.00 C ATOM 147 C PRO A 12 10.227 4.663 -5.532 1.00 0.00 C ATOM 148 O PRO A 12 10.418 5.160 -6.643 1.00 0.00 O ATOM 149 CB PRO A 12 9.381 6.900 -4.747 1.00 0.00 C ATOM 150 CG PRO A 12 10.068 7.924 -3.903 1.00 0.00 C ATOM 151 CD PRO A 12 11.432 7.345 -3.548 1.00 0.00 C ATOM 0 HA PRO A 12 9.271 4.961 -3.699 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.563 7.081 -5.806 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.302 6.933 -4.599 1.00 0.00 H new ATOM 0 HG2 PRO A 12 10.174 8.865 -4.443 1.00 0.00 H new ATOM 0 HG3 PRO A 12 9.490 8.137 -3.003 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.193 7.633 -4.273 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.775 7.690 -2.572 1.00 0.00 H new HETATM 159 N DAL A 13 10.226 3.353 -5.314 1.00 0.00 N HETATM 160 CA DAL A 13 10.453 2.400 -6.395 1.00 0.00 C HETATM 161 CB DAL A 13 10.041 1.001 -5.938 1.00 0.00 C HETATM 162 C DAL A 13 11.911 2.379 -6.830 1.00 0.00 C HETATM 163 O DAL A 13 12.217 2.072 -7.982 1.00 0.00 O HETATM 0 HB3 DAL A 13 10.634 0.713 -5.070 1.00 0.00 H new HETATM 0 HA DAL A 13 9.850 2.712 -7.248 1.00 0.00 H new HETATM 0 H DAL A 13 9.845 3.033 -4.424 1.00 0.00 H new ATOM 168 N TYR A 14 12.809 2.695 -5.908 1.00 0.00 N ATOM 169 CA TYR A 14 14.232 2.695 -6.223 1.00 0.00 C ATOM 170 C TYR A 14 14.674 1.298 -6.640 1.00 0.00 C ATOM 171 O TYR A 14 15.395 1.129 -7.623 1.00 0.00 O ATOM 172 CB TYR A 14 15.039 3.150 -5.007 1.00 0.00 C ATOM 173 CG TYR A 14 16.513 3.053 -5.312 1.00 0.00 C ATOM 174 CD1 TYR A 14 17.118 3.991 -6.157 1.00 0.00 C ATOM 175 CD2 TYR A 14 17.278 2.025 -4.746 1.00 0.00 C ATOM 176 CE1 TYR A 14 18.488 3.902 -6.436 1.00 0.00 C ATOM 177 CE2 TYR A 14 18.646 1.935 -5.025 1.00 0.00 C ATOM 178 CZ TYR A 14 19.252 2.873 -5.870 1.00 0.00 C ATOM 179 OH TYR A 14 20.602 2.784 -6.146 1.00 0.00 O ATOM 0 H TYR A 14 12.583 2.952 -4.947 1.00 0.00 H new ATOM 0 HA TYR A 14 14.409 3.387 -7.047 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.778 4.176 -4.748 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.795 2.531 -4.144 1.00 0.00 H new ATOM 0 HD1 TYR A 14 16.528 4.783 -6.594 1.00 0.00 H new ATOM 0 HD2 TYR A 14 16.811 1.301 -4.094 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.955 4.626 -7.087 1.00 0.00 H new ATOM 0 HE2 TYR A 14 19.235 1.142 -4.589 1.00 0.00 H new ATOM 0 HH TYR A 14 20.983 2.015 -5.673 1.00 0.00 H new ATOM 189 N TRP A 15 14.230 0.303 -5.884 1.00 0.00 N ATOM 190 CA TRP A 15 14.575 -1.084 -6.172 1.00 0.00 C ATOM 191 C TRP A 15 13.696 -1.621 -7.297 1.00 0.00 C ATOM 192 O TRP A 15 13.837 -2.770 -7.715 1.00 0.00 O ATOM 193 CB TRP A 15 14.380 -1.942 -4.918 1.00 0.00 C ATOM 194 CG TRP A 15 14.567 -1.094 -3.701 1.00 0.00 C ATOM 195 CD1 TRP A 15 15.702 -1.020 -2.970 1.00 0.00 C ATOM 196 CD2 TRP A 15 13.611 -0.197 -3.067 1.00 0.00 C ATOM 197 NE1 TRP A 15 15.502 -0.134 -1.926 1.00 0.00 N ATOM 198 CE2 TRP A 15 14.228 0.399 -1.943 1.00 0.00 C ATOM 199 CE3 TRP A 15 12.279 0.154 -3.357 1.00 0.00 C ATOM 200 CZ2 TRP A 15 13.548 1.312 -1.135 1.00 0.00 C ATOM 201 CZ3 TRP A 15 11.592 1.072 -2.546 1.00 0.00 C ATOM 202 CH2 TRP A 15 12.226 1.648 -1.437 1.00 0.00 C ATOM 0 H TRP A 15 13.631 0.429 -5.068 1.00 0.00 H new ATOM 0 HA TRP A 15 15.619 -1.127 -6.481 1.00 0.00 H new ATOM 0 HB2 TRP A 15 13.383 -2.383 -4.917 1.00 0.00 H new ATOM 0 HB3 TRP A 15 15.093 -2.766 -4.913 1.00 0.00 H new ATOM 0 HD1 TRP A 15 16.614 -1.563 -3.168 1.00 0.00 H new ATOM 0 HE1 TRP A 15 16.210 0.097 -1.229 1.00 0.00 H new ATOM 0 HE3 TRP A 15 11.782 -0.286 -4.209 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 14.041 1.756 -0.282 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 10.571 1.335 -2.778 1.00 0.00 H new ATOM 0 HH2 TRP A 15 11.692 2.352 -0.816 1.00 0.00 H new ATOM 213 N GLU A 16 12.784 -0.781 -7.775 1.00 0.00 N ATOM 214 CA GLU A 16 11.876 -1.172 -8.847 1.00 0.00 C ATOM 215 C GLU A 16 11.225 -2.514 -8.532 1.00 0.00 C ATOM 216 O GLU A 16 10.944 -3.305 -9.432 1.00 0.00 O ATOM 217 CB GLU A 16 12.627 -1.251 -10.180 1.00 0.00 C ATOM 218 CG GLU A 16 13.488 -2.516 -10.226 1.00 0.00 C ATOM 219 CD GLU A 16 14.922 -2.187 -9.821 1.00 0.00 C ATOM 220 OE1 GLU A 16 15.372 -1.099 -10.138 1.00 0.00 O ATOM 221 OE2 GLU A 16 15.548 -3.029 -9.198 1.00 0.00 O1- ATOM 0 H GLU A 16 12.654 0.173 -7.438 1.00 0.00 H new ATOM 0 HA GLU A 16 11.095 -0.416 -8.929 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.917 -1.255 -11.007 1.00 0.00 H new ATOM 0 HB3 GLU A 16 13.256 -0.369 -10.305 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.076 -3.271 -9.556 1.00 0.00 H new ATOM 0 HG3 GLU A 16 13.473 -2.939 -11.230 1.00 0.00 H new ATOM 228 N GLY A 17 10.986 -2.762 -7.248 1.00 0.00 N ATOM 229 CA GLY A 17 10.365 -4.010 -6.825 1.00 0.00 C ATOM 230 C GLY A 17 9.339 -3.768 -5.722 1.00 0.00 C ATOM 231 O GLY A 17 8.225 -4.290 -5.773 1.00 0.00 O ATOM 0 H GLY A 17 11.211 -2.120 -6.488 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.881 -4.486 -7.678 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.131 -4.698 -6.468 1.00 0.00 H new ATOM 235 N GLU A 18 9.724 -2.981 -4.722 1.00 0.00 N ATOM 236 CA GLU A 18 8.828 -2.685 -3.609 1.00 0.00 C ATOM 237 C GLU A 18 7.624 -1.878 -4.081 1.00 0.00 C ATOM 238 O GLU A 18 6.483 -2.180 -3.729 1.00 0.00 O ATOM 239 CB GLU A 18 9.577 -1.889 -2.540 1.00 0.00 C ATOM 240 CG GLU A 18 10.697 -2.747 -1.950 1.00 0.00 C ATOM 241 CD GLU A 18 10.106 -3.958 -1.237 1.00 0.00 C ATOM 242 OE1 GLU A 18 8.930 -3.917 -0.915 1.00 0.00 O ATOM 243 OE2 GLU A 18 10.838 -4.910 -1.024 1.00 0.00 O1- ATOM 0 H GLU A 18 10.642 -2.540 -4.659 1.00 0.00 H new ATOM 0 HA GLU A 18 8.478 -3.630 -3.193 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.992 -0.980 -2.974 1.00 0.00 H new ATOM 0 HB3 GLU A 18 8.889 -1.581 -1.753 1.00 0.00 H new ATOM 0 HG2 GLU A 18 11.371 -3.074 -2.742 1.00 0.00 H new ATOM 0 HG3 GLU A 18 11.289 -2.156 -1.251 1.00 0.00 H new ATOM 250 N CYS A 19 7.885 -0.851 -4.883 1.00 0.00 N ATOM 251 CA CYS A 19 6.815 -0.006 -5.399 1.00 0.00 C ATOM 252 C CYS A 19 5.724 -0.857 -6.038 1.00 0.00 C ATOM 253 O CYS A 19 4.598 -0.391 -6.104 1.00 0.00 O ATOM 254 CB CYS A 19 7.376 0.970 -6.435 1.00 0.00 C ATOM 255 SG CYS A 19 8.895 0.287 -7.143 1.00 0.00 S ATOM 256 OXT CYS A 19 6.030 -1.964 -6.450 1.00 0.00 O ATOM 0 H CYS A 19 8.821 -0.585 -5.188 1.00 0.00 H new ATOM 0 HA CYS A 19 6.385 0.553 -4.568 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.642 1.145 -7.221 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.580 1.934 -5.969 1.00 0.00 H new TER 261 CYS A 19