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= -3.04! C(o=-3!,f=-1.7!) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 HIS : no HD1:sc= -0.122 X(o=-0.12,f=-0.014) USER MOD Single : A 10 MET CE :methyl -165:sc= -0.605 (180deg=-2!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 20.207 -0.758 4.127 1.00 0.00 N ATOM 2 CA ALA A 1 21.437 0.060 3.927 1.00 0.00 C ATOM 3 C ALA A 1 21.047 1.451 3.442 1.00 0.00 C ATOM 4 O ALA A 1 21.452 2.458 4.022 1.00 0.00 O ATOM 5 CB ALA A 1 22.336 -0.621 2.892 1.00 0.00 C ATOM 0 H1 ALA A 1 20.472 -1.708 4.458 1.00 0.00 H new ATOM 0 H2 ALA A 1 19.598 -0.302 4.836 1.00 0.00 H new ATOM 0 H3 ALA A 1 19.692 -0.836 3.227 1.00 0.00 H new ATOM 0 HA ALA A 1 21.978 0.149 4.869 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.236 -0.025 2.744 1.00 0.00 H new ATOM 0 HB2 ALA A 1 22.612 -1.614 3.247 1.00 0.00 H new ATOM 0 HB3 ALA A 1 21.800 -0.710 1.947 1.00 0.00 H new ATOM 13 N ALA A 2 20.258 1.499 2.373 1.00 0.00 N ATOM 14 CA ALA A 2 19.820 2.775 1.816 1.00 0.00 C ATOM 15 C ALA A 2 19.026 3.565 2.850 1.00 0.00 C ATOM 16 O ALA A 2 19.235 4.766 3.024 1.00 0.00 O ATOM 17 CB ALA A 2 18.948 2.533 0.583 1.00 0.00 C ATOM 0 H ALA A 2 19.911 0.677 1.878 1.00 0.00 H new ATOM 0 HA ALA A 2 20.702 3.349 1.533 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.625 3.490 0.173 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.523 1.991 -0.168 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.074 1.945 0.865 1.00 0.00 H new ATOM 23 N CYS A 3 18.117 2.882 3.537 1.00 0.00 N ATOM 24 CA CYS A 3 17.297 3.529 4.556 1.00 0.00 C ATOM 25 C CYS A 3 17.259 2.683 5.822 1.00 0.00 C ATOM 26 O CYS A 3 18.083 2.854 6.720 1.00 0.00 O ATOM 27 CB CYS A 3 15.873 3.732 4.033 1.00 0.00 C ATOM 28 SG CYS A 3 15.483 2.442 2.824 1.00 0.00 S ATOM 0 H CYS A 3 17.930 1.888 3.409 1.00 0.00 H new ATOM 0 HA CYS A 3 17.737 4.498 4.790 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.163 3.698 4.859 1.00 0.00 H new ATOM 0 HB3 CYS A 3 15.780 4.716 3.573 1.00 0.00 H new ATOM 33 N HIS A 4 16.298 1.768 5.886 1.00 0.00 N ATOM 34 CA HIS A 4 16.167 0.898 7.047 1.00 0.00 C ATOM 35 C HIS A 4 15.608 -0.464 6.641 1.00 0.00 C ATOM 36 O HIS A 4 14.428 -0.588 6.317 1.00 0.00 O ATOM 37 CB HIS A 4 15.240 1.546 8.077 1.00 0.00 C ATOM 38 CG HIS A 4 15.531 3.021 8.156 1.00 0.00 C ATOM 39 ND1 HIS A 4 16.403 3.554 9.090 1.00 0.00 N ATOM 40 CD2 HIS A 4 15.071 4.086 7.420 1.00 0.00 C ATOM 41 CE1 HIS A 4 16.440 4.886 8.898 1.00 0.00 C ATOM 42 NE2 HIS A 4 15.646 5.263 7.892 1.00 0.00 N ATOM 0 H HIS A 4 15.605 1.611 5.155 1.00 0.00 H new ATOM 0 HA HIS A 4 17.155 0.753 7.483 1.00 0.00 H new ATOM 0 HB2 HIS A 4 14.199 1.384 7.798 1.00 0.00 H new ATOM 0 HB3 HIS A 4 15.384 1.083 9.053 1.00 0.00 H new ATOM 0 HD2 HIS A 4 14.371 4.020 6.601 1.00 0.00 H new ATOM 0 HE1 HIS A 4 17.038 5.567 9.485 1.00 0.00 H new ATOM 0 HE2 HIS A 4 15.494 6.210 7.544 1.00 0.00 H new ATOM 50 N ASN A 5 16.461 -1.484 6.664 1.00 0.00 N ATOM 51 CA ASN A 5 16.035 -2.831 6.300 1.00 0.00 C ATOM 52 C ASN A 5 15.502 -2.858 4.870 1.00 0.00 C ATOM 53 O ASN A 5 15.690 -1.908 4.111 1.00 0.00 O ATOM 54 CB ASN A 5 14.948 -3.310 7.263 1.00 0.00 C ATOM 55 CG ASN A 5 15.573 -4.119 8.395 1.00 0.00 C ATOM 56 OD1 ASN A 5 15.638 -3.650 9.531 1.00 0.00 O ATOM 57 ND2 ASN A 5 16.037 -5.315 8.151 1.00 0.00 N ATOM 0 H ASN A 5 17.443 -1.405 6.928 1.00 0.00 H new ATOM 0 HA ASN A 5 16.897 -3.496 6.365 1.00 0.00 H new ATOM 0 HB2 ASN A 5 14.409 -2.455 7.671 1.00 0.00 H new ATOM 0 HB3 ASN A 5 14.220 -3.920 6.728 1.00 0.00 H new ATOM 0 HD21 ASN A 5 16.455 -5.863 8.903 1.00 0.00 H new ATOM 0 HD22 ASN A 5 15.982 -5.701 7.208 1.00 0.00 H new ATOM 64 N HIS A 6 14.836 -3.954 4.512 1.00 0.00 N ATOM 65 CA HIS A 6 14.279 -4.096 3.169 1.00 0.00 C ATOM 66 C HIS A 6 12.840 -3.592 3.134 1.00 0.00 C ATOM 67 O HIS A 6 11.907 -4.316 3.482 1.00 0.00 O ATOM 68 CB HIS A 6 14.320 -5.564 2.735 1.00 0.00 C ATOM 69 CG HIS A 6 15.738 -5.953 2.424 1.00 0.00 C ATOM 70 ND1 HIS A 6 16.107 -7.264 2.169 1.00 0.00 N ATOM 71 CD2 HIS A 6 16.890 -5.212 2.322 1.00 0.00 C ATOM 72 CE1 HIS A 6 17.431 -7.273 1.928 1.00 0.00 C ATOM 73 NE2 HIS A 6 17.958 -6.047 2.008 1.00 0.00 N ATOM 0 H HIS A 6 14.670 -4.750 5.127 1.00 0.00 H new ATOM 0 HA HIS A 6 14.880 -3.500 2.481 1.00 0.00 H new ATOM 0 HB2 HIS A 6 13.922 -6.200 3.526 1.00 0.00 H new ATOM 0 HB3 HIS A 6 13.690 -5.713 1.858 1.00 0.00 H new ATOM 0 HD2 HIS A 6 16.957 -4.143 2.464 1.00 0.00 H new ATOM 0 HE1 HIS A 6 17.999 -8.162 1.698 1.00 0.00 H new ATOM 0 HE2 HIS A 6 18.933 -5.781 1.869 1.00 0.00 H new ATOM 81 N ALA A 7 12.670 -2.346 2.711 1.00 0.00 N ATOM 82 CA ALA A 7 11.344 -1.749 2.633 1.00 0.00 C ATOM 83 C ALA A 7 10.656 -1.786 3.996 1.00 0.00 C ATOM 84 O ALA A 7 10.747 -2.777 4.723 1.00 0.00 O ATOM 85 CB ALA A 7 10.491 -2.497 1.607 1.00 0.00 C ATOM 0 H ALA A 7 13.430 -1.732 2.418 1.00 0.00 H new ATOM 0 HA ALA A 7 11.454 -0.710 2.323 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.501 -2.043 1.556 1.00 0.00 H new ATOM 0 HB2 ALA A 7 10.967 -2.441 0.628 1.00 0.00 H new ATOM 0 HB3 ALA A 7 10.396 -3.541 1.905 1.00 0.00 H new ATOM 91 N PRO A 8 9.970 -0.727 4.349 1.00 0.00 N ATOM 92 CA PRO A 8 9.848 0.480 3.488 1.00 0.00 C ATOM 93 C PRO A 8 11.138 1.289 3.460 1.00 0.00 C ATOM 94 O PRO A 8 11.660 1.680 4.503 1.00 0.00 O ATOM 95 CB PRO A 8 8.717 1.285 4.128 1.00 0.00 C ATOM 96 CG PRO A 8 8.642 0.830 5.549 1.00 0.00 C ATOM 97 CD PRO A 8 9.239 -0.579 5.612 1.00 0.00 C ATOM 0 HA PRO A 8 9.647 0.218 2.449 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.918 2.355 4.071 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.773 1.110 3.612 1.00 0.00 H new ATOM 0 HG2 PRO A 8 9.193 1.510 6.199 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.609 0.825 5.896 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.902 -0.691 6.470 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.461 -1.336 5.711 1.00 0.00 H new HETATM 105 N DAL A 9 11.634 1.529 2.252 1.00 0.00 N HETATM 106 CA DAL A 9 12.866 2.288 2.059 1.00 0.00 C HETATM 107 CB DAL A 9 13.755 2.197 3.302 1.00 0.00 C HETATM 108 C DAL A 9 12.562 3.751 1.758 1.00 0.00 C HETATM 109 O DAL A 9 11.403 4.146 1.639 1.00 0.00 O HETATM 0 HB3 DAL A 9 13.221 2.603 4.161 1.00 0.00 H new HETATM 0 HB2 DAL A 9 14.009 1.154 3.492 1.00 0.00 H new HETATM 0 HA DAL A 9 13.393 1.855 1.209 1.00 0.00 H new HETATM 0 H2 DAL A 9 10.936 1.493 1.509 1.00 0.00 H new ATOM 114 N MET A 10 13.618 4.551 1.631 1.00 0.00 N ATOM 115 CA MET A 10 13.460 5.969 1.339 1.00 0.00 C ATOM 116 C MET A 10 12.892 6.162 -0.066 1.00 0.00 C ATOM 117 O MET A 10 11.764 6.626 -0.231 1.00 0.00 O ATOM 118 CB MET A 10 14.811 6.678 1.453 1.00 0.00 C ATOM 119 CG MET A 10 14.964 7.264 2.858 1.00 0.00 C ATOM 120 SD MET A 10 16.281 8.507 2.851 1.00 0.00 S ATOM 121 CE MET A 10 17.409 7.639 1.734 1.00 0.00 C ATOM 0 H MET A 10 14.585 4.242 1.725 1.00 0.00 H new ATOM 0 HA MET A 10 12.766 6.399 2.061 1.00 0.00 H new ATOM 0 HB2 MET A 10 15.620 5.976 1.250 1.00 0.00 H new ATOM 0 HB3 MET A 10 14.882 7.470 0.708 1.00 0.00 H new ATOM 0 HG2 MET A 10 14.025 7.715 3.180 1.00 0.00 H new ATOM 0 HG3 MET A 10 15.199 6.473 3.570 1.00 0.00 H new ATOM 0 HE1 MET A 10 18.399 8.092 1.792 1.00 0.00 H new ATOM 0 HE2 MET A 10 17.473 6.590 2.024 1.00 0.00 H new ATOM 0 HE3 MET A 10 17.036 7.711 0.712 1.00 0.00 H new ATOM 131 N PRO A 11 13.649 5.811 -1.069 1.00 0.00 N ATOM 132 CA PRO A 11 13.216 5.938 -2.493 1.00 0.00 C ATOM 133 C PRO A 11 12.028 5.033 -2.813 1.00 0.00 C ATOM 134 O PRO A 11 12.164 3.814 -2.927 1.00 0.00 O ATOM 135 CB PRO A 11 14.452 5.524 -3.293 1.00 0.00 C ATOM 136 CG PRO A 11 15.268 4.696 -2.354 1.00 0.00 C ATOM 137 CD PRO A 11 15.004 5.250 -0.959 1.00 0.00 C ATOM 0 HA PRO A 11 12.875 6.946 -2.728 1.00 0.00 H new ATOM 0 HB2 PRO A 11 14.174 4.955 -4.180 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.010 6.396 -3.635 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.985 3.645 -2.415 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.328 4.756 -2.603 1.00 0.00 H new ATOM 0 HD2 PRO A 11 15.056 4.470 -0.200 1.00 0.00 H new ATOM 0 HD3 PRO A 11 15.734 6.012 -0.684 1.00 0.00 H new ATOM 145 N PRO A 12 10.871 5.608 -2.948 1.00 0.00 N ATOM 146 CA PRO A 12 9.615 4.855 -3.249 1.00 0.00 C ATOM 147 C PRO A 12 9.643 4.180 -4.618 1.00 0.00 C ATOM 148 O PRO A 12 9.268 4.780 -5.625 1.00 0.00 O ATOM 149 CB PRO A 12 8.516 5.925 -3.192 1.00 0.00 C ATOM 150 CG PRO A 12 9.132 7.096 -2.502 1.00 0.00 C ATOM 151 CD PRO A 12 10.618 7.047 -2.824 1.00 0.00 C ATOM 0 HA PRO A 12 9.462 4.040 -2.542 1.00 0.00 H new ATOM 0 HB2 PRO A 12 8.178 6.193 -4.193 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.644 5.563 -2.647 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.689 8.029 -2.850 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.965 7.045 -1.426 1.00 0.00 H new ATOM 0 HD2 PRO A 12 10.851 7.580 -3.746 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.219 7.498 -2.034 1.00 0.00 H new HETATM 159 N DAL A 13 10.080 2.924 -4.644 1.00 0.00 N HETATM 160 CA DAL A 13 10.140 2.172 -5.894 1.00 0.00 C HETATM 161 CB DAL A 13 9.411 0.836 -5.734 1.00 0.00 C HETATM 162 C DAL A 13 11.586 1.918 -6.306 1.00 0.00 C HETATM 163 O DAL A 13 11.863 1.581 -7.457 1.00 0.00 O HETATM 0 HB3 DAL A 13 9.885 0.255 -4.942 1.00 0.00 H new HETATM 0 HA DAL A 13 9.655 2.762 -6.671 1.00 0.00 H new HETATM 0 H DAL A 13 9.598 2.531 -3.835 1.00 0.00 H new ATOM 168 N TYR A 14 12.501 2.085 -5.363 1.00 0.00 N ATOM 169 CA TYR A 14 13.915 1.871 -5.644 1.00 0.00 C ATOM 170 C TYR A 14 14.163 0.426 -6.047 1.00 0.00 C ATOM 171 O TYR A 14 14.826 0.151 -7.048 1.00 0.00 O ATOM 172 CB TYR A 14 14.737 2.194 -4.400 1.00 0.00 C ATOM 173 CG TYR A 14 16.202 2.018 -4.698 1.00 0.00 C ATOM 174 CD1 TYR A 14 16.970 3.121 -5.081 1.00 0.00 C ATOM 175 CD2 TYR A 14 16.792 0.755 -4.591 1.00 0.00 C ATOM 176 CE1 TYR A 14 18.332 2.964 -5.355 1.00 0.00 C ATOM 177 CE2 TYR A 14 18.155 0.595 -4.866 1.00 0.00 C ATOM 178 CZ TYR A 14 18.927 1.701 -5.248 1.00 0.00 C ATOM 179 OH TYR A 14 20.271 1.545 -5.519 1.00 0.00 O ATOM 0 H TYR A 14 12.294 2.365 -4.404 1.00 0.00 H new ATOM 0 HA TYR A 14 14.211 2.524 -6.465 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.542 3.217 -4.079 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.442 1.541 -3.578 1.00 0.00 H new ATOM 0 HD1 TYR A 14 16.511 4.095 -5.165 1.00 0.00 H new ATOM 0 HD2 TYR A 14 16.197 -0.096 -4.296 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.925 3.817 -5.649 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.612 -0.380 -4.784 1.00 0.00 H new ATOM 0 HH TYR A 14 20.523 0.606 -5.396 1.00 0.00 H new ATOM 189 N TRP A 15 13.619 -0.491 -5.259 1.00 0.00 N ATOM 190 CA TRP A 15 13.775 -1.913 -5.529 1.00 0.00 C ATOM 191 C TRP A 15 13.135 -2.259 -6.868 1.00 0.00 C ATOM 192 O TRP A 15 13.230 -3.392 -7.342 1.00 0.00 O ATOM 193 CB TRP A 15 13.109 -2.733 -4.418 1.00 0.00 C ATOM 194 CG TRP A 15 13.159 -1.968 -3.131 1.00 0.00 C ATOM 195 CD1 TRP A 15 14.092 -2.127 -2.164 1.00 0.00 C ATOM 196 CD2 TRP A 15 12.253 -0.929 -2.660 1.00 0.00 C ATOM 197 NE1 TRP A 15 13.816 -1.248 -1.131 1.00 0.00 N ATOM 198 CE2 TRP A 15 12.691 -0.488 -1.391 1.00 0.00 C ATOM 199 CE3 TRP A 15 11.104 -0.333 -3.210 1.00 0.00 C ATOM 200 CZ2 TRP A 15 12.015 0.510 -0.691 1.00 0.00 C ATOM 201 CZ3 TRP A 15 10.421 0.673 -2.508 1.00 0.00 C ATOM 202 CH2 TRP A 15 10.875 1.093 -1.252 1.00 0.00 C ATOM 0 H TRP A 15 13.067 -0.276 -4.429 1.00 0.00 H new ATOM 0 HA TRP A 15 14.838 -2.151 -5.564 1.00 0.00 H new ATOM 0 HB2 TRP A 15 12.075 -2.951 -4.683 1.00 0.00 H new ATOM 0 HB3 TRP A 15 13.617 -3.690 -4.304 1.00 0.00 H new ATOM 0 HD1 TRP A 15 14.916 -2.825 -2.193 1.00 0.00 H new ATOM 0 HE1 TRP A 15 14.375 -1.170 -0.281 1.00 0.00 H new ATOM 0 HE3 TRP A 15 10.745 -0.651 -4.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 12.369 0.830 0.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 9.540 1.125 -2.939 1.00 0.00 H new ATOM 0 HH2 TRP A 15 10.345 1.867 -0.717 1.00 0.00 H new ATOM 213 N GLU A 16 12.479 -1.271 -7.470 1.00 0.00 N ATOM 214 CA GLU A 16 11.816 -1.471 -8.755 1.00 0.00 C ATOM 215 C GLU A 16 11.114 -2.824 -8.786 1.00 0.00 C ATOM 216 O GLU A 16 11.450 -3.692 -9.589 1.00 0.00 O ATOM 217 CB GLU A 16 12.837 -1.389 -9.893 1.00 0.00 C ATOM 218 CG GLU A 16 12.136 -1.614 -11.236 1.00 0.00 C ATOM 219 CD GLU A 16 13.142 -1.507 -12.375 1.00 0.00 C ATOM 220 OE1 GLU A 16 14.329 -1.521 -12.092 1.00 0.00 O ATOM 221 OE2 GLU A 16 12.713 -1.413 -13.513 1.00 0.00 O1- ATOM 0 H GLU A 16 12.392 -0.328 -7.091 1.00 0.00 H new ATOM 0 HA GLU A 16 11.072 -0.686 -8.887 1.00 0.00 H new ATOM 0 HB2 GLU A 16 13.325 -0.415 -9.886 1.00 0.00 H new ATOM 0 HB3 GLU A 16 13.616 -2.137 -9.749 1.00 0.00 H new ATOM 0 HG2 GLU A 16 11.664 -2.596 -11.249 1.00 0.00 H new ATOM 0 HG3 GLU A 16 11.344 -0.877 -11.370 1.00 0.00 H new ATOM 228 N GLY A 17 10.139 -2.994 -7.901 1.00 0.00 N ATOM 229 CA GLY A 17 9.395 -4.245 -7.831 1.00 0.00 C ATOM 230 C GLY A 17 8.344 -4.196 -6.728 1.00 0.00 C ATOM 231 O GLY A 17 7.194 -4.584 -6.934 1.00 0.00 O ATOM 0 H GLY A 17 9.847 -2.287 -7.227 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.913 -4.439 -8.789 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.082 -5.071 -7.647 1.00 0.00 H new ATOM 235 N GLU A 18 8.747 -3.713 -5.557 1.00 0.00 N ATOM 236 CA GLU A 18 7.832 -3.613 -4.425 1.00 0.00 C ATOM 237 C GLU A 18 6.699 -2.640 -4.734 1.00 0.00 C ATOM 238 O GLU A 18 5.553 -2.861 -4.343 1.00 0.00 O ATOM 239 CB GLU A 18 8.587 -3.135 -3.185 1.00 0.00 C ATOM 240 CG GLU A 18 9.574 -4.215 -2.737 1.00 0.00 C ATOM 241 CD GLU A 18 8.813 -5.455 -2.283 1.00 0.00 C ATOM 242 OE1 GLU A 18 7.602 -5.371 -2.160 1.00 0.00 O ATOM 243 OE2 GLU A 18 9.453 -6.471 -2.064 1.00 0.00 O1- ATOM 0 H GLU A 18 9.695 -3.387 -5.367 1.00 0.00 H new ATOM 0 HA GLU A 18 7.409 -4.600 -4.238 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.120 -2.210 -3.405 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.884 -2.914 -2.381 1.00 0.00 H new ATOM 0 HG2 GLU A 18 10.245 -4.469 -3.557 1.00 0.00 H new ATOM 0 HG3 GLU A 18 10.193 -3.839 -1.923 1.00 0.00 H new ATOM 250 N CYS A 19 7.030 -1.561 -5.435 1.00 0.00 N ATOM 251 CA CYS A 19 6.033 -0.556 -5.787 1.00 0.00 C ATOM 252 C CYS A 19 5.349 -0.914 -7.103 1.00 0.00 C ATOM 253 O CYS A 19 5.991 -0.796 -8.134 1.00 0.00 O ATOM 254 CB CYS A 19 6.699 0.814 -5.912 1.00 0.00 C ATOM 255 SG CYS A 19 8.135 0.690 -7.009 1.00 0.00 S ATOM 256 OXT CYS A 19 4.193 -1.300 -7.061 1.00 0.00 O ATOM 0 H CYS A 19 7.973 -1.360 -5.768 1.00 0.00 H new ATOM 0 HA CYS A 19 5.281 -0.525 -4.999 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.989 1.541 -6.306 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.008 1.171 -4.930 1.00 0.00 H new TER 261 CYS A 19