USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=1 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= -3.43! C(o=-3.4!,f=-2.1!) USER MOD Single : A 5 ASN : amide:sc= -4.89! K(o=-4.9!,f=-2.2) USER MOD Single : A 6 HIS : no HD1:sc= -0.587 K(o=-0.59,f=-1.5) 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 21.667 4.636 1.190 1.00 0.00 N ATOM 2 CA ALA A 1 20.849 4.187 0.028 1.00 0.00 C ATOM 3 C ALA A 1 19.808 3.179 0.499 1.00 0.00 C ATOM 4 O ALA A 1 18.613 3.475 0.533 1.00 0.00 O ATOM 5 CB ALA A 1 21.763 3.541 -1.016 1.00 0.00 C ATOM 0 H1 ALA A 1 22.378 5.324 0.869 1.00 0.00 H new ATOM 0 H2 ALA A 1 21.049 5.081 1.898 1.00 0.00 H new ATOM 0 H3 ALA A 1 22.146 3.816 1.615 1.00 0.00 H new ATOM 0 HA ALA A 1 20.342 5.043 -0.417 1.00 0.00 H new ATOM 0 HB1 ALA A 1 21.167 3.212 -1.867 1.00 0.00 H new ATOM 0 HB2 ALA A 1 22.503 4.268 -1.351 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.270 2.683 -0.575 1.00 0.00 H new ATOM 13 N ALA A 2 20.268 1.986 0.861 1.00 0.00 N ATOM 14 CA ALA A 2 19.367 0.940 1.327 1.00 0.00 C ATOM 15 C ALA A 2 18.741 1.326 2.663 1.00 0.00 C ATOM 16 O ALA A 2 19.383 1.960 3.501 1.00 0.00 O ATOM 17 CB ALA A 2 20.129 -0.378 1.481 1.00 0.00 C ATOM 0 H ALA A 2 21.253 1.721 0.841 1.00 0.00 H new ATOM 0 HA ALA A 2 18.574 0.817 0.589 1.00 0.00 H new ATOM 0 HB1 ALA A 2 19.447 -1.154 1.830 1.00 0.00 H new ATOM 0 HB2 ALA A 2 20.549 -0.670 0.519 1.00 0.00 H new ATOM 0 HB3 ALA A 2 20.934 -0.250 2.205 1.00 0.00 H new ATOM 23 N CYS A 3 17.486 0.940 2.853 1.00 0.00 N ATOM 24 CA CYS A 3 16.777 1.247 4.088 1.00 0.00 C ATOM 25 C CYS A 3 17.451 0.563 5.275 1.00 0.00 C ATOM 26 O CYS A 3 17.390 1.055 6.401 1.00 0.00 O ATOM 27 CB CYS A 3 15.319 0.793 3.977 1.00 0.00 C ATOM 28 SG CYS A 3 14.514 1.716 2.642 1.00 0.00 S ATOM 0 H CYS A 3 16.940 0.415 2.170 1.00 0.00 H new ATOM 0 HA CYS A 3 16.804 2.325 4.249 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.272 -0.277 3.776 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.799 0.963 4.920 1.00 0.00 H new ATOM 33 N HIS A 4 18.086 -0.576 5.009 1.00 0.00 N ATOM 34 CA HIS A 4 18.771 -1.332 6.055 1.00 0.00 C ATOM 35 C HIS A 4 17.759 -2.038 6.950 1.00 0.00 C ATOM 36 O HIS A 4 18.117 -2.623 7.972 1.00 0.00 O ATOM 37 CB HIS A 4 19.642 -0.402 6.906 1.00 0.00 C ATOM 38 CG HIS A 4 20.677 0.256 6.037 1.00 0.00 C ATOM 39 ND1 HIS A 4 21.789 -0.425 5.566 1.00 0.00 N ATOM 40 CD2 HIS A 4 20.787 1.534 5.549 1.00 0.00 C ATOM 41 CE1 HIS A 4 22.513 0.439 4.832 1.00 0.00 C ATOM 42 NE2 HIS A 4 21.947 1.648 4.789 1.00 0.00 N ATOM 0 H HIS A 4 18.141 -0.995 4.081 1.00 0.00 H new ATOM 0 HA HIS A 4 19.406 -2.076 5.575 1.00 0.00 H new ATOM 0 HB2 HIS A 4 19.022 0.355 7.386 1.00 0.00 H new ATOM 0 HB3 HIS A 4 20.127 -0.968 7.701 1.00 0.00 H new ATOM 0 HD2 HIS A 4 20.080 2.331 5.728 1.00 0.00 H new ATOM 0 HE1 HIS A 4 23.439 0.186 4.338 1.00 0.00 H new ATOM 0 HE2 HIS A 4 22.291 2.476 4.304 1.00 0.00 H new ATOM 50 N ASN A 5 16.493 -1.976 6.555 1.00 0.00 N ATOM 51 CA ASN A 5 15.428 -2.611 7.321 1.00 0.00 C ATOM 52 C ASN A 5 14.286 -3.020 6.398 1.00 0.00 C ATOM 53 O ASN A 5 14.294 -2.703 5.209 1.00 0.00 O ATOM 54 CB ASN A 5 14.907 -1.646 8.388 1.00 0.00 C ATOM 55 CG ASN A 5 15.923 -1.518 9.518 1.00 0.00 C ATOM 56 OD1 ASN A 5 16.054 -0.451 10.119 1.00 0.00 O ATOM 57 ND2 ASN A 5 16.649 -2.550 9.851 1.00 0.00 N ATOM 0 H ASN A 5 16.180 -1.494 5.712 1.00 0.00 H new ATOM 0 HA ASN A 5 15.829 -3.502 7.805 1.00 0.00 H new ATOM 0 HB2 ASN A 5 14.719 -0.668 7.945 1.00 0.00 H new ATOM 0 HB3 ASN A 5 13.956 -2.005 8.782 1.00 0.00 H new ATOM 0 HD21 ASN A 5 17.326 -2.474 10.610 1.00 0.00 H new ATOM 0 HD22 ASN A 5 16.539 -3.433 9.352 1.00 0.00 H new ATOM 64 N HIS A 6 13.307 -3.727 6.951 1.00 0.00 N ATOM 65 CA HIS A 6 12.166 -4.174 6.160 1.00 0.00 C ATOM 66 C HIS A 6 11.312 -2.982 5.738 1.00 0.00 C ATOM 67 O HIS A 6 11.082 -2.061 6.521 1.00 0.00 O ATOM 68 CB HIS A 6 11.316 -5.149 6.975 1.00 0.00 C ATOM 69 CG HIS A 6 10.634 -4.406 8.090 1.00 0.00 C ATOM 70 ND1 HIS A 6 9.310 -4.006 8.011 1.00 0.00 N ATOM 71 CD2 HIS A 6 11.082 -3.978 9.316 1.00 0.00 C ATOM 72 CE1 HIS A 6 9.009 -3.369 9.157 1.00 0.00 C ATOM 73 NE2 HIS A 6 10.055 -3.324 9.988 1.00 0.00 N ATOM 0 H HIS A 6 13.279 -4.001 7.933 1.00 0.00 H new ATOM 0 HA HIS A 6 12.538 -4.677 5.267 1.00 0.00 H new ATOM 0 HB2 HIS A 6 10.574 -5.626 6.334 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.943 -5.943 7.382 1.00 0.00 H new ATOM 0 HD2 HIS A 6 12.080 -4.127 9.700 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.040 -2.946 9.379 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.092 -2.901 10.915 1.00 0.00 H new ATOM 81 N ALA A 7 10.849 -3.006 4.492 1.00 0.00 N ATOM 82 CA ALA A 7 10.025 -1.921 3.974 1.00 0.00 C ATOM 83 C ALA A 7 9.061 -1.420 5.044 1.00 0.00 C ATOM 84 O ALA A 7 8.887 -2.057 6.084 1.00 0.00 O ATOM 85 CB ALA A 7 9.234 -2.400 2.755 1.00 0.00 C ATOM 0 H ALA A 7 11.029 -3.759 3.827 1.00 0.00 H new ATOM 0 HA ALA A 7 10.681 -1.102 3.681 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.621 -1.583 2.375 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.925 -2.727 1.978 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.591 -3.232 3.042 1.00 0.00 H new ATOM 91 N PRO A 8 8.437 -0.300 4.806 1.00 0.00 N ATOM 92 CA PRO A 8 8.634 0.488 3.553 1.00 0.00 C ATOM 93 C PRO A 8 10.051 1.041 3.434 1.00 0.00 C ATOM 94 O PRO A 8 10.671 1.408 4.431 1.00 0.00 O ATOM 95 CB PRO A 8 7.609 1.620 3.664 1.00 0.00 C ATOM 96 CG PRO A 8 7.317 1.746 5.121 1.00 0.00 C ATOM 97 CD PRO A 8 7.476 0.345 5.709 1.00 0.00 C ATOM 0 HA PRO A 8 8.498 -0.125 2.662 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.007 2.551 3.261 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.705 1.389 3.100 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.002 2.448 5.596 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.308 2.125 5.285 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.848 0.380 6.733 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.527 -0.190 5.733 1.00 0.00 H new HETATM 105 N DAL A 9 10.544 1.098 2.200 1.00 0.00 N HETATM 106 CA DAL A 9 11.886 1.608 1.925 1.00 0.00 C HETATM 107 CB DAL A 9 12.798 1.438 3.145 1.00 0.00 C HETATM 108 C DAL A 9 11.825 3.079 1.522 1.00 0.00 C HETATM 109 O DAL A 9 11.038 3.459 0.655 1.00 0.00 O HETATM 0 HB3 DAL A 9 12.382 1.987 3.990 1.00 0.00 H new HETATM 0 HB2 DAL A 9 12.871 0.381 3.400 1.00 0.00 H new HETATM 0 HA DAL A 9 12.302 1.030 1.100 1.00 0.00 H new HETATM 0 H2 DAL A 9 9.824 1.143 1.479 1.00 0.00 H new ATOM 114 N MET A 10 12.658 3.904 2.149 1.00 0.00 N ATOM 115 CA MET A 10 12.681 5.328 1.836 1.00 0.00 C ATOM 116 C MET A 10 12.788 5.537 0.326 1.00 0.00 C ATOM 117 O MET A 10 12.053 6.335 -0.253 1.00 0.00 O ATOM 118 CB MET A 10 13.861 6.000 2.551 1.00 0.00 C ATOM 119 CG MET A 10 14.358 7.197 1.733 1.00 0.00 C ATOM 120 SD MET A 10 15.583 6.635 0.523 1.00 0.00 S ATOM 121 CE MET A 10 15.676 8.167 -0.438 1.00 0.00 C ATOM 0 H MET A 10 13.319 3.615 2.870 1.00 0.00 H new ATOM 0 HA MET A 10 11.752 5.781 2.183 1.00 0.00 H new ATOM 0 HB2 MET A 10 13.555 6.330 3.544 1.00 0.00 H new ATOM 0 HB3 MET A 10 14.670 5.282 2.689 1.00 0.00 H new ATOM 0 HG2 MET A 10 13.521 7.676 1.224 1.00 0.00 H new ATOM 0 HG3 MET A 10 14.799 7.944 2.393 1.00 0.00 H new ATOM 0 HE1 MET A 10 16.389 8.042 -1.253 1.00 0.00 H new ATOM 0 HE2 MET A 10 14.693 8.400 -0.847 1.00 0.00 H new ATOM 0 HE3 MET A 10 16.003 8.982 0.208 1.00 0.00 H new ATOM 131 N PRO A 11 13.684 4.832 -0.312 1.00 0.00 N ATOM 132 CA PRO A 11 13.890 4.933 -1.788 1.00 0.00 C ATOM 133 C PRO A 11 12.599 4.678 -2.563 1.00 0.00 C ATOM 134 O PRO A 11 12.131 3.543 -2.656 1.00 0.00 O ATOM 135 CB PRO A 11 14.929 3.849 -2.093 1.00 0.00 C ATOM 136 CG PRO A 11 15.612 3.567 -0.797 1.00 0.00 C ATOM 137 CD PRO A 11 14.600 3.862 0.305 1.00 0.00 C ATOM 0 HA PRO A 11 14.213 5.930 -2.086 1.00 0.00 H new ATOM 0 HB2 PRO A 11 14.454 2.951 -2.488 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.641 4.190 -2.845 1.00 0.00 H new ATOM 0 HG2 PRO A 11 15.942 2.529 -0.751 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.500 4.189 -0.684 1.00 0.00 H new ATOM 0 HD2 PRO A 11 14.075 2.960 0.619 1.00 0.00 H new ATOM 0 HD3 PRO A 11 15.082 4.275 1.191 1.00 0.00 H new ATOM 145 N PRO A 12 12.019 5.711 -3.110 1.00 0.00 N ATOM 146 CA PRO A 12 10.749 5.606 -3.885 1.00 0.00 C ATOM 147 C PRO A 12 10.893 4.748 -5.138 1.00 0.00 C ATOM 148 O PRO A 12 11.209 5.250 -6.217 1.00 0.00 O ATOM 149 CB PRO A 12 10.412 7.054 -4.255 1.00 0.00 C ATOM 150 CG PRO A 12 11.689 7.817 -4.113 1.00 0.00 C ATOM 151 CD PRO A 12 12.515 7.092 -3.053 1.00 0.00 C ATOM 0 HA PRO A 12 9.968 5.119 -3.301 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.029 7.119 -5.273 1.00 0.00 H new ATOM 0 HB3 PRO A 12 9.641 7.456 -3.598 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.224 7.856 -5.062 1.00 0.00 H new ATOM 0 HG3 PRO A 12 11.494 8.847 -3.814 1.00 0.00 H new ATOM 0 HD2 PRO A 12 13.582 7.144 -3.272 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.371 7.529 -2.065 1.00 0.00 H new HETATM 159 N DAL A 13 10.645 3.452 -4.986 1.00 0.00 N HETATM 160 CA DAL A 13 10.734 2.526 -6.109 1.00 0.00 C HETATM 161 CB DAL A 13 10.172 1.164 -5.702 1.00 0.00 C HETATM 162 C DAL A 13 12.174 2.364 -6.579 1.00 0.00 C HETATM 163 O DAL A 13 12.421 2.020 -7.735 1.00 0.00 O HETATM 0 HB3 DAL A 13 10.746 0.770 -4.863 1.00 0.00 H new HETATM 0 HA DAL A 13 10.149 2.936 -6.933 1.00 0.00 H new HETATM 0 H DAL A 13 10.249 3.141 -4.099 1.00 0.00 H new ATOM 168 N TYR A 14 13.122 2.607 -5.683 1.00 0.00 N ATOM 169 CA TYR A 14 14.531 2.474 -6.038 1.00 0.00 C ATOM 170 C TYR A 14 14.831 1.041 -6.450 1.00 0.00 C ATOM 171 O TYR A 14 15.492 0.799 -7.460 1.00 0.00 O ATOM 172 CB TYR A 14 15.408 2.865 -4.850 1.00 0.00 C ATOM 173 CG TYR A 14 16.859 2.656 -5.204 1.00 0.00 C ATOM 174 CD1 TYR A 14 17.530 3.608 -5.979 1.00 0.00 C ATOM 175 CD2 TYR A 14 17.532 1.513 -4.758 1.00 0.00 C ATOM 176 CE1 TYR A 14 18.877 3.417 -6.307 1.00 0.00 C ATOM 177 CE2 TYR A 14 18.879 1.323 -5.086 1.00 0.00 C ATOM 178 CZ TYR A 14 19.552 2.275 -5.861 1.00 0.00 C ATOM 179 OH TYR A 14 20.880 2.089 -6.184 1.00 0.00 O ATOM 0 H TYR A 14 12.947 2.893 -4.720 1.00 0.00 H new ATOM 0 HA TYR A 14 14.748 3.138 -6.875 1.00 0.00 H new ATOM 0 HB2 TYR A 14 15.234 3.908 -4.584 1.00 0.00 H new ATOM 0 HB3 TYR A 14 15.146 2.266 -3.978 1.00 0.00 H new ATOM 0 HD1 TYR A 14 17.009 4.489 -6.324 1.00 0.00 H new ATOM 0 HD2 TYR A 14 17.012 0.778 -4.161 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.396 4.152 -6.905 1.00 0.00 H new ATOM 0 HE2 TYR A 14 19.400 0.442 -4.741 1.00 0.00 H new ATOM 0 HH TYR A 14 21.196 1.247 -5.795 1.00 0.00 H new ATOM 189 N TRP A 15 14.328 0.092 -5.671 1.00 0.00 N ATOM 190 CA TRP A 15 14.535 -1.313 -5.978 1.00 0.00 C ATOM 191 C TRP A 15 13.712 -1.679 -7.203 1.00 0.00 C ATOM 192 O TRP A 15 13.804 -2.790 -7.723 1.00 0.00 O ATOM 193 CB TRP A 15 14.110 -2.181 -4.792 1.00 0.00 C ATOM 194 CG TRP A 15 14.346 -1.435 -3.521 1.00 0.00 C ATOM 195 CD1 TRP A 15 15.437 -1.564 -2.732 1.00 0.00 C ATOM 196 CD2 TRP A 15 13.491 -0.446 -2.881 1.00 0.00 C ATOM 197 NE1 TRP A 15 15.304 -0.718 -1.645 1.00 0.00 N ATOM 198 CE2 TRP A 15 14.120 -0.007 -1.694 1.00 0.00 C ATOM 199 CE3 TRP A 15 12.242 0.106 -3.215 1.00 0.00 C ATOM 200 CZ2 TRP A 15 13.530 0.946 -0.866 1.00 0.00 C ATOM 201 CZ3 TRP A 15 11.645 1.067 -2.383 1.00 0.00 C ATOM 202 CH2 TRP A 15 12.289 1.486 -1.211 1.00 0.00 C ATOM 0 H TRP A 15 13.779 0.269 -4.830 1.00 0.00 H new ATOM 0 HA TRP A 15 15.592 -1.488 -6.177 1.00 0.00 H new ATOM 0 HB2 TRP A 15 13.056 -2.446 -4.881 1.00 0.00 H new ATOM 0 HB3 TRP A 15 14.674 -3.114 -4.789 1.00 0.00 H new ATOM 0 HD1 TRP A 15 16.274 -2.220 -2.920 1.00 0.00 H new ATOM 0 HE1 TRP A 15 15.995 -0.630 -0.900 1.00 0.00 H new ATOM 0 HE3 TRP A 15 11.739 -0.211 -4.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 14.029 1.265 0.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 10.685 1.485 -2.648 1.00 0.00 H new ATOM 0 HH2 TRP A 15 11.826 2.226 -0.575 1.00 0.00 H new ATOM 213 N GLU A 16 12.905 -0.722 -7.657 1.00 0.00 N ATOM 214 CA GLU A 16 12.063 -0.937 -8.823 1.00 0.00 C ATOM 215 C GLU A 16 11.414 -2.316 -8.762 1.00 0.00 C ATOM 216 O GLU A 16 11.747 -3.212 -9.536 1.00 0.00 O ATOM 217 CB GLU A 16 12.905 -0.796 -10.093 1.00 0.00 C ATOM 218 CG GLU A 16 12.046 -1.104 -11.322 1.00 0.00 C ATOM 219 CD GLU A 16 12.873 -0.931 -12.591 1.00 0.00 C ATOM 220 OE1 GLU A 16 13.933 -0.334 -12.509 1.00 0.00 O ATOM 221 OE2 GLU A 16 12.433 -1.399 -13.629 1.00 0.00 O1- ATOM 0 H GLU A 16 12.819 0.203 -7.236 1.00 0.00 H new ATOM 0 HA GLU A 16 11.270 -0.189 -8.836 1.00 0.00 H new ATOM 0 HB2 GLU A 16 13.307 0.215 -10.163 1.00 0.00 H new ATOM 0 HB3 GLU A 16 13.756 -1.476 -10.053 1.00 0.00 H new ATOM 0 HG2 GLU A 16 11.664 -2.123 -11.263 1.00 0.00 H new ATOM 0 HG3 GLU A 16 11.182 -0.440 -11.348 1.00 0.00 H new ATOM 228 N GLY A 17 10.484 -2.470 -7.824 1.00 0.00 N ATOM 229 CA GLY A 17 9.782 -3.735 -7.650 1.00 0.00 C ATOM 230 C GLY A 17 8.861 -3.677 -6.435 1.00 0.00 C ATOM 231 O GLY A 17 7.696 -4.071 -6.509 1.00 0.00 O ATOM 0 H GLY A 17 10.200 -1.736 -7.175 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.200 -3.960 -8.544 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.503 -4.543 -7.528 1.00 0.00 H new ATOM 235 N GLU A 18 9.387 -3.179 -5.320 1.00 0.00 N ATOM 236 CA GLU A 18 8.599 -3.069 -4.098 1.00 0.00 C ATOM 237 C GLU A 18 7.480 -2.049 -4.278 1.00 0.00 C ATOM 238 O GLU A 18 6.352 -2.261 -3.834 1.00 0.00 O ATOM 239 CB GLU A 18 9.495 -2.643 -2.933 1.00 0.00 C ATOM 240 CG GLU A 18 10.522 -3.741 -2.648 1.00 0.00 C ATOM 241 CD GLU A 18 9.814 -5.011 -2.188 1.00 0.00 C ATOM 242 OE1 GLU A 18 9.504 -5.833 -3.034 1.00 0.00 O ATOM 243 OE2 GLU A 18 9.593 -5.143 -0.995 1.00 0.00 O1- ATOM 0 H GLU A 18 10.348 -2.848 -5.238 1.00 0.00 H new ATOM 0 HA GLU A 18 8.161 -4.043 -3.880 1.00 0.00 H new ATOM 0 HB2 GLU A 18 10.003 -1.709 -3.174 1.00 0.00 H new ATOM 0 HB3 GLU A 18 8.891 -2.457 -2.045 1.00 0.00 H new ATOM 0 HG2 GLU A 18 11.107 -3.945 -3.545 1.00 0.00 H new ATOM 0 HG3 GLU A 18 11.221 -3.406 -1.881 1.00 0.00 H new ATOM 250 N CYS A 19 7.804 -0.939 -4.934 1.00 0.00 N ATOM 251 CA CYS A 19 6.824 0.115 -5.172 1.00 0.00 C ATOM 252 C CYS A 19 5.645 -0.422 -5.977 1.00 0.00 C ATOM 253 O CYS A 19 4.923 -1.254 -5.451 1.00 0.00 O ATOM 254 CB CYS A 19 7.473 1.278 -5.928 1.00 0.00 C ATOM 255 SG CYS A 19 8.889 0.670 -6.878 1.00 0.00 S ATOM 256 OXT CYS A 19 5.480 0.006 -7.108 1.00 0.00 O ATOM 0 H CYS A 19 8.733 -0.747 -5.309 1.00 0.00 H new ATOM 0 HA CYS A 19 6.461 0.469 -4.207 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.747 1.742 -6.595 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.796 2.046 -5.226 1.00 0.00 H new TER 261 CYS A 19