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 HB2 : 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 Set 1.1: A 5 ASN :FLIP amide:sc= -2.32! C(o=-6.6!,f=-3.7!) USER MOD Set 1.2: A 6 HIS : no HD1:sc= -1.37 K(o=-3.7,f=-12!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -2.43 K(o=-2.4,f=-3.1!) USER MOD Single : A 10 MET CE :methyl 167:sc= -0.0234 (180deg=-0.282) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 22.090 2.282 2.417 1.00 0.00 N ATOM 2 CA ALA A 1 21.163 1.758 3.459 1.00 0.00 C ATOM 3 C ALA A 1 19.895 2.604 3.480 1.00 0.00 C ATOM 4 O ALA A 1 19.563 3.216 4.496 1.00 0.00 O ATOM 5 CB ALA A 1 21.852 1.815 4.825 1.00 0.00 C ATOM 0 H1 ALA A 1 22.956 1.706 2.401 1.00 0.00 H new ATOM 0 H2 ALA A 1 21.627 2.237 1.487 1.00 0.00 H new ATOM 0 H3 ALA A 1 22.335 3.269 2.635 1.00 0.00 H new ATOM 0 HA ALA A 1 20.900 0.725 3.233 1.00 0.00 H new ATOM 0 HB1 ALA A 1 21.176 1.432 5.590 1.00 0.00 H new ATOM 0 HB2 ALA A 1 22.756 1.206 4.802 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.115 2.847 5.057 1.00 0.00 H new ATOM 13 N ALA A 2 19.191 2.635 2.354 1.00 0.00 N ATOM 14 CA ALA A 2 17.961 3.411 2.256 1.00 0.00 C ATOM 15 C ALA A 2 16.905 2.864 3.212 1.00 0.00 C ATOM 16 O ALA A 2 16.163 3.624 3.833 1.00 0.00 O ATOM 17 CB ALA A 2 17.426 3.360 0.823 1.00 0.00 C ATOM 0 H ALA A 2 19.448 2.136 1.503 1.00 0.00 H new ATOM 0 HA ALA A 2 18.182 4.443 2.527 1.00 0.00 H new ATOM 0 HB1 ALA A 2 16.507 3.942 0.757 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.169 3.776 0.142 1.00 0.00 H new ATOM 0 HB3 ALA A 2 17.221 2.325 0.548 1.00 0.00 H new ATOM 23 N CYS A 3 16.846 1.541 3.323 1.00 0.00 N ATOM 24 CA CYS A 3 15.879 0.902 4.205 1.00 0.00 C ATOM 25 C CYS A 3 16.543 0.476 5.506 1.00 0.00 C ATOM 26 O CYS A 3 15.875 0.319 6.528 1.00 0.00 O ATOM 27 CB CYS A 3 15.268 -0.320 3.516 1.00 0.00 C ATOM 28 SG CYS A 3 13.531 0.007 3.133 1.00 0.00 S ATOM 0 H CYS A 3 17.452 0.895 2.817 1.00 0.00 H new ATOM 0 HA CYS A 3 15.091 1.621 4.431 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.816 -0.547 2.602 1.00 0.00 H new ATOM 0 HB3 CYS A 3 15.350 -1.194 4.162 1.00 0.00 H new ATOM 33 N HIS A 4 17.858 0.290 5.462 1.00 0.00 N ATOM 34 CA HIS A 4 18.602 -0.121 6.646 1.00 0.00 C ATOM 35 C HIS A 4 18.273 -1.565 7.015 1.00 0.00 C ATOM 36 O HIS A 4 19.158 -2.333 7.395 1.00 0.00 O ATOM 37 CB HIS A 4 18.261 0.799 7.821 1.00 0.00 C ATOM 38 CG HIS A 4 18.672 2.208 7.491 1.00 0.00 C ATOM 39 ND1 HIS A 4 20.001 2.581 7.375 1.00 0.00 N ATOM 40 CD2 HIS A 4 17.941 3.345 7.251 1.00 0.00 C ATOM 41 CE1 HIS A 4 20.030 3.894 7.078 1.00 0.00 C ATOM 42 NE2 HIS A 4 18.801 4.409 6.991 1.00 0.00 N ATOM 0 H HIS A 4 18.427 0.416 4.625 1.00 0.00 H new ATOM 0 HA HIS A 4 19.667 -0.050 6.425 1.00 0.00 H new ATOM 0 HB2 HIS A 4 17.192 0.760 8.029 1.00 0.00 H new ATOM 0 HB3 HIS A 4 18.773 0.461 8.722 1.00 0.00 H new ATOM 0 HD2 HIS A 4 16.863 3.405 7.262 1.00 0.00 H new ATOM 0 HE1 HIS A 4 20.937 4.461 6.928 1.00 0.00 H new ATOM 0 HE2 HIS A 4 18.547 5.374 6.780 1.00 0.00 H new ATOM 50 N ASN A 5 16.999 -1.931 6.902 1.00 0.00 N ATOM 51 CA ASN A 5 16.573 -3.288 7.227 1.00 0.00 C ATOM 52 C ASN A 5 15.628 -3.826 6.157 1.00 0.00 C ATOM 53 O ASN A 5 15.981 -4.729 5.399 1.00 0.00 O ATOM 54 CB ASN A 5 15.874 -3.303 8.587 1.00 0.00 C ATOM 55 CG ASN A 5 15.720 -4.737 9.078 1.00 0.00 C ATOM 56 OD1 ASN A 5 14.651 -5.078 9.746 1.00 0.00 O flip ATOM 57 ND2 ASN A 5 16.598 -5.570 8.849 1.00 0.00 N flip ATOM 0 H ASN A 5 16.250 -1.313 6.591 1.00 0.00 H new ATOM 0 HA ASN A 5 17.456 -3.927 7.266 1.00 0.00 H new ATOM 0 HB2 ASN A 5 16.450 -2.723 9.308 1.00 0.00 H new ATOM 0 HB3 ASN A 5 14.895 -2.830 8.507 1.00 0.00 H new ATOM 0 HD21 ASN A 5 17.432 -5.301 8.327 1.00 0.00 H new ATOM 0 HD22 ASN A 5 16.491 -6.528 9.181 1.00 0.00 H new ATOM 64 N HIS A 6 14.424 -3.263 6.101 1.00 0.00 N ATOM 65 CA HIS A 6 13.434 -3.691 5.118 1.00 0.00 C ATOM 66 C HIS A 6 12.452 -2.561 4.823 1.00 0.00 C ATOM 67 O HIS A 6 12.323 -1.618 5.606 1.00 0.00 O ATOM 68 CB HIS A 6 12.673 -4.913 5.636 1.00 0.00 C ATOM 69 CG HIS A 6 11.995 -4.571 6.933 1.00 0.00 C ATOM 70 ND1 HIS A 6 12.697 -4.433 8.120 1.00 0.00 N ATOM 71 CD2 HIS A 6 10.679 -4.335 7.247 1.00 0.00 C ATOM 72 CE1 HIS A 6 11.810 -4.127 9.083 1.00 0.00 C ATOM 73 NE2 HIS A 6 10.565 -4.054 8.605 1.00 0.00 N ATOM 0 H HIS A 6 14.112 -2.515 6.720 1.00 0.00 H new ATOM 0 HA HIS A 6 13.954 -3.955 4.197 1.00 0.00 H new ATOM 0 HB2 HIS A 6 11.934 -5.233 4.901 1.00 0.00 H new ATOM 0 HB3 HIS A 6 13.360 -5.747 5.782 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.858 -4.363 6.546 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.072 -3.960 10.117 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.714 -3.839 9.124 1.00 0.00 H new ATOM 81 N ALA A 7 11.762 -2.661 3.692 1.00 0.00 N ATOM 82 CA ALA A 7 10.795 -1.640 3.304 1.00 0.00 C ATOM 83 C ALA A 7 10.008 -1.151 4.517 1.00 0.00 C ATOM 84 O ALA A 7 9.890 -1.855 5.519 1.00 0.00 O ATOM 85 CB ALA A 7 9.830 -2.206 2.263 1.00 0.00 C ATOM 0 H ALA A 7 11.853 -3.433 3.032 1.00 0.00 H new ATOM 0 HA ALA A 7 11.339 -0.797 2.878 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.111 -1.438 1.978 1.00 0.00 H new ATOM 0 HB2 ALA A 7 10.389 -2.524 1.383 1.00 0.00 H new ATOM 0 HB3 ALA A 7 9.300 -3.060 2.684 1.00 0.00 H new ATOM 91 N PRO A 8 9.464 0.036 4.435 1.00 0.00 N ATOM 92 CA PRO A 8 9.595 0.904 3.232 1.00 0.00 C ATOM 93 C PRO A 8 11.018 1.408 3.040 1.00 0.00 C ATOM 94 O PRO A 8 11.727 1.672 4.011 1.00 0.00 O ATOM 95 CB PRO A 8 8.636 2.065 3.498 1.00 0.00 C ATOM 96 CG PRO A 8 8.446 2.101 4.978 1.00 0.00 C ATOM 97 CD PRO A 8 8.666 0.677 5.489 1.00 0.00 C ATOM 0 HA PRO A 8 9.360 0.361 2.317 1.00 0.00 H new ATOM 0 HB2 PRO A 8 9.049 3.005 3.133 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.686 1.914 2.985 1.00 0.00 H new ATOM 0 HG2 PRO A 8 9.152 2.791 5.441 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.445 2.452 5.230 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.191 0.673 6.444 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.720 0.158 5.643 1.00 0.00 H new HETATM 105 N DAL A 9 11.419 1.535 1.779 1.00 0.00 N HETATM 106 CA DAL A 9 12.760 2.005 1.438 1.00 0.00 C HETATM 107 CB DAL A 9 13.738 1.716 2.578 1.00 0.00 C HETATM 108 C DAL A 9 12.748 3.499 1.139 1.00 0.00 C HETATM 109 O DAL A 9 11.775 4.029 0.603 1.00 0.00 O HETATM 0 HB3 DAL A 9 13.405 2.226 3.482 1.00 0.00 H new HETATM 0 HB1 DAL A 9 14.731 2.073 2.305 1.00 0.00 H new HETATM 0 HA DAL A 9 13.086 1.469 0.546 1.00 0.00 H new HETATM 0 H2 DAL A 9 10.652 1.656 1.117 1.00 0.00 H new ATOM 114 N MET A 10 13.841 4.171 1.482 1.00 0.00 N ATOM 115 CA MET A 10 13.953 5.604 1.241 1.00 0.00 C ATOM 116 C MET A 10 13.453 5.945 -0.162 1.00 0.00 C ATOM 117 O MET A 10 12.436 6.620 -0.322 1.00 0.00 O ATOM 118 CB MET A 10 15.411 6.045 1.403 1.00 0.00 C ATOM 119 CG MET A 10 15.673 7.286 0.544 1.00 0.00 C ATOM 120 SD MET A 10 17.396 7.804 0.736 1.00 0.00 S ATOM 121 CE MET A 10 17.863 7.680 -1.007 1.00 0.00 C ATOM 0 H MET A 10 14.657 3.750 1.925 1.00 0.00 H new ATOM 0 HA MET A 10 13.338 6.134 1.968 1.00 0.00 H new ATOM 0 HB2 MET A 10 15.621 6.265 2.450 1.00 0.00 H new ATOM 0 HB3 MET A 10 16.080 5.238 1.106 1.00 0.00 H new ATOM 0 HG2 MET A 10 15.463 7.067 -0.503 1.00 0.00 H new ATOM 0 HG3 MET A 10 15.004 8.094 0.841 1.00 0.00 H new ATOM 0 HE1 MET A 10 18.823 8.173 -1.162 1.00 0.00 H new ATOM 0 HE2 MET A 10 17.944 6.630 -1.288 1.00 0.00 H new ATOM 0 HE3 MET A 10 17.104 8.163 -1.622 1.00 0.00 H new ATOM 131 N PRO A 11 14.148 5.489 -1.171 1.00 0.00 N ATOM 132 CA PRO A 11 13.771 5.746 -2.591 1.00 0.00 C ATOM 133 C PRO A 11 12.489 5.011 -2.978 1.00 0.00 C ATOM 134 O PRO A 11 12.471 3.785 -3.100 1.00 0.00 O ATOM 135 CB PRO A 11 14.966 5.219 -3.386 1.00 0.00 C ATOM 136 CG PRO A 11 15.615 4.209 -2.497 1.00 0.00 C ATOM 137 CD PRO A 11 15.372 4.680 -1.067 1.00 0.00 C ATOM 0 HA PRO A 11 13.565 6.800 -2.780 1.00 0.00 H new ATOM 0 HB2 PRO A 11 14.646 4.768 -4.325 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.657 6.024 -3.638 1.00 0.00 H new ATOM 0 HG2 PRO A 11 15.189 3.219 -2.658 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.682 4.135 -2.706 1.00 0.00 H new ATOM 0 HD2 PRO A 11 15.240 3.840 -0.385 1.00 0.00 H new ATOM 0 HD3 PRO A 11 16.210 5.267 -0.691 1.00 0.00 H new ATOM 145 N PRO A 12 11.425 5.741 -3.155 1.00 0.00 N ATOM 146 CA PRO A 12 10.096 5.167 -3.520 1.00 0.00 C ATOM 147 C PRO A 12 10.108 4.449 -4.869 1.00 0.00 C ATOM 148 O PRO A 12 9.855 5.057 -5.908 1.00 0.00 O ATOM 149 CB PRO A 12 9.162 6.386 -3.558 1.00 0.00 C ATOM 150 CG PRO A 12 9.880 7.468 -2.822 1.00 0.00 C ATOM 151 CD PRO A 12 11.367 7.200 -3.026 1.00 0.00 C ATOM 0 HA PRO A 12 9.784 4.405 -2.806 1.00 0.00 H new ATOM 0 HB2 PRO A 12 8.950 6.685 -4.585 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.205 6.161 -3.087 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.604 8.450 -3.206 1.00 0.00 H new ATOM 0 HG3 PRO A 12 9.623 7.456 -1.763 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.748 7.699 -3.917 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.960 7.554 -2.183 1.00 0.00 H new HETATM 159 N DAL A 13 10.381 3.146 -4.839 1.00 0.00 N HETATM 160 CA DAL A 13 10.397 2.349 -6.065 1.00 0.00 C HETATM 161 CB DAL A 13 9.767 0.980 -5.800 1.00 0.00 C HETATM 162 C DAL A 13 11.812 2.150 -6.595 1.00 0.00 C HETATM 163 O DAL A 13 12.017 2.001 -7.800 1.00 0.00 O HETATM 0 HB3 DAL A 13 10.334 0.462 -5.026 1.00 0.00 H new HETATM 0 HA DAL A 13 9.824 2.893 -6.816 1.00 0.00 H new HETATM 0 H DAL A 13 9.986 2.757 -3.983 1.00 0.00 H new ATOM 168 N TYR A 14 12.785 2.137 -5.696 1.00 0.00 N ATOM 169 CA TYR A 14 14.172 1.941 -6.097 1.00 0.00 C ATOM 170 C TYR A 14 14.346 0.571 -6.740 1.00 0.00 C ATOM 171 O TYR A 14 15.001 0.431 -7.773 1.00 0.00 O ATOM 172 CB TYR A 14 15.080 2.044 -4.878 1.00 0.00 C ATOM 173 CG TYR A 14 16.517 1.884 -5.300 1.00 0.00 C ATOM 174 CD1 TYR A 14 17.239 3.002 -5.730 1.00 0.00 C ATOM 175 CD2 TYR A 14 17.127 0.627 -5.257 1.00 0.00 C ATOM 176 CE1 TYR A 14 18.576 2.863 -6.117 1.00 0.00 C ATOM 177 CE2 TYR A 14 18.465 0.487 -5.646 1.00 0.00 C ATOM 178 CZ TYR A 14 19.190 1.605 -6.076 1.00 0.00 C ATOM 179 OH TYR A 14 20.510 1.467 -6.457 1.00 0.00 O ATOM 0 H TYR A 14 12.643 2.258 -4.693 1.00 0.00 H new ATOM 0 HA TYR A 14 14.439 2.712 -6.820 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.940 3.008 -4.389 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.817 1.276 -4.151 1.00 0.00 H new ATOM 0 HD1 TYR A 14 16.765 3.972 -5.763 1.00 0.00 H new ATOM 0 HD2 TYR A 14 16.567 -0.235 -4.924 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.135 3.726 -6.447 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.938 -0.484 -5.614 1.00 0.00 H new ATOM 0 HH TYR A 14 20.780 0.529 -6.367 1.00 0.00 H new ATOM 189 N TRP A 15 13.752 -0.435 -6.113 1.00 0.00 N ATOM 190 CA TRP A 15 13.838 -1.801 -6.612 1.00 0.00 C ATOM 191 C TRP A 15 12.878 -1.990 -7.780 1.00 0.00 C ATOM 192 O TRP A 15 12.823 -3.059 -8.388 1.00 0.00 O ATOM 193 CB TRP A 15 13.481 -2.788 -5.497 1.00 0.00 C ATOM 194 CG TRP A 15 13.794 -2.180 -4.164 1.00 0.00 C ATOM 195 CD1 TRP A 15 14.916 -2.409 -3.445 1.00 0.00 C ATOM 196 CD2 TRP A 15 12.992 -1.248 -3.384 1.00 0.00 C ATOM 197 NE1 TRP A 15 14.857 -1.669 -2.277 1.00 0.00 N ATOM 198 CE2 TRP A 15 13.688 -0.939 -2.193 1.00 0.00 C ATOM 199 CE3 TRP A 15 11.739 -0.645 -3.596 1.00 0.00 C ATOM 200 CZ2 TRP A 15 13.161 -0.063 -1.245 1.00 0.00 C ATOM 201 CZ3 TRP A 15 11.205 0.237 -2.644 1.00 0.00 C ATOM 202 CH2 TRP A 15 11.915 0.528 -1.470 1.00 0.00 C ATOM 0 H TRP A 15 13.205 -0.331 -5.258 1.00 0.00 H new ATOM 0 HA TRP A 15 14.858 -1.988 -6.948 1.00 0.00 H new ATOM 0 HB2 TRP A 15 12.423 -3.045 -5.551 1.00 0.00 H new ATOM 0 HB3 TRP A 15 14.041 -3.714 -5.625 1.00 0.00 H new ATOM 0 HD1 TRP A 15 15.726 -3.062 -3.735 1.00 0.00 H new ATOM 0 HE1 TRP A 15 15.588 -1.664 -1.565 1.00 0.00 H new ATOM 0 HE3 TRP A 15 11.184 -0.862 -4.497 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 13.712 0.157 -0.343 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 10.242 0.694 -2.816 1.00 0.00 H new ATOM 0 HH2 TRP A 15 11.499 1.208 -0.741 1.00 0.00 H new ATOM 213 N GLU A 16 12.115 -0.941 -8.078 1.00 0.00 N ATOM 214 CA GLU A 16 11.149 -0.990 -9.170 1.00 0.00 C ATOM 215 C GLU A 16 10.380 -2.305 -9.141 1.00 0.00 C ATOM 216 O GLU A 16 9.968 -2.819 -10.181 1.00 0.00 O ATOM 217 CB GLU A 16 11.861 -0.834 -10.517 1.00 0.00 C ATOM 218 CG GLU A 16 12.821 -2.005 -10.735 1.00 0.00 C ATOM 219 CD GLU A 16 13.515 -1.865 -12.086 1.00 0.00 C ATOM 220 OE1 GLU A 16 14.393 -1.024 -12.194 1.00 0.00 O ATOM 221 OE2 GLU A 16 13.158 -2.600 -12.992 1.00 0.00 O1- ATOM 0 H GLU A 16 12.147 -0.051 -7.581 1.00 0.00 H new ATOM 0 HA GLU A 16 10.445 -0.167 -9.043 1.00 0.00 H new ATOM 0 HB2 GLU A 16 11.129 -0.797 -11.324 1.00 0.00 H new ATOM 0 HB3 GLU A 16 12.410 0.107 -10.542 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.563 -2.032 -9.937 1.00 0.00 H new ATOM 0 HG3 GLU A 16 12.274 -2.947 -10.693 1.00 0.00 H new ATOM 228 N GLY A 17 10.189 -2.844 -7.941 1.00 0.00 N ATOM 229 CA GLY A 17 9.467 -4.101 -7.783 1.00 0.00 C ATOM 230 C GLY A 17 8.549 -4.055 -6.567 1.00 0.00 C ATOM 231 O GLY A 17 7.393 -4.474 -6.631 1.00 0.00 O ATOM 0 H GLY A 17 10.522 -2.433 -7.069 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.880 -4.302 -8.679 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.177 -4.921 -7.676 1.00 0.00 H new ATOM 235 N GLU A 18 9.072 -3.544 -5.457 1.00 0.00 N ATOM 236 CA GLU A 18 8.293 -3.444 -4.228 1.00 0.00 C ATOM 237 C GLU A 18 7.146 -2.455 -4.393 1.00 0.00 C ATOM 238 O GLU A 18 6.048 -2.672 -3.880 1.00 0.00 O ATOM 239 CB GLU A 18 9.194 -2.996 -3.075 1.00 0.00 C ATOM 240 CG GLU A 18 9.924 -4.206 -2.488 1.00 0.00 C ATOM 241 CD GLU A 18 11.047 -4.646 -3.415 1.00 0.00 C ATOM 242 OE1 GLU A 18 11.136 -4.100 -4.498 1.00 0.00 O ATOM 243 OE2 GLU A 18 11.807 -5.515 -3.023 1.00 0.00 O1- ATOM 0 H GLU A 18 10.027 -3.194 -5.383 1.00 0.00 H new ATOM 0 HA GLU A 18 7.877 -4.427 -4.006 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.916 -2.261 -3.430 1.00 0.00 H new ATOM 0 HB3 GLU A 18 8.598 -2.510 -2.303 1.00 0.00 H new ATOM 0 HG2 GLU A 18 10.330 -3.954 -1.508 1.00 0.00 H new ATOM 0 HG3 GLU A 18 9.222 -5.027 -2.341 1.00 0.00 H new ATOM 250 N CYS A 19 7.409 -1.369 -5.110 1.00 0.00 N ATOM 251 CA CYS A 19 6.391 -0.349 -5.333 1.00 0.00 C ATOM 252 C CYS A 19 5.478 -0.746 -6.488 1.00 0.00 C ATOM 253 O CYS A 19 4.800 -1.753 -6.362 1.00 0.00 O ATOM 254 CB CYS A 19 7.058 0.991 -5.645 1.00 0.00 C ATOM 255 SG CYS A 19 8.345 0.749 -6.893 1.00 0.00 S ATOM 256 OXT CYS A 19 5.469 -0.037 -7.481 1.00 0.00 O ATOM 0 H CYS A 19 8.311 -1.172 -5.544 1.00 0.00 H new ATOM 0 HA CYS A 19 5.791 -0.256 -4.428 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.316 1.703 -6.006 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.491 1.414 -4.738 1.00 0.00 H new TER 261 CYS A 19