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 HB3 : 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 : amide:sc= 0 X(o=0,f=-0.12) USER MOD Set 1.2: A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.166 X(o=-0.17,f=-0.05) 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 23.263 3.175 2.047 1.00 0.00 N ATOM 2 CA ALA A 1 22.606 3.129 3.385 1.00 0.00 C ATOM 3 C ALA A 1 21.091 3.085 3.206 1.00 0.00 C ATOM 4 O ALA A 1 20.440 4.122 3.085 1.00 0.00 O ATOM 5 CB ALA A 1 23.003 4.369 4.187 1.00 0.00 C ATOM 0 H1 ALA A 1 24.295 3.205 2.168 1.00 0.00 H new ATOM 0 H2 ALA A 1 23.003 2.328 1.503 1.00 0.00 H new ATOM 0 H3 ALA A 1 22.950 4.025 1.535 1.00 0.00 H new ATOM 0 HA ALA A 1 22.927 2.237 3.923 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.524 4.338 5.166 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.085 4.390 4.313 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.683 5.265 3.655 1.00 0.00 H new ATOM 13 N ALA A 2 20.537 1.876 3.193 1.00 0.00 N ATOM 14 CA ALA A 2 19.097 1.706 3.031 1.00 0.00 C ATOM 15 C ALA A 2 18.381 1.921 4.358 1.00 0.00 C ATOM 16 O ALA A 2 18.982 1.803 5.426 1.00 0.00 O ATOM 17 CB ALA A 2 18.788 0.299 2.518 1.00 0.00 C ATOM 0 H ALA A 2 21.059 1.005 3.292 1.00 0.00 H new ATOM 0 HA ALA A 2 18.746 2.444 2.310 1.00 0.00 H new ATOM 0 HB1 ALA A 2 17.711 0.183 2.401 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.276 0.147 1.555 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.157 -0.438 3.232 1.00 0.00 H new ATOM 23 N CYS A 3 17.089 2.226 4.286 1.00 0.00 N ATOM 24 CA CYS A 3 16.305 2.440 5.494 1.00 0.00 C ATOM 25 C CYS A 3 15.610 1.145 5.905 1.00 0.00 C ATOM 26 O CYS A 3 14.806 0.591 5.157 1.00 0.00 O ATOM 27 CB CYS A 3 15.269 3.549 5.265 1.00 0.00 C ATOM 28 SG CYS A 3 13.672 2.826 4.803 1.00 0.00 S ATOM 0 H CYS A 3 16.569 2.329 3.414 1.00 0.00 H new ATOM 0 HA CYS A 3 16.975 2.749 6.297 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.158 4.146 6.170 1.00 0.00 H new ATOM 0 HB3 CYS A 3 15.613 4.222 4.479 1.00 0.00 H new ATOM 33 N HIS A 4 15.936 0.661 7.096 1.00 0.00 N ATOM 34 CA HIS A 4 15.346 -0.575 7.599 1.00 0.00 C ATOM 35 C HIS A 4 15.493 -1.701 6.581 1.00 0.00 C ATOM 36 O HIS A 4 14.899 -2.768 6.733 1.00 0.00 O ATOM 37 CB HIS A 4 13.863 -0.360 7.905 1.00 0.00 C ATOM 38 CG HIS A 4 13.722 0.629 9.028 1.00 0.00 C ATOM 39 ND1 HIS A 4 12.487 1.097 9.448 1.00 0.00 N ATOM 40 CD2 HIS A 4 14.651 1.252 9.823 1.00 0.00 C ATOM 41 CE1 HIS A 4 12.703 1.962 10.456 1.00 0.00 C ATOM 42 NE2 HIS A 4 14.005 2.093 10.725 1.00 0.00 N ATOM 0 H HIS A 4 16.602 1.102 7.730 1.00 0.00 H new ATOM 0 HA HIS A 4 15.873 -0.855 8.511 1.00 0.00 H new ATOM 0 HB2 HIS A 4 13.347 0.005 7.017 1.00 0.00 H new ATOM 0 HB3 HIS A 4 13.396 -1.306 8.179 1.00 0.00 H new ATOM 0 HD2 HIS A 4 15.720 1.111 9.759 1.00 0.00 H new ATOM 0 HE1 HIS A 4 11.920 2.486 10.983 1.00 0.00 H new ATOM 0 HE2 HIS A 4 14.434 2.683 11.438 1.00 0.00 H new ATOM 50 N ASN A 5 16.288 -1.459 5.545 1.00 0.00 N ATOM 51 CA ASN A 5 16.502 -2.466 4.511 1.00 0.00 C ATOM 52 C ASN A 5 15.264 -2.601 3.629 1.00 0.00 C ATOM 53 O ASN A 5 14.193 -2.099 3.969 1.00 0.00 O ATOM 54 CB ASN A 5 16.824 -3.817 5.154 1.00 0.00 C ATOM 55 CG ASN A 5 18.226 -4.265 4.756 1.00 0.00 C ATOM 56 OD1 ASN A 5 19.183 -3.504 4.890 1.00 0.00 O ATOM 57 ND2 ASN A 5 18.405 -5.463 4.268 1.00 0.00 N ATOM 0 H ASN A 5 16.791 -0.584 5.399 1.00 0.00 H new ATOM 0 HA ASN A 5 17.342 -2.150 3.892 1.00 0.00 H new ATOM 0 HB2 ASN A 5 16.753 -3.738 6.239 1.00 0.00 H new ATOM 0 HB3 ASN A 5 16.093 -4.562 4.840 1.00 0.00 H new ATOM 0 HD21 ASN A 5 19.340 -5.769 3.997 1.00 0.00 H new ATOM 0 HD22 ASN A 5 17.610 -6.093 4.158 1.00 0.00 H new ATOM 64 N HIS A 6 15.427 -3.283 2.497 1.00 0.00 N ATOM 65 CA HIS A 6 14.327 -3.491 1.558 1.00 0.00 C ATOM 66 C HIS A 6 13.177 -2.525 1.831 1.00 0.00 C ATOM 67 O HIS A 6 13.076 -1.471 1.205 1.00 0.00 O ATOM 68 CB HIS A 6 13.819 -4.930 1.665 1.00 0.00 C ATOM 69 CG HIS A 6 14.923 -5.881 1.296 1.00 0.00 C ATOM 70 ND1 HIS A 6 15.812 -6.381 2.235 1.00 0.00 N ATOM 71 CD2 HIS A 6 15.295 -6.435 0.096 1.00 0.00 C ATOM 72 CE1 HIS A 6 16.667 -7.197 1.591 1.00 0.00 C ATOM 73 NE2 HIS A 6 16.395 -7.266 0.284 1.00 0.00 N ATOM 0 H HIS A 6 16.311 -3.701 2.208 1.00 0.00 H new ATOM 0 HA HIS A 6 14.702 -3.304 0.552 1.00 0.00 H new ATOM 0 HB2 HIS A 6 13.476 -5.131 2.680 1.00 0.00 H new ATOM 0 HB3 HIS A 6 12.964 -5.075 1.005 1.00 0.00 H new ATOM 0 HD2 HIS A 6 14.808 -6.253 -0.850 1.00 0.00 H new ATOM 0 HE1 HIS A 6 17.474 -7.731 2.071 1.00 0.00 H new ATOM 0 HE2 HIS A 6 16.888 -7.811 -0.423 1.00 0.00 H new ATOM 81 N ALA A 7 12.313 -2.893 2.774 1.00 0.00 N ATOM 82 CA ALA A 7 11.173 -2.052 3.123 1.00 0.00 C ATOM 83 C ALA A 7 11.014 -1.973 4.638 1.00 0.00 C ATOM 84 O ALA A 7 11.176 -2.970 5.340 1.00 0.00 O ATOM 85 CB ALA A 7 9.894 -2.621 2.508 1.00 0.00 C ATOM 0 H ALA A 7 12.380 -3.761 3.306 1.00 0.00 H new ATOM 0 HA ALA A 7 11.351 -1.051 2.730 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.049 -1.986 2.774 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.995 -2.654 1.423 1.00 0.00 H new ATOM 0 HB3 ALA A 7 9.725 -3.629 2.888 1.00 0.00 H new ATOM 91 N PRO A 8 10.705 -0.811 5.148 1.00 0.00 N ATOM 92 CA PRO A 8 10.504 0.413 4.323 1.00 0.00 C ATOM 93 C PRO A 8 11.812 0.931 3.738 1.00 0.00 C ATOM 94 O PRO A 8 12.888 0.441 4.076 1.00 0.00 O ATOM 95 CB PRO A 8 9.900 1.424 5.301 1.00 0.00 C ATOM 96 CG PRO A 8 10.334 0.976 6.657 1.00 0.00 C ATOM 97 CD PRO A 8 10.518 -0.540 6.582 1.00 0.00 C ATOM 0 HA PRO A 8 9.865 0.222 3.461 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.253 2.433 5.090 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.813 1.444 5.224 1.00 0.00 H new ATOM 0 HG2 PRO A 8 11.264 1.465 6.946 1.00 0.00 H new ATOM 0 HG3 PRO A 8 9.589 1.239 7.408 1.00 0.00 H new ATOM 0 HD2 PRO A 8 11.380 -0.866 7.164 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.649 -1.067 6.977 1.00 0.00 H new HETATM 105 N DAL A 9 11.703 1.914 2.850 1.00 0.00 N HETATM 106 CA DAL A 9 12.876 2.499 2.203 1.00 0.00 C HETATM 107 CB DAL A 9 14.108 2.376 3.106 1.00 0.00 C HETATM 108 C DAL A 9 12.628 3.967 1.879 1.00 0.00 C HETATM 109 O DAL A 9 11.500 4.453 1.969 1.00 0.00 O HETATM 0 HB2 DAL A 9 14.306 1.324 3.310 1.00 0.00 H new HETATM 0 HB1 DAL A 9 14.971 2.817 2.607 1.00 0.00 H new HETATM 0 HA DAL A 9 13.058 1.953 1.277 1.00 0.00 H new HETATM 0 H2 DAL A 9 10.802 1.919 2.372 1.00 0.00 H new ATOM 114 N MET A 10 13.690 4.667 1.500 1.00 0.00 N ATOM 115 CA MET A 10 13.582 6.080 1.160 1.00 0.00 C ATOM 116 C MET A 10 13.050 6.248 -0.263 1.00 0.00 C ATOM 117 O MET A 10 11.960 6.780 -0.469 1.00 0.00 O ATOM 118 CB MET A 10 14.956 6.745 1.288 1.00 0.00 C ATOM 119 CG MET A 10 15.018 7.984 0.391 1.00 0.00 C ATOM 120 SD MET A 10 16.372 9.056 0.935 1.00 0.00 S ATOM 121 CE MET A 10 17.335 8.999 -0.596 1.00 0.00 C ATOM 0 H MET A 10 14.631 4.282 1.421 1.00 0.00 H new ATOM 0 HA MET A 10 12.884 6.557 1.848 1.00 0.00 H new ATOM 0 HB2 MET A 10 15.139 7.026 2.325 1.00 0.00 H new ATOM 0 HB3 MET A 10 15.739 6.041 1.006 1.00 0.00 H new ATOM 0 HG2 MET A 10 15.169 7.687 -0.647 1.00 0.00 H new ATOM 0 HG3 MET A 10 14.072 8.525 0.433 1.00 0.00 H new ATOM 0 HE1 MET A 10 18.234 9.605 -0.483 1.00 0.00 H new ATOM 0 HE2 MET A 10 17.617 7.968 -0.811 1.00 0.00 H new ATOM 0 HE3 MET A 10 16.735 9.390 -1.418 1.00 0.00 H new ATOM 131 N PRO A 11 13.797 5.797 -1.235 1.00 0.00 N ATOM 132 CA PRO A 11 13.400 5.886 -2.675 1.00 0.00 C ATOM 133 C PRO A 11 12.153 5.052 -2.975 1.00 0.00 C ATOM 134 O PRO A 11 12.164 3.825 -2.857 1.00 0.00 O ATOM 135 CB PRO A 11 14.619 5.344 -3.424 1.00 0.00 C ATOM 136 CG PRO A 11 15.356 4.508 -2.430 1.00 0.00 C ATOM 137 CD PRO A 11 15.107 5.151 -1.071 1.00 0.00 C ATOM 0 HA PRO A 11 13.138 6.903 -2.968 1.00 0.00 H new ATOM 0 HB2 PRO A 11 14.318 4.752 -4.288 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.245 6.156 -3.796 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.999 3.478 -2.445 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.421 4.479 -2.658 1.00 0.00 H new ATOM 0 HD2 PRO A 11 15.092 4.409 -0.272 1.00 0.00 H new ATOM 0 HD3 PRO A 11 15.883 5.874 -0.820 1.00 0.00 H new ATOM 145 N PRO A 12 11.083 5.701 -3.345 1.00 0.00 N ATOM 146 CA PRO A 12 9.787 5.022 -3.653 1.00 0.00 C ATOM 147 C PRO A 12 9.830 4.200 -4.941 1.00 0.00 C ATOM 148 O PRO A 12 9.502 4.699 -6.017 1.00 0.00 O ATOM 149 CB PRO A 12 8.792 6.177 -3.781 1.00 0.00 C ATOM 150 CG PRO A 12 9.612 7.374 -4.133 1.00 0.00 C ATOM 151 CD PRO A 12 10.992 7.158 -3.514 1.00 0.00 C ATOM 0 HA PRO A 12 9.524 4.301 -2.879 1.00 0.00 H new ATOM 0 HB2 PRO A 12 8.048 5.971 -4.551 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.250 6.333 -2.848 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.686 7.488 -5.214 1.00 0.00 H new ATOM 0 HG3 PRO A 12 9.153 8.284 -3.748 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.783 7.535 -4.162 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.087 7.677 -2.560 1.00 0.00 H new HETATM 159 N DAL A 13 10.220 2.933 -4.818 1.00 0.00 N HETATM 160 CA DAL A 13 10.281 2.045 -5.979 1.00 0.00 C HETATM 161 CB DAL A 13 9.589 0.718 -5.656 1.00 0.00 C HETATM 162 C DAL A 13 11.723 1.774 -6.389 1.00 0.00 C HETATM 163 O DAL A 13 11.996 1.431 -7.539 1.00 0.00 O HETATM 0 HB3 DAL A 13 10.090 0.242 -4.813 1.00 0.00 H new HETATM 0 HA DAL A 13 9.771 2.538 -6.807 1.00 0.00 H new HETATM 0 H DAL A 13 9.761 2.622 -3.962 1.00 0.00 H new ATOM 168 N TYR A 14 12.640 1.930 -5.447 1.00 0.00 N ATOM 169 CA TYR A 14 14.053 1.698 -5.722 1.00 0.00 C ATOM 170 C TYR A 14 14.285 0.257 -6.142 1.00 0.00 C ATOM 171 O TYR A 14 14.979 -0.013 -7.122 1.00 0.00 O ATOM 172 CB TYR A 14 14.867 1.992 -4.468 1.00 0.00 C ATOM 173 CG TYR A 14 16.335 1.814 -4.757 1.00 0.00 C ATOM 174 CD1 TYR A 14 17.076 2.882 -5.274 1.00 0.00 C ATOM 175 CD2 TYR A 14 16.957 0.587 -4.503 1.00 0.00 C ATOM 176 CE1 TYR A 14 18.439 2.724 -5.538 1.00 0.00 C ATOM 177 CE2 TYR A 14 18.322 0.427 -4.769 1.00 0.00 C ATOM 178 CZ TYR A 14 19.064 1.496 -5.286 1.00 0.00 C ATOM 179 OH TYR A 14 20.411 1.340 -5.546 1.00 0.00 O ATOM 0 H TYR A 14 12.435 2.215 -4.489 1.00 0.00 H new ATOM 0 HA TYR A 14 14.364 2.356 -6.533 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.675 3.010 -4.129 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.563 1.325 -3.661 1.00 0.00 H new ATOM 0 HD1 TYR A 14 16.594 3.829 -5.469 1.00 0.00 H new ATOM 0 HD2 TYR A 14 16.384 -0.236 -4.102 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.011 3.549 -5.936 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.803 -0.521 -4.576 1.00 0.00 H new ATOM 0 HH TYR A 14 20.686 0.428 -5.314 1.00 0.00 H new ATOM 189 N TRP A 15 13.699 -0.662 -5.393 1.00 0.00 N ATOM 190 CA TRP A 15 13.839 -2.077 -5.691 1.00 0.00 C ATOM 191 C TRP A 15 13.022 -2.408 -6.930 1.00 0.00 C ATOM 192 O TRP A 15 12.961 -3.559 -7.363 1.00 0.00 O ATOM 193 CB TRP A 15 13.347 -2.916 -4.508 1.00 0.00 C ATOM 194 CG TRP A 15 13.515 -2.142 -3.239 1.00 0.00 C ATOM 195 CD1 TRP A 15 14.565 -2.248 -2.390 1.00 0.00 C ATOM 196 CD2 TRP A 15 12.626 -1.141 -2.666 1.00 0.00 C ATOM 197 NE1 TRP A 15 14.374 -1.371 -1.334 1.00 0.00 N ATOM 198 CE2 TRP A 15 13.192 -0.670 -1.460 1.00 0.00 C ATOM 199 CE3 TRP A 15 11.392 -0.602 -3.074 1.00 0.00 C ATOM 200 CZ2 TRP A 15 12.560 0.300 -0.687 1.00 0.00 C ATOM 201 CZ3 TRP A 15 10.753 0.377 -2.297 1.00 0.00 C ATOM 202 CH2 TRP A 15 11.336 0.828 -1.105 1.00 0.00 C ATOM 0 H TRP A 15 13.124 -0.454 -4.577 1.00 0.00 H new ATOM 0 HA TRP A 15 14.889 -2.306 -5.870 1.00 0.00 H new ATOM 0 HB2 TRP A 15 12.299 -3.181 -4.648 1.00 0.00 H new ATOM 0 HB3 TRP A 15 13.907 -3.849 -4.453 1.00 0.00 H new ATOM 0 HD1 TRP A 15 15.411 -2.907 -2.515 1.00 0.00 H new ATOM 0 HE1 TRP A 15 15.027 -1.258 -0.559 1.00 0.00 H new ATOM 0 HE3 TRP A 15 10.934 -0.944 -3.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 13.014 0.643 0.231 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 9.807 0.785 -2.620 1.00 0.00 H new ATOM 0 HH2 TRP A 15 10.840 1.582 -0.511 1.00 0.00 H new ATOM 213 N GLU A 16 12.393 -1.379 -7.493 1.00 0.00 N ATOM 214 CA GLU A 16 11.576 -1.559 -8.683 1.00 0.00 C ATOM 215 C GLU A 16 10.906 -2.925 -8.655 1.00 0.00 C ATOM 216 O GLU A 16 11.277 -3.832 -9.400 1.00 0.00 O ATOM 217 CB GLU A 16 12.446 -1.412 -9.932 1.00 0.00 C ATOM 218 CG GLU A 16 11.619 -1.725 -11.182 1.00 0.00 C ATOM 219 CD GLU A 16 12.477 -1.551 -12.430 1.00 0.00 C ATOM 220 OE1 GLU A 16 13.590 -2.051 -12.433 1.00 0.00 O ATOM 221 OE2 GLU A 16 12.010 -0.921 -13.364 1.00 0.00 O1- ATOM 0 H GLU A 16 12.434 -0.421 -7.146 1.00 0.00 H new ATOM 0 HA GLU A 16 10.798 -0.795 -8.705 1.00 0.00 H new ATOM 0 HB2 GLU A 16 12.843 -0.399 -9.992 1.00 0.00 H new ATOM 0 HB3 GLU A 16 13.300 -2.086 -9.872 1.00 0.00 H new ATOM 0 HG2 GLU A 16 11.239 -2.745 -11.131 1.00 0.00 H new ATOM 0 HG3 GLU A 16 10.753 -1.064 -11.230 1.00 0.00 H new ATOM 228 N GLY A 17 9.916 -3.060 -7.778 1.00 0.00 N ATOM 229 CA GLY A 17 9.190 -4.315 -7.641 1.00 0.00 C ATOM 230 C GLY A 17 8.170 -4.230 -6.510 1.00 0.00 C ATOM 231 O GLY A 17 7.005 -4.589 -6.683 1.00 0.00 O ATOM 0 H GLY A 17 9.600 -2.318 -7.154 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.683 -4.551 -8.577 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.891 -5.126 -7.444 1.00 0.00 H new ATOM 235 N GLU A 18 8.615 -3.749 -5.350 1.00 0.00 N ATOM 236 CA GLU A 18 7.728 -3.620 -4.198 1.00 0.00 C ATOM 237 C GLU A 18 6.656 -2.569 -4.462 1.00 0.00 C ATOM 238 O GLU A 18 5.497 -2.742 -4.085 1.00 0.00 O ATOM 239 CB GLU A 18 8.532 -3.226 -2.956 1.00 0.00 C ATOM 240 CG GLU A 18 9.487 -4.361 -2.580 1.00 0.00 C ATOM 241 CD GLU A 18 8.691 -5.609 -2.210 1.00 0.00 C ATOM 242 OE1 GLU A 18 7.517 -5.472 -1.914 1.00 0.00 O ATOM 243 OE2 GLU A 18 9.270 -6.683 -2.231 1.00 0.00 O1- ATOM 0 H GLU A 18 9.575 -3.445 -5.185 1.00 0.00 H new ATOM 0 HA GLU A 18 7.246 -4.583 -4.028 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.095 -2.313 -3.150 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.858 -3.015 -2.126 1.00 0.00 H new ATOM 0 HG2 GLU A 18 10.154 -4.578 -3.415 1.00 0.00 H new ATOM 0 HG3 GLU A 18 10.114 -4.057 -1.742 1.00 0.00 H new ATOM 250 N CYS A 19 7.051 -1.478 -5.111 1.00 0.00 N ATOM 251 CA CYS A 19 6.115 -0.403 -5.420 1.00 0.00 C ATOM 252 C CYS A 19 5.189 -0.810 -6.562 1.00 0.00 C ATOM 253 O CYS A 19 4.396 -1.716 -6.360 1.00 0.00 O ATOM 254 CB CYS A 19 6.883 0.859 -5.813 1.00 0.00 C ATOM 255 SG CYS A 19 8.283 0.409 -6.869 1.00 0.00 S ATOM 256 OXT CYS A 19 5.285 -0.211 -7.620 1.00 0.00 O ATOM 0 H CYS A 19 8.006 -1.316 -5.431 1.00 0.00 H new ATOM 0 HA CYS A 19 5.514 -0.204 -4.532 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.224 1.550 -6.339 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.238 1.374 -4.921 1.00 0.00 H new TER 261 CYS A 19