USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 121 hydrogens (0 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 1 GLY H1 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ -130:sc= -1.34 (180deg=-2.48) USER MOD Set 1.2: A 9 ASN : amide:sc= -26.1! C(o=-27!,f=-20!) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 12 SER OG : rot -64:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.242 12.786 0.942 1.00 0.00 N ATOM 2 CA GLY A 1 11.373 12.659 0.031 1.00 0.00 C ATOM 3 C GLY A 1 11.077 11.682 -1.100 1.00 0.00 C ATOM 4 O GLY A 1 11.425 11.933 -2.253 1.00 0.00 O ATOM 0 H2 GLY A 1 10.027 13.793 1.090 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.616 13.636 -0.386 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.250 12.321 0.584 1.00 0.00 H new ATOM 8 N ARG A 2 10.459 10.555 -0.763 1.00 0.00 N ATOM 9 CA ARG A 2 10.157 9.545 -1.755 1.00 0.00 C ATOM 10 C ARG A 2 8.860 9.886 -2.512 1.00 0.00 C ATOM 11 O ARG A 2 7.897 10.365 -1.920 1.00 0.00 O ATOM 12 CB ARG A 2 10.005 8.184 -1.082 1.00 0.00 C ATOM 13 CG ARG A 2 11.241 7.892 -0.221 1.00 0.00 C ATOM 14 CD ARG A 2 10.928 6.766 0.775 1.00 0.00 C ATOM 15 NE ARG A 2 9.982 5.824 0.185 1.00 0.00 N ATOM 16 CZ ARG A 2 10.393 4.846 -0.616 1.00 0.00 C ATOM 17 NH1 ARG A 2 9.527 4.018 -1.131 1.00 0.00 N ATOM 18 NH2 ARG A 2 11.663 4.715 -0.887 1.00 0.00 N ATOM 0 H ARG A 2 10.161 10.324 0.185 1.00 0.00 H new ATOM 0 HA ARG A 2 10.981 9.514 -2.468 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.108 8.172 -0.463 1.00 0.00 H new ATOM 0 HB3 ARG A 2 9.883 7.406 -1.836 1.00 0.00 H new ATOM 0 HG2 ARG A 2 12.079 7.605 -0.857 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.542 8.792 0.316 1.00 0.00 H new ATOM 0 HD2 ARG A 2 11.846 6.247 1.050 1.00 0.00 H new ATOM 0 HD3 ARG A 2 10.512 7.185 1.691 1.00 0.00 H new ATOM 0 HE ARG A 2 8.987 5.918 0.391 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.535 4.121 -0.919 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.842 3.267 -1.746 1.00 0.00 H new ATOM 0 HH21 ARG A 2 12.340 5.363 -0.484 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.979 3.965 -1.502 1.00 0.00 H new ATOM 32 N PRO A 3 8.814 9.638 -3.793 1.00 0.00 N ATOM 33 CA PRO A 3 7.609 9.917 -4.625 1.00 0.00 C ATOM 34 C PRO A 3 6.308 9.540 -3.914 1.00 0.00 C ATOM 35 O PRO A 3 6.326 8.930 -2.845 1.00 0.00 O ATOM 36 CB PRO A 3 7.822 9.038 -5.866 1.00 0.00 C ATOM 37 CG PRO A 3 9.309 8.871 -5.993 1.00 0.00 C ATOM 38 CD PRO A 3 9.903 9.064 -4.590 1.00 0.00 C ATOM 0 HA PRO A 3 7.507 10.978 -4.852 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.328 8.073 -5.752 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.403 9.508 -6.756 1.00 0.00 H new ATOM 0 HG2 PRO A 3 9.554 7.883 -6.383 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.721 9.601 -6.690 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.242 8.117 -4.171 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.767 9.729 -4.615 1.00 0.00 H new ATOM 46 N ASN A 4 5.182 9.897 -4.528 1.00 0.00 N ATOM 47 CA ASN A 4 3.877 9.584 -3.960 1.00 0.00 C ATOM 48 C ASN A 4 3.733 10.188 -2.570 1.00 0.00 C ATOM 49 O ASN A 4 4.519 9.889 -1.672 1.00 0.00 O ATOM 50 CB ASN A 4 3.693 8.067 -3.872 1.00 0.00 C ATOM 51 CG ASN A 4 3.861 7.442 -5.250 1.00 0.00 C ATOM 52 OD1 ASN A 4 3.243 7.889 -6.216 1.00 0.00 O ATOM 53 ND2 ASN A 4 4.666 6.424 -5.401 1.00 0.00 N ATOM 0 H ASN A 4 5.149 10.401 -5.414 1.00 0.00 H new ATOM 0 HA ASN A 4 3.114 10.010 -4.611 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.421 7.643 -3.180 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.704 7.835 -3.476 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.783 5.998 -6.321 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.177 6.055 -4.599 1.00 0.00 H new ATOM 60 N TRP A 5 2.720 11.034 -2.393 1.00 0.00 N ATOM 61 CA TRP A 5 2.483 11.670 -1.100 1.00 0.00 C ATOM 62 C TRP A 5 2.691 10.677 0.036 1.00 0.00 C ATOM 63 O TRP A 5 2.237 9.533 -0.036 1.00 0.00 O ATOM 64 CB TRP A 5 1.059 12.219 -1.042 1.00 0.00 C ATOM 65 CG TRP A 5 0.090 11.100 -1.238 1.00 0.00 C ATOM 66 CD1 TRP A 5 -0.428 10.723 -2.430 1.00 0.00 C ATOM 67 CD2 TRP A 5 -0.491 10.210 -0.240 1.00 0.00 C ATOM 68 NE1 TRP A 5 -1.287 9.659 -2.228 1.00 0.00 N ATOM 69 CE2 TRP A 5 -1.360 9.306 -0.896 1.00 0.00 C ATOM 70 CE3 TRP A 5 -0.348 10.101 1.155 1.00 0.00 C ATOM 71 CZ2 TRP A 5 -2.063 8.329 -0.191 1.00 0.00 C ATOM 72 CZ3 TRP A 5 -1.055 9.117 1.866 1.00 0.00 C ATOM 73 CH2 TRP A 5 -1.910 8.233 1.195 1.00 0.00 C ATOM 0 H TRP A 5 2.056 11.293 -3.122 1.00 0.00 H new ATOM 0 HA TRP A 5 3.195 12.488 -0.986 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.883 12.704 -0.082 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.918 12.977 -1.812 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.206 11.179 -3.384 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.804 9.192 -2.973 1.00 0.00 H new ATOM 0 HE3 TRP A 5 0.309 10.777 1.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -2.722 7.651 -0.713 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.939 9.042 2.937 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -2.450 7.479 1.748 1.00 0.00 H new ATOM 84 N GLY A 6 3.388 11.113 1.078 1.00 0.00 N ATOM 85 CA GLY A 6 3.662 10.249 2.224 1.00 0.00 C ATOM 86 C GLY A 6 3.777 11.058 3.502 1.00 0.00 C ATOM 87 O GLY A 6 3.003 11.985 3.733 1.00 0.00 O ATOM 0 H GLY A 6 3.773 12.054 1.155 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.865 9.512 2.327 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.587 9.697 2.055 1.00 0.00 H new ATOM 91 N PHE A 7 4.741 10.695 4.340 1.00 0.00 N ATOM 92 CA PHE A 7 4.942 11.391 5.604 1.00 0.00 C ATOM 93 C PHE A 7 5.818 12.624 5.418 1.00 0.00 C ATOM 94 O PHE A 7 5.382 13.749 5.668 1.00 0.00 O ATOM 95 CB PHE A 7 5.606 10.454 6.609 1.00 0.00 C ATOM 96 CG PHE A 7 4.608 9.431 7.094 1.00 0.00 C ATOM 97 CD1 PHE A 7 3.854 9.686 8.246 1.00 0.00 C ATOM 98 CD2 PHE A 7 4.433 8.233 6.395 1.00 0.00 C ATOM 99 CE1 PHE A 7 2.925 8.741 8.698 1.00 0.00 C ATOM 100 CE2 PHE A 7 3.506 7.287 6.845 1.00 0.00 C ATOM 101 CZ PHE A 7 2.751 7.541 7.997 1.00 0.00 C ATOM 0 H PHE A 7 5.391 9.928 4.168 1.00 0.00 H new ATOM 0 HA PHE A 7 3.967 11.707 5.974 1.00 0.00 H new ATOM 0 HB2 PHE A 7 6.457 9.954 6.146 1.00 0.00 H new ATOM 0 HB3 PHE A 7 5.993 11.026 7.452 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.989 10.612 8.786 1.00 0.00 H new ATOM 0 HD2 PHE A 7 5.014 8.038 5.506 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.343 8.937 9.586 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.373 6.362 6.305 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.035 6.811 8.345 1.00 0.00 H new ATOM 111 N GLU A 8 7.055 12.408 4.985 1.00 0.00 N ATOM 112 CA GLU A 8 7.977 13.514 4.783 1.00 0.00 C ATOM 113 C GLU A 8 7.339 14.614 3.942 1.00 0.00 C ATOM 114 O GLU A 8 6.554 14.335 3.036 1.00 0.00 O ATOM 115 CB GLU A 8 9.232 13.018 4.080 1.00 0.00 C ATOM 116 CG GLU A 8 8.842 12.251 2.827 1.00 0.00 C ATOM 117 CD GLU A 8 10.076 11.972 1.980 1.00 0.00 C ATOM 118 OE1 GLU A 8 10.850 11.056 2.259 1.00 0.00 O ATOM 0 H GLU A 8 7.437 11.487 4.770 1.00 0.00 H new ATOM 0 HA GLU A 8 8.232 13.922 5.761 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.872 13.861 3.819 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.806 12.376 4.748 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.359 11.313 3.101 1.00 0.00 H new ATOM 0 HG3 GLU A 8 8.117 12.826 2.250 1.00 0.00 H new ATOM 125 N ASN A 9 7.695 15.863 4.236 1.00 0.00 N ATOM 126 CA ASN A 9 7.168 17.005 3.490 1.00 0.00 C ATOM 127 C ASN A 9 5.680 16.833 3.191 1.00 0.00 C ATOM 128 O ASN A 9 5.133 17.502 2.313 1.00 0.00 O ATOM 129 CB ASN A 9 7.935 17.164 2.176 1.00 0.00 C ATOM 130 CG ASN A 9 7.950 15.841 1.416 1.00 0.00 C ATOM 131 OD1 ASN A 9 8.994 15.201 1.304 1.00 0.00 O ATOM 132 ND2 ASN A 9 6.845 15.388 0.886 1.00 0.00 N ATOM 0 H ASN A 9 8.344 16.110 4.983 1.00 0.00 H new ATOM 0 HA ASN A 9 7.295 17.896 4.105 1.00 0.00 H new ATOM 0 HB2 ASN A 9 7.470 17.938 1.566 1.00 0.00 H new ATOM 0 HB3 ASN A 9 8.956 17.488 2.378 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.848 14.503 0.379 1.00 0.00 H new ATOM 0 HD22 ASN A 9 5.979 15.919 0.979 1.00 0.00 H new ATOM 139 N ASP A 10 5.032 15.932 3.919 1.00 0.00 N ATOM 140 CA ASP A 10 3.608 15.679 3.718 1.00 0.00 C ATOM 141 C ASP A 10 3.293 15.540 2.232 1.00 0.00 C ATOM 142 O ASP A 10 2.134 15.605 1.824 1.00 0.00 O ATOM 143 CB ASP A 10 2.787 16.828 4.302 1.00 0.00 C ATOM 144 CG ASP A 10 1.321 16.423 4.408 1.00 0.00 C ATOM 145 OD1 ASP A 10 0.979 15.371 3.895 1.00 0.00 O ATOM 146 OD2 ASP A 10 0.563 17.169 5.006 1.00 0.00 O ATOM 0 H ASP A 10 5.465 15.367 4.650 1.00 0.00 H new ATOM 0 HA ASP A 10 3.350 14.749 4.225 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.171 17.096 5.287 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.884 17.712 3.671 1.00 0.00 H new ATOM 151 N TRP A 11 4.335 15.348 1.427 1.00 0.00 N ATOM 152 CA TRP A 11 4.170 15.201 -0.022 1.00 0.00 C ATOM 153 C TRP A 11 5.028 14.053 -0.539 1.00 0.00 C ATOM 154 O TRP A 11 5.193 13.885 -1.746 1.00 0.00 O ATOM 155 CB TRP A 11 4.559 16.499 -0.736 1.00 0.00 C ATOM 156 CG TRP A 11 4.131 16.423 -2.165 1.00 0.00 C ATOM 157 CD1 TRP A 11 2.904 16.753 -2.623 1.00 0.00 C ATOM 158 CD2 TRP A 11 4.903 15.999 -3.324 1.00 0.00 C ATOM 159 NE1 TRP A 11 2.872 16.559 -3.991 1.00 0.00 N ATOM 160 CE2 TRP A 11 4.082 16.095 -4.470 1.00 0.00 C ATOM 161 CE3 TRP A 11 6.224 15.544 -3.490 1.00 0.00 C ATOM 162 CZ2 TRP A 11 4.552 15.754 -5.738 1.00 0.00 C ATOM 163 CZ3 TRP A 11 6.702 15.200 -4.764 1.00 0.00 C ATOM 164 CH2 TRP A 11 5.867 15.304 -5.886 1.00 0.00 C ATOM 0 H TRP A 11 5.301 15.290 1.749 1.00 0.00 H new ATOM 0 HA TRP A 11 3.122 14.982 -0.228 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.087 17.352 -0.248 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.636 16.653 -0.675 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.083 17.110 -2.019 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.055 16.737 -4.575 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.874 15.459 -2.632 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.905 15.837 -6.599 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.718 14.853 -4.881 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.240 15.037 -6.864 1.00 0.00 H new ATOM 175 N SER A 12 5.550 13.248 0.382 1.00 0.00 N ATOM 176 CA SER A 12 6.366 12.102 0.004 1.00 0.00 C ATOM 177 C SER A 12 6.509 11.144 1.182 1.00 0.00 C ATOM 178 O SER A 12 6.200 11.498 2.320 1.00 0.00 O ATOM 179 CB SER A 12 7.746 12.567 -0.473 1.00 0.00 C ATOM 180 OG SER A 12 7.692 12.836 -1.866 1.00 0.00 O ATOM 0 H SER A 12 5.423 13.368 1.387 1.00 0.00 H new ATOM 0 HA SER A 12 5.873 11.577 -0.814 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.050 13.462 0.071 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.493 11.800 -0.267 1.00 0.00 H new ATOM 0 HG SER A 12 7.495 12.008 -2.352 1.00 0.00 H new ATOM 186 N CYS A 13 6.983 9.932 0.902 1.00 0.00 N ATOM 187 CA CYS A 13 7.181 8.924 1.945 1.00 0.00 C ATOM 188 C CYS A 13 8.638 8.914 2.374 1.00 0.00 C ATOM 189 O CYS A 13 9.523 9.227 1.580 1.00 0.00 O ATOM 190 CB CYS A 13 6.787 7.539 1.427 1.00 0.00 C ATOM 191 SG CYS A 13 5.235 7.658 0.510 1.00 0.00 S ATOM 0 H CYS A 13 7.237 9.623 -0.036 1.00 0.00 H new ATOM 0 HA CYS A 13 6.551 9.172 2.799 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.572 7.143 0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.677 6.845 2.260 1.00 0.00 H new ATOM 196 N VAL A 14 8.875 8.571 3.638 1.00 0.00 N ATOM 197 CA VAL A 14 10.233 8.524 4.182 1.00 0.00 C ATOM 198 C VAL A 14 10.708 7.077 4.278 1.00 0.00 C ATOM 199 O VAL A 14 11.909 6.805 4.298 1.00 0.00 O ATOM 200 CB VAL A 14 10.274 9.172 5.569 1.00 0.00 C ATOM 201 CG1 VAL A 14 9.229 8.532 6.474 1.00 0.00 C ATOM 202 CG2 VAL A 14 11.665 8.988 6.181 1.00 0.00 C ATOM 0 H VAL A 14 8.146 8.321 4.306 1.00 0.00 H new ATOM 0 HA VAL A 14 10.894 9.076 3.513 1.00 0.00 H new ATOM 0 HB VAL A 14 10.058 10.236 5.472 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.265 8.999 7.458 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.238 8.673 6.042 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.435 7.466 6.570 1.00 0.00 H new ATOM 0 HG21 VAL A 14 11.692 9.450 7.168 1.00 0.00 H new ATOM 0 HG22 VAL A 14 11.885 7.924 6.272 1.00 0.00 H new ATOM 0 HG23 VAL A 14 12.410 9.459 5.539 1.00 0.00 H new ATOM 212 N ARG A 15 9.755 6.148 4.339 1.00 0.00 N ATOM 213 CA ARG A 15 10.088 4.731 4.434 1.00 0.00 C ATOM 214 C ARG A 15 8.858 3.867 4.186 1.00 0.00 C ATOM 215 O ARG A 15 8.895 2.945 3.371 1.00 0.00 O ATOM 216 CB ARG A 15 10.660 4.419 5.818 1.00 0.00 C ATOM 217 CG ARG A 15 11.314 3.035 5.801 1.00 0.00 C ATOM 218 CD ARG A 15 11.925 2.745 7.173 1.00 0.00 C ATOM 219 NE ARG A 15 10.877 2.665 8.183 1.00 0.00 N ATOM 220 CZ ARG A 15 11.174 2.516 9.470 1.00 0.00 C ATOM 221 NH1 ARG A 15 10.220 2.454 10.357 1.00 0.00 N ATOM 222 NH2 ARG A 15 12.421 2.428 9.845 1.00 0.00 N ATOM 0 H ARG A 15 8.755 6.350 4.324 1.00 0.00 H new ATOM 0 HA ARG A 15 10.833 4.505 3.671 1.00 0.00 H new ATOM 0 HB2 ARG A 15 11.393 5.176 6.099 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.868 4.449 6.566 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.574 2.274 5.552 1.00 0.00 H new ATOM 0 HG3 ARG A 15 12.085 2.994 5.031 1.00 0.00 H new ATOM 0 HD2 ARG A 15 12.482 1.808 7.141 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.635 3.529 7.436 1.00 0.00 H new ATOM 0 HE ARG A 15 9.900 2.724 7.897 1.00 0.00 H new ATOM 0 HH11 ARG A 15 9.245 2.520 10.063 1.00 0.00 H new ATOM 0 HH12 ARG A 15 10.448 2.340 11.344 1.00 0.00 H new ATOM 0 HH21 ARG A 15 13.167 2.474 9.151 1.00 0.00 H new ATOM 0 HH22 ARG A 15 12.650 2.314 10.832 1.00 0.00 H new ATOM 236 N VAL A 16 7.770 4.159 4.902 1.00 0.00 N ATOM 237 CA VAL A 16 6.529 3.391 4.757 1.00 0.00 C ATOM 238 C VAL A 16 5.341 4.321 4.523 1.00 0.00 C ATOM 239 O VAL A 16 5.182 5.327 5.214 1.00 0.00 O ATOM 240 CB VAL A 16 6.288 2.558 6.021 1.00 0.00 C ATOM 241 CG1 VAL A 16 4.903 1.908 5.954 1.00 0.00 C ATOM 242 CG2 VAL A 16 7.360 1.470 6.121 1.00 0.00 C ATOM 0 H VAL A 16 7.721 4.916 5.584 1.00 0.00 H new ATOM 0 HA VAL A 16 6.629 2.731 3.895 1.00 0.00 H new ATOM 0 HB VAL A 16 6.339 3.204 6.897 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.735 1.317 6.854 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.140 2.683 5.881 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.847 1.261 5.079 1.00 0.00 H new ATOM 0 HG21 VAL A 16 7.192 0.875 7.019 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.307 0.825 5.244 1.00 0.00 H new ATOM 0 HG23 VAL A 16 8.345 1.934 6.172 1.00 0.00 H new ATOM 252 N CYS A 17 4.509 3.973 3.546 1.00 0.00 N ATOM 253 CA CYS A 17 3.336 4.778 3.233 1.00 0.00 C ATOM 254 C CYS A 17 2.443 4.061 2.221 1.00 0.00 C ATOM 255 O CYS A 17 1.873 4.739 1.381 1.00 0.00 O ATOM 256 CB CYS A 17 3.767 6.134 2.670 1.00 0.00 C ATOM 257 SG CYS A 17 4.290 5.934 0.948 1.00 0.00 S ATOM 258 OXT CYS A 17 2.346 2.849 2.301 1.00 0.00 O ATOM 0 H CYS A 17 4.625 3.145 2.962 1.00 0.00 H new ATOM 0 HA CYS A 17 2.770 4.931 4.152 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.942 6.844 2.731 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.584 6.543 3.264 1.00 0.00 H new