USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=1 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 H2 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -3.18! (180deg=-3.18!) USER MOD Single : A 4 ASN : amide:sc= -0.0341 K(o=-0.034,f=-1.8!) USER MOD Single : A 9 ASN : amide:sc= -2.82! C(o=-2.8!,f=-1.9!) USER MOD Single : A 12 SER OG : rot -122:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.221 10.483 1.394 1.00 0.00 N ATOM 2 CA GLY A 1 11.305 10.054 0.517 1.00 0.00 C ATOM 3 C GLY A 1 10.824 9.874 -0.924 1.00 0.00 C ATOM 4 O GLY A 1 11.350 10.503 -1.843 1.00 0.00 O ATOM 0 H3 GLY A 1 10.582 10.595 2.363 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.109 10.790 0.544 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.720 9.115 0.883 1.00 0.00 H new ATOM 8 N ARG A 2 9.831 9.010 -1.115 1.00 0.00 N ATOM 9 CA ARG A 2 9.300 8.747 -2.449 1.00 0.00 C ATOM 10 C ARG A 2 8.467 9.939 -2.947 1.00 0.00 C ATOM 11 O ARG A 2 7.924 10.698 -2.153 1.00 0.00 O ATOM 12 CB ARG A 2 8.435 7.462 -2.431 1.00 0.00 C ATOM 13 CG ARG A 2 7.866 7.233 -1.020 1.00 0.00 C ATOM 14 CD ARG A 2 8.921 6.569 -0.105 1.00 0.00 C ATOM 15 NE ARG A 2 8.586 5.160 0.099 1.00 0.00 N ATOM 16 CZ ARG A 2 9.065 4.204 -0.695 1.00 0.00 C ATOM 17 NH1 ARG A 2 8.726 2.961 -0.492 1.00 0.00 N ATOM 18 NH2 ARG A 2 9.873 4.505 -1.674 1.00 0.00 N ATOM 0 H ARG A 2 9.380 8.483 -0.367 1.00 0.00 H new ATOM 0 HA ARG A 2 10.137 8.604 -3.133 1.00 0.00 H new ATOM 0 HB2 ARG A 2 7.621 7.551 -3.151 1.00 0.00 H new ATOM 0 HB3 ARG A 2 9.036 6.604 -2.734 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.552 8.184 -0.590 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.979 6.602 -1.078 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.911 6.655 -0.554 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.960 7.085 0.854 1.00 0.00 H new ATOM 0 HE ARG A 2 7.969 4.903 0.870 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.095 2.723 0.273 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.092 2.227 -1.099 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.141 5.476 -1.834 1.00 0.00 H new ATOM 0 HH22 ARG A 2 10.237 3.769 -2.279 1.00 0.00 H new ATOM 32 N PRO A 3 8.358 10.103 -4.241 1.00 0.00 N ATOM 33 CA PRO A 3 7.572 11.220 -4.858 1.00 0.00 C ATOM 34 C PRO A 3 6.072 11.113 -4.566 1.00 0.00 C ATOM 35 O PRO A 3 5.351 12.108 -4.634 1.00 0.00 O ATOM 36 CB PRO A 3 7.862 11.075 -6.365 1.00 0.00 C ATOM 37 CG PRO A 3 8.249 9.641 -6.545 1.00 0.00 C ATOM 38 CD PRO A 3 8.972 9.243 -5.262 1.00 0.00 C ATOM 0 HA PRO A 3 7.857 12.192 -4.457 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.985 11.326 -6.962 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.664 11.743 -6.679 1.00 0.00 H new ATOM 0 HG2 PRO A 3 7.371 9.016 -6.709 1.00 0.00 H new ATOM 0 HG3 PRO A 3 8.896 9.516 -7.413 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.832 8.186 -5.034 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.046 9.413 -5.337 1.00 0.00 H new ATOM 46 N ASN A 4 5.606 9.908 -4.252 1.00 0.00 N ATOM 47 CA ASN A 4 4.186 9.705 -3.967 1.00 0.00 C ATOM 48 C ASN A 4 3.798 10.384 -2.657 1.00 0.00 C ATOM 49 O ASN A 4 4.330 10.044 -1.601 1.00 0.00 O ATOM 50 CB ASN A 4 3.876 8.208 -3.884 1.00 0.00 C ATOM 51 CG ASN A 4 3.987 7.576 -5.268 1.00 0.00 C ATOM 52 OD1 ASN A 4 3.913 8.275 -6.279 1.00 0.00 O ATOM 53 ND2 ASN A 4 4.164 6.288 -5.376 1.00 0.00 N ATOM 0 H ASN A 4 6.180 9.067 -4.188 1.00 0.00 H new ATOM 0 HA ASN A 4 3.606 10.149 -4.776 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.568 7.722 -3.196 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.873 8.057 -3.485 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.241 5.859 -6.298 1.00 0.00 H new ATOM 0 HD22 ASN A 4 4.225 5.710 -4.538 1.00 0.00 H new ATOM 60 N TRP A 5 2.867 11.345 -2.743 1.00 0.00 N ATOM 61 CA TRP A 5 2.401 12.092 -1.565 1.00 0.00 C ATOM 62 C TRP A 5 2.414 11.216 -0.314 1.00 0.00 C ATOM 63 O TRP A 5 2.092 10.030 -0.375 1.00 0.00 O ATOM 64 CB TRP A 5 0.982 12.616 -1.810 1.00 0.00 C ATOM 65 CG TRP A 5 0.029 11.469 -1.942 1.00 0.00 C ATOM 66 CD1 TRP A 5 -0.247 10.819 -3.095 1.00 0.00 C ATOM 67 CD2 TRP A 5 -0.783 10.835 -0.910 1.00 0.00 C ATOM 68 NE1 TRP A 5 -1.171 9.822 -2.837 1.00 0.00 N ATOM 69 CE2 TRP A 5 -1.533 9.793 -1.505 1.00 0.00 C ATOM 70 CE3 TRP A 5 -0.940 11.058 0.471 1.00 0.00 C ATOM 71 CZ2 TRP A 5 -2.406 9.001 -0.758 1.00 0.00 C ATOM 72 CZ3 TRP A 5 -1.818 10.263 1.226 1.00 0.00 C ATOM 73 CH2 TRP A 5 -2.549 9.236 0.612 1.00 0.00 C ATOM 0 H TRP A 5 2.421 11.624 -3.617 1.00 0.00 H new ATOM 0 HA TRP A 5 3.081 12.929 -1.405 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.676 13.261 -0.986 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.961 13.223 -2.715 1.00 0.00 H new ATOM 0 HD1 TRP A 5 0.184 11.042 -4.060 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.540 9.186 -3.544 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.381 11.846 0.954 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -2.967 8.212 -1.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.931 10.444 2.285 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.222 8.627 1.197 1.00 0.00 H new ATOM 84 N GLY A 6 2.804 11.799 0.817 1.00 0.00 N ATOM 85 CA GLY A 6 2.866 11.040 2.059 1.00 0.00 C ATOM 86 C GLY A 6 3.259 11.909 3.249 1.00 0.00 C ATOM 87 O GLY A 6 2.723 13.001 3.440 1.00 0.00 O ATOM 0 H GLY A 6 3.077 12.778 0.898 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.896 10.582 2.251 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.586 10.229 1.951 1.00 0.00 H new ATOM 91 N PHE A 7 4.170 11.393 4.073 1.00 0.00 N ATOM 92 CA PHE A 7 4.603 12.102 5.277 1.00 0.00 C ATOM 93 C PHE A 7 5.745 13.086 5.021 1.00 0.00 C ATOM 94 O PHE A 7 5.590 14.285 5.246 1.00 0.00 O ATOM 95 CB PHE A 7 5.039 11.087 6.331 1.00 0.00 C ATOM 96 CG PHE A 7 3.832 10.333 6.829 1.00 0.00 C ATOM 97 CD1 PHE A 7 3.041 10.877 7.848 1.00 0.00 C ATOM 98 CD2 PHE A 7 3.500 9.094 6.269 1.00 0.00 C ATOM 99 CE1 PHE A 7 1.918 10.181 8.308 1.00 0.00 C ATOM 100 CE2 PHE A 7 2.377 8.397 6.730 1.00 0.00 C ATOM 101 CZ PHE A 7 1.585 8.941 7.748 1.00 0.00 C ATOM 0 H PHE A 7 4.621 10.490 3.930 1.00 0.00 H new ATOM 0 HA PHE A 7 3.751 12.687 5.624 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.765 10.394 5.906 1.00 0.00 H new ATOM 0 HB3 PHE A 7 5.531 11.596 7.160 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.298 11.834 8.279 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.110 8.676 5.482 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.308 10.600 9.095 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.122 7.440 6.300 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.717 8.405 8.102 1.00 0.00 H new ATOM 111 N GLU A 8 6.901 12.585 4.585 1.00 0.00 N ATOM 112 CA GLU A 8 8.046 13.464 4.352 1.00 0.00 C ATOM 113 C GLU A 8 7.662 14.649 3.478 1.00 0.00 C ATOM 114 O GLU A 8 6.654 14.609 2.771 1.00 0.00 O ATOM 115 CB GLU A 8 9.181 12.705 3.660 1.00 0.00 C ATOM 116 CG GLU A 8 8.655 12.039 2.387 1.00 0.00 C ATOM 117 CD GLU A 8 9.799 11.741 1.419 1.00 0.00 C ATOM 118 OE1 GLU A 8 10.283 12.629 0.717 1.00 0.00 O ATOM 0 H GLU A 8 7.068 11.598 4.390 1.00 0.00 H new ATOM 0 HA GLU A 8 8.377 13.822 5.327 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.993 13.390 3.415 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.591 11.952 4.333 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.138 11.114 2.642 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.925 12.690 1.905 1.00 0.00 H new ATOM 125 N ASN A 9 8.491 15.689 3.498 1.00 0.00 N ATOM 126 CA ASN A 9 8.237 16.855 2.663 1.00 0.00 C ATOM 127 C ASN A 9 6.773 17.273 2.775 1.00 0.00 C ATOM 128 O ASN A 9 6.244 17.995 1.932 1.00 0.00 O ATOM 129 CB ASN A 9 8.593 16.476 1.220 1.00 0.00 C ATOM 130 CG ASN A 9 8.092 17.507 0.223 1.00 0.00 C ATOM 131 OD1 ASN A 9 8.550 18.651 0.225 1.00 0.00 O ATOM 132 ND2 ASN A 9 7.162 17.170 -0.635 1.00 0.00 N ATOM 0 H ASN A 9 9.331 15.747 4.074 1.00 0.00 H new ATOM 0 HA ASN A 9 8.842 17.702 2.985 1.00 0.00 H new ATOM 0 HB2 ASN A 9 9.674 16.377 1.127 1.00 0.00 H new ATOM 0 HB3 ASN A 9 8.162 15.503 0.983 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.814 17.856 -1.305 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.786 16.222 -0.633 1.00 0.00 H new ATOM 139 N ASP A 10 6.121 16.803 3.832 1.00 0.00 N ATOM 140 CA ASP A 10 4.719 17.124 4.045 1.00 0.00 C ATOM 141 C ASP A 10 3.923 16.816 2.785 1.00 0.00 C ATOM 142 O ASP A 10 2.764 17.208 2.662 1.00 0.00 O ATOM 143 CB ASP A 10 4.563 18.604 4.399 1.00 0.00 C ATOM 144 CG ASP A 10 3.169 18.861 4.959 1.00 0.00 C ATOM 145 OD1 ASP A 10 2.619 19.912 4.670 1.00 0.00 O ATOM 146 OD2 ASP A 10 2.669 18.005 5.671 1.00 0.00 O ATOM 0 H ASP A 10 6.537 16.205 4.546 1.00 0.00 H new ATOM 0 HA ASP A 10 4.342 16.520 4.870 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.317 18.893 5.131 1.00 0.00 H new ATOM 0 HB3 ASP A 10 4.727 19.218 3.513 1.00 0.00 H new ATOM 151 N TRP A 11 4.556 16.113 1.848 1.00 0.00 N ATOM 152 CA TRP A 11 3.888 15.763 0.602 1.00 0.00 C ATOM 153 C TRP A 11 4.567 14.576 -0.084 1.00 0.00 C ATOM 154 O TRP A 11 4.653 14.532 -1.311 1.00 0.00 O ATOM 155 CB TRP A 11 3.861 16.972 -0.338 1.00 0.00 C ATOM 156 CG TRP A 11 2.921 16.711 -1.469 1.00 0.00 C ATOM 157 CD1 TRP A 11 3.288 16.322 -2.711 1.00 0.00 C ATOM 158 CD2 TRP A 11 1.468 16.820 -1.486 1.00 0.00 C ATOM 159 NE1 TRP A 11 2.153 16.179 -3.488 1.00 0.00 N ATOM 160 CE2 TRP A 11 1.007 16.475 -2.777 1.00 0.00 C ATOM 161 CE3 TRP A 11 0.517 17.179 -0.515 1.00 0.00 C ATOM 162 CZ2 TRP A 11 -0.352 16.487 -3.095 1.00 0.00 C ATOM 163 CZ3 TRP A 11 -0.852 17.192 -0.830 1.00 0.00 C ATOM 164 CH2 TRP A 11 -1.284 16.846 -2.118 1.00 0.00 C ATOM 0 H TRP A 11 5.517 15.780 1.928 1.00 0.00 H new ATOM 0 HA TRP A 11 2.866 15.470 0.841 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.549 17.862 0.208 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.862 17.168 -0.722 1.00 0.00 H new ATOM 0 HD1 TRP A 11 4.302 16.151 -3.042 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.161 15.890 -4.466 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.841 17.447 0.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.681 16.221 -4.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.575 17.470 -0.077 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.338 16.857 -2.355 1.00 0.00 H new ATOM 175 N SER A 12 5.030 13.607 0.711 1.00 0.00 N ATOM 176 CA SER A 12 5.657 12.407 0.161 1.00 0.00 C ATOM 177 C SER A 12 5.806 11.344 1.259 1.00 0.00 C ATOM 178 O SER A 12 5.921 11.675 2.437 1.00 0.00 O ATOM 179 CB SER A 12 7.006 12.752 -0.488 1.00 0.00 C ATOM 180 OG SER A 12 6.831 12.845 -1.896 1.00 0.00 O ATOM 0 H SER A 12 4.982 13.631 1.730 1.00 0.00 H new ATOM 0 HA SER A 12 5.019 11.994 -0.620 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.384 13.695 -0.092 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.745 11.987 -0.250 1.00 0.00 H new ATOM 0 HG SER A 12 7.428 12.209 -2.343 1.00 0.00 H new ATOM 186 N CYS A 13 5.783 10.067 0.865 1.00 0.00 N ATOM 187 CA CYS A 13 5.904 8.964 1.829 1.00 0.00 C ATOM 188 C CYS A 13 7.366 8.736 2.190 1.00 0.00 C ATOM 189 O CYS A 13 8.262 9.134 1.450 1.00 0.00 O ATOM 190 CB CYS A 13 5.283 7.672 1.239 1.00 0.00 C ATOM 191 SG CYS A 13 3.788 7.211 2.160 1.00 0.00 S ATOM 0 H CYS A 13 5.683 9.771 -0.106 1.00 0.00 H new ATOM 0 HA CYS A 13 5.362 9.228 2.737 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.038 7.826 0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.009 6.860 1.281 1.00 0.00 H new ATOM 196 N VAL A 14 7.592 8.095 3.337 1.00 0.00 N ATOM 197 CA VAL A 14 8.946 7.806 3.810 1.00 0.00 C ATOM 198 C VAL A 14 9.326 6.369 3.457 1.00 0.00 C ATOM 199 O VAL A 14 8.630 5.704 2.691 1.00 0.00 O ATOM 200 CB VAL A 14 9.019 7.996 5.328 1.00 0.00 C ATOM 201 CG1 VAL A 14 8.998 9.488 5.662 1.00 0.00 C ATOM 202 CG2 VAL A 14 7.815 7.316 5.984 1.00 0.00 C ATOM 0 H VAL A 14 6.852 7.765 3.957 1.00 0.00 H new ATOM 0 HA VAL A 14 9.642 8.491 3.327 1.00 0.00 H new ATOM 0 HB VAL A 14 9.942 7.553 5.702 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.050 9.620 6.743 1.00 0.00 H new ATOM 0 HG12 VAL A 14 9.853 9.977 5.195 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.076 9.932 5.286 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.865 7.450 7.065 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.895 7.761 5.606 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.826 6.252 5.750 1.00 0.00 H new ATOM 212 N ARG A 15 10.429 5.888 4.021 1.00 0.00 N ATOM 213 CA ARG A 15 10.874 4.526 3.743 1.00 0.00 C ATOM 214 C ARG A 15 9.741 3.543 3.978 1.00 0.00 C ATOM 215 O ARG A 15 9.515 2.635 3.179 1.00 0.00 O ATOM 216 CB ARG A 15 12.043 4.162 4.660 1.00 0.00 C ATOM 217 CG ARG A 15 13.283 4.938 4.233 1.00 0.00 C ATOM 218 CD ARG A 15 14.421 4.691 5.225 1.00 0.00 C ATOM 219 NE ARG A 15 14.837 3.293 5.189 1.00 0.00 N ATOM 220 CZ ARG A 15 15.753 2.830 6.034 1.00 0.00 C ATOM 221 NH1 ARG A 15 16.110 1.576 5.987 1.00 0.00 N ATOM 222 NH2 ARG A 15 16.298 3.632 6.909 1.00 0.00 N ATOM 0 H ARG A 15 11.024 6.411 4.664 1.00 0.00 H new ATOM 0 HA ARG A 15 11.190 4.473 2.701 1.00 0.00 H new ATOM 0 HB2 ARG A 15 11.794 4.395 5.695 1.00 0.00 H new ATOM 0 HB3 ARG A 15 12.237 3.090 4.612 1.00 0.00 H new ATOM 0 HG2 ARG A 15 13.588 4.631 3.233 1.00 0.00 H new ATOM 0 HG3 ARG A 15 13.057 6.003 4.184 1.00 0.00 H new ATOM 0 HD2 ARG A 15 15.267 5.334 4.984 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.097 4.954 6.232 1.00 0.00 H new ATOM 0 HE ARG A 15 14.419 2.662 4.506 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.686 0.950 5.302 1.00 0.00 H new ATOM 0 HH12 ARG A 15 16.813 1.221 6.635 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.021 4.613 6.944 1.00 0.00 H new ATOM 0 HH22 ARG A 15 17.001 3.277 7.558 1.00 0.00 H new ATOM 236 N VAL A 16 9.031 3.728 5.087 1.00 0.00 N ATOM 237 CA VAL A 16 7.916 2.852 5.438 1.00 0.00 C ATOM 238 C VAL A 16 6.674 3.676 5.774 1.00 0.00 C ATOM 239 O VAL A 16 6.704 4.524 6.665 1.00 0.00 O ATOM 240 CB VAL A 16 8.330 1.995 6.639 1.00 0.00 C ATOM 241 CG1 VAL A 16 7.440 0.752 6.728 1.00 0.00 C ATOM 242 CG2 VAL A 16 9.792 1.568 6.460 1.00 0.00 C ATOM 0 H VAL A 16 9.207 4.476 5.758 1.00 0.00 H new ATOM 0 HA VAL A 16 7.672 2.210 4.592 1.00 0.00 H new ATOM 0 HB VAL A 16 8.219 2.573 7.556 1.00 0.00 H new ATOM 0 HG11 VAL A 16 7.742 0.149 7.584 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.400 1.057 6.847 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.544 0.164 5.816 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.099 0.957 7.309 1.00 0.00 H new ATOM 0 HG22 VAL A 16 9.892 0.990 5.541 1.00 0.00 H new ATOM 0 HG23 VAL A 16 10.425 2.453 6.402 1.00 0.00 H new ATOM 252 N CYS A 17 5.583 3.419 5.056 1.00 0.00 N ATOM 253 CA CYS A 17 4.338 4.145 5.286 1.00 0.00 C ATOM 254 C CYS A 17 3.150 3.353 4.744 1.00 0.00 C ATOM 255 O CYS A 17 2.128 3.324 5.410 1.00 0.00 O ATOM 256 CB CYS A 17 4.396 5.520 4.609 1.00 0.00 C ATOM 257 SG CYS A 17 4.165 5.336 2.820 1.00 0.00 S ATOM 258 OXT CYS A 17 3.280 2.789 3.669 1.00 0.00 O ATOM 0 H CYS A 17 5.536 2.719 4.316 1.00 0.00 H new ATOM 0 HA CYS A 17 4.211 4.280 6.360 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.623 6.170 5.019 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.355 5.996 4.814 1.00 0.00 H new