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 H2 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Set 1.1: A 9 ASN :FLIP amide:sc= -3.99! C(o=-23!,f=-7.7!) USER MOD Set 1.2: A 12 SER OG : rot 29:sc= -3.7! USER MOD Single : A 1 GLY N :NH3+ 180:sc= -2.45! (180deg=-2.45!) USER MOD Single : A 4 ASN : amide:sc= -5.25! C(o=-5.3!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.667 11.199 1.173 1.00 0.00 N ATOM 2 CA GLY A 1 10.684 11.118 0.114 1.00 0.00 C ATOM 3 C GLY A 1 10.065 10.692 -1.219 1.00 0.00 C ATOM 4 O GLY A 1 9.754 11.533 -2.064 1.00 0.00 O ATOM 0 H3 GLY A 1 10.117 11.490 2.065 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.170 12.087 -0.001 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.457 10.406 0.403 1.00 0.00 H new ATOM 8 N ARG A 2 9.879 9.383 -1.394 1.00 0.00 N ATOM 9 CA ARG A 2 9.286 8.839 -2.616 1.00 0.00 C ATOM 10 C ARG A 2 8.148 9.745 -3.128 1.00 0.00 C ATOM 11 O ARG A 2 7.046 9.707 -2.580 1.00 0.00 O ATOM 12 CB ARG A 2 8.724 7.428 -2.352 1.00 0.00 C ATOM 13 CG ARG A 2 7.947 7.381 -1.014 1.00 0.00 C ATOM 14 CD ARG A 2 8.812 6.746 0.090 1.00 0.00 C ATOM 15 NE ARG A 2 8.930 5.303 -0.134 1.00 0.00 N ATOM 16 CZ ARG A 2 10.033 4.740 -0.645 1.00 0.00 C ATOM 17 NH1 ARG A 2 10.065 3.451 -0.817 1.00 0.00 N ATOM 18 NH2 ARG A 2 11.073 5.462 -0.983 1.00 0.00 N ATOM 0 H ARG A 2 10.132 8.678 -0.702 1.00 0.00 H new ATOM 0 HA ARG A 2 10.069 8.790 -3.373 1.00 0.00 H new ATOM 0 HB2 ARG A 2 8.065 7.137 -3.170 1.00 0.00 H new ATOM 0 HB3 ARG A 2 9.540 6.706 -2.328 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.655 8.389 -0.721 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.029 6.807 -1.140 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.801 7.203 0.097 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.367 6.936 1.067 1.00 0.00 H new ATOM 0 HE ARG A 2 8.141 4.703 0.109 1.00 0.00 H new ATOM 0 HH11 ARG A 2 9.257 2.882 -0.564 1.00 0.00 H new ATOM 0 HH12 ARG A 2 10.898 3.009 -1.205 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.053 6.474 -0.859 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.902 5.012 -1.370 1.00 0.00 H new ATOM 32 N PRO A 3 8.376 10.548 -4.155 1.00 0.00 N ATOM 33 CA PRO A 3 7.319 11.458 -4.703 1.00 0.00 C ATOM 34 C PRO A 3 5.974 10.749 -4.881 1.00 0.00 C ATOM 35 O PRO A 3 5.777 10.007 -5.842 1.00 0.00 O ATOM 36 CB PRO A 3 7.890 11.915 -6.057 1.00 0.00 C ATOM 37 CG PRO A 3 9.378 11.793 -5.921 1.00 0.00 C ATOM 38 CD PRO A 3 9.644 10.676 -4.899 1.00 0.00 C ATOM 0 HA PRO A 3 7.107 12.287 -4.027 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.517 11.293 -6.871 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.598 12.941 -6.281 1.00 0.00 H new ATOM 0 HG2 PRO A 3 9.835 11.554 -6.881 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.813 12.734 -5.586 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.911 9.742 -5.393 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.470 10.933 -4.235 1.00 0.00 H new ATOM 46 N ASN A 4 5.052 10.997 -3.950 1.00 0.00 N ATOM 47 CA ASN A 4 3.723 10.390 -4.009 1.00 0.00 C ATOM 48 C ASN A 4 2.866 10.844 -2.827 1.00 0.00 C ATOM 49 O ASN A 4 1.920 10.159 -2.444 1.00 0.00 O ATOM 50 CB ASN A 4 3.833 8.861 -3.996 1.00 0.00 C ATOM 51 CG ASN A 4 4.783 8.412 -2.894 1.00 0.00 C ATOM 52 OD1 ASN A 4 5.791 7.763 -3.169 1.00 0.00 O ATOM 53 ND2 ASN A 4 4.520 8.720 -1.653 1.00 0.00 N ATOM 0 H ASN A 4 5.201 11.611 -3.149 1.00 0.00 H new ATOM 0 HA ASN A 4 3.249 10.712 -4.936 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.849 8.420 -3.840 1.00 0.00 H new ATOM 0 HB3 ASN A 4 4.192 8.507 -4.962 1.00 0.00 H new ATOM 0 HD21 ASN A 4 5.151 8.422 -0.909 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.683 9.258 -1.427 1.00 0.00 H new ATOM 60 N TRP A 5 3.205 11.999 -2.257 1.00 0.00 N ATOM 61 CA TRP A 5 2.461 12.534 -1.115 1.00 0.00 C ATOM 62 C TRP A 5 2.256 11.471 -0.042 1.00 0.00 C ATOM 63 O TRP A 5 1.448 10.557 -0.199 1.00 0.00 O ATOM 64 CB TRP A 5 1.103 13.057 -1.575 1.00 0.00 C ATOM 65 CG TRP A 5 0.445 13.767 -0.439 1.00 0.00 C ATOM 66 CD1 TRP A 5 0.628 15.070 -0.128 1.00 0.00 C ATOM 67 CD2 TRP A 5 -0.488 13.236 0.543 1.00 0.00 C ATOM 68 NE1 TRP A 5 -0.140 15.374 0.981 1.00 0.00 N ATOM 69 CE2 TRP A 5 -0.845 14.275 1.432 1.00 0.00 C ATOM 70 CE3 TRP A 5 -1.055 11.964 0.746 1.00 0.00 C ATOM 71 CZ2 TRP A 5 -1.735 14.063 2.485 1.00 0.00 C ATOM 72 CZ3 TRP A 5 -1.950 11.746 1.804 1.00 0.00 C ATOM 73 CH2 TRP A 5 -2.289 12.793 2.673 1.00 0.00 C ATOM 0 H TRP A 5 3.985 12.580 -2.564 1.00 0.00 H new ATOM 0 HA TRP A 5 3.045 13.349 -0.688 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.227 13.734 -2.421 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.478 12.232 -1.916 1.00 0.00 H new ATOM 0 HD1 TRP A 5 1.268 15.759 -0.658 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -0.181 16.297 1.413 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.799 11.151 0.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -1.994 14.874 3.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -2.380 10.766 1.950 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -2.977 12.619 3.487 1.00 0.00 H new ATOM 84 N GLY A 6 2.997 11.597 1.056 1.00 0.00 N ATOM 85 CA GLY A 6 2.896 10.644 2.160 1.00 0.00 C ATOM 86 C GLY A 6 2.865 11.357 3.508 1.00 0.00 C ATOM 87 O GLY A 6 1.797 11.724 3.997 1.00 0.00 O ATOM 0 H GLY A 6 3.672 12.347 1.206 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.994 10.044 2.043 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.742 9.957 2.129 1.00 0.00 H new ATOM 91 N PHE A 7 4.038 11.539 4.116 1.00 0.00 N ATOM 92 CA PHE A 7 4.121 12.199 5.418 1.00 0.00 C ATOM 93 C PHE A 7 5.408 13.007 5.554 1.00 0.00 C ATOM 94 O PHE A 7 5.412 14.063 6.187 1.00 0.00 O ATOM 95 CB PHE A 7 4.072 11.150 6.530 1.00 0.00 C ATOM 96 CG PHE A 7 2.810 10.334 6.394 1.00 0.00 C ATOM 97 CD1 PHE A 7 2.868 9.039 5.867 1.00 0.00 C ATOM 98 CD2 PHE A 7 1.585 10.872 6.802 1.00 0.00 C ATOM 99 CE1 PHE A 7 1.699 8.281 5.749 1.00 0.00 C ATOM 100 CE2 PHE A 7 0.414 10.114 6.683 1.00 0.00 C ATOM 101 CZ PHE A 7 0.471 8.818 6.157 1.00 0.00 C ATOM 0 H PHE A 7 4.935 11.242 3.732 1.00 0.00 H new ATOM 0 HA PHE A 7 3.274 12.881 5.501 1.00 0.00 H new ATOM 0 HB2 PHE A 7 4.946 10.501 6.472 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.101 11.636 7.505 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.815 8.625 5.552 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.543 11.872 7.209 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.743 7.281 5.343 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.533 10.529 6.997 1.00 0.00 H new ATOM 0 HZ PHE A 7 -0.432 8.232 6.066 1.00 0.00 H new ATOM 111 N GLU A 8 6.501 12.499 4.978 1.00 0.00 N ATOM 112 CA GLU A 8 7.790 13.186 5.073 1.00 0.00 C ATOM 113 C GLU A 8 7.657 14.677 4.761 1.00 0.00 C ATOM 114 O GLU A 8 7.167 15.456 5.578 1.00 0.00 O ATOM 115 CB GLU A 8 8.805 12.553 4.108 1.00 0.00 C ATOM 116 CG GLU A 8 8.150 12.292 2.743 1.00 0.00 C ATOM 117 CD GLU A 8 9.200 12.363 1.628 1.00 0.00 C ATOM 118 OE1 GLU A 8 9.585 13.448 1.200 1.00 0.00 O ATOM 0 H GLU A 8 6.520 11.627 4.449 1.00 0.00 H new ATOM 0 HA GLU A 8 8.141 13.079 6.099 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.663 13.214 3.987 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.179 11.618 4.525 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.674 11.312 2.742 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.366 13.027 2.561 1.00 0.00 H new ATOM 125 N ASN A 9 8.120 15.064 3.578 1.00 0.00 N ATOM 126 CA ASN A 9 8.073 16.459 3.160 1.00 0.00 C ATOM 127 C ASN A 9 6.660 16.858 2.768 1.00 0.00 C ATOM 128 O ASN A 9 6.466 17.724 1.913 1.00 0.00 O ATOM 129 CB ASN A 9 9.010 16.683 1.973 1.00 0.00 C ATOM 130 CG ASN A 9 8.593 15.828 0.774 1.00 0.00 C ATOM 131 OD1 ASN A 9 7.479 15.139 0.800 1.00 0.00 O flip ATOM 132 ND2 ASN A 9 9.309 15.787 -0.227 1.00 0.00 N flip ATOM 0 H ASN A 9 8.532 14.431 2.892 1.00 0.00 H new ATOM 0 HA ASN A 9 8.393 17.075 4.000 1.00 0.00 H new ATOM 0 HB2 ASN A 9 9.002 17.736 1.693 1.00 0.00 H new ATOM 0 HB3 ASN A 9 10.032 16.437 2.261 1.00 0.00 H new ATOM 0 HD21 ASN A 9 10.178 16.321 -0.255 1.00 0.00 H new ATOM 0 HD22 ASN A 9 9.033 15.219 -1.028 1.00 0.00 H new ATOM 139 N ASP A 10 5.678 16.212 3.386 1.00 0.00 N ATOM 140 CA ASP A 10 4.277 16.496 3.090 1.00 0.00 C ATOM 141 C ASP A 10 3.995 16.315 1.600 1.00 0.00 C ATOM 142 O ASP A 10 2.863 16.487 1.149 1.00 0.00 O ATOM 143 CB ASP A 10 3.929 17.927 3.504 1.00 0.00 C ATOM 144 CG ASP A 10 3.881 18.038 5.024 1.00 0.00 C ATOM 145 OD1 ASP A 10 3.774 19.150 5.512 1.00 0.00 O ATOM 146 OD2 ASP A 10 3.951 17.010 5.676 1.00 0.00 O ATOM 0 H ASP A 10 5.824 15.491 4.092 1.00 0.00 H new ATOM 0 HA ASP A 10 3.661 15.796 3.655 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.670 18.619 3.105 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.966 18.212 3.081 1.00 0.00 H new ATOM 151 N TRP A 11 5.032 15.965 0.841 1.00 0.00 N ATOM 152 CA TRP A 11 4.902 15.755 -0.604 1.00 0.00 C ATOM 153 C TRP A 11 5.290 14.328 -0.971 1.00 0.00 C ATOM 154 O TRP A 11 5.402 13.987 -2.150 1.00 0.00 O ATOM 155 CB TRP A 11 5.790 16.741 -1.361 1.00 0.00 C ATOM 156 CG TRP A 11 5.437 16.705 -2.813 1.00 0.00 C ATOM 157 CD1 TRP A 11 4.257 17.111 -3.332 1.00 0.00 C ATOM 158 CD2 TRP A 11 6.244 16.249 -3.936 1.00 0.00 C ATOM 159 NE1 TRP A 11 4.285 16.930 -4.702 1.00 0.00 N ATOM 160 CE2 TRP A 11 5.489 16.401 -5.123 1.00 0.00 C ATOM 161 CE3 TRP A 11 7.543 15.721 -4.039 1.00 0.00 C ATOM 162 CZ2 TRP A 11 6.005 16.044 -6.368 1.00 0.00 C ATOM 163 CZ3 TRP A 11 8.066 15.360 -5.292 1.00 0.00 C ATOM 164 CH2 TRP A 11 7.298 15.522 -6.454 1.00 0.00 C ATOM 0 H TRP A 11 5.975 15.820 1.202 1.00 0.00 H new ATOM 0 HA TRP A 11 3.862 15.921 -0.884 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.655 17.748 -0.966 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.840 16.483 -1.223 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.427 17.512 -2.768 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.511 17.159 -5.326 1.00 0.00 H new ATOM 0 HE3 TRP A 11 8.142 15.592 -3.150 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.409 16.170 -7.260 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 9.065 14.955 -5.361 1.00 0.00 H new ATOM 0 HH2 TRP A 11 7.706 15.243 -7.415 1.00 0.00 H new ATOM 175 N SER A 12 5.481 13.490 0.046 1.00 0.00 N ATOM 176 CA SER A 12 5.838 12.096 -0.186 1.00 0.00 C ATOM 177 C SER A 12 5.758 11.293 1.112 1.00 0.00 C ATOM 178 O SER A 12 5.323 11.802 2.140 1.00 0.00 O ATOM 179 CB SER A 12 7.247 12.010 -0.784 1.00 0.00 C ATOM 180 OG SER A 12 7.960 13.200 -0.490 1.00 0.00 O ATOM 0 H SER A 12 5.395 13.750 1.029 1.00 0.00 H new ATOM 0 HA SER A 12 5.127 11.668 -0.893 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.774 11.148 -0.376 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.187 11.866 -1.863 1.00 0.00 H new ATOM 0 HG SER A 12 7.626 13.583 0.348 1.00 0.00 H new ATOM 186 N CYS A 13 6.191 10.028 1.049 1.00 0.00 N ATOM 187 CA CYS A 13 6.181 9.137 2.218 1.00 0.00 C ATOM 188 C CYS A 13 7.611 8.805 2.647 1.00 0.00 C ATOM 189 O CYS A 13 8.560 9.051 1.905 1.00 0.00 O ATOM 190 CB CYS A 13 5.408 7.850 1.889 1.00 0.00 C ATOM 191 SG CYS A 13 4.690 7.176 3.409 1.00 0.00 S ATOM 0 H CYS A 13 6.554 9.597 0.199 1.00 0.00 H new ATOM 0 HA CYS A 13 5.684 9.645 3.044 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.622 8.060 1.164 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.075 7.118 1.433 1.00 0.00 H new ATOM 196 N VAL A 14 7.758 8.267 3.852 1.00 0.00 N ATOM 197 CA VAL A 14 9.080 7.925 4.374 1.00 0.00 C ATOM 198 C VAL A 14 9.475 6.517 3.945 1.00 0.00 C ATOM 199 O VAL A 14 8.819 5.909 3.101 1.00 0.00 O ATOM 200 CB VAL A 14 9.074 8.009 5.901 1.00 0.00 C ATOM 201 CG1 VAL A 14 8.758 9.444 6.339 1.00 0.00 C ATOM 202 CG2 VAL A 14 8.009 7.057 6.452 1.00 0.00 C ATOM 0 H VAL A 14 6.985 8.058 4.484 1.00 0.00 H new ATOM 0 HA VAL A 14 9.804 8.634 3.972 1.00 0.00 H new ATOM 0 HB VAL A 14 10.054 7.726 6.286 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.755 9.500 7.428 1.00 0.00 H new ATOM 0 HG12 VAL A 14 9.516 10.120 5.943 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.779 9.733 5.958 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.000 7.112 7.541 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.031 7.343 6.066 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.237 6.037 6.142 1.00 0.00 H new ATOM 212 N ARG A 15 10.551 6.002 4.527 1.00 0.00 N ATOM 213 CA ARG A 15 11.017 4.664 4.186 1.00 0.00 C ATOM 214 C ARG A 15 9.941 3.625 4.490 1.00 0.00 C ATOM 215 O ARG A 15 9.695 2.721 3.690 1.00 0.00 O ATOM 216 CB ARG A 15 12.286 4.338 4.975 1.00 0.00 C ATOM 217 CG ARG A 15 12.819 2.968 4.549 1.00 0.00 C ATOM 218 CD ARG A 15 14.129 2.681 5.283 1.00 0.00 C ATOM 219 NE ARG A 15 14.647 1.374 4.897 1.00 0.00 N ATOM 220 CZ ARG A 15 15.830 0.949 5.329 1.00 0.00 C ATOM 221 NH1 ARG A 15 16.275 -0.223 4.965 1.00 0.00 N ATOM 222 NH2 ARG A 15 16.546 1.702 6.118 1.00 0.00 N ATOM 0 H ARG A 15 11.112 6.484 5.230 1.00 0.00 H new ATOM 0 HA ARG A 15 11.236 4.637 3.119 1.00 0.00 H new ATOM 0 HB2 ARG A 15 13.042 5.104 4.800 1.00 0.00 H new ATOM 0 HB3 ARG A 15 12.072 4.340 6.044 1.00 0.00 H new ATOM 0 HG2 ARG A 15 12.086 2.194 4.775 1.00 0.00 H new ATOM 0 HG3 ARG A 15 12.981 2.948 3.471 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.862 3.454 5.050 1.00 0.00 H new ATOM 0 HD3 ARG A 15 13.965 2.712 6.360 1.00 0.00 H new ATOM 0 HE ARG A 15 14.092 0.776 4.285 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.715 -0.812 4.349 1.00 0.00 H new ATOM 0 HH12 ARG A 15 17.183 -0.549 5.296 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.198 2.617 6.404 1.00 0.00 H new ATOM 0 HH22 ARG A 15 17.454 1.375 6.449 1.00 0.00 H new ATOM 236 N VAL A 16 9.299 3.759 5.649 1.00 0.00 N ATOM 237 CA VAL A 16 8.245 2.825 6.048 1.00 0.00 C ATOM 238 C VAL A 16 6.875 3.387 5.683 1.00 0.00 C ATOM 239 O VAL A 16 6.457 4.420 6.208 1.00 0.00 O ATOM 240 CB VAL A 16 8.310 2.583 7.556 1.00 0.00 C ATOM 241 CG1 VAL A 16 7.413 1.400 7.923 1.00 0.00 C ATOM 242 CG2 VAL A 16 9.753 2.275 7.962 1.00 0.00 C ATOM 0 H VAL A 16 9.487 4.499 6.325 1.00 0.00 H new ATOM 0 HA VAL A 16 8.396 1.883 5.521 1.00 0.00 H new ATOM 0 HB VAL A 16 7.967 3.474 8.081 1.00 0.00 H new ATOM 0 HG11 VAL A 16 7.460 1.228 8.998 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.385 1.620 7.635 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.754 0.508 7.398 1.00 0.00 H new ATOM 0 HG21 VAL A 16 9.800 2.102 9.037 1.00 0.00 H new ATOM 0 HG22 VAL A 16 10.097 1.384 7.436 1.00 0.00 H new ATOM 0 HG23 VAL A 16 10.392 3.119 7.702 1.00 0.00 H new ATOM 252 N CYS A 17 6.185 2.703 4.776 1.00 0.00 N ATOM 253 CA CYS A 17 4.864 3.140 4.337 1.00 0.00 C ATOM 254 C CYS A 17 4.055 1.956 3.818 1.00 0.00 C ATOM 255 O CYS A 17 3.019 1.671 4.397 1.00 0.00 O ATOM 256 CB CYS A 17 5.011 4.179 3.224 1.00 0.00 C ATOM 257 SG CYS A 17 5.897 5.623 3.863 1.00 0.00 S ATOM 258 OXT CYS A 17 4.483 1.350 2.850 1.00 0.00 O ATOM 0 H CYS A 17 6.517 1.847 4.332 1.00 0.00 H new ATOM 0 HA CYS A 17 4.342 3.580 5.187 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.552 3.750 2.380 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.029 4.475 2.855 1.00 0.00 H new