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 Set 1.1: A 9 ASN : amide:sc= -21.8! C(o=-25!,f=-8.7!) USER MOD Set 1.2: A 12 SER OG : rot 161:sc= -3.56! USER MOD Single : A 1 GLY N :NH3+ 180:sc= -2.31! (180deg=-2.31!) USER MOD Single : A 4 ASN : amide:sc= -3.62! C(o=-3.6!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.287 10.410 1.247 1.00 0.00 N ATOM 2 CA GLY A 1 11.383 10.040 0.342 1.00 0.00 C ATOM 3 C GLY A 1 10.870 9.403 -0.956 1.00 0.00 C ATOM 4 O GLY A 1 11.463 8.449 -1.460 1.00 0.00 O ATOM 0 H3 GLY A 1 10.679 10.836 2.111 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.970 10.927 0.103 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.051 9.343 0.848 1.00 0.00 H new ATOM 8 N ARG A 2 9.777 9.938 -1.501 1.00 0.00 N ATOM 9 CA ARG A 2 9.217 9.408 -2.749 1.00 0.00 C ATOM 10 C ARG A 2 8.031 10.268 -3.246 1.00 0.00 C ATOM 11 O ARG A 2 6.931 10.167 -2.705 1.00 0.00 O ATOM 12 CB ARG A 2 8.735 7.961 -2.535 1.00 0.00 C ATOM 13 CG ARG A 2 7.939 7.825 -1.204 1.00 0.00 C ATOM 14 CD ARG A 2 8.666 6.875 -0.241 1.00 0.00 C ATOM 15 NE ARG A 2 8.929 5.599 -0.896 1.00 0.00 N ATOM 16 CZ ARG A 2 7.945 4.749 -1.171 1.00 0.00 C ATOM 17 NH1 ARG A 2 8.209 3.618 -1.765 1.00 0.00 N ATOM 18 NH2 ARG A 2 6.715 5.042 -0.844 1.00 0.00 N ATOM 0 H ARG A 2 9.266 10.727 -1.106 1.00 0.00 H new ATOM 0 HA ARG A 2 10.004 9.433 -3.503 1.00 0.00 H new ATOM 0 HB2 ARG A 2 8.105 7.657 -3.371 1.00 0.00 H new ATOM 0 HB3 ARG A 2 9.592 7.288 -2.520 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.823 8.805 -0.740 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.937 7.449 -1.409 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.604 7.324 0.086 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.060 6.716 0.651 1.00 0.00 H new ATOM 0 HE ARG A 2 9.887 5.354 -1.148 1.00 0.00 H new ATOM 0 HH11 ARG A 2 9.170 3.387 -2.018 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.455 2.965 -1.977 1.00 0.00 H new ATOM 0 HH21 ARG A 2 6.508 5.925 -0.377 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.961 4.388 -1.056 1.00 0.00 H new ATOM 32 N PRO A 3 8.215 11.092 -4.262 1.00 0.00 N ATOM 33 CA PRO A 3 7.113 11.954 -4.805 1.00 0.00 C ATOM 34 C PRO A 3 5.793 11.194 -4.963 1.00 0.00 C ATOM 35 O PRO A 3 5.489 10.674 -6.035 1.00 0.00 O ATOM 36 CB PRO A 3 7.662 12.412 -6.162 1.00 0.00 C ATOM 37 CG PRO A 3 9.145 12.443 -5.977 1.00 0.00 C ATOM 38 CD PRO A 3 9.472 11.298 -5.012 1.00 0.00 C ATOM 0 HA PRO A 3 6.867 12.779 -4.136 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.376 11.724 -6.958 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.276 13.394 -6.435 1.00 0.00 H new ATOM 0 HG2 PRO A 3 9.660 12.311 -6.928 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.468 13.401 -5.570 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.769 10.397 -5.548 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.295 11.559 -4.347 1.00 0.00 H new ATOM 46 N ASN A 4 5.011 11.137 -3.885 1.00 0.00 N ATOM 47 CA ASN A 4 3.728 10.440 -3.920 1.00 0.00 C ATOM 48 C ASN A 4 2.812 10.916 -2.791 1.00 0.00 C ATOM 49 O ASN A 4 1.962 10.163 -2.316 1.00 0.00 O ATOM 50 CB ASN A 4 3.953 8.932 -3.794 1.00 0.00 C ATOM 51 CG ASN A 4 4.652 8.401 -5.042 1.00 0.00 C ATOM 52 OD1 ASN A 4 4.209 8.661 -6.160 1.00 0.00 O ATOM 53 ND2 ASN A 4 5.726 7.667 -4.917 1.00 0.00 N ATOM 0 H ASN A 4 5.241 11.561 -2.986 1.00 0.00 H new ATOM 0 HA ASN A 4 3.247 10.663 -4.872 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.556 8.719 -2.911 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.998 8.424 -3.658 1.00 0.00 H new ATOM 0 HD21 ASN A 4 6.198 7.309 -5.747 1.00 0.00 H new ATOM 0 HD22 ASN A 4 6.092 7.452 -3.989 1.00 0.00 H new ATOM 60 N TRP A 5 2.986 12.167 -2.366 1.00 0.00 N ATOM 61 CA TRP A 5 2.162 12.718 -1.292 1.00 0.00 C ATOM 62 C TRP A 5 2.085 11.748 -0.116 1.00 0.00 C ATOM 63 O TRP A 5 1.212 10.881 -0.068 1.00 0.00 O ATOM 64 CB TRP A 5 0.752 13.007 -1.811 1.00 0.00 C ATOM 65 CG TRP A 5 -0.068 13.598 -0.711 1.00 0.00 C ATOM 66 CD1 TRP A 5 -0.038 14.897 -0.333 1.00 0.00 C ATOM 67 CD2 TRP A 5 -1.040 12.942 0.155 1.00 0.00 C ATOM 68 NE1 TRP A 5 -0.926 15.079 0.712 1.00 0.00 N ATOM 69 CE2 TRP A 5 -1.569 13.904 1.048 1.00 0.00 C ATOM 70 CE3 TRP A 5 -1.508 11.620 0.252 1.00 0.00 C ATOM 71 CZ2 TRP A 5 -2.527 13.566 2.004 1.00 0.00 C ATOM 72 CZ3 TRP A 5 -2.473 11.276 1.212 1.00 0.00 C ATOM 73 CH2 TRP A 5 -2.982 12.247 2.086 1.00 0.00 C ATOM 0 H TRP A 5 3.681 12.811 -2.744 1.00 0.00 H new ATOM 0 HA TRP A 5 2.622 13.645 -0.950 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.797 13.694 -2.656 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.289 12.088 -2.172 1.00 0.00 H new ATOM 0 HD1 TRP A 5 0.578 15.666 -0.775 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.086 15.972 1.178 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.123 10.864 -0.416 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -2.914 14.318 2.676 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -2.825 10.257 1.278 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.725 11.976 2.822 1.00 0.00 H new ATOM 84 N GLY A 6 3.012 11.901 0.832 1.00 0.00 N ATOM 85 CA GLY A 6 3.055 11.037 2.014 1.00 0.00 C ATOM 86 C GLY A 6 3.467 11.825 3.254 1.00 0.00 C ATOM 87 O GLY A 6 3.083 12.983 3.421 1.00 0.00 O ATOM 0 H GLY A 6 3.742 12.613 0.805 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.076 10.586 2.175 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.758 10.221 1.847 1.00 0.00 H new ATOM 91 N PHE A 7 4.229 11.182 4.133 1.00 0.00 N ATOM 92 CA PHE A 7 4.662 11.825 5.368 1.00 0.00 C ATOM 93 C PHE A 7 5.806 12.819 5.139 1.00 0.00 C ATOM 94 O PHE A 7 5.678 13.994 5.479 1.00 0.00 O ATOM 95 CB PHE A 7 5.108 10.765 6.369 1.00 0.00 C ATOM 96 CG PHE A 7 3.925 9.932 6.801 1.00 0.00 C ATOM 97 CD1 PHE A 7 3.107 10.368 7.851 1.00 0.00 C ATOM 98 CD2 PHE A 7 3.652 8.721 6.158 1.00 0.00 C ATOM 99 CE1 PHE A 7 2.015 9.590 8.256 1.00 0.00 C ATOM 100 CE2 PHE A 7 2.559 7.943 6.562 1.00 0.00 C ATOM 101 CZ PHE A 7 1.741 8.378 7.611 1.00 0.00 C ATOM 0 H PHE A 7 4.557 10.224 4.015 1.00 0.00 H new ATOM 0 HA PHE A 7 3.811 12.384 5.758 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.868 10.126 5.920 1.00 0.00 H new ATOM 0 HB3 PHE A 7 5.564 11.242 7.237 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.318 11.303 8.348 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.284 8.385 5.349 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.384 9.925 9.066 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.348 7.008 6.064 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.898 7.779 7.923 1.00 0.00 H new ATOM 111 N GLU A 8 6.928 12.357 4.578 1.00 0.00 N ATOM 112 CA GLU A 8 8.060 13.258 4.350 1.00 0.00 C ATOM 113 C GLU A 8 7.613 14.473 3.536 1.00 0.00 C ATOM 114 O GLU A 8 6.776 14.352 2.641 1.00 0.00 O ATOM 115 CB GLU A 8 9.209 12.545 3.612 1.00 0.00 C ATOM 116 CG GLU A 8 8.695 11.920 2.313 1.00 0.00 C ATOM 117 CD GLU A 8 9.841 11.668 1.329 1.00 0.00 C ATOM 118 OE1 GLU A 8 10.312 12.591 0.663 1.00 0.00 O ATOM 0 H GLU A 8 7.075 11.392 4.281 1.00 0.00 H new ATOM 0 HA GLU A 8 8.424 13.581 5.325 1.00 0.00 H new ATOM 0 HB2 GLU A 8 10.006 13.255 3.392 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.638 11.773 4.251 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.188 10.980 2.534 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.958 12.580 1.856 1.00 0.00 H new ATOM 125 N ASN A 9 8.180 15.638 3.848 1.00 0.00 N ATOM 126 CA ASN A 9 7.845 16.875 3.134 1.00 0.00 C ATOM 127 C ASN A 9 6.343 16.985 2.871 1.00 0.00 C ATOM 128 O ASN A 9 5.908 17.803 2.060 1.00 0.00 O ATOM 129 CB ASN A 9 8.595 16.925 1.795 1.00 0.00 C ATOM 130 CG ASN A 9 8.465 15.589 1.061 1.00 0.00 C ATOM 131 OD1 ASN A 9 9.421 14.815 1.017 1.00 0.00 O ATOM 132 ND2 ASN A 9 7.336 15.263 0.482 1.00 0.00 N ATOM 0 H ASN A 9 8.872 15.754 4.588 1.00 0.00 H new ATOM 0 HA ASN A 9 8.146 17.711 3.765 1.00 0.00 H new ATOM 0 HB2 ASN A 9 8.194 17.728 1.176 1.00 0.00 H new ATOM 0 HB3 ASN A 9 9.647 17.151 1.968 1.00 0.00 H new ATOM 0 HD21 ASN A 9 7.251 14.370 -0.003 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.542 15.902 0.517 1.00 0.00 H new ATOM 139 N ASP A 10 5.559 16.151 3.541 1.00 0.00 N ATOM 140 CA ASP A 10 4.112 16.159 3.351 1.00 0.00 C ATOM 141 C ASP A 10 3.753 15.990 1.873 1.00 0.00 C ATOM 142 O ASP A 10 2.576 15.970 1.511 1.00 0.00 O ATOM 143 CB ASP A 10 3.521 17.470 3.873 1.00 0.00 C ATOM 144 CG ASP A 10 2.003 17.355 3.975 1.00 0.00 C ATOM 145 OD1 ASP A 10 1.516 16.239 4.048 1.00 0.00 O ATOM 146 OD2 ASP A 10 1.349 18.385 3.979 1.00 0.00 O ATOM 0 H ASP A 10 5.896 15.465 4.216 1.00 0.00 H new ATOM 0 HA ASP A 10 3.693 15.322 3.910 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.943 17.705 4.850 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.788 18.290 3.206 1.00 0.00 H new ATOM 151 N TRP A 11 4.774 15.866 1.016 1.00 0.00 N ATOM 152 CA TRP A 11 4.562 15.695 -0.426 1.00 0.00 C ATOM 153 C TRP A 11 5.010 14.303 -0.871 1.00 0.00 C ATOM 154 O TRP A 11 4.903 13.952 -2.046 1.00 0.00 O ATOM 155 CB TRP A 11 5.329 16.767 -1.209 1.00 0.00 C ATOM 156 CG TRP A 11 5.212 18.075 -0.495 1.00 0.00 C ATOM 157 CD1 TRP A 11 4.111 18.502 0.166 1.00 0.00 C ATOM 158 CD2 TRP A 11 6.208 19.128 -0.356 1.00 0.00 C ATOM 159 NE1 TRP A 11 4.369 19.752 0.700 1.00 0.00 N ATOM 160 CE2 TRP A 11 5.648 20.180 0.406 1.00 0.00 C ATOM 161 CE3 TRP A 11 7.530 19.270 -0.814 1.00 0.00 C ATOM 162 CZ2 TRP A 11 6.375 21.333 0.703 1.00 0.00 C ATOM 163 CZ3 TRP A 11 8.264 20.430 -0.516 1.00 0.00 C ATOM 164 CH2 TRP A 11 7.688 21.459 0.242 1.00 0.00 C ATOM 0 H TRP A 11 5.755 15.881 1.296 1.00 0.00 H new ATOM 0 HA TRP A 11 3.497 15.803 -0.631 1.00 0.00 H new ATOM 0 HB2 TRP A 11 6.377 16.484 -1.305 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.928 16.853 -2.219 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.184 17.957 0.261 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.696 20.292 1.245 1.00 0.00 H new ATOM 0 HE3 TRP A 11 7.983 18.483 -1.398 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.926 22.123 1.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 9.278 20.530 -0.873 1.00 0.00 H new ATOM 0 HH2 TRP A 11 8.258 22.348 0.469 1.00 0.00 H new ATOM 175 N SER A 12 5.489 13.508 0.081 1.00 0.00 N ATOM 176 CA SER A 12 5.924 12.146 -0.217 1.00 0.00 C ATOM 177 C SER A 12 5.944 11.282 1.046 1.00 0.00 C ATOM 178 O SER A 12 5.838 11.791 2.161 1.00 0.00 O ATOM 179 CB SER A 12 7.298 12.151 -0.898 1.00 0.00 C ATOM 180 OG SER A 12 8.158 13.096 -0.279 1.00 0.00 O ATOM 0 H SER A 12 5.586 13.780 1.059 1.00 0.00 H new ATOM 0 HA SER A 12 5.203 11.708 -0.907 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.741 11.157 -0.843 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.185 12.391 -1.955 1.00 0.00 H new ATOM 0 HG SER A 12 9.089 12.884 -0.499 1.00 0.00 H new ATOM 186 N CYS A 13 6.059 9.965 0.856 1.00 0.00 N ATOM 187 CA CYS A 13 6.074 9.017 1.980 1.00 0.00 C ATOM 188 C CYS A 13 7.503 8.601 2.328 1.00 0.00 C ATOM 189 O CYS A 13 8.428 8.815 1.543 1.00 0.00 O ATOM 190 CB CYS A 13 5.248 7.781 1.623 1.00 0.00 C ATOM 191 SG CYS A 13 4.890 6.856 3.135 1.00 0.00 S ATOM 0 H CYS A 13 6.143 9.529 -0.062 1.00 0.00 H new ATOM 0 HA CYS A 13 5.640 9.509 2.850 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.320 8.077 1.134 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.794 7.154 0.918 1.00 0.00 H new ATOM 196 N VAL A 14 7.684 8.029 3.519 1.00 0.00 N ATOM 197 CA VAL A 14 9.014 7.604 3.968 1.00 0.00 C ATOM 198 C VAL A 14 9.275 6.153 3.566 1.00 0.00 C ATOM 199 O VAL A 14 8.669 5.645 2.625 1.00 0.00 O ATOM 200 CB VAL A 14 9.121 7.745 5.488 1.00 0.00 C ATOM 201 CG1 VAL A 14 8.893 9.207 5.881 1.00 0.00 C ATOM 202 CG2 VAL A 14 8.065 6.865 6.160 1.00 0.00 C ATOM 0 H VAL A 14 6.934 7.850 4.187 1.00 0.00 H new ATOM 0 HA VAL A 14 9.761 8.240 3.493 1.00 0.00 H new ATOM 0 HB VAL A 14 10.113 7.431 5.813 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.969 9.309 6.964 1.00 0.00 H new ATOM 0 HG12 VAL A 14 9.646 9.834 5.404 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.901 9.521 5.556 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.142 6.966 7.243 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.072 7.177 5.836 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.227 5.824 5.881 1.00 0.00 H new ATOM 212 N ARG A 15 10.182 5.487 4.274 1.00 0.00 N ATOM 213 CA ARG A 15 10.501 4.094 3.963 1.00 0.00 C ATOM 214 C ARG A 15 9.491 3.147 4.611 1.00 0.00 C ATOM 215 O ARG A 15 8.982 2.231 3.963 1.00 0.00 O ATOM 216 CB ARG A 15 11.911 3.751 4.462 1.00 0.00 C ATOM 217 CG ARG A 15 12.399 2.435 3.822 1.00 0.00 C ATOM 218 CD ARG A 15 13.068 2.714 2.467 1.00 0.00 C ATOM 219 NE ARG A 15 13.437 1.457 1.821 1.00 0.00 N ATOM 220 CZ ARG A 15 14.594 0.857 2.083 1.00 0.00 C ATOM 221 NH1 ARG A 15 14.898 -0.262 1.486 1.00 0.00 N ATOM 222 NH2 ARG A 15 15.423 1.384 2.942 1.00 0.00 N ATOM 0 H ARG A 15 10.704 5.881 5.057 1.00 0.00 H new ATOM 0 HA ARG A 15 10.456 3.971 2.881 1.00 0.00 H new ATOM 0 HB2 ARG A 15 12.598 4.560 4.215 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.907 3.656 5.548 1.00 0.00 H new ATOM 0 HG2 ARG A 15 13.105 1.939 4.488 1.00 0.00 H new ATOM 0 HG3 ARG A 15 11.558 1.755 3.686 1.00 0.00 H new ATOM 0 HD2 ARG A 15 12.388 3.276 1.826 1.00 0.00 H new ATOM 0 HD3 ARG A 15 13.954 3.332 2.611 1.00 0.00 H new ATOM 0 HE ARG A 15 12.793 1.030 1.155 1.00 0.00 H new ATOM 0 HH11 ARG A 15 14.248 -0.677 0.818 1.00 0.00 H new ATOM 0 HH12 ARG A 15 15.786 -0.722 1.687 1.00 0.00 H new ATOM 0 HH21 ARG A 15 15.183 2.257 3.413 1.00 0.00 H new ATOM 0 HH22 ARG A 15 16.311 0.923 3.143 1.00 0.00 H new ATOM 236 N VAL A 16 9.215 3.364 5.894 1.00 0.00 N ATOM 237 CA VAL A 16 8.275 2.515 6.623 1.00 0.00 C ATOM 238 C VAL A 16 6.864 2.623 6.045 1.00 0.00 C ATOM 239 O VAL A 16 6.196 1.612 5.828 1.00 0.00 O ATOM 240 CB VAL A 16 8.259 2.913 8.103 1.00 0.00 C ATOM 241 CG1 VAL A 16 7.187 2.111 8.845 1.00 0.00 C ATOM 242 CG2 VAL A 16 9.629 2.622 8.720 1.00 0.00 C ATOM 0 H VAL A 16 9.625 4.115 6.448 1.00 0.00 H new ATOM 0 HA VAL A 16 8.604 1.481 6.522 1.00 0.00 H new ATOM 0 HB VAL A 16 8.035 3.976 8.188 1.00 0.00 H new ATOM 0 HG11 VAL A 16 7.180 2.398 9.896 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.210 2.316 8.407 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.406 1.046 8.761 1.00 0.00 H new ATOM 0 HG21 VAL A 16 9.621 2.904 9.773 1.00 0.00 H new ATOM 0 HG22 VAL A 16 9.850 1.558 8.631 1.00 0.00 H new ATOM 0 HG23 VAL A 16 10.393 3.196 8.196 1.00 0.00 H new ATOM 252 N CYS A 17 6.412 3.852 5.805 1.00 0.00 N ATOM 253 CA CYS A 17 5.072 4.079 5.259 1.00 0.00 C ATOM 254 C CYS A 17 4.057 3.123 5.882 1.00 0.00 C ATOM 255 O CYS A 17 3.891 2.038 5.352 1.00 0.00 O ATOM 256 CB CYS A 17 5.084 3.896 3.741 1.00 0.00 C ATOM 257 SG CYS A 17 6.065 5.219 2.996 1.00 0.00 S ATOM 258 OXT CYS A 17 3.463 3.493 6.881 1.00 0.00 O ATOM 0 H CYS A 17 6.948 4.702 5.978 1.00 0.00 H new ATOM 0 HA CYS A 17 4.779 5.101 5.500 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.505 2.924 3.482 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.066 3.917 3.351 1.00 0.00 H new