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 H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc=-0.00276 (180deg=-0.00276) USER MOD Single : A 4 ASN : amide:sc= -0.091 K(o=-0.091,f=-0.77) USER MOD Single : A 9 ASN : amide:sc= -2.88! C(o=-2.9!,f=-1.6!) USER MOD Single : A 12 SER OG : rot -80:sc= 0.221 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.476 11.407 1.813 1.00 0.00 N ATOM 2 CA GLY A 1 11.720 10.913 1.173 1.00 0.00 C ATOM 3 C GLY A 1 11.410 9.945 0.041 1.00 0.00 C ATOM 4 O GLY A 1 12.141 8.980 -0.179 1.00 0.00 O ATOM 0 H2 GLY A 1 10.718 12.065 2.581 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.293 11.756 0.787 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.343 10.418 1.918 1.00 0.00 H new ATOM 8 N ARG A 2 10.328 10.198 -0.678 1.00 0.00 N ATOM 9 CA ARG A 2 9.958 9.324 -1.780 1.00 0.00 C ATOM 10 C ARG A 2 8.827 9.946 -2.603 1.00 0.00 C ATOM 11 O ARG A 2 8.044 10.731 -2.085 1.00 0.00 O ATOM 12 CB ARG A 2 9.522 7.949 -1.239 1.00 0.00 C ATOM 13 CG ARG A 2 8.684 8.121 0.027 1.00 0.00 C ATOM 14 CD ARG A 2 8.422 6.754 0.651 1.00 0.00 C ATOM 15 NE ARG A 2 7.486 5.989 -0.173 1.00 0.00 N ATOM 16 CZ ARG A 2 7.909 5.202 -1.162 1.00 0.00 C ATOM 17 NH1 ARG A 2 7.046 4.531 -1.875 1.00 0.00 N ATOM 18 NH2 ARG A 2 9.185 5.110 -1.427 1.00 0.00 N ATOM 0 H ARG A 2 9.700 10.987 -0.523 1.00 0.00 H new ATOM 0 HA ARG A 2 10.826 9.194 -2.426 1.00 0.00 H new ATOM 0 HB2 ARG A 2 8.945 7.419 -1.996 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.400 7.340 -1.023 1.00 0.00 H new ATOM 0 HG2 ARG A 2 9.205 8.763 0.737 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.740 8.611 -0.212 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.359 6.207 0.751 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.016 6.877 1.655 1.00 0.00 H new ATOM 0 HE ARG A 2 6.486 6.060 0.014 1.00 0.00 H new ATOM 0 HH11 ARG A 2 6.049 4.609 -1.675 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.369 3.928 -2.632 1.00 0.00 H new ATOM 0 HH21 ARG A 2 9.860 5.641 -0.877 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.506 4.507 -2.184 1.00 0.00 H new ATOM 32 N PRO A 3 8.719 9.602 -3.862 1.00 0.00 N ATOM 33 CA PRO A 3 7.646 10.138 -4.759 1.00 0.00 C ATOM 34 C PRO A 3 6.245 9.884 -4.198 1.00 0.00 C ATOM 35 O PRO A 3 6.072 9.109 -3.257 1.00 0.00 O ATOM 36 CB PRO A 3 7.865 9.381 -6.093 1.00 0.00 C ATOM 37 CG PRO A 3 8.713 8.201 -5.737 1.00 0.00 C ATOM 38 CD PRO A 3 9.595 8.669 -4.589 1.00 0.00 C ATOM 0 HA PRO A 3 7.708 11.221 -4.871 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.916 9.068 -6.529 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.360 10.014 -6.829 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.099 7.351 -5.439 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.313 7.878 -6.587 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.913 7.838 -3.959 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.499 9.160 -4.948 1.00 0.00 H new ATOM 46 N ASN A 4 5.257 10.556 -4.788 1.00 0.00 N ATOM 47 CA ASN A 4 3.865 10.418 -4.364 1.00 0.00 C ATOM 48 C ASN A 4 3.633 11.186 -3.070 1.00 0.00 C ATOM 49 O ASN A 4 4.565 11.416 -2.312 1.00 0.00 O ATOM 50 CB ASN A 4 3.518 8.934 -4.169 1.00 0.00 C ATOM 51 CG ASN A 4 2.017 8.716 -4.318 1.00 0.00 C ATOM 52 OD1 ASN A 4 1.403 9.239 -5.248 1.00 0.00 O ATOM 53 ND2 ASN A 4 1.388 7.974 -3.451 1.00 0.00 N ATOM 0 H ASN A 4 5.396 11.204 -5.564 1.00 0.00 H new ATOM 0 HA ASN A 4 3.218 10.832 -5.138 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.054 8.329 -4.900 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.844 8.604 -3.182 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.383 7.825 -3.541 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.901 7.542 -2.682 1.00 0.00 H new ATOM 60 N TRP A 5 2.388 11.579 -2.823 1.00 0.00 N ATOM 61 CA TRP A 5 2.062 12.322 -1.609 1.00 0.00 C ATOM 62 C TRP A 5 2.075 11.395 -0.395 1.00 0.00 C ATOM 63 O TRP A 5 1.486 10.315 -0.422 1.00 0.00 O ATOM 64 CB TRP A 5 0.673 12.947 -1.751 1.00 0.00 C ATOM 65 CG TRP A 5 0.547 13.593 -3.097 1.00 0.00 C ATOM 66 CD1 TRP A 5 1.583 13.991 -3.877 1.00 0.00 C ATOM 67 CD2 TRP A 5 -0.666 13.913 -3.839 1.00 0.00 C ATOM 68 NE1 TRP A 5 1.082 14.535 -5.043 1.00 0.00 N ATOM 69 CE2 TRP A 5 -0.296 14.510 -5.068 1.00 0.00 C ATOM 70 CE3 TRP A 5 -2.036 13.747 -3.568 1.00 0.00 C ATOM 71 CZ2 TRP A 5 -1.250 14.927 -5.994 1.00 0.00 C ATOM 72 CZ3 TRP A 5 -3.000 14.166 -4.502 1.00 0.00 C ATOM 73 CH2 TRP A 5 -2.606 14.755 -5.712 1.00 0.00 C ATOM 0 H TRP A 5 1.595 11.399 -3.439 1.00 0.00 H new ATOM 0 HA TRP A 5 2.809 13.103 -1.466 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -0.095 12.183 -1.630 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.514 13.686 -0.966 1.00 0.00 H new ATOM 0 HD1 TRP A 5 2.629 13.898 -3.627 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.661 14.910 -5.794 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -2.349 13.296 -2.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -0.942 15.381 -6.924 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -4.050 14.033 -4.286 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.351 15.075 -6.425 1.00 0.00 H new ATOM 84 N GLY A 6 2.745 11.824 0.672 1.00 0.00 N ATOM 85 CA GLY A 6 2.819 11.025 1.896 1.00 0.00 C ATOM 86 C GLY A 6 3.102 11.911 3.104 1.00 0.00 C ATOM 87 O GLY A 6 2.521 12.988 3.244 1.00 0.00 O ATOM 0 H GLY A 6 3.242 12.714 0.716 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.881 10.490 2.044 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.603 10.274 1.799 1.00 0.00 H new ATOM 91 N PHE A 7 3.991 11.449 3.974 1.00 0.00 N ATOM 92 CA PHE A 7 4.342 12.197 5.175 1.00 0.00 C ATOM 93 C PHE A 7 5.469 13.195 4.909 1.00 0.00 C ATOM 94 O PHE A 7 5.219 14.374 4.671 1.00 0.00 O ATOM 95 CB PHE A 7 4.793 11.231 6.257 1.00 0.00 C ATOM 96 CG PHE A 7 3.632 10.362 6.671 1.00 0.00 C ATOM 97 CD1 PHE A 7 2.675 10.856 7.565 1.00 0.00 C ATOM 98 CD2 PHE A 7 3.508 9.064 6.161 1.00 0.00 C ATOM 99 CE1 PHE A 7 1.595 10.054 7.949 1.00 0.00 C ATOM 100 CE2 PHE A 7 2.429 8.260 6.545 1.00 0.00 C ATOM 101 CZ PHE A 7 1.472 8.756 7.439 1.00 0.00 C ATOM 0 H PHE A 7 4.482 10.561 3.871 1.00 0.00 H new ATOM 0 HA PHE A 7 3.458 12.750 5.493 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.611 10.612 5.889 1.00 0.00 H new ATOM 0 HB3 PHE A 7 5.173 11.783 7.117 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.770 11.857 7.959 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.246 8.683 5.471 1.00 0.00 H new ATOM 0 HE1 PHE A 7 0.857 10.436 8.638 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.334 7.258 6.152 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.638 8.137 7.735 1.00 0.00 H new ATOM 111 N GLU A 8 6.712 12.718 4.963 1.00 0.00 N ATOM 112 CA GLU A 8 7.861 13.596 4.745 1.00 0.00 C ATOM 113 C GLU A 8 7.620 14.523 3.549 1.00 0.00 C ATOM 114 O GLU A 8 6.769 14.250 2.701 1.00 0.00 O ATOM 115 CB GLU A 8 9.123 12.765 4.503 1.00 0.00 C ATOM 116 CG GLU A 8 8.801 11.617 3.564 1.00 0.00 C ATOM 117 CD GLU A 8 10.095 11.008 3.031 1.00 0.00 C ATOM 118 OE1 GLU A 8 10.741 10.207 3.709 1.00 0.00 O ATOM 0 H GLU A 8 6.948 11.744 5.153 1.00 0.00 H new ATOM 0 HA GLU A 8 7.995 14.205 5.639 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.906 13.390 4.075 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.504 12.379 5.449 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.220 10.858 4.088 1.00 0.00 H new ATOM 0 HG3 GLU A 8 8.188 11.973 2.736 1.00 0.00 H new ATOM 125 N ASN A 9 8.370 15.621 3.496 1.00 0.00 N ATOM 126 CA ASN A 9 8.224 16.585 2.407 1.00 0.00 C ATOM 127 C ASN A 9 6.772 17.026 2.289 1.00 0.00 C ATOM 128 O ASN A 9 6.377 17.656 1.310 1.00 0.00 O ATOM 129 CB ASN A 9 8.684 15.959 1.090 1.00 0.00 C ATOM 130 CG ASN A 9 8.407 16.899 -0.078 1.00 0.00 C ATOM 131 OD1 ASN A 9 9.092 17.909 -0.240 1.00 0.00 O ATOM 132 ND2 ASN A 9 7.421 16.629 -0.898 1.00 0.00 N ATOM 0 H ASN A 9 9.079 15.865 4.187 1.00 0.00 H new ATOM 0 HA ASN A 9 8.842 17.456 2.624 1.00 0.00 H new ATOM 0 HB2 ASN A 9 9.750 15.737 1.140 1.00 0.00 H new ATOM 0 HB3 ASN A 9 8.168 15.012 0.932 1.00 0.00 H new ATOM 0 HD21 ASN A 9 7.218 17.257 -1.675 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.857 15.791 -0.759 1.00 0.00 H new ATOM 139 N ASP A 10 5.980 16.688 3.296 1.00 0.00 N ATOM 140 CA ASP A 10 4.567 17.054 3.295 1.00 0.00 C ATOM 141 C ASP A 10 3.883 16.494 2.059 1.00 0.00 C ATOM 142 O ASP A 10 2.721 16.795 1.783 1.00 0.00 O ATOM 143 CB ASP A 10 4.414 18.582 3.311 1.00 0.00 C ATOM 144 CG ASP A 10 5.071 19.162 4.556 1.00 0.00 C ATOM 145 OD1 ASP A 10 4.865 18.608 5.622 1.00 0.00 O ATOM 146 OD2 ASP A 10 5.773 20.153 4.426 1.00 0.00 O ATOM 0 H ASP A 10 6.285 16.166 4.118 1.00 0.00 H new ATOM 0 HA ASP A 10 4.102 16.636 4.188 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.869 19.010 2.418 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.358 18.849 3.290 1.00 0.00 H new ATOM 151 N TRP A 11 4.615 15.668 1.322 1.00 0.00 N ATOM 152 CA TRP A 11 4.080 15.056 0.118 1.00 0.00 C ATOM 153 C TRP A 11 4.880 13.808 -0.248 1.00 0.00 C ATOM 154 O TRP A 11 5.071 13.513 -1.425 1.00 0.00 O ATOM 155 CB TRP A 11 4.096 16.053 -1.050 1.00 0.00 C ATOM 156 CG TRP A 11 3.057 17.107 -0.828 1.00 0.00 C ATOM 157 CD1 TRP A 11 1.721 16.892 -0.797 1.00 0.00 C ATOM 158 CD2 TRP A 11 3.247 18.534 -0.606 1.00 0.00 C ATOM 159 NE1 TRP A 11 1.080 18.098 -0.571 1.00 0.00 N ATOM 160 CE2 TRP A 11 1.978 19.139 -0.444 1.00 0.00 C ATOM 161 CE3 TRP A 11 4.387 19.354 -0.528 1.00 0.00 C ATOM 162 CZ2 TRP A 11 1.845 20.509 -0.215 1.00 0.00 C ATOM 163 CZ3 TRP A 11 4.257 20.733 -0.297 1.00 0.00 C ATOM 164 CH2 TRP A 11 2.988 21.309 -0.141 1.00 0.00 C ATOM 0 H TRP A 11 5.578 15.409 1.538 1.00 0.00 H new ATOM 0 HA TRP A 11 3.048 14.766 0.314 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.081 16.512 -1.135 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.905 15.532 -1.988 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.235 15.936 -0.927 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.068 18.205 -0.506 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.369 18.920 -0.647 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.865 20.948 -0.096 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.139 21.353 -0.239 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.894 22.370 0.036 1.00 0.00 H new ATOM 175 N SER A 12 5.338 13.069 0.761 1.00 0.00 N ATOM 176 CA SER A 12 6.088 11.849 0.511 1.00 0.00 C ATOM 177 C SER A 12 6.031 10.947 1.737 1.00 0.00 C ATOM 178 O SER A 12 6.069 11.421 2.870 1.00 0.00 O ATOM 179 CB SER A 12 7.526 12.193 0.157 1.00 0.00 C ATOM 180 OG SER A 12 7.570 12.763 -1.140 1.00 0.00 O ATOM 0 H SER A 12 5.203 13.294 1.747 1.00 0.00 H new ATOM 0 HA SER A 12 5.645 11.315 -0.329 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.934 12.892 0.887 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.145 11.297 0.193 1.00 0.00 H new ATOM 0 HG SER A 12 7.531 12.051 -1.812 1.00 0.00 H new ATOM 186 N CYS A 13 5.905 9.642 1.506 1.00 0.00 N ATOM 187 CA CYS A 13 5.807 8.690 2.609 1.00 0.00 C ATOM 188 C CYS A 13 7.143 8.608 3.351 1.00 0.00 C ATOM 189 O CYS A 13 8.190 8.940 2.799 1.00 0.00 O ATOM 190 CB CYS A 13 5.404 7.299 2.066 1.00 0.00 C ATOM 191 SG CYS A 13 3.627 7.020 2.297 1.00 0.00 S ATOM 0 H CYS A 13 5.869 9.224 0.576 1.00 0.00 H new ATOM 0 HA CYS A 13 5.043 9.029 3.308 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.655 7.228 1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.970 6.523 2.581 1.00 0.00 H new ATOM 196 N VAL A 14 7.099 8.156 4.595 1.00 0.00 N ATOM 197 CA VAL A 14 8.313 8.026 5.392 1.00 0.00 C ATOM 198 C VAL A 14 9.212 6.929 4.819 1.00 0.00 C ATOM 199 O VAL A 14 9.296 6.757 3.603 1.00 0.00 O ATOM 200 CB VAL A 14 7.944 7.696 6.843 1.00 0.00 C ATOM 201 CG1 VAL A 14 7.081 8.824 7.426 1.00 0.00 C ATOM 202 CG2 VAL A 14 7.162 6.375 6.884 1.00 0.00 C ATOM 0 H VAL A 14 6.243 7.874 5.073 1.00 0.00 H new ATOM 0 HA VAL A 14 8.857 8.970 5.364 1.00 0.00 H new ATOM 0 HB VAL A 14 8.854 7.598 7.435 1.00 0.00 H new ATOM 0 HG11 VAL A 14 6.820 8.587 8.457 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.639 9.760 7.399 1.00 0.00 H new ATOM 0 HG13 VAL A 14 6.170 8.927 6.836 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.899 6.140 7.915 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.253 6.472 6.291 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.778 5.574 6.475 1.00 0.00 H new ATOM 212 N ARG A 15 9.881 6.189 5.700 1.00 0.00 N ATOM 213 CA ARG A 15 10.766 5.117 5.269 1.00 0.00 C ATOM 214 C ARG A 15 9.990 4.085 4.464 1.00 0.00 C ATOM 215 O ARG A 15 10.459 3.615 3.427 1.00 0.00 O ATOM 216 CB ARG A 15 11.387 4.439 6.491 1.00 0.00 C ATOM 217 CG ARG A 15 12.380 5.395 7.141 1.00 0.00 C ATOM 218 CD ARG A 15 12.929 4.779 8.429 1.00 0.00 C ATOM 219 NE ARG A 15 13.666 3.556 8.127 1.00 0.00 N ATOM 220 CZ ARG A 15 14.946 3.593 7.768 1.00 0.00 C ATOM 221 NH1 ARG A 15 15.580 2.483 7.505 1.00 0.00 N ATOM 222 NH2 ARG A 15 15.567 4.737 7.678 1.00 0.00 N ATOM 0 H ARG A 15 9.826 6.313 6.711 1.00 0.00 H new ATOM 0 HA ARG A 15 11.552 5.542 4.644 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.610 4.163 7.203 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.890 3.518 6.195 1.00 0.00 H new ATOM 0 HG2 ARG A 15 13.197 5.608 6.452 1.00 0.00 H new ATOM 0 HG3 ARG A 15 11.893 6.345 7.361 1.00 0.00 H new ATOM 0 HD2 ARG A 15 13.583 5.492 8.932 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.110 4.559 9.114 1.00 0.00 H new ATOM 0 HE ARG A 15 13.190 2.656 8.193 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.094 1.589 7.575 1.00 0.00 H new ATOM 0 HH12 ARG A 15 16.562 2.509 7.229 1.00 0.00 H new ATOM 0 HH21 ARG A 15 15.071 5.604 7.883 1.00 0.00 H new ATOM 0 HH22 ARG A 15 16.549 4.764 7.403 1.00 0.00 H new ATOM 236 N VAL A 16 8.796 3.737 4.946 1.00 0.00 N ATOM 237 CA VAL A 16 7.954 2.756 4.262 1.00 0.00 C ATOM 238 C VAL A 16 6.529 3.290 4.112 1.00 0.00 C ATOM 239 O VAL A 16 5.890 3.661 5.096 1.00 0.00 O ATOM 240 CB VAL A 16 7.942 1.445 5.057 1.00 0.00 C ATOM 241 CG1 VAL A 16 7.535 0.285 4.138 1.00 0.00 C ATOM 242 CG2 VAL A 16 9.344 1.191 5.628 1.00 0.00 C ATOM 0 H VAL A 16 8.393 4.117 5.802 1.00 0.00 H new ATOM 0 HA VAL A 16 8.361 2.571 3.268 1.00 0.00 H new ATOM 0 HB VAL A 16 7.223 1.518 5.873 1.00 0.00 H new ATOM 0 HG11 VAL A 16 7.528 -0.645 4.707 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.539 0.472 3.735 1.00 0.00 H new ATOM 0 HG13 VAL A 16 8.248 0.203 3.318 1.00 0.00 H new ATOM 0 HG21 VAL A 16 9.343 0.260 6.195 1.00 0.00 H new ATOM 0 HG22 VAL A 16 10.062 1.118 4.811 1.00 0.00 H new ATOM 0 HG23 VAL A 16 9.624 2.015 6.284 1.00 0.00 H new ATOM 252 N CYS A 17 6.037 3.315 2.876 1.00 0.00 N ATOM 253 CA CYS A 17 4.684 3.798 2.604 1.00 0.00 C ATOM 254 C CYS A 17 3.675 2.662 2.756 1.00 0.00 C ATOM 255 O CYS A 17 4.026 1.538 2.433 1.00 0.00 O ATOM 256 CB CYS A 17 4.615 4.370 1.182 1.00 0.00 C ATOM 257 SG CYS A 17 3.199 5.493 1.040 1.00 0.00 S ATOM 258 OXT CYS A 17 2.569 2.932 3.192 1.00 0.00 O ATOM 0 H CYS A 17 6.551 3.008 2.050 1.00 0.00 H new ATOM 0 HA CYS A 17 4.439 4.582 3.321 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.537 4.902 0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.523 3.560 0.458 1.00 0.00 H new