USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=3 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+ 121:sc= -1.18! (180deg=-3.65!) USER MOD Single : A 4 ASN : amide:sc= -1.79! C(o=-1.8!,f=-4.4!) USER MOD Single : A 9 ASN :FLIP amide:sc= -8.63! C(o=-22!,f=-8.6!) USER MOD Single : A 12 SER OG : rot 42:sc= -2.26 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.918 10.866 1.567 1.00 0.00 N ATOM 2 CA GLY A 1 11.073 10.571 0.720 1.00 0.00 C ATOM 3 C GLY A 1 10.700 10.491 -0.763 1.00 0.00 C ATOM 4 O GLY A 1 11.014 11.394 -1.538 1.00 0.00 O ATOM 0 H3 GLY A 1 9.790 10.100 2.259 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.831 11.342 0.861 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.518 9.626 1.032 1.00 0.00 H new ATOM 8 N ARG A 2 10.057 9.392 -1.158 1.00 0.00 N ATOM 9 CA ARG A 2 9.680 9.187 -2.557 1.00 0.00 C ATOM 10 C ARG A 2 8.405 9.968 -2.922 1.00 0.00 C ATOM 11 O ARG A 2 7.517 10.135 -2.087 1.00 0.00 O ATOM 12 CB ARG A 2 9.481 7.681 -2.835 1.00 0.00 C ATOM 13 CG ARG A 2 8.326 7.102 -1.993 1.00 0.00 C ATOM 14 CD ARG A 2 8.715 6.994 -0.506 1.00 0.00 C ATOM 15 NE ARG A 2 8.112 5.801 0.078 1.00 0.00 N ATOM 16 CZ ARG A 2 8.573 4.587 -0.210 1.00 0.00 C ATOM 17 NH1 ARG A 2 8.017 3.534 0.324 1.00 0.00 N ATOM 18 NH2 ARG A 2 9.581 4.449 -1.027 1.00 0.00 N ATOM 0 H ARG A 2 9.787 8.633 -0.532 1.00 0.00 H new ATOM 0 HA ARG A 2 10.490 9.566 -3.181 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.273 7.529 -3.894 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.402 7.143 -2.611 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.445 7.736 -2.095 1.00 0.00 H new ATOM 0 HG3 ARG A 2 8.055 6.117 -2.373 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.800 6.950 -0.407 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.382 7.881 0.032 1.00 0.00 H new ATOM 0 HE ARG A 2 7.324 5.899 0.718 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.229 3.642 0.962 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.371 2.603 0.103 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.015 5.272 -1.445 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.935 3.518 -1.248 1.00 0.00 H new ATOM 32 N PRO A 3 8.290 10.441 -4.149 1.00 0.00 N ATOM 33 CA PRO A 3 7.090 11.214 -4.610 1.00 0.00 C ATOM 34 C PRO A 3 5.804 10.388 -4.539 1.00 0.00 C ATOM 35 O PRO A 3 5.613 9.451 -5.314 1.00 0.00 O ATOM 36 CB PRO A 3 7.433 11.595 -6.066 1.00 0.00 C ATOM 37 CG PRO A 3 8.474 10.611 -6.490 1.00 0.00 C ATOM 38 CD PRO A 3 9.278 10.294 -5.232 1.00 0.00 C ATOM 0 HA PRO A 3 6.895 12.081 -3.978 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.553 11.538 -6.706 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.807 12.617 -6.129 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.018 9.710 -6.900 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.113 11.028 -7.269 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.693 9.286 -5.263 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.116 10.980 -5.107 1.00 0.00 H new ATOM 46 N ASN A 4 4.925 10.757 -3.611 1.00 0.00 N ATOM 47 CA ASN A 4 3.654 10.060 -3.447 1.00 0.00 C ATOM 48 C ASN A 4 2.779 10.780 -2.425 1.00 0.00 C ATOM 49 O ASN A 4 1.824 10.206 -1.900 1.00 0.00 O ATOM 50 CB ASN A 4 3.895 8.620 -2.988 1.00 0.00 C ATOM 51 CG ASN A 4 2.595 7.825 -3.058 1.00 0.00 C ATOM 52 OD1 ASN A 4 1.544 8.381 -3.381 1.00 0.00 O ATOM 53 ND2 ASN A 4 2.601 6.551 -2.776 1.00 0.00 N ATOM 0 H ASN A 4 5.069 11.532 -2.964 1.00 0.00 H new ATOM 0 HA ASN A 4 3.143 10.050 -4.410 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.652 8.151 -3.617 1.00 0.00 H new ATOM 0 HB3 ASN A 4 4.280 8.614 -1.968 1.00 0.00 H new ATOM 0 HD21 ASN A 4 1.735 6.014 -2.823 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.472 6.092 -2.509 1.00 0.00 H new ATOM 60 N TRP A 5 3.112 12.038 -2.137 1.00 0.00 N ATOM 61 CA TRP A 5 2.348 12.821 -1.165 1.00 0.00 C ATOM 62 C TRP A 5 2.004 11.969 0.051 1.00 0.00 C ATOM 63 O TRP A 5 0.836 11.808 0.402 1.00 0.00 O ATOM 64 CB TRP A 5 1.061 13.346 -1.807 1.00 0.00 C ATOM 65 CG TRP A 5 1.357 13.835 -3.188 1.00 0.00 C ATOM 66 CD1 TRP A 5 1.838 15.062 -3.493 1.00 0.00 C ATOM 67 CD2 TRP A 5 1.199 13.131 -4.454 1.00 0.00 C ATOM 68 NE1 TRP A 5 1.986 15.156 -4.865 1.00 0.00 N ATOM 69 CE2 TRP A 5 1.605 13.992 -5.502 1.00 0.00 C ATOM 70 CE3 TRP A 5 0.748 11.842 -4.792 1.00 0.00 C ATOM 71 CZ2 TRP A 5 1.565 13.588 -6.837 1.00 0.00 C ATOM 72 CZ3 TRP A 5 0.706 11.433 -6.135 1.00 0.00 C ATOM 73 CH2 TRP A 5 1.113 12.304 -7.155 1.00 0.00 C ATOM 0 H TRP A 5 3.898 12.533 -2.558 1.00 0.00 H new ATOM 0 HA TRP A 5 2.959 13.665 -0.844 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.311 12.556 -1.842 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.645 14.154 -1.205 1.00 0.00 H new ATOM 0 HD1 TRP A 5 2.069 15.841 -2.781 1.00 0.00 H new ATOM 0 HE1 TRP A 5 2.334 15.984 -5.347 1.00 0.00 H new ATOM 0 HE3 TRP A 5 0.432 11.163 -4.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.881 14.263 -7.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 0.358 10.441 -6.383 1.00 0.00 H new ATOM 0 HH2 TRP A 5 1.077 11.983 -8.186 1.00 0.00 H new ATOM 84 N GLY A 6 3.035 11.420 0.681 1.00 0.00 N ATOM 85 CA GLY A 6 2.845 10.573 1.849 1.00 0.00 C ATOM 86 C GLY A 6 2.756 11.394 3.132 1.00 0.00 C ATOM 87 O GLY A 6 1.669 11.818 3.524 1.00 0.00 O ATOM 0 H GLY A 6 4.008 11.546 0.403 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.935 9.986 1.729 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.672 9.867 1.925 1.00 0.00 H new ATOM 91 N PHE A 7 3.896 11.607 3.795 1.00 0.00 N ATOM 92 CA PHE A 7 3.893 12.372 5.043 1.00 0.00 C ATOM 93 C PHE A 7 5.237 13.052 5.332 1.00 0.00 C ATOM 94 O PHE A 7 5.284 13.988 6.130 1.00 0.00 O ATOM 95 CB PHE A 7 3.532 11.448 6.208 1.00 0.00 C ATOM 96 CG PHE A 7 2.081 11.037 6.094 1.00 0.00 C ATOM 97 CD1 PHE A 7 1.077 11.853 6.633 1.00 0.00 C ATOM 98 CD2 PHE A 7 1.740 9.843 5.449 1.00 0.00 C ATOM 99 CE1 PHE A 7 -0.266 11.473 6.526 1.00 0.00 C ATOM 100 CE2 PHE A 7 0.395 9.464 5.342 1.00 0.00 C ATOM 101 CZ PHE A 7 -0.607 10.279 5.880 1.00 0.00 C ATOM 0 H PHE A 7 4.811 11.270 3.497 1.00 0.00 H new ATOM 0 HA PHE A 7 3.150 13.162 4.931 1.00 0.00 H new ATOM 0 HB2 PHE A 7 4.173 10.566 6.199 1.00 0.00 H new ATOM 0 HB3 PHE A 7 3.704 11.957 7.157 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.339 12.775 7.131 1.00 0.00 H new ATOM 0 HD2 PHE A 7 2.513 9.214 5.034 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.039 12.101 6.942 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.132 8.542 4.844 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.643 9.987 5.797 1.00 0.00 H new ATOM 111 N GLU A 8 6.329 12.601 4.708 1.00 0.00 N ATOM 112 CA GLU A 8 7.622 13.236 4.980 1.00 0.00 C ATOM 113 C GLU A 8 7.566 14.723 4.630 1.00 0.00 C ATOM 114 O GLU A 8 7.012 15.526 5.381 1.00 0.00 O ATOM 115 CB GLU A 8 8.767 12.562 4.203 1.00 0.00 C ATOM 116 CG GLU A 8 8.330 12.222 2.775 1.00 0.00 C ATOM 117 CD GLU A 8 9.557 12.109 1.865 1.00 0.00 C ATOM 118 OE1 GLU A 8 10.150 13.107 1.461 1.00 0.00 O ATOM 0 H GLU A 8 6.348 11.832 4.039 1.00 0.00 H new ATOM 0 HA GLU A 8 7.824 13.118 6.045 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.632 13.224 4.175 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.077 11.653 4.719 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.775 11.284 2.769 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.657 12.993 2.398 1.00 0.00 H new ATOM 125 N ASN A 9 8.148 15.082 3.490 1.00 0.00 N ATOM 126 CA ASN A 9 8.165 16.474 3.052 1.00 0.00 C ATOM 127 C ASN A 9 6.772 16.928 2.636 1.00 0.00 C ATOM 128 O ASN A 9 6.619 17.653 1.653 1.00 0.00 O ATOM 129 CB ASN A 9 9.117 16.635 1.868 1.00 0.00 C ATOM 130 CG ASN A 9 8.798 15.604 0.786 1.00 0.00 C ATOM 131 OD1 ASN A 9 7.554 15.314 0.500 1.00 0.00 O flip ATOM 132 ND2 ASN A 9 9.712 15.045 0.180 1.00 0.00 N flip ATOM 0 H ASN A 9 8.612 14.432 2.855 1.00 0.00 H new ATOM 0 HA ASN A 9 8.503 17.088 3.887 1.00 0.00 H new ATOM 0 HB2 ASN A 9 9.031 17.641 1.458 1.00 0.00 H new ATOM 0 HB3 ASN A 9 10.147 16.514 2.202 1.00 0.00 H new ATOM 0 HD21 ASN A 9 10.682 15.269 0.401 1.00 0.00 H new ATOM 0 HD22 ASN A 9 9.499 14.358 -0.543 1.00 0.00 H new ATOM 139 N ASP A 10 5.759 16.486 3.373 1.00 0.00 N ATOM 140 CA ASP A 10 4.381 16.848 3.056 1.00 0.00 C ATOM 141 C ASP A 10 4.137 16.738 1.553 1.00 0.00 C ATOM 142 O ASP A 10 3.214 17.348 1.014 1.00 0.00 O ATOM 143 CB ASP A 10 4.083 18.275 3.531 1.00 0.00 C ATOM 144 CG ASP A 10 4.883 19.285 2.716 1.00 0.00 C ATOM 145 OD1 ASP A 10 6.046 19.482 3.031 1.00 0.00 O ATOM 146 OD2 ASP A 10 4.324 19.848 1.790 1.00 0.00 O ATOM 0 H ASP A 10 5.863 15.881 4.188 1.00 0.00 H new ATOM 0 HA ASP A 10 3.714 16.158 3.573 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.017 18.482 3.434 1.00 0.00 H new ATOM 0 HB3 ASP A 10 4.332 18.373 4.588 1.00 0.00 H new ATOM 151 N TRP A 11 4.978 15.948 0.887 1.00 0.00 N ATOM 152 CA TRP A 11 4.859 15.746 -0.555 1.00 0.00 C ATOM 153 C TRP A 11 5.411 14.371 -0.958 1.00 0.00 C ATOM 154 O TRP A 11 5.533 14.068 -2.144 1.00 0.00 O ATOM 155 CB TRP A 11 5.603 16.856 -1.308 1.00 0.00 C ATOM 156 CG TRP A 11 5.315 16.752 -2.770 1.00 0.00 C ATOM 157 CD1 TRP A 11 4.214 17.246 -3.382 1.00 0.00 C ATOM 158 CD2 TRP A 11 6.121 16.135 -3.816 1.00 0.00 C ATOM 159 NE1 TRP A 11 4.289 16.967 -4.734 1.00 0.00 N ATOM 160 CE2 TRP A 11 5.447 16.285 -5.051 1.00 0.00 C ATOM 161 CE3 TRP A 11 7.358 15.465 -3.813 1.00 0.00 C ATOM 162 CZ2 TRP A 11 5.981 15.789 -6.240 1.00 0.00 C ATOM 163 CZ3 TRP A 11 7.899 14.965 -5.008 1.00 0.00 C ATOM 164 CH2 TRP A 11 7.211 15.126 -6.219 1.00 0.00 C ATOM 0 H TRP A 11 5.747 15.439 1.322 1.00 0.00 H new ATOM 0 HA TRP A 11 3.803 15.784 -0.822 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.294 17.832 -0.935 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.675 16.773 -1.132 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.408 17.773 -2.894 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.576 17.232 -5.414 1.00 0.00 H new ATOM 0 HE3 TRP A 11 7.895 15.334 -2.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.448 15.916 -7.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 8.850 14.454 -4.994 1.00 0.00 H new ATOM 0 HH2 TRP A 11 7.631 14.738 -7.135 1.00 0.00 H new ATOM 175 N SER A 12 5.730 13.541 0.040 1.00 0.00 N ATOM 176 CA SER A 12 6.252 12.197 -0.219 1.00 0.00 C ATOM 177 C SER A 12 6.022 11.297 1.002 1.00 0.00 C ATOM 178 O SER A 12 5.539 11.755 2.035 1.00 0.00 O ATOM 179 CB SER A 12 7.749 12.275 -0.550 1.00 0.00 C ATOM 180 OG SER A 12 7.912 12.481 -1.944 1.00 0.00 O ATOM 0 H SER A 12 5.636 13.775 1.028 1.00 0.00 H new ATOM 0 HA SER A 12 5.724 11.768 -1.071 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.214 13.089 0.006 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.249 11.355 -0.246 1.00 0.00 H new ATOM 0 HG SER A 12 7.252 13.134 -2.258 1.00 0.00 H new ATOM 186 N CYS A 13 6.381 10.014 0.876 1.00 0.00 N ATOM 187 CA CYS A 13 6.221 9.047 1.975 1.00 0.00 C ATOM 188 C CYS A 13 7.571 8.714 2.609 1.00 0.00 C ATOM 189 O CYS A 13 8.620 8.943 2.019 1.00 0.00 O ATOM 190 CB CYS A 13 5.562 7.769 1.445 1.00 0.00 C ATOM 191 SG CYS A 13 5.217 6.639 2.817 1.00 0.00 S ATOM 0 H CYS A 13 6.784 9.619 0.026 1.00 0.00 H new ATOM 0 HA CYS A 13 5.586 9.493 2.740 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.637 8.016 0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.217 7.285 0.720 1.00 0.00 H new ATOM 196 N VAL A 14 7.536 8.187 3.828 1.00 0.00 N ATOM 197 CA VAL A 14 8.767 7.844 4.536 1.00 0.00 C ATOM 198 C VAL A 14 9.295 6.490 4.074 1.00 0.00 C ATOM 199 O VAL A 14 8.763 5.894 3.138 1.00 0.00 O ATOM 200 CB VAL A 14 8.512 7.810 6.046 1.00 0.00 C ATOM 201 CG1 VAL A 14 8.358 9.239 6.572 1.00 0.00 C ATOM 202 CG2 VAL A 14 7.230 7.024 6.327 1.00 0.00 C ATOM 0 H VAL A 14 6.678 7.989 4.344 1.00 0.00 H new ATOM 0 HA VAL A 14 9.514 8.605 4.313 1.00 0.00 H new ATOM 0 HB VAL A 14 9.353 7.329 6.545 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.177 9.214 7.646 1.00 0.00 H new ATOM 0 HG12 VAL A 14 9.270 9.801 6.371 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.517 9.722 6.073 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.047 6.999 7.401 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.390 7.507 5.827 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.338 6.006 5.953 1.00 0.00 H new ATOM 212 N ARG A 15 10.350 6.014 4.729 1.00 0.00 N ATOM 213 CA ARG A 15 10.941 4.732 4.366 1.00 0.00 C ATOM 214 C ARG A 15 9.905 3.621 4.499 1.00 0.00 C ATOM 215 O ARG A 15 9.764 2.782 3.610 1.00 0.00 O ATOM 216 CB ARG A 15 12.140 4.430 5.275 1.00 0.00 C ATOM 217 CG ARG A 15 12.945 3.235 4.725 1.00 0.00 C ATOM 218 CD ARG A 15 13.977 3.720 3.697 1.00 0.00 C ATOM 219 NE ARG A 15 14.695 2.586 3.124 1.00 0.00 N ATOM 220 CZ ARG A 15 15.629 2.766 2.196 1.00 0.00 C ATOM 221 NH1 ARG A 15 16.259 1.737 1.696 1.00 0.00 N ATOM 222 NH2 ARG A 15 15.917 3.970 1.784 1.00 0.00 N ATOM 0 H ARG A 15 10.808 6.491 5.505 1.00 0.00 H new ATOM 0 HA ARG A 15 11.279 4.783 3.331 1.00 0.00 H new ATOM 0 HB2 ARG A 15 12.782 5.308 5.344 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.793 4.209 6.284 1.00 0.00 H new ATOM 0 HG2 ARG A 15 13.449 2.720 5.542 1.00 0.00 H new ATOM 0 HG3 ARG A 15 12.270 2.515 4.262 1.00 0.00 H new ATOM 0 HD2 ARG A 15 13.477 4.279 2.906 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.682 4.402 4.173 1.00 0.00 H new ATOM 0 HE ARG A 15 14.477 1.641 3.441 1.00 0.00 H new ATOM 0 HH11 ARG A 15 16.034 0.796 2.018 1.00 0.00 H new ATOM 0 HH12 ARG A 15 16.976 1.875 0.984 1.00 0.00 H new ATOM 0 HH21 ARG A 15 15.425 4.774 2.174 1.00 0.00 H new ATOM 0 HH22 ARG A 15 16.634 4.107 1.072 1.00 0.00 H new ATOM 236 N VAL A 16 9.171 3.631 5.612 1.00 0.00 N ATOM 237 CA VAL A 16 8.131 2.629 5.853 1.00 0.00 C ATOM 238 C VAL A 16 6.759 3.229 5.570 1.00 0.00 C ATOM 239 O VAL A 16 6.261 4.057 6.333 1.00 0.00 O ATOM 240 CB VAL A 16 8.190 2.154 7.307 1.00 0.00 C ATOM 241 CG1 VAL A 16 7.254 0.959 7.491 1.00 0.00 C ATOM 242 CG2 VAL A 16 9.622 1.735 7.647 1.00 0.00 C ATOM 0 H VAL A 16 9.276 4.318 6.358 1.00 0.00 H new ATOM 0 HA VAL A 16 8.298 1.780 5.190 1.00 0.00 H new ATOM 0 HB VAL A 16 7.880 2.964 7.967 1.00 0.00 H new ATOM 0 HG11 VAL A 16 7.296 0.620 8.526 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.234 1.255 7.247 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.564 0.149 6.831 1.00 0.00 H new ATOM 0 HG21 VAL A 16 9.666 1.396 8.682 1.00 0.00 H new ATOM 0 HG22 VAL A 16 9.930 0.924 6.987 1.00 0.00 H new ATOM 0 HG23 VAL A 16 10.291 2.585 7.515 1.00 0.00 H new ATOM 252 N CYS A 17 6.153 2.811 4.461 1.00 0.00 N ATOM 253 CA CYS A 17 4.836 3.315 4.066 1.00 0.00 C ATOM 254 C CYS A 17 3.755 2.278 4.356 1.00 0.00 C ATOM 255 O CYS A 17 2.888 2.104 3.516 1.00 0.00 O ATOM 256 CB CYS A 17 4.846 3.639 2.571 1.00 0.00 C ATOM 257 SG CYS A 17 6.093 4.911 2.243 1.00 0.00 S ATOM 258 OXT CYS A 17 3.812 1.673 5.414 1.00 0.00 O ATOM 0 H CYS A 17 6.551 2.125 3.819 1.00 0.00 H new ATOM 0 HA CYS A 17 4.617 4.215 4.640 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.066 2.741 1.994 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.862 3.988 2.256 1.00 0.00 H new