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 H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= -2.65! (180deg=0) USER MOD Set 1.2: A 12 SER OG : rot 65:sc= -2.91! USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -2.44 F(o=-5.3!,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.549 12.107 2.029 1.00 0.00 N ATOM 2 CA GLY A 1 11.829 11.707 1.429 1.00 0.00 C ATOM 3 C GLY A 1 11.631 11.013 0.075 1.00 0.00 C ATOM 4 O GLY A 1 12.121 11.484 -0.951 1.00 0.00 O ATOM 0 H2 GLY A 1 10.724 12.572 2.942 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.460 12.586 1.298 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.355 11.036 2.108 1.00 0.00 H new ATOM 8 N ARG A 2 10.928 9.881 0.094 1.00 0.00 N ATOM 9 CA ARG A 2 10.681 9.099 -1.118 1.00 0.00 C ATOM 10 C ARG A 2 9.492 9.669 -1.911 1.00 0.00 C ATOM 11 O ARG A 2 8.623 10.329 -1.353 1.00 0.00 O ATOM 12 CB ARG A 2 10.410 7.624 -0.720 1.00 0.00 C ATOM 13 CG ARG A 2 9.794 7.551 0.696 1.00 0.00 C ATOM 14 CD ARG A 2 10.898 7.488 1.768 1.00 0.00 C ATOM 15 NE ARG A 2 11.368 6.113 1.929 1.00 0.00 N ATOM 16 CZ ARG A 2 12.597 5.846 2.365 1.00 0.00 C ATOM 17 NH1 ARG A 2 12.988 4.607 2.498 1.00 0.00 N ATOM 18 NH2 ARG A 2 13.410 6.821 2.666 1.00 0.00 N ATOM 0 H ARG A 2 10.518 9.483 0.939 1.00 0.00 H new ATOM 0 HA ARG A 2 11.560 9.151 -1.761 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.734 7.165 -1.441 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.340 7.056 -0.748 1.00 0.00 H new ATOM 0 HG2 ARG A 2 9.162 8.422 0.868 1.00 0.00 H new ATOM 0 HG3 ARG A 2 9.154 6.672 0.774 1.00 0.00 H new ATOM 0 HD2 ARG A 2 11.729 8.133 1.483 1.00 0.00 H new ATOM 0 HD3 ARG A 2 10.515 7.863 2.717 1.00 0.00 H new ATOM 0 HE ARG A 2 10.740 5.341 1.702 1.00 0.00 H new ATOM 0 HH11 ARG A 2 12.352 3.844 2.268 1.00 0.00 H new ATOM 0 HH12 ARG A 2 13.930 4.402 2.832 1.00 0.00 H new ATOM 0 HH21 ARG A 2 13.104 7.789 2.567 1.00 0.00 H new ATOM 0 HH22 ARG A 2 14.352 6.615 3.000 1.00 0.00 H new ATOM 32 N PRO A 3 9.430 9.414 -3.193 1.00 0.00 N ATOM 33 CA PRO A 3 8.314 9.908 -4.061 1.00 0.00 C ATOM 34 C PRO A 3 6.964 9.339 -3.618 1.00 0.00 C ATOM 35 O PRO A 3 6.908 8.445 -2.776 1.00 0.00 O ATOM 36 CB PRO A 3 8.701 9.417 -5.470 1.00 0.00 C ATOM 37 CG PRO A 3 9.633 8.273 -5.233 1.00 0.00 C ATOM 38 CD PRO A 3 10.406 8.634 -3.966 1.00 0.00 C ATOM 0 HA PRO A 3 8.193 10.990 -4.013 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.823 9.102 -6.034 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.183 10.207 -6.046 1.00 0.00 H new ATOM 0 HG2 PRO A 3 9.085 7.340 -5.106 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.307 8.134 -6.078 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.731 7.745 -3.425 1.00 0.00 H new ATOM 0 HD3 PRO A 3 11.300 9.216 -4.191 1.00 0.00 H new ATOM 46 N ASN A 4 5.881 9.877 -4.184 1.00 0.00 N ATOM 47 CA ASN A 4 4.527 9.432 -3.841 1.00 0.00 C ATOM 48 C ASN A 4 4.044 10.138 -2.571 1.00 0.00 C ATOM 49 O ASN A 4 4.598 9.942 -1.491 1.00 0.00 O ATOM 50 CB ASN A 4 4.494 7.901 -3.649 1.00 0.00 C ATOM 51 CG ASN A 4 3.118 7.340 -4.008 1.00 0.00 C ATOM 52 OD1 ASN A 4 2.292 7.102 -3.126 1.00 0.00 O ATOM 53 ND2 ASN A 4 2.824 7.112 -5.260 1.00 0.00 N ATOM 0 H ASN A 4 5.915 10.621 -4.881 1.00 0.00 H new ATOM 0 HA ASN A 4 3.858 9.691 -4.662 1.00 0.00 H new ATOM 0 HB2 ASN A 4 5.256 7.435 -4.273 1.00 0.00 H new ATOM 0 HB3 ASN A 4 4.734 7.654 -2.615 1.00 0.00 H new ATOM 0 HD21 ASN A 4 1.909 6.736 -5.509 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.509 7.310 -5.989 1.00 0.00 H new ATOM 60 N TRP A 5 3.013 10.967 -2.721 1.00 0.00 N ATOM 61 CA TRP A 5 2.456 11.719 -1.594 1.00 0.00 C ATOM 62 C TRP A 5 2.450 10.886 -0.310 1.00 0.00 C ATOM 63 O TRP A 5 1.834 9.822 -0.254 1.00 0.00 O ATOM 64 CB TRP A 5 1.024 12.142 -1.918 1.00 0.00 C ATOM 65 CG TRP A 5 0.191 10.921 -2.131 1.00 0.00 C ATOM 66 CD1 TRP A 5 -0.589 10.336 -1.192 1.00 0.00 C ATOM 67 CD2 TRP A 5 0.049 10.120 -3.338 1.00 0.00 C ATOM 68 NE1 TRP A 5 -1.203 9.227 -1.749 1.00 0.00 N ATOM 69 CE2 TRP A 5 -0.841 9.054 -3.071 1.00 0.00 C ATOM 70 CE3 TRP A 5 0.599 10.217 -4.628 1.00 0.00 C ATOM 71 CZ2 TRP A 5 -1.171 8.115 -4.048 1.00 0.00 C ATOM 72 CZ3 TRP A 5 0.270 9.275 -5.614 1.00 0.00 C ATOM 73 CH2 TRP A 5 -0.614 8.226 -5.325 1.00 0.00 C ATOM 0 H TRP A 5 2.545 11.136 -3.611 1.00 0.00 H new ATOM 0 HA TRP A 5 3.085 12.595 -1.434 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.615 12.739 -1.103 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.009 12.768 -2.810 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.712 10.678 -0.175 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.844 8.613 -1.245 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.280 11.022 -4.862 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -1.852 7.308 -3.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 0.700 9.358 -6.601 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -0.864 7.504 -6.088 1.00 0.00 H new ATOM 84 N GLY A 6 3.134 11.384 0.722 1.00 0.00 N ATOM 85 CA GLY A 6 3.200 10.688 2.010 1.00 0.00 C ATOM 86 C GLY A 6 3.304 11.678 3.168 1.00 0.00 C ATOM 87 O GLY A 6 2.674 12.735 3.150 1.00 0.00 O ATOM 0 H GLY A 6 3.649 12.264 0.692 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.313 10.068 2.137 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.061 10.019 2.021 1.00 0.00 H new ATOM 91 N PHE A 7 4.086 11.317 4.181 1.00 0.00 N ATOM 92 CA PHE A 7 4.253 12.166 5.358 1.00 0.00 C ATOM 93 C PHE A 7 5.265 13.297 5.135 1.00 0.00 C ATOM 94 O PHE A 7 4.881 14.459 5.010 1.00 0.00 O ATOM 95 CB PHE A 7 4.705 11.310 6.539 1.00 0.00 C ATOM 96 CG PHE A 7 3.568 10.432 7.000 1.00 0.00 C ATOM 97 CD1 PHE A 7 3.430 9.138 6.489 1.00 0.00 C ATOM 98 CD2 PHE A 7 2.653 10.914 7.945 1.00 0.00 C ATOM 99 CE1 PHE A 7 2.378 8.323 6.921 1.00 0.00 C ATOM 100 CE2 PHE A 7 1.600 10.099 8.377 1.00 0.00 C ATOM 101 CZ PHE A 7 1.464 8.803 7.866 1.00 0.00 C ATOM 0 H PHE A 7 4.613 10.444 4.212 1.00 0.00 H new ATOM 0 HA PHE A 7 3.288 12.630 5.562 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.557 10.695 6.249 1.00 0.00 H new ATOM 0 HB3 PHE A 7 5.037 11.949 7.357 1.00 0.00 H new ATOM 0 HD1 PHE A 7 4.136 8.767 5.760 1.00 0.00 H new ATOM 0 HD2 PHE A 7 2.760 11.914 8.340 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.271 7.324 6.525 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.893 10.470 9.104 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.653 8.173 8.201 1.00 0.00 H new ATOM 111 N GLU A 8 6.559 12.962 5.105 1.00 0.00 N ATOM 112 CA GLU A 8 7.592 13.985 4.924 1.00 0.00 C ATOM 113 C GLU A 8 7.260 14.886 3.742 1.00 0.00 C ATOM 114 O GLU A 8 6.585 14.466 2.801 1.00 0.00 O ATOM 115 CB GLU A 8 8.958 13.333 4.689 1.00 0.00 C ATOM 116 CG GLU A 8 8.792 12.188 3.703 1.00 0.00 C ATOM 117 CD GLU A 8 10.151 11.674 3.230 1.00 0.00 C ATOM 118 OE1 GLU A 8 10.820 10.912 3.929 1.00 0.00 O ATOM 0 H GLU A 8 6.911 12.009 5.202 1.00 0.00 H new ATOM 0 HA GLU A 8 7.627 14.585 5.833 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.664 14.066 4.300 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.367 12.964 5.630 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.235 11.377 4.172 1.00 0.00 H new ATOM 0 HG3 GLU A 8 8.207 12.523 2.846 1.00 0.00 H new ATOM 125 N ASN A 9 7.747 16.123 3.792 1.00 0.00 N ATOM 126 CA ASN A 9 7.503 17.067 2.712 1.00 0.00 C ATOM 127 C ASN A 9 6.008 17.185 2.447 1.00 0.00 C ATOM 128 O ASN A 9 5.580 17.792 1.465 1.00 0.00 O ATOM 129 CB ASN A 9 8.226 16.581 1.453 1.00 0.00 C ATOM 130 CG ASN A 9 7.835 17.424 0.249 1.00 0.00 C ATOM 131 OD1 ASN A 9 6.888 17.005 -0.549 1.00 0.00 O flip ATOM 132 ND2 ASN A 9 8.401 18.497 0.031 1.00 0.00 N flip ATOM 0 H ASN A 9 8.307 16.490 4.562 1.00 0.00 H new ATOM 0 HA ASN A 9 7.881 18.050 2.993 1.00 0.00 H new ATOM 0 HB2 ASN A 9 9.304 16.632 1.604 1.00 0.00 H new ATOM 0 HB3 ASN A 9 7.980 15.536 1.267 1.00 0.00 H new ATOM 0 HD21 ASN A 9 9.139 18.820 0.656 1.00 0.00 H new ATOM 0 HD22 ASN A 9 8.131 19.062 -0.774 1.00 0.00 H new ATOM 139 N ASP A 10 5.216 16.584 3.326 1.00 0.00 N ATOM 140 CA ASP A 10 3.769 16.609 3.172 1.00 0.00 C ATOM 141 C ASP A 10 3.382 16.055 1.806 1.00 0.00 C ATOM 142 O ASP A 10 2.208 16.054 1.438 1.00 0.00 O ATOM 143 CB ASP A 10 3.237 18.038 3.317 1.00 0.00 C ATOM 144 CG ASP A 10 3.337 18.491 4.770 1.00 0.00 C ATOM 145 OD1 ASP A 10 3.217 19.682 5.008 1.00 0.00 O ATOM 146 OD2 ASP A 10 3.531 17.643 5.624 1.00 0.00 O ATOM 0 H ASP A 10 5.549 16.077 4.146 1.00 0.00 H new ATOM 0 HA ASP A 10 3.328 15.989 3.953 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.807 18.713 2.678 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.200 18.083 2.985 1.00 0.00 H new ATOM 151 N TRP A 11 4.378 15.562 1.061 1.00 0.00 N ATOM 152 CA TRP A 11 4.128 14.983 -0.261 1.00 0.00 C ATOM 153 C TRP A 11 5.037 13.776 -0.488 1.00 0.00 C ATOM 154 O TRP A 11 5.257 13.361 -1.625 1.00 0.00 O ATOM 155 CB TRP A 11 4.339 16.036 -1.378 1.00 0.00 C ATOM 156 CG TRP A 11 3.288 15.893 -2.441 1.00 0.00 C ATOM 157 CD1 TRP A 11 3.482 15.316 -3.648 1.00 0.00 C ATOM 158 CD2 TRP A 11 1.896 16.321 -2.410 1.00 0.00 C ATOM 159 NE1 TRP A 11 2.298 15.361 -4.362 1.00 0.00 N ATOM 160 CE2 TRP A 11 1.291 15.971 -3.641 1.00 0.00 C ATOM 161 CE3 TRP A 11 1.107 16.971 -1.445 1.00 0.00 C ATOM 162 CZ2 TRP A 11 -0.049 16.257 -3.906 1.00 0.00 C ATOM 163 CZ3 TRP A 11 -0.242 17.261 -1.708 1.00 0.00 C ATOM 164 CH2 TRP A 11 -0.818 16.903 -2.936 1.00 0.00 C ATOM 0 H TRP A 11 5.356 15.553 1.349 1.00 0.00 H new ATOM 0 HA TRP A 11 3.089 14.655 -0.299 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.300 17.039 -0.953 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.329 15.915 -1.818 1.00 0.00 H new ATOM 0 HD1 TRP A 11 4.410 14.889 -3.998 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.183 14.989 -5.305 1.00 0.00 H new ATOM 0 HE3 TRP A 11 1.541 17.249 -0.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.488 15.981 -4.854 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.839 17.762 -0.961 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.856 17.127 -3.131 1.00 0.00 H new ATOM 175 N SER A 12 5.534 13.194 0.599 1.00 0.00 N ATOM 176 CA SER A 12 6.378 12.012 0.494 1.00 0.00 C ATOM 177 C SER A 12 6.300 11.192 1.768 1.00 0.00 C ATOM 178 O SER A 12 6.023 11.712 2.846 1.00 0.00 O ATOM 179 CB SER A 12 7.823 12.390 0.217 1.00 0.00 C ATOM 180 OG SER A 12 8.673 11.352 0.685 1.00 0.00 O ATOM 0 H SER A 12 5.369 13.518 1.552 1.00 0.00 H new ATOM 0 HA SER A 12 6.011 11.416 -0.342 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.973 12.546 -0.851 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.068 13.329 0.713 1.00 0.00 H new ATOM 0 HG SER A 12 8.515 10.539 0.161 1.00 0.00 H new ATOM 186 N CYS A 13 6.544 9.903 1.618 1.00 0.00 N ATOM 187 CA CYS A 13 6.498 8.972 2.743 1.00 0.00 C ATOM 188 C CYS A 13 7.823 8.983 3.496 1.00 0.00 C ATOM 189 O CYS A 13 8.841 9.409 2.958 1.00 0.00 O ATOM 190 CB CYS A 13 6.219 7.554 2.232 1.00 0.00 C ATOM 191 SG CYS A 13 4.935 7.598 0.957 1.00 0.00 S ATOM 0 H CYS A 13 6.778 9.470 0.725 1.00 0.00 H new ATOM 0 HA CYS A 13 5.701 9.283 3.418 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.132 7.119 1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.902 6.917 3.057 1.00 0.00 H new ATOM 196 N VAL A 14 7.805 8.523 4.745 1.00 0.00 N ATOM 197 CA VAL A 14 9.024 8.484 5.551 1.00 0.00 C ATOM 198 C VAL A 14 9.859 7.258 5.181 1.00 0.00 C ATOM 199 O VAL A 14 11.087 7.329 5.118 1.00 0.00 O ATOM 200 CB VAL A 14 8.673 8.451 7.047 1.00 0.00 C ATOM 201 CG1 VAL A 14 8.337 9.867 7.537 1.00 0.00 C ATOM 202 CG2 VAL A 14 7.466 7.533 7.259 1.00 0.00 C ATOM 0 H VAL A 14 6.970 8.176 5.217 1.00 0.00 H new ATOM 0 HA VAL A 14 9.606 9.383 5.348 1.00 0.00 H new ATOM 0 HB VAL A 14 9.526 8.074 7.612 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.089 9.836 8.598 1.00 0.00 H new ATOM 0 HG12 VAL A 14 9.197 10.519 7.384 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.485 10.253 6.977 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.212 7.505 8.319 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.616 7.913 6.692 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.710 6.527 6.918 1.00 0.00 H new ATOM 212 N ARG A 15 9.183 6.133 4.936 1.00 0.00 N ATOM 213 CA ARG A 15 9.868 4.889 4.570 1.00 0.00 C ATOM 214 C ARG A 15 9.034 4.088 3.571 1.00 0.00 C ATOM 215 O ARG A 15 9.438 3.896 2.424 1.00 0.00 O ATOM 216 CB ARG A 15 10.120 4.042 5.828 1.00 0.00 C ATOM 217 CG ARG A 15 11.192 2.968 5.548 1.00 0.00 C ATOM 218 CD ARG A 15 12.598 3.545 5.774 1.00 0.00 C ATOM 219 NE ARG A 15 13.615 2.563 5.410 1.00 0.00 N ATOM 220 CZ ARG A 15 14.909 2.823 5.576 1.00 0.00 C ATOM 221 NH1 ARG A 15 15.803 1.935 5.234 1.00 0.00 N ATOM 222 NH2 ARG A 15 15.285 3.965 6.084 1.00 0.00 N ATOM 0 H ARG A 15 8.167 6.057 4.984 1.00 0.00 H new ATOM 0 HA ARG A 15 10.821 5.144 4.105 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.444 4.684 6.647 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.192 3.565 6.145 1.00 0.00 H new ATOM 0 HG2 ARG A 15 11.035 2.109 6.201 1.00 0.00 H new ATOM 0 HG3 ARG A 15 11.099 2.610 4.523 1.00 0.00 H new ATOM 0 HD2 ARG A 15 12.727 4.449 5.179 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.717 3.831 6.819 1.00 0.00 H new ATOM 0 HE ARG A 15 13.329 1.664 5.022 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.509 1.041 4.839 1.00 0.00 H new ATOM 0 HH12 ARG A 15 16.795 2.135 5.361 1.00 0.00 H new ATOM 0 HH21 ARG A 15 14.587 4.658 6.354 1.00 0.00 H new ATOM 0 HH22 ARG A 15 16.277 4.165 6.211 1.00 0.00 H new ATOM 236 N VAL A 16 7.865 3.624 4.016 1.00 0.00 N ATOM 237 CA VAL A 16 6.967 2.838 3.160 1.00 0.00 C ATOM 238 C VAL A 16 5.596 3.509 3.092 1.00 0.00 C ATOM 239 O VAL A 16 5.025 3.877 4.119 1.00 0.00 O ATOM 240 CB VAL A 16 6.826 1.421 3.729 1.00 0.00 C ATOM 241 CG1 VAL A 16 5.730 0.659 2.977 1.00 0.00 C ATOM 242 CG2 VAL A 16 8.158 0.681 3.580 1.00 0.00 C ATOM 0 H VAL A 16 7.516 3.777 4.962 1.00 0.00 H new ATOM 0 HA VAL A 16 7.385 2.782 2.155 1.00 0.00 H new ATOM 0 HB VAL A 16 6.555 1.483 4.783 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.638 -0.346 3.389 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.781 1.184 3.086 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.990 0.596 1.920 1.00 0.00 H new ATOM 0 HG21 VAL A 16 8.061 -0.327 3.984 1.00 0.00 H new ATOM 0 HG22 VAL A 16 8.427 0.625 2.525 1.00 0.00 H new ATOM 0 HG23 VAL A 16 8.935 1.217 4.125 1.00 0.00 H new ATOM 252 N CYS A 17 5.074 3.669 1.878 1.00 0.00 N ATOM 253 CA CYS A 17 3.770 4.303 1.695 1.00 0.00 C ATOM 254 C CYS A 17 2.648 3.286 1.876 1.00 0.00 C ATOM 255 O CYS A 17 1.691 3.607 2.561 1.00 0.00 O ATOM 256 CB CYS A 17 3.679 4.921 0.298 1.00 0.00 C ATOM 257 SG CYS A 17 5.189 5.860 -0.041 1.00 0.00 S ATOM 258 OXT CYS A 17 2.762 2.204 1.326 1.00 0.00 O ATOM 0 H CYS A 17 5.528 3.372 1.014 1.00 0.00 H new ATOM 0 HA CYS A 17 3.661 5.085 2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.548 4.139 -0.450 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.809 5.574 0.233 1.00 0.00 H new TER 263 CYS A 17