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 Single : A 1 GLY N :NH3+ 180:sc= -3.21! (180deg=-3.21!) USER MOD Single : A 4 ASN : amide:sc= -4.4! C(o=-4.4!,f=-12!) USER MOD Single : A 9 ASN :FLIP amide:sc= -9.66! C(o=-24!,f=-9.7!) USER MOD Single : A 12 SER OG : rot 34:sc= -0.66 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.363 11.260 2.112 1.00 0.00 N ATOM 2 CA GLY A 1 11.614 10.866 1.474 1.00 0.00 C ATOM 3 C GLY A 1 11.438 10.588 -0.024 1.00 0.00 C ATOM 4 O GLY A 1 12.190 11.111 -0.846 1.00 0.00 O ATOM 0 H3 GLY A 1 10.530 11.438 3.123 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.354 11.655 1.611 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.005 9.974 1.964 1.00 0.00 H new ATOM 8 N ARG A 2 10.461 9.739 -0.377 1.00 0.00 N ATOM 9 CA ARG A 2 10.222 9.377 -1.783 1.00 0.00 C ATOM 10 C ARG A 2 8.956 10.074 -2.327 1.00 0.00 C ATOM 11 O ARG A 2 8.021 10.351 -1.579 1.00 0.00 O ATOM 12 CB ARG A 2 10.078 7.832 -1.935 1.00 0.00 C ATOM 13 CG ARG A 2 10.493 7.109 -0.640 1.00 0.00 C ATOM 14 CD ARG A 2 9.338 7.126 0.377 1.00 0.00 C ATOM 15 NE ARG A 2 8.480 5.964 0.176 1.00 0.00 N ATOM 16 CZ ARG A 2 8.910 4.738 0.450 1.00 0.00 C ATOM 17 NH1 ARG A 2 8.120 3.714 0.271 1.00 0.00 N ATOM 18 NH2 ARG A 2 10.122 4.556 0.899 1.00 0.00 N ATOM 0 H ARG A 2 9.827 9.293 0.286 1.00 0.00 H new ATOM 0 HA ARG A 2 11.081 9.713 -2.363 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.046 7.582 -2.181 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.696 7.485 -2.763 1.00 0.00 H new ATOM 0 HG2 ARG A 2 10.773 6.080 -0.864 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.371 7.592 -0.211 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.736 7.123 1.392 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.757 8.041 0.265 1.00 0.00 H new ATOM 0 HE ARG A 2 7.534 6.095 -0.181 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.173 3.856 -0.079 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.450 2.772 0.481 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.739 5.356 1.040 1.00 0.00 H new ATOM 0 HH22 ARG A 2 10.452 3.614 1.109 1.00 0.00 H new ATOM 32 N PRO A 3 8.910 10.337 -3.613 1.00 0.00 N ATOM 33 CA PRO A 3 7.738 11.000 -4.273 1.00 0.00 C ATOM 34 C PRO A 3 6.496 10.109 -4.284 1.00 0.00 C ATOM 35 O PRO A 3 6.456 9.099 -4.985 1.00 0.00 O ATOM 36 CB PRO A 3 8.241 11.268 -5.703 1.00 0.00 C ATOM 37 CG PRO A 3 9.289 10.229 -5.935 1.00 0.00 C ATOM 38 CD PRO A 3 9.969 10.025 -4.583 1.00 0.00 C ATOM 0 HA PRO A 3 7.424 11.902 -3.747 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.433 11.185 -6.430 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.652 12.273 -5.797 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.847 9.300 -6.296 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.005 10.556 -6.689 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.331 9.004 -4.466 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.829 10.684 -4.463 1.00 0.00 H new ATOM 46 N ASN A 4 5.483 10.504 -3.514 1.00 0.00 N ATOM 47 CA ASN A 4 4.235 9.744 -3.448 1.00 0.00 C ATOM 48 C ASN A 4 3.286 10.351 -2.415 1.00 0.00 C ATOM 49 O ASN A 4 2.382 9.673 -1.925 1.00 0.00 O ATOM 50 CB ASN A 4 4.522 8.281 -3.087 1.00 0.00 C ATOM 51 CG ASN A 4 5.596 8.210 -2.008 1.00 0.00 C ATOM 52 OD1 ASN A 4 5.832 9.188 -1.299 1.00 0.00 O ATOM 53 ND2 ASN A 4 6.265 7.102 -1.840 1.00 0.00 N ATOM 0 H ASN A 4 5.501 11.340 -2.930 1.00 0.00 H new ATOM 0 HA ASN A 4 3.760 9.786 -4.428 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.610 7.799 -2.735 1.00 0.00 H new ATOM 0 HB3 ASN A 4 4.849 7.737 -3.973 1.00 0.00 H new ATOM 0 HD21 ASN A 4 6.985 7.045 -1.120 1.00 0.00 H new ATOM 0 HD22 ASN A 4 6.068 6.293 -2.429 1.00 0.00 H new ATOM 60 N TRP A 5 3.492 11.627 -2.083 1.00 0.00 N ATOM 61 CA TRP A 5 2.639 12.300 -1.100 1.00 0.00 C ATOM 62 C TRP A 5 2.350 11.365 0.073 1.00 0.00 C ATOM 63 O TRP A 5 1.227 10.891 0.243 1.00 0.00 O ATOM 64 CB TRP A 5 1.324 12.736 -1.770 1.00 0.00 C ATOM 65 CG TRP A 5 0.711 13.891 -1.035 1.00 0.00 C ATOM 66 CD1 TRP A 5 0.942 14.212 0.262 1.00 0.00 C ATOM 67 CD2 TRP A 5 -0.232 14.883 -1.536 1.00 0.00 C ATOM 68 NE1 TRP A 5 0.202 15.336 0.583 1.00 0.00 N ATOM 69 CE2 TRP A 5 -0.537 15.786 -0.490 1.00 0.00 C ATOM 70 CE3 TRP A 5 -0.846 15.085 -2.786 1.00 0.00 C ATOM 71 CZ2 TRP A 5 -1.419 16.852 -0.678 1.00 0.00 C ATOM 72 CZ3 TRP A 5 -1.735 16.156 -2.978 1.00 0.00 C ATOM 73 CH2 TRP A 5 -2.020 17.036 -1.926 1.00 0.00 C ATOM 0 H TRP A 5 4.232 12.210 -2.474 1.00 0.00 H new ATOM 0 HA TRP A 5 3.156 13.182 -0.721 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.514 13.017 -2.806 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.626 11.899 -1.790 1.00 0.00 H new ATOM 0 HD1 TRP A 5 1.597 13.678 0.935 1.00 0.00 H new ATOM 0 HE1 TRP A 5 0.203 15.778 1.502 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.632 14.412 -3.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -1.635 17.529 0.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -2.201 16.301 -3.941 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -2.705 17.857 -2.080 1.00 0.00 H new ATOM 84 N GLY A 6 3.380 11.093 0.872 1.00 0.00 N ATOM 85 CA GLY A 6 3.238 10.199 2.021 1.00 0.00 C ATOM 86 C GLY A 6 3.100 10.968 3.326 1.00 0.00 C ATOM 87 O GLY A 6 1.987 11.215 3.791 1.00 0.00 O ATOM 0 H GLY A 6 4.317 11.476 0.747 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.364 9.563 1.880 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.105 9.541 2.078 1.00 0.00 H new ATOM 91 N PHE A 7 4.230 11.329 3.930 1.00 0.00 N ATOM 92 CA PHE A 7 4.209 12.053 5.200 1.00 0.00 C ATOM 93 C PHE A 7 5.223 13.193 5.208 1.00 0.00 C ATOM 94 O PHE A 7 4.930 14.286 5.693 1.00 0.00 O ATOM 95 CB PHE A 7 4.522 11.085 6.339 1.00 0.00 C ATOM 96 CG PHE A 7 3.419 10.060 6.443 1.00 0.00 C ATOM 97 CD1 PHE A 7 3.574 8.804 5.844 1.00 0.00 C ATOM 98 CD2 PHE A 7 2.243 10.365 7.138 1.00 0.00 C ATOM 99 CE1 PHE A 7 2.551 7.853 5.939 1.00 0.00 C ATOM 100 CE2 PHE A 7 1.220 9.413 7.234 1.00 0.00 C ATOM 101 CZ PHE A 7 1.374 8.157 6.634 1.00 0.00 C ATOM 0 H PHE A 7 5.163 11.135 3.566 1.00 0.00 H new ATOM 0 HA PHE A 7 3.216 12.482 5.332 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.477 10.591 6.159 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.617 11.630 7.278 1.00 0.00 H new ATOM 0 HD1 PHE A 7 4.482 8.569 5.309 1.00 0.00 H new ATOM 0 HD2 PHE A 7 2.124 11.334 7.600 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.670 6.884 5.476 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.313 9.648 7.771 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.585 7.423 6.707 1.00 0.00 H new ATOM 111 N GLU A 8 6.418 12.942 4.677 1.00 0.00 N ATOM 112 CA GLU A 8 7.446 13.977 4.649 1.00 0.00 C ATOM 113 C GLU A 8 7.041 15.108 3.706 1.00 0.00 C ATOM 114 O GLU A 8 6.372 14.871 2.704 1.00 0.00 O ATOM 115 CB GLU A 8 8.786 13.391 4.186 1.00 0.00 C ATOM 116 CG GLU A 8 8.601 12.674 2.846 1.00 0.00 C ATOM 117 CD GLU A 8 9.936 12.517 2.120 1.00 0.00 C ATOM 118 OE1 GLU A 8 10.529 13.466 1.606 1.00 0.00 O ATOM 0 H GLU A 8 6.694 12.049 4.268 1.00 0.00 H new ATOM 0 HA GLU A 8 7.554 14.371 5.660 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.526 14.185 4.085 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.166 12.694 4.933 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.156 11.693 3.013 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.907 13.237 2.221 1.00 0.00 H new ATOM 125 N ASN A 9 7.466 16.328 4.029 1.00 0.00 N ATOM 126 CA ASN A 9 7.166 17.498 3.199 1.00 0.00 C ATOM 127 C ASN A 9 5.737 17.466 2.657 1.00 0.00 C ATOM 128 O ASN A 9 5.406 18.198 1.726 1.00 0.00 O ATOM 129 CB ASN A 9 8.142 17.564 2.023 1.00 0.00 C ATOM 130 CG ASN A 9 8.196 16.216 1.307 1.00 0.00 C ATOM 131 OD1 ASN A 9 7.148 15.786 0.654 1.00 0.00 O flip ATOM 132 ND2 ASN A 9 9.220 15.534 1.345 1.00 0.00 N flip ATOM 0 H ASN A 9 8.020 16.534 4.860 1.00 0.00 H new ATOM 0 HA ASN A 9 7.271 18.379 3.832 1.00 0.00 H new ATOM 0 HB2 ASN A 9 7.831 18.342 1.326 1.00 0.00 H new ATOM 0 HB3 ASN A 9 9.136 17.835 2.380 1.00 0.00 H new ATOM 0 HD21 ASN A 9 10.038 15.869 1.854 1.00 0.00 H new ATOM 0 HD22 ASN A 9 9.251 14.633 0.867 1.00 0.00 H new ATOM 139 N ASP A 10 4.900 16.617 3.231 1.00 0.00 N ATOM 140 CA ASP A 10 3.517 16.505 2.780 1.00 0.00 C ATOM 141 C ASP A 10 3.456 16.313 1.262 1.00 0.00 C ATOM 142 O ASP A 10 2.436 16.596 0.634 1.00 0.00 O ATOM 143 CB ASP A 10 2.739 17.764 3.167 1.00 0.00 C ATOM 144 CG ASP A 10 2.510 17.793 4.675 1.00 0.00 C ATOM 145 OD1 ASP A 10 2.699 16.765 5.304 1.00 0.00 O ATOM 146 OD2 ASP A 10 2.150 18.844 5.180 1.00 0.00 O ATOM 0 H ASP A 10 5.148 15.999 4.004 1.00 0.00 H new ATOM 0 HA ASP A 10 3.069 15.636 3.262 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.291 18.652 2.858 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.782 17.785 2.645 1.00 0.00 H new ATOM 151 N TRP A 11 4.549 15.817 0.680 1.00 0.00 N ATOM 152 CA TRP A 11 4.610 15.572 -0.767 1.00 0.00 C ATOM 153 C TRP A 11 5.430 14.313 -1.061 1.00 0.00 C ATOM 154 O TRP A 11 5.703 13.995 -2.218 1.00 0.00 O ATOM 155 CB TRP A 11 5.217 16.778 -1.504 1.00 0.00 C ATOM 156 CG TRP A 11 4.220 17.892 -1.571 1.00 0.00 C ATOM 157 CD1 TRP A 11 4.332 19.077 -0.929 1.00 0.00 C ATOM 158 CD2 TRP A 11 2.965 17.944 -2.310 1.00 0.00 C ATOM 159 NE1 TRP A 11 3.227 19.854 -1.226 1.00 0.00 N ATOM 160 CE2 TRP A 11 2.355 19.199 -2.073 1.00 0.00 C ATOM 161 CE3 TRP A 11 2.302 17.034 -3.153 1.00 0.00 C ATOM 162 CZ2 TRP A 11 1.133 19.540 -2.652 1.00 0.00 C ATOM 163 CZ3 TRP A 11 1.071 17.374 -3.737 1.00 0.00 C ATOM 164 CH2 TRP A 11 0.488 18.624 -3.487 1.00 0.00 C ATOM 0 H TRP A 11 5.403 15.577 1.184 1.00 0.00 H new ATOM 0 HA TRP A 11 3.592 15.425 -1.127 1.00 0.00 H new ATOM 0 HB2 TRP A 11 6.116 17.115 -0.988 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.517 16.486 -2.511 1.00 0.00 H new ATOM 0 HD1 TRP A 11 5.151 19.369 -0.289 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.075 20.795 -0.864 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.742 16.068 -3.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.689 20.505 -2.456 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.570 16.668 -4.383 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.459 18.879 -3.939 1.00 0.00 H new ATOM 175 N SER A 12 5.805 13.595 -0.003 1.00 0.00 N ATOM 176 CA SER A 12 6.575 12.362 -0.149 1.00 0.00 C ATOM 177 C SER A 12 6.427 11.501 1.112 1.00 0.00 C ATOM 178 O SER A 12 5.947 11.979 2.141 1.00 0.00 O ATOM 179 CB SER A 12 8.052 12.695 -0.416 1.00 0.00 C ATOM 180 OG SER A 12 8.257 12.840 -1.811 1.00 0.00 O ATOM 0 H SER A 12 5.588 13.846 0.962 1.00 0.00 H new ATOM 0 HA SER A 12 6.192 11.795 -0.998 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.328 13.614 0.101 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.691 11.904 -0.024 1.00 0.00 H new ATOM 0 HG SER A 12 7.457 13.230 -2.220 1.00 0.00 H new ATOM 186 N CYS A 13 6.835 10.232 1.029 1.00 0.00 N ATOM 187 CA CYS A 13 6.739 9.313 2.176 1.00 0.00 C ATOM 188 C CYS A 13 8.111 9.087 2.816 1.00 0.00 C ATOM 189 O CYS A 13 9.142 9.226 2.166 1.00 0.00 O ATOM 190 CB CYS A 13 6.132 7.976 1.714 1.00 0.00 C ATOM 191 SG CYS A 13 5.111 7.272 3.035 1.00 0.00 S ATOM 0 H CYS A 13 7.233 9.816 0.187 1.00 0.00 H new ATOM 0 HA CYS A 13 6.092 9.761 2.930 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.529 8.131 0.820 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.926 7.279 1.446 1.00 0.00 H new ATOM 196 N VAL A 14 8.112 8.751 4.100 1.00 0.00 N ATOM 197 CA VAL A 14 9.364 8.521 4.816 1.00 0.00 C ATOM 198 C VAL A 14 9.955 7.157 4.464 1.00 0.00 C ATOM 199 O VAL A 14 11.107 7.066 4.037 1.00 0.00 O ATOM 200 CB VAL A 14 9.130 8.614 6.329 1.00 0.00 C ATOM 201 CG1 VAL A 14 8.644 10.025 6.676 1.00 0.00 C ATOM 202 CG2 VAL A 14 8.075 7.584 6.762 1.00 0.00 C ATOM 0 H VAL A 14 7.270 8.632 4.664 1.00 0.00 H new ATOM 0 HA VAL A 14 10.074 9.290 4.513 1.00 0.00 H new ATOM 0 HB VAL A 14 10.063 8.406 6.853 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.476 10.098 7.750 1.00 0.00 H new ATOM 0 HG12 VAL A 14 9.398 10.753 6.377 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.712 10.229 6.148 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.915 7.657 7.838 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.138 7.782 6.242 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.423 6.581 6.514 1.00 0.00 H new ATOM 212 N ARG A 15 9.163 6.102 4.641 1.00 0.00 N ATOM 213 CA ARG A 15 9.624 4.748 4.336 1.00 0.00 C ATOM 214 C ARG A 15 8.465 3.758 4.469 1.00 0.00 C ATOM 215 O ARG A 15 7.437 4.072 5.070 1.00 0.00 O ATOM 216 CB ARG A 15 10.762 4.360 5.292 1.00 0.00 C ATOM 217 CG ARG A 15 11.501 3.128 4.755 1.00 0.00 C ATOM 218 CD ARG A 15 12.676 2.794 5.673 1.00 0.00 C ATOM 219 NE ARG A 15 13.381 1.617 5.177 1.00 0.00 N ATOM 220 CZ ARG A 15 14.252 0.964 5.938 1.00 0.00 C ATOM 221 NH1 ARG A 15 14.868 -0.087 5.471 1.00 0.00 N ATOM 222 NH2 ARG A 15 14.494 1.374 7.154 1.00 0.00 N ATOM 0 H ARG A 15 8.206 6.156 4.991 1.00 0.00 H new ATOM 0 HA ARG A 15 9.994 4.719 3.311 1.00 0.00 H new ATOM 0 HB2 ARG A 15 11.457 5.193 5.400 1.00 0.00 H new ATOM 0 HB3 ARG A 15 10.360 4.150 6.283 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.819 2.279 4.697 1.00 0.00 H new ATOM 0 HG3 ARG A 15 11.860 3.319 3.744 1.00 0.00 H new ATOM 0 HD2 ARG A 15 13.359 3.642 5.725 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.316 2.612 6.686 1.00 0.00 H new ATOM 0 HE ARG A 15 13.202 1.289 4.228 1.00 0.00 H new ATOM 0 HH11 ARG A 15 14.681 -0.408 4.521 1.00 0.00 H new ATOM 0 HH12 ARG A 15 15.537 -0.588 6.056 1.00 0.00 H new ATOM 0 HH21 ARG A 15 14.014 2.196 7.520 1.00 0.00 H new ATOM 0 HH22 ARG A 15 15.163 0.872 7.738 1.00 0.00 H new ATOM 236 N VAL A 16 8.635 2.564 3.906 1.00 0.00 N ATOM 237 CA VAL A 16 7.595 1.539 3.968 1.00 0.00 C ATOM 238 C VAL A 16 6.282 2.077 3.410 1.00 0.00 C ATOM 239 O VAL A 16 5.986 1.910 2.228 1.00 0.00 O ATOM 240 CB VAL A 16 7.384 1.083 5.415 1.00 0.00 C ATOM 241 CG1 VAL A 16 6.241 0.066 5.468 1.00 0.00 C ATOM 242 CG2 VAL A 16 8.669 0.437 5.946 1.00 0.00 C ATOM 0 H VAL A 16 9.478 2.283 3.404 1.00 0.00 H new ATOM 0 HA VAL A 16 7.918 0.690 3.366 1.00 0.00 H new ATOM 0 HB VAL A 16 7.133 1.946 6.032 1.00 0.00 H new ATOM 0 HG11 VAL A 16 6.090 -0.259 6.498 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.326 0.527 5.096 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.491 -0.795 4.849 1.00 0.00 H new ATOM 0 HG21 VAL A 16 8.515 0.114 6.976 1.00 0.00 H new ATOM 0 HG22 VAL A 16 8.925 -0.425 5.330 1.00 0.00 H new ATOM 0 HG23 VAL A 16 9.482 1.162 5.911 1.00 0.00 H new ATOM 252 N CYS A 17 5.500 2.726 4.267 1.00 0.00 N ATOM 253 CA CYS A 17 4.224 3.289 3.845 1.00 0.00 C ATOM 254 C CYS A 17 3.302 2.194 3.316 1.00 0.00 C ATOM 255 O CYS A 17 3.813 1.176 2.882 1.00 0.00 O ATOM 256 CB CYS A 17 4.464 4.332 2.753 1.00 0.00 C ATOM 257 SG CYS A 17 5.836 5.401 3.251 1.00 0.00 S ATOM 258 OXT CYS A 17 2.099 2.391 3.354 1.00 0.00 O ATOM 0 H CYS A 17 5.726 2.874 5.251 1.00 0.00 H new ATOM 0 HA CYS A 17 3.746 3.759 4.705 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.693 3.841 1.807 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.563 4.925 2.594 1.00 0.00 H new