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 9 ASN :FLIP amide:sc= -4.27! C(o=-6.3!,f=-4.4!) USER MOD Set 1.2: A 12 SER OG : rot -3:sc= -0.127! USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.16 X(o=-0.16,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.994 11.171 1.288 1.00 0.00 N ATOM 2 CA GLY A 1 11.090 10.520 0.565 1.00 0.00 C ATOM 3 C GLY A 1 10.699 10.195 -0.874 1.00 0.00 C ATOM 4 O GLY A 1 11.399 10.563 -1.818 1.00 0.00 O ATOM 0 H2 GLY A 1 10.295 11.377 2.262 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.965 11.170 0.567 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.373 9.603 1.082 1.00 0.00 H new ATOM 8 N ARG A 2 9.584 9.491 -1.029 1.00 0.00 N ATOM 9 CA ARG A 2 9.105 9.098 -2.354 1.00 0.00 C ATOM 10 C ARG A 2 8.384 10.266 -3.041 1.00 0.00 C ATOM 11 O ARG A 2 7.911 11.186 -2.387 1.00 0.00 O ATOM 12 CB ARG A 2 8.152 7.878 -2.231 1.00 0.00 C ATOM 13 CG ARG A 2 7.561 7.799 -0.811 1.00 0.00 C ATOM 14 CD ARG A 2 8.537 7.079 0.138 1.00 0.00 C ATOM 15 NE ARG A 2 8.266 5.646 0.143 1.00 0.00 N ATOM 16 CZ ARG A 2 9.055 4.802 0.797 1.00 0.00 C ATOM 17 NH1 ARG A 2 8.787 3.525 0.802 1.00 0.00 N ATOM 18 NH2 ARG A 2 10.101 5.250 1.436 1.00 0.00 N ATOM 0 H ARG A 2 8.994 9.180 -0.257 1.00 0.00 H new ATOM 0 HA ARG A 2 9.964 8.821 -2.965 1.00 0.00 H new ATOM 0 HB2 ARG A 2 7.348 7.961 -2.962 1.00 0.00 H new ATOM 0 HB3 ARG A 2 8.695 6.960 -2.457 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.356 8.803 -0.439 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.609 7.268 -0.835 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.564 7.262 -0.177 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.437 7.479 1.147 1.00 0.00 H new ATOM 0 HE ARG A 2 7.457 5.286 -0.364 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.970 3.173 0.303 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.395 2.878 1.305 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.312 6.248 1.433 1.00 0.00 H new ATOM 0 HH22 ARG A 2 10.708 4.602 1.939 1.00 0.00 H new ATOM 32 N PRO A 3 8.279 10.229 -4.342 1.00 0.00 N ATOM 33 CA PRO A 3 7.577 11.294 -5.125 1.00 0.00 C ATOM 34 C PRO A 3 6.075 11.322 -4.816 1.00 0.00 C ATOM 35 O PRO A 3 5.403 12.327 -5.045 1.00 0.00 O ATOM 36 CB PRO A 3 7.838 10.899 -6.590 1.00 0.00 C ATOM 37 CG PRO A 3 8.117 9.430 -6.547 1.00 0.00 C ATOM 38 CD PRO A 3 8.826 9.183 -5.218 1.00 0.00 C ATOM 0 HA PRO A 3 7.936 12.295 -4.886 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.975 11.119 -7.219 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.683 11.450 -7.004 1.00 0.00 H new ATOM 0 HG2 PRO A 3 7.194 8.854 -6.611 1.00 0.00 H new ATOM 0 HG3 PRO A 3 8.742 9.125 -7.387 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.618 8.185 -4.831 1.00 0.00 H new ATOM 0 HD3 PRO A 3 9.908 9.267 -5.318 1.00 0.00 H new ATOM 46 N ASN A 4 5.563 10.208 -4.297 1.00 0.00 N ATOM 47 CA ASN A 4 4.144 10.105 -3.962 1.00 0.00 C ATOM 48 C ASN A 4 3.779 11.079 -2.846 1.00 0.00 C ATOM 49 O ASN A 4 4.569 11.953 -2.493 1.00 0.00 O ATOM 50 CB ASN A 4 3.815 8.676 -3.525 1.00 0.00 C ATOM 51 CG ASN A 4 3.926 7.727 -4.714 1.00 0.00 C ATOM 52 OD1 ASN A 4 4.635 6.724 -4.644 1.00 0.00 O ATOM 53 ND2 ASN A 4 3.262 7.985 -5.808 1.00 0.00 N ATOM 0 H ASN A 4 6.106 9.368 -4.100 1.00 0.00 H new ATOM 0 HA ASN A 4 3.563 10.358 -4.849 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.497 8.363 -2.735 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.808 8.637 -3.111 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.330 7.354 -6.607 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.675 8.817 -5.864 1.00 0.00 H new ATOM 60 N TRP A 5 2.571 10.931 -2.300 1.00 0.00 N ATOM 61 CA TRP A 5 2.100 11.811 -1.225 1.00 0.00 C ATOM 62 C TRP A 5 2.087 11.075 0.115 1.00 0.00 C ATOM 63 O TRP A 5 1.736 9.896 0.184 1.00 0.00 O ATOM 64 CB TRP A 5 0.687 12.307 -1.547 1.00 0.00 C ATOM 65 CG TRP A 5 -0.195 11.142 -1.864 1.00 0.00 C ATOM 66 CD1 TRP A 5 -0.720 10.294 -0.950 1.00 0.00 C ATOM 67 CD2 TRP A 5 -0.665 10.684 -3.165 1.00 0.00 C ATOM 68 NE1 TRP A 5 -1.479 9.343 -1.607 1.00 0.00 N ATOM 69 CE2 TRP A 5 -1.478 9.542 -2.974 1.00 0.00 C ATOM 70 CE3 TRP A 5 -0.468 11.145 -4.479 1.00 0.00 C ATOM 71 CZ2 TRP A 5 -2.073 8.880 -4.048 1.00 0.00 C ATOM 72 CZ3 TRP A 5 -1.066 10.481 -5.563 1.00 0.00 C ATOM 73 CH2 TRP A 5 -1.867 9.350 -5.347 1.00 0.00 C ATOM 0 H TRP A 5 1.902 10.214 -2.582 1.00 0.00 H new ATOM 0 HA TRP A 5 2.782 12.658 -1.151 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.284 12.861 -0.699 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.716 12.994 -2.392 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.571 10.351 0.118 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.979 8.587 -1.139 1.00 0.00 H new ATOM 0 HE3 TRP A 5 0.147 12.015 -4.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -2.689 8.010 -3.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.908 10.843 -6.568 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -2.324 8.843 -6.184 1.00 0.00 H new ATOM 84 N GLY A 6 2.472 11.779 1.180 1.00 0.00 N ATOM 85 CA GLY A 6 2.499 11.182 2.515 1.00 0.00 C ATOM 86 C GLY A 6 2.895 12.205 3.573 1.00 0.00 C ATOM 87 O GLY A 6 2.242 13.238 3.729 1.00 0.00 O ATOM 0 H GLY A 6 2.767 12.755 1.145 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.517 10.772 2.752 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.203 10.350 2.529 1.00 0.00 H new ATOM 91 N PHE A 7 3.955 11.898 4.320 1.00 0.00 N ATOM 92 CA PHE A 7 4.420 12.782 5.391 1.00 0.00 C ATOM 93 C PHE A 7 5.604 13.652 4.961 1.00 0.00 C ATOM 94 O PHE A 7 5.481 14.874 4.876 1.00 0.00 O ATOM 95 CB PHE A 7 4.832 11.935 6.592 1.00 0.00 C ATOM 96 CG PHE A 7 3.612 11.292 7.203 1.00 0.00 C ATOM 97 CD1 PHE A 7 3.225 10.007 6.804 1.00 0.00 C ATOM 98 CD2 PHE A 7 2.870 11.978 8.171 1.00 0.00 C ATOM 99 CE1 PHE A 7 2.094 9.409 7.374 1.00 0.00 C ATOM 100 CE2 PHE A 7 1.739 11.381 8.740 1.00 0.00 C ATOM 101 CZ PHE A 7 1.351 10.096 8.342 1.00 0.00 C ATOM 0 H PHE A 7 4.507 11.048 4.205 1.00 0.00 H new ATOM 0 HA PHE A 7 3.598 13.451 5.646 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.542 11.168 6.282 1.00 0.00 H new ATOM 0 HB3 PHE A 7 5.336 12.557 7.332 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.798 9.477 6.057 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.170 12.969 8.479 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.795 8.418 7.067 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.166 11.912 9.486 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.479 9.635 8.781 1.00 0.00 H new ATOM 111 N GLU A 8 6.757 13.025 4.720 1.00 0.00 N ATOM 112 CA GLU A 8 7.957 13.773 4.336 1.00 0.00 C ATOM 113 C GLU A 8 7.693 14.671 3.127 1.00 0.00 C ATOM 114 O GLU A 8 6.600 14.662 2.562 1.00 0.00 O ATOM 115 CB GLU A 8 9.095 12.806 4.012 1.00 0.00 C ATOM 116 CG GLU A 8 8.554 11.646 3.197 1.00 0.00 C ATOM 117 CD GLU A 8 9.711 10.880 2.560 1.00 0.00 C ATOM 118 OE1 GLU A 8 10.347 10.051 3.210 1.00 0.00 O ATOM 0 H GLU A 8 6.886 12.015 4.782 1.00 0.00 H new ATOM 0 HA GLU A 8 8.238 14.405 5.178 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.878 13.322 3.456 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.548 12.438 4.933 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.972 10.981 3.835 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.880 12.015 2.424 1.00 0.00 H new ATOM 125 N ASN A 9 8.708 15.458 2.740 1.00 0.00 N ATOM 126 CA ASN A 9 8.570 16.366 1.600 1.00 0.00 C ATOM 127 C ASN A 9 7.280 17.154 1.739 1.00 0.00 C ATOM 128 O ASN A 9 6.775 17.721 0.773 1.00 0.00 O ATOM 129 CB ASN A 9 8.532 15.561 0.303 1.00 0.00 C ATOM 130 CG ASN A 9 8.293 16.463 -0.898 1.00 0.00 C ATOM 131 OD1 ASN A 9 7.180 16.337 -1.579 1.00 0.00 O flip ATOM 132 ND2 ASN A 9 9.126 17.309 -1.221 1.00 0.00 N flip ATOM 0 H ASN A 9 9.621 15.482 3.195 1.00 0.00 H new ATOM 0 HA ASN A 9 9.419 17.049 1.577 1.00 0.00 H new ATOM 0 HB2 ASN A 9 9.473 15.025 0.177 1.00 0.00 H new ATOM 0 HB3 ASN A 9 7.743 14.811 0.360 1.00 0.00 H new ATOM 0 HD21 ASN A 9 9.990 17.403 -0.688 1.00 0.00 H new ATOM 0 HD22 ASN A 9 8.952 17.916 -2.022 1.00 0.00 H new ATOM 139 N ASP A 10 6.741 17.133 2.951 1.00 0.00 N ATOM 140 CA ASP A 10 5.481 17.799 3.254 1.00 0.00 C ATOM 141 C ASP A 10 4.348 17.056 2.563 1.00 0.00 C ATOM 142 O ASP A 10 3.173 17.295 2.838 1.00 0.00 O ATOM 143 CB ASP A 10 5.495 19.271 2.819 1.00 0.00 C ATOM 144 CG ASP A 10 6.660 19.998 3.481 1.00 0.00 C ATOM 145 OD1 ASP A 10 7.059 19.580 4.556 1.00 0.00 O ATOM 146 OD2 ASP A 10 7.136 20.962 2.905 1.00 0.00 O ATOM 0 H ASP A 10 7.162 16.656 3.748 1.00 0.00 H new ATOM 0 HA ASP A 10 5.334 17.784 4.334 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.583 19.338 1.735 1.00 0.00 H new ATOM 0 HB3 ASP A 10 4.554 19.749 3.093 1.00 0.00 H new ATOM 151 N TRP A 11 4.717 16.123 1.685 1.00 0.00 N ATOM 152 CA TRP A 11 3.727 15.321 0.985 1.00 0.00 C ATOM 153 C TRP A 11 4.369 14.110 0.295 1.00 0.00 C ATOM 154 O TRP A 11 4.477 14.073 -0.930 1.00 0.00 O ATOM 155 CB TRP A 11 2.941 16.164 -0.044 1.00 0.00 C ATOM 156 CG TRP A 11 3.794 17.249 -0.616 1.00 0.00 C ATOM 157 CD1 TRP A 11 4.663 17.090 -1.636 1.00 0.00 C ATOM 158 CD2 TRP A 11 3.847 18.659 -0.250 1.00 0.00 C ATOM 159 NE1 TRP A 11 5.266 18.304 -1.906 1.00 0.00 N ATOM 160 CE2 TRP A 11 4.794 19.304 -1.080 1.00 0.00 C ATOM 161 CE3 TRP A 11 3.180 19.432 0.717 1.00 0.00 C ATOM 162 CZ2 TRP A 11 5.069 20.666 -0.957 1.00 0.00 C ATOM 163 CZ3 TRP A 11 3.452 20.804 0.843 1.00 0.00 C ATOM 164 CH2 TRP A 11 4.395 21.419 0.008 1.00 0.00 C ATOM 0 H TRP A 11 5.685 15.909 1.447 1.00 0.00 H new ATOM 0 HA TRP A 11 3.027 14.956 1.736 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.580 15.520 -0.846 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.064 16.601 0.433 1.00 0.00 H new ATOM 0 HD1 TRP A 11 4.856 16.164 -2.157 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.973 18.444 -2.627 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.454 18.967 1.367 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.797 21.135 -1.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.932 21.388 1.587 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.601 22.474 0.110 1.00 0.00 H new ATOM 175 N SER A 12 4.766 13.115 1.092 1.00 0.00 N ATOM 176 CA SER A 12 5.343 11.883 0.555 1.00 0.00 C ATOM 177 C SER A 12 5.497 10.858 1.672 1.00 0.00 C ATOM 178 O SER A 12 5.770 11.212 2.818 1.00 0.00 O ATOM 179 CB SER A 12 6.689 12.138 -0.109 1.00 0.00 C ATOM 180 OG SER A 12 6.482 12.749 -1.376 1.00 0.00 O ATOM 0 H SER A 12 4.698 13.139 2.109 1.00 0.00 H new ATOM 0 HA SER A 12 4.666 11.496 -0.206 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.302 12.782 0.522 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.231 11.200 -0.229 1.00 0.00 H new ATOM 0 HG SER A 12 5.521 12.820 -1.552 1.00 0.00 H new ATOM 186 N CYS A 13 5.301 9.586 1.341 1.00 0.00 N ATOM 187 CA CYS A 13 5.411 8.529 2.340 1.00 0.00 C ATOM 188 C CYS A 13 6.775 8.597 3.025 1.00 0.00 C ATOM 189 O CYS A 13 7.717 9.173 2.483 1.00 0.00 O ATOM 190 CB CYS A 13 5.212 7.156 1.674 1.00 0.00 C ATOM 191 SG CYS A 13 4.388 6.026 2.827 1.00 0.00 S ATOM 0 H CYS A 13 5.068 9.264 0.401 1.00 0.00 H new ATOM 0 HA CYS A 13 4.636 8.668 3.094 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.615 7.264 0.768 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.176 6.744 1.374 1.00 0.00 H new ATOM 196 N VAL A 14 6.877 8.011 4.215 1.00 0.00 N ATOM 197 CA VAL A 14 8.138 8.018 4.956 1.00 0.00 C ATOM 198 C VAL A 14 9.059 6.912 4.445 1.00 0.00 C ATOM 199 O VAL A 14 8.883 6.413 3.334 1.00 0.00 O ATOM 200 CB VAL A 14 7.869 7.821 6.450 1.00 0.00 C ATOM 201 CG1 VAL A 14 7.046 8.998 6.978 1.00 0.00 C ATOM 202 CG2 VAL A 14 7.092 6.521 6.664 1.00 0.00 C ATOM 0 H VAL A 14 6.110 7.529 4.685 1.00 0.00 H new ATOM 0 HA VAL A 14 8.626 8.981 4.805 1.00 0.00 H new ATOM 0 HB VAL A 14 8.817 7.769 6.985 1.00 0.00 H new ATOM 0 HG11 VAL A 14 6.854 8.859 8.042 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.599 9.925 6.827 1.00 0.00 H new ATOM 0 HG13 VAL A 14 6.099 9.049 6.442 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.901 6.382 7.728 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.144 6.572 6.129 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.677 5.682 6.288 1.00 0.00 H new ATOM 212 N ARG A 15 10.044 6.537 5.256 1.00 0.00 N ATOM 213 CA ARG A 15 10.985 5.494 4.863 1.00 0.00 C ATOM 214 C ARG A 15 10.250 4.182 4.604 1.00 0.00 C ATOM 215 O ARG A 15 10.516 3.494 3.618 1.00 0.00 O ATOM 216 CB ARG A 15 12.030 5.293 5.966 1.00 0.00 C ATOM 217 CG ARG A 15 13.071 4.263 5.516 1.00 0.00 C ATOM 218 CD ARG A 15 14.097 4.053 6.630 1.00 0.00 C ATOM 219 NE ARG A 15 15.171 3.179 6.168 1.00 0.00 N ATOM 220 CZ ARG A 15 15.056 1.855 6.228 1.00 0.00 C ATOM 221 NH1 ARG A 15 16.031 1.094 5.813 1.00 0.00 N ATOM 222 NH2 ARG A 15 13.965 1.317 6.699 1.00 0.00 N ATOM 0 H ARG A 15 10.210 6.935 6.180 1.00 0.00 H new ATOM 0 HA ARG A 15 11.484 5.803 3.944 1.00 0.00 H new ATOM 0 HB2 ARG A 15 12.518 6.241 6.194 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.545 4.956 6.882 1.00 0.00 H new ATOM 0 HG2 ARG A 15 12.583 3.319 5.274 1.00 0.00 H new ATOM 0 HG3 ARG A 15 13.569 4.606 4.609 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.508 5.013 6.941 1.00 0.00 H new ATOM 0 HD3 ARG A 15 13.612 3.616 7.503 1.00 0.00 H new ATOM 0 HE ARG A 15 16.025 3.591 5.792 1.00 0.00 H new ATOM 0 HH11 ARG A 15 16.883 1.514 5.442 1.00 0.00 H new ATOM 0 HH12 ARG A 15 15.941 0.079 5.860 1.00 0.00 H new ATOM 0 HH21 ARG A 15 13.201 1.911 7.021 1.00 0.00 H new ATOM 0 HH22 ARG A 15 13.876 0.302 6.745 1.00 0.00 H new ATOM 236 N VAL A 16 9.319 3.841 5.495 1.00 0.00 N ATOM 237 CA VAL A 16 8.544 2.609 5.354 1.00 0.00 C ATOM 238 C VAL A 16 7.217 2.891 4.658 1.00 0.00 C ATOM 239 O VAL A 16 6.490 3.809 5.039 1.00 0.00 O ATOM 240 CB VAL A 16 8.278 2.001 6.732 1.00 0.00 C ATOM 241 CG1 VAL A 16 7.647 0.617 6.569 1.00 0.00 C ATOM 242 CG2 VAL A 16 9.600 1.870 7.493 1.00 0.00 C ATOM 0 H VAL A 16 9.084 4.397 6.317 1.00 0.00 H new ATOM 0 HA VAL A 16 9.118 1.906 4.750 1.00 0.00 H new ATOM 0 HB VAL A 16 7.598 2.646 7.288 1.00 0.00 H new ATOM 0 HG11 VAL A 16 7.458 0.185 7.552 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.706 0.708 6.026 1.00 0.00 H new ATOM 0 HG13 VAL A 16 8.326 -0.029 6.013 1.00 0.00 H new ATOM 0 HG21 VAL A 16 9.413 1.437 8.476 1.00 0.00 H new ATOM 0 HG22 VAL A 16 10.279 1.225 6.935 1.00 0.00 H new ATOM 0 HG23 VAL A 16 10.051 2.855 7.611 1.00 0.00 H new ATOM 252 N CYS A 17 6.909 2.100 3.637 1.00 0.00 N ATOM 253 CA CYS A 17 5.666 2.279 2.895 1.00 0.00 C ATOM 254 C CYS A 17 5.332 1.020 2.094 1.00 0.00 C ATOM 255 O CYS A 17 6.255 0.382 1.616 1.00 0.00 O ATOM 256 CB CYS A 17 5.796 3.491 1.957 1.00 0.00 C ATOM 257 SG CYS A 17 4.188 4.308 1.782 1.00 0.00 S ATOM 258 OXT CYS A 17 4.156 0.716 1.969 1.00 0.00 O ATOM 0 H CYS A 17 7.497 1.335 3.306 1.00 0.00 H new ATOM 0 HA CYS A 17 4.855 2.458 3.601 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.529 4.193 2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.159 3.169 0.981 1.00 0.00 H new TER 263 CYS A 17