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 H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= -2.6! (180deg=0) USER MOD Set 1.2: A 12 SER OG : rot 52:sc= -4.87! USER MOD Single : A 4 ASN :FLIP amide:sc= -2.62 F(o=-4.4!,f=-2.6) USER MOD Single : A 9 ASN :FLIP amide:sc= -3.22! C(o=-7.3!,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.472 11.835 2.040 1.00 0.00 N ATOM 2 CA GLY A 1 11.768 11.472 1.464 1.00 0.00 C ATOM 3 C GLY A 1 11.654 11.045 0.000 1.00 0.00 C ATOM 4 O GLY A 1 12.460 11.460 -0.833 1.00 0.00 O ATOM 0 H2 GLY A 1 10.600 12.117 3.033 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.448 12.321 1.541 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.206 10.660 2.044 1.00 0.00 H new ATOM 8 N ARG A 2 10.669 10.198 -0.306 1.00 0.00 N ATOM 9 CA ARG A 2 10.478 9.698 -1.669 1.00 0.00 C ATOM 10 C ARG A 2 9.192 10.260 -2.301 1.00 0.00 C ATOM 11 O ARG A 2 8.196 10.469 -1.614 1.00 0.00 O ATOM 12 CB ARG A 2 10.395 8.164 -1.646 1.00 0.00 C ATOM 13 CG ARG A 2 9.324 7.692 -0.632 1.00 0.00 C ATOM 14 CD ARG A 2 9.960 7.412 0.737 1.00 0.00 C ATOM 15 NE ARG A 2 10.734 6.176 0.689 1.00 0.00 N ATOM 16 CZ ARG A 2 10.139 4.993 0.577 1.00 0.00 C ATOM 17 NH1 ARG A 2 10.856 3.905 0.524 1.00 0.00 N ATOM 18 NH2 ARG A 2 8.837 4.918 0.524 1.00 0.00 N ATOM 0 H ARG A 2 9.992 9.844 0.370 1.00 0.00 H new ATOM 0 HA ARG A 2 11.328 10.025 -2.268 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.150 7.793 -2.641 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.366 7.746 -1.379 1.00 0.00 H new ATOM 0 HG2 ARG A 2 8.551 8.454 -0.531 1.00 0.00 H new ATOM 0 HG3 ARG A 2 8.836 6.791 -1.003 1.00 0.00 H new ATOM 0 HD2 ARG A 2 10.605 8.243 1.023 1.00 0.00 H new ATOM 0 HD3 ARG A 2 9.183 7.334 1.498 1.00 0.00 H new ATOM 0 HE ARG A 2 11.752 6.221 0.742 1.00 0.00 H new ATOM 0 HH11 ARG A 2 11.873 3.962 0.569 1.00 0.00 H new ATOM 0 HH12 ARG A 2 10.399 2.997 0.438 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.275 5.768 0.569 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.382 4.009 0.438 1.00 0.00 H new ATOM 32 N PRO A 3 9.186 10.487 -3.592 1.00 0.00 N ATOM 33 CA PRO A 3 7.988 11.019 -4.313 1.00 0.00 C ATOM 34 C PRO A 3 6.876 9.973 -4.412 1.00 0.00 C ATOM 35 O PRO A 3 6.788 9.242 -5.398 1.00 0.00 O ATOM 36 CB PRO A 3 8.541 11.371 -5.701 1.00 0.00 C ATOM 37 CG PRO A 3 9.684 10.429 -5.895 1.00 0.00 C ATOM 38 CD PRO A 3 10.310 10.259 -4.511 1.00 0.00 C ATOM 0 HA PRO A 3 7.533 11.868 -3.803 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.784 11.242 -6.475 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.870 12.409 -5.746 1.00 0.00 H new ATOM 0 HG2 PRO A 3 9.342 9.473 -6.292 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.406 10.829 -6.606 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.736 9.264 -4.383 1.00 0.00 H new ATOM 0 HD3 PRO A 3 11.115 10.975 -4.345 1.00 0.00 H new ATOM 46 N ASN A 4 6.031 9.909 -3.388 1.00 0.00 N ATOM 47 CA ASN A 4 4.931 8.947 -3.374 1.00 0.00 C ATOM 48 C ASN A 4 3.802 9.433 -2.472 1.00 0.00 C ATOM 49 O ASN A 4 3.035 8.633 -1.941 1.00 0.00 O ATOM 50 CB ASN A 4 5.433 7.590 -2.878 1.00 0.00 C ATOM 51 CG ASN A 4 6.317 6.942 -3.939 1.00 0.00 C ATOM 52 OD1 ASN A 4 5.956 6.986 -5.192 1.00 0.00 O flip ATOM 53 ND2 ASN A 4 7.362 6.378 -3.615 1.00 0.00 N flip ATOM 0 H ASN A 4 6.084 10.506 -2.563 1.00 0.00 H new ATOM 0 HA ASN A 4 4.549 8.846 -4.390 1.00 0.00 H new ATOM 0 HB2 ASN A 4 5.995 7.717 -1.953 1.00 0.00 H new ATOM 0 HB3 ASN A 4 4.587 6.941 -2.651 1.00 0.00 H new ATOM 0 HD21 ASN A 4 7.641 6.346 -2.634 1.00 0.00 H new ATOM 0 HD22 ASN A 4 7.949 5.943 -4.327 1.00 0.00 H new ATOM 60 N TRP A 5 3.710 10.749 -2.302 1.00 0.00 N ATOM 61 CA TRP A 5 2.672 11.329 -1.457 1.00 0.00 C ATOM 62 C TRP A 5 2.601 10.594 -0.121 1.00 0.00 C ATOM 63 O TRP A 5 1.996 9.527 -0.023 1.00 0.00 O ATOM 64 CB TRP A 5 1.315 11.247 -2.162 1.00 0.00 C ATOM 65 CG TRP A 5 0.251 11.797 -1.269 1.00 0.00 C ATOM 66 CD1 TRP A 5 -0.053 13.110 -1.139 1.00 0.00 C ATOM 67 CD2 TRP A 5 -0.662 11.078 -0.387 1.00 0.00 C ATOM 68 NE1 TRP A 5 -1.087 13.242 -0.229 1.00 0.00 N ATOM 69 CE2 TRP A 5 -1.498 12.018 0.261 1.00 0.00 C ATOM 70 CE3 TRP A 5 -0.842 9.715 -0.088 1.00 0.00 C ATOM 71 CZ2 TRP A 5 -2.476 11.621 1.172 1.00 0.00 C ATOM 72 CZ3 TRP A 5 -1.826 9.312 0.830 1.00 0.00 C ATOM 73 CH2 TRP A 5 -2.642 10.263 1.458 1.00 0.00 C ATOM 0 H TRP A 5 4.336 11.428 -2.734 1.00 0.00 H new ATOM 0 HA TRP A 5 2.920 12.374 -1.273 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.345 11.808 -3.096 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.089 10.212 -2.418 1.00 0.00 H new ATOM 0 HD1 TRP A 5 0.432 13.922 -1.660 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.496 14.135 0.046 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.220 8.974 -0.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -3.101 12.358 1.654 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.955 8.263 1.053 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.398 9.947 2.162 1.00 0.00 H new ATOM 84 N GLY A 6 3.230 11.161 0.909 1.00 0.00 N ATOM 85 CA GLY A 6 3.233 10.529 2.228 1.00 0.00 C ATOM 86 C GLY A 6 3.326 11.550 3.358 1.00 0.00 C ATOM 87 O GLY A 6 2.708 12.613 3.306 1.00 0.00 O ATOM 0 H GLY A 6 3.737 12.044 0.857 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.324 9.939 2.348 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.073 9.838 2.296 1.00 0.00 H new ATOM 91 N PHE A 7 4.078 11.194 4.398 1.00 0.00 N ATOM 92 CA PHE A 7 4.225 12.054 5.569 1.00 0.00 C ATOM 93 C PHE A 7 5.261 13.167 5.374 1.00 0.00 C ATOM 94 O PHE A 7 4.951 14.339 5.587 1.00 0.00 O ATOM 95 CB PHE A 7 4.624 11.206 6.772 1.00 0.00 C ATOM 96 CG PHE A 7 3.497 10.264 7.126 1.00 0.00 C ATOM 97 CD1 PHE A 7 2.406 10.726 7.873 1.00 0.00 C ATOM 98 CD2 PHE A 7 3.544 8.927 6.710 1.00 0.00 C ATOM 99 CE1 PHE A 7 1.364 9.852 8.204 1.00 0.00 C ATOM 100 CE2 PHE A 7 2.502 8.053 7.041 1.00 0.00 C ATOM 101 CZ PHE A 7 1.411 8.516 7.788 1.00 0.00 C ATOM 0 H PHE A 7 4.594 10.316 4.453 1.00 0.00 H new ATOM 0 HA PHE A 7 3.261 12.537 5.731 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.527 10.639 6.546 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.855 11.848 7.622 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.369 11.757 8.194 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.385 8.570 6.134 1.00 0.00 H new ATOM 0 HE1 PHE A 7 0.523 10.208 8.781 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.539 7.022 6.721 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.606 7.842 8.043 1.00 0.00 H new ATOM 111 N GLU A 8 6.493 12.815 4.993 1.00 0.00 N ATOM 112 CA GLU A 8 7.525 13.843 4.818 1.00 0.00 C ATOM 113 C GLU A 8 7.201 14.732 3.623 1.00 0.00 C ATOM 114 O GLU A 8 6.544 14.298 2.676 1.00 0.00 O ATOM 115 CB GLU A 8 8.907 13.203 4.627 1.00 0.00 C ATOM 116 CG GLU A 8 8.771 11.955 3.777 1.00 0.00 C ATOM 117 CD GLU A 8 10.144 11.501 3.291 1.00 0.00 C ATOM 118 OE1 GLU A 8 10.899 10.873 4.036 1.00 0.00 O ATOM 0 H GLU A 8 6.795 11.859 4.805 1.00 0.00 H new ATOM 0 HA GLU A 8 7.543 14.454 5.720 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.584 13.910 4.148 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.340 12.952 5.595 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.300 11.160 4.356 1.00 0.00 H new ATOM 0 HG3 GLU A 8 8.122 12.155 2.924 1.00 0.00 H new ATOM 125 N ASN A 9 7.666 15.979 3.678 1.00 0.00 N ATOM 126 CA ASN A 9 7.421 16.920 2.592 1.00 0.00 C ATOM 127 C ASN A 9 5.923 17.027 2.318 1.00 0.00 C ATOM 128 O ASN A 9 5.499 17.662 1.354 1.00 0.00 O ATOM 129 CB ASN A 9 8.165 16.447 1.336 1.00 0.00 C ATOM 130 CG ASN A 9 7.702 17.219 0.107 1.00 0.00 C ATOM 131 OD1 ASN A 9 6.720 16.746 -0.617 1.00 0.00 O flip ATOM 132 ND2 ASN A 9 8.243 18.282 -0.201 1.00 0.00 N flip ATOM 0 H ASN A 9 8.209 16.356 4.455 1.00 0.00 H new ATOM 0 HA ASN A 9 7.788 17.907 2.874 1.00 0.00 H new ATOM 0 HB2 ASN A 9 9.238 16.581 1.472 1.00 0.00 H new ATOM 0 HB3 ASN A 9 7.994 15.381 1.187 1.00 0.00 H new ATOM 0 HD21 ASN A 9 9.008 18.648 0.366 1.00 0.00 H new ATOM 0 HD22 ASN A 9 7.926 18.796 -1.023 1.00 0.00 H new ATOM 139 N ASP A 10 5.132 16.388 3.169 1.00 0.00 N ATOM 140 CA ASP A 10 3.683 16.401 3.008 1.00 0.00 C ATOM 141 C ASP A 10 3.306 15.841 1.642 1.00 0.00 C ATOM 142 O ASP A 10 2.129 15.789 1.286 1.00 0.00 O ATOM 143 CB ASP A 10 3.132 17.824 3.157 1.00 0.00 C ATOM 144 CG ASP A 10 3.210 18.265 4.615 1.00 0.00 C ATOM 145 OD1 ASP A 10 3.422 17.413 5.461 1.00 0.00 O ATOM 146 OD2 ASP A 10 3.056 19.450 4.862 1.00 0.00 O ATOM 0 H ASP A 10 5.466 15.857 3.973 1.00 0.00 H new ATOM 0 HA ASP A 10 3.245 15.777 3.787 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.701 18.510 2.530 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.098 17.860 2.813 1.00 0.00 H new ATOM 151 N TRP A 11 4.315 15.400 0.886 1.00 0.00 N ATOM 152 CA TRP A 11 4.084 14.816 -0.435 1.00 0.00 C ATOM 153 C TRP A 11 5.005 13.604 -0.627 1.00 0.00 C ATOM 154 O TRP A 11 5.261 13.182 -1.754 1.00 0.00 O ATOM 155 CB TRP A 11 4.324 15.865 -1.555 1.00 0.00 C ATOM 156 CG TRP A 11 3.222 15.812 -2.574 1.00 0.00 C ATOM 157 CD1 TRP A 11 3.297 15.165 -3.760 1.00 0.00 C ATOM 158 CD2 TRP A 11 1.895 16.414 -2.521 1.00 0.00 C ATOM 159 NE1 TRP A 11 2.104 15.331 -4.438 1.00 0.00 N ATOM 160 CE2 TRP A 11 1.207 16.093 -3.715 1.00 0.00 C ATOM 161 CE3 TRP A 11 1.227 17.199 -1.564 1.00 0.00 C ATOM 162 CZ2 TRP A 11 -0.096 16.533 -3.951 1.00 0.00 C ATOM 163 CZ3 TRP A 11 -0.085 17.645 -1.799 1.00 0.00 C ATOM 164 CH2 TRP A 11 -0.744 17.313 -2.990 1.00 0.00 C ATOM 0 H TRP A 11 5.295 15.437 1.166 1.00 0.00 H new ATOM 0 HA TRP A 11 3.045 14.492 -0.500 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.377 16.863 -1.120 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.283 15.676 -2.038 1.00 0.00 H new ATOM 0 HD1 TRP A 11 4.151 14.609 -4.119 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.910 14.939 -5.359 1.00 0.00 H new ATOM 0 HE3 TRP A 11 1.726 17.461 -0.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.600 16.272 -4.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.588 18.247 -1.057 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.752 17.660 -3.165 1.00 0.00 H new ATOM 175 N SER A 12 5.485 13.044 0.483 1.00 0.00 N ATOM 176 CA SER A 12 6.359 11.877 0.431 1.00 0.00 C ATOM 177 C SER A 12 6.245 11.070 1.718 1.00 0.00 C ATOM 178 O SER A 12 5.836 11.592 2.752 1.00 0.00 O ATOM 179 CB SER A 12 7.804 12.310 0.231 1.00 0.00 C ATOM 180 OG SER A 12 8.666 11.219 0.527 1.00 0.00 O ATOM 0 H SER A 12 5.283 13.379 1.425 1.00 0.00 H new ATOM 0 HA SER A 12 6.050 11.255 -0.409 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.958 12.642 -0.796 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.035 13.157 0.877 1.00 0.00 H new ATOM 0 HG SER A 12 8.383 10.431 0.017 1.00 0.00 H new ATOM 186 N CYS A 13 6.619 9.799 1.647 1.00 0.00 N ATOM 187 CA CYS A 13 6.561 8.905 2.814 1.00 0.00 C ATOM 188 C CYS A 13 7.923 8.839 3.508 1.00 0.00 C ATOM 189 O CYS A 13 8.953 9.102 2.893 1.00 0.00 O ATOM 190 CB CYS A 13 6.124 7.496 2.368 1.00 0.00 C ATOM 191 SG CYS A 13 5.112 7.622 0.873 1.00 0.00 S ATOM 0 H CYS A 13 6.967 9.356 0.796 1.00 0.00 H new ATOM 0 HA CYS A 13 5.833 9.299 3.523 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.000 6.876 2.176 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.558 7.011 3.163 1.00 0.00 H new ATOM 196 N VAL A 14 7.921 8.508 4.797 1.00 0.00 N ATOM 197 CA VAL A 14 9.171 8.427 5.546 1.00 0.00 C ATOM 198 C VAL A 14 10.031 7.284 5.012 1.00 0.00 C ATOM 199 O VAL A 14 11.239 7.431 4.825 1.00 0.00 O ATOM 200 CB VAL A 14 8.892 8.204 7.039 1.00 0.00 C ATOM 201 CG1 VAL A 14 7.890 9.246 7.542 1.00 0.00 C ATOM 202 CG2 VAL A 14 8.318 6.797 7.253 1.00 0.00 C ATOM 0 H VAL A 14 7.082 8.295 5.337 1.00 0.00 H new ATOM 0 HA VAL A 14 9.705 9.369 5.423 1.00 0.00 H new ATOM 0 HB VAL A 14 9.825 8.304 7.594 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.696 9.082 8.602 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.301 10.245 7.398 1.00 0.00 H new ATOM 0 HG13 VAL A 14 6.958 9.154 6.984 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.121 6.642 8.314 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.389 6.694 6.693 1.00 0.00 H new ATOM 0 HG23 VAL A 14 9.036 6.054 6.905 1.00 0.00 H new ATOM 212 N ARG A 15 9.389 6.145 4.770 1.00 0.00 N ATOM 213 CA ARG A 15 10.083 4.969 4.257 1.00 0.00 C ATOM 214 C ARG A 15 9.086 4.044 3.565 1.00 0.00 C ATOM 215 O ARG A 15 9.391 3.438 2.538 1.00 0.00 O ATOM 216 CB ARG A 15 10.768 4.221 5.409 1.00 0.00 C ATOM 217 CG ARG A 15 11.698 3.119 4.861 1.00 0.00 C ATOM 218 CD ARG A 15 13.082 3.699 4.546 1.00 0.00 C ATOM 219 NE ARG A 15 13.959 2.657 4.020 1.00 0.00 N ATOM 220 CZ ARG A 15 13.991 2.368 2.720 1.00 0.00 C ATOM 221 NH1 ARG A 15 14.790 1.434 2.281 1.00 0.00 N ATOM 222 NH2 ARG A 15 13.224 3.016 1.887 1.00 0.00 N ATOM 0 H ARG A 15 8.389 6.012 4.921 1.00 0.00 H new ATOM 0 HA ARG A 15 10.839 5.287 3.539 1.00 0.00 H new ATOM 0 HB2 ARG A 15 11.343 4.922 6.015 1.00 0.00 H new ATOM 0 HB3 ARG A 15 10.015 3.778 6.061 1.00 0.00 H new ATOM 0 HG2 ARG A 15 11.791 2.315 5.592 1.00 0.00 H new ATOM 0 HG3 ARG A 15 11.265 2.683 3.961 1.00 0.00 H new ATOM 0 HD2 ARG A 15 12.989 4.507 3.820 1.00 0.00 H new ATOM 0 HD3 ARG A 15 13.517 4.130 5.448 1.00 0.00 H new ATOM 0 HE ARG A 15 14.560 2.139 4.661 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.388 0.927 2.933 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.816 1.211 1.286 1.00 0.00 H new ATOM 0 HH21 ARG A 15 12.599 3.745 2.231 1.00 0.00 H new ATOM 0 HH22 ARG A 15 13.250 2.794 0.892 1.00 0.00 H new ATOM 236 N VAL A 16 7.888 3.945 4.141 1.00 0.00 N ATOM 237 CA VAL A 16 6.826 3.099 3.588 1.00 0.00 C ATOM 238 C VAL A 16 5.561 3.928 3.378 1.00 0.00 C ATOM 239 O VAL A 16 5.136 4.662 4.271 1.00 0.00 O ATOM 240 CB VAL A 16 6.538 1.939 4.550 1.00 0.00 C ATOM 241 CG1 VAL A 16 5.271 1.195 4.113 1.00 0.00 C ATOM 242 CG2 VAL A 16 7.724 0.972 4.545 1.00 0.00 C ATOM 0 H VAL A 16 7.626 4.441 4.993 1.00 0.00 H new ATOM 0 HA VAL A 16 7.149 2.696 2.628 1.00 0.00 H new ATOM 0 HB VAL A 16 6.389 2.335 5.554 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.075 0.374 4.802 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.425 1.883 4.118 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.410 0.799 3.107 1.00 0.00 H new ATOM 0 HG21 VAL A 16 7.523 0.146 5.228 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.872 0.583 3.538 1.00 0.00 H new ATOM 0 HG23 VAL A 16 8.623 1.498 4.866 1.00 0.00 H new ATOM 252 N CYS A 17 4.964 3.810 2.193 1.00 0.00 N ATOM 253 CA CYS A 17 3.747 4.559 1.877 1.00 0.00 C ATOM 254 C CYS A 17 2.510 3.718 2.174 1.00 0.00 C ATOM 255 O CYS A 17 2.591 2.871 3.048 1.00 0.00 O ATOM 256 CB CYS A 17 3.748 4.960 0.401 1.00 0.00 C ATOM 257 SG CYS A 17 5.299 5.805 0.009 1.00 0.00 S ATOM 258 OXT CYS A 17 1.501 3.934 1.524 1.00 0.00 O ATOM 0 H CYS A 17 5.299 3.208 1.441 1.00 0.00 H new ATOM 0 HA CYS A 17 3.723 5.455 2.497 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.633 4.077 -0.227 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.902 5.613 0.190 1.00 0.00 H new