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+ -178:sc=-0.00394 (180deg=-0.00473) USER MOD Set 1.2: A 12 SER OG : rot 9:sc= -0.838 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -6.62! K(o=-6.6!,f=-2.8) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.638 12.132 1.328 1.00 0.00 N ATOM 2 CA GLY A 1 11.886 11.882 0.595 1.00 0.00 C ATOM 3 C GLY A 1 11.689 10.895 -0.558 1.00 0.00 C ATOM 4 O GLY A 1 12.587 10.112 -0.870 1.00 0.00 O ATOM 0 H2 GLY A 1 10.810 12.831 2.078 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.271 12.824 0.204 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.637 11.491 1.282 1.00 0.00 H new ATOM 8 N ARG A 2 10.520 10.940 -1.190 1.00 0.00 N ATOM 9 CA ARG A 2 10.227 10.046 -2.309 1.00 0.00 C ATOM 10 C ARG A 2 8.882 10.426 -2.950 1.00 0.00 C ATOM 11 O ARG A 2 8.018 10.996 -2.295 1.00 0.00 O ATOM 12 CB ARG A 2 10.188 8.583 -1.821 1.00 0.00 C ATOM 13 CG ARG A 2 9.675 8.530 -0.378 1.00 0.00 C ATOM 14 CD ARG A 2 9.196 7.115 -0.045 1.00 0.00 C ATOM 15 NE ARG A 2 8.159 6.695 -0.982 1.00 0.00 N ATOM 16 CZ ARG A 2 7.861 5.409 -1.145 1.00 0.00 C ATOM 17 NH1 ARG A 2 6.938 5.056 -1.998 1.00 0.00 N ATOM 18 NH2 ARG A 2 8.491 4.501 -0.453 1.00 0.00 N ATOM 0 H ARG A 2 9.764 11.581 -0.950 1.00 0.00 H new ATOM 0 HA ARG A 2 11.014 10.147 -3.057 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.541 7.991 -2.469 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.184 8.144 -1.879 1.00 0.00 H new ATOM 0 HG2 ARG A 2 10.467 8.826 0.310 1.00 0.00 H new ATOM 0 HG3 ARG A 2 8.858 9.240 -0.247 1.00 0.00 H new ATOM 0 HD2 ARG A 2 10.035 6.421 -0.087 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.808 7.086 0.973 1.00 0.00 H new ATOM 0 HE ARG A 2 7.655 7.399 -1.521 1.00 0.00 H new ATOM 0 HH11 ARG A 2 6.445 5.766 -2.539 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.709 4.070 -2.123 1.00 0.00 H new ATOM 0 HH21 ARG A 2 9.212 4.777 0.213 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.262 3.515 -0.578 1.00 0.00 H new ATOM 32 N PRO A 3 8.688 10.118 -4.208 1.00 0.00 N ATOM 33 CA PRO A 3 7.415 10.439 -4.928 1.00 0.00 C ATOM 34 C PRO A 3 6.198 9.777 -4.276 1.00 0.00 C ATOM 35 O PRO A 3 6.327 8.774 -3.575 1.00 0.00 O ATOM 36 CB PRO A 3 7.653 9.898 -6.355 1.00 0.00 C ATOM 37 CG PRO A 3 8.761 8.903 -6.209 1.00 0.00 C ATOM 38 CD PRO A 3 9.645 9.437 -5.088 1.00 0.00 C ATOM 0 HA PRO A 3 7.191 11.506 -4.910 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.753 9.431 -6.756 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.929 10.699 -7.040 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.371 7.915 -5.964 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.323 8.803 -7.138 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.169 8.634 -4.570 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.405 10.122 -5.465 1.00 0.00 H new ATOM 46 N ASN A 4 5.020 10.368 -4.513 1.00 0.00 N ATOM 47 CA ASN A 4 3.758 9.866 -3.957 1.00 0.00 C ATOM 48 C ASN A 4 3.481 10.513 -2.599 1.00 0.00 C ATOM 49 O ASN A 4 4.175 10.245 -1.618 1.00 0.00 O ATOM 50 CB ASN A 4 3.785 8.329 -3.821 1.00 0.00 C ATOM 51 CG ASN A 4 2.373 7.755 -3.932 1.00 0.00 C ATOM 52 OD1 ASN A 4 1.761 7.405 -2.923 1.00 0.00 O ATOM 53 ND2 ASN A 4 1.820 7.635 -5.108 1.00 0.00 N ATOM 0 H ASN A 4 4.915 11.202 -5.091 1.00 0.00 H new ATOM 0 HA ASN A 4 2.956 10.132 -4.645 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.420 7.901 -4.597 1.00 0.00 H new ATOM 0 HB3 ASN A 4 4.222 8.051 -2.862 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.879 7.251 -5.192 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.329 7.926 -5.943 1.00 0.00 H new ATOM 60 N TRP A 5 2.468 11.377 -2.559 1.00 0.00 N ATOM 61 CA TRP A 5 2.106 12.076 -1.328 1.00 0.00 C ATOM 62 C TRP A 5 2.192 11.147 -0.117 1.00 0.00 C ATOM 63 O TRP A 5 1.431 10.184 -0.009 1.00 0.00 O ATOM 64 CB TRP A 5 0.685 12.630 -1.440 1.00 0.00 C ATOM 65 CG TRP A 5 -0.232 11.567 -1.953 1.00 0.00 C ATOM 66 CD1 TRP A 5 -1.008 10.773 -1.181 1.00 0.00 C ATOM 67 CD2 TRP A 5 -0.484 11.172 -3.332 1.00 0.00 C ATOM 68 NE1 TRP A 5 -1.722 9.915 -1.998 1.00 0.00 N ATOM 69 CE2 TRP A 5 -1.433 10.122 -3.332 1.00 0.00 C ATOM 70 CE3 TRP A 5 0.013 11.618 -4.569 1.00 0.00 C ATOM 71 CZ2 TRP A 5 -1.872 9.536 -4.520 1.00 0.00 C ATOM 72 CZ3 TRP A 5 -0.427 11.029 -5.766 1.00 0.00 C ATOM 73 CH2 TRP A 5 -1.368 9.990 -5.741 1.00 0.00 C ATOM 0 H TRP A 5 1.885 11.609 -3.363 1.00 0.00 H new ATOM 0 HA TRP A 5 2.813 12.894 -1.188 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.343 12.980 -0.466 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.671 13.490 -2.110 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -1.062 10.804 -0.103 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.381 9.215 -1.657 1.00 0.00 H new ATOM 0 HE3 TRP A 5 0.738 12.418 -4.599 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -2.597 8.736 -4.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.038 11.379 -6.711 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -1.703 9.541 -6.665 1.00 0.00 H new ATOM 84 N GLY A 6 3.123 11.441 0.796 1.00 0.00 N ATOM 85 CA GLY A 6 3.296 10.624 2.000 1.00 0.00 C ATOM 86 C GLY A 6 3.533 11.490 3.237 1.00 0.00 C ATOM 87 O GLY A 6 2.909 12.539 3.399 1.00 0.00 O ATOM 0 H GLY A 6 3.763 12.232 0.725 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.411 10.006 2.152 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.138 9.946 1.863 1.00 0.00 H new ATOM 91 N PHE A 7 4.410 11.023 4.122 1.00 0.00 N ATOM 92 CA PHE A 7 4.697 11.738 5.365 1.00 0.00 C ATOM 93 C PHE A 7 5.683 12.895 5.180 1.00 0.00 C ATOM 94 O PHE A 7 5.328 14.051 5.405 1.00 0.00 O ATOM 95 CB PHE A 7 5.268 10.760 6.385 1.00 0.00 C ATOM 96 CG PHE A 7 4.212 9.752 6.766 1.00 0.00 C ATOM 97 CD1 PHE A 7 3.334 10.021 7.822 1.00 0.00 C ATOM 98 CD2 PHE A 7 4.111 8.547 6.061 1.00 0.00 C ATOM 99 CE1 PHE A 7 2.355 9.085 8.173 1.00 0.00 C ATOM 100 CE2 PHE A 7 3.133 7.610 6.412 1.00 0.00 C ATOM 101 CZ PHE A 7 2.254 7.879 7.468 1.00 0.00 C ATOM 0 H PHE A 7 4.933 10.156 4.003 1.00 0.00 H new ATOM 0 HA PHE A 7 3.756 12.167 5.710 1.00 0.00 H new ATOM 0 HB2 PHE A 7 6.137 10.251 5.969 1.00 0.00 H new ATOM 0 HB3 PHE A 7 5.607 11.299 7.270 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.412 10.951 8.366 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.788 8.340 5.246 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.677 9.293 8.988 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.056 6.680 5.869 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.498 7.157 7.739 1.00 0.00 H new ATOM 111 N GLU A 8 6.929 12.591 4.804 1.00 0.00 N ATOM 112 CA GLU A 8 7.932 13.648 4.645 1.00 0.00 C ATOM 113 C GLU A 8 7.464 14.700 3.643 1.00 0.00 C ATOM 114 O GLU A 8 6.748 14.391 2.690 1.00 0.00 O ATOM 115 CB GLU A 8 9.283 13.067 4.201 1.00 0.00 C ATOM 116 CG GLU A 8 9.067 11.947 3.199 1.00 0.00 C ATOM 117 CD GLU A 8 10.394 11.592 2.527 1.00 0.00 C ATOM 118 OE1 GLU A 8 11.199 10.854 3.094 1.00 0.00 O ATOM 0 H GLU A 8 7.262 11.647 4.608 1.00 0.00 H new ATOM 0 HA GLU A 8 8.061 14.124 5.617 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.896 13.851 3.755 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.828 12.690 5.067 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.657 11.071 3.701 1.00 0.00 H new ATOM 0 HG3 GLU A 8 8.339 12.254 2.448 1.00 0.00 H new ATOM 125 N ASN A 9 7.874 15.948 3.879 1.00 0.00 N ATOM 126 CA ASN A 9 7.493 17.050 3.003 1.00 0.00 C ATOM 127 C ASN A 9 5.975 17.134 2.899 1.00 0.00 C ATOM 128 O ASN A 9 5.433 17.929 2.132 1.00 0.00 O ATOM 129 CB ASN A 9 8.110 16.847 1.613 1.00 0.00 C ATOM 130 CG ASN A 9 7.520 17.835 0.614 1.00 0.00 C ATOM 131 OD1 ASN A 9 8.011 18.957 0.482 1.00 0.00 O ATOM 132 ND2 ASN A 9 6.480 17.483 -0.097 1.00 0.00 N ATOM 0 H ASN A 9 8.466 16.217 4.665 1.00 0.00 H new ATOM 0 HA ASN A 9 7.866 17.984 3.422 1.00 0.00 H new ATOM 0 HB2 ASN A 9 9.191 16.978 1.667 1.00 0.00 H new ATOM 0 HB3 ASN A 9 7.929 15.827 1.274 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.073 18.139 -0.764 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.077 16.553 0.015 1.00 0.00 H new ATOM 139 N ASP A 10 5.294 16.301 3.675 1.00 0.00 N ATOM 140 CA ASP A 10 3.839 16.278 3.660 1.00 0.00 C ATOM 141 C ASP A 10 3.342 15.880 2.276 1.00 0.00 C ATOM 142 O ASP A 10 2.137 15.779 2.044 1.00 0.00 O ATOM 143 CB ASP A 10 3.275 17.650 4.041 1.00 0.00 C ATOM 144 CG ASP A 10 1.784 17.536 4.337 1.00 0.00 C ATOM 145 OD1 ASP A 10 1.210 18.517 4.778 1.00 0.00 O ATOM 146 OD2 ASP A 10 1.237 16.467 4.121 1.00 0.00 O ATOM 0 H ASP A 10 5.723 15.636 4.319 1.00 0.00 H new ATOM 0 HA ASP A 10 3.495 15.546 4.391 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.799 18.038 4.914 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.440 18.359 3.229 1.00 0.00 H new ATOM 151 N TRP A 11 4.283 15.635 1.358 1.00 0.00 N ATOM 152 CA TRP A 11 3.935 15.225 -0.004 1.00 0.00 C ATOM 153 C TRP A 11 4.814 14.052 -0.438 1.00 0.00 C ATOM 154 O TRP A 11 4.942 13.774 -1.631 1.00 0.00 O ATOM 155 CB TRP A 11 4.089 16.403 -0.997 1.00 0.00 C ATOM 156 CG TRP A 11 3.002 16.363 -2.032 1.00 0.00 C ATOM 157 CD1 TRP A 11 1.724 16.758 -1.836 1.00 0.00 C ATOM 158 CD2 TRP A 11 3.083 15.911 -3.414 1.00 0.00 C ATOM 159 NE1 TRP A 11 1.015 16.576 -3.010 1.00 0.00 N ATOM 160 CE2 TRP A 11 1.810 16.057 -4.011 1.00 0.00 C ATOM 161 CE3 TRP A 11 4.129 15.392 -4.199 1.00 0.00 C ATOM 162 CZ2 TRP A 11 1.581 15.701 -5.342 1.00 0.00 C ATOM 163 CZ3 TRP A 11 3.902 15.032 -5.538 1.00 0.00 C ATOM 164 CH2 TRP A 11 2.631 15.187 -6.108 1.00 0.00 C ATOM 0 H TRP A 11 5.285 15.713 1.533 1.00 0.00 H new ATOM 0 HA TRP A 11 2.891 14.912 -0.010 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.051 17.349 -0.457 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.064 16.352 -1.482 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.322 17.151 -0.914 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.026 16.798 -3.122 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.112 15.270 -3.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.600 15.822 -5.776 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.712 14.634 -6.131 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.463 14.910 -7.138 1.00 0.00 H new ATOM 175 N SER A 12 5.389 13.342 0.530 1.00 0.00 N ATOM 176 CA SER A 12 6.213 12.183 0.219 1.00 0.00 C ATOM 177 C SER A 12 6.279 11.228 1.405 1.00 0.00 C ATOM 178 O SER A 12 6.090 11.631 2.549 1.00 0.00 O ATOM 179 CB SER A 12 7.614 12.624 -0.192 1.00 0.00 C ATOM 180 OG SER A 12 8.070 13.639 0.682 1.00 0.00 O ATOM 0 H SER A 12 5.300 13.548 1.525 1.00 0.00 H new ATOM 0 HA SER A 12 5.755 11.653 -0.616 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.296 11.774 -0.165 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.604 12.992 -1.218 1.00 0.00 H new ATOM 0 HG SER A 12 7.450 13.724 1.436 1.00 0.00 H new ATOM 186 N CYS A 13 6.541 9.957 1.110 1.00 0.00 N ATOM 187 CA CYS A 13 6.621 8.918 2.146 1.00 0.00 C ATOM 188 C CYS A 13 8.028 8.836 2.733 1.00 0.00 C ATOM 189 O CYS A 13 9.010 9.162 2.072 1.00 0.00 O ATOM 190 CB CYS A 13 6.217 7.561 1.539 1.00 0.00 C ATOM 191 SG CYS A 13 4.440 7.292 1.760 1.00 0.00 S ATOM 0 H CYS A 13 6.702 9.617 0.162 1.00 0.00 H new ATOM 0 HA CYS A 13 5.937 9.175 2.954 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.468 7.538 0.479 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.778 6.758 2.017 1.00 0.00 H new ATOM 196 N VAL A 14 8.115 8.399 3.987 1.00 0.00 N ATOM 197 CA VAL A 14 9.407 8.276 4.652 1.00 0.00 C ATOM 198 C VAL A 14 10.129 7.021 4.155 1.00 0.00 C ATOM 199 O VAL A 14 10.841 7.060 3.150 1.00 0.00 O ATOM 200 CB VAL A 14 9.203 8.205 6.179 1.00 0.00 C ATOM 201 CG1 VAL A 14 9.150 9.623 6.766 1.00 0.00 C ATOM 202 CG2 VAL A 14 7.884 7.479 6.487 1.00 0.00 C ATOM 0 H VAL A 14 7.314 8.127 4.557 1.00 0.00 H new ATOM 0 HA VAL A 14 10.017 9.148 4.418 1.00 0.00 H new ATOM 0 HB VAL A 14 10.036 7.661 6.625 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.006 9.565 7.845 1.00 0.00 H new ATOM 0 HG12 VAL A 14 10.085 10.140 6.552 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.321 10.171 6.318 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.740 7.429 7.566 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.055 8.023 6.035 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.921 6.469 6.078 1.00 0.00 H new ATOM 212 N ARG A 15 9.934 5.906 4.862 1.00 0.00 N ATOM 213 CA ARG A 15 10.557 4.634 4.493 1.00 0.00 C ATOM 214 C ARG A 15 9.509 3.523 4.487 1.00 0.00 C ATOM 215 O ARG A 15 9.683 2.493 3.836 1.00 0.00 O ATOM 216 CB ARG A 15 11.668 4.291 5.491 1.00 0.00 C ATOM 217 CG ARG A 15 12.384 3.012 5.048 1.00 0.00 C ATOM 218 CD ARG A 15 13.512 2.693 6.031 1.00 0.00 C ATOM 219 NE ARG A 15 14.299 1.564 5.544 1.00 0.00 N ATOM 220 CZ ARG A 15 13.944 0.309 5.804 1.00 0.00 C ATOM 221 NH1 ARG A 15 14.668 -0.680 5.357 1.00 0.00 N ATOM 222 NH2 ARG A 15 12.870 0.066 6.505 1.00 0.00 N ATOM 0 H ARG A 15 9.348 5.859 5.695 1.00 0.00 H new ATOM 0 HA ARG A 15 10.986 4.725 3.495 1.00 0.00 H new ATOM 0 HB2 ARG A 15 12.380 5.114 5.554 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.246 4.157 6.487 1.00 0.00 H new ATOM 0 HG2 ARG A 15 11.678 2.183 5.007 1.00 0.00 H new ATOM 0 HG3 ARG A 15 12.787 3.138 4.043 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.153 3.566 6.156 1.00 0.00 H new ATOM 0 HD3 ARG A 15 13.096 2.460 7.011 1.00 0.00 H new ATOM 0 HE ARG A 15 15.139 1.741 4.993 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.507 -0.491 4.808 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.396 -1.642 5.557 1.00 0.00 H new ATOM 0 HH21 ARG A 15 12.303 0.839 6.853 1.00 0.00 H new ATOM 0 HH22 ARG A 15 12.598 -0.897 6.704 1.00 0.00 H new ATOM 236 N VAL A 16 8.413 3.749 5.213 1.00 0.00 N ATOM 237 CA VAL A 16 7.321 2.773 5.295 1.00 0.00 C ATOM 238 C VAL A 16 6.019 3.409 4.812 1.00 0.00 C ATOM 239 O VAL A 16 5.671 4.518 5.216 1.00 0.00 O ATOM 240 CB VAL A 16 7.163 2.293 6.744 1.00 0.00 C ATOM 241 CG1 VAL A 16 5.882 1.464 6.885 1.00 0.00 C ATOM 242 CG2 VAL A 16 8.368 1.428 7.125 1.00 0.00 C ATOM 0 H VAL A 16 8.256 4.600 5.754 1.00 0.00 H new ATOM 0 HA VAL A 16 7.555 1.919 4.660 1.00 0.00 H new ATOM 0 HB VAL A 16 7.104 3.159 7.403 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.778 1.128 7.917 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.021 2.075 6.614 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.934 0.598 6.225 1.00 0.00 H new ATOM 0 HG21 VAL A 16 8.259 1.085 8.154 1.00 0.00 H new ATOM 0 HG22 VAL A 16 8.422 0.567 6.459 1.00 0.00 H new ATOM 0 HG23 VAL A 16 9.281 2.016 7.033 1.00 0.00 H new ATOM 252 N CYS A 17 5.311 2.703 3.938 1.00 0.00 N ATOM 253 CA CYS A 17 4.054 3.210 3.396 1.00 0.00 C ATOM 254 C CYS A 17 3.278 2.080 2.719 1.00 0.00 C ATOM 255 O CYS A 17 3.374 1.965 1.508 1.00 0.00 O ATOM 256 CB CYS A 17 4.350 4.338 2.393 1.00 0.00 C ATOM 257 SG CYS A 17 4.356 5.934 3.253 1.00 0.00 S ATOM 258 OXT CYS A 17 2.597 1.350 3.422 1.00 0.00 O ATOM 0 H CYS A 17 5.583 1.783 3.591 1.00 0.00 H new ATOM 0 HA CYS A 17 3.442 3.606 4.207 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.314 4.168 1.914 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.599 4.342 1.603 1.00 0.00 H new TER 263 CYS A 17