USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=1 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 : amide:sc= -2.67! C(o=-3.3!,f=-2.1!) USER MOD Set 1.2: A 12 SER OG : rot 180:sc= -0.643 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.112 (180deg=-0.112) USER MOD Single : A 4 ASN : amide:sc= -3.62! C(o=-3.6!,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.360 11.403 1.378 1.00 0.00 N ATOM 2 CA GLY A 1 11.556 10.986 0.634 1.00 0.00 C ATOM 3 C GLY A 1 11.197 10.301 -0.688 1.00 0.00 C ATOM 4 O GLY A 1 12.081 9.958 -1.473 1.00 0.00 O ATOM 0 H2 GLY A 1 10.646 11.862 2.266 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.181 11.857 0.434 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.146 10.305 1.247 1.00 0.00 H new ATOM 8 N ARG A 2 9.900 10.107 -0.928 1.00 0.00 N ATOM 9 CA ARG A 2 9.423 9.460 -2.156 1.00 0.00 C ATOM 10 C ARG A 2 8.285 10.279 -2.782 1.00 0.00 C ATOM 11 O ARG A 2 7.123 10.093 -2.421 1.00 0.00 O ATOM 12 CB ARG A 2 8.902 8.055 -1.829 1.00 0.00 C ATOM 13 CG ARG A 2 10.040 7.175 -1.246 1.00 0.00 C ATOM 14 CD ARG A 2 9.925 7.089 0.281 1.00 0.00 C ATOM 15 NE ARG A 2 8.877 6.143 0.651 1.00 0.00 N ATOM 16 CZ ARG A 2 9.040 4.835 0.475 1.00 0.00 C ATOM 17 NH1 ARG A 2 8.083 4.009 0.797 1.00 0.00 N ATOM 18 NH2 ARG A 2 10.162 4.374 -0.007 1.00 0.00 N ATOM 0 H ARG A 2 9.157 10.389 -0.288 1.00 0.00 H new ATOM 0 HA ARG A 2 10.252 9.396 -2.861 1.00 0.00 H new ATOM 0 HB2 ARG A 2 8.083 8.122 -1.113 1.00 0.00 H new ATOM 0 HB3 ARG A 2 8.501 7.591 -2.730 1.00 0.00 H new ATOM 0 HG2 ARG A 2 9.991 6.175 -1.677 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.008 7.594 -1.521 1.00 0.00 H new ATOM 0 HD2 ARG A 2 10.877 6.775 0.708 1.00 0.00 H new ATOM 0 HD3 ARG A 2 9.700 8.073 0.693 1.00 0.00 H new ATOM 0 HE ARG A 2 8.006 6.491 1.051 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.209 4.366 1.184 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.208 3.006 0.662 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.916 5.017 -0.249 1.00 0.00 H new ATOM 0 HH22 ARG A 2 10.285 3.370 -0.141 1.00 0.00 H new ATOM 32 N PRO A 3 8.582 11.183 -3.690 1.00 0.00 N ATOM 33 CA PRO A 3 7.540 12.038 -4.337 1.00 0.00 C ATOM 34 C PRO A 3 6.308 11.245 -4.776 1.00 0.00 C ATOM 35 O PRO A 3 6.208 10.818 -5.927 1.00 0.00 O ATOM 36 CB PRO A 3 8.274 12.650 -5.535 1.00 0.00 C ATOM 37 CG PRO A 3 9.708 12.700 -5.117 1.00 0.00 C ATOM 38 CD PRO A 3 9.929 11.492 -4.200 1.00 0.00 C ATOM 0 HA PRO A 3 7.140 12.784 -3.650 1.00 0.00 H new ATOM 0 HB2 PRO A 3 8.144 12.043 -6.431 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.894 13.645 -5.766 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.368 12.657 -5.984 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.929 13.631 -4.595 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.353 10.649 -4.745 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.619 11.727 -3.389 1.00 0.00 H new ATOM 46 N ASN A 4 5.370 11.064 -3.850 1.00 0.00 N ATOM 47 CA ASN A 4 4.141 10.332 -4.146 1.00 0.00 C ATOM 48 C ASN A 4 3.052 10.662 -3.125 1.00 0.00 C ATOM 49 O ASN A 4 2.222 9.815 -2.795 1.00 0.00 O ATOM 50 CB ASN A 4 4.409 8.826 -4.136 1.00 0.00 C ATOM 51 CG ASN A 4 5.308 8.445 -5.308 1.00 0.00 C ATOM 52 OD1 ASN A 4 5.021 8.796 -6.452 1.00 0.00 O ATOM 53 ND2 ASN A 4 6.388 7.747 -5.087 1.00 0.00 N ATOM 0 H ASN A 4 5.436 11.412 -2.893 1.00 0.00 H new ATOM 0 HA ASN A 4 3.798 10.634 -5.136 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.882 8.539 -3.197 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.467 8.281 -4.198 1.00 0.00 H new ATOM 0 HD21 ASN A 4 6.997 7.491 -5.864 1.00 0.00 H new ATOM 0 HD22 ASN A 4 6.623 7.458 -4.137 1.00 0.00 H new ATOM 60 N TRP A 5 3.062 11.896 -2.626 1.00 0.00 N ATOM 61 CA TRP A 5 2.070 12.321 -1.640 1.00 0.00 C ATOM 62 C TRP A 5 2.057 11.366 -0.447 1.00 0.00 C ATOM 63 O TRP A 5 1.408 10.322 -0.486 1.00 0.00 O ATOM 64 CB TRP A 5 0.679 12.352 -2.278 1.00 0.00 C ATOM 65 CG TRP A 5 -0.260 13.115 -1.396 1.00 0.00 C ATOM 66 CD1 TRP A 5 -0.730 12.682 -0.203 1.00 0.00 C ATOM 67 CD2 TRP A 5 -0.848 14.430 -1.616 1.00 0.00 C ATOM 68 NE1 TRP A 5 -1.568 13.649 0.323 1.00 0.00 N ATOM 69 CE2 TRP A 5 -1.673 14.745 -0.511 1.00 0.00 C ATOM 70 CE3 TRP A 5 -0.745 15.370 -2.656 1.00 0.00 C ATOM 71 CZ2 TRP A 5 -2.373 15.951 -0.441 1.00 0.00 C ATOM 72 CZ3 TRP A 5 -1.448 16.585 -2.589 1.00 0.00 C ATOM 73 CH2 TRP A 5 -2.260 16.874 -1.483 1.00 0.00 C ATOM 0 H TRP A 5 3.739 12.614 -2.885 1.00 0.00 H new ATOM 0 HA TRP A 5 2.336 13.320 -1.294 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.729 12.818 -3.262 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.312 11.336 -2.425 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.490 11.737 0.262 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.050 13.563 1.218 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.122 15.157 -3.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -2.997 16.169 0.413 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.362 17.300 -3.394 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -2.798 17.810 -1.437 1.00 0.00 H new ATOM 84 N GLY A 6 2.779 11.730 0.611 1.00 0.00 N ATOM 85 CA GLY A 6 2.845 10.895 1.809 1.00 0.00 C ATOM 86 C GLY A 6 3.182 11.722 3.044 1.00 0.00 C ATOM 87 O GLY A 6 2.664 12.823 3.226 1.00 0.00 O ATOM 0 H GLY A 6 3.323 12.591 0.664 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.890 10.391 1.956 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.598 10.119 1.672 1.00 0.00 H new ATOM 91 N PHE A 7 4.036 11.172 3.899 1.00 0.00 N ATOM 92 CA PHE A 7 4.422 11.850 5.131 1.00 0.00 C ATOM 93 C PHE A 7 5.499 12.914 4.895 1.00 0.00 C ATOM 94 O PHE A 7 5.197 14.105 4.833 1.00 0.00 O ATOM 95 CB PHE A 7 4.934 10.818 6.134 1.00 0.00 C ATOM 96 CG PHE A 7 3.784 9.977 6.635 1.00 0.00 C ATOM 97 CD1 PHE A 7 3.033 10.405 7.735 1.00 0.00 C ATOM 98 CD2 PHE A 7 3.467 8.771 5.997 1.00 0.00 C ATOM 99 CE1 PHE A 7 1.968 9.627 8.202 1.00 0.00 C ATOM 100 CE2 PHE A 7 2.401 7.992 6.464 1.00 0.00 C ATOM 101 CZ PHE A 7 1.651 8.421 7.566 1.00 0.00 C ATOM 0 H PHE A 7 4.474 10.261 3.763 1.00 0.00 H new ATOM 0 HA PHE A 7 3.540 12.359 5.521 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.684 10.182 5.664 1.00 0.00 H new ATOM 0 HB3 PHE A 7 5.421 11.320 6.970 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.276 11.337 8.224 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.044 8.442 5.146 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.391 9.957 9.053 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.157 7.061 5.974 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.828 7.821 7.925 1.00 0.00 H new ATOM 111 N GLU A 8 6.757 12.481 4.778 1.00 0.00 N ATOM 112 CA GLU A 8 7.861 13.422 4.570 1.00 0.00 C ATOM 113 C GLU A 8 7.528 14.408 3.455 1.00 0.00 C ATOM 114 O GLU A 8 6.629 14.164 2.651 1.00 0.00 O ATOM 115 CB GLU A 8 9.150 12.664 4.222 1.00 0.00 C ATOM 116 CG GLU A 8 8.827 11.527 3.260 1.00 0.00 C ATOM 117 CD GLU A 8 10.111 10.988 2.626 1.00 0.00 C ATOM 118 OE1 GLU A 8 10.858 10.231 3.246 1.00 0.00 O ATOM 0 H GLU A 8 7.034 11.500 4.823 1.00 0.00 H new ATOM 0 HA GLU A 8 8.011 13.977 5.496 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.873 13.343 3.770 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.608 12.269 5.129 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.312 10.727 3.792 1.00 0.00 H new ATOM 0 HG3 GLU A 8 8.150 11.881 2.482 1.00 0.00 H new ATOM 125 N ASN A 9 8.255 15.527 3.419 1.00 0.00 N ATOM 126 CA ASN A 9 8.024 16.546 2.398 1.00 0.00 C ATOM 127 C ASN A 9 6.569 16.989 2.425 1.00 0.00 C ATOM 128 O ASN A 9 6.113 17.725 1.548 1.00 0.00 O ATOM 129 CB ASN A 9 8.360 15.978 1.019 1.00 0.00 C ATOM 130 CG ASN A 9 8.020 16.979 -0.073 1.00 0.00 C ATOM 131 OD1 ASN A 9 8.693 18.001 -0.212 1.00 0.00 O ATOM 132 ND2 ASN A 9 7.001 16.749 -0.859 1.00 0.00 N ATOM 0 H ASN A 9 9.001 15.748 4.079 1.00 0.00 H new ATOM 0 HA ASN A 9 8.663 17.405 2.603 1.00 0.00 H new ATOM 0 HB2 ASN A 9 9.420 15.727 0.972 1.00 0.00 H new ATOM 0 HB3 ASN A 9 7.806 15.053 0.857 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.761 17.417 -1.591 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.446 15.901 -0.740 1.00 0.00 H new ATOM 139 N ASP A 10 5.843 16.515 3.431 1.00 0.00 N ATOM 140 CA ASP A 10 4.429 16.843 3.568 1.00 0.00 C ATOM 141 C ASP A 10 3.685 16.409 2.314 1.00 0.00 C ATOM 142 O ASP A 10 2.512 16.735 2.128 1.00 0.00 O ATOM 143 CB ASP A 10 4.237 18.348 3.792 1.00 0.00 C ATOM 144 CG ASP A 10 4.707 18.737 5.189 1.00 0.00 C ATOM 145 OD1 ASP A 10 4.883 17.846 6.003 1.00 0.00 O ATOM 146 OD2 ASP A 10 4.882 19.921 5.423 1.00 0.00 O ATOM 0 H ASP A 10 6.209 15.904 4.162 1.00 0.00 H new ATOM 0 HA ASP A 10 4.030 16.315 4.434 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.796 18.909 3.043 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.186 18.610 3.668 1.00 0.00 H new ATOM 151 N TRP A 11 4.378 15.659 1.461 1.00 0.00 N ATOM 152 CA TRP A 11 3.779 15.169 0.228 1.00 0.00 C ATOM 153 C TRP A 11 4.557 13.973 -0.325 1.00 0.00 C ATOM 154 O TRP A 11 4.573 13.741 -1.534 1.00 0.00 O ATOM 155 CB TRP A 11 3.720 16.283 -0.822 1.00 0.00 C ATOM 156 CG TRP A 11 2.672 17.281 -0.446 1.00 0.00 C ATOM 157 CD1 TRP A 11 1.350 17.020 -0.339 1.00 0.00 C ATOM 158 CD2 TRP A 11 2.839 18.693 -0.126 1.00 0.00 C ATOM 159 NE1 TRP A 11 0.694 18.183 0.022 1.00 0.00 N ATOM 160 CE2 TRP A 11 1.569 19.241 0.166 1.00 0.00 C ATOM 161 CE3 TRP A 11 3.959 19.542 -0.063 1.00 0.00 C ATOM 162 CZ2 TRP A 11 1.414 20.584 0.509 1.00 0.00 C ATOM 163 CZ3 TRP A 11 3.807 20.894 0.282 1.00 0.00 C ATOM 164 CH2 TRP A 11 2.536 21.415 0.567 1.00 0.00 C ATOM 0 H TRP A 11 5.349 15.380 1.602 1.00 0.00 H new ATOM 0 HA TRP A 11 2.764 14.844 0.458 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.690 16.773 -0.900 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.497 15.860 -1.802 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.883 16.061 -0.508 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.314 18.251 0.164 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.942 19.151 -0.281 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.433 20.979 0.728 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.674 21.537 0.328 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.425 22.456 0.831 1.00 0.00 H new ATOM 175 N SER A 12 5.178 13.200 0.561 1.00 0.00 N ATOM 176 CA SER A 12 5.914 12.014 0.138 1.00 0.00 C ATOM 177 C SER A 12 5.947 11.000 1.275 1.00 0.00 C ATOM 178 O SER A 12 5.947 11.373 2.448 1.00 0.00 O ATOM 179 CB SER A 12 7.335 12.386 -0.279 1.00 0.00 C ATOM 180 OG SER A 12 7.287 13.277 -1.385 1.00 0.00 O ATOM 0 H SER A 12 5.187 13.371 1.566 1.00 0.00 H new ATOM 0 HA SER A 12 5.410 11.573 -0.722 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.860 12.853 0.555 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.894 11.489 -0.545 1.00 0.00 H new ATOM 0 HG SER A 12 8.199 13.517 -1.652 1.00 0.00 H new ATOM 186 N CYS A 13 5.955 9.716 0.930 1.00 0.00 N ATOM 187 CA CYS A 13 5.976 8.665 1.942 1.00 0.00 C ATOM 188 C CYS A 13 7.353 8.623 2.607 1.00 0.00 C ATOM 189 O CYS A 13 8.310 9.185 2.086 1.00 0.00 O ATOM 190 CB CYS A 13 5.648 7.313 1.284 1.00 0.00 C ATOM 191 SG CYS A 13 6.271 5.942 2.298 1.00 0.00 S ATOM 0 H CYS A 13 5.947 9.380 -0.033 1.00 0.00 H new ATOM 0 HA CYS A 13 5.227 8.872 2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.570 7.217 1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.093 7.269 0.290 1.00 0.00 H new ATOM 196 N VAL A 14 7.440 7.952 3.754 1.00 0.00 N ATOM 197 CA VAL A 14 8.706 7.833 4.486 1.00 0.00 C ATOM 198 C VAL A 14 9.424 6.555 4.047 1.00 0.00 C ATOM 199 O VAL A 14 9.078 5.964 3.028 1.00 0.00 O ATOM 200 CB VAL A 14 8.437 7.801 6.010 1.00 0.00 C ATOM 201 CG1 VAL A 14 8.462 9.225 6.578 1.00 0.00 C ATOM 202 CG2 VAL A 14 7.064 7.171 6.273 1.00 0.00 C ATOM 0 H VAL A 14 6.652 7.482 4.199 1.00 0.00 H new ATOM 0 HA VAL A 14 9.337 8.694 4.265 1.00 0.00 H new ATOM 0 HB VAL A 14 9.212 7.209 6.496 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.272 9.192 7.651 1.00 0.00 H new ATOM 0 HG12 VAL A 14 9.439 9.672 6.396 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.693 9.824 6.091 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.874 7.148 7.346 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.292 7.762 5.780 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.049 6.154 5.880 1.00 0.00 H new ATOM 212 N ARG A 15 10.421 6.134 4.816 1.00 0.00 N ATOM 213 CA ARG A 15 11.172 4.932 4.479 1.00 0.00 C ATOM 214 C ARG A 15 10.233 3.744 4.322 1.00 0.00 C ATOM 215 O ARG A 15 10.378 2.943 3.399 1.00 0.00 O ATOM 216 CB ARG A 15 12.184 4.626 5.586 1.00 0.00 C ATOM 217 CG ARG A 15 13.305 5.661 5.543 1.00 0.00 C ATOM 218 CD ARG A 15 14.287 5.407 6.688 1.00 0.00 C ATOM 219 NE ARG A 15 13.663 5.717 7.969 1.00 0.00 N ATOM 220 CZ ARG A 15 14.300 5.491 9.113 1.00 0.00 C ATOM 221 NH1 ARG A 15 13.730 5.788 10.248 1.00 0.00 N ATOM 222 NH2 ARG A 15 15.495 4.968 9.099 1.00 0.00 N ATOM 0 H ARG A 15 10.726 6.602 5.669 1.00 0.00 H new ATOM 0 HA ARG A 15 11.693 5.104 3.537 1.00 0.00 H new ATOM 0 HB2 ARG A 15 11.693 4.645 6.559 1.00 0.00 H new ATOM 0 HB3 ARG A 15 12.593 3.624 5.454 1.00 0.00 H new ATOM 0 HG2 ARG A 15 13.825 5.608 4.587 1.00 0.00 H new ATOM 0 HG3 ARG A 15 12.889 6.665 5.624 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.609 4.366 6.675 1.00 0.00 H new ATOM 0 HD3 ARG A 15 15.179 6.018 6.553 1.00 0.00 H new ATOM 0 HE ARG A 15 12.723 6.113 7.987 1.00 0.00 H new ATOM 0 HH11 ARG A 15 12.794 6.194 10.258 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.220 5.614 11.126 1.00 0.00 H new ATOM 0 HH21 ARG A 15 15.939 4.733 8.211 1.00 0.00 H new ATOM 0 HH22 ARG A 15 15.986 4.794 9.976 1.00 0.00 H new ATOM 236 N VAL A 16 9.274 3.630 5.237 1.00 0.00 N ATOM 237 CA VAL A 16 8.315 2.527 5.206 1.00 0.00 C ATOM 238 C VAL A 16 6.891 3.045 5.404 1.00 0.00 C ATOM 239 O VAL A 16 6.626 3.820 6.322 1.00 0.00 O ATOM 240 CB VAL A 16 8.672 1.530 6.313 1.00 0.00 C ATOM 241 CG1 VAL A 16 8.037 0.168 6.016 1.00 0.00 C ATOM 242 CG2 VAL A 16 10.197 1.382 6.382 1.00 0.00 C ATOM 0 H VAL A 16 9.140 4.285 6.007 1.00 0.00 H new ATOM 0 HA VAL A 16 8.363 2.035 4.235 1.00 0.00 H new ATOM 0 HB VAL A 16 8.293 1.896 7.267 1.00 0.00 H new ATOM 0 HG11 VAL A 16 8.296 -0.535 6.808 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.953 0.275 5.966 1.00 0.00 H new ATOM 0 HG13 VAL A 16 8.409 -0.207 5.063 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.459 0.674 7.168 1.00 0.00 H new ATOM 0 HG22 VAL A 16 10.571 1.017 5.425 1.00 0.00 H new ATOM 0 HG23 VAL A 16 10.647 2.350 6.602 1.00 0.00 H new ATOM 252 N CYS A 17 5.978 2.608 4.539 1.00 0.00 N ATOM 253 CA CYS A 17 4.584 3.032 4.635 1.00 0.00 C ATOM 254 C CYS A 17 3.700 2.178 3.733 1.00 0.00 C ATOM 255 O CYS A 17 4.246 1.439 2.929 1.00 0.00 O ATOM 256 CB CYS A 17 4.449 4.505 4.238 1.00 0.00 C ATOM 257 SG CYS A 17 4.705 4.676 2.453 1.00 0.00 S ATOM 258 OXT CYS A 17 2.491 2.273 3.860 1.00 0.00 O ATOM 0 H CYS A 17 6.176 1.967 3.771 1.00 0.00 H new ATOM 0 HA CYS A 17 4.261 2.907 5.668 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.462 4.877 4.512 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.178 5.107 4.780 1.00 0.00 H new