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+ 180:sc= -4.8! (180deg=-2.11) USER MOD Set 1.2: A 9 ASN :FLIP amide:sc= -13.6! C(o=-25!,f=-18!) USER MOD Single : A 4 ASN : amide:sc= -1.97! C(o=-2!,f=-3.9!) USER MOD Single : A 12 SER OG : rot 14:sc= 0.445 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.117 12.434 1.165 1.00 0.00 N ATOM 2 CA GLY A 1 11.241 12.096 0.294 1.00 0.00 C ATOM 3 C GLY A 1 10.744 11.274 -0.888 1.00 0.00 C ATOM 4 O GLY A 1 10.282 11.824 -1.884 1.00 0.00 O ATOM 0 H2 GLY A 1 10.459 12.995 1.971 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.725 13.006 -0.061 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.990 11.533 0.852 1.00 0.00 H new ATOM 8 N ARG A 2 10.831 9.953 -0.757 1.00 0.00 N ATOM 9 CA ARG A 2 10.383 9.043 -1.805 1.00 0.00 C ATOM 10 C ARG A 2 9.093 9.554 -2.469 1.00 0.00 C ATOM 11 O ARG A 2 8.010 9.409 -1.902 1.00 0.00 O ATOM 12 CB ARG A 2 10.129 7.648 -1.206 1.00 0.00 C ATOM 13 CG ARG A 2 9.286 7.742 0.103 1.00 0.00 C ATOM 14 CD ARG A 2 10.068 7.174 1.301 1.00 0.00 C ATOM 15 NE ARG A 2 10.667 5.884 0.953 1.00 0.00 N ATOM 16 CZ ARG A 2 11.792 5.460 1.527 1.00 0.00 C ATOM 17 NH1 ARG A 2 12.300 4.307 1.191 1.00 0.00 N ATOM 18 NH2 ARG A 2 12.391 6.198 2.424 1.00 0.00 N ATOM 0 H ARG A 2 11.209 9.488 0.068 1.00 0.00 H new ATOM 0 HA ARG A 2 11.164 8.987 -2.563 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.608 7.026 -1.934 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.081 7.161 -0.995 1.00 0.00 H new ATOM 0 HG2 ARG A 2 9.021 8.782 0.296 1.00 0.00 H new ATOM 0 HG3 ARG A 2 8.352 7.193 -0.020 1.00 0.00 H new ATOM 0 HD2 ARG A 2 10.847 7.875 1.601 1.00 0.00 H new ATOM 0 HD3 ARG A 2 9.401 7.054 2.155 1.00 0.00 H new ATOM 0 HE ARG A 2 10.212 5.296 0.255 1.00 0.00 H new ATOM 0 HH11 ARG A 2 11.836 3.730 0.489 1.00 0.00 H new ATOM 0 HH12 ARG A 2 13.161 3.982 1.630 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.997 7.102 2.687 1.00 0.00 H new ATOM 0 HH22 ARG A 2 13.252 5.870 2.862 1.00 0.00 H new ATOM 32 N PRO A 3 9.172 10.142 -3.645 1.00 0.00 N ATOM 33 CA PRO A 3 7.961 10.663 -4.357 1.00 0.00 C ATOM 34 C PRO A 3 6.800 9.665 -4.336 1.00 0.00 C ATOM 35 O PRO A 3 6.774 8.723 -5.128 1.00 0.00 O ATOM 36 CB PRO A 3 8.465 10.891 -5.789 1.00 0.00 C ATOM 37 CG PRO A 3 9.922 11.188 -5.640 1.00 0.00 C ATOM 38 CD PRO A 3 10.402 10.378 -4.430 1.00 0.00 C ATOM 0 HA PRO A 3 7.561 11.562 -3.888 1.00 0.00 H new ATOM 0 HB2 PRO A 3 8.303 10.010 -6.410 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.940 11.718 -6.266 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.471 10.907 -6.539 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.088 12.254 -5.486 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.866 9.440 -4.736 1.00 0.00 H new ATOM 0 HD3 PRO A 3 11.145 10.927 -3.852 1.00 0.00 H new ATOM 46 N ASN A 4 5.839 9.880 -3.435 1.00 0.00 N ATOM 47 CA ASN A 4 4.688 8.984 -3.346 1.00 0.00 C ATOM 48 C ASN A 4 3.633 9.516 -2.370 1.00 0.00 C ATOM 49 O ASN A 4 2.838 8.744 -1.838 1.00 0.00 O ATOM 50 CB ASN A 4 5.141 7.594 -2.885 1.00 0.00 C ATOM 51 CG ASN A 4 4.034 6.575 -3.136 1.00 0.00 C ATOM 52 OD1 ASN A 4 2.883 6.948 -3.366 1.00 0.00 O ATOM 53 ND2 ASN A 4 4.314 5.301 -3.109 1.00 0.00 N ATOM 0 H ASN A 4 5.835 10.652 -2.769 1.00 0.00 H new ATOM 0 HA ASN A 4 4.241 8.923 -4.338 1.00 0.00 H new ATOM 0 HB2 ASN A 4 6.044 7.301 -3.420 1.00 0.00 H new ATOM 0 HB3 ASN A 4 5.392 7.617 -1.824 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.580 4.614 -3.278 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.267 4.992 -2.919 1.00 0.00 H new ATOM 60 N TRP A 5 3.624 10.828 -2.140 1.00 0.00 N ATOM 61 CA TRP A 5 2.648 11.422 -1.224 1.00 0.00 C ATOM 62 C TRP A 5 2.656 10.689 0.116 1.00 0.00 C ATOM 63 O TRP A 5 2.132 9.582 0.230 1.00 0.00 O ATOM 64 CB TRP A 5 1.251 11.344 -1.840 1.00 0.00 C ATOM 65 CG TRP A 5 1.216 12.160 -3.092 1.00 0.00 C ATOM 66 CD1 TRP A 5 1.409 13.497 -3.155 1.00 0.00 C ATOM 67 CD2 TRP A 5 0.987 11.715 -4.461 1.00 0.00 C ATOM 68 NE1 TRP A 5 1.309 13.902 -4.474 1.00 0.00 N ATOM 69 CE2 TRP A 5 1.051 12.840 -5.317 1.00 0.00 C ATOM 70 CE3 TRP A 5 0.731 10.457 -5.036 1.00 0.00 C ATOM 71 CZ2 TRP A 5 0.868 12.720 -6.696 1.00 0.00 C ATOM 72 CZ3 TRP A 5 0.547 10.333 -6.423 1.00 0.00 C ATOM 73 CH2 TRP A 5 0.616 11.462 -7.251 1.00 0.00 C ATOM 0 H TRP A 5 4.270 11.492 -2.567 1.00 0.00 H new ATOM 0 HA TRP A 5 2.918 12.465 -1.056 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.996 10.308 -2.061 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.508 11.711 -1.132 1.00 0.00 H new ATOM 0 HD1 TRP A 5 1.609 14.143 -2.313 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.413 14.868 -4.786 1.00 0.00 H new ATOM 0 HE3 TRP A 5 0.676 9.581 -4.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 0.921 13.593 -7.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 0.351 9.362 -6.854 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.475 11.360 -8.317 1.00 0.00 H new ATOM 84 N GLY A 6 3.259 11.307 1.130 1.00 0.00 N ATOM 85 CA GLY A 6 3.331 10.683 2.449 1.00 0.00 C ATOM 86 C GLY A 6 3.572 11.704 3.558 1.00 0.00 C ATOM 87 O GLY A 6 3.112 12.844 3.481 1.00 0.00 O ATOM 0 H GLY A 6 3.698 12.225 1.066 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.403 10.147 2.647 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.133 9.945 2.457 1.00 0.00 H new ATOM 91 N PHE A 7 4.265 11.268 4.610 1.00 0.00 N ATOM 92 CA PHE A 7 4.532 12.127 5.761 1.00 0.00 C ATOM 93 C PHE A 7 5.544 13.239 5.468 1.00 0.00 C ATOM 94 O PHE A 7 5.241 14.415 5.671 1.00 0.00 O ATOM 95 CB PHE A 7 5.043 11.274 6.920 1.00 0.00 C ATOM 96 CG PHE A 7 3.930 10.392 7.431 1.00 0.00 C ATOM 97 CD1 PHE A 7 3.803 9.080 6.959 1.00 0.00 C ATOM 98 CD2 PHE A 7 3.026 10.887 8.378 1.00 0.00 C ATOM 99 CE1 PHE A 7 2.772 8.262 7.437 1.00 0.00 C ATOM 100 CE2 PHE A 7 1.994 10.069 8.853 1.00 0.00 C ATOM 101 CZ PHE A 7 1.867 8.756 8.383 1.00 0.00 C ATOM 0 H PHE A 7 4.650 10.327 4.688 1.00 0.00 H new ATOM 0 HA PHE A 7 3.591 12.614 6.016 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.883 10.662 6.591 1.00 0.00 H new ATOM 0 HB3 PHE A 7 5.410 11.915 7.722 1.00 0.00 H new ATOM 0 HD1 PHE A 7 4.500 8.699 6.227 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.125 11.899 8.742 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.675 7.249 7.075 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.295 10.451 9.583 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.071 8.125 8.750 1.00 0.00 H new ATOM 111 N GLU A 8 6.746 12.886 5.009 1.00 0.00 N ATOM 112 CA GLU A 8 7.755 13.912 4.730 1.00 0.00 C ATOM 113 C GLU A 8 7.228 14.910 3.709 1.00 0.00 C ATOM 114 O GLU A 8 6.440 14.552 2.837 1.00 0.00 O ATOM 115 CB GLU A 8 9.039 13.282 4.188 1.00 0.00 C ATOM 116 CG GLU A 8 8.671 12.318 3.078 1.00 0.00 C ATOM 117 CD GLU A 8 9.912 11.839 2.338 1.00 0.00 C ATOM 118 OE1 GLU A 8 10.641 10.960 2.797 1.00 0.00 O ATOM 0 H GLU A 8 7.040 11.927 4.826 1.00 0.00 H new ATOM 0 HA GLU A 8 7.974 14.424 5.667 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.710 14.054 3.812 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.569 12.759 4.984 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.139 11.463 3.495 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.992 12.805 2.379 1.00 0.00 H new ATOM 125 N ASN A 9 7.680 16.158 3.821 1.00 0.00 N ATOM 126 CA ASN A 9 7.264 17.216 2.897 1.00 0.00 C ATOM 127 C ASN A 9 5.771 17.135 2.606 1.00 0.00 C ATOM 128 O ASN A 9 5.287 17.724 1.640 1.00 0.00 O ATOM 129 CB ASN A 9 8.036 17.105 1.578 1.00 0.00 C ATOM 130 CG ASN A 9 8.010 15.667 1.062 1.00 0.00 C ATOM 131 OD1 ASN A 9 6.900 15.165 0.578 1.00 0.00 O flip ATOM 132 ND2 ASN A 9 9.028 14.978 1.101 1.00 0.00 N flip ATOM 0 H ASN A 9 8.334 16.463 4.542 1.00 0.00 H new ATOM 0 HA ASN A 9 7.481 18.173 3.372 1.00 0.00 H new ATOM 0 HB2 ASN A 9 7.597 17.772 0.836 1.00 0.00 H new ATOM 0 HB3 ASN A 9 9.067 17.426 1.725 1.00 0.00 H new ATOM 0 HD21 ASN A 9 9.893 15.367 1.477 1.00 0.00 H new ATOM 0 HD22 ASN A 9 9.008 14.018 0.757 1.00 0.00 H new ATOM 139 N ASP A 10 5.047 16.396 3.434 1.00 0.00 N ATOM 140 CA ASP A 10 3.613 16.241 3.234 1.00 0.00 C ATOM 141 C ASP A 10 3.326 15.914 1.770 1.00 0.00 C ATOM 142 O ASP A 10 2.222 16.144 1.276 1.00 0.00 O ATOM 143 CB ASP A 10 2.887 17.529 3.627 1.00 0.00 C ATOM 144 CG ASP A 10 2.907 17.701 5.143 1.00 0.00 C ATOM 145 OD1 ASP A 10 2.614 18.795 5.599 1.00 0.00 O ATOM 146 OD2 ASP A 10 3.215 16.738 5.825 1.00 0.00 O ATOM 0 H ASP A 10 5.423 15.899 4.242 1.00 0.00 H new ATOM 0 HA ASP A 10 3.255 15.425 3.861 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.365 18.385 3.150 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.857 17.499 3.270 1.00 0.00 H new ATOM 151 N TRP A 11 4.335 15.373 1.081 1.00 0.00 N ATOM 152 CA TRP A 11 4.196 15.010 -0.331 1.00 0.00 C ATOM 153 C TRP A 11 4.991 13.741 -0.643 1.00 0.00 C ATOM 154 O TRP A 11 5.130 13.357 -1.804 1.00 0.00 O ATOM 155 CB TRP A 11 4.660 16.164 -1.229 1.00 0.00 C ATOM 156 CG TRP A 11 4.348 15.841 -2.656 1.00 0.00 C ATOM 157 CD1 TRP A 11 3.159 16.067 -3.261 1.00 0.00 C ATOM 158 CD2 TRP A 11 5.215 15.246 -3.665 1.00 0.00 C ATOM 159 NE1 TRP A 11 3.240 15.645 -4.576 1.00 0.00 N ATOM 160 CE2 TRP A 11 4.488 15.133 -4.873 1.00 0.00 C ATOM 161 CE3 TRP A 11 6.548 14.797 -3.648 1.00 0.00 C ATOM 162 CZ2 TRP A 11 5.062 14.593 -6.024 1.00 0.00 C ATOM 163 CZ3 TRP A 11 7.129 14.253 -4.806 1.00 0.00 C ATOM 164 CH2 TRP A 11 6.388 14.151 -5.991 1.00 0.00 C ATOM 0 H TRP A 11 5.254 15.177 1.477 1.00 0.00 H new ATOM 0 HA TRP A 11 3.143 14.814 -0.532 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.163 17.089 -0.937 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.731 16.326 -1.107 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.289 16.505 -2.794 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.472 15.705 -5.245 1.00 0.00 H new ATOM 0 HE3 TRP A 11 7.128 14.871 -2.740 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.486 14.517 -6.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 8.153 13.911 -4.783 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.841 13.732 -6.877 1.00 0.00 H new ATOM 175 N SER A 12 5.475 13.075 0.403 1.00 0.00 N ATOM 176 CA SER A 12 6.213 11.823 0.240 1.00 0.00 C ATOM 177 C SER A 12 6.270 11.075 1.574 1.00 0.00 C ATOM 178 O SER A 12 6.007 11.655 2.627 1.00 0.00 O ATOM 179 CB SER A 12 7.626 12.086 -0.299 1.00 0.00 C ATOM 180 OG SER A 12 7.561 12.245 -1.707 1.00 0.00 O ATOM 0 H SER A 12 5.370 13.380 1.371 1.00 0.00 H new ATOM 0 HA SER A 12 5.691 11.202 -0.488 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.044 12.981 0.162 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.287 11.257 -0.044 1.00 0.00 H new ATOM 0 HG SER A 12 6.629 12.377 -1.979 1.00 0.00 H new ATOM 186 N CYS A 13 6.591 9.781 1.525 1.00 0.00 N ATOM 187 CA CYS A 13 6.659 8.959 2.742 1.00 0.00 C ATOM 188 C CYS A 13 8.071 8.954 3.321 1.00 0.00 C ATOM 189 O CYS A 13 9.038 9.238 2.619 1.00 0.00 O ATOM 190 CB CYS A 13 6.239 7.523 2.418 1.00 0.00 C ATOM 191 SG CYS A 13 4.805 7.541 1.313 1.00 0.00 S ATOM 0 H CYS A 13 6.807 9.279 0.664 1.00 0.00 H new ATOM 0 HA CYS A 13 5.982 9.387 3.481 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.065 6.989 1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.996 6.989 3.337 1.00 0.00 H new ATOM 196 N VAL A 14 8.177 8.645 4.614 1.00 0.00 N ATOM 197 CA VAL A 14 9.478 8.611 5.278 1.00 0.00 C ATOM 198 C VAL A 14 10.218 7.317 4.950 1.00 0.00 C ATOM 199 O VAL A 14 11.438 7.312 4.787 1.00 0.00 O ATOM 200 CB VAL A 14 9.311 8.740 6.798 1.00 0.00 C ATOM 201 CG1 VAL A 14 8.935 10.182 7.151 1.00 0.00 C ATOM 202 CG2 VAL A 14 8.208 7.792 7.281 1.00 0.00 C ATOM 0 H VAL A 14 7.386 8.417 5.216 1.00 0.00 H new ATOM 0 HA VAL A 14 10.064 9.454 4.912 1.00 0.00 H new ATOM 0 HB VAL A 14 10.250 8.478 7.286 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.816 10.273 8.231 1.00 0.00 H new ATOM 0 HG12 VAL A 14 9.722 10.856 6.814 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.998 10.444 6.660 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.093 7.887 8.361 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.268 8.048 6.792 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.477 6.765 7.034 1.00 0.00 H new ATOM 212 N ARG A 15 9.470 6.216 4.863 1.00 0.00 N ATOM 213 CA ARG A 15 10.060 4.909 4.559 1.00 0.00 C ATOM 214 C ARG A 15 9.126 4.107 3.656 1.00 0.00 C ATOM 215 O ARG A 15 9.397 3.925 2.469 1.00 0.00 O ATOM 216 CB ARG A 15 10.300 4.135 5.862 1.00 0.00 C ATOM 217 CG ARG A 15 11.208 2.914 5.604 1.00 0.00 C ATOM 218 CD ARG A 15 12.684 3.321 5.708 1.00 0.00 C ATOM 219 NE ARG A 15 13.547 2.176 5.436 1.00 0.00 N ATOM 220 CZ ARG A 15 14.863 2.256 5.604 1.00 0.00 C ATOM 221 NH1 ARG A 15 15.619 1.221 5.357 1.00 0.00 N ATOM 222 NH2 ARG A 15 15.401 3.370 6.019 1.00 0.00 N ATOM 0 H ARG A 15 8.459 6.202 4.998 1.00 0.00 H new ATOM 0 HA ARG A 15 11.009 5.062 4.045 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.762 4.790 6.601 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.348 3.806 6.278 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.988 2.128 6.327 1.00 0.00 H new ATOM 0 HG3 ARG A 15 11.005 2.503 4.615 1.00 0.00 H new ATOM 0 HD2 ARG A 15 12.898 4.122 5.000 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.891 3.712 6.704 1.00 0.00 H new ATOM 0 HE ARG A 15 13.134 1.301 5.112 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.200 0.349 5.034 1.00 0.00 H new ATOM 0 HH12 ARG A 15 16.629 1.284 5.487 1.00 0.00 H new ATOM 0 HH21 ARG A 15 14.812 4.179 6.214 1.00 0.00 H new ATOM 0 HH22 ARG A 15 16.411 3.432 6.148 1.00 0.00 H new ATOM 236 N VAL A 16 8.018 3.635 4.229 1.00 0.00 N ATOM 237 CA VAL A 16 7.029 2.852 3.480 1.00 0.00 C ATOM 238 C VAL A 16 5.662 3.527 3.550 1.00 0.00 C ATOM 239 O VAL A 16 5.202 3.909 4.625 1.00 0.00 O ATOM 240 CB VAL A 16 6.932 1.437 4.059 1.00 0.00 C ATOM 241 CG1 VAL A 16 8.188 0.646 3.686 1.00 0.00 C ATOM 242 CG2 VAL A 16 6.814 1.510 5.584 1.00 0.00 C ATOM 0 H VAL A 16 7.781 3.780 5.210 1.00 0.00 H new ATOM 0 HA VAL A 16 7.346 2.794 2.439 1.00 0.00 H new ATOM 0 HB VAL A 16 6.051 0.941 3.651 1.00 0.00 H new ATOM 0 HG11 VAL A 16 8.120 -0.361 4.098 1.00 0.00 H new ATOM 0 HG12 VAL A 16 8.273 0.589 2.601 1.00 0.00 H new ATOM 0 HG13 VAL A 16 9.067 1.146 4.093 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.745 0.502 5.992 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.693 2.008 5.993 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.920 2.072 5.853 1.00 0.00 H new ATOM 252 N CYS A 17 5.019 3.676 2.396 1.00 0.00 N ATOM 253 CA CYS A 17 3.707 4.312 2.341 1.00 0.00 C ATOM 254 C CYS A 17 2.615 3.315 2.710 1.00 0.00 C ATOM 255 O CYS A 17 1.734 3.102 1.894 1.00 0.00 O ATOM 256 CB CYS A 17 3.448 4.857 0.936 1.00 0.00 C ATOM 257 SG CYS A 17 4.909 5.761 0.363 1.00 0.00 S ATOM 258 OXT CYS A 17 2.676 2.777 3.804 1.00 0.00 O ATOM 0 H CYS A 17 5.381 3.368 1.494 1.00 0.00 H new ATOM 0 HA CYS A 17 3.692 5.134 3.057 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.222 4.039 0.252 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.579 5.515 0.944 1.00 0.00 H new