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 H2 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -2.68! (180deg=-2.68!) USER MOD Single : A 4 ASN :FLIP amide:sc=-0.00317 F(o=-1.2,f=-0.0032) USER MOD Single : A 9 ASN :FLIP amide:sc= -11.3! C(o=-27!,f=-11!) USER MOD Single : A 12 SER OG : rot -88:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.223 10.758 1.380 1.00 0.00 N ATOM 2 CA GLY A 1 11.310 10.307 0.513 1.00 0.00 C ATOM 3 C GLY A 1 10.783 9.874 -0.854 1.00 0.00 C ATOM 4 O GLY A 1 11.206 10.396 -1.886 1.00 0.00 O ATOM 0 H3 GLY A 1 10.610 11.046 2.301 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.036 11.110 0.388 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.833 9.475 0.984 1.00 0.00 H new ATOM 8 N ARG A 2 9.867 8.912 -0.852 1.00 0.00 N ATOM 9 CA ARG A 2 9.293 8.396 -2.087 1.00 0.00 C ATOM 10 C ARG A 2 8.570 9.507 -2.865 1.00 0.00 C ATOM 11 O ARG A 2 7.986 10.406 -2.267 1.00 0.00 O ATOM 12 CB ARG A 2 8.302 7.272 -1.753 1.00 0.00 C ATOM 13 CG ARG A 2 8.995 6.176 -0.895 1.00 0.00 C ATOM 14 CD ARG A 2 8.133 5.830 0.327 1.00 0.00 C ATOM 15 NE ARG A 2 6.842 5.303 -0.099 1.00 0.00 N ATOM 16 CZ ARG A 2 6.731 4.079 -0.604 1.00 0.00 C ATOM 17 NH1 ARG A 2 5.565 3.631 -0.979 1.00 0.00 N ATOM 18 NH2 ARG A 2 7.789 3.324 -0.725 1.00 0.00 N ATOM 0 H ARG A 2 9.506 8.473 -0.005 1.00 0.00 H new ATOM 0 HA ARG A 2 10.099 8.011 -2.712 1.00 0.00 H new ATOM 0 HB2 ARG A 2 7.448 7.680 -1.212 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.917 6.833 -2.673 1.00 0.00 H new ATOM 0 HG2 ARG A 2 9.159 5.283 -1.498 1.00 0.00 H new ATOM 0 HG3 ARG A 2 9.975 6.525 -0.570 1.00 0.00 H new ATOM 0 HD2 ARG A 2 8.647 5.095 0.947 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.986 6.719 0.941 1.00 0.00 H new ATOM 0 HE ARG A 2 6.009 5.884 -0.008 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.738 4.220 -0.885 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.480 2.691 -1.367 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.701 3.674 -0.432 1.00 0.00 H new ATOM 0 HH22 ARG A 2 7.703 2.384 -1.113 1.00 0.00 H new ATOM 32 N PRO A 3 8.595 9.461 -4.174 1.00 0.00 N ATOM 33 CA PRO A 3 7.926 10.488 -5.038 1.00 0.00 C ATOM 34 C PRO A 3 6.394 10.409 -4.987 1.00 0.00 C ATOM 35 O PRO A 3 5.720 10.816 -5.934 1.00 0.00 O ATOM 36 CB PRO A 3 8.450 10.159 -6.445 1.00 0.00 C ATOM 37 CG PRO A 3 8.754 8.698 -6.401 1.00 0.00 C ATOM 38 CD PRO A 3 9.264 8.430 -4.986 1.00 0.00 C ATOM 0 HA PRO A 3 8.151 11.503 -4.711 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.706 10.386 -7.208 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.340 10.742 -6.683 1.00 0.00 H new ATOM 0 HG2 PRO A 3 7.865 8.105 -6.617 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.504 8.430 -7.146 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.006 7.426 -4.650 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.349 8.516 -4.928 1.00 0.00 H new ATOM 46 N ASN A 4 5.849 9.883 -3.887 1.00 0.00 N ATOM 47 CA ASN A 4 4.390 9.759 -3.737 1.00 0.00 C ATOM 48 C ASN A 4 3.922 10.408 -2.436 1.00 0.00 C ATOM 49 O ASN A 4 4.347 10.001 -1.355 1.00 0.00 O ATOM 50 CB ASN A 4 4.000 8.279 -3.734 1.00 0.00 C ATOM 51 CG ASN A 4 4.347 7.645 -5.077 1.00 0.00 C ATOM 52 OD1 ASN A 4 4.318 8.373 -6.161 1.00 0.00 O flip ATOM 53 ND2 ASN A 4 4.651 6.454 -5.142 1.00 0.00 N flip ATOM 0 H ASN A 4 6.387 9.538 -3.092 1.00 0.00 H new ATOM 0 HA ASN A 4 3.912 10.268 -4.574 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.522 7.759 -2.931 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.933 8.176 -3.539 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.673 5.886 -4.295 1.00 0.00 H new ATOM 0 HD22 ASN A 4 4.881 6.035 -6.043 1.00 0.00 H new ATOM 60 N TRP A 5 3.036 11.412 -2.560 1.00 0.00 N ATOM 61 CA TRP A 5 2.486 12.143 -1.401 1.00 0.00 C ATOM 62 C TRP A 5 2.515 11.295 -0.132 1.00 0.00 C ATOM 63 O TRP A 5 2.006 10.174 -0.115 1.00 0.00 O ATOM 64 CB TRP A 5 1.043 12.565 -1.695 1.00 0.00 C ATOM 65 CG TRP A 5 0.551 13.463 -0.604 1.00 0.00 C ATOM 66 CD1 TRP A 5 0.700 14.808 -0.578 1.00 0.00 C ATOM 67 CD2 TRP A 5 -0.168 13.108 0.613 1.00 0.00 C ATOM 68 NE1 TRP A 5 0.122 15.301 0.579 1.00 0.00 N ATOM 69 CE2 TRP A 5 -0.427 14.292 1.346 1.00 0.00 C ATOM 70 CE3 TRP A 5 -0.616 11.887 1.148 1.00 0.00 C ATOM 71 CZ2 TRP A 5 -1.105 14.264 2.565 1.00 0.00 C ATOM 72 CZ3 TRP A 5 -1.298 11.856 2.375 1.00 0.00 C ATOM 73 CH2 TRP A 5 -1.542 13.042 3.083 1.00 0.00 C ATOM 0 H TRP A 5 2.682 11.739 -3.459 1.00 0.00 H new ATOM 0 HA TRP A 5 3.110 13.021 -1.236 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.992 13.080 -2.654 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.404 11.685 -1.771 1.00 0.00 H new ATOM 0 HD1 TRP A 5 1.190 15.400 -1.337 1.00 0.00 H new ATOM 0 HE1 TRP A 5 0.104 16.288 0.834 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.434 10.967 0.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -1.291 15.181 3.105 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.637 10.912 2.776 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -2.067 13.011 4.027 1.00 0.00 H new ATOM 84 N GLY A 6 3.131 11.824 0.924 1.00 0.00 N ATOM 85 CA GLY A 6 3.228 11.077 2.172 1.00 0.00 C ATOM 86 C GLY A 6 3.670 11.942 3.351 1.00 0.00 C ATOM 87 O GLY A 6 3.460 13.156 3.369 1.00 0.00 O ATOM 0 H GLY A 6 3.562 12.748 0.940 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.260 10.631 2.398 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.935 10.257 2.045 1.00 0.00 H new ATOM 91 N PHE A 7 4.255 11.282 4.349 1.00 0.00 N ATOM 92 CA PHE A 7 4.705 11.945 5.574 1.00 0.00 C ATOM 93 C PHE A 7 5.827 12.972 5.359 1.00 0.00 C ATOM 94 O PHE A 7 5.737 14.087 5.873 1.00 0.00 O ATOM 95 CB PHE A 7 5.175 10.886 6.571 1.00 0.00 C ATOM 96 CG PHE A 7 3.996 10.040 6.988 1.00 0.00 C ATOM 97 CD1 PHE A 7 3.099 10.517 7.951 1.00 0.00 C ATOM 98 CD2 PHE A 7 3.796 8.781 6.407 1.00 0.00 C ATOM 99 CE1 PHE A 7 2.002 9.735 8.335 1.00 0.00 C ATOM 100 CE2 PHE A 7 2.699 8.000 6.792 1.00 0.00 C ATOM 101 CZ PHE A 7 1.803 8.476 7.754 1.00 0.00 C ATOM 0 H PHE A 7 4.430 10.277 4.333 1.00 0.00 H new ATOM 0 HA PHE A 7 3.850 12.504 5.954 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.945 10.261 6.120 1.00 0.00 H new ATOM 0 HB3 PHE A 7 5.622 11.363 7.443 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.253 11.488 8.398 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.487 8.413 5.663 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.310 10.103 9.078 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.545 7.029 6.345 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.957 7.873 8.049 1.00 0.00 H new ATOM 111 N GLU A 8 6.891 12.614 4.635 1.00 0.00 N ATOM 112 CA GLU A 8 7.989 13.570 4.440 1.00 0.00 C ATOM 113 C GLU A 8 7.511 14.784 3.658 1.00 0.00 C ATOM 114 O GLU A 8 6.621 14.673 2.817 1.00 0.00 O ATOM 115 CB GLU A 8 9.177 12.937 3.699 1.00 0.00 C ATOM 116 CG GLU A 8 8.696 12.317 2.391 1.00 0.00 C ATOM 117 CD GLU A 8 9.860 12.037 1.446 1.00 0.00 C ATOM 118 OE1 GLU A 8 10.394 12.935 0.796 1.00 0.00 O ATOM 0 H GLU A 8 7.017 11.706 4.189 1.00 0.00 H new ATOM 0 HA GLU A 8 8.321 13.874 5.433 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.936 13.693 3.497 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.644 12.175 4.324 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.164 11.389 2.601 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.987 12.989 1.908 1.00 0.00 H new ATOM 125 N ASN A 9 8.115 15.938 3.935 1.00 0.00 N ATOM 126 CA ASN A 9 7.758 17.180 3.249 1.00 0.00 C ATOM 127 C ASN A 9 6.250 17.304 3.084 1.00 0.00 C ATOM 128 O ASN A 9 5.770 18.095 2.272 1.00 0.00 O ATOM 129 CB ASN A 9 8.422 17.233 1.868 1.00 0.00 C ATOM 130 CG ASN A 9 8.221 15.911 1.130 1.00 0.00 C ATOM 131 OD1 ASN A 9 7.038 15.594 0.664 1.00 0.00 O flip ATOM 132 ND2 ASN A 9 9.168 15.141 0.974 1.00 0.00 N flip ATOM 0 H ASN A 9 8.855 16.040 4.630 1.00 0.00 H new ATOM 0 HA ASN A 9 8.113 18.010 3.860 1.00 0.00 H new ATOM 0 HB2 ASN A 9 7.998 18.051 1.285 1.00 0.00 H new ATOM 0 HB3 ASN A 9 9.487 17.438 1.977 1.00 0.00 H new ATOM 0 HD21 ASN A 9 10.090 15.386 1.336 1.00 0.00 H new ATOM 0 HD22 ASN A 9 9.031 14.258 0.483 1.00 0.00 H new ATOM 139 N ASP A 10 5.505 16.513 3.842 1.00 0.00 N ATOM 140 CA ASP A 10 4.053 16.544 3.747 1.00 0.00 C ATOM 141 C ASP A 10 3.628 16.445 2.284 1.00 0.00 C ATOM 142 O ASP A 10 2.493 16.768 1.934 1.00 0.00 O ATOM 143 CB ASP A 10 3.515 17.842 4.353 1.00 0.00 C ATOM 144 CG ASP A 10 2.003 17.749 4.535 1.00 0.00 C ATOM 145 OD1 ASP A 10 1.500 16.639 4.591 1.00 0.00 O ATOM 146 OD2 ASP A 10 1.371 18.789 4.613 1.00 0.00 O ATOM 0 H ASP A 10 5.876 15.849 4.522 1.00 0.00 H new ATOM 0 HA ASP A 10 3.645 15.697 4.299 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.994 18.029 5.314 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.760 18.684 3.705 1.00 0.00 H new ATOM 151 N TRP A 11 4.554 15.993 1.433 1.00 0.00 N ATOM 152 CA TRP A 11 4.279 15.846 0.000 1.00 0.00 C ATOM 153 C TRP A 11 4.915 14.565 -0.545 1.00 0.00 C ATOM 154 O TRP A 11 4.939 14.339 -1.754 1.00 0.00 O ATOM 155 CB TRP A 11 4.792 17.069 -0.773 1.00 0.00 C ATOM 156 CG TRP A 11 4.390 16.958 -2.210 1.00 0.00 C ATOM 157 CD1 TRP A 11 3.208 17.371 -2.722 1.00 0.00 C ATOM 158 CD2 TRP A 11 5.149 16.407 -3.326 1.00 0.00 C ATOM 159 NE1 TRP A 11 3.193 17.108 -4.080 1.00 0.00 N ATOM 160 CE2 TRP A 11 4.367 16.514 -4.499 1.00 0.00 C ATOM 161 CE3 TRP A 11 6.427 15.830 -3.430 1.00 0.00 C ATOM 162 CZ2 TRP A 11 4.837 16.063 -5.734 1.00 0.00 C ATOM 163 CZ3 TRP A 11 6.903 15.376 -4.670 1.00 0.00 C ATOM 164 CH2 TRP A 11 6.109 15.493 -5.819 1.00 0.00 C ATOM 0 H TRP A 11 5.498 15.723 1.710 1.00 0.00 H new ATOM 0 HA TRP A 11 3.200 15.777 -0.135 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.385 17.983 -0.340 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.877 17.134 -0.692 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.407 17.831 -2.162 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.410 17.326 -4.697 1.00 0.00 H new ATOM 0 HE3 TRP A 11 7.046 15.736 -2.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.222 16.154 -6.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.886 14.934 -4.739 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.481 15.142 -6.770 1.00 0.00 H new ATOM 175 N SER A 12 5.396 13.707 0.358 1.00 0.00 N ATOM 176 CA SER A 12 5.989 12.425 -0.038 1.00 0.00 C ATOM 177 C SER A 12 6.063 11.485 1.173 1.00 0.00 C ATOM 178 O SER A 12 5.986 11.936 2.313 1.00 0.00 O ATOM 179 CB SER A 12 7.384 12.623 -0.665 1.00 0.00 C ATOM 180 OG SER A 12 7.247 12.715 -2.077 1.00 0.00 O ATOM 0 H SER A 12 5.387 13.875 1.364 1.00 0.00 H new ATOM 0 HA SER A 12 5.351 11.972 -0.797 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.849 13.527 -0.272 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.036 11.790 -0.403 1.00 0.00 H new ATOM 0 HG SER A 12 7.276 11.817 -2.468 1.00 0.00 H new ATOM 186 N CYS A 13 6.226 10.179 0.927 1.00 0.00 N ATOM 187 CA CYS A 13 6.320 9.195 2.019 1.00 0.00 C ATOM 188 C CYS A 13 7.781 8.885 2.344 1.00 0.00 C ATOM 189 O CYS A 13 8.644 8.917 1.466 1.00 0.00 O ATOM 190 CB CYS A 13 5.588 7.904 1.629 1.00 0.00 C ATOM 191 SG CYS A 13 6.041 6.568 2.769 1.00 0.00 S ATOM 0 H CYS A 13 6.295 9.779 -0.009 1.00 0.00 H new ATOM 0 HA CYS A 13 5.850 9.621 2.906 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.510 8.065 1.654 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.845 7.625 0.607 1.00 0.00 H new ATOM 196 N VAL A 14 8.050 8.598 3.617 1.00 0.00 N ATOM 197 CA VAL A 14 9.410 8.296 4.055 1.00 0.00 C ATOM 198 C VAL A 14 9.845 6.919 3.549 1.00 0.00 C ATOM 199 O VAL A 14 9.834 6.666 2.346 1.00 0.00 O ATOM 200 CB VAL A 14 9.485 8.347 5.585 1.00 0.00 C ATOM 201 CG1 VAL A 14 9.384 9.800 6.053 1.00 0.00 C ATOM 202 CG2 VAL A 14 8.329 7.540 6.183 1.00 0.00 C ATOM 0 H VAL A 14 7.349 8.569 4.358 1.00 0.00 H new ATOM 0 HA VAL A 14 10.087 9.043 3.639 1.00 0.00 H new ATOM 0 HB VAL A 14 10.433 7.922 5.914 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.437 9.836 7.141 1.00 0.00 H new ATOM 0 HG12 VAL A 14 10.207 10.377 5.630 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.436 10.224 5.722 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.384 7.577 7.271 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.380 7.964 5.853 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.399 6.504 5.852 1.00 0.00 H new ATOM 212 N ARG A 15 10.235 6.034 4.464 1.00 0.00 N ATOM 213 CA ARG A 15 10.672 4.695 4.078 1.00 0.00 C ATOM 214 C ARG A 15 9.478 3.776 3.860 1.00 0.00 C ATOM 215 O ARG A 15 9.452 2.993 2.912 1.00 0.00 O ATOM 216 CB ARG A 15 11.564 4.101 5.168 1.00 0.00 C ATOM 217 CG ARG A 15 12.883 4.866 5.215 1.00 0.00 C ATOM 218 CD ARG A 15 13.773 4.293 6.318 1.00 0.00 C ATOM 219 NE ARG A 15 15.026 5.040 6.393 1.00 0.00 N ATOM 220 CZ ARG A 15 16.059 4.737 5.612 1.00 0.00 C ATOM 221 NH1 ARG A 15 17.168 5.418 5.702 1.00 0.00 N ATOM 222 NH2 ARG A 15 15.962 3.758 4.753 1.00 0.00 N ATOM 0 H ARG A 15 10.257 6.217 5.467 1.00 0.00 H new ATOM 0 HA ARG A 15 11.231 4.779 3.146 1.00 0.00 H new ATOM 0 HB2 ARG A 15 11.063 4.158 6.134 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.750 3.046 4.967 1.00 0.00 H new ATOM 0 HG2 ARG A 15 13.390 4.796 4.252 1.00 0.00 H new ATOM 0 HG3 ARG A 15 12.695 5.924 5.399 1.00 0.00 H new ATOM 0 HD2 ARG A 15 13.255 4.341 7.276 1.00 0.00 H new ATOM 0 HD3 ARG A 15 13.979 3.241 6.120 1.00 0.00 H new ATOM 0 HE ARG A 15 15.110 5.809 7.057 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.243 6.184 6.372 1.00 0.00 H new ATOM 0 HH12 ARG A 15 17.960 5.185 5.103 1.00 0.00 H new ATOM 0 HH21 ARG A 15 15.094 3.226 4.681 1.00 0.00 H new ATOM 0 HH22 ARG A 15 16.754 3.525 4.154 1.00 0.00 H new ATOM 236 N VAL A 16 8.501 3.860 4.762 1.00 0.00 N ATOM 237 CA VAL A 16 7.313 3.010 4.679 1.00 0.00 C ATOM 238 C VAL A 16 6.048 3.807 4.991 1.00 0.00 C ATOM 239 O VAL A 16 6.097 4.831 5.674 1.00 0.00 O ATOM 240 CB VAL A 16 7.459 1.853 5.673 1.00 0.00 C ATOM 241 CG1 VAL A 16 6.504 0.717 5.294 1.00 0.00 C ATOM 242 CG2 VAL A 16 8.905 1.341 5.642 1.00 0.00 C ATOM 0 H VAL A 16 8.507 4.503 5.554 1.00 0.00 H new ATOM 0 HA VAL A 16 7.225 2.622 3.664 1.00 0.00 H new ATOM 0 HB VAL A 16 7.214 2.203 6.676 1.00 0.00 H new ATOM 0 HG11 VAL A 16 6.613 -0.102 6.005 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.477 1.082 5.316 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.741 0.361 4.291 1.00 0.00 H new ATOM 0 HG21 VAL A 16 9.015 0.517 6.348 1.00 0.00 H new ATOM 0 HG22 VAL A 16 9.146 0.993 4.638 1.00 0.00 H new ATOM 0 HG23 VAL A 16 9.583 2.148 5.919 1.00 0.00 H new ATOM 252 N CYS A 17 4.916 3.323 4.489 1.00 0.00 N ATOM 253 CA CYS A 17 3.636 3.987 4.718 1.00 0.00 C ATOM 254 C CYS A 17 2.487 3.047 4.350 1.00 0.00 C ATOM 255 O CYS A 17 1.364 3.339 4.726 1.00 0.00 O ATOM 256 CB CYS A 17 3.554 5.282 3.883 1.00 0.00 C ATOM 257 SG CYS A 17 4.648 5.144 2.448 1.00 0.00 S ATOM 258 OXT CYS A 17 2.750 2.048 3.700 1.00 0.00 O ATOM 0 H CYS A 17 4.858 2.476 3.923 1.00 0.00 H new ATOM 0 HA CYS A 17 3.555 4.246 5.774 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.528 5.453 3.557 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.842 6.139 4.492 1.00 0.00 H new