USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 145 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0.106 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.752 -0.110 -5.927 1.00 0.00 N ATOM 2 CA GLY A 1 -10.411 -0.622 -5.530 1.00 0.00 C ATOM 3 C GLY A 1 -10.212 -0.624 -4.027 1.00 0.00 C ATOM 4 O GLY A 1 -10.875 -1.370 -3.306 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.838 -0.129 -6.963 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.491 -0.710 -5.507 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.865 0.867 -5.588 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.285 -1.635 -5.911 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.639 -0.008 -5.995 1.00 0.00 H new ATOM 10 N ARG A 2 -9.297 0.217 -3.553 1.00 0.00 N ATOM 11 CA ARG A 2 -9.009 0.315 -2.125 1.00 0.00 C ATOM 12 C ARG A 2 -8.446 -0.997 -1.585 1.00 0.00 C ATOM 13 O ARG A 2 -9.010 -2.067 -1.813 1.00 0.00 O ATOM 14 CB ARG A 2 -10.275 0.696 -1.352 1.00 0.00 C ATOM 15 CG ARG A 2 -10.425 2.192 -1.132 1.00 0.00 C ATOM 16 CD ARG A 2 -10.727 2.919 -2.432 1.00 0.00 C ATOM 17 NE ARG A 2 -9.512 3.406 -3.082 1.00 0.00 N ATOM 18 CZ ARG A 2 -9.499 4.356 -4.014 1.00 0.00 C ATOM 19 NH1 ARG A 2 -10.632 4.917 -4.416 1.00 0.00 N ATOM 20 NH2 ARG A 2 -8.349 4.745 -4.548 1.00 0.00 N ATOM 0 H ARG A 2 -8.741 0.841 -4.138 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.258 1.093 -1.988 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.146 0.327 -1.894 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -10.265 0.194 -0.385 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -11.226 2.377 -0.416 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.509 2.590 -0.696 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -11.256 2.248 -3.108 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.392 3.759 -2.232 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.621 2.993 -2.805 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -11.520 4.621 -4.010 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -10.615 5.645 -5.131 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.475 4.316 -4.244 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.339 5.473 -5.262 1.00 0.00 H new ATOM 34 N MET A 3 -7.331 -0.902 -0.866 1.00 0.00 N ATOM 35 CA MET A 3 -6.689 -2.077 -0.287 1.00 0.00 C ATOM 36 C MET A 3 -6.300 -3.079 -1.371 1.00 0.00 C ATOM 37 O MET A 3 -6.637 -4.261 -1.288 1.00 0.00 O ATOM 38 CB MET A 3 -7.618 -2.741 0.733 1.00 0.00 C ATOM 39 CG MET A 3 -6.927 -3.785 1.598 1.00 0.00 C ATOM 40 SD MET A 3 -7.305 -3.600 3.351 1.00 0.00 S ATOM 41 CE MET A 3 -8.278 -5.075 3.645 1.00 0.00 C ATOM 0 H MET A 3 -6.853 -0.022 -0.671 1.00 0.00 H new ATOM 0 HA MET A 3 -5.780 -1.751 0.219 1.00 0.00 H new ATOM 0 HB2 MET A 3 -8.045 -1.972 1.377 1.00 0.00 H new ATOM 0 HB3 MET A 3 -8.448 -3.211 0.204 1.00 0.00 H new ATOM 0 HG2 MET A 3 -7.228 -4.780 1.269 1.00 0.00 H new ATOM 0 HG3 MET A 3 -5.849 -3.714 1.454 1.00 0.00 H new ATOM 0 HE1 MET A 3 -8.588 -5.104 4.690 1.00 0.00 H new ATOM 0 HE2 MET A 3 -9.160 -5.062 3.005 1.00 0.00 H new ATOM 0 HE3 MET A 3 -7.679 -5.957 3.419 1.00 0.00 H new ATOM 51 N LEU A 4 -5.586 -2.598 -2.384 1.00 0.00 N ATOM 52 CA LEU A 4 -5.144 -3.449 -3.487 1.00 0.00 C ATOM 53 C LEU A 4 -4.387 -2.651 -4.535 1.00 0.00 C ATOM 54 O LEU A 4 -3.291 -3.027 -4.953 1.00 0.00 O ATOM 55 CB LEU A 4 -6.330 -4.175 -4.131 1.00 0.00 C ATOM 56 CG LEU A 4 -6.048 -5.618 -4.557 1.00 0.00 C ATOM 57 CD1 LEU A 4 -4.885 -5.667 -5.535 1.00 0.00 C ATOM 58 CD2 LEU A 4 -5.759 -6.488 -3.344 1.00 0.00 C ATOM 0 H LEU A 4 -5.300 -1.622 -2.465 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.465 -4.193 -3.070 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.163 -4.175 -3.427 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.652 -3.610 -5.006 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.936 -6.008 -5.055 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.699 -6.700 -5.827 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.128 -5.078 -6.419 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.993 -5.258 -5.061 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.561 -7.510 -3.668 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.888 -6.099 -2.817 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.621 -6.479 -2.677 1.00 0.00 H new ATOM 70 N PRO A 5 -4.977 -1.550 -4.980 1.00 0.00 N ATOM 71 CA PRO A 5 -4.407 -0.672 -6.000 1.00 0.00 C ATOM 72 C PRO A 5 -3.355 0.255 -5.403 1.00 0.00 C ATOM 73 O PRO A 5 -2.514 0.807 -6.113 1.00 0.00 O ATOM 74 CB PRO A 5 -5.644 0.101 -6.495 1.00 0.00 C ATOM 75 CG PRO A 5 -6.798 -0.618 -5.863 1.00 0.00 C ATOM 76 CD PRO A 5 -6.276 -1.059 -4.555 1.00 0.00 C ATOM 0 HA PRO A 5 -3.885 -1.201 -6.798 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.610 1.147 -6.190 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.713 0.089 -7.583 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.661 0.038 -5.747 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.120 -1.465 -6.469 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.203 -0.244 -3.835 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -6.890 -1.835 -4.097 1.00 0.00 H new ATOM 84 N GLN A 6 -3.399 0.391 -4.082 1.00 0.00 N ATOM 85 CA GLN A 6 -2.446 1.213 -3.354 1.00 0.00 C ATOM 86 C GLN A 6 -1.564 0.332 -2.468 1.00 0.00 C ATOM 87 O GLN A 6 -0.593 0.802 -1.882 1.00 0.00 O ATOM 88 CB GLN A 6 -3.180 2.249 -2.501 1.00 0.00 C ATOM 89 CG GLN A 6 -2.286 3.373 -2.003 1.00 0.00 C ATOM 90 CD GLN A 6 -2.999 4.710 -1.962 1.00 0.00 C ATOM 91 OE1 GLN A 6 -3.193 5.354 -2.993 1.00 0.00 O ATOM 92 NE2 GLN A 6 -3.393 5.136 -0.767 1.00 0.00 N ATOM 0 H GLN A 6 -4.094 -0.064 -3.490 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.815 1.737 -4.072 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.995 2.676 -3.085 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.631 1.748 -1.644 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.923 3.128 -1.005 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.412 3.451 -2.650 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.211 4.570 0.062 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.877 6.029 -0.678 1.00 0.00 H new ATOM 101 N LEU A 7 -1.917 -0.953 -2.377 1.00 0.00 N ATOM 102 CA LEU A 7 -1.169 -1.908 -1.568 1.00 0.00 C ATOM 103 C LEU A 7 0.163 -2.254 -2.219 1.00 0.00 C ATOM 104 O LEU A 7 1.174 -2.452 -1.541 1.00 0.00 O ATOM 105 CB LEU A 7 -1.995 -3.180 -1.366 1.00 0.00 C ATOM 106 CG LEU A 7 -1.720 -3.933 -0.065 1.00 0.00 C ATOM 107 CD1 LEU A 7 -2.603 -3.403 1.054 1.00 0.00 C ATOM 108 CD2 LEU A 7 -1.939 -5.426 -0.259 1.00 0.00 C ATOM 0 H LEU A 7 -2.722 -1.354 -2.858 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.967 -1.449 -0.600 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.052 -2.917 -1.399 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.808 -3.853 -2.203 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.679 -3.772 0.215 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.394 -3.951 1.973 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.398 -2.344 1.208 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.651 -3.534 0.784 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.739 -5.948 0.677 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.971 -5.606 -0.562 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.265 -5.795 -1.032 1.00 0.00 H new ATOM 120 N VAL A 8 0.155 -2.312 -3.539 1.00 0.00 N ATOM 121 CA VAL A 8 1.353 -2.628 -4.302 1.00 0.00 C ATOM 122 C VAL A 8 2.343 -1.491 -4.211 1.00 0.00 C ATOM 123 O VAL A 8 3.459 -1.645 -3.708 1.00 0.00 O ATOM 124 CB VAL A 8 1.026 -2.901 -5.781 1.00 0.00 C ATOM 125 CG1 VAL A 8 2.262 -3.388 -6.522 1.00 0.00 C ATOM 126 CG2 VAL A 8 -0.107 -3.911 -5.899 1.00 0.00 C ATOM 0 H VAL A 8 -0.673 -2.143 -4.110 1.00 0.00 H new ATOM 0 HA VAL A 8 1.786 -3.531 -3.873 1.00 0.00 H new ATOM 0 HB VAL A 8 0.701 -1.967 -6.240 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.010 -3.575 -7.566 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.042 -2.628 -6.468 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.621 -4.310 -6.064 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.325 -4.092 -6.952 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.188 -4.846 -5.423 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.997 -3.519 -5.407 1.00 0.00 H new ATOM 136 N CYS A 9 1.917 -0.338 -4.674 1.00 0.00 N ATOM 137 CA CYS A 9 2.756 0.839 -4.616 1.00 0.00 C ATOM 138 C CYS A 9 3.058 1.163 -3.168 1.00 0.00 C ATOM 139 O CYS A 9 4.132 1.672 -2.856 1.00 0.00 O ATOM 140 CB CYS A 9 2.094 2.028 -5.313 1.00 0.00 C ATOM 141 SG CYS A 9 3.146 3.494 -5.431 1.00 0.00 S ATOM 0 H CYS A 9 0.999 -0.189 -5.093 1.00 0.00 H new ATOM 0 HA CYS A 9 3.688 0.635 -5.143 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.795 1.727 -6.317 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.183 2.290 -4.775 1.00 0.00 H new ATOM 0 HG CYS A 9 2.499 4.445 -6.037 1.00 0.00 H new ATOM 147 N ARG A 10 2.133 0.819 -2.270 1.00 0.00 N ATOM 148 CA ARG A 10 2.385 1.052 -0.861 1.00 0.00 C ATOM 149 C ARG A 10 3.058 -0.138 -0.219 1.00 0.00 C ATOM 150 O ARG A 10 3.312 -0.133 0.965 1.00 0.00 O ATOM 151 CB ARG A 10 1.202 1.478 -0.035 1.00 0.00 C ATOM 152 CG ARG A 10 1.693 2.072 1.277 1.00 0.00 C ATOM 153 CD ARG A 10 0.945 1.488 2.466 1.00 0.00 C ATOM 154 NE ARG A 10 1.566 0.259 2.953 1.00 0.00 N ATOM 155 CZ ARG A 10 1.259 -0.318 4.112 1.00 0.00 C ATOM 156 NH1 ARG A 10 0.341 0.218 4.907 1.00 0.00 N ATOM 157 NH2 ARG A 10 1.870 -1.437 4.477 1.00 0.00 N ATOM 0 H ARG A 10 1.233 0.392 -2.490 1.00 0.00 H new ATOM 0 HA ARG A 10 3.052 1.914 -0.864 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.608 2.212 -0.580 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.553 0.624 0.159 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.760 1.881 1.387 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.563 3.154 1.259 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.914 2.222 3.271 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.087 1.284 2.181 1.00 0.00 H new ATOM 0 HE ARG A 10 2.277 -0.183 2.370 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.134 1.077 4.631 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.110 -0.230 5.794 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.575 -1.855 3.869 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.635 -1.880 5.365 1.00 0.00 H new ATOM 171 N LEU A 11 3.369 -1.134 -1.017 1.00 0.00 N ATOM 172 CA LEU A 11 4.100 -2.285 -0.548 1.00 0.00 C ATOM 173 C LEU A 11 5.535 -1.807 -0.497 1.00 0.00 C ATOM 174 O LEU A 11 6.278 -2.038 0.464 1.00 0.00 O ATOM 175 CB LEU A 11 3.940 -3.490 -1.482 1.00 0.00 C ATOM 176 CG LEU A 11 3.116 -4.647 -0.916 1.00 0.00 C ATOM 177 CD1 LEU A 11 2.961 -5.745 -1.954 1.00 0.00 C ATOM 178 CD2 LEU A 11 3.761 -5.192 0.348 1.00 0.00 C ATOM 0 H LEU A 11 3.122 -1.168 -2.006 1.00 0.00 H new ATOM 0 HA LEU A 11 3.739 -2.637 0.418 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.475 -3.152 -2.408 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.931 -3.863 -1.741 1.00 0.00 H new ATOM 0 HG LEU A 11 2.125 -4.273 -0.660 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.372 -6.561 -1.535 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.455 -5.346 -2.833 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.945 -6.117 -2.240 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.161 -6.015 0.737 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.764 -5.551 0.119 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.821 -4.401 1.096 1.00 0.00 H new ATOM 190 N VAL A 12 5.882 -1.011 -1.505 1.00 0.00 N ATOM 191 CA VAL A 12 7.180 -0.383 -1.515 1.00 0.00 C ATOM 192 C VAL A 12 7.163 0.652 -0.415 1.00 0.00 C ATOM 193 O VAL A 12 8.065 0.733 0.428 1.00 0.00 O ATOM 194 CB VAL A 12 7.507 0.273 -2.867 1.00 0.00 C ATOM 195 CG1 VAL A 12 8.888 0.908 -2.839 1.00 0.00 C ATOM 196 CG2 VAL A 12 7.402 -0.745 -3.993 1.00 0.00 C ATOM 0 H VAL A 12 5.289 -0.795 -2.306 1.00 0.00 H new ATOM 0 HA VAL A 12 7.955 -1.133 -1.355 1.00 0.00 H new ATOM 0 HB VAL A 12 6.778 1.062 -3.050 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.098 1.366 -3.806 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.922 1.671 -2.061 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.636 0.143 -2.630 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.637 -0.263 -4.942 1.00 0.00 H new ATOM 0 HG22 VAL A 12 8.106 -1.558 -3.815 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.388 -1.144 -4.029 1.00 0.00 H new ATOM 206 N LEU A 13 6.062 1.378 -0.364 1.00 0.00 N ATOM 207 CA LEU A 13 5.877 2.326 0.695 1.00 0.00 C ATOM 208 C LEU A 13 5.430 1.584 1.939 1.00 0.00 C ATOM 209 O LEU A 13 5.230 2.183 2.993 1.00 0.00 O ATOM 210 CB LEU A 13 4.913 3.450 0.339 1.00 0.00 C ATOM 211 CG LEU A 13 4.921 3.885 -1.129 1.00 0.00 C ATOM 212 CD1 LEU A 13 3.509 4.189 -1.608 1.00 0.00 C ATOM 213 CD2 LEU A 13 5.821 5.096 -1.317 1.00 0.00 C ATOM 0 H LEU A 13 5.298 1.325 -1.037 1.00 0.00 H new ATOM 0 HA LEU A 13 6.832 2.819 0.877 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.903 3.135 0.601 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.148 4.316 0.958 1.00 0.00 H new ATOM 0 HG LEU A 13 5.314 3.064 -1.729 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.538 4.496 -2.653 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.891 3.297 -1.509 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.085 4.992 -1.005 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.816 5.393 -2.366 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.455 5.920 -0.704 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.838 4.844 -1.016 1.00 0.00 H new ATOM 225 N ARG A 14 5.314 0.253 1.832 1.00 0.00 N ATOM 226 CA ARG A 14 4.948 -0.536 2.980 1.00 0.00 C ATOM 227 C ARG A 14 6.104 -0.366 3.942 1.00 0.00 C ATOM 228 O ARG A 14 5.944 -0.137 5.141 1.00 0.00 O ATOM 229 CB ARG A 14 4.729 -2.015 2.631 1.00 0.00 C ATOM 230 CG ARG A 14 4.903 -2.983 3.795 1.00 0.00 C ATOM 231 CD ARG A 14 5.464 -4.312 3.316 1.00 0.00 C ATOM 232 NE ARG A 14 6.922 -4.293 3.219 1.00 0.00 N ATOM 233 CZ ARG A 14 7.626 -5.161 2.496 1.00 0.00 C ATOM 234 NH1 ARG A 14 7.014 -6.129 1.826 1.00 0.00 N ATOM 235 NH2 ARG A 14 8.948 -5.064 2.446 1.00 0.00 N ATOM 0 H ARG A 14 5.468 -0.276 0.974 1.00 0.00 H new ATOM 0 HA ARG A 14 3.998 -0.207 3.402 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.723 -2.133 2.227 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.425 -2.293 1.839 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.572 -2.548 4.538 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.943 -3.144 4.286 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.157 -5.102 4.002 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.040 -4.553 2.341 1.00 0.00 H new ATOM 0 HE ARG A 14 7.429 -3.574 3.735 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.998 -6.211 1.863 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.560 -6.791 1.274 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.425 -4.324 2.962 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.488 -5.729 1.892 1.00 0.00 H new ATOM 249 N CYS A 15 7.288 -0.430 3.329 1.00 0.00 N ATOM 250 CA CYS A 15 8.556 -0.235 4.012 1.00 0.00 C ATOM 251 C CYS A 15 8.859 1.259 4.131 1.00 0.00 C ATOM 252 O CYS A 15 9.749 1.661 4.881 1.00 0.00 O ATOM 253 CB CYS A 15 9.676 -0.904 3.223 1.00 0.00 C ATOM 254 SG CYS A 15 10.524 -2.229 4.113 1.00 0.00 S ATOM 0 H CYS A 15 7.388 -0.621 2.332 1.00 0.00 H new ATOM 0 HA CYS A 15 8.490 -0.677 5.006 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.262 -1.309 2.300 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.407 -0.147 2.939 1.00 0.00 H new ATOM 0 HG CYS A 15 11.454 -2.733 3.358 1.00 0.00 H new ATOM 260 N SER A 16 8.127 2.068 3.351 1.00 0.00 N ATOM 261 CA SER A 16 8.314 3.526 3.317 1.00 0.00 C ATOM 262 C SER A 16 8.878 4.059 4.633 1.00 0.00 C ATOM 263 O SER A 16 8.322 3.715 5.698 1.00 0.00 O ATOM 264 CB SER A 16 6.986 4.238 3.051 1.00 0.00 C ATOM 265 OG SER A 16 7.071 5.616 3.374 1.00 0.00 O ATOM 266 OXT SER A 16 9.873 4.814 4.589 1.00 0.00 O ATOM 0 H SER A 16 7.392 1.732 2.729 1.00 0.00 H new ATOM 0 HA SER A 16 9.022 3.727 2.513 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.712 4.124 2.002 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.196 3.772 3.639 1.00 0.00 H new ATOM 0 HG SER A 16 6.210 6.048 3.194 1.00 0.00 H new TER 272 SER A 16