USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=4 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+ -132:sc= 0.0748 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.069 K(o=-0.069,f=-2.1!) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot -21:sc= 0.138 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.158 -10.285 5.427 1.00 0.00 N ATOM 2 CA GLY A 1 -9.296 -9.294 4.725 1.00 0.00 C ATOM 3 C GLY A 1 -9.950 -7.931 4.614 1.00 0.00 C ATOM 4 O GLY A 1 -10.997 -7.687 5.215 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.599 -10.780 6.151 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.954 -9.793 5.880 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.523 -10.975 4.740 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.351 -9.197 5.259 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.062 -9.664 3.727 1.00 0.00 H new ATOM 10 N ARG A 2 -9.332 -7.041 3.843 1.00 0.00 N ATOM 11 CA ARG A 2 -9.860 -5.695 3.655 1.00 0.00 C ATOM 12 C ARG A 2 -9.006 -4.910 2.663 1.00 0.00 C ATOM 13 O ARG A 2 -9.529 -4.166 1.834 1.00 0.00 O ATOM 14 CB ARG A 2 -9.917 -4.955 4.992 1.00 0.00 C ATOM 15 CG ARG A 2 -10.725 -3.666 4.940 1.00 0.00 C ATOM 16 CD ARG A 2 -11.996 -3.767 5.769 1.00 0.00 C ATOM 17 NE ARG A 2 -11.784 -3.343 7.151 1.00 0.00 N ATOM 18 CZ ARG A 2 -11.553 -2.084 7.514 1.00 0.00 C ATOM 19 NH1 ARG A 2 -11.503 -1.122 6.600 1.00 0.00 N ATOM 20 NH2 ARG A 2 -11.371 -1.785 8.793 1.00 0.00 N ATOM 0 H ARG A 2 -8.465 -7.228 3.339 1.00 0.00 H new ATOM 0 HA ARG A 2 -10.869 -5.781 3.252 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -10.349 -5.615 5.745 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.901 -4.725 5.314 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.116 -2.839 5.306 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.982 -3.439 3.905 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -12.774 -3.152 5.316 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -12.356 -4.796 5.757 1.00 0.00 H new ATOM 0 HE ARG A 2 -11.815 -4.055 7.881 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -11.642 -1.347 5.615 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -11.326 -0.158 6.883 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -11.408 -2.520 9.499 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -11.194 -0.820 9.071 1.00 0.00 H new ATOM 34 N MET A 3 -7.692 -5.080 2.757 1.00 0.00 N ATOM 35 CA MET A 3 -6.766 -4.385 1.869 1.00 0.00 C ATOM 36 C MET A 3 -6.882 -2.888 2.028 1.00 0.00 C ATOM 37 O MET A 3 -7.855 -2.377 2.581 1.00 0.00 O ATOM 38 CB MET A 3 -7.008 -4.787 0.414 1.00 0.00 C ATOM 39 CG MET A 3 -6.222 -6.014 -0.018 1.00 0.00 C ATOM 40 SD MET A 3 -6.871 -7.539 0.691 1.00 0.00 S ATOM 41 CE MET A 3 -5.416 -8.175 1.519 1.00 0.00 C ATOM 0 H MET A 3 -7.244 -5.692 3.438 1.00 0.00 H new ATOM 0 HA MET A 3 -5.753 -4.679 2.146 1.00 0.00 H new ATOM 0 HB2 MET A 3 -8.071 -4.978 0.271 1.00 0.00 H new ATOM 0 HB3 MET A 3 -6.745 -3.951 -0.234 1.00 0.00 H new ATOM 0 HG2 MET A 3 -6.239 -6.087 -1.105 1.00 0.00 H new ATOM 0 HG3 MET A 3 -5.179 -5.895 0.277 1.00 0.00 H new ATOM 0 HE1 MET A 3 -5.659 -9.119 2.007 1.00 0.00 H new ATOM 0 HE2 MET A 3 -4.623 -8.337 0.789 1.00 0.00 H new ATOM 0 HE3 MET A 3 -5.079 -7.456 2.266 1.00 0.00 H new ATOM 51 N LEU A 4 -5.857 -2.193 1.567 1.00 0.00 N ATOM 52 CA LEU A 4 -5.811 -0.753 1.685 1.00 0.00 C ATOM 53 C LEU A 4 -4.867 -0.147 0.646 1.00 0.00 C ATOM 54 O LEU A 4 -4.286 -0.863 -0.170 1.00 0.00 O ATOM 55 CB LEU A 4 -5.358 -0.380 3.101 1.00 0.00 C ATOM 56 CG LEU A 4 -5.068 -1.551 4.050 1.00 0.00 C ATOM 57 CD1 LEU A 4 -3.958 -1.180 5.023 1.00 0.00 C ATOM 58 CD2 LEU A 4 -6.328 -1.954 4.803 1.00 0.00 C ATOM 0 H LEU A 4 -5.046 -2.607 1.107 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.807 -0.350 1.501 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.457 0.229 3.023 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.128 0.245 3.553 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.738 -2.404 3.457 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.763 -2.020 5.690 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.052 -0.940 4.467 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.263 -0.314 5.610 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.103 -2.786 5.471 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.689 -1.107 5.387 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.096 -2.258 4.091 1.00 0.00 H new ATOM 70 N PRO A 5 -4.695 1.187 0.671 1.00 0.00 N ATOM 71 CA PRO A 5 -3.823 1.898 -0.246 1.00 0.00 C ATOM 72 C PRO A 5 -2.434 2.117 0.344 1.00 0.00 C ATOM 73 O PRO A 5 -1.686 2.987 -0.102 1.00 0.00 O ATOM 74 CB PRO A 5 -4.552 3.227 -0.411 1.00 0.00 C ATOM 75 CG PRO A 5 -5.246 3.457 0.898 1.00 0.00 C ATOM 76 CD PRO A 5 -5.328 2.120 1.607 1.00 0.00 C ATOM 0 HA PRO A 5 -3.651 1.360 -1.178 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.854 4.034 -0.635 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.266 3.186 -1.234 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.697 4.179 1.502 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.243 3.868 0.737 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.806 2.142 2.564 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -6.361 1.840 1.814 1.00 0.00 H new ATOM 84 N GLN A 6 -2.097 1.316 1.354 1.00 0.00 N ATOM 85 CA GLN A 6 -0.799 1.412 2.014 1.00 0.00 C ATOM 86 C GLN A 6 0.315 0.853 1.133 1.00 0.00 C ATOM 87 O GLN A 6 1.482 0.853 1.525 1.00 0.00 O ATOM 88 CB GLN A 6 -0.829 0.664 3.348 1.00 0.00 C ATOM 89 CG GLN A 6 -1.383 1.489 4.497 1.00 0.00 C ATOM 90 CD GLN A 6 -1.061 0.889 5.852 1.00 0.00 C ATOM 91 OE1 GLN A 6 -1.234 -0.310 6.070 1.00 0.00 O ATOM 92 NE2 GLN A 6 -0.590 1.724 6.771 1.00 0.00 N ATOM 0 H GLN A 6 -2.708 0.592 1.733 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.594 2.467 2.194 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.431 -0.237 3.236 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.182 0.343 3.597 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.976 2.499 4.444 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.464 1.576 4.389 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -0.462 2.711 6.546 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -0.356 1.379 7.702 1.00 0.00 H new ATOM 101 N LEU A 7 -0.044 0.384 -0.060 1.00 0.00 N ATOM 102 CA LEU A 7 0.936 -0.163 -0.985 1.00 0.00 C ATOM 103 C LEU A 7 1.897 0.926 -1.434 1.00 0.00 C ATOM 104 O LEU A 7 3.006 0.644 -1.887 1.00 0.00 O ATOM 105 CB LEU A 7 0.238 -0.779 -2.198 1.00 0.00 C ATOM 106 CG LEU A 7 1.164 -1.498 -3.181 1.00 0.00 C ATOM 107 CD1 LEU A 7 0.498 -2.754 -3.723 1.00 0.00 C ATOM 108 CD2 LEU A 7 1.558 -0.568 -4.320 1.00 0.00 C ATOM 0 H LEU A 7 -1.004 0.373 -0.405 1.00 0.00 H new ATOM 0 HA LEU A 7 1.499 -0.943 -0.473 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.513 -1.486 -1.846 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.292 0.009 -2.732 1.00 0.00 H new ATOM 0 HG LEU A 7 2.068 -1.792 -2.648 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.172 -3.251 -4.420 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.267 -3.428 -2.898 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.423 -2.484 -4.239 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.217 -1.096 -5.010 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.663 -0.243 -4.850 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.077 0.302 -3.917 1.00 0.00 H new ATOM 120 N VAL A 8 1.465 2.177 -1.297 1.00 0.00 N ATOM 121 CA VAL A 8 2.288 3.305 -1.680 1.00 0.00 C ATOM 122 C VAL A 8 3.431 3.486 -0.690 1.00 0.00 C ATOM 123 O VAL A 8 4.606 3.405 -1.052 1.00 0.00 O ATOM 124 CB VAL A 8 1.469 4.608 -1.754 1.00 0.00 C ATOM 125 CG1 VAL A 8 2.315 5.741 -2.314 1.00 0.00 C ATOM 126 CG2 VAL A 8 0.216 4.404 -2.593 1.00 0.00 C ATOM 0 H VAL A 8 0.550 2.428 -0.923 1.00 0.00 H new ATOM 0 HA VAL A 8 2.688 3.093 -2.672 1.00 0.00 H new ATOM 0 HB VAL A 8 1.163 4.880 -0.744 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.719 6.653 -2.358 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.179 5.903 -1.669 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.655 5.480 -3.316 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.350 5.335 -2.634 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.499 4.106 -3.603 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.400 3.625 -2.144 1.00 0.00 H new ATOM 136 N CYS A 9 3.075 3.714 0.569 1.00 0.00 N ATOM 137 CA CYS A 9 4.069 3.887 1.619 1.00 0.00 C ATOM 138 C CYS A 9 4.882 2.612 1.801 1.00 0.00 C ATOM 139 O CYS A 9 5.962 2.643 2.383 1.00 0.00 O ATOM 140 CB CYS A 9 3.398 4.278 2.936 1.00 0.00 C ATOM 141 SG CYS A 9 3.271 6.063 3.199 1.00 0.00 S ATOM 0 H CYS A 9 2.108 3.783 0.886 1.00 0.00 H new ATOM 0 HA CYS A 9 4.743 4.690 1.321 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.398 3.845 2.964 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.959 3.839 3.761 1.00 0.00 H new ATOM 0 HG CYS A 9 2.688 6.293 4.338 1.00 0.00 H new ATOM 147 N ARG A 10 4.371 1.496 1.285 1.00 0.00 N ATOM 148 CA ARG A 10 5.081 0.226 1.378 1.00 0.00 C ATOM 149 C ARG A 10 6.273 0.254 0.452 1.00 0.00 C ATOM 150 O ARG A 10 7.366 -0.144 0.833 1.00 0.00 O ATOM 151 CB ARG A 10 4.157 -0.943 1.032 1.00 0.00 C ATOM 152 CG ARG A 10 4.839 -2.299 1.096 1.00 0.00 C ATOM 153 CD ARG A 10 3.831 -3.433 1.016 1.00 0.00 C ATOM 154 NE ARG A 10 4.358 -4.587 0.291 1.00 0.00 N ATOM 155 CZ ARG A 10 4.416 -4.665 -1.036 1.00 0.00 C ATOM 156 NH1 ARG A 10 3.982 -3.661 -1.787 1.00 0.00 N ATOM 157 NH2 ARG A 10 4.908 -5.753 -1.615 1.00 0.00 N ATOM 0 H ARG A 10 3.474 1.447 0.802 1.00 0.00 H new ATOM 0 HA ARG A 10 5.423 0.084 2.403 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.309 -0.940 1.717 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.757 -0.794 0.029 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.553 -2.387 0.277 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.406 -2.379 2.024 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.547 -3.737 2.024 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.926 -3.079 0.523 1.00 0.00 H new ATOM 0 HE ARG A 10 4.702 -5.379 0.834 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.601 -2.823 -1.348 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.029 -3.727 -2.804 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.241 -6.529 -1.043 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.953 -5.813 -2.632 1.00 0.00 H new ATOM 171 N LEU A 11 6.077 0.766 -0.753 1.00 0.00 N ATOM 172 CA LEU A 11 7.176 0.877 -1.689 1.00 0.00 C ATOM 173 C LEU A 11 8.247 1.771 -1.073 1.00 0.00 C ATOM 174 O LEU A 11 9.440 1.557 -1.266 1.00 0.00 O ATOM 175 CB LEU A 11 6.696 1.445 -3.033 1.00 0.00 C ATOM 176 CG LEU A 11 6.627 2.974 -3.122 1.00 0.00 C ATOM 177 CD1 LEU A 11 7.911 3.531 -3.717 1.00 0.00 C ATOM 178 CD2 LEU A 11 5.424 3.407 -3.946 1.00 0.00 C ATOM 0 H LEU A 11 5.180 1.106 -1.099 1.00 0.00 H new ATOM 0 HA LEU A 11 7.591 -0.111 -1.886 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.361 1.083 -3.818 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.705 1.042 -3.244 1.00 0.00 H new ATOM 0 HG LEU A 11 6.514 3.373 -2.114 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.845 4.618 -3.773 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.755 3.251 -3.087 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.054 3.124 -4.718 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.391 4.495 -3.998 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.506 2.998 -4.953 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.511 3.039 -3.478 1.00 0.00 H new ATOM 190 N VAL A 12 7.793 2.766 -0.311 1.00 0.00 N ATOM 191 CA VAL A 12 8.692 3.699 0.356 1.00 0.00 C ATOM 192 C VAL A 12 9.269 3.112 1.643 1.00 0.00 C ATOM 193 O VAL A 12 10.434 3.337 1.971 1.00 0.00 O ATOM 194 CB VAL A 12 7.980 5.025 0.685 1.00 0.00 C ATOM 195 CG1 VAL A 12 8.977 6.056 1.194 1.00 0.00 C ATOM 196 CG2 VAL A 12 7.237 5.549 -0.534 1.00 0.00 C ATOM 0 H VAL A 12 6.803 2.944 -0.142 1.00 0.00 H new ATOM 0 HA VAL A 12 9.508 3.890 -0.340 1.00 0.00 H new ATOM 0 HB VAL A 12 7.251 4.838 1.474 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.455 6.986 1.421 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.459 5.681 2.097 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.732 6.241 0.429 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.740 6.486 -0.282 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.944 5.720 -1.346 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.493 4.817 -0.849 1.00 0.00 H new ATOM 206 N LEU A 13 8.448 2.362 2.371 1.00 0.00 N ATOM 207 CA LEU A 13 8.875 1.746 3.622 1.00 0.00 C ATOM 208 C LEU A 13 9.724 0.514 3.346 1.00 0.00 C ATOM 209 O LEU A 13 10.857 0.408 3.814 1.00 0.00 O ATOM 210 CB LEU A 13 7.662 1.364 4.475 1.00 0.00 C ATOM 211 CG LEU A 13 7.933 1.255 5.977 1.00 0.00 C ATOM 212 CD1 LEU A 13 9.075 0.288 6.247 1.00 0.00 C ATOM 213 CD2 LEU A 13 8.242 2.624 6.563 1.00 0.00 C ATOM 0 H LEU A 13 7.480 2.166 2.115 1.00 0.00 H new ATOM 0 HA LEU A 13 9.475 2.471 4.171 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.878 2.104 4.316 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.275 0.408 4.121 1.00 0.00 H new ATOM 0 HG LEU A 13 7.036 0.868 6.460 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.252 0.225 7.321 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.815 -0.698 5.863 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.978 0.644 5.751 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.432 2.528 7.632 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.123 3.039 6.074 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.392 3.288 6.404 1.00 0.00 H new ATOM 225 N ARG A 14 9.172 -0.412 2.569 1.00 0.00 N ATOM 226 CA ARG A 14 9.886 -1.631 2.214 1.00 0.00 C ATOM 227 C ARG A 14 11.199 -1.273 1.536 1.00 0.00 C ATOM 228 O ARG A 14 12.211 -1.952 1.714 1.00 0.00 O ATOM 229 CB ARG A 14 9.033 -2.517 1.296 1.00 0.00 C ATOM 230 CG ARG A 14 8.975 -2.041 -0.149 1.00 0.00 C ATOM 231 CD ARG A 14 10.096 -2.638 -0.983 1.00 0.00 C ATOM 232 NE ARG A 14 10.577 -1.701 -1.994 1.00 0.00 N ATOM 233 CZ ARG A 14 11.431 -2.026 -2.963 1.00 0.00 C ATOM 234 NH1 ARG A 14 11.905 -3.263 -3.052 1.00 0.00 N ATOM 235 NH2 ARG A 14 11.814 -1.112 -3.843 1.00 0.00 N ATOM 0 H ARG A 14 8.234 -0.341 2.174 1.00 0.00 H new ATOM 0 HA ARG A 14 10.093 -2.194 3.124 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.430 -3.532 1.317 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.019 -2.563 1.693 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.013 -2.314 -0.584 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.040 -0.953 -0.177 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.921 -2.925 -0.331 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.743 -3.548 -1.469 1.00 0.00 H new ATOM 0 HE ARG A 14 10.239 -0.740 -1.956 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.615 -3.970 -2.376 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.559 -3.506 -3.796 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.455 -0.160 -3.778 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.468 -1.361 -4.585 1.00 0.00 H new ATOM 249 N CYS A 15 11.176 -0.189 0.766 1.00 0.00 N ATOM 250 CA CYS A 15 12.380 0.267 0.075 1.00 0.00 C ATOM 251 C CYS A 15 13.340 0.928 1.060 1.00 0.00 C ATOM 252 O CYS A 15 14.552 0.945 0.845 1.00 0.00 O ATOM 253 CB CYS A 15 12.032 1.250 -1.045 1.00 0.00 C ATOM 254 SG CYS A 15 13.469 1.924 -1.914 1.00 0.00 S ATOM 0 H CYS A 15 10.348 0.385 0.605 1.00 0.00 H new ATOM 0 HA CYS A 15 12.862 -0.605 -0.366 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.388 0.748 -1.767 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.457 2.074 -0.624 1.00 0.00 H new ATOM 0 HG CYS A 15 14.523 1.815 -1.160 1.00 0.00 H new ATOM 260 N SER A 16 12.787 1.472 2.139 1.00 0.00 N ATOM 261 CA SER A 16 13.589 2.138 3.158 1.00 0.00 C ATOM 262 C SER A 16 14.639 1.191 3.732 1.00 0.00 C ATOM 263 O SER A 16 14.249 0.217 4.410 1.00 0.00 O ATOM 264 CB SER A 16 12.689 2.666 4.277 1.00 0.00 C ATOM 265 OG SER A 16 12.899 4.051 4.490 1.00 0.00 O ATOM 266 OXT SER A 16 15.843 1.431 3.499 1.00 0.00 O ATOM 0 H SER A 16 11.785 1.464 2.330 1.00 0.00 H new ATOM 0 HA SER A 16 14.105 2.977 2.690 1.00 0.00 H new ATOM 0 HB2 SER A 16 11.644 2.488 4.022 1.00 0.00 H new ATOM 0 HB3 SER A 16 12.890 2.119 5.198 1.00 0.00 H new ATOM 0 HG SER A 16 12.311 4.364 5.209 1.00 0.00 H new TER 272 SER A 16