USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 182 hydrogens (9 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 24 SME H2 : A 24 SME N : A 23 PHE C :(H bumps) USER MOD NoAdj-H: A 24 SME H : A 24 SME N : A 23 PHE C :(H bumps) USER MOD Single : A 1 PHE N :NH3+ -139:sc= 0.917 (180deg=0.0162) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SME CE :methyl -162:sc= -0.113 (180deg=-0.513) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0151 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.881 -0.626 -0.686 1.00 1.91 N ATOM 2 CA PHE A 1 -8.838 0.689 0.005 1.00 1.58 C ATOM 3 C PHE A 1 -7.575 1.459 -0.365 1.00 1.22 C ATOM 4 O PHE A 1 -6.666 0.919 -0.993 1.00 1.22 O ATOM 5 CB PHE A 1 -8.903 0.489 1.520 1.00 1.51 C ATOM 6 CG PHE A 1 -7.865 -0.461 2.043 1.00 1.21 C ATOM 7 CD1 PHE A 1 -6.608 -0.005 2.406 1.00 0.98 C ATOM 8 CD2 PHE A 1 -8.148 -1.811 2.172 1.00 1.63 C ATOM 9 CE1 PHE A 1 -5.652 -0.879 2.887 1.00 1.21 C ATOM 10 CE2 PHE A 1 -7.195 -2.689 2.654 1.00 1.89 C ATOM 11 CZ PHE A 1 -5.946 -2.222 3.011 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.849 -0.812 -1.018 1.00 1.91 H new ATOM 0 H2 PHE A 1 -8.233 -0.612 -1.499 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.592 -1.375 -0.025 1.00 1.91 H new ATOM 0 HA PHE A 1 -9.701 1.271 -0.318 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -8.781 1.454 2.012 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -9.892 0.117 1.787 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -6.373 1.045 2.312 1.00 0.98 H new ATOM 0 HD2 PHE A 1 -9.123 -2.181 1.893 1.00 1.63 H new ATOM 0 HE1 PHE A 1 -4.675 -0.512 3.166 1.00 1.21 H new ATOM 0 HE2 PHE A 1 -7.427 -3.739 2.751 1.00 1.89 H new ATOM 0 HZ PHE A 1 -5.200 -2.906 3.387 1.00 1.67 H new ATOM 23 N PHE A 2 -7.529 2.727 0.033 1.00 1.12 N ATOM 24 CA PHE A 2 -6.382 3.583 -0.257 1.00 0.89 C ATOM 25 C PHE A 2 -5.297 3.432 0.804 1.00 0.68 C ATOM 26 O PHE A 2 -5.591 3.243 1.985 1.00 0.76 O ATOM 27 CB PHE A 2 -6.826 5.043 -0.340 1.00 1.09 C ATOM 28 CG PHE A 2 -7.539 5.524 0.893 1.00 1.83 C ATOM 29 CD1 PHE A 2 -6.827 6.034 1.965 1.00 2.03 C ATOM 30 CD2 PHE A 2 -8.921 5.465 0.976 1.00 2.76 C ATOM 31 CE1 PHE A 2 -7.480 6.477 3.100 1.00 2.97 C ATOM 32 CE2 PHE A 2 -9.579 5.906 2.109 1.00 3.82 C ATOM 33 CZ PHE A 2 -8.858 6.413 3.172 1.00 3.88 C ATOM 0 H PHE A 2 -8.274 3.185 0.558 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.966 3.275 -1.216 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -5.952 5.671 -0.513 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -7.483 5.166 -1.201 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -5.749 6.086 1.914 1.00 2.03 H new ATOM 0 HD2 PHE A 2 -9.490 5.070 0.147 1.00 2.76 H new ATOM 0 HE1 PHE A 2 -6.913 6.873 3.930 1.00 2.97 H new ATOM 0 HE2 PHE A 2 -10.656 5.854 2.163 1.00 3.82 H new ATOM 0 HZ PHE A 2 -9.370 6.759 4.058 1.00 3.88 H new ATOM 43 N CYS A 3 -4.042 3.521 0.374 1.00 0.57 N ATOM 44 CA CYS A 3 -2.910 3.401 1.286 1.00 0.57 C ATOM 45 C CYS A 3 -2.336 4.775 1.625 1.00 0.61 C ATOM 46 O CYS A 3 -2.347 5.682 0.793 1.00 0.99 O ATOM 47 CB CYS A 3 -1.823 2.520 0.671 1.00 0.93 C ATOM 48 SG CYS A 3 -1.153 3.153 -0.901 1.00 1.70 S ATOM 0 H CYS A 3 -3.784 3.676 -0.600 1.00 0.57 H new ATOM 0 HA CYS A 3 -3.265 2.938 2.206 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -1.007 2.416 1.386 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -2.230 1.522 0.505 1.00 0.93 H new ATOM 53 N PRO A 4 -1.823 4.945 2.857 1.00 0.70 N ATOM 54 CA PRO A 4 -1.251 6.209 3.307 1.00 1.04 C ATOM 55 C PRO A 4 0.236 6.335 2.981 1.00 1.10 C ATOM 56 O PRO A 4 0.790 7.434 3.002 1.00 1.34 O ATOM 57 CB PRO A 4 -1.465 6.145 4.816 1.00 1.45 C ATOM 58 CG PRO A 4 -1.367 4.693 5.154 1.00 1.44 C ATOM 59 CD PRO A 4 -1.764 3.919 3.916 1.00 0.96 C ATOM 0 HA PRO A 4 -1.710 7.069 2.820 1.00 1.04 H new ATOM 0 HB2 PRO A 4 -0.712 6.727 5.347 1.00 1.45 H new ATOM 0 HB3 PRO A 4 -2.437 6.551 5.095 1.00 1.45 H new ATOM 0 HG2 PRO A 4 -0.353 4.436 5.460 1.00 1.44 H new ATOM 0 HG3 PRO A 4 -2.023 4.447 5.989 1.00 1.44 H new ATOM 0 HD2 PRO A 4 -1.036 3.143 3.680 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -2.726 3.424 4.046 1.00 0.96 H new ATOM 67 N PHE A 5 0.877 5.209 2.682 1.00 1.14 N ATOM 68 CA PHE A 5 2.298 5.209 2.354 1.00 1.43 C ATOM 69 C PHE A 5 2.617 4.139 1.313 1.00 1.59 C ATOM 70 O PHE A 5 2.983 4.451 0.179 1.00 1.55 O ATOM 71 CB PHE A 5 3.134 4.973 3.614 1.00 1.70 C ATOM 72 CG PHE A 5 2.683 5.788 4.793 1.00 1.84 C ATOM 73 CD1 PHE A 5 2.954 7.145 4.861 1.00 2.16 C ATOM 74 CD2 PHE A 5 1.985 5.194 5.833 1.00 1.96 C ATOM 75 CE1 PHE A 5 2.538 7.895 5.945 1.00 2.54 C ATOM 76 CE2 PHE A 5 1.567 5.938 6.919 1.00 2.35 C ATOM 77 CZ PHE A 5 1.843 7.290 6.975 1.00 2.60 C ATOM 0 H PHE A 5 0.437 4.289 2.660 1.00 1.14 H new ATOM 0 HA PHE A 5 2.548 6.184 1.936 1.00 1.43 H new ATOM 0 HB2 PHE A 5 3.092 3.916 3.876 1.00 1.70 H new ATOM 0 HB3 PHE A 5 4.176 5.207 3.398 1.00 1.70 H new ATOM 0 HD1 PHE A 5 3.496 7.622 4.058 1.00 2.16 H new ATOM 0 HD2 PHE A 5 1.766 4.137 5.794 1.00 1.96 H new ATOM 0 HE1 PHE A 5 2.756 8.952 5.987 1.00 2.54 H new ATOM 0 HE2 PHE A 5 1.025 5.463 7.723 1.00 2.35 H new ATOM 0 HZ PHE A 5 1.516 7.874 7.823 1.00 2.60 H new ATOM 87 N GLY A 6 2.476 2.878 1.707 1.00 2.04 N ATOM 88 CA GLY A 6 2.753 1.780 0.799 1.00 2.45 C ATOM 89 C GLY A 6 1.965 0.532 1.143 1.00 2.10 C ATOM 90 O GLY A 6 0.735 0.544 1.132 1.00 1.85 O ATOM 0 H GLY A 6 2.175 2.596 2.640 1.00 2.04 H new ATOM 0 HA2 GLY A 6 2.516 2.086 -0.220 1.00 2.45 H new ATOM 0 HA3 GLY A 6 3.819 1.552 0.824 1.00 2.45 H new ATOM 94 N CYS A 7 2.676 -0.548 1.457 1.00 2.17 N ATOM 95 CA CYS A 7 2.035 -1.811 1.808 1.00 1.90 C ATOM 96 C CYS A 7 1.530 -1.795 3.255 1.00 1.77 C ATOM 97 O CYS A 7 0.964 -2.778 3.731 1.00 1.94 O ATOM 98 CB CYS A 7 3.017 -2.969 1.604 1.00 2.12 C ATOM 99 SG CYS A 7 2.328 -4.620 1.957 1.00 2.20 S ATOM 0 H CYS A 7 3.696 -0.573 1.475 1.00 2.17 H new ATOM 0 HA CYS A 7 1.174 -1.949 1.154 1.00 1.90 H new ATOM 0 HB2 CYS A 7 3.371 -2.950 0.573 1.00 2.12 H new ATOM 0 HB3 CYS A 7 3.886 -2.808 2.242 1.00 2.12 H new ATOM 104 N ALA A 8 1.734 -0.674 3.948 1.00 2.01 N ATOM 105 CA ALA A 8 1.295 -0.538 5.333 1.00 2.15 C ATOM 106 C ALA A 8 -0.191 -0.856 5.477 1.00 1.86 C ATOM 107 O ALA A 8 -1.036 -0.212 4.857 1.00 2.17 O ATOM 108 CB ALA A 8 1.582 0.867 5.840 1.00 2.55 C ATOM 0 H ALA A 8 2.200 0.151 3.571 1.00 2.01 H new ATOM 0 HA ALA A 8 1.853 -1.256 5.934 1.00 2.15 H new ATOM 0 HB1 ALA A 8 1.250 0.955 6.874 1.00 2.55 H new ATOM 0 HB2 ALA A 8 2.653 1.062 5.785 1.00 2.55 H new ATOM 0 HB3 ALA A 8 1.049 1.592 5.225 1.00 2.55 H new ATOM 114 N LEU A 9 -0.501 -1.851 6.302 1.00 1.84 N ATOM 115 CA LEU A 9 -1.883 -2.258 6.525 1.00 1.78 C ATOM 116 C LEU A 9 -2.574 -2.597 5.206 1.00 1.36 C ATOM 117 O LEU A 9 -3.799 -2.537 5.103 1.00 1.51 O ATOM 118 CB LEU A 9 -2.652 -1.151 7.248 1.00 2.26 C ATOM 119 CG LEU A 9 -2.097 -0.771 8.622 1.00 2.99 C ATOM 120 CD1 LEU A 9 -2.959 0.303 9.267 1.00 3.77 C ATOM 121 CD2 LEU A 9 -2.009 -1.997 9.518 1.00 3.11 C ATOM 0 H LEU A 9 0.187 -2.390 6.827 1.00 1.84 H new ATOM 0 HA LEU A 9 -1.875 -3.152 7.148 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -2.659 -0.262 6.617 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -3.689 -1.467 7.366 1.00 2.26 H new ATOM 0 HG LEU A 9 -1.092 -0.370 8.489 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -2.549 0.561 10.244 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -2.971 1.190 8.633 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -3.976 -0.070 9.387 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -1.612 -1.709 10.491 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -3.002 -2.428 9.644 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -1.349 -2.735 9.061 1.00 3.11 H new ATOM 133 N VAL A 10 -1.780 -2.955 4.199 1.00 1.09 N ATOM 134 CA VAL A 10 -2.319 -3.302 2.891 1.00 0.95 C ATOM 135 C VAL A 10 -2.331 -4.815 2.687 1.00 0.86 C ATOM 136 O VAL A 10 -3.390 -5.442 2.708 1.00 1.06 O ATOM 137 CB VAL A 10 -1.515 -2.638 1.754 1.00 1.26 C ATOM 138 CG1 VAL A 10 -2.123 -2.965 0.399 1.00 1.65 C ATOM 139 CG2 VAL A 10 -1.445 -1.134 1.964 1.00 1.63 C ATOM 0 H VAL A 10 -0.764 -3.012 4.266 1.00 1.09 H new ATOM 0 HA VAL A 10 -3.343 -2.928 2.859 1.00 0.95 H new ATOM 0 HB VAL A 10 -0.501 -3.037 1.772 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -1.539 -2.486 -0.387 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -2.117 -4.045 0.249 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -3.149 -2.599 0.363 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -0.875 -0.680 1.154 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -2.454 -0.721 1.974 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -0.957 -0.922 2.915 1.00 1.63 H new ATOM 149 N ASP A 11 -1.152 -5.398 2.490 1.00 0.96 N ATOM 150 CA ASP A 11 -1.043 -6.838 2.287 1.00 1.15 C ATOM 151 C ASP A 11 0.285 -7.374 2.796 1.00 1.38 C ATOM 152 O ASP A 11 0.816 -8.348 2.262 1.00 1.99 O ATOM 153 CB ASP A 11 -1.205 -7.186 0.806 1.00 1.49 C ATOM 154 CG ASP A 11 -2.604 -6.906 0.292 1.00 2.11 C ATOM 155 OD1 ASP A 11 -3.543 -7.614 0.712 1.00 2.90 O ATOM 156 OD2 ASP A 11 -2.760 -5.981 -0.531 1.00 2.07 O ATOM 0 H ASP A 11 -0.263 -4.898 2.467 1.00 0.96 H new ATOM 0 HA ASP A 11 -1.844 -7.309 2.858 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -0.485 -6.613 0.221 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -0.971 -8.240 0.656 1.00 1.49 H new ATOM 161 N CYS A 12 0.810 -6.744 3.839 1.00 1.17 N ATOM 162 CA CYS A 12 2.083 -7.159 4.422 1.00 1.51 C ATOM 163 C CYS A 12 2.513 -6.217 5.544 1.00 1.88 C ATOM 164 O CYS A 12 3.055 -6.649 6.562 1.00 2.20 O ATOM 165 CB CYS A 12 3.179 -7.206 3.347 1.00 1.32 C ATOM 166 SG CYS A 12 3.861 -5.577 2.883 1.00 1.76 S ATOM 0 H CYS A 12 0.376 -5.944 4.300 1.00 1.17 H new ATOM 0 HA CYS A 12 1.942 -8.156 4.839 1.00 1.51 H new ATOM 0 HB2 CYS A 12 3.993 -7.837 3.704 1.00 1.32 H new ATOM 0 HB3 CYS A 12 2.774 -7.683 2.455 1.00 1.32 H new ATOM 171 N GLY A 13 2.267 -4.928 5.346 1.00 2.07 N ATOM 172 CA GLY A 13 2.653 -3.935 6.327 1.00 2.67 C ATOM 173 C GLY A 13 3.701 -2.986 5.778 1.00 2.12 C ATOM 174 O GLY A 13 4.192 -3.185 4.667 1.00 1.94 O ATOM 0 H GLY A 13 1.804 -4.552 4.518 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.775 -3.368 6.637 1.00 2.67 H new ATOM 0 HA3 GLY A 13 3.042 -4.432 7.216 1.00 2.67 H new ATOM 178 N PRO A 14 4.068 -1.937 6.531 1.00 2.13 N ATOM 179 CA PRO A 14 5.071 -0.967 6.087 1.00 2.09 C ATOM 180 C PRO A 14 6.483 -1.546 6.116 1.00 2.16 C ATOM 181 O PRO A 14 7.336 -1.093 6.880 1.00 2.62 O ATOM 182 CB PRO A 14 4.932 0.169 7.102 1.00 2.47 C ATOM 183 CG PRO A 14 4.424 -0.491 8.336 1.00 2.68 C ATOM 184 CD PRO A 14 3.537 -1.615 7.870 1.00 2.57 C ATOM 0 HA PRO A 14 4.915 -0.654 5.055 1.00 2.09 H new ATOM 0 HB2 PRO A 14 5.888 0.661 7.280 1.00 2.47 H new ATOM 0 HB3 PRO A 14 4.241 0.934 6.748 1.00 2.47 H new ATOM 0 HG2 PRO A 14 5.247 -0.869 8.943 1.00 2.68 H new ATOM 0 HG3 PRO A 14 3.868 0.214 8.955 1.00 2.68 H new ATOM 0 HD2 PRO A 14 3.590 -2.473 8.540 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.492 -1.310 7.825 1.00 2.57 H new ATOM 192 N ASN A 15 6.726 -2.550 5.276 1.00 1.89 N ATOM 193 CA ASN A 15 8.035 -3.192 5.214 1.00 2.09 C ATOM 194 C ASN A 15 8.370 -3.646 3.794 1.00 1.59 C ATOM 195 O ASN A 15 9.444 -3.343 3.275 1.00 1.59 O ATOM 196 CB ASN A 15 8.082 -4.388 6.167 1.00 2.59 C ATOM 197 CG ASN A 15 9.444 -5.056 6.192 1.00 2.94 C ATOM 198 OD1 ASN A 15 9.712 -5.972 5.415 1.00 3.03 O ATOM 199 ND2 ASN A 15 10.310 -4.600 7.088 1.00 3.74 N ATOM 0 H ASN A 15 6.035 -2.935 4.631 1.00 1.89 H new ATOM 0 HA ASN A 15 8.780 -2.457 5.518 1.00 2.09 H new ATOM 0 HB2 ASN A 15 7.824 -4.057 7.173 1.00 2.59 H new ATOM 0 HB3 ASN A 15 7.329 -5.117 5.868 1.00 2.59 H new ATOM 0 HD21 ASN A 15 11.241 -5.011 7.152 1.00 3.74 H new ATOM 0 HD22 ASN A 15 10.044 -3.838 7.712 1.00 3.74 H new ATOM 206 N ARG A 16 7.448 -4.374 3.169 1.00 1.32 N ATOM 207 CA ARG A 16 7.660 -4.871 1.813 1.00 0.97 C ATOM 208 C ARG A 16 7.049 -3.922 0.787 1.00 1.13 C ATOM 209 O ARG A 16 6.067 -3.237 1.071 1.00 1.54 O ATOM 210 CB ARG A 16 7.055 -6.267 1.654 1.00 0.97 C ATOM 211 CG ARG A 16 7.362 -7.201 2.814 1.00 1.66 C ATOM 212 CD ARG A 16 6.716 -8.563 2.621 1.00 1.96 C ATOM 213 NE ARG A 16 6.993 -9.463 3.738 1.00 2.70 N ATOM 214 CZ ARG A 16 6.495 -10.693 3.840 1.00 3.42 C ATOM 215 NH1 ARG A 16 5.695 -11.173 2.897 1.00 3.70 N ATOM 216 NH2 ARG A 16 6.798 -11.446 4.889 1.00 4.27 N ATOM 0 H ARG A 16 6.550 -4.632 3.578 1.00 1.32 H new ATOM 0 HA ARG A 16 8.735 -4.928 1.639 1.00 0.97 H new ATOM 0 HB2 ARG A 16 5.974 -6.175 1.549 1.00 0.97 H new ATOM 0 HB3 ARG A 16 7.428 -6.712 0.732 1.00 0.97 H new ATOM 0 HG2 ARG A 16 8.441 -7.320 2.911 1.00 1.66 H new ATOM 0 HG3 ARG A 16 7.006 -6.757 3.744 1.00 1.66 H new ATOM 0 HD2 ARG A 16 5.638 -8.441 2.512 1.00 1.96 H new ATOM 0 HD3 ARG A 16 7.081 -9.010 1.696 1.00 1.96 H new ATOM 0 HE ARG A 16 7.604 -9.129 4.483 1.00 2.70 H new ATOM 0 HH11 ARG A 16 5.458 -10.599 2.088 1.00 3.70 H new ATOM 0 HH12 ARG A 16 5.317 -12.116 2.981 1.00 3.70 H new ATOM 0 HH21 ARG A 16 7.413 -11.082 5.617 1.00 4.27 H new ATOM 0 HH22 ARG A 16 6.416 -12.389 4.967 1.00 4.27 H new ATOM 230 N PRO A 17 7.628 -3.872 -0.425 1.00 1.34 N ATOM 231 CA PRO A 17 7.138 -3.000 -1.492 1.00 1.75 C ATOM 232 C PRO A 17 5.846 -3.516 -2.117 1.00 1.40 C ATOM 233 O PRO A 17 5.608 -4.723 -2.170 1.00 1.74 O ATOM 234 CB PRO A 17 8.275 -3.023 -2.513 1.00 2.56 C ATOM 235 CG PRO A 17 8.934 -4.345 -2.311 1.00 2.62 C ATOM 236 CD PRO A 17 8.805 -4.657 -0.845 1.00 1.72 C ATOM 0 HA PRO A 17 6.894 -2.003 -1.126 1.00 1.75 H new ATOM 0 HB2 PRO A 17 7.897 -2.920 -3.530 1.00 2.56 H new ATOM 0 HB3 PRO A 17 8.973 -2.202 -2.348 1.00 2.56 H new ATOM 0 HG2 PRO A 17 8.456 -5.115 -2.917 1.00 2.62 H new ATOM 0 HG3 PRO A 17 9.981 -4.308 -2.611 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.658 -5.723 -0.674 1.00 1.72 H new ATOM 0 HD3 PRO A 17 9.699 -4.366 -0.293 1.00 1.72 H new ATOM 244 N CYS A 18 5.019 -2.591 -2.591 1.00 1.44 N ATOM 245 CA CYS A 18 3.746 -2.943 -3.211 1.00 1.36 C ATOM 246 C CYS A 18 3.631 -2.315 -4.597 1.00 1.33 C ATOM 247 O CYS A 18 4.487 -1.530 -5.005 1.00 2.27 O ATOM 248 CB CYS A 18 2.588 -2.475 -2.330 1.00 2.19 C ATOM 249 SG CYS A 18 1.161 -3.603 -2.327 1.00 2.85 S ATOM 0 H CYS A 18 5.208 -1.589 -2.558 1.00 1.44 H new ATOM 0 HA CYS A 18 3.701 -4.027 -3.316 1.00 1.36 H new ATOM 0 HB2 CYS A 18 2.947 -2.357 -1.308 1.00 2.19 H new ATOM 0 HB3 CYS A 18 2.261 -1.492 -2.669 1.00 2.19 H new ATOM 254 N ARG A 19 2.572 -2.667 -5.315 1.00 0.99 N ATOM 255 CA ARG A 19 2.348 -2.133 -6.654 1.00 1.62 C ATOM 256 C ARG A 19 1.247 -1.080 -6.638 1.00 1.24 C ATOM 257 O ARG A 19 0.063 -1.402 -6.738 1.00 1.80 O ATOM 258 CB ARG A 19 1.987 -3.257 -7.628 1.00 2.73 C ATOM 259 CG ARG A 19 3.194 -4.002 -8.176 1.00 3.50 C ATOM 260 CD ARG A 19 3.926 -4.769 -7.086 1.00 4.02 C ATOM 261 NE ARG A 19 3.134 -5.886 -6.578 1.00 4.81 N ATOM 262 CZ ARG A 19 3.629 -6.861 -5.817 1.00 5.57 C ATOM 263 NH1 ARG A 19 4.910 -6.855 -5.468 1.00 5.63 N ATOM 264 NH2 ARG A 19 2.840 -7.843 -5.407 1.00 6.47 N ATOM 0 H ARG A 19 1.856 -3.318 -4.994 1.00 0.99 H new ATOM 0 HA ARG A 19 3.272 -1.663 -6.989 1.00 1.62 H new ATOM 0 HB2 ARG A 19 1.332 -3.967 -7.123 1.00 2.73 H new ATOM 0 HB3 ARG A 19 1.422 -2.837 -8.460 1.00 2.73 H new ATOM 0 HG2 ARG A 19 2.872 -4.694 -8.954 1.00 3.50 H new ATOM 0 HG3 ARG A 19 3.877 -3.293 -8.643 1.00 3.50 H new ATOM 0 HD2 ARG A 19 4.871 -5.144 -7.479 1.00 4.02 H new ATOM 0 HD3 ARG A 19 4.167 -4.093 -6.266 1.00 4.02 H new ATOM 0 HE ARG A 19 2.144 -5.922 -6.820 1.00 4.81 H new ATOM 0 HH11 ARG A 19 5.521 -6.101 -5.783 1.00 5.63 H new ATOM 0 HH12 ARG A 19 5.283 -7.604 -4.885 1.00 5.63 H new ATOM 0 HH21 ARG A 19 1.856 -7.852 -5.674 1.00 6.47 H new ATOM 0 HH22 ARG A 19 3.217 -8.591 -4.824 1.00 6.47 H new ATOM 278 N ASP A 20 1.647 0.182 -6.511 1.00 0.93 N ATOM 279 CA ASP A 20 0.695 1.286 -6.474 1.00 1.08 C ATOM 280 C ASP A 20 0.926 2.251 -7.633 1.00 0.84 C ATOM 281 O ASP A 20 2.064 2.569 -7.974 1.00 1.04 O ATOM 282 CB ASP A 20 0.810 2.036 -5.146 1.00 2.00 C ATOM 283 CG ASP A 20 2.176 2.666 -4.952 1.00 2.82 C ATOM 284 OD1 ASP A 20 2.359 3.828 -5.369 1.00 3.19 O ATOM 285 OD2 ASP A 20 3.063 1.997 -4.381 1.00 3.46 O ATOM 0 H ASP A 20 2.624 0.465 -6.432 1.00 0.93 H new ATOM 0 HA ASP A 20 -0.308 0.869 -6.569 1.00 1.08 H new ATOM 0 HB2 ASP A 20 0.046 2.812 -5.103 1.00 2.00 H new ATOM 0 HB3 ASP A 20 0.611 1.347 -4.325 1.00 2.00 H new ATOM 290 N THR A 21 -0.166 2.710 -8.234 1.00 0.99 N ATOM 291 CA THR A 21 -0.091 3.646 -9.349 1.00 1.20 C ATOM 292 C THR A 21 -0.103 5.087 -8.846 1.00 1.03 C ATOM 293 O THR A 21 0.403 5.992 -9.509 1.00 1.48 O ATOM 294 CB THR A 21 -1.258 3.444 -10.333 1.00 1.78 C ATOM 295 OG1 THR A 21 -1.293 2.082 -10.778 1.00 2.48 O ATOM 296 CG2 THR A 21 -1.122 4.368 -11.535 1.00 2.19 C ATOM 0 H THR A 21 -1.115 2.448 -7.967 1.00 0.99 H new ATOM 0 HA THR A 21 0.846 3.450 -9.871 1.00 1.20 H new ATOM 0 HB THR A 21 -2.186 3.683 -9.813 1.00 1.78 H new ATOM 0 HG1 THR A 21 -2.039 1.961 -11.402 1.00 2.48 H new ATOM 0 HG21 THR A 21 -1.958 4.206 -12.215 1.00 2.19 H new ATOM 0 HG22 THR A 21 -1.123 5.405 -11.199 1.00 2.19 H new ATOM 0 HG23 THR A 21 -0.187 4.156 -12.053 1.00 2.19 H new ATOM 304 N GLY A 22 -0.690 5.291 -7.669 1.00 0.81 N ATOM 305 CA GLY A 22 -0.756 6.619 -7.088 1.00 0.92 C ATOM 306 C GLY A 22 -0.504 6.600 -5.593 1.00 0.88 C ATOM 307 O GLY A 22 -0.096 5.578 -5.042 1.00 1.14 O ATOM 0 H GLY A 22 -1.122 4.557 -7.107 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -0.021 7.263 -7.571 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -1.737 7.052 -7.285 1.00 0.92 H new ATOM 311 N PHE A 23 -0.745 7.729 -4.935 1.00 1.07 N ATOM 312 CA PHE A 23 -0.538 7.828 -3.487 1.00 1.36 C ATOM 313 C PHE A 23 -1.807 7.458 -2.725 1.00 1.25 C ATOM 314 O PHE A 23 -2.200 8.145 -1.782 1.00 1.95 O ATOM 315 CB PHE A 23 -0.089 9.241 -3.108 1.00 1.93 C ATOM 316 CG PHE A 23 -0.653 10.289 -4.016 1.00 2.13 C ATOM 317 CD1 PHE A 23 -1.915 10.812 -3.794 1.00 2.69 C ATOM 318 CD2 PHE A 23 0.068 10.723 -5.114 1.00 2.21 C ATOM 319 CE1 PHE A 23 -2.445 11.753 -4.651 1.00 3.30 C ATOM 320 CE2 PHE A 23 -0.459 11.658 -5.978 1.00 2.67 C ATOM 321 CZ PHE A 23 -1.716 12.174 -5.745 1.00 3.20 C ATOM 0 H PHE A 23 -1.082 8.586 -5.374 1.00 1.07 H new ATOM 0 HA PHE A 23 0.245 7.122 -3.210 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -0.394 9.452 -2.083 1.00 1.93 H new ATOM 0 HB3 PHE A 23 1.000 9.291 -3.134 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -2.490 10.480 -2.942 1.00 2.69 H new ATOM 0 HD2 PHE A 23 1.055 10.324 -5.296 1.00 2.21 H new ATOM 0 HE1 PHE A 23 -3.428 12.160 -4.467 1.00 3.30 H new ATOM 0 HE2 PHE A 23 0.111 11.986 -6.835 1.00 2.67 H new ATOM 0 HZ PHE A 23 -2.131 12.909 -6.419 1.00 3.20 H new HETATM 331 N SME A 24 -2.443 6.365 -3.138 1.00 0.96 N HETATM 332 CA SME A 24 -3.672 5.900 -2.497 1.00 1.11 C HETATM 333 CB SME A 24 -4.713 7.021 -2.469 1.00 1.40 C HETATM 334 CG SME A 24 -4.953 7.662 -3.827 1.00 2.37 C HETATM 335 S SME A 24 -6.175 8.988 -3.765 1.00 2.88 S HETATM 336 OE SME A 24 -5.712 10.040 -2.925 1.00 3.85 O HETATM 337 CE SME A 24 -7.626 8.181 -3.103 1.00 3.50 C HETATM 338 C SME A 24 -4.245 4.685 -3.221 1.00 0.98 C HETATM 339 O SME A 24 -5.462 4.506 -3.280 1.00 1.11 O HETATM 0 HG3 SME A 24 -4.012 8.058 -4.209 1.00 2.37 H new HETATM 0 HG2 SME A 24 -5.286 6.899 -4.531 1.00 2.37 H new HETATM 0 HE3 SME A 24 -8.507 8.787 -3.314 1.00 3.50 H new HETATM 0 HE2 SME A 24 -7.740 7.201 -3.566 1.00 3.50 H new HETATM 0 HE1 SME A 24 -7.517 8.063 -2.025 1.00 3.50 H new HETATM 0 HB3 SME A 24 -5.655 6.622 -2.093 1.00 1.40 H new HETATM 0 HB2 SME A 24 -4.389 7.789 -1.766 1.00 1.40 H new HETATM 0 HA SME A 24 -3.426 5.609 -1.476 1.00 1.11 H new ATOM 349 N SER A 25 -3.367 3.852 -3.772 1.00 0.83 N ATOM 350 CA SER A 25 -3.795 2.663 -4.498 1.00 0.83 C ATOM 351 C SER A 25 -2.743 1.564 -4.402 1.00 0.74 C ATOM 352 O SER A 25 -2.166 1.154 -5.408 1.00 1.06 O ATOM 353 CB SER A 25 -4.067 3.006 -5.964 1.00 0.96 C ATOM 354 OG SER A 25 -5.089 3.981 -6.081 1.00 1.72 O ATOM 0 H SER A 25 -2.356 3.979 -3.729 1.00 0.83 H new ATOM 0 HA SER A 25 -4.716 2.298 -4.044 1.00 0.83 H new ATOM 0 HB2 SER A 25 -3.153 3.376 -6.429 1.00 0.96 H new ATOM 0 HB3 SER A 25 -4.357 2.104 -6.503 1.00 0.96 H new ATOM 0 HG SER A 25 -5.242 4.183 -7.028 1.00 1.72 H new ATOM 360 N CYS A 26 -2.498 1.089 -3.188 1.00 0.57 N ATOM 361 CA CYS A 26 -1.508 0.043 -2.971 1.00 0.56 C ATOM 362 C CYS A 26 -2.136 -1.341 -3.076 1.00 0.52 C ATOM 363 O CYS A 26 -2.998 -1.711 -2.278 1.00 0.76 O ATOM 364 CB CYS A 26 -0.844 0.219 -1.606 1.00 0.82 C ATOM 365 SG CYS A 26 0.172 1.725 -1.468 1.00 1.98 S ATOM 0 H CYS A 26 -2.969 1.410 -2.342 1.00 0.57 H new ATOM 0 HA CYS A 26 -0.750 0.130 -3.750 1.00 0.56 H new ATOM 0 HB2 CYS A 26 -1.617 0.242 -0.837 1.00 0.82 H new ATOM 0 HB3 CYS A 26 -0.218 -0.650 -1.403 1.00 0.82 H new ATOM 370 N ASP A 27 -1.694 -2.102 -4.071 1.00 0.57 N ATOM 371 CA ASP A 27 -2.204 -3.449 -4.293 1.00 0.82 C ATOM 372 C ASP A 27 -1.058 -4.417 -4.566 1.00 1.04 C ATOM 373 O ASP A 27 -0.410 -4.352 -5.610 1.00 1.17 O ATOM 374 CB ASP A 27 -3.189 -3.458 -5.464 1.00 1.01 C ATOM 375 CG ASP A 27 -3.774 -4.834 -5.718 1.00 1.35 C ATOM 376 OD1 ASP A 27 -3.174 -5.600 -6.501 1.00 2.01 O ATOM 377 OD2 ASP A 27 -4.832 -5.147 -5.132 1.00 1.82 O ATOM 0 H ASP A 27 -0.981 -1.807 -4.738 1.00 0.57 H new ATOM 0 HA ASP A 27 -2.725 -3.772 -3.392 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -3.997 -2.755 -5.261 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -2.682 -3.110 -6.364 1.00 1.01 H new ATOM 382 N CYS A 28 -0.813 -5.317 -3.620 1.00 1.41 N ATOM 383 CA CYS A 28 0.257 -6.296 -3.758 1.00 1.76 C ATOM 384 C CYS A 28 -0.253 -7.564 -4.436 1.00 2.29 C ATOM 385 O CYS A 28 -0.712 -8.475 -3.715 1.00 2.84 O ATOM 386 CB CYS A 28 0.850 -6.639 -2.388 1.00 2.09 C ATOM 387 SG CYS A 28 1.951 -5.362 -1.692 1.00 2.38 S ATOM 388 OXT CYS A 28 -0.191 -7.634 -5.681 1.00 2.62 O ATOM 0 H CYS A 28 -1.341 -5.388 -2.750 1.00 1.41 H new ATOM 0 HA CYS A 28 1.037 -5.858 -4.381 1.00 1.76 H new ATOM 0 HB2 CYS A 28 0.033 -6.816 -1.688 1.00 2.09 H new ATOM 0 HB3 CYS A 28 1.406 -7.573 -2.472 1.00 2.09 H new TER 393 CYS A 28