USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 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+ -144:sc= 0.482 (180deg=0.0216) USER MOD Single : A 15 ASN : amide:sc= -2.23 K(o=-2.2,f=-12!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.658 -0.135 -1.228 1.00 1.91 N ATOM 2 CA PHE A 1 -7.916 0.235 0.004 1.00 1.58 C ATOM 3 C PHE A 1 -6.836 1.268 -0.302 1.00 1.22 C ATOM 4 O PHE A 1 -6.077 1.123 -1.260 1.00 1.22 O ATOM 5 CB PHE A 1 -7.282 -1.009 0.630 1.00 1.51 C ATOM 6 CG PHE A 1 -6.290 -1.693 -0.266 1.00 1.21 C ATOM 7 CD1 PHE A 1 -4.970 -1.274 -0.302 1.00 1.63 C ATOM 8 CD2 PHE A 1 -6.676 -2.752 -1.071 1.00 0.98 C ATOM 9 CE1 PHE A 1 -4.053 -1.899 -1.124 1.00 1.89 C ATOM 10 CE2 PHE A 1 -5.763 -3.381 -1.896 1.00 1.21 C ATOM 11 CZ PHE A 1 -4.449 -2.954 -1.923 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.659 -0.297 -0.995 1.00 1.91 H new ATOM 0 H2 PHE A 1 -8.584 0.636 -1.922 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.251 -1.003 -1.631 1.00 1.91 H new ATOM 0 HA PHE A 1 -8.623 0.672 0.709 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -6.786 -0.726 1.558 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -8.070 -1.715 0.892 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -4.655 -0.449 0.320 1.00 1.63 H new ATOM 0 HD2 PHE A 1 -7.702 -3.090 -1.054 1.00 0.98 H new ATOM 0 HE1 PHE A 1 -3.027 -1.563 -1.142 1.00 1.89 H new ATOM 0 HE2 PHE A 1 -6.076 -4.206 -2.519 1.00 1.21 H new ATOM 0 HZ PHE A 1 -3.734 -3.444 -2.567 1.00 1.67 H new ATOM 23 N PHE A 2 -6.775 2.311 0.519 1.00 1.12 N ATOM 24 CA PHE A 2 -5.793 3.374 0.338 1.00 0.89 C ATOM 25 C PHE A 2 -4.506 3.068 1.101 1.00 0.68 C ATOM 26 O PHE A 2 -4.539 2.464 2.173 1.00 0.76 O ATOM 27 CB PHE A 2 -6.374 4.710 0.805 1.00 1.09 C ATOM 28 CG PHE A 2 -7.679 5.059 0.146 1.00 1.83 C ATOM 29 CD1 PHE A 2 -7.721 5.411 -1.193 1.00 2.76 C ATOM 30 CD2 PHE A 2 -8.862 5.035 0.866 1.00 2.03 C ATOM 31 CE1 PHE A 2 -8.918 5.733 -1.803 1.00 3.82 C ATOM 32 CE2 PHE A 2 -10.063 5.355 0.262 1.00 2.97 C ATOM 33 CZ PHE A 2 -10.092 5.705 -1.074 1.00 3.88 C ATOM 0 H PHE A 2 -7.395 2.443 1.318 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.553 3.438 -0.723 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -6.519 4.677 1.885 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -5.652 5.501 0.605 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -6.807 5.434 -1.767 1.00 2.76 H new ATOM 0 HD2 PHE A 2 -8.846 4.763 1.911 1.00 2.03 H new ATOM 0 HE1 PHE A 2 -8.936 6.006 -2.848 1.00 3.82 H new ATOM 0 HE2 PHE A 2 -10.979 5.331 0.834 1.00 2.97 H new ATOM 0 HZ PHE A 2 -11.030 5.956 -1.548 1.00 3.88 H new ATOM 43 N CYS A 3 -3.373 3.487 0.542 1.00 0.57 N ATOM 44 CA CYS A 3 -2.078 3.256 1.175 1.00 0.57 C ATOM 45 C CYS A 3 -1.358 4.578 1.451 1.00 0.61 C ATOM 46 O CYS A 3 -1.089 5.346 0.527 1.00 0.99 O ATOM 47 CB CYS A 3 -1.208 2.361 0.290 1.00 0.93 C ATOM 48 SG CYS A 3 -1.924 0.715 -0.018 1.00 1.70 S ATOM 0 H CYS A 3 -3.326 3.987 -0.346 1.00 0.57 H new ATOM 0 HA CYS A 3 -2.252 2.755 2.127 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -1.043 2.860 -0.665 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -0.232 2.240 0.759 1.00 0.93 H new ATOM 53 N PRO A 4 -1.034 4.860 2.729 1.00 0.70 N ATOM 54 CA PRO A 4 -0.352 6.092 3.115 1.00 1.04 C ATOM 55 C PRO A 4 1.165 5.981 2.996 1.00 1.10 C ATOM 56 O PRO A 4 1.821 6.866 2.447 1.00 1.34 O ATOM 57 CB PRO A 4 -0.765 6.262 4.573 1.00 1.45 C ATOM 58 CG PRO A 4 -0.950 4.872 5.085 1.00 1.44 C ATOM 59 CD PRO A 4 -1.309 4.004 3.900 1.00 0.96 C ATOM 0 HA PRO A 4 -0.620 6.932 2.474 1.00 1.04 H new ATOM 0 HB2 PRO A 4 -0.001 6.794 5.140 1.00 1.45 H new ATOM 0 HB3 PRO A 4 -1.685 6.840 4.658 1.00 1.45 H new ATOM 0 HG2 PRO A 4 -0.038 4.513 5.563 1.00 1.44 H new ATOM 0 HG3 PRO A 4 -1.738 4.841 5.838 1.00 1.44 H new ATOM 0 HD2 PRO A 4 -0.710 3.093 3.877 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -2.354 3.697 3.933 1.00 0.96 H new ATOM 67 N PHE A 5 1.715 4.890 3.518 1.00 1.14 N ATOM 68 CA PHE A 5 3.156 4.662 3.474 1.00 1.43 C ATOM 69 C PHE A 5 3.485 3.417 2.656 1.00 1.59 C ATOM 70 O PHE A 5 4.592 3.279 2.135 1.00 1.55 O ATOM 71 CB PHE A 5 3.709 4.520 4.893 1.00 1.70 C ATOM 72 CG PHE A 5 3.081 5.473 5.870 1.00 1.84 C ATOM 73 CD1 PHE A 5 3.478 6.800 5.917 1.00 1.96 C ATOM 74 CD2 PHE A 5 2.085 5.043 6.731 1.00 2.16 C ATOM 75 CE1 PHE A 5 2.892 7.679 6.808 1.00 2.35 C ATOM 76 CE2 PHE A 5 1.494 5.918 7.621 1.00 2.54 C ATOM 77 CZ PHE A 5 1.899 7.238 7.661 1.00 2.60 C ATOM 0 H PHE A 5 1.185 4.149 3.977 1.00 1.14 H new ATOM 0 HA PHE A 5 3.624 5.521 2.993 1.00 1.43 H new ATOM 0 HB2 PHE A 5 3.549 3.498 5.238 1.00 1.70 H new ATOM 0 HB3 PHE A 5 4.786 4.686 4.875 1.00 1.70 H new ATOM 0 HD1 PHE A 5 4.253 7.150 5.251 1.00 1.96 H new ATOM 0 HD2 PHE A 5 1.767 4.011 6.706 1.00 2.16 H new ATOM 0 HE1 PHE A 5 3.210 8.711 6.837 1.00 2.35 H new ATOM 0 HE2 PHE A 5 0.716 5.571 8.285 1.00 2.54 H new ATOM 0 HZ PHE A 5 1.440 7.924 8.358 1.00 2.60 H new ATOM 87 N GLY A 6 2.516 2.511 2.546 1.00 2.04 N ATOM 88 CA GLY A 6 2.722 1.292 1.788 1.00 2.45 C ATOM 89 C GLY A 6 1.753 0.195 2.182 1.00 2.10 C ATOM 90 O GLY A 6 0.542 0.410 2.222 1.00 1.85 O ATOM 0 H GLY A 6 1.592 2.601 2.969 1.00 2.04 H new ATOM 0 HA2 GLY A 6 2.612 1.506 0.725 1.00 2.45 H new ATOM 0 HA3 GLY A 6 3.743 0.942 1.939 1.00 2.45 H new ATOM 94 N CYS A 7 2.291 -0.981 2.484 1.00 2.17 N ATOM 95 CA CYS A 7 1.474 -2.127 2.874 1.00 1.90 C ATOM 96 C CYS A 7 1.263 -2.157 4.393 1.00 1.77 C ATOM 97 O CYS A 7 0.932 -3.194 4.962 1.00 1.94 O ATOM 98 CB CYS A 7 2.148 -3.419 2.392 1.00 2.12 C ATOM 99 SG CYS A 7 1.263 -4.962 2.806 1.00 2.20 S ATOM 0 H CYS A 7 3.294 -1.168 2.466 1.00 2.17 H new ATOM 0 HA CYS A 7 0.493 -2.040 2.408 1.00 1.90 H new ATOM 0 HB2 CYS A 7 2.265 -3.366 1.310 1.00 2.12 H new ATOM 0 HB3 CYS A 7 3.150 -3.468 2.819 1.00 2.12 H new ATOM 104 N ALA A 8 1.440 -1.007 5.045 1.00 2.01 N ATOM 105 CA ALA A 8 1.270 -0.911 6.493 1.00 2.15 C ATOM 106 C ALA A 8 -0.061 -1.512 6.940 1.00 1.86 C ATOM 107 O ALA A 8 -0.120 -2.664 7.368 1.00 2.17 O ATOM 108 CB ALA A 8 1.383 0.539 6.943 1.00 2.55 C ATOM 0 H ALA A 8 1.701 -0.131 4.593 1.00 2.01 H new ATOM 0 HA ALA A 8 2.066 -1.488 6.964 1.00 2.15 H new ATOM 0 HB1 ALA A 8 1.254 0.596 8.024 1.00 2.55 H new ATOM 0 HB2 ALA A 8 2.365 0.928 6.674 1.00 2.55 H new ATOM 0 HB3 ALA A 8 0.611 1.133 6.454 1.00 2.55 H new ATOM 114 N LEU A 9 -1.130 -0.731 6.839 1.00 1.84 N ATOM 115 CA LEU A 9 -2.453 -1.199 7.229 1.00 1.78 C ATOM 116 C LEU A 9 -3.204 -1.715 6.008 1.00 1.36 C ATOM 117 O LEU A 9 -4.388 -1.430 5.824 1.00 1.51 O ATOM 118 CB LEU A 9 -3.243 -0.072 7.897 1.00 2.26 C ATOM 119 CG LEU A 9 -4.563 -0.496 8.544 1.00 2.99 C ATOM 120 CD1 LEU A 9 -4.316 -1.542 9.621 1.00 3.77 C ATOM 121 CD2 LEU A 9 -5.281 0.712 9.127 1.00 3.11 C ATOM 0 H LEU A 9 -1.106 0.227 6.491 1.00 1.84 H new ATOM 0 HA LEU A 9 -2.339 -2.013 7.945 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -2.614 0.388 8.660 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -3.452 0.695 7.151 1.00 2.26 H new ATOM 0 HG LEU A 9 -5.199 -0.937 7.776 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -5.265 -1.832 10.071 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -3.842 -2.417 9.176 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -3.663 -1.127 10.389 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -6.218 0.393 9.583 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -4.650 1.180 9.883 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -5.490 1.429 8.333 1.00 3.11 H new ATOM 133 N VAL A 10 -2.506 -2.475 5.172 1.00 1.09 N ATOM 134 CA VAL A 10 -3.101 -3.018 3.961 1.00 0.95 C ATOM 135 C VAL A 10 -3.301 -4.531 4.052 1.00 0.86 C ATOM 136 O VAL A 10 -4.388 -4.991 4.399 1.00 1.06 O ATOM 137 CB VAL A 10 -2.249 -2.671 2.724 1.00 1.26 C ATOM 138 CG1 VAL A 10 -2.905 -3.187 1.453 1.00 1.65 C ATOM 139 CG2 VAL A 10 -2.030 -1.169 2.648 1.00 1.63 C ATOM 0 H VAL A 10 -1.528 -2.728 5.312 1.00 1.09 H new ATOM 0 HA VAL A 10 -4.083 -2.556 3.855 1.00 0.95 H new ATOM 0 HB VAL A 10 -1.280 -3.160 2.820 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -2.286 -2.930 0.594 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -3.012 -4.270 1.513 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -3.889 -2.731 1.340 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -1.427 -0.933 1.771 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -2.993 -0.664 2.573 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -1.512 -0.831 3.546 1.00 1.63 H new ATOM 149 N ASP A 11 -2.262 -5.308 3.744 1.00 0.96 N ATOM 150 CA ASP A 11 -2.380 -6.761 3.788 1.00 1.15 C ATOM 151 C ASP A 11 -1.055 -7.444 4.114 1.00 1.38 C ATOM 152 O ASP A 11 -0.763 -8.516 3.586 1.00 1.99 O ATOM 153 CB ASP A 11 -2.912 -7.278 2.450 1.00 1.49 C ATOM 154 CG ASP A 11 -3.244 -8.758 2.488 1.00 2.11 C ATOM 155 OD1 ASP A 11 -4.353 -9.106 2.946 1.00 2.07 O ATOM 156 OD2 ASP A 11 -2.397 -9.567 2.057 1.00 2.90 O ATOM 0 H ASP A 11 -1.344 -4.960 3.466 1.00 0.96 H new ATOM 0 HA ASP A 11 -3.077 -7.005 4.589 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -3.805 -6.716 2.176 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -2.170 -7.096 1.673 1.00 1.49 H new ATOM 161 N CYS A 12 -0.257 -6.838 4.990 1.00 1.17 N ATOM 162 CA CYS A 12 1.031 -7.428 5.360 1.00 1.51 C ATOM 163 C CYS A 12 1.803 -6.558 6.353 1.00 1.88 C ATOM 164 O CYS A 12 2.415 -7.066 7.293 1.00 2.20 O ATOM 165 CB CYS A 12 1.888 -7.665 4.106 1.00 1.32 C ATOM 166 SG CYS A 12 2.746 -6.185 3.467 1.00 1.76 S ATOM 0 H CYS A 12 -0.472 -5.954 5.451 1.00 1.17 H new ATOM 0 HA CYS A 12 0.819 -8.379 5.848 1.00 1.51 H new ATOM 0 HB2 CYS A 12 2.632 -8.429 4.332 1.00 1.32 H new ATOM 0 HB3 CYS A 12 1.250 -8.065 3.318 1.00 1.32 H new ATOM 171 N GLY A 13 1.769 -5.251 6.137 1.00 2.07 N ATOM 172 CA GLY A 13 2.491 -4.332 6.995 1.00 2.67 C ATOM 173 C GLY A 13 3.406 -3.426 6.191 1.00 2.12 C ATOM 174 O GLY A 13 3.518 -3.588 4.977 1.00 1.94 O ATOM 0 H GLY A 13 1.251 -4.808 5.378 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.782 -3.727 7.560 1.00 2.67 H new ATOM 0 HA3 GLY A 13 3.079 -4.895 7.720 1.00 2.67 H new ATOM 178 N PRO A 14 4.081 -2.462 6.835 1.00 2.13 N ATOM 179 CA PRO A 14 4.979 -1.541 6.140 1.00 2.09 C ATOM 180 C PRO A 14 6.343 -2.165 5.863 1.00 2.16 C ATOM 181 O PRO A 14 7.356 -1.749 6.428 1.00 2.62 O ATOM 182 CB PRO A 14 5.099 -0.382 7.125 1.00 2.47 C ATOM 183 CG PRO A 14 4.960 -1.020 8.465 1.00 2.68 C ATOM 184 CD PRO A 14 4.028 -2.192 8.286 1.00 2.57 C ATOM 0 HA PRO A 14 4.604 -1.249 5.159 1.00 2.09 H new ATOM 0 HB2 PRO A 14 6.057 0.127 7.025 1.00 2.47 H new ATOM 0 HB3 PRO A 14 4.322 0.364 6.957 1.00 2.47 H new ATOM 0 HG2 PRO A 14 5.929 -1.349 8.841 1.00 2.68 H new ATOM 0 HG3 PRO A 14 4.559 -0.313 9.192 1.00 2.68 H new ATOM 0 HD2 PRO A 14 4.354 -3.055 8.866 1.00 2.57 H new ATOM 0 HD3 PRO A 14 3.016 -1.952 8.612 1.00 2.57 H new ATOM 192 N ASN A 15 6.361 -3.166 4.987 1.00 1.89 N ATOM 193 CA ASN A 15 7.602 -3.854 4.639 1.00 2.09 C ATOM 194 C ASN A 15 7.612 -4.311 3.177 1.00 1.59 C ATOM 195 O ASN A 15 8.666 -4.346 2.544 1.00 1.59 O ATOM 196 CB ASN A 15 7.815 -5.057 5.561 1.00 2.59 C ATOM 197 CG ASN A 15 6.572 -5.914 5.693 1.00 2.94 C ATOM 198 OD1 ASN A 15 5.740 -5.965 4.788 1.00 3.03 O ATOM 199 ND2 ASN A 15 6.438 -6.592 6.827 1.00 3.74 N ATOM 0 H ASN A 15 5.533 -3.518 4.506 1.00 1.89 H new ATOM 0 HA ASN A 15 8.418 -3.143 4.771 1.00 2.09 H new ATOM 0 HB2 ASN A 15 8.633 -5.666 5.176 1.00 2.59 H new ATOM 0 HB3 ASN A 15 8.117 -4.706 6.548 1.00 2.59 H new ATOM 0 HD21 ASN A 15 5.621 -7.184 6.974 1.00 3.74 H new ATOM 0 HD22 ASN A 15 7.153 -6.521 7.551 1.00 3.74 H new ATOM 206 N ARG A 16 6.442 -4.658 2.643 1.00 1.32 N ATOM 207 CA ARG A 16 6.345 -5.112 1.257 1.00 0.97 C ATOM 208 C ARG A 16 6.112 -3.936 0.308 1.00 1.13 C ATOM 209 O ARG A 16 5.109 -3.231 0.420 1.00 1.54 O ATOM 210 CB ARG A 16 5.208 -6.127 1.104 1.00 0.97 C ATOM 211 CG ARG A 16 5.396 -7.395 1.925 1.00 1.66 C ATOM 212 CD ARG A 16 6.446 -8.311 1.314 1.00 1.96 C ATOM 213 NE ARG A 16 7.796 -7.769 1.449 1.00 2.70 N ATOM 214 CZ ARG A 16 8.832 -8.167 0.713 1.00 3.42 C ATOM 215 NH1 ARG A 16 8.676 -9.108 -0.211 1.00 3.70 N ATOM 216 NH2 ARG A 16 10.026 -7.623 0.901 1.00 4.27 N ATOM 0 H ARG A 16 5.554 -4.634 3.145 1.00 1.32 H new ATOM 0 HA ARG A 16 7.290 -5.588 0.997 1.00 0.97 H new ATOM 0 HB2 ARG A 16 4.270 -5.654 1.395 1.00 0.97 H new ATOM 0 HB3 ARG A 16 5.115 -6.398 0.052 1.00 0.97 H new ATOM 0 HG2 ARG A 16 5.691 -7.131 2.941 1.00 1.66 H new ATOM 0 HG3 ARG A 16 4.447 -7.926 1.996 1.00 1.66 H new ATOM 0 HD2 ARG A 16 6.398 -9.288 1.796 1.00 1.96 H new ATOM 0 HD3 ARG A 16 6.222 -8.465 0.258 1.00 1.96 H new ATOM 0 HE ARG A 16 7.954 -7.043 2.148 1.00 2.70 H new ATOM 0 HH11 ARG A 16 7.759 -9.530 -0.360 1.00 3.70 H new ATOM 0 HH12 ARG A 16 9.473 -9.409 -0.772 1.00 3.70 H new ATOM 0 HH21 ARG A 16 10.151 -6.900 1.609 1.00 4.27 H new ATOM 0 HH22 ARG A 16 10.820 -7.928 0.337 1.00 4.27 H new ATOM 230 N PRO A 17 7.040 -3.709 -0.642 1.00 1.34 N ATOM 231 CA PRO A 17 6.927 -2.617 -1.609 1.00 1.75 C ATOM 232 C PRO A 17 6.008 -2.969 -2.775 1.00 1.40 C ATOM 233 O PRO A 17 6.214 -3.970 -3.461 1.00 1.74 O ATOM 234 CB PRO A 17 8.364 -2.448 -2.096 1.00 2.56 C ATOM 235 CG PRO A 17 8.947 -3.817 -2.011 1.00 2.62 C ATOM 236 CD PRO A 17 8.276 -4.494 -0.843 1.00 1.72 C ATOM 0 HA PRO A 17 6.495 -1.717 -1.171 1.00 1.75 H new ATOM 0 HB2 PRO A 17 8.396 -2.065 -3.116 1.00 2.56 H new ATOM 0 HB3 PRO A 17 8.914 -1.742 -1.474 1.00 2.56 H new ATOM 0 HG2 PRO A 17 8.773 -4.371 -2.933 1.00 2.62 H new ATOM 0 HG3 PRO A 17 10.026 -3.771 -1.866 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.055 -5.539 -1.060 1.00 1.72 H new ATOM 0 HD3 PRO A 17 8.908 -4.479 0.045 1.00 1.72 H new ATOM 244 N CYS A 18 4.991 -2.140 -2.993 1.00 1.44 N ATOM 245 CA CYS A 18 4.041 -2.364 -4.077 1.00 1.36 C ATOM 246 C CYS A 18 4.161 -1.277 -5.140 1.00 1.33 C ATOM 247 O CYS A 18 4.899 -0.306 -4.971 1.00 2.27 O ATOM 248 CB CYS A 18 2.611 -2.400 -3.535 1.00 2.19 C ATOM 249 SG CYS A 18 2.309 -3.684 -2.272 1.00 2.85 S ATOM 0 H CYS A 18 4.804 -1.308 -2.434 1.00 1.44 H new ATOM 0 HA CYS A 18 4.275 -3.326 -4.534 1.00 1.36 H new ATOM 0 HB2 CYS A 18 2.374 -1.426 -3.108 1.00 2.19 H new ATOM 0 HB3 CYS A 18 1.925 -2.559 -4.367 1.00 2.19 H new ATOM 254 N ARG A 19 3.428 -1.450 -6.233 1.00 0.99 N ATOM 255 CA ARG A 19 3.447 -0.488 -7.329 1.00 1.62 C ATOM 256 C ARG A 19 2.260 0.465 -7.234 1.00 1.24 C ATOM 257 O ARG A 19 1.111 0.033 -7.143 1.00 1.80 O ATOM 258 CB ARG A 19 3.425 -1.215 -8.676 1.00 2.73 C ATOM 259 CG ARG A 19 4.586 -2.177 -8.867 1.00 3.50 C ATOM 260 CD ARG A 19 5.924 -1.464 -8.766 1.00 4.02 C ATOM 261 NE ARG A 19 6.053 -0.398 -9.757 1.00 4.81 N ATOM 262 CZ ARG A 19 7.061 0.469 -9.787 1.00 5.57 C ATOM 263 NH1 ARG A 19 8.031 0.401 -8.883 1.00 5.63 N ATOM 264 NH2 ARG A 19 7.101 1.407 -10.725 1.00 6.47 N ATOM 0 H ARG A 19 2.812 -2.249 -6.385 1.00 0.99 H new ATOM 0 HA ARG A 19 4.366 0.093 -7.254 1.00 1.62 H new ATOM 0 HB2 ARG A 19 2.489 -1.766 -8.767 1.00 2.73 H new ATOM 0 HB3 ARG A 19 3.440 -0.477 -9.478 1.00 2.73 H new ATOM 0 HG2 ARG A 19 4.535 -2.964 -8.115 1.00 3.50 H new ATOM 0 HG3 ARG A 19 4.503 -2.660 -9.841 1.00 3.50 H new ATOM 0 HD2 ARG A 19 6.037 -1.045 -7.766 1.00 4.02 H new ATOM 0 HD3 ARG A 19 6.730 -2.185 -8.902 1.00 4.02 H new ATOM 0 HE ARG A 19 5.327 -0.314 -10.468 1.00 4.81 H new ATOM 0 HH11 ARG A 19 8.005 -0.319 -8.161 1.00 5.63 H new ATOM 0 HH12 ARG A 19 8.802 1.069 -8.911 1.00 5.63 H new ATOM 0 HH21 ARG A 19 6.359 1.463 -11.422 1.00 6.47 H new ATOM 0 HH22 ARG A 19 7.874 2.072 -10.748 1.00 6.47 H new ATOM 278 N ASP A 20 2.546 1.762 -7.261 1.00 0.93 N ATOM 279 CA ASP A 20 1.501 2.776 -7.176 1.00 1.08 C ATOM 280 C ASP A 20 0.991 3.152 -8.563 1.00 0.84 C ATOM 281 O ASP A 20 1.767 3.540 -9.438 1.00 1.04 O ATOM 282 CB ASP A 20 2.029 4.022 -6.461 1.00 2.00 C ATOM 283 CG ASP A 20 3.215 4.638 -7.175 1.00 2.82 C ATOM 284 OD1 ASP A 20 4.361 4.251 -6.868 1.00 3.46 O ATOM 285 OD2 ASP A 20 2.997 5.510 -8.044 1.00 3.19 O ATOM 0 H ASP A 20 3.492 2.136 -7.341 1.00 0.93 H new ATOM 0 HA ASP A 20 0.672 2.359 -6.605 1.00 1.08 H new ATOM 0 HB2 ASP A 20 1.230 4.760 -6.385 1.00 2.00 H new ATOM 0 HB3 ASP A 20 2.317 3.759 -5.443 1.00 2.00 H new ATOM 290 N THR A 21 -0.318 3.034 -8.757 1.00 0.99 N ATOM 291 CA THR A 21 -0.933 3.363 -10.037 1.00 1.20 C ATOM 292 C THR A 21 -1.619 4.725 -9.979 1.00 1.03 C ATOM 293 O THR A 21 -1.704 5.432 -10.984 1.00 1.48 O ATOM 294 CB THR A 21 -1.965 2.296 -10.456 1.00 1.78 C ATOM 295 OG1 THR A 21 -1.352 1.002 -10.471 1.00 2.48 O ATOM 296 CG2 THR A 21 -2.537 2.604 -11.832 1.00 2.19 C ATOM 0 H THR A 21 -0.973 2.713 -8.044 1.00 0.99 H new ATOM 0 HA THR A 21 -0.133 3.392 -10.777 1.00 1.20 H new ATOM 0 HB THR A 21 -2.779 2.307 -9.731 1.00 1.78 H new ATOM 0 HG1 THR A 21 -2.014 0.330 -10.736 1.00 2.48 H new ATOM 0 HG21 THR A 21 -3.262 1.837 -12.105 1.00 2.19 H new ATOM 0 HG22 THR A 21 -3.028 3.577 -11.813 1.00 2.19 H new ATOM 0 HG23 THR A 21 -1.731 2.619 -12.566 1.00 2.19 H new ATOM 304 N GLY A 22 -2.106 5.086 -8.797 1.00 0.81 N ATOM 305 CA GLY A 22 -2.776 6.362 -8.628 1.00 0.92 C ATOM 306 C GLY A 22 -2.543 6.961 -7.256 1.00 0.88 C ATOM 307 O GLY A 22 -1.447 6.859 -6.706 1.00 1.14 O ATOM 0 H GLY A 22 -2.049 4.517 -7.952 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -2.424 7.058 -9.390 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -3.846 6.231 -8.787 1.00 0.92 H new ATOM 311 N PHE A 23 -3.576 7.586 -6.702 1.00 1.07 N ATOM 312 CA PHE A 23 -3.475 8.204 -5.378 1.00 1.36 C ATOM 313 C PHE A 23 -3.855 7.212 -4.284 1.00 1.25 C ATOM 314 O PHE A 23 -5.016 6.823 -4.161 1.00 1.95 O ATOM 315 CB PHE A 23 -4.373 9.442 -5.297 1.00 1.93 C ATOM 316 CG PHE A 23 -5.601 9.318 -6.143 1.00 2.13 C ATOM 317 CD1 PHE A 23 -6.729 8.673 -5.663 1.00 2.21 C ATOM 318 CD2 PHE A 23 -5.611 9.815 -7.435 1.00 2.69 C ATOM 319 CE1 PHE A 23 -7.845 8.527 -6.460 1.00 2.67 C ATOM 320 CE2 PHE A 23 -6.725 9.677 -8.233 1.00 3.30 C ATOM 321 CZ PHE A 23 -7.842 9.031 -7.745 1.00 3.20 C ATOM 0 H PHE A 23 -4.490 7.680 -7.144 1.00 1.07 H new ATOM 0 HA PHE A 23 -2.439 8.507 -5.225 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -4.666 9.607 -4.260 1.00 1.93 H new ATOM 0 HB3 PHE A 23 -3.807 10.319 -5.611 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -6.735 8.281 -4.657 1.00 2.21 H new ATOM 0 HD2 PHE A 23 -4.736 10.316 -7.821 1.00 2.69 H new ATOM 0 HE1 PHE A 23 -8.719 8.020 -6.080 1.00 2.67 H new ATOM 0 HE2 PHE A 23 -6.724 10.073 -9.238 1.00 3.30 H new ATOM 0 HZ PHE A 23 -8.716 8.919 -8.370 1.00 3.20 H new HETATM 331 N SME A 24 -2.867 6.806 -3.492 1.00 0.96 N HETATM 332 CA SME A 24 -3.096 5.860 -2.407 1.00 1.11 C HETATM 333 CB SME A 24 -4.127 6.421 -1.425 1.00 1.40 C HETATM 334 CG SME A 24 -3.871 7.866 -1.032 1.00 2.37 C HETATM 335 S SME A 24 -2.301 8.090 -0.171 1.00 2.88 S HETATM 336 OE SME A 24 -2.332 7.413 1.081 1.00 3.85 O HETATM 337 CE SME A 24 -2.186 9.862 0.022 1.00 3.50 C HETATM 338 C SME A 24 -3.573 4.515 -2.952 1.00 0.98 C HETATM 339 O SME A 24 -4.724 4.124 -2.754 1.00 1.11 O HETATM 0 HG3 SME A 24 -3.881 8.488 -1.927 1.00 2.37 H new HETATM 0 HG2 SME A 24 -4.683 8.213 -0.393 1.00 2.37 H new HETATM 0 HE3 SME A 24 -1.260 10.112 0.539 1.00 3.50 H new HETATM 0 HE2 SME A 24 -2.193 10.336 -0.959 1.00 3.50 H new HETATM 0 HE1 SME A 24 -3.035 10.220 0.604 1.00 3.50 H new HETATM 0 HB3 SME A 24 -5.119 6.345 -1.870 1.00 1.40 H new HETATM 0 HB2 SME A 24 -4.133 5.805 -0.526 1.00 1.40 H new HETATM 0 HA SME A 24 -2.152 5.706 -1.884 1.00 1.11 H new ATOM 349 N SER A 25 -2.679 3.812 -3.640 1.00 0.83 N ATOM 350 CA SER A 25 -3.001 2.517 -4.221 1.00 0.83 C ATOM 351 C SER A 25 -1.754 1.648 -4.288 1.00 0.74 C ATOM 352 O SER A 25 -1.003 1.700 -5.262 1.00 1.06 O ATOM 353 CB SER A 25 -3.598 2.691 -5.619 1.00 0.96 C ATOM 354 OG SER A 25 -3.901 1.437 -6.205 1.00 1.72 O ATOM 0 H SER A 25 -1.722 4.121 -3.808 1.00 0.83 H new ATOM 0 HA SER A 25 -3.740 2.026 -3.587 1.00 0.83 H new ATOM 0 HB2 SER A 25 -4.503 3.296 -5.558 1.00 0.96 H new ATOM 0 HB3 SER A 25 -2.895 3.232 -6.253 1.00 0.96 H new ATOM 0 HG SER A 25 -4.282 1.576 -7.097 1.00 1.72 H new ATOM 360 N CYS A 26 -1.538 0.849 -3.253 1.00 0.57 N ATOM 361 CA CYS A 26 -0.371 -0.020 -3.199 1.00 0.56 C ATOM 362 C CYS A 26 -0.774 -1.486 -3.324 1.00 0.52 C ATOM 363 O CYS A 26 -1.273 -2.097 -2.382 1.00 0.76 O ATOM 364 CB CYS A 26 0.425 0.228 -1.909 1.00 0.82 C ATOM 365 SG CYS A 26 -0.314 -0.466 -0.393 1.00 1.98 S ATOM 0 H CYS A 26 -2.153 0.784 -2.442 1.00 0.57 H new ATOM 0 HA CYS A 26 0.272 0.218 -4.046 1.00 0.56 H new ATOM 0 HB2 CYS A 26 1.424 -0.191 -2.031 1.00 0.82 H new ATOM 0 HB3 CYS A 26 0.544 1.303 -1.776 1.00 0.82 H new ATOM 370 N ASP A 27 -0.566 -2.039 -4.510 1.00 0.57 N ATOM 371 CA ASP A 27 -0.906 -3.435 -4.770 1.00 0.82 C ATOM 372 C ASP A 27 0.317 -4.220 -5.235 1.00 1.04 C ATOM 373 O ASP A 27 0.872 -3.951 -6.300 1.00 1.17 O ATOM 374 CB ASP A 27 -2.014 -3.524 -5.822 1.00 1.01 C ATOM 375 CG ASP A 27 -3.279 -2.809 -5.392 1.00 1.35 C ATOM 376 OD1 ASP A 27 -3.403 -1.599 -5.677 1.00 1.82 O ATOM 377 OD2 ASP A 27 -4.146 -3.458 -4.769 1.00 2.01 O ATOM 0 H ASP A 27 -0.164 -1.546 -5.307 1.00 0.57 H new ATOM 0 HA ASP A 27 -1.261 -3.874 -3.838 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -1.658 -3.094 -6.758 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -2.241 -4.572 -6.018 1.00 1.01 H new ATOM 382 N CYS A 28 0.729 -5.193 -4.428 1.00 1.41 N ATOM 383 CA CYS A 28 1.883 -6.022 -4.758 1.00 1.76 C ATOM 384 C CYS A 28 1.461 -7.249 -5.557 1.00 2.29 C ATOM 385 O CYS A 28 1.156 -8.286 -4.933 1.00 2.84 O ATOM 386 CB CYS A 28 2.610 -6.457 -3.482 1.00 2.09 C ATOM 387 SG CYS A 28 3.635 -5.154 -2.723 1.00 2.38 S ATOM 388 OXT CYS A 28 1.439 -7.163 -6.804 1.00 2.62 O ATOM 0 H CYS A 28 0.281 -5.426 -3.542 1.00 1.41 H new ATOM 0 HA CYS A 28 2.561 -5.427 -5.369 1.00 1.76 H new ATOM 0 HB2 CYS A 28 1.872 -6.793 -2.754 1.00 2.09 H new ATOM 0 HB3 CYS A 28 3.243 -7.314 -3.712 1.00 2.09 H new TER 393 CYS A 28