USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 204 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= -0.0865 K(o=-0.087,f=-1.6!) USER MOD Single : A 7 SER OG : rot -57:sc= 0.461 USER MOD Single : A 8 GLN : amide:sc= -0.194 X(o=-0.19,f=-0.024) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.33 USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl -174:sc= 0 (180deg=-0.0319) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 166:sc= 0 (180deg=-0.198) USER MOD Single : A 32 GLN : amide:sc= -0.738 K(o=-0.74,f=-0.067) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.565 9.471 -0.524 1.00 0.00 N ATOM 2 CA ALA A 1 -5.228 9.119 -1.070 1.00 0.00 C ATOM 3 C ALA A 1 -4.113 9.721 -0.220 1.00 0.00 C ATOM 4 O ALA A 1 -3.554 10.764 -0.560 1.00 0.00 O ATOM 5 CB ALA A 1 -5.109 9.594 -2.510 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.305 9.049 -1.120 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.651 9.105 0.446 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.675 10.505 -0.515 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.124 8.034 -1.044 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.126 9.331 -2.900 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.879 9.116 -3.116 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.237 10.676 -2.548 1.00 0.00 H new ATOM 11 N ILE A 2 -3.794 9.054 0.885 1.00 0.00 N ATOM 12 CA ILE A 2 -2.745 9.522 1.784 1.00 0.00 C ATOM 13 C ILE A 2 -1.498 8.651 1.676 1.00 0.00 C ATOM 14 O ILE A 2 -1.589 7.426 1.597 1.00 0.00 O ATOM 15 CB ILE A 2 -3.225 9.534 3.250 1.00 0.00 C ATOM 16 CG1 ILE A 2 -4.583 10.233 3.366 1.00 0.00 C ATOM 17 CG2 ILE A 2 -2.194 10.210 4.142 1.00 0.00 C ATOM 18 CD1 ILE A 2 -4.569 11.679 2.913 1.00 0.00 C ATOM 0 H ILE A 2 -4.247 8.188 1.179 1.00 0.00 H new ATOM 0 HA ILE A 2 -2.500 10.540 1.481 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.343 8.503 3.583 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.315 9.684 2.774 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.915 10.190 4.403 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.549 10.210 5.173 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.250 9.668 4.083 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.044 11.237 3.810 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.566 12.105 3.025 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.862 12.244 3.521 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.269 11.730 1.866 1.00 0.00 H new ATOM 30 N GLN A 3 -0.334 9.292 1.673 1.00 0.00 N ATOM 31 CA GLN A 3 0.934 8.576 1.575 1.00 0.00 C ATOM 32 C GLN A 3 1.323 7.977 2.923 1.00 0.00 C ATOM 33 O GLN A 3 1.409 8.685 3.925 1.00 0.00 O ATOM 34 CB GLN A 3 2.043 9.511 1.084 1.00 0.00 C ATOM 35 CG GLN A 3 1.547 10.635 0.187 1.00 0.00 C ATOM 36 CD GLN A 3 2.393 11.889 0.302 1.00 0.00 C ATOM 37 OE1 GLN A 3 3.458 11.880 0.919 1.00 0.00 O ATOM 38 NE2 GLN A 3 1.921 12.979 -0.293 1.00 0.00 N ATOM 0 H GLN A 3 -0.242 10.306 1.737 1.00 0.00 H new ATOM 0 HA GLN A 3 0.808 7.767 0.855 1.00 0.00 H new ATOM 0 HB2 GLN A 3 2.549 9.944 1.947 1.00 0.00 H new ATOM 0 HB3 GLN A 3 2.785 8.926 0.541 1.00 0.00 H new ATOM 0 HG2 GLN A 3 1.547 10.295 -0.849 1.00 0.00 H new ATOM 0 HG3 GLN A 3 0.515 10.872 0.445 1.00 0.00 H new ATOM 0 HE21 GLN A 3 1.033 12.943 -0.794 1.00 0.00 H new ATOM 0 HE22 GLN A 3 2.446 13.852 -0.249 1.00 0.00 H new ATOM 47 N CYS A 4 1.560 6.668 2.937 1.00 0.00 N ATOM 48 CA CYS A 4 1.941 5.972 4.160 1.00 0.00 C ATOM 49 C CYS A 4 3.313 6.439 4.645 1.00 0.00 C ATOM 50 O CYS A 4 4.125 6.920 3.855 1.00 0.00 O ATOM 51 CB CYS A 4 1.952 4.460 3.926 1.00 0.00 C ATOM 52 SG CYS A 4 0.296 3.725 3.733 1.00 0.00 S ATOM 0 H CYS A 4 1.495 6.069 2.114 1.00 0.00 H new ATOM 0 HA CYS A 4 1.206 6.206 4.930 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.539 4.246 3.033 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.457 3.977 4.763 1.00 0.00 H new ATOM 57 N PRO A 5 3.592 6.306 5.957 1.00 0.00 N ATOM 58 CA PRO A 5 4.874 6.722 6.540 1.00 0.00 C ATOM 59 C PRO A 5 6.070 6.133 5.796 1.00 0.00 C ATOM 60 O PRO A 5 7.037 6.836 5.501 1.00 0.00 O ATOM 61 CB PRO A 5 4.811 6.174 7.967 1.00 0.00 C ATOM 62 CG PRO A 5 3.357 6.087 8.275 1.00 0.00 C ATOM 63 CD PRO A 5 2.681 5.747 6.976 1.00 0.00 C ATOM 0 HA PRO A 5 5.012 7.802 6.489 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.290 5.197 8.038 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.325 6.832 8.667 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.162 5.324 9.028 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.985 7.031 8.674 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.558 4.670 6.857 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.687 6.190 6.913 1.00 0.00 H new ATOM 71 N ASP A 6 5.996 4.840 5.497 1.00 0.00 N ATOM 72 CA ASP A 6 7.070 4.155 4.788 1.00 0.00 C ATOM 73 C ASP A 6 6.765 4.070 3.293 1.00 0.00 C ATOM 74 O ASP A 6 5.998 4.875 2.762 1.00 0.00 O ATOM 75 CB ASP A 6 7.273 2.751 5.364 1.00 0.00 C ATOM 76 CG ASP A 6 8.737 2.418 5.572 1.00 0.00 C ATOM 77 OD1 ASP A 6 9.344 2.968 6.513 1.00 0.00 O ATOM 78 OD2 ASP A 6 9.277 1.605 4.792 1.00 0.00 O ATOM 0 H ASP A 6 5.202 4.245 5.735 1.00 0.00 H new ATOM 0 HA ASP A 6 7.987 4.729 4.920 1.00 0.00 H new ATOM 0 HB2 ASP A 6 6.746 2.672 6.315 1.00 0.00 H new ATOM 0 HB3 ASP A 6 6.828 2.017 4.691 1.00 0.00 H new ATOM 83 N SER A 7 7.369 3.091 2.623 1.00 0.00 N ATOM 84 CA SER A 7 7.165 2.896 1.189 1.00 0.00 C ATOM 85 C SER A 7 7.575 4.136 0.400 1.00 0.00 C ATOM 86 O SER A 7 8.102 5.097 0.962 1.00 0.00 O ATOM 87 CB SER A 7 5.703 2.550 0.900 1.00 0.00 C ATOM 88 OG SER A 7 4.987 3.686 0.448 1.00 0.00 O ATOM 0 H SER A 7 8.005 2.419 3.051 1.00 0.00 H new ATOM 0 HA SER A 7 7.796 2.066 0.872 1.00 0.00 H new ATOM 0 HB2 SER A 7 5.655 1.763 0.147 1.00 0.00 H new ATOM 0 HB3 SER A 7 5.234 2.157 1.802 1.00 0.00 H new ATOM 0 HG SER A 7 5.055 4.402 1.114 1.00 0.00 H new ATOM 94 N GLN A 8 7.334 4.107 -0.908 1.00 0.00 N ATOM 95 CA GLN A 8 7.679 5.227 -1.776 1.00 0.00 C ATOM 96 C GLN A 8 6.544 5.545 -2.745 1.00 0.00 C ATOM 97 O GLN A 8 6.636 6.485 -3.535 1.00 0.00 O ATOM 98 CB GLN A 8 8.957 4.915 -2.558 1.00 0.00 C ATOM 99 CG GLN A 8 10.213 4.919 -1.701 1.00 0.00 C ATOM 100 CD GLN A 8 10.816 3.537 -1.544 1.00 0.00 C ATOM 101 OE1 GLN A 8 11.042 3.069 -0.428 1.00 0.00 O ATOM 102 NE2 GLN A 8 11.079 2.875 -2.665 1.00 0.00 N ATOM 0 H GLN A 8 6.901 3.319 -1.390 1.00 0.00 H new ATOM 0 HA GLN A 8 7.845 6.101 -1.146 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.854 3.939 -3.031 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.071 5.647 -3.358 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.951 5.585 -2.148 1.00 0.00 H new ATOM 0 HG3 GLN A 8 9.975 5.322 -0.716 1.00 0.00 H new ATOM 0 HE21 GLN A 8 10.875 3.302 -3.569 1.00 0.00 H new ATOM 0 HE22 GLN A 8 11.485 1.940 -2.622 1.00 0.00 H new ATOM 111 N PHE A 9 5.473 4.758 -2.681 1.00 0.00 N ATOM 112 CA PHE A 9 4.324 4.960 -3.556 1.00 0.00 C ATOM 113 C PHE A 9 3.144 5.542 -2.786 1.00 0.00 C ATOM 114 O PHE A 9 3.205 5.715 -1.569 1.00 0.00 O ATOM 115 CB PHE A 9 3.904 3.640 -4.210 1.00 0.00 C ATOM 116 CG PHE A 9 5.044 2.700 -4.478 1.00 0.00 C ATOM 117 CD1 PHE A 9 5.863 2.876 -5.582 1.00 0.00 C ATOM 118 CD2 PHE A 9 5.294 1.636 -3.627 1.00 0.00 C ATOM 119 CE1 PHE A 9 6.908 2.007 -5.832 1.00 0.00 C ATOM 120 CE2 PHE A 9 6.337 0.765 -3.871 1.00 0.00 C ATOM 121 CZ PHE A 9 7.145 0.950 -4.976 1.00 0.00 C ATOM 0 H PHE A 9 5.378 3.976 -2.033 1.00 0.00 H new ATOM 0 HA PHE A 9 4.621 5.667 -4.331 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.180 3.142 -3.566 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.397 3.858 -5.150 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.683 3.702 -6.255 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.665 1.486 -2.762 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.539 2.155 -6.696 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.521 -0.060 -3.199 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.961 0.269 -5.170 1.00 0.00 H new ATOM 131 N GLU A 10 2.067 5.837 -3.509 1.00 0.00 N ATOM 132 CA GLU A 10 0.864 6.394 -2.903 1.00 0.00 C ATOM 133 C GLU A 10 -0.356 5.551 -3.263 1.00 0.00 C ATOM 134 O GLU A 10 -0.802 5.547 -4.411 1.00 0.00 O ATOM 135 CB GLU A 10 0.657 7.839 -3.360 1.00 0.00 C ATOM 136 CG GLU A 10 1.860 8.733 -3.111 1.00 0.00 C ATOM 137 CD GLU A 10 1.800 10.024 -3.904 1.00 0.00 C ATOM 138 OE1 GLU A 10 0.733 10.673 -3.901 1.00 0.00 O ATOM 139 OE2 GLU A 10 2.820 10.386 -4.526 1.00 0.00 O ATOM 0 H GLU A 10 2.004 5.699 -4.518 1.00 0.00 H new ATOM 0 HA GLU A 10 0.989 6.382 -1.820 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.424 7.845 -4.425 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.208 8.255 -2.843 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.921 8.966 -2.048 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.770 8.193 -3.372 1.00 0.00 H new ATOM 146 N CYS A 11 -0.882 4.832 -2.278 1.00 0.00 N ATOM 147 CA CYS A 11 -2.044 3.975 -2.490 1.00 0.00 C ATOM 148 C CYS A 11 -3.345 4.766 -2.360 1.00 0.00 C ATOM 149 O CYS A 11 -3.407 5.759 -1.637 1.00 0.00 O ATOM 150 CB CYS A 11 -2.035 2.820 -1.488 1.00 0.00 C ATOM 151 SG CYS A 11 -0.525 1.804 -1.540 1.00 0.00 S ATOM 0 H CYS A 11 -0.522 4.825 -1.324 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.988 3.575 -3.503 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.154 3.224 -0.483 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.897 2.181 -1.679 1.00 0.00 H new ATOM 156 N PRO A 12 -4.407 4.333 -3.066 1.00 0.00 N ATOM 157 CA PRO A 12 -5.706 5.002 -3.028 1.00 0.00 C ATOM 158 C PRO A 12 -6.554 4.557 -1.841 1.00 0.00 C ATOM 159 O PRO A 12 -6.095 3.798 -0.987 1.00 0.00 O ATOM 160 CB PRO A 12 -6.348 4.557 -4.338 1.00 0.00 C ATOM 161 CG PRO A 12 -5.808 3.186 -4.571 1.00 0.00 C ATOM 162 CD PRO A 12 -4.425 3.159 -3.964 1.00 0.00 C ATOM 0 HA PRO A 12 -5.614 6.083 -2.917 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.435 4.548 -4.264 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.089 5.230 -5.156 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.448 2.434 -4.110 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.768 2.961 -5.637 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.248 2.234 -3.416 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.652 3.229 -4.729 1.00 0.00 H new ATOM 170 N ASP A 13 -7.794 5.036 -1.792 1.00 0.00 N ATOM 171 CA ASP A 13 -8.706 4.690 -0.707 1.00 0.00 C ATOM 172 C ASP A 13 -9.241 3.268 -0.864 1.00 0.00 C ATOM 173 O ASP A 13 -10.139 2.851 -0.131 1.00 0.00 O ATOM 174 CB ASP A 13 -9.871 5.680 -0.660 1.00 0.00 C ATOM 175 CG ASP A 13 -9.970 6.390 0.675 1.00 0.00 C ATOM 176 OD1 ASP A 13 -10.470 5.773 1.640 1.00 0.00 O ATOM 177 OD2 ASP A 13 -9.547 7.562 0.758 1.00 0.00 O ATOM 0 H ASP A 13 -8.190 5.665 -2.491 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.148 4.743 0.228 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.750 6.418 -1.453 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.803 5.150 -0.857 1.00 0.00 H new ATOM 182 N PHE A 14 -8.691 2.531 -1.823 1.00 0.00 N ATOM 183 CA PHE A 14 -9.119 1.159 -2.071 1.00 0.00 C ATOM 184 C PHE A 14 -8.117 0.157 -1.508 1.00 0.00 C ATOM 185 O PHE A 14 -8.501 -0.842 -0.900 1.00 0.00 O ATOM 186 CB PHE A 14 -9.303 0.925 -3.573 1.00 0.00 C ATOM 187 CG PHE A 14 -10.029 2.040 -4.271 1.00 0.00 C ATOM 188 CD1 PHE A 14 -11.362 2.301 -3.990 1.00 0.00 C ATOM 189 CD2 PHE A 14 -9.379 2.828 -5.207 1.00 0.00 C ATOM 190 CE1 PHE A 14 -12.031 3.327 -4.630 1.00 0.00 C ATOM 191 CE2 PHE A 14 -10.043 3.854 -5.851 1.00 0.00 C ATOM 192 CZ PHE A 14 -11.370 4.104 -5.562 1.00 0.00 C ATOM 0 H PHE A 14 -7.949 2.860 -2.441 1.00 0.00 H new ATOM 0 HA PHE A 14 -10.072 1.009 -1.564 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.324 0.795 -4.035 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.852 -0.005 -3.723 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -11.883 1.696 -3.263 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -8.341 2.638 -5.436 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -13.069 3.521 -4.402 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.525 4.460 -6.580 1.00 0.00 H new ATOM 0 HZ PHE A 14 -11.891 4.906 -6.064 1.00 0.00 H new ATOM 202 N SER A 15 -6.832 0.426 -1.716 1.00 0.00 N ATOM 203 CA SER A 15 -5.779 -0.459 -1.229 1.00 0.00 C ATOM 204 C SER A 15 -4.839 0.276 -0.280 1.00 0.00 C ATOM 205 O SER A 15 -4.712 1.499 -0.338 1.00 0.00 O ATOM 206 CB SER A 15 -4.983 -1.034 -2.403 1.00 0.00 C ATOM 207 OG SER A 15 -5.786 -1.893 -3.193 1.00 0.00 O ATOM 0 H SER A 15 -6.495 1.248 -2.217 1.00 0.00 H new ATOM 0 HA SER A 15 -6.253 -1.274 -0.682 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.600 -0.221 -3.019 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.120 -1.583 -2.027 1.00 0.00 H new ATOM 0 HG SER A 15 -5.254 -2.245 -3.937 1.00 0.00 H new ATOM 213 N THR A 16 -4.181 -0.482 0.589 1.00 0.00 N ATOM 214 CA THR A 16 -3.248 0.089 1.551 1.00 0.00 C ATOM 215 C THR A 16 -1.805 -0.178 1.136 1.00 0.00 C ATOM 216 O THR A 16 -1.541 -1.031 0.287 1.00 0.00 O ATOM 217 CB THR A 16 -3.478 -0.484 2.963 1.00 0.00 C ATOM 218 OG1 THR A 16 -2.502 0.041 3.872 1.00 0.00 O ATOM 219 CG2 THR A 16 -3.398 -2.003 2.949 1.00 0.00 C ATOM 0 H THR A 16 -4.277 -1.496 0.647 1.00 0.00 H new ATOM 0 HA THR A 16 -3.427 1.164 1.570 1.00 0.00 H new ATOM 0 HB THR A 16 -4.475 -0.190 3.292 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.657 -0.327 4.767 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.563 -2.385 3.956 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.161 -2.401 2.280 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.412 -2.312 2.601 1.00 0.00 H new ATOM 227 N CYS A 17 -0.876 0.554 1.741 1.00 0.00 N ATOM 228 CA CYS A 17 0.541 0.395 1.435 1.00 0.00 C ATOM 229 C CYS A 17 1.142 -0.742 2.255 1.00 0.00 C ATOM 230 O CYS A 17 1.494 -0.561 3.421 1.00 0.00 O ATOM 231 CB CYS A 17 1.297 1.695 1.714 1.00 0.00 C ATOM 232 SG CYS A 17 0.234 3.174 1.781 1.00 0.00 S ATOM 0 H CYS A 17 -1.078 1.263 2.446 1.00 0.00 H new ATOM 0 HA CYS A 17 0.636 0.152 0.377 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.827 1.598 2.662 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.051 1.837 0.940 1.00 0.00 H new ATOM 237 N CYS A 18 1.252 -1.914 1.639 1.00 0.00 N ATOM 238 CA CYS A 18 1.805 -3.082 2.314 1.00 0.00 C ATOM 239 C CYS A 18 3.085 -3.557 1.633 1.00 0.00 C ATOM 240 O CYS A 18 3.464 -3.051 0.577 1.00 0.00 O ATOM 241 CB CYS A 18 0.776 -4.215 2.340 1.00 0.00 C ATOM 242 SG CYS A 18 0.269 -4.709 4.004 1.00 0.00 S ATOM 0 H CYS A 18 0.966 -2.080 0.674 1.00 0.00 H new ATOM 0 HA CYS A 18 2.049 -2.795 3.337 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.106 -3.904 1.780 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.192 -5.081 1.825 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.603 -5.670 3.925 1.00 0.00 H new ATOM 248 N VAL A 19 3.746 -4.531 2.251 1.00 0.00 N ATOM 249 CA VAL A 19 4.985 -5.081 1.711 1.00 0.00 C ATOM 250 C VAL A 19 4.730 -6.397 0.986 1.00 0.00 C ATOM 251 O VAL A 19 3.781 -7.117 1.301 1.00 0.00 O ATOM 252 CB VAL A 19 6.030 -5.311 2.821 1.00 0.00 C ATOM 253 CG1 VAL A 19 7.427 -5.418 2.228 1.00 0.00 C ATOM 254 CG2 VAL A 19 5.967 -4.198 3.856 1.00 0.00 C ATOM 0 H VAL A 19 3.444 -4.956 3.127 1.00 0.00 H new ATOM 0 HA VAL A 19 5.375 -4.349 1.004 1.00 0.00 H new ATOM 0 HB VAL A 19 5.799 -6.252 3.320 1.00 0.00 H new ATOM 0 HG11 VAL A 19 8.150 -5.580 3.027 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.463 -6.255 1.531 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.670 -4.496 1.701 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.712 -4.379 4.631 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.169 -3.241 3.374 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.974 -4.175 4.306 1.00 0.00 H new ATOM 264 N MET A 20 5.581 -6.706 0.014 1.00 0.00 N ATOM 265 CA MET A 20 5.448 -7.936 -0.758 1.00 0.00 C ATOM 266 C MET A 20 6.422 -8.998 -0.260 1.00 0.00 C ATOM 267 O MET A 20 7.252 -8.733 0.610 1.00 0.00 O ATOM 268 CB MET A 20 5.692 -7.661 -2.243 1.00 0.00 C ATOM 269 CG MET A 20 5.044 -6.379 -2.742 1.00 0.00 C ATOM 270 SD MET A 20 3.284 -6.291 -2.354 1.00 0.00 S ATOM 271 CE MET A 20 2.628 -7.530 -3.469 1.00 0.00 C ATOM 0 H MET A 20 6.371 -6.121 -0.258 1.00 0.00 H new ATOM 0 HA MET A 20 4.432 -8.309 -0.627 1.00 0.00 H new ATOM 0 HB2 MET A 20 6.766 -7.608 -2.422 1.00 0.00 H new ATOM 0 HB3 MET A 20 5.313 -8.500 -2.826 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.553 -5.523 -2.298 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.178 -6.305 -3.821 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.539 -7.519 -3.425 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.952 -7.312 -4.487 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.993 -8.514 -3.175 1.00 0.00 H new ATOM 281 N VAL A 21 6.318 -10.200 -0.819 1.00 0.00 N ATOM 282 CA VAL A 21 7.192 -11.299 -0.431 1.00 0.00 C ATOM 283 C VAL A 21 8.603 -11.087 -0.967 1.00 0.00 C ATOM 284 O VAL A 21 9.577 -11.577 -0.395 1.00 0.00 O ATOM 285 CB VAL A 21 6.664 -12.657 -0.937 1.00 0.00 C ATOM 286 CG1 VAL A 21 7.045 -13.770 0.027 1.00 0.00 C ATOM 287 CG2 VAL A 21 5.156 -12.614 -1.138 1.00 0.00 C ATOM 0 H VAL A 21 5.638 -10.436 -1.541 1.00 0.00 H new ATOM 0 HA VAL A 21 7.211 -11.314 0.659 1.00 0.00 H new ATOM 0 HB VAL A 21 7.127 -12.863 -1.902 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.664 -14.721 -0.346 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.130 -13.822 0.112 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.614 -13.566 1.007 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.809 -13.584 -1.495 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.669 -12.380 -0.191 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.908 -11.847 -1.872 1.00 0.00 H new ATOM 297 N ASP A 22 8.705 -10.352 -2.070 1.00 0.00 N ATOM 298 CA ASP A 22 9.996 -10.071 -2.689 1.00 0.00 C ATOM 299 C ASP A 22 10.817 -9.117 -1.827 1.00 0.00 C ATOM 300 O ASP A 22 12.047 -9.179 -1.814 1.00 0.00 O ATOM 301 CB ASP A 22 9.796 -9.474 -4.083 1.00 0.00 C ATOM 302 CG ASP A 22 9.037 -10.405 -5.007 1.00 0.00 C ATOM 303 OD1 ASP A 22 7.788 -10.376 -4.985 1.00 0.00 O ATOM 304 OD2 ASP A 22 9.690 -11.166 -5.752 1.00 0.00 O ATOM 0 H ASP A 22 7.908 -9.940 -2.554 1.00 0.00 H new ATOM 0 HA ASP A 22 10.541 -11.011 -2.778 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.255 -8.531 -3.997 1.00 0.00 H new ATOM 0 HB3 ASP A 22 10.768 -9.245 -4.520 1.00 0.00 H new ATOM 309 N GLY A 23 10.129 -8.235 -1.106 1.00 0.00 N ATOM 310 CA GLY A 23 10.812 -7.283 -0.250 1.00 0.00 C ATOM 311 C GLY A 23 10.417 -5.849 -0.547 1.00 0.00 C ATOM 312 O GLY A 23 10.454 -4.993 0.338 1.00 0.00 O ATOM 0 H GLY A 23 9.112 -8.164 -1.100 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.588 -7.510 0.792 1.00 0.00 H new ATOM 0 HA3 GLY A 23 11.889 -7.393 -0.376 1.00 0.00 H new ATOM 316 N SER A 24 10.039 -5.587 -1.794 1.00 0.00 N ATOM 317 CA SER A 24 9.635 -4.248 -2.205 1.00 0.00 C ATOM 318 C SER A 24 8.270 -3.892 -1.626 1.00 0.00 C ATOM 319 O SER A 24 7.616 -4.725 -0.997 1.00 0.00 O ATOM 320 CB SER A 24 9.596 -4.152 -3.731 1.00 0.00 C ATOM 321 OG SER A 24 8.642 -5.049 -4.275 1.00 0.00 O ATOM 0 H SER A 24 10.004 -6.285 -2.537 1.00 0.00 H new ATOM 0 HA SER A 24 10.369 -3.539 -1.822 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.352 -3.132 -4.028 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.582 -4.375 -4.138 1.00 0.00 H new ATOM 0 HG SER A 24 8.635 -4.967 -5.252 1.00 0.00 H new ATOM 327 N TRP A 25 7.847 -2.651 -1.840 1.00 0.00 N ATOM 328 CA TRP A 25 6.559 -2.183 -1.338 1.00 0.00 C ATOM 329 C TRP A 25 5.508 -2.193 -2.443 1.00 0.00 C ATOM 330 O TRP A 25 5.841 -2.260 -3.626 1.00 0.00 O ATOM 331 CB TRP A 25 6.694 -0.771 -0.766 1.00 0.00 C ATOM 332 CG TRP A 25 7.232 -0.742 0.631 1.00 0.00 C ATOM 333 CD1 TRP A 25 8.546 -0.697 1.001 1.00 0.00 C ATOM 334 CD2 TRP A 25 6.473 -0.755 1.845 1.00 0.00 C ATOM 335 NE1 TRP A 25 8.649 -0.680 2.371 1.00 0.00 N ATOM 336 CE2 TRP A 25 7.391 -0.715 2.912 1.00 0.00 C ATOM 337 CE3 TRP A 25 5.105 -0.795 2.134 1.00 0.00 C ATOM 338 CZ2 TRP A 25 6.985 -0.715 4.244 1.00 0.00 C ATOM 339 CZ3 TRP A 25 4.705 -0.796 3.457 1.00 0.00 C ATOM 340 CH2 TRP A 25 5.641 -0.754 4.497 1.00 0.00 C ATOM 0 H TRP A 25 8.377 -1.950 -2.358 1.00 0.00 H new ATOM 0 HA TRP A 25 6.238 -2.861 -0.547 1.00 0.00 H new ATOM 0 HB2 TRP A 25 7.350 -0.187 -1.412 1.00 0.00 H new ATOM 0 HB3 TRP A 25 5.718 -0.286 -0.781 1.00 0.00 H new ATOM 0 HD1 TRP A 25 9.382 -0.678 0.317 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.521 -0.647 2.899 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.375 -0.825 1.338 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 7.705 -0.685 5.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 3.652 -0.830 3.693 1.00 0.00 H new ATOM 0 HH2 TRP A 25 5.295 -0.752 5.520 1.00 0.00 H new ATOM 351 N GLY A 26 4.241 -2.122 -2.049 1.00 0.00 N ATOM 352 CA GLY A 26 3.163 -2.121 -3.022 1.00 0.00 C ATOM 353 C GLY A 26 1.798 -1.970 -2.379 1.00 0.00 C ATOM 354 O GLY A 26 1.657 -2.120 -1.165 1.00 0.00 O ATOM 0 H GLY A 26 3.941 -2.065 -1.076 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.319 -1.308 -3.731 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.192 -3.050 -3.592 1.00 0.00 H new ATOM 358 N CYS A 27 0.792 -1.671 -3.195 1.00 0.00 N ATOM 359 CA CYS A 27 -0.568 -1.494 -2.700 1.00 0.00 C ATOM 360 C CYS A 27 -1.360 -2.794 -2.794 1.00 0.00 C ATOM 361 O CYS A 27 -1.398 -3.435 -3.845 1.00 0.00 O ATOM 362 CB CYS A 27 -1.280 -0.393 -3.486 1.00 0.00 C ATOM 363 SG CYS A 27 -0.410 1.207 -3.476 1.00 0.00 S ATOM 0 H CYS A 27 0.893 -1.546 -4.202 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.508 -1.203 -1.651 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.405 -0.720 -4.518 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.279 -0.254 -3.073 1.00 0.00 H new ATOM 368 N CYS A 28 -1.994 -3.174 -1.688 1.00 0.00 N ATOM 369 CA CYS A 28 -2.791 -4.395 -1.643 1.00 0.00 C ATOM 370 C CYS A 28 -4.197 -4.105 -1.120 1.00 0.00 C ATOM 371 O CYS A 28 -4.364 -3.361 -0.153 1.00 0.00 O ATOM 372 CB CYS A 28 -2.110 -5.440 -0.758 1.00 0.00 C ATOM 373 SG CYS A 28 -1.121 -6.648 -1.669 1.00 0.00 S ATOM 0 H CYS A 28 -1.971 -2.653 -0.811 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.872 -4.786 -2.657 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.469 -4.930 -0.039 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.873 -5.968 -0.186 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.584 -7.487 -0.834 1.00 0.00 H new ATOM 379 N PRO A 29 -5.231 -4.691 -1.752 1.00 0.00 N ATOM 380 CA PRO A 29 -6.625 -4.487 -1.342 1.00 0.00 C ATOM 381 C PRO A 29 -6.875 -4.929 0.096 1.00 0.00 C ATOM 382 O PRO A 29 -6.344 -5.944 0.546 1.00 0.00 O ATOM 383 CB PRO A 29 -7.427 -5.356 -2.319 1.00 0.00 C ATOM 384 CG PRO A 29 -6.441 -6.321 -2.883 1.00 0.00 C ATOM 385 CD PRO A 29 -5.128 -5.593 -2.911 1.00 0.00 C ATOM 0 HA PRO A 29 -6.904 -3.434 -1.370 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -8.239 -5.875 -1.809 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -7.879 -4.751 -3.105 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -6.377 -7.219 -2.269 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.733 -6.639 -3.884 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -4.284 -6.277 -2.818 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -4.991 -5.042 -3.841 1.00 0.00 H new ATOM 393 N MET A 30 -7.689 -4.157 0.811 1.00 0.00 N ATOM 394 CA MET A 30 -8.012 -4.464 2.200 1.00 0.00 C ATOM 395 C MET A 30 -9.339 -5.216 2.294 1.00 0.00 C ATOM 396 O MET A 30 -10.262 -4.958 1.522 1.00 0.00 O ATOM 397 CB MET A 30 -8.082 -3.177 3.023 1.00 0.00 C ATOM 398 CG MET A 30 -7.028 -3.094 4.115 1.00 0.00 C ATOM 399 SD MET A 30 -7.565 -2.105 5.525 1.00 0.00 S ATOM 400 CE MET A 30 -7.031 -0.473 5.017 1.00 0.00 C ATOM 0 H MET A 30 -8.137 -3.314 0.451 1.00 0.00 H new ATOM 0 HA MET A 30 -7.224 -5.101 2.601 1.00 0.00 H new ATOM 0 HB2 MET A 30 -7.970 -2.323 2.356 1.00 0.00 H new ATOM 0 HB3 MET A 30 -9.070 -3.099 3.477 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.782 -4.100 4.454 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.115 -2.665 3.702 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.502 0.278 5.652 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.947 -0.399 5.110 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.318 -0.303 3.979 1.00 0.00 H new ATOM 410 N PRO A 31 -9.453 -6.161 3.247 1.00 0.00 N ATOM 411 CA PRO A 31 -10.676 -6.950 3.436 1.00 0.00 C ATOM 412 C PRO A 31 -11.913 -6.071 3.591 1.00 0.00 C ATOM 413 O PRO A 31 -12.165 -5.520 4.663 1.00 0.00 O ATOM 414 CB PRO A 31 -10.407 -7.725 4.728 1.00 0.00 C ATOM 415 CG PRO A 31 -8.923 -7.812 4.814 1.00 0.00 C ATOM 416 CD PRO A 31 -8.401 -6.537 4.213 1.00 0.00 C ATOM 0 HA PRO A 31 -10.884 -7.588 2.577 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -10.824 -7.210 5.593 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -10.861 -8.716 4.697 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -8.597 -7.918 5.849 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -8.550 -8.681 4.272 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -8.255 -5.766 4.969 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.439 -6.688 3.722 1.00 0.00 H new ATOM 424 N GLN A 32 -12.678 -5.945 2.509 1.00 0.00 N ATOM 425 CA GLN A 32 -13.891 -5.134 2.515 1.00 0.00 C ATOM 426 C GLN A 32 -13.590 -3.704 2.952 1.00 0.00 C ATOM 427 O GLN A 32 -12.438 -3.259 2.765 1.00 0.00 O ATOM 428 CB GLN A 32 -14.942 -5.756 3.437 1.00 0.00 C ATOM 429 CG GLN A 32 -16.358 -5.663 2.895 1.00 0.00 C ATOM 430 CD GLN A 32 -16.668 -6.750 1.885 1.00 0.00 C ATOM 431 OE1 GLN A 32 -17.245 -6.487 0.829 1.00 0.00 O ATOM 432 NE2 GLN A 32 -16.286 -7.982 2.203 1.00 0.00 N ATOM 0 H GLN A 32 -12.478 -6.395 1.616 1.00 0.00 H new ATOM 0 HA GLN A 32 -14.284 -5.106 1.499 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -14.693 -6.804 3.602 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -14.900 -5.262 4.407 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -17.065 -5.729 3.722 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -16.502 -4.688 2.429 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -15.811 -8.156 3.088 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -16.468 -8.754 1.562 1.00 0.00 H new TER 441 GLN A 32