USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 227 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.751 K(o=-0.75,f=-0.022) USER MOD Single : A 11 LYS NZ :NH3+ -157:sc= 1.16 (180deg=0.618) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -1.47 K(o=-1.5,f=-4.6!) USER MOD Single : A 19 SER OG : rot -84:sc= 1.09 USER MOD Single : A 32 GLN : amide:sc= 0.0623 K(o=0.062,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.995 -10.796 0.131 1.00 0.00 N ATOM 2 CA GLY A 1 -9.085 -10.591 -1.021 1.00 0.00 C ATOM 3 C GLY A 1 -8.457 -9.216 -1.006 1.00 0.00 C ATOM 4 O GLY A 1 -7.560 -8.946 -0.206 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.405 -11.751 0.084 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.462 -10.692 1.018 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.758 -10.090 0.101 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.301 -11.348 -1.004 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.639 -10.727 -1.950 1.00 0.00 H new ATOM 10 N LEU A 2 -8.926 -8.343 -1.882 1.00 0.00 N ATOM 11 CA LEU A 2 -8.420 -6.982 -1.958 1.00 0.00 C ATOM 12 C LEU A 2 -9.498 -5.997 -1.524 1.00 0.00 C ATOM 13 O LEU A 2 -10.613 -6.402 -1.191 1.00 0.00 O ATOM 14 CB LEU A 2 -7.966 -6.663 -3.385 1.00 0.00 C ATOM 15 CG LEU A 2 -6.896 -7.597 -3.953 1.00 0.00 C ATOM 16 CD1 LEU A 2 -6.566 -7.219 -5.388 1.00 0.00 C ATOM 17 CD2 LEU A 2 -5.644 -7.566 -3.091 1.00 0.00 C ATOM 0 H LEU A 2 -9.662 -8.555 -2.556 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.565 -6.891 -1.288 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.836 -6.692 -4.041 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.584 -5.642 -3.408 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.290 -8.613 -3.946 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.803 -7.894 -5.776 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.464 -7.297 -6.000 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.194 -6.195 -5.418 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.895 -8.237 -3.512 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.247 -6.551 -3.063 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.891 -7.887 -2.079 1.00 0.00 H new ATOM 29 N ILE A 3 -9.148 -4.709 -1.524 1.00 0.00 N ATOM 30 CA ILE A 3 -10.082 -3.631 -1.187 1.00 0.00 C ATOM 31 C ILE A 3 -10.337 -3.576 0.316 1.00 0.00 C ATOM 32 O ILE A 3 -10.944 -4.480 0.889 1.00 0.00 O ATOM 33 CB ILE A 3 -11.429 -3.771 -1.931 1.00 0.00 C ATOM 34 CG1 ILE A 3 -11.208 -3.753 -3.445 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.387 -2.658 -1.515 1.00 0.00 C ATOM 36 CD1 ILE A 3 -12.476 -3.957 -4.247 1.00 0.00 C ATOM 0 H ILE A 3 -8.210 -4.383 -1.757 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.610 -2.703 -1.509 1.00 0.00 H new ATOM 0 HB ILE A 3 -11.876 -4.728 -1.660 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.760 -2.800 -3.727 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.493 -4.532 -3.708 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.331 -2.772 -2.049 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -12.568 -2.716 -0.442 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -11.948 -1.690 -1.757 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -12.241 -3.932 -5.311 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.915 -4.922 -3.995 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -13.186 -3.164 -4.013 1.00 0.00 H new ATOM 48 N GLU A 4 -9.869 -2.512 0.955 1.00 0.00 N ATOM 49 CA GLU A 4 -10.065 -2.349 2.385 1.00 0.00 C ATOM 50 C GLU A 4 -11.321 -1.534 2.688 1.00 0.00 C ATOM 51 O GLU A 4 -11.957 -1.728 3.727 1.00 0.00 O ATOM 52 CB GLU A 4 -8.814 -1.739 3.048 1.00 0.00 C ATOM 53 CG GLU A 4 -8.126 -0.638 2.245 1.00 0.00 C ATOM 54 CD GLU A 4 -8.911 0.653 2.184 1.00 0.00 C ATOM 55 OE1 GLU A 4 -8.950 1.381 3.197 1.00 0.00 O ATOM 56 OE2 GLU A 4 -9.495 0.943 1.125 1.00 0.00 O ATOM 0 H GLU A 4 -9.354 -1.754 0.507 1.00 0.00 H new ATOM 0 HA GLU A 4 -10.215 -3.339 2.816 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.098 -1.335 4.020 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.094 -2.537 3.232 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.148 -0.438 2.684 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.953 -0.995 1.230 1.00 0.00 H new ATOM 63 N SER A 5 -11.683 -0.638 1.778 1.00 0.00 N ATOM 64 CA SER A 5 -12.894 0.160 1.927 1.00 0.00 C ATOM 65 C SER A 5 -13.218 0.901 0.633 1.00 0.00 C ATOM 66 O SER A 5 -12.757 2.022 0.423 1.00 0.00 O ATOM 67 CB SER A 5 -12.741 1.162 3.080 1.00 0.00 C ATOM 68 OG SER A 5 -13.944 1.882 3.303 1.00 0.00 O ATOM 0 H SER A 5 -11.154 -0.445 0.927 1.00 0.00 H new ATOM 0 HA SER A 5 -13.717 -0.517 2.155 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.458 0.632 3.990 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.934 1.859 2.854 1.00 0.00 H new ATOM 0 HG SER A 5 -13.816 2.511 4.044 1.00 0.00 H new ATOM 74 N ILE A 6 -14.023 0.265 -0.220 1.00 0.00 N ATOM 75 CA ILE A 6 -14.452 0.849 -1.492 1.00 0.00 C ATOM 76 C ILE A 6 -13.256 1.122 -2.402 1.00 0.00 C ATOM 77 O ILE A 6 -12.587 2.152 -2.279 1.00 0.00 O ATOM 78 CB ILE A 6 -15.262 2.147 -1.283 1.00 0.00 C ATOM 79 CG1 ILE A 6 -16.483 1.876 -0.392 1.00 0.00 C ATOM 80 CG2 ILE A 6 -15.699 2.723 -2.625 1.00 0.00 C ATOM 81 CD1 ILE A 6 -17.365 3.088 -0.175 1.00 0.00 C ATOM 0 H ILE A 6 -14.396 -0.669 -0.049 1.00 0.00 H new ATOM 0 HA ILE A 6 -15.102 0.118 -1.973 1.00 0.00 H new ATOM 0 HB ILE A 6 -14.625 2.878 -0.785 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -17.079 1.081 -0.841 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -16.140 1.510 0.576 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -16.269 3.638 -2.460 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -14.819 2.947 -3.228 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -16.322 1.997 -3.147 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -18.205 2.817 0.464 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -16.786 3.878 0.303 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -17.739 3.442 -1.135 1.00 0.00 H new ATOM 93 N ALA A 7 -13.013 0.186 -3.323 1.00 0.00 N ATOM 94 CA ALA A 7 -11.855 0.222 -4.218 1.00 0.00 C ATOM 95 C ALA A 7 -10.553 0.003 -3.451 1.00 0.00 C ATOM 96 O ALA A 7 -10.376 0.485 -2.332 1.00 0.00 O ATOM 97 CB ALA A 7 -11.810 1.527 -5.003 1.00 0.00 C ATOM 0 H ALA A 7 -13.618 -0.622 -3.469 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.963 -0.597 -4.929 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -10.940 1.527 -5.660 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -12.716 1.623 -5.601 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -11.742 2.366 -4.311 1.00 0.00 H new ATOM 103 N CYS A 8 -9.647 -0.753 -4.050 1.00 0.00 N ATOM 104 CA CYS A 8 -8.355 -1.019 -3.439 1.00 0.00 C ATOM 105 C CYS A 8 -7.454 0.199 -3.572 1.00 0.00 C ATOM 106 O CYS A 8 -7.682 1.064 -4.420 1.00 0.00 O ATOM 107 CB CYS A 8 -7.701 -2.239 -4.094 1.00 0.00 C ATOM 108 SG CYS A 8 -7.644 -2.164 -5.913 1.00 0.00 S ATOM 0 H CYS A 8 -9.783 -1.194 -4.960 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.503 -1.231 -2.380 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.685 -2.342 -3.713 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.246 -3.135 -3.795 1.00 0.00 H new ATOM 113 N ILE A 9 -6.436 0.264 -2.732 1.00 0.00 N ATOM 114 CA ILE A 9 -5.522 1.383 -2.730 1.00 0.00 C ATOM 115 C ILE A 9 -4.543 1.261 -3.889 1.00 0.00 C ATOM 116 O ILE A 9 -3.909 0.219 -4.078 1.00 0.00 O ATOM 117 CB ILE A 9 -4.769 1.481 -1.386 1.00 0.00 C ATOM 118 CG1 ILE A 9 -5.778 1.624 -0.236 1.00 0.00 C ATOM 119 CG2 ILE A 9 -3.793 2.649 -1.404 1.00 0.00 C ATOM 120 CD1 ILE A 9 -5.155 1.974 1.096 1.00 0.00 C ATOM 0 H ILE A 9 -6.224 -0.453 -2.039 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.099 2.299 -2.855 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.193 0.569 -1.233 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.504 2.394 -0.498 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.328 0.689 -0.132 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.272 2.702 -0.448 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.068 2.505 -2.205 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.339 3.577 -1.571 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.936 2.056 1.852 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.451 1.194 1.385 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.629 2.925 1.013 1.00 0.00 H new ATOM 132 N GLN A 10 -4.447 2.335 -4.661 1.00 0.00 N ATOM 133 CA GLN A 10 -3.677 2.346 -5.895 1.00 0.00 C ATOM 134 C GLN A 10 -2.181 2.329 -5.620 1.00 0.00 C ATOM 135 O GLN A 10 -1.727 2.711 -4.539 1.00 0.00 O ATOM 136 CB GLN A 10 -4.029 3.585 -6.724 1.00 0.00 C ATOM 137 CG GLN A 10 -5.506 3.693 -7.081 1.00 0.00 C ATOM 138 CD GLN A 10 -6.005 2.548 -7.951 1.00 0.00 C ATOM 139 OE1 GLN A 10 -7.171 2.162 -7.870 1.00 0.00 O ATOM 140 NE2 GLN A 10 -5.143 2.010 -8.800 1.00 0.00 N ATOM 0 H GLN A 10 -4.901 3.223 -4.448 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.933 1.445 -6.452 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.734 4.476 -6.170 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.444 3.573 -7.643 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.092 3.723 -6.163 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.678 4.636 -7.601 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -4.184 2.355 -8.840 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.438 1.251 -9.414 1.00 0.00 H new ATOM 149 N LYS A 11 -1.432 1.878 -6.617 1.00 0.00 N ATOM 150 CA LYS A 11 0.020 1.835 -6.561 1.00 0.00 C ATOM 151 C LYS A 11 0.595 3.204 -6.209 1.00 0.00 C ATOM 152 O LYS A 11 0.229 4.214 -6.810 1.00 0.00 O ATOM 153 CB LYS A 11 0.560 1.377 -7.916 1.00 0.00 C ATOM 154 CG LYS A 11 2.076 1.401 -8.026 1.00 0.00 C ATOM 155 CD LYS A 11 2.530 1.163 -9.458 1.00 0.00 C ATOM 156 CE LYS A 11 2.166 -0.230 -9.960 1.00 0.00 C ATOM 157 NZ LYS A 11 2.922 -1.299 -9.255 1.00 0.00 N ATOM 0 H LYS A 11 -1.820 1.529 -7.494 1.00 0.00 H new ATOM 0 HA LYS A 11 0.321 1.133 -5.784 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.209 0.363 -8.110 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.141 2.014 -8.695 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.453 2.363 -7.678 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.502 0.637 -7.375 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.077 1.911 -10.109 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.610 1.298 -9.521 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.097 -0.395 -9.825 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.366 -0.292 -11.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.955 -2.151 -9.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.891 -0.972 -9.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.450 -1.523 -8.356 1.00 0.00 H new ATOM 171 N GLY A 12 1.484 3.227 -5.227 1.00 0.00 N ATOM 172 CA GLY A 12 2.146 4.461 -4.849 1.00 0.00 C ATOM 173 C GLY A 12 1.463 5.173 -3.702 1.00 0.00 C ATOM 174 O GLY A 12 1.971 6.173 -3.197 1.00 0.00 O ATOM 0 H GLY A 12 1.760 2.410 -4.682 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.177 4.243 -4.571 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.182 5.126 -5.712 1.00 0.00 H new ATOM 178 N LEU A 13 0.312 4.667 -3.286 1.00 0.00 N ATOM 179 CA LEU A 13 -0.427 5.278 -2.195 1.00 0.00 C ATOM 180 C LEU A 13 -0.208 4.506 -0.897 1.00 0.00 C ATOM 181 O LEU A 13 0.073 3.302 -0.925 1.00 0.00 O ATOM 182 CB LEU A 13 -1.917 5.337 -2.531 1.00 0.00 C ATOM 183 CG LEU A 13 -2.282 6.204 -3.739 1.00 0.00 C ATOM 184 CD1 LEU A 13 -3.787 6.220 -3.945 1.00 0.00 C ATOM 185 CD2 LEU A 13 -1.755 7.622 -3.563 1.00 0.00 C ATOM 0 H LEU A 13 -0.128 3.838 -3.686 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.058 6.294 -2.057 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.272 4.323 -2.712 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.454 5.712 -1.660 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.814 5.772 -4.624 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.030 6.841 -4.808 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.141 5.204 -4.118 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.271 6.627 -3.057 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.025 8.221 -4.432 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.192 8.064 -2.668 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.670 7.597 -3.463 1.00 0.00 H new ATOM 197 N PRO A 14 -0.315 5.198 0.253 1.00 0.00 N ATOM 198 CA PRO A 14 -0.104 4.596 1.575 1.00 0.00 C ATOM 199 C PRO A 14 -1.118 3.506 1.906 1.00 0.00 C ATOM 200 O PRO A 14 -2.324 3.685 1.729 1.00 0.00 O ATOM 201 CB PRO A 14 -0.270 5.771 2.551 1.00 0.00 C ATOM 202 CG PRO A 14 -0.125 6.997 1.721 1.00 0.00 C ATOM 203 CD PRO A 14 -0.632 6.633 0.355 1.00 0.00 C ATOM 0 HA PRO A 14 0.869 4.108 1.626 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.243 5.741 3.040 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.484 5.738 3.338 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.697 7.824 2.142 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.916 7.319 1.678 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.702 6.817 0.260 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.138 7.212 -0.426 1.00 0.00 H new ATOM 211 N CYS A 15 -0.611 2.386 2.393 1.00 0.00 N ATOM 212 CA CYS A 15 -1.440 1.266 2.820 1.00 0.00 C ATOM 213 C CYS A 15 -0.835 0.644 4.073 1.00 0.00 C ATOM 214 O CYS A 15 0.284 0.984 4.451 1.00 0.00 O ATOM 215 CB CYS A 15 -1.547 0.232 1.695 1.00 0.00 C ATOM 216 SG CYS A 15 0.046 -0.253 0.953 1.00 0.00 S ATOM 0 H CYS A 15 0.390 2.225 2.505 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.445 1.619 3.050 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.037 -0.660 2.085 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.190 0.633 0.912 1.00 0.00 H new ATOM 221 N MET A 16 -1.574 -0.237 4.737 1.00 0.00 N ATOM 222 CA MET A 16 -1.066 -0.877 5.944 1.00 0.00 C ATOM 223 C MET A 16 -1.071 -2.398 5.817 1.00 0.00 C ATOM 224 O MET A 16 -0.250 -3.075 6.432 1.00 0.00 O ATOM 225 CB MET A 16 -1.871 -0.464 7.188 1.00 0.00 C ATOM 226 CG MET A 16 -1.748 1.011 7.581 1.00 0.00 C ATOM 227 SD MET A 16 -2.633 2.122 6.467 1.00 0.00 S ATOM 228 CE MET A 16 -2.369 3.696 7.278 1.00 0.00 C ATOM 0 H MET A 16 -2.515 -0.522 4.465 1.00 0.00 H new ATOM 0 HA MET A 16 -0.037 -0.537 6.065 1.00 0.00 H new ATOM 0 HB2 MET A 16 -2.923 -0.691 7.013 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.549 -1.076 8.030 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.129 1.143 8.594 1.00 0.00 H new ATOM 0 HG3 MET A 16 -0.694 1.289 7.598 1.00 0.00 H new ATOM 0 HE1 MET A 16 -2.858 4.486 6.707 1.00 0.00 H new ATOM 0 HE2 MET A 16 -2.789 3.662 8.283 1.00 0.00 H new ATOM 0 HE3 MET A 16 -1.300 3.900 7.338 1.00 0.00 H new ATOM 238 N GLU A 17 -1.984 -2.941 5.025 1.00 0.00 N ATOM 239 CA GLU A 17 -2.113 -4.386 4.899 1.00 0.00 C ATOM 240 C GLU A 17 -2.068 -4.800 3.422 1.00 0.00 C ATOM 241 O GLU A 17 -2.302 -3.972 2.541 1.00 0.00 O ATOM 242 CB GLU A 17 -3.429 -4.836 5.567 1.00 0.00 C ATOM 243 CG GLU A 17 -3.386 -6.203 6.248 1.00 0.00 C ATOM 244 CD GLU A 17 -3.157 -7.350 5.290 1.00 0.00 C ATOM 245 OE1 GLU A 17 -4.124 -7.772 4.618 1.00 0.00 O ATOM 246 OE2 GLU A 17 -2.008 -7.832 5.197 1.00 0.00 O ATOM 0 H GLU A 17 -2.644 -2.405 4.462 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.279 -4.875 5.402 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.714 -4.089 6.308 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.214 -4.851 4.811 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.593 -6.202 6.996 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.325 -6.365 6.778 1.00 0.00 H new ATOM 253 N HIS A 18 -1.749 -6.066 3.157 1.00 0.00 N ATOM 254 CA HIS A 18 -1.700 -6.594 1.789 1.00 0.00 C ATOM 255 C HIS A 18 -2.996 -6.303 1.043 1.00 0.00 C ATOM 256 O HIS A 18 -2.981 -5.772 -0.070 1.00 0.00 O ATOM 257 CB HIS A 18 -1.468 -8.117 1.795 1.00 0.00 C ATOM 258 CG HIS A 18 -0.062 -8.540 2.086 1.00 0.00 C ATOM 259 ND1 HIS A 18 0.881 -8.739 1.102 1.00 0.00 N ATOM 260 CD2 HIS A 18 0.560 -8.803 3.258 1.00 0.00 C ATOM 261 CE1 HIS A 18 2.024 -9.095 1.657 1.00 0.00 C ATOM 262 NE2 HIS A 18 1.857 -9.142 2.965 1.00 0.00 N ATOM 0 H HIS A 18 -1.519 -6.752 3.876 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.871 -6.099 1.284 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.128 -8.567 2.536 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.759 -8.518 0.824 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.118 -8.755 4.242 1.00 0.00 H new ATOM 0 HE1 HIS A 18 2.941 -9.311 1.130 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.574 -9.390 3.647 1.00 0.00 H new ATOM 271 N SER A 19 -4.109 -6.632 1.689 1.00 0.00 N ATOM 272 CA SER A 19 -5.433 -6.514 1.093 1.00 0.00 C ATOM 273 C SER A 19 -5.776 -5.074 0.699 1.00 0.00 C ATOM 274 O SER A 19 -6.615 -4.849 -0.176 1.00 0.00 O ATOM 275 CB SER A 19 -6.468 -7.065 2.073 1.00 0.00 C ATOM 276 OG SER A 19 -6.232 -6.580 3.388 1.00 0.00 O ATOM 0 H SER A 19 -4.118 -6.989 2.644 1.00 0.00 H new ATOM 0 HA SER A 19 -5.442 -7.094 0.170 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.469 -6.779 1.750 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.432 -8.154 2.071 1.00 0.00 H new ATOM 0 HG SER A 19 -5.561 -7.142 3.828 1.00 0.00 H new ATOM 282 N ASP A 20 -5.124 -4.104 1.338 1.00 0.00 N ATOM 283 CA ASP A 20 -5.355 -2.694 1.029 1.00 0.00 C ATOM 284 C ASP A 20 -4.958 -2.401 -0.410 1.00 0.00 C ATOM 285 O ASP A 20 -5.709 -1.794 -1.172 1.00 0.00 O ATOM 286 CB ASP A 20 -4.525 -1.774 1.932 1.00 0.00 C ATOM 287 CG ASP A 20 -4.805 -1.909 3.416 1.00 0.00 C ATOM 288 OD1 ASP A 20 -5.745 -2.630 3.804 1.00 0.00 O ATOM 289 OD2 ASP A 20 -4.073 -1.275 4.208 1.00 0.00 O ATOM 0 H ASP A 20 -4.434 -4.268 2.071 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.416 -2.504 1.190 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.468 -1.976 1.757 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.705 -0.741 1.636 1.00 0.00 H new ATOM 294 N CYS A 21 -3.777 -2.870 -0.768 1.00 0.00 N ATOM 295 CA CYS A 21 -3.159 -2.551 -2.048 1.00 0.00 C ATOM 296 C CYS A 21 -3.743 -3.402 -3.170 1.00 0.00 C ATOM 297 O CYS A 21 -3.946 -4.605 -3.014 1.00 0.00 O ATOM 298 CB CYS A 21 -1.643 -2.769 -1.937 1.00 0.00 C ATOM 299 SG CYS A 21 -0.740 -2.828 -3.522 1.00 0.00 S ATOM 0 H CYS A 21 -3.215 -3.485 -0.180 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.363 -1.508 -2.292 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.222 -1.969 -1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.466 -3.702 -1.403 1.00 0.00 H new ATOM 304 N CYS A 22 -4.020 -2.748 -4.298 1.00 0.00 N ATOM 305 CA CYS A 22 -4.534 -3.414 -5.496 1.00 0.00 C ATOM 306 C CYS A 22 -3.613 -4.535 -5.970 1.00 0.00 C ATOM 307 O CYS A 22 -4.054 -5.477 -6.623 1.00 0.00 O ATOM 308 CB CYS A 22 -4.712 -2.402 -6.629 1.00 0.00 C ATOM 309 SG CYS A 22 -5.954 -1.113 -6.300 1.00 0.00 S ATOM 0 H CYS A 22 -3.895 -1.742 -4.408 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.496 -3.852 -5.229 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.753 -1.923 -6.826 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.993 -2.937 -7.536 1.00 0.00 H new ATOM 314 N ARG A 23 -2.331 -4.423 -5.651 1.00 0.00 N ATOM 315 CA ARG A 23 -1.358 -5.443 -6.022 1.00 0.00 C ATOM 316 C ARG A 23 -1.443 -6.645 -5.082 1.00 0.00 C ATOM 317 O ARG A 23 -0.951 -7.727 -5.398 1.00 0.00 O ATOM 318 CB ARG A 23 0.062 -4.860 -5.996 1.00 0.00 C ATOM 319 CG ARG A 23 0.322 -3.808 -7.063 1.00 0.00 C ATOM 320 CD ARG A 23 0.474 -4.443 -8.436 1.00 0.00 C ATOM 321 NE ARG A 23 1.658 -5.301 -8.512 1.00 0.00 N ATOM 322 CZ ARG A 23 1.666 -6.522 -9.050 1.00 0.00 C ATOM 323 NH1 ARG A 23 0.547 -7.050 -9.534 1.00 0.00 N ATOM 324 NH2 ARG A 23 2.797 -7.215 -9.104 1.00 0.00 N ATOM 0 H ARG A 23 -1.939 -3.635 -5.135 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.588 -5.777 -7.034 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.244 -4.420 -5.016 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.779 -5.672 -6.120 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.500 -3.092 -7.080 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.225 -3.251 -6.815 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.415 -5.030 -8.665 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.543 -3.661 -9.192 1.00 0.00 H new ATOM 0 HE ARG A 23 2.533 -4.942 -8.129 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.325 -6.521 -9.496 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.559 -7.984 -9.944 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.659 -6.814 -8.734 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.804 -8.148 -9.515 1.00 0.00 H new ATOM 338 N GLY A 24 -2.077 -6.453 -3.930 1.00 0.00 N ATOM 339 CA GLY A 24 -2.186 -7.517 -2.949 1.00 0.00 C ATOM 340 C GLY A 24 -0.975 -7.574 -2.048 1.00 0.00 C ATOM 341 O GLY A 24 -0.840 -8.468 -1.215 1.00 0.00 O ATOM 0 H GLY A 24 -2.519 -5.575 -3.657 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.081 -7.365 -2.346 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.304 -8.472 -3.460 1.00 0.00 H new ATOM 345 N VAL A 25 -0.089 -6.613 -2.222 1.00 0.00 N ATOM 346 CA VAL A 25 1.136 -6.545 -1.456 1.00 0.00 C ATOM 347 C VAL A 25 1.459 -5.100 -1.093 1.00 0.00 C ATOM 348 O VAL A 25 1.587 -4.239 -1.962 1.00 0.00 O ATOM 349 CB VAL A 25 2.309 -7.212 -2.223 1.00 0.00 C ATOM 350 CG1 VAL A 25 2.145 -7.035 -3.721 1.00 0.00 C ATOM 351 CG2 VAL A 25 3.653 -6.664 -1.766 1.00 0.00 C ATOM 0 H VAL A 25 -0.200 -5.858 -2.899 1.00 0.00 H new ATOM 0 HA VAL A 25 0.994 -7.101 -0.529 1.00 0.00 H new ATOM 0 HB VAL A 25 2.286 -8.278 -1.996 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.979 -7.511 -4.237 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.210 -7.495 -4.042 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.128 -5.972 -3.962 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.453 -7.152 -2.323 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.688 -5.590 -1.946 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.782 -6.857 -0.701 1.00 0.00 H new ATOM 361 N CYS A 26 1.558 -4.842 0.201 1.00 0.00 N ATOM 362 CA CYS A 26 1.840 -3.508 0.698 1.00 0.00 C ATOM 363 C CYS A 26 3.223 -3.477 1.337 1.00 0.00 C ATOM 364 O CYS A 26 3.453 -4.098 2.373 1.00 0.00 O ATOM 365 CB CYS A 26 0.775 -3.100 1.719 1.00 0.00 C ATOM 366 SG CYS A 26 0.953 -1.405 2.358 1.00 0.00 S ATOM 0 H CYS A 26 1.446 -5.546 0.930 1.00 0.00 H new ATOM 0 HA CYS A 26 1.820 -2.802 -0.132 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.208 -3.200 1.259 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.808 -3.796 2.557 1.00 0.00 H new ATOM 371 N GLU A 27 4.142 -2.758 0.717 1.00 0.00 N ATOM 372 CA GLU A 27 5.520 -2.730 1.181 1.00 0.00 C ATOM 373 C GLU A 27 5.929 -1.310 1.541 1.00 0.00 C ATOM 374 O GLU A 27 5.683 -0.377 0.775 1.00 0.00 O ATOM 375 CB GLU A 27 6.445 -3.305 0.110 1.00 0.00 C ATOM 376 CG GLU A 27 6.160 -4.763 -0.210 1.00 0.00 C ATOM 377 CD GLU A 27 7.110 -5.328 -1.241 1.00 0.00 C ATOM 378 OE1 GLU A 27 8.227 -5.731 -0.863 1.00 0.00 O ATOM 379 OE2 GLU A 27 6.748 -5.368 -2.436 1.00 0.00 O ATOM 0 H GLU A 27 3.961 -2.186 -0.108 1.00 0.00 H new ATOM 0 HA GLU A 27 5.604 -3.345 2.077 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.346 -2.714 -0.801 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.479 -3.208 0.442 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.230 -5.352 0.704 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.137 -4.858 -0.573 1.00 0.00 H new ATOM 386 N ALA A 28 6.533 -1.158 2.721 1.00 0.00 N ATOM 387 CA ALA A 28 6.918 0.150 3.247 1.00 0.00 C ATOM 388 C ALA A 28 5.696 1.038 3.420 1.00 0.00 C ATOM 389 O ALA A 28 5.778 2.263 3.317 1.00 0.00 O ATOM 390 CB ALA A 28 7.946 0.817 2.347 1.00 0.00 C ATOM 0 H ALA A 28 6.768 -1.937 3.336 1.00 0.00 H new ATOM 0 HA ALA A 28 7.375 0.001 4.225 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.216 1.789 2.761 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.835 0.190 2.284 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.525 0.951 1.351 1.00 0.00 H new ATOM 396 N LEU A 29 4.564 0.395 3.685 1.00 0.00 N ATOM 397 CA LEU A 29 3.278 1.071 3.822 1.00 0.00 C ATOM 398 C LEU A 29 2.883 1.786 2.532 1.00 0.00 C ATOM 399 O LEU A 29 2.176 2.795 2.557 1.00 0.00 O ATOM 400 CB LEU A 29 3.295 2.058 4.995 1.00 0.00 C ATOM 401 CG LEU A 29 3.614 1.448 6.362 1.00 0.00 C ATOM 402 CD1 LEU A 29 3.442 2.482 7.462 1.00 0.00 C ATOM 403 CD2 LEU A 29 2.733 0.239 6.631 1.00 0.00 C ATOM 0 H LEU A 29 4.512 -0.616 3.812 1.00 0.00 H new ATOM 0 HA LEU A 29 2.530 0.305 4.027 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.029 2.835 4.783 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.322 2.545 5.052 1.00 0.00 H new ATOM 0 HG LEU A 29 4.654 1.121 6.353 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.673 2.029 8.426 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.117 3.319 7.283 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.413 2.840 7.467 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.977 -0.179 7.608 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.686 0.541 6.617 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.904 -0.514 5.862 1.00 0.00 H new ATOM 415 N PHE A 30 3.355 1.266 1.406 1.00 0.00 N ATOM 416 CA PHE A 30 2.956 1.765 0.100 1.00 0.00 C ATOM 417 C PHE A 30 2.588 0.608 -0.812 1.00 0.00 C ATOM 418 O PHE A 30 3.236 -0.441 -0.797 1.00 0.00 O ATOM 419 CB PHE A 30 4.072 2.591 -0.544 1.00 0.00 C ATOM 420 CG PHE A 30 4.261 3.950 0.067 1.00 0.00 C ATOM 421 CD1 PHE A 30 3.399 4.988 -0.247 1.00 0.00 C ATOM 422 CD2 PHE A 30 5.303 4.193 0.947 1.00 0.00 C ATOM 423 CE1 PHE A 30 3.571 6.243 0.304 1.00 0.00 C ATOM 424 CE2 PHE A 30 5.480 5.446 1.503 1.00 0.00 C ATOM 425 CZ PHE A 30 4.614 6.471 1.181 1.00 0.00 C ATOM 0 H PHE A 30 4.020 0.493 1.374 1.00 0.00 H new ATOM 0 HA PHE A 30 2.088 2.410 0.240 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.008 2.038 -0.469 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.855 2.709 -1.606 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.582 4.814 -0.931 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.984 3.395 1.201 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.892 7.044 0.050 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.295 5.623 2.189 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.751 7.451 1.614 1.00 0.00 H new ATOM 435 N CYS A 31 1.528 0.793 -1.580 1.00 0.00 N ATOM 436 CA CYS A 31 1.109 -0.201 -2.554 1.00 0.00 C ATOM 437 C CYS A 31 2.161 -0.276 -3.656 1.00 0.00 C ATOM 438 O CYS A 31 2.407 0.718 -4.346 1.00 0.00 O ATOM 439 CB CYS A 31 -0.273 0.170 -3.111 1.00 0.00 C ATOM 440 SG CYS A 31 -0.957 -0.985 -4.347 1.00 0.00 S ATOM 0 H CYS A 31 0.940 1.626 -1.548 1.00 0.00 H new ATOM 0 HA CYS A 31 1.022 -1.183 -2.089 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.974 0.241 -2.279 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.210 1.161 -3.561 1.00 0.00 H new ATOM 445 N GLN A 32 2.800 -1.441 -3.780 1.00 0.00 N ATOM 446 CA GLN A 32 3.960 -1.607 -4.659 1.00 0.00 C ATOM 447 C GLN A 32 3.649 -1.204 -6.102 1.00 0.00 C ATOM 448 O GLN A 32 4.476 -0.479 -6.701 1.00 0.00 O ATOM 449 CB GLN A 32 4.500 -3.047 -4.618 1.00 0.00 C ATOM 450 CG GLN A 32 3.565 -4.080 -5.211 1.00 0.00 C ATOM 451 CD GLN A 32 4.285 -5.347 -5.636 1.00 0.00 C ATOM 452 OE1 GLN A 32 3.883 -6.008 -6.594 1.00 0.00 O ATOM 453 NE2 GLN A 32 5.339 -5.708 -4.921 1.00 0.00 N ATOM 454 OXT GLN A 32 2.582 -1.585 -6.625 1.00 0.00 O ATOM 0 H GLN A 32 2.532 -2.288 -3.280 1.00 0.00 H new ATOM 0 HA GLN A 32 4.732 -0.937 -4.280 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.449 -3.082 -5.154 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.709 -3.315 -3.582 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.797 -4.331 -4.479 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.055 -3.650 -6.073 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.642 -5.134 -4.134 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.848 -6.560 -5.157 1.00 0.00 H new TER 463 GLN A 32