USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=6 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+ 178:sc= 1.27 (180deg=1.25) USER MOD Single : A 5 SER OG : rot 23:sc= 0.0324 USER MOD Single : A 10 GLN :FLIP amide:sc= 0 F(o=-0.66,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 167:sc= -0.0213 (180deg=-0.186) USER MOD Single : A 16 MET CE :methyl 134:sc= -0.16 (180deg=-0.74) USER MOD Single : A 18 HIS : no HD1:sc= -1.14 K(o=-1.1,f=-3.8!) USER MOD Single : A 19 SER OG : rot 139:sc= 1.27 USER MOD Single : A 32 GLN : amide:sc= -0.0202 X(o=-0.02,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.192 3.986 -4.116 1.00 0.00 N ATOM 2 CA GLY A 1 -9.967 4.222 -2.872 1.00 0.00 C ATOM 3 C GLY A 1 -9.117 4.030 -1.635 1.00 0.00 C ATOM 4 O GLY A 1 -7.890 4.096 -1.711 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.817 4.094 -4.940 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.416 4.675 -4.177 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.799 3.023 -4.103 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.371 5.234 -2.882 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.817 3.540 -2.838 1.00 0.00 H new ATOM 10 N LEU A 2 -9.760 3.788 -0.499 1.00 0.00 N ATOM 11 CA LEU A 2 -9.042 3.569 0.753 1.00 0.00 C ATOM 12 C LEU A 2 -9.547 2.310 1.447 1.00 0.00 C ATOM 13 O LEU A 2 -9.522 2.205 2.675 1.00 0.00 O ATOM 14 CB LEU A 2 -9.159 4.781 1.694 1.00 0.00 C ATOM 15 CG LEU A 2 -10.579 5.202 2.090 1.00 0.00 C ATOM 16 CD1 LEU A 2 -10.551 5.967 3.404 1.00 0.00 C ATOM 17 CD2 LEU A 2 -11.205 6.068 1.005 1.00 0.00 C ATOM 0 H LEU A 2 -10.776 3.738 -0.418 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.988 3.438 0.508 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.601 4.562 2.604 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.671 5.631 1.218 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.182 4.302 2.211 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.565 6.261 3.675 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.136 5.332 4.186 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.932 6.858 3.293 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -12.212 6.356 1.305 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.600 6.963 0.859 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.251 5.506 0.072 1.00 0.00 H new ATOM 29 N ILE A 3 -9.998 1.354 0.651 1.00 0.00 N ATOM 30 CA ILE A 3 -10.500 0.095 1.177 1.00 0.00 C ATOM 31 C ILE A 3 -9.829 -1.078 0.477 1.00 0.00 C ATOM 32 O ILE A 3 -9.114 -0.894 -0.504 1.00 0.00 O ATOM 33 CB ILE A 3 -12.035 -0.012 1.031 1.00 0.00 C ATOM 34 CG1 ILE A 3 -12.474 0.315 -0.398 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.725 0.909 2.028 1.00 0.00 C ATOM 36 CD1 ILE A 3 -13.975 0.254 -0.602 1.00 0.00 C ATOM 0 H ILE A 3 -10.027 1.427 -0.366 1.00 0.00 H new ATOM 0 HA ILE A 3 -10.260 0.065 2.240 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.328 -1.040 1.245 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -12.121 1.313 -0.658 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -11.994 -0.382 -1.085 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.806 0.824 1.914 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -12.443 0.624 3.042 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.421 1.939 1.843 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -14.212 0.497 -1.638 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -14.333 -0.750 -0.374 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -14.461 0.971 0.059 1.00 0.00 H new ATOM 48 N GLU A 4 -10.059 -2.277 0.987 1.00 0.00 N ATOM 49 CA GLU A 4 -9.372 -3.464 0.494 1.00 0.00 C ATOM 50 C GLU A 4 -10.248 -4.271 -0.458 1.00 0.00 C ATOM 51 O GLU A 4 -9.958 -5.431 -0.750 1.00 0.00 O ATOM 52 CB GLU A 4 -8.940 -4.341 1.672 1.00 0.00 C ATOM 53 CG GLU A 4 -10.101 -4.838 2.515 1.00 0.00 C ATOM 54 CD GLU A 4 -9.651 -5.681 3.683 1.00 0.00 C ATOM 55 OE1 GLU A 4 -9.492 -6.905 3.509 1.00 0.00 O ATOM 56 OE2 GLU A 4 -9.460 -5.124 4.783 1.00 0.00 O ATOM 0 H GLU A 4 -10.718 -2.456 1.745 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.494 -3.133 -0.062 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.384 -5.198 1.292 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.258 -3.774 2.306 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.668 -3.984 2.885 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.776 -5.422 1.889 1.00 0.00 H new ATOM 63 N SER A 5 -11.312 -3.658 -0.944 1.00 0.00 N ATOM 64 CA SER A 5 -12.222 -4.331 -1.857 1.00 0.00 C ATOM 65 C SER A 5 -12.824 -3.335 -2.837 1.00 0.00 C ATOM 66 O SER A 5 -13.287 -2.268 -2.431 1.00 0.00 O ATOM 67 CB SER A 5 -13.326 -5.054 -1.075 1.00 0.00 C ATOM 68 OG SER A 5 -14.004 -4.166 -0.197 1.00 0.00 O ATOM 0 H SER A 5 -11.568 -2.696 -0.723 1.00 0.00 H new ATOM 0 HA SER A 5 -11.660 -5.073 -2.424 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.039 -5.495 -1.772 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.892 -5.874 -0.503 1.00 0.00 H new ATOM 0 HG SER A 5 -13.892 -3.245 -0.513 1.00 0.00 H new ATOM 74 N ILE A 6 -12.800 -3.687 -4.122 1.00 0.00 N ATOM 75 CA ILE A 6 -13.338 -2.835 -5.183 1.00 0.00 C ATOM 76 C ILE A 6 -12.495 -1.569 -5.338 1.00 0.00 C ATOM 77 O ILE A 6 -11.637 -1.483 -6.218 1.00 0.00 O ATOM 78 CB ILE A 6 -14.815 -2.457 -4.921 1.00 0.00 C ATOM 79 CG1 ILE A 6 -15.677 -3.721 -4.777 1.00 0.00 C ATOM 80 CG2 ILE A 6 -15.346 -1.581 -6.046 1.00 0.00 C ATOM 81 CD1 ILE A 6 -17.139 -3.439 -4.492 1.00 0.00 C ATOM 0 H ILE A 6 -12.409 -4.568 -4.457 1.00 0.00 H new ATOM 0 HA ILE A 6 -13.296 -3.408 -6.110 1.00 0.00 H new ATOM 0 HB ILE A 6 -14.866 -1.895 -3.988 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -15.602 -4.306 -5.694 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -15.272 -4.335 -3.973 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -16.386 -1.324 -5.847 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -14.752 -0.669 -6.108 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -15.280 -2.122 -6.990 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -17.681 -4.381 -4.404 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -17.227 -2.881 -3.560 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -17.562 -2.852 -5.307 1.00 0.00 H new ATOM 93 N ALA A 7 -12.715 -0.610 -4.454 1.00 0.00 N ATOM 94 CA ALA A 7 -11.979 0.642 -4.477 1.00 0.00 C ATOM 95 C ALA A 7 -10.715 0.525 -3.640 1.00 0.00 C ATOM 96 O ALA A 7 -10.525 1.247 -2.658 1.00 0.00 O ATOM 97 CB ALA A 7 -12.851 1.780 -3.983 1.00 0.00 C ATOM 0 H ALA A 7 -13.404 -0.677 -3.705 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.690 0.859 -5.505 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -12.283 2.710 -4.007 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -13.727 1.873 -4.625 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -13.171 1.576 -2.961 1.00 0.00 H new ATOM 103 N CYS A 8 -9.863 -0.395 -4.046 1.00 0.00 N ATOM 104 CA CYS A 8 -8.613 -0.672 -3.353 1.00 0.00 C ATOM 105 C CYS A 8 -7.669 0.527 -3.416 1.00 0.00 C ATOM 106 O CYS A 8 -7.923 1.503 -4.132 1.00 0.00 O ATOM 107 CB CYS A 8 -7.950 -1.896 -3.984 1.00 0.00 C ATOM 108 SG CYS A 8 -7.902 -1.844 -5.805 1.00 0.00 S ATOM 0 H CYS A 8 -10.016 -0.977 -4.870 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.831 -0.869 -2.303 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.932 -1.983 -3.605 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.485 -2.792 -3.669 1.00 0.00 H new ATOM 113 N ILE A 9 -6.592 0.458 -2.653 1.00 0.00 N ATOM 114 CA ILE A 9 -5.578 1.487 -2.677 1.00 0.00 C ATOM 115 C ILE A 9 -4.577 1.178 -3.777 1.00 0.00 C ATOM 116 O ILE A 9 -3.937 0.125 -3.772 1.00 0.00 O ATOM 117 CB ILE A 9 -4.861 1.598 -1.318 1.00 0.00 C ATOM 118 CG1 ILE A 9 -5.888 1.879 -0.214 1.00 0.00 C ATOM 119 CG2 ILE A 9 -3.802 2.690 -1.368 1.00 0.00 C ATOM 120 CD1 ILE A 9 -5.282 2.184 1.138 1.00 0.00 C ATOM 0 H ILE A 9 -6.400 -0.307 -2.006 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.058 2.445 -2.875 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.361 0.655 -1.096 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.510 2.721 -0.518 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.546 1.015 -0.118 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.303 2.758 -0.401 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.069 2.451 -2.139 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.274 3.645 -1.600 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.077 2.370 1.860 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.684 1.335 1.469 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.647 3.067 1.061 1.00 0.00 H new ATOM 132 N GLN A 10 -4.465 2.095 -4.723 1.00 0.00 N ATOM 133 CA GLN A 10 -3.697 1.854 -5.934 1.00 0.00 C ATOM 134 C GLN A 10 -2.199 1.973 -5.697 1.00 0.00 C ATOM 135 O GLN A 10 -1.746 2.506 -4.681 1.00 0.00 O ATOM 136 CB GLN A 10 -4.120 2.821 -7.047 1.00 0.00 C ATOM 137 CG GLN A 10 -3.777 4.272 -6.765 1.00 0.00 C ATOM 138 CD GLN A 10 -3.994 5.173 -7.967 1.00 0.00 C ATOM 139 OE1 GLN A 10 -4.912 4.792 -8.845 1.00 0.00 O flip ATOM 140 NE2 GLN A 10 -3.328 6.197 -8.113 1.00 0.00 N flip ATOM 0 H GLN A 10 -4.898 3.017 -4.676 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.909 0.830 -6.242 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.641 2.519 -7.978 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.196 2.735 -7.200 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.386 4.629 -5.934 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.736 4.340 -6.449 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.631 6.456 -7.415 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.473 6.787 -8.932 1.00 0.00 H new ATOM 149 N LYS A 11 -1.453 1.443 -6.655 1.00 0.00 N ATOM 150 CA LYS A 11 -0.004 1.532 -6.688 1.00 0.00 C ATOM 151 C LYS A 11 0.476 2.962 -6.447 1.00 0.00 C ATOM 152 O LYS A 11 0.032 3.899 -7.112 1.00 0.00 O ATOM 153 CB LYS A 11 0.482 1.042 -8.052 1.00 0.00 C ATOM 154 CG LYS A 11 1.966 1.249 -8.297 1.00 0.00 C ATOM 155 CD LYS A 11 2.358 0.884 -9.722 1.00 0.00 C ATOM 156 CE LYS A 11 1.707 1.806 -10.747 1.00 0.00 C ATOM 157 NZ LYS A 11 2.121 3.226 -10.570 1.00 0.00 N ATOM 0 H LYS A 11 -1.846 0.930 -7.444 1.00 0.00 H new ATOM 0 HA LYS A 11 0.405 0.911 -5.891 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.255 -0.020 -8.146 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.079 1.558 -8.831 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.225 2.290 -8.104 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.539 0.643 -7.595 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.442 0.936 -9.824 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.068 -0.147 -9.925 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.972 1.475 -11.751 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.623 1.732 -10.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.838 3.777 -11.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.661 3.619 -9.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.154 3.275 -10.456 1.00 0.00 H new ATOM 171 N GLY A 12 1.382 3.117 -5.495 1.00 0.00 N ATOM 172 CA GLY A 12 1.964 4.415 -5.228 1.00 0.00 C ATOM 173 C GLY A 12 1.335 5.119 -4.042 1.00 0.00 C ATOM 174 O GLY A 12 1.754 6.218 -3.678 1.00 0.00 O ATOM 0 H GLY A 12 1.726 2.364 -4.900 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.032 4.297 -5.047 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.858 5.043 -6.113 1.00 0.00 H new ATOM 178 N LEU A 13 0.330 4.502 -3.439 1.00 0.00 N ATOM 179 CA LEU A 13 -0.350 5.102 -2.304 1.00 0.00 C ATOM 180 C LEU A 13 -0.173 4.251 -1.045 1.00 0.00 C ATOM 181 O LEU A 13 0.065 3.043 -1.134 1.00 0.00 O ATOM 182 CB LEU A 13 -1.832 5.288 -2.627 1.00 0.00 C ATOM 183 CG LEU A 13 -2.127 6.226 -3.801 1.00 0.00 C ATOM 184 CD1 LEU A 13 -3.623 6.408 -3.976 1.00 0.00 C ATOM 185 CD2 LEU A 13 -1.445 7.572 -3.597 1.00 0.00 C ATOM 0 H LEU A 13 -0.031 3.589 -3.716 1.00 0.00 H new ATOM 0 HA LEU A 13 0.095 6.078 -2.109 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.266 4.312 -2.844 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.336 5.671 -1.740 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.728 5.774 -4.709 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.812 7.078 -4.815 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.087 5.441 -4.172 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.046 6.836 -3.067 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.667 8.224 -4.442 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.812 8.030 -2.679 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.367 7.426 -3.524 1.00 0.00 H new ATOM 197 N PRO A 14 -0.264 4.884 0.142 1.00 0.00 N ATOM 198 CA PRO A 14 -0.054 4.209 1.429 1.00 0.00 C ATOM 199 C PRO A 14 -1.125 3.170 1.749 1.00 0.00 C ATOM 200 O PRO A 14 -2.318 3.406 1.560 1.00 0.00 O ATOM 201 CB PRO A 14 -0.113 5.343 2.465 1.00 0.00 C ATOM 202 CG PRO A 14 -0.026 6.611 1.691 1.00 0.00 C ATOM 203 CD PRO A 14 -0.571 6.313 0.324 1.00 0.00 C ATOM 0 HA PRO A 14 0.887 3.659 1.421 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.039 5.299 3.039 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.708 5.264 3.177 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.601 7.401 2.174 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.005 6.959 1.630 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.642 6.505 0.267 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.096 6.927 -0.441 1.00 0.00 H new ATOM 211 N CYS A 15 -0.682 2.027 2.252 1.00 0.00 N ATOM 212 CA CYS A 15 -1.573 0.958 2.679 1.00 0.00 C ATOM 213 C CYS A 15 -0.963 0.237 3.875 1.00 0.00 C ATOM 214 O CYS A 15 0.220 -0.098 3.866 1.00 0.00 O ATOM 215 CB CYS A 15 -1.818 -0.026 1.534 1.00 0.00 C ATOM 216 SG CYS A 15 -0.298 -0.658 0.754 1.00 0.00 S ATOM 0 H CYS A 15 0.308 1.814 2.376 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.532 1.388 2.968 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.397 -0.869 1.912 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.427 0.463 0.774 1.00 0.00 H new ATOM 221 N MET A 16 -1.759 0.013 4.911 1.00 0.00 N ATOM 222 CA MET A 16 -1.235 -0.573 6.142 1.00 0.00 C ATOM 223 C MET A 16 -1.369 -2.091 6.141 1.00 0.00 C ATOM 224 O MET A 16 -0.626 -2.784 6.839 1.00 0.00 O ATOM 225 CB MET A 16 -1.918 0.026 7.378 1.00 0.00 C ATOM 226 CG MET A 16 -1.772 1.541 7.482 1.00 0.00 C ATOM 227 SD MET A 16 -2.392 2.195 9.042 1.00 0.00 S ATOM 228 CE MET A 16 -1.235 1.465 10.199 1.00 0.00 C ATOM 0 H MET A 16 -2.757 0.224 4.928 1.00 0.00 H new ATOM 0 HA MET A 16 -0.173 -0.330 6.187 1.00 0.00 H new ATOM 0 HB2 MET A 16 -2.978 -0.228 7.356 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.499 -0.433 8.273 1.00 0.00 H new ATOM 0 HG2 MET A 16 -0.721 1.809 7.373 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.308 2.011 6.657 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.897 2.225 10.904 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.725 0.658 10.743 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.378 1.068 9.655 1.00 0.00 H new ATOM 238 N GLU A 17 -2.308 -2.606 5.364 1.00 0.00 N ATOM 239 CA GLU A 17 -2.444 -4.043 5.191 1.00 0.00 C ATOM 240 C GLU A 17 -2.355 -4.363 3.705 1.00 0.00 C ATOM 241 O GLU A 17 -2.859 -3.616 2.868 1.00 0.00 O ATOM 242 CB GLU A 17 -3.774 -4.551 5.782 1.00 0.00 C ATOM 243 CG GLU A 17 -3.876 -6.073 5.844 1.00 0.00 C ATOM 244 CD GLU A 17 -5.179 -6.563 6.445 1.00 0.00 C ATOM 245 OE1 GLU A 17 -5.360 -6.436 7.672 1.00 0.00 O ATOM 246 OE2 GLU A 17 -6.020 -7.099 5.694 1.00 0.00 O ATOM 0 H GLU A 17 -2.987 -2.051 4.843 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.641 -4.550 5.726 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.893 -4.146 6.787 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.599 -4.164 5.183 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.773 -6.478 4.837 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.044 -6.462 6.431 1.00 0.00 H new ATOM 253 N HIS A 18 -1.681 -5.468 3.393 1.00 0.00 N ATOM 254 CA HIS A 18 -1.462 -5.901 2.010 1.00 0.00 C ATOM 255 C HIS A 18 -2.772 -5.995 1.234 1.00 0.00 C ATOM 256 O HIS A 18 -2.792 -5.787 0.024 1.00 0.00 O ATOM 257 CB HIS A 18 -0.750 -7.260 1.975 1.00 0.00 C ATOM 258 CG HIS A 18 0.736 -7.186 2.161 1.00 0.00 C ATOM 259 ND1 HIS A 18 1.633 -7.676 1.234 1.00 0.00 N ATOM 260 CD2 HIS A 18 1.484 -6.683 3.169 1.00 0.00 C ATOM 261 CE1 HIS A 18 2.865 -7.473 1.665 1.00 0.00 C ATOM 262 NE2 HIS A 18 2.799 -6.873 2.835 1.00 0.00 N ATOM 0 H HIS A 18 -1.271 -6.090 4.090 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.834 -5.148 1.534 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.170 -7.897 2.754 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.961 -7.742 1.021 1.00 0.00 H new ATOM 0 HD2 HIS A 18 1.113 -6.218 4.070 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.771 -7.751 1.147 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.599 -6.594 3.402 1.00 0.00 H new ATOM 271 N SER A 19 -3.851 -6.305 1.940 1.00 0.00 N ATOM 272 CA SER A 19 -5.171 -6.435 1.334 1.00 0.00 C ATOM 273 C SER A 19 -5.648 -5.118 0.723 1.00 0.00 C ATOM 274 O SER A 19 -6.394 -5.116 -0.257 1.00 0.00 O ATOM 275 CB SER A 19 -6.173 -6.889 2.390 1.00 0.00 C ATOM 276 OG SER A 19 -5.634 -7.918 3.202 1.00 0.00 O ATOM 0 H SER A 19 -3.837 -6.473 2.946 1.00 0.00 H new ATOM 0 HA SER A 19 -5.099 -7.172 0.535 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.456 -6.041 3.014 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.081 -7.245 1.904 1.00 0.00 H new ATOM 0 HG SER A 19 -5.881 -7.760 4.137 1.00 0.00 H new ATOM 282 N ASP A 20 -5.218 -4.000 1.305 1.00 0.00 N ATOM 283 CA ASP A 20 -5.672 -2.682 0.865 1.00 0.00 C ATOM 284 C ASP A 20 -5.150 -2.367 -0.528 1.00 0.00 C ATOM 285 O ASP A 20 -5.860 -1.797 -1.355 1.00 0.00 O ATOM 286 CB ASP A 20 -5.220 -1.587 1.834 1.00 0.00 C ATOM 287 CG ASP A 20 -5.803 -1.736 3.224 1.00 0.00 C ATOM 288 OD1 ASP A 20 -7.036 -1.617 3.378 1.00 0.00 O ATOM 289 OD2 ASP A 20 -5.025 -1.951 4.180 1.00 0.00 O ATOM 0 H ASP A 20 -4.557 -3.980 2.081 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.762 -2.706 0.844 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.132 -1.598 1.901 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.505 -0.615 1.431 1.00 0.00 H new ATOM 294 N CYS A 21 -3.908 -2.748 -0.777 1.00 0.00 N ATOM 295 CA CYS A 21 -3.267 -2.508 -2.068 1.00 0.00 C ATOM 296 C CYS A 21 -3.943 -3.318 -3.168 1.00 0.00 C ATOM 297 O CYS A 21 -4.216 -4.509 -3.008 1.00 0.00 O ATOM 298 CB CYS A 21 -1.777 -2.864 -1.979 1.00 0.00 C ATOM 299 SG CYS A 21 -0.910 -3.019 -3.581 1.00 0.00 S ATOM 0 H CYS A 21 -3.316 -3.229 -0.099 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.368 -1.452 -2.318 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.274 -2.101 -1.385 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.678 -3.806 -1.439 1.00 0.00 H new ATOM 304 N CYS A 22 -4.222 -2.644 -4.280 1.00 0.00 N ATOM 305 CA CYS A 22 -4.855 -3.260 -5.445 1.00 0.00 C ATOM 306 C CYS A 22 -4.086 -4.478 -5.956 1.00 0.00 C ATOM 307 O CYS A 22 -4.679 -5.382 -6.538 1.00 0.00 O ATOM 308 CB CYS A 22 -4.999 -2.240 -6.575 1.00 0.00 C ATOM 309 SG CYS A 22 -6.162 -0.885 -6.217 1.00 0.00 S ATOM 0 H CYS A 22 -4.015 -1.652 -4.400 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.839 -3.601 -5.122 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.019 -1.815 -6.792 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.328 -2.757 -7.476 1.00 0.00 H new ATOM 314 N ARG A 23 -2.770 -4.501 -5.759 1.00 0.00 N ATOM 315 CA ARG A 23 -1.973 -5.644 -6.193 1.00 0.00 C ATOM 316 C ARG A 23 -1.751 -6.631 -5.049 1.00 0.00 C ATOM 317 O ARG A 23 -1.102 -7.662 -5.223 1.00 0.00 O ATOM 318 CB ARG A 23 -0.635 -5.192 -6.791 1.00 0.00 C ATOM 319 CG ARG A 23 -0.798 -4.382 -8.067 1.00 0.00 C ATOM 320 CD ARG A 23 0.421 -4.491 -8.978 1.00 0.00 C ATOM 321 NE ARG A 23 1.611 -3.833 -8.434 1.00 0.00 N ATOM 322 CZ ARG A 23 2.839 -4.014 -8.917 1.00 0.00 C ATOM 323 NH1 ARG A 23 3.062 -4.891 -9.888 1.00 0.00 N ATOM 324 NH2 ARG A 23 3.843 -3.321 -8.415 1.00 0.00 N ATOM 0 H ARG A 23 -2.240 -3.754 -5.309 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.534 -6.157 -6.974 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.097 -4.595 -6.054 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.022 -6.069 -7.000 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.682 -4.726 -8.603 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.967 -3.336 -7.812 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.644 -5.544 -9.151 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.182 -4.052 -9.947 1.00 0.00 H new ATOM 0 HE ARG A 23 1.493 -3.201 -7.642 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.289 -5.434 -10.272 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.006 -5.021 -10.250 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.676 -2.653 -7.663 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.787 -3.453 -8.779 1.00 0.00 H new ATOM 338 N GLY A 24 -2.297 -6.311 -3.882 1.00 0.00 N ATOM 339 CA GLY A 24 -2.227 -7.211 -2.746 1.00 0.00 C ATOM 340 C GLY A 24 -0.871 -7.219 -2.072 1.00 0.00 C ATOM 341 O GLY A 24 -0.601 -8.063 -1.219 1.00 0.00 O ATOM 0 H GLY A 24 -2.791 -5.437 -3.701 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.986 -6.925 -2.017 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.467 -8.222 -3.076 1.00 0.00 H new ATOM 345 N VAL A 25 -0.016 -6.281 -2.437 1.00 0.00 N ATOM 346 CA VAL A 25 1.324 -6.231 -1.883 1.00 0.00 C ATOM 347 C VAL A 25 1.688 -4.823 -1.417 1.00 0.00 C ATOM 348 O VAL A 25 1.754 -3.880 -2.204 1.00 0.00 O ATOM 349 CB VAL A 25 2.366 -6.767 -2.893 1.00 0.00 C ATOM 350 CG1 VAL A 25 2.067 -6.266 -4.295 1.00 0.00 C ATOM 351 CG2 VAL A 25 3.787 -6.402 -2.471 1.00 0.00 C ATOM 0 H VAL A 25 -0.225 -5.546 -3.112 1.00 0.00 H new ATOM 0 HA VAL A 25 1.338 -6.880 -1.008 1.00 0.00 H new ATOM 0 HB VAL A 25 2.294 -7.855 -2.900 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.813 -6.656 -4.988 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.077 -6.605 -4.599 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.096 -5.176 -4.306 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.495 -6.793 -3.201 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.883 -5.318 -2.417 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.999 -6.834 -1.493 1.00 0.00 H new ATOM 361 N CYS A 26 1.912 -4.702 -0.118 1.00 0.00 N ATOM 362 CA CYS A 26 2.279 -3.437 0.496 1.00 0.00 C ATOM 363 C CYS A 26 3.689 -3.522 1.064 1.00 0.00 C ATOM 364 O CYS A 26 3.978 -4.394 1.879 1.00 0.00 O ATOM 365 CB CYS A 26 1.290 -3.084 1.616 1.00 0.00 C ATOM 366 SG CYS A 26 -0.382 -2.665 1.036 1.00 0.00 S ATOM 0 H CYS A 26 1.844 -5.479 0.540 1.00 0.00 H new ATOM 0 HA CYS A 26 2.246 -2.658 -0.265 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.222 -3.927 2.304 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.687 -2.242 2.183 1.00 0.00 H new ATOM 371 N GLU A 27 4.565 -2.640 0.610 1.00 0.00 N ATOM 372 CA GLU A 27 5.923 -2.582 1.128 1.00 0.00 C ATOM 373 C GLU A 27 6.229 -1.164 1.584 1.00 0.00 C ATOM 374 O GLU A 27 5.950 -0.205 0.860 1.00 0.00 O ATOM 375 CB GLU A 27 6.925 -3.038 0.067 1.00 0.00 C ATOM 376 CG GLU A 27 6.694 -4.468 -0.401 1.00 0.00 C ATOM 377 CD GLU A 27 7.753 -4.943 -1.368 1.00 0.00 C ATOM 378 OE1 GLU A 27 7.789 -4.442 -2.508 1.00 0.00 O ATOM 379 OE2 GLU A 27 8.556 -5.824 -0.992 1.00 0.00 O ATOM 0 H GLU A 27 4.360 -1.954 -0.116 1.00 0.00 H new ATOM 0 HA GLU A 27 6.010 -3.257 1.980 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.866 -2.368 -0.791 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.934 -2.953 0.469 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.674 -5.131 0.464 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.716 -4.537 -0.877 1.00 0.00 H new ATOM 386 N ALA A 28 6.782 -1.041 2.792 1.00 0.00 N ATOM 387 CA ALA A 28 6.992 0.253 3.437 1.00 0.00 C ATOM 388 C ALA A 28 5.660 0.962 3.638 1.00 0.00 C ATOM 389 O ALA A 28 5.592 2.191 3.705 1.00 0.00 O ATOM 390 CB ALA A 28 7.952 1.119 2.638 1.00 0.00 C ATOM 0 H ALA A 28 7.096 -1.836 3.349 1.00 0.00 H new ATOM 0 HA ALA A 28 7.444 0.078 4.413 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.087 2.075 3.144 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.914 0.614 2.554 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.544 1.291 1.642 1.00 0.00 H new ATOM 396 N LEU A 29 4.609 0.153 3.748 1.00 0.00 N ATOM 397 CA LEU A 29 3.239 0.632 3.887 1.00 0.00 C ATOM 398 C LEU A 29 2.787 1.396 2.644 1.00 0.00 C ATOM 399 O LEU A 29 1.987 2.328 2.731 1.00 0.00 O ATOM 400 CB LEU A 29 3.079 1.500 5.138 1.00 0.00 C ATOM 401 CG LEU A 29 3.500 0.836 6.452 1.00 0.00 C ATOM 402 CD1 LEU A 29 3.176 1.737 7.634 1.00 0.00 C ATOM 403 CD2 LEU A 29 2.826 -0.517 6.609 1.00 0.00 C ATOM 0 H LEU A 29 4.687 -0.864 3.743 1.00 0.00 H new ATOM 0 HA LEU A 29 2.599 -0.244 3.996 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.664 2.410 5.006 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.035 1.801 5.220 1.00 0.00 H new ATOM 0 HG LEU A 29 4.578 0.679 6.426 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.482 1.248 8.559 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.710 2.681 7.529 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.103 1.928 7.663 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.138 -0.972 7.549 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.744 -0.386 6.611 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.112 -1.164 5.780 1.00 0.00 H new ATOM 415 N PHE A 30 3.314 1.000 1.492 1.00 0.00 N ATOM 416 CA PHE A 30 2.877 1.542 0.213 1.00 0.00 C ATOM 417 C PHE A 30 2.554 0.414 -0.754 1.00 0.00 C ATOM 418 O PHE A 30 3.249 -0.605 -0.788 1.00 0.00 O ATOM 419 CB PHE A 30 3.951 2.444 -0.403 1.00 0.00 C ATOM 420 CG PHE A 30 4.097 3.778 0.270 1.00 0.00 C ATOM 421 CD1 PHE A 30 3.305 4.848 -0.116 1.00 0.00 C ATOM 422 CD2 PHE A 30 5.025 3.968 1.280 1.00 0.00 C ATOM 423 CE1 PHE A 30 3.437 6.080 0.494 1.00 0.00 C ATOM 424 CE2 PHE A 30 5.162 5.198 1.893 1.00 0.00 C ATOM 425 CZ PHE A 30 4.366 6.256 1.499 1.00 0.00 C ATOM 0 H PHE A 30 4.051 0.299 1.418 1.00 0.00 H new ATOM 0 HA PHE A 30 1.982 2.138 0.394 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.909 1.925 -0.367 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.715 2.605 -1.455 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.577 4.717 -0.903 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.649 3.144 1.592 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.813 6.906 0.184 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.890 5.332 2.679 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.471 7.219 1.977 1.00 0.00 H new ATOM 435 N CYS A 31 1.490 0.593 -1.522 1.00 0.00 N ATOM 436 CA CYS A 31 1.122 -0.361 -2.559 1.00 0.00 C ATOM 437 C CYS A 31 2.164 -0.291 -3.669 1.00 0.00 C ATOM 438 O CYS A 31 2.294 0.737 -4.340 1.00 0.00 O ATOM 439 CB CYS A 31 -0.285 -0.039 -3.090 1.00 0.00 C ATOM 440 SG CYS A 31 -0.913 -1.156 -4.395 1.00 0.00 S ATOM 0 H CYS A 31 0.863 1.394 -1.446 1.00 0.00 H new ATOM 0 HA CYS A 31 1.098 -1.374 -2.157 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.983 -0.059 -2.253 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.283 0.979 -3.479 1.00 0.00 H new ATOM 445 N GLN A 32 2.936 -1.364 -3.819 1.00 0.00 N ATOM 446 CA GLN A 32 4.070 -1.369 -4.738 1.00 0.00 C ATOM 447 C GLN A 32 3.612 -1.179 -6.179 1.00 0.00 C ATOM 448 O GLN A 32 4.272 -0.417 -6.914 1.00 0.00 O ATOM 449 CB GLN A 32 4.896 -2.660 -4.618 1.00 0.00 C ATOM 450 CG GLN A 32 4.220 -3.886 -5.194 1.00 0.00 C ATOM 451 CD GLN A 32 5.187 -5.021 -5.483 1.00 0.00 C ATOM 452 OE1 GLN A 32 4.977 -5.805 -6.408 1.00 0.00 O ATOM 453 NE2 GLN A 32 6.245 -5.129 -4.696 1.00 0.00 N ATOM 454 OXT GLN A 32 2.600 -1.793 -6.575 1.00 0.00 O ATOM 0 H GLN A 32 2.797 -2.241 -3.316 1.00 0.00 H new ATOM 0 HA GLN A 32 4.707 -0.530 -4.458 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.851 -2.515 -5.123 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.116 -2.841 -3.566 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.458 -4.235 -4.497 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.707 -3.611 -6.115 1.00 0.00 H new ATOM 0 HE21 GLN A 32 6.387 -4.461 -3.939 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.918 -5.880 -4.847 1.00 0.00 H new TER 463 GLN A 32