USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=4 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 160:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.91 K(o=-0.91,f=-0.032) USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= -0.0433 (180deg=-0.21) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= -2.53! C(o=-2.5!,f=-5.5!) USER MOD Single : A 19 SER OG : rot 127:sc= 0.233 USER MOD Single : A 32 GLN : amide:sc= -0.654 X(o=-0.65,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.893 -11.794 1.313 1.00 0.00 N ATOM 2 CA GLY A 1 -8.843 -11.212 0.337 1.00 0.00 C ATOM 3 C GLY A 1 -8.563 -9.748 0.099 1.00 0.00 C ATOM 4 O GLY A 1 -8.320 -9.002 1.045 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.113 -12.801 1.454 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.922 -11.699 0.952 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.976 -11.292 2.220 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.776 -11.755 -0.606 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.863 -11.334 0.703 1.00 0.00 H new ATOM 10 N LEU A 2 -8.586 -9.333 -1.158 1.00 0.00 N ATOM 11 CA LEU A 2 -8.293 -7.953 -1.507 1.00 0.00 C ATOM 12 C LEU A 2 -9.530 -7.079 -1.348 1.00 0.00 C ATOM 13 O LEU A 2 -10.591 -7.559 -0.939 1.00 0.00 O ATOM 14 CB LEU A 2 -7.770 -7.866 -2.943 1.00 0.00 C ATOM 15 CG LEU A 2 -6.490 -8.657 -3.216 1.00 0.00 C ATOM 16 CD1 LEU A 2 -6.041 -8.461 -4.655 1.00 0.00 C ATOM 17 CD2 LEU A 2 -5.390 -8.239 -2.255 1.00 0.00 C ATOM 0 H LEU A 2 -8.805 -9.933 -1.953 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.523 -7.588 -0.827 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.549 -8.220 -3.619 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.590 -6.819 -3.185 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.699 -9.715 -3.060 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.129 -9.031 -4.832 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.823 -8.808 -5.331 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.849 -7.403 -4.835 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.487 -8.812 -2.464 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.182 -7.176 -2.380 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.711 -8.428 -1.231 1.00 0.00 H new ATOM 29 N ILE A 3 -9.381 -5.798 -1.669 1.00 0.00 N ATOM 30 CA ILE A 3 -10.481 -4.839 -1.593 1.00 0.00 C ATOM 31 C ILE A 3 -10.935 -4.660 -0.141 1.00 0.00 C ATOM 32 O ILE A 3 -12.025 -5.070 0.254 1.00 0.00 O ATOM 33 CB ILE A 3 -11.669 -5.261 -2.493 1.00 0.00 C ATOM 34 CG1 ILE A 3 -11.183 -5.504 -3.929 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.761 -4.197 -2.479 1.00 0.00 C ATOM 36 CD1 ILE A 3 -12.265 -6.005 -4.863 1.00 0.00 C ATOM 0 H ILE A 3 -8.500 -5.395 -1.988 1.00 0.00 H new ATOM 0 HA ILE A 3 -10.115 -3.882 -1.964 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.088 -6.187 -2.099 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.774 -4.575 -4.327 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.369 -6.228 -3.910 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.586 -4.514 -3.118 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.123 -4.060 -1.460 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.356 -3.255 -2.850 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -11.846 -6.153 -5.858 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.658 -6.951 -4.490 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -13.070 -5.272 -4.914 1.00 0.00 H new ATOM 48 N GLU A 4 -10.061 -4.060 0.651 1.00 0.00 N ATOM 49 CA GLU A 4 -10.369 -3.727 2.037 1.00 0.00 C ATOM 50 C GLU A 4 -10.351 -2.218 2.210 1.00 0.00 C ATOM 51 O GLU A 4 -10.106 -1.697 3.297 1.00 0.00 O ATOM 52 CB GLU A 4 -9.371 -4.383 2.993 1.00 0.00 C ATOM 53 CG GLU A 4 -9.565 -5.881 3.150 1.00 0.00 C ATOM 54 CD GLU A 4 -10.849 -6.225 3.877 1.00 0.00 C ATOM 55 OE1 GLU A 4 -11.117 -5.608 4.930 1.00 0.00 O ATOM 56 OE2 GLU A 4 -11.583 -7.124 3.414 1.00 0.00 O ATOM 0 H GLU A 4 -9.123 -3.790 0.356 1.00 0.00 H new ATOM 0 HA GLU A 4 -11.362 -4.108 2.277 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.360 -4.193 2.634 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.456 -3.911 3.972 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.572 -6.349 2.165 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.719 -6.299 3.696 1.00 0.00 H new ATOM 63 N SER A 5 -10.610 -1.531 1.113 1.00 0.00 N ATOM 64 CA SER A 5 -10.614 -0.083 1.083 1.00 0.00 C ATOM 65 C SER A 5 -11.515 0.369 -0.053 1.00 0.00 C ATOM 66 O SER A 5 -11.822 -0.429 -0.941 1.00 0.00 O ATOM 67 CB SER A 5 -9.186 0.445 0.889 1.00 0.00 C ATOM 68 OG SER A 5 -9.147 1.861 0.913 1.00 0.00 O ATOM 0 H SER A 5 -10.824 -1.965 0.215 1.00 0.00 H new ATOM 0 HA SER A 5 -10.990 0.313 2.027 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.541 0.049 1.674 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.790 0.085 -0.061 1.00 0.00 H new ATOM 0 HG SER A 5 -8.235 2.160 1.109 1.00 0.00 H new ATOM 74 N ILE A 6 -11.939 1.628 -0.015 1.00 0.00 N ATOM 75 CA ILE A 6 -12.832 2.181 -1.030 1.00 0.00 C ATOM 76 C ILE A 6 -12.238 1.996 -2.425 1.00 0.00 C ATOM 77 O ILE A 6 -11.296 2.697 -2.808 1.00 0.00 O ATOM 78 CB ILE A 6 -13.130 3.688 -0.794 1.00 0.00 C ATOM 79 CG1 ILE A 6 -13.971 3.906 0.479 1.00 0.00 C ATOM 80 CG2 ILE A 6 -13.855 4.281 -1.997 1.00 0.00 C ATOM 81 CD1 ILE A 6 -13.241 3.649 1.781 1.00 0.00 C ATOM 0 H ILE A 6 -11.676 2.291 0.714 1.00 0.00 H new ATOM 0 HA ILE A 6 -13.772 1.635 -0.953 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.174 4.194 -0.662 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.338 4.932 0.482 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.844 3.255 0.435 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -14.057 5.337 -1.816 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -13.231 4.177 -2.885 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -14.796 3.753 -2.151 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.916 3.829 2.618 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -12.898 2.615 1.808 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -12.384 4.318 1.856 1.00 0.00 H new ATOM 93 N ALA A 7 -12.784 1.018 -3.154 1.00 0.00 N ATOM 94 CA ALA A 7 -12.353 0.701 -4.514 1.00 0.00 C ATOM 95 C ALA A 7 -10.883 0.299 -4.558 1.00 0.00 C ATOM 96 O ALA A 7 -10.217 0.492 -5.573 1.00 0.00 O ATOM 97 CB ALA A 7 -12.622 1.874 -5.441 1.00 0.00 C ATOM 0 H ALA A 7 -13.540 0.423 -2.814 1.00 0.00 H new ATOM 0 HA ALA A 7 -12.934 -0.155 -4.858 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -12.296 1.623 -6.450 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -13.690 2.094 -5.449 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -12.074 2.748 -5.090 1.00 0.00 H new ATOM 103 N CYS A 8 -10.421 -0.276 -3.442 1.00 0.00 N ATOM 104 CA CYS A 8 -9.023 -0.698 -3.218 1.00 0.00 C ATOM 105 C CYS A 8 -8.005 0.433 -3.466 1.00 0.00 C ATOM 106 O CYS A 8 -8.217 1.344 -4.263 1.00 0.00 O ATOM 107 CB CYS A 8 -8.661 -1.970 -4.017 1.00 0.00 C ATOM 108 SG CYS A 8 -8.720 -1.841 -5.834 1.00 0.00 S ATOM 0 H CYS A 8 -11.024 -0.469 -2.642 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.957 -0.948 -2.159 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.655 -2.277 -3.730 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.337 -2.768 -3.711 1.00 0.00 H new ATOM 113 N ILE A 9 -6.905 0.380 -2.729 1.00 0.00 N ATOM 114 CA ILE A 9 -5.858 1.387 -2.822 1.00 0.00 C ATOM 115 C ILE A 9 -4.974 1.127 -4.039 1.00 0.00 C ATOM 116 O ILE A 9 -4.679 -0.023 -4.367 1.00 0.00 O ATOM 117 CB ILE A 9 -5.009 1.410 -1.528 1.00 0.00 C ATOM 118 CG1 ILE A 9 -5.915 1.668 -0.319 1.00 0.00 C ATOM 119 CG2 ILE A 9 -3.915 2.466 -1.615 1.00 0.00 C ATOM 120 CD1 ILE A 9 -5.179 1.745 0.998 1.00 0.00 C ATOM 0 H ILE A 9 -6.713 -0.359 -2.052 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.328 2.363 -2.940 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.526 0.440 -1.409 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.455 2.602 -0.476 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.660 0.874 -0.261 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.332 2.463 -0.694 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.262 2.244 -2.459 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.367 3.448 -1.755 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.891 1.930 1.802 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.661 0.804 1.181 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.453 2.557 0.962 1.00 0.00 H new ATOM 132 N GLN A 10 -4.569 2.202 -4.701 1.00 0.00 N ATOM 133 CA GLN A 10 -3.831 2.111 -5.949 1.00 0.00 C ATOM 134 C GLN A 10 -2.323 2.045 -5.702 1.00 0.00 C ATOM 135 O GLN A 10 -1.847 2.306 -4.595 1.00 0.00 O ATOM 136 CB GLN A 10 -4.170 3.311 -6.842 1.00 0.00 C ATOM 137 CG GLN A 10 -5.650 3.433 -7.179 1.00 0.00 C ATOM 138 CD GLN A 10 -6.177 2.271 -8.008 1.00 0.00 C ATOM 139 OE1 GLN A 10 -7.349 1.911 -7.909 1.00 0.00 O ATOM 140 NE2 GLN A 10 -5.327 1.686 -8.840 1.00 0.00 N ATOM 0 H GLN A 10 -4.743 3.157 -4.388 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.126 1.190 -6.452 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.845 4.225 -6.344 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.602 3.233 -7.769 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.222 3.499 -6.253 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.816 4.363 -7.723 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -4.362 2.012 -8.895 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.638 0.910 -9.425 1.00 0.00 H new ATOM 149 N LYS A 11 -1.590 1.686 -6.748 1.00 0.00 N ATOM 150 CA LYS A 11 -0.137 1.581 -6.702 1.00 0.00 C ATOM 151 C LYS A 11 0.521 2.893 -6.284 1.00 0.00 C ATOM 152 O LYS A 11 0.221 3.954 -6.832 1.00 0.00 O ATOM 153 CB LYS A 11 0.383 1.174 -8.081 1.00 0.00 C ATOM 154 CG LYS A 11 1.899 1.102 -8.175 1.00 0.00 C ATOM 155 CD LYS A 11 2.364 0.760 -9.584 1.00 0.00 C ATOM 156 CE LYS A 11 1.967 1.833 -10.591 1.00 0.00 C ATOM 157 NZ LYS A 11 2.530 3.166 -10.244 1.00 0.00 N ATOM 0 H LYS A 11 -1.989 1.458 -7.658 1.00 0.00 H new ATOM 0 HA LYS A 11 0.118 0.828 -5.956 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.033 0.201 -8.342 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.017 1.886 -8.821 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.327 2.058 -7.873 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.271 0.351 -7.478 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.447 0.640 -9.589 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.936 -0.196 -9.885 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.311 1.542 -11.584 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.880 1.901 -10.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.410 3.814 -11.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.032 3.548 -9.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.542 3.069 -10.026 1.00 0.00 H new ATOM 171 N GLY A 12 1.430 2.805 -5.322 1.00 0.00 N ATOM 172 CA GLY A 12 2.197 3.965 -4.916 1.00 0.00 C ATOM 173 C GLY A 12 1.569 4.727 -3.770 1.00 0.00 C ATOM 174 O GLY A 12 2.136 5.707 -3.289 1.00 0.00 O ATOM 0 H GLY A 12 1.650 1.948 -4.815 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.198 3.646 -4.626 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.310 4.634 -5.769 1.00 0.00 H new ATOM 178 N LEU A 13 0.401 4.291 -3.329 1.00 0.00 N ATOM 179 CA LEU A 13 -0.288 4.962 -2.243 1.00 0.00 C ATOM 180 C LEU A 13 -0.095 4.195 -0.936 1.00 0.00 C ATOM 181 O LEU A 13 0.192 2.994 -0.954 1.00 0.00 O ATOM 182 CB LEU A 13 -1.780 5.122 -2.556 1.00 0.00 C ATOM 183 CG LEU A 13 -2.142 6.155 -3.637 1.00 0.00 C ATOM 184 CD1 LEU A 13 -1.433 7.477 -3.386 1.00 0.00 C ATOM 185 CD2 LEU A 13 -1.828 5.644 -5.034 1.00 0.00 C ATOM 0 H LEU A 13 -0.087 3.478 -3.705 1.00 0.00 H new ATOM 0 HA LEU A 13 0.142 5.957 -2.130 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.171 4.152 -2.865 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.296 5.395 -1.635 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.218 6.319 -3.576 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.706 8.190 -4.164 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.730 7.870 -2.414 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.354 7.320 -3.400 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.098 6.403 -5.768 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.763 5.427 -5.111 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.398 4.735 -5.225 1.00 0.00 H new ATOM 197 N PRO A 14 -0.219 4.889 0.211 1.00 0.00 N ATOM 198 CA PRO A 14 -0.039 4.287 1.536 1.00 0.00 C ATOM 199 C PRO A 14 -1.054 3.191 1.834 1.00 0.00 C ATOM 200 O PRO A 14 -2.259 3.380 1.669 1.00 0.00 O ATOM 201 CB PRO A 14 -0.242 5.458 2.505 1.00 0.00 C ATOM 202 CG PRO A 14 -0.028 6.677 1.684 1.00 0.00 C ATOM 203 CD PRO A 14 -0.525 6.326 0.313 1.00 0.00 C ATOM 0 HA PRO A 14 0.936 3.806 1.616 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.243 5.444 2.937 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.464 5.411 3.334 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.573 7.527 2.094 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.026 6.955 1.661 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.592 6.520 0.208 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.018 6.903 -0.461 1.00 0.00 H new ATOM 211 N CYS A 15 -0.552 2.055 2.282 1.00 0.00 N ATOM 212 CA CYS A 15 -1.391 0.939 2.684 1.00 0.00 C ATOM 213 C CYS A 15 -0.730 0.197 3.842 1.00 0.00 C ATOM 214 O CYS A 15 0.483 -0.015 3.837 1.00 0.00 O ATOM 215 CB CYS A 15 -1.634 -0.005 1.503 1.00 0.00 C ATOM 216 SG CYS A 15 -0.114 -0.642 0.729 1.00 0.00 S ATOM 0 H CYS A 15 0.448 1.879 2.378 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.358 1.319 3.012 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.235 -0.848 1.844 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.220 0.519 0.748 1.00 0.00 H new ATOM 221 N MET A 16 -1.518 -0.176 4.841 1.00 0.00 N ATOM 222 CA MET A 16 -0.973 -0.787 6.053 1.00 0.00 C ATOM 223 C MET A 16 -1.250 -2.284 6.076 1.00 0.00 C ATOM 224 O MET A 16 -0.965 -2.970 7.061 1.00 0.00 O ATOM 225 CB MET A 16 -1.566 -0.127 7.304 1.00 0.00 C ATOM 226 CG MET A 16 -1.450 1.395 7.321 1.00 0.00 C ATOM 227 SD MET A 16 -2.155 2.127 8.810 1.00 0.00 S ATOM 228 CE MET A 16 -1.922 3.870 8.463 1.00 0.00 C ATOM 0 H MET A 16 -2.532 -0.068 4.840 1.00 0.00 H new ATOM 0 HA MET A 16 0.106 -0.632 6.051 1.00 0.00 H new ATOM 0 HB2 MET A 16 -2.618 -0.401 7.382 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.066 -0.529 8.185 1.00 0.00 H new ATOM 0 HG2 MET A 16 -0.400 1.677 7.244 1.00 0.00 H new ATOM 0 HG3 MET A 16 -1.954 1.804 6.446 1.00 0.00 H new ATOM 0 HE1 MET A 16 -2.309 4.461 9.293 1.00 0.00 H new ATOM 0 HE2 MET A 16 -0.860 4.076 8.334 1.00 0.00 H new ATOM 0 HE3 MET A 16 -2.456 4.134 7.550 1.00 0.00 H new ATOM 238 N GLU A 17 -1.815 -2.779 4.991 1.00 0.00 N ATOM 239 CA GLU A 17 -2.120 -4.190 4.848 1.00 0.00 C ATOM 240 C GLU A 17 -2.234 -4.509 3.363 1.00 0.00 C ATOM 241 O GLU A 17 -2.725 -3.701 2.580 1.00 0.00 O ATOM 242 CB GLU A 17 -3.429 -4.522 5.582 1.00 0.00 C ATOM 243 CG GLU A 17 -3.734 -6.010 5.680 1.00 0.00 C ATOM 244 CD GLU A 17 -5.058 -6.292 6.359 1.00 0.00 C ATOM 245 OE1 GLU A 17 -5.079 -6.446 7.598 1.00 0.00 O ATOM 246 OE2 GLU A 17 -6.084 -6.365 5.654 1.00 0.00 O ATOM 0 H GLU A 17 -2.076 -2.214 4.183 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.328 -4.795 5.289 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.383 -4.106 6.588 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.254 -4.027 5.070 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.745 -6.441 4.679 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.935 -6.505 6.232 1.00 0.00 H new ATOM 253 N HIS A 18 -1.751 -5.686 2.980 1.00 0.00 N ATOM 254 CA HIS A 18 -1.711 -6.092 1.577 1.00 0.00 C ATOM 255 C HIS A 18 -3.109 -6.155 0.970 1.00 0.00 C ATOM 256 O HIS A 18 -3.278 -5.982 -0.233 1.00 0.00 O ATOM 257 CB HIS A 18 -1.047 -7.467 1.432 1.00 0.00 C ATOM 258 CG HIS A 18 0.447 -7.461 1.562 1.00 0.00 C ATOM 259 ND1 HIS A 18 1.281 -7.981 0.596 1.00 0.00 N ATOM 260 CD2 HIS A 18 1.257 -7.010 2.549 1.00 0.00 C ATOM 261 CE1 HIS A 18 2.536 -7.850 0.983 1.00 0.00 C ATOM 262 NE2 HIS A 18 2.549 -7.264 2.163 1.00 0.00 N ATOM 0 H HIS A 18 -1.379 -6.382 3.626 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.129 -5.340 1.044 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.461 -8.136 2.187 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.311 -7.882 0.459 1.00 0.00 H new ATOM 0 HD1 HIS A 18 0.976 -8.402 -0.282 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.944 -6.538 3.469 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.405 -8.169 0.427 1.00 0.00 H new ATOM 271 N SER A 19 -4.097 -6.402 1.816 1.00 0.00 N ATOM 272 CA SER A 19 -5.463 -6.643 1.378 1.00 0.00 C ATOM 273 C SER A 19 -6.135 -5.395 0.790 1.00 0.00 C ATOM 274 O SER A 19 -6.885 -5.488 -0.184 1.00 0.00 O ATOM 275 CB SER A 19 -6.279 -7.148 2.559 1.00 0.00 C ATOM 276 OG SER A 19 -5.562 -8.127 3.297 1.00 0.00 O ATOM 0 H SER A 19 -3.974 -6.441 2.828 1.00 0.00 H new ATOM 0 HA SER A 19 -5.423 -7.386 0.581 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.535 -6.313 3.211 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.217 -7.573 2.201 1.00 0.00 H new ATOM 0 HG SER A 19 -5.531 -7.867 4.241 1.00 0.00 H new ATOM 282 N ASP A 20 -5.880 -4.228 1.375 1.00 0.00 N ATOM 283 CA ASP A 20 -6.599 -3.023 0.976 1.00 0.00 C ATOM 284 C ASP A 20 -6.109 -2.457 -0.353 1.00 0.00 C ATOM 285 O ASP A 20 -6.809 -1.657 -0.974 1.00 0.00 O ATOM 286 CB ASP A 20 -6.590 -1.948 2.077 1.00 0.00 C ATOM 287 CG ASP A 20 -5.287 -1.845 2.836 1.00 0.00 C ATOM 288 OD1 ASP A 20 -5.101 -2.629 3.791 1.00 0.00 O ATOM 289 OD2 ASP A 20 -4.468 -0.965 2.512 1.00 0.00 O ATOM 0 H ASP A 20 -5.192 -4.092 2.116 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.634 -3.331 0.827 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.811 -0.981 1.626 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.392 -2.161 2.783 1.00 0.00 H new ATOM 294 N CYS A 21 -4.940 -2.878 -0.813 1.00 0.00 N ATOM 295 CA CYS A 21 -4.461 -2.451 -2.127 1.00 0.00 C ATOM 296 C CYS A 21 -4.965 -3.390 -3.216 1.00 0.00 C ATOM 297 O CYS A 21 -5.122 -4.591 -2.998 1.00 0.00 O ATOM 298 CB CYS A 21 -2.932 -2.383 -2.190 1.00 0.00 C ATOM 299 SG CYS A 21 -2.316 -1.901 -3.842 1.00 0.00 S ATOM 0 H CYS A 21 -4.312 -3.504 -0.309 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.855 -1.448 -2.293 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.573 -1.668 -1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.518 -3.355 -1.921 1.00 0.00 H new ATOM 304 N CYS A 22 -5.218 -2.820 -4.390 1.00 0.00 N ATOM 305 CA CYS A 22 -5.665 -3.580 -5.554 1.00 0.00 C ATOM 306 C CYS A 22 -4.617 -4.611 -5.977 1.00 0.00 C ATOM 307 O CYS A 22 -4.946 -5.666 -6.515 1.00 0.00 O ATOM 308 CB CYS A 22 -5.924 -2.635 -6.731 1.00 0.00 C ATOM 309 SG CYS A 22 -6.883 -1.141 -6.321 1.00 0.00 S ATOM 0 H CYS A 22 -5.119 -1.819 -4.562 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.583 -4.098 -5.277 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.965 -2.330 -7.150 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.452 -3.185 -7.510 1.00 0.00 H new ATOM 314 N ARG A 23 -3.351 -4.291 -5.732 1.00 0.00 N ATOM 315 CA ARG A 23 -2.243 -5.132 -6.175 1.00 0.00 C ATOM 316 C ARG A 23 -1.847 -6.149 -5.106 1.00 0.00 C ATOM 317 O ARG A 23 -1.034 -7.041 -5.351 1.00 0.00 O ATOM 318 CB ARG A 23 -1.051 -4.250 -6.554 1.00 0.00 C ATOM 319 CG ARG A 23 -1.359 -3.325 -7.723 1.00 0.00 C ATOM 320 CD ARG A 23 -0.301 -2.240 -7.912 1.00 0.00 C ATOM 321 NE ARG A 23 1.036 -2.779 -8.145 1.00 0.00 N ATOM 322 CZ ARG A 23 1.527 -3.054 -9.350 1.00 0.00 C ATOM 323 NH1 ARG A 23 0.761 -2.944 -10.428 1.00 0.00 N ATOM 324 NH2 ARG A 23 2.785 -3.450 -9.471 1.00 0.00 N ATOM 0 H ARG A 23 -3.065 -3.452 -5.227 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.566 -5.696 -7.050 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.756 -3.653 -5.691 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.201 -4.883 -6.810 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.436 -3.914 -8.637 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.330 -2.856 -7.564 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.583 -1.608 -8.754 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.281 -1.603 -7.028 1.00 0.00 H new ATOM 0 HE ARG A 23 1.629 -2.955 -7.334 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.210 -2.647 -10.335 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.144 -3.156 -11.349 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.372 -3.543 -8.642 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.166 -3.662 -10.393 1.00 0.00 H new ATOM 338 N GLY A 24 -2.425 -6.003 -3.920 1.00 0.00 N ATOM 339 CA GLY A 24 -2.238 -6.980 -2.863 1.00 0.00 C ATOM 340 C GLY A 24 -0.816 -7.081 -2.345 1.00 0.00 C ATOM 341 O GLY A 24 -0.446 -8.089 -1.743 1.00 0.00 O ATOM 0 H GLY A 24 -3.026 -5.218 -3.670 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.897 -6.728 -2.032 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.548 -7.958 -3.231 1.00 0.00 H new ATOM 345 N VAL A 25 -0.007 -6.056 -2.559 1.00 0.00 N ATOM 346 CA VAL A 25 1.362 -6.080 -2.072 1.00 0.00 C ATOM 347 C VAL A 25 1.771 -4.725 -1.500 1.00 0.00 C ATOM 348 O VAL A 25 1.870 -3.729 -2.210 1.00 0.00 O ATOM 349 CB VAL A 25 2.344 -6.534 -3.181 1.00 0.00 C ATOM 350 CG1 VAL A 25 2.139 -5.739 -4.458 1.00 0.00 C ATOM 351 CG2 VAL A 25 3.788 -6.438 -2.706 1.00 0.00 C ATOM 0 H VAL A 25 -0.270 -5.207 -3.060 1.00 0.00 H new ATOM 0 HA VAL A 25 1.410 -6.810 -1.264 1.00 0.00 H new ATOM 0 HB VAL A 25 2.131 -7.580 -3.403 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.843 -6.081 -5.217 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.120 -5.884 -4.817 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.307 -4.681 -4.259 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.456 -6.763 -3.504 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.016 -5.406 -2.440 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.927 -7.077 -1.834 1.00 0.00 H new ATOM 361 N CYS A 26 2.000 -4.707 -0.198 1.00 0.00 N ATOM 362 CA CYS A 26 2.356 -3.489 0.507 1.00 0.00 C ATOM 363 C CYS A 26 3.737 -3.607 1.140 1.00 0.00 C ATOM 364 O CYS A 26 4.018 -4.572 1.852 1.00 0.00 O ATOM 365 CB CYS A 26 1.295 -3.178 1.565 1.00 0.00 C ATOM 366 SG CYS A 26 -0.301 -2.656 0.862 1.00 0.00 S ATOM 0 H CYS A 26 1.945 -5.533 0.398 1.00 0.00 H new ATOM 0 HA CYS A 26 2.393 -2.667 -0.208 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.139 -4.063 2.183 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.668 -2.392 2.222 1.00 0.00 H new ATOM 371 N GLU A 27 4.599 -2.640 0.859 1.00 0.00 N ATOM 372 CA GLU A 27 5.924 -2.582 1.459 1.00 0.00 C ATOM 373 C GLU A 27 6.234 -1.158 1.892 1.00 0.00 C ATOM 374 O GLU A 27 6.006 -0.212 1.135 1.00 0.00 O ATOM 375 CB GLU A 27 6.987 -3.081 0.481 1.00 0.00 C ATOM 376 CG GLU A 27 7.159 -4.592 0.483 1.00 0.00 C ATOM 377 CD GLU A 27 7.719 -5.102 1.796 1.00 0.00 C ATOM 378 OE1 GLU A 27 8.924 -4.903 2.052 1.00 0.00 O ATOM 379 OE2 GLU A 27 6.957 -5.700 2.584 1.00 0.00 O ATOM 0 H GLU A 27 4.401 -1.877 0.212 1.00 0.00 H new ATOM 0 HA GLU A 27 5.936 -3.232 2.334 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.723 -2.756 -0.525 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.941 -2.615 0.727 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.196 -5.066 0.292 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.824 -4.882 -0.331 1.00 0.00 H new ATOM 386 N ALA A 28 6.736 -1.016 3.119 1.00 0.00 N ATOM 387 CA ALA A 28 7.011 0.293 3.709 1.00 0.00 C ATOM 388 C ALA A 28 5.747 1.141 3.766 1.00 0.00 C ATOM 389 O ALA A 28 5.801 2.369 3.659 1.00 0.00 O ATOM 390 CB ALA A 28 8.107 1.018 2.944 1.00 0.00 C ATOM 0 H ALA A 28 6.962 -1.802 3.729 1.00 0.00 H new ATOM 0 HA ALA A 28 7.360 0.131 4.729 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.291 1.989 3.404 1.00 0.00 H new ATOM 0 HB2 ALA A 28 9.021 0.425 2.969 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.795 1.161 1.909 1.00 0.00 H new ATOM 396 N LEU A 29 4.617 0.464 3.940 1.00 0.00 N ATOM 397 CA LEU A 29 3.304 1.102 3.992 1.00 0.00 C ATOM 398 C LEU A 29 2.962 1.787 2.669 1.00 0.00 C ATOM 399 O LEU A 29 2.214 2.763 2.637 1.00 0.00 O ATOM 400 CB LEU A 29 3.221 2.095 5.156 1.00 0.00 C ATOM 401 CG LEU A 29 3.551 1.511 6.533 1.00 0.00 C ATOM 402 CD1 LEU A 29 3.321 2.544 7.624 1.00 0.00 C ATOM 403 CD2 LEU A 29 2.726 0.262 6.802 1.00 0.00 C ATOM 0 H LEU A 29 4.585 -0.550 4.050 1.00 0.00 H new ATOM 0 HA LEU A 29 2.566 0.318 4.160 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.902 2.922 4.957 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.214 2.511 5.187 1.00 0.00 H new ATOM 0 HG LEU A 29 4.605 1.233 6.538 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.561 2.109 8.594 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.960 3.409 7.446 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.277 2.856 7.615 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.977 -0.135 7.785 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.666 0.513 6.772 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.943 -0.488 6.041 1.00 0.00 H new ATOM 415 N PHE A 30 3.530 1.279 1.585 1.00 0.00 N ATOM 416 CA PHE A 30 3.166 1.706 0.240 1.00 0.00 C ATOM 417 C PHE A 30 2.942 0.487 -0.636 1.00 0.00 C ATOM 418 O PHE A 30 3.675 -0.497 -0.537 1.00 0.00 O ATOM 419 CB PHE A 30 4.256 2.580 -0.385 1.00 0.00 C ATOM 420 CG PHE A 30 4.338 3.966 0.180 1.00 0.00 C ATOM 421 CD1 PHE A 30 3.487 4.960 -0.273 1.00 0.00 C ATOM 422 CD2 PHE A 30 5.273 4.280 1.152 1.00 0.00 C ATOM 423 CE1 PHE A 30 3.563 6.240 0.232 1.00 0.00 C ATOM 424 CE2 PHE A 30 5.357 5.560 1.661 1.00 0.00 C ATOM 425 CZ PHE A 30 4.500 6.542 1.200 1.00 0.00 C ATOM 0 H PHE A 30 4.254 0.561 1.612 1.00 0.00 H new ATOM 0 HA PHE A 30 2.252 2.295 0.310 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.220 2.089 -0.251 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.079 2.648 -1.458 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.754 4.729 -1.032 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.943 3.515 1.516 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.891 7.005 -0.129 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.091 5.794 2.418 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.563 7.544 1.597 1.00 0.00 H new ATOM 435 N CYS A 31 1.934 0.539 -1.486 1.00 0.00 N ATOM 436 CA CYS A 31 1.646 -0.587 -2.357 1.00 0.00 C ATOM 437 C CYS A 31 2.622 -0.614 -3.527 1.00 0.00 C ATOM 438 O CYS A 31 2.783 0.384 -4.235 1.00 0.00 O ATOM 439 CB CYS A 31 0.208 -0.541 -2.867 1.00 0.00 C ATOM 440 SG CYS A 31 -0.303 -2.065 -3.724 1.00 0.00 S ATOM 0 H CYS A 31 1.308 1.337 -1.593 1.00 0.00 H new ATOM 0 HA CYS A 31 1.766 -1.501 -1.775 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.463 -0.363 -2.026 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.098 0.304 -3.547 1.00 0.00 H new ATOM 445 N GLN A 32 3.278 -1.751 -3.708 1.00 0.00 N ATOM 446 CA GLN A 32 4.281 -1.910 -4.757 1.00 0.00 C ATOM 447 C GLN A 32 3.625 -2.000 -6.124 1.00 0.00 C ATOM 448 O GLN A 32 2.998 -3.038 -6.410 1.00 0.00 O ATOM 449 CB GLN A 32 5.131 -3.164 -4.532 1.00 0.00 C ATOM 450 CG GLN A 32 5.939 -3.157 -3.245 1.00 0.00 C ATOM 451 CD GLN A 32 7.035 -4.209 -3.238 1.00 0.00 C ATOM 452 OE1 GLN A 32 8.075 -4.028 -2.608 1.00 0.00 O ATOM 453 NE2 GLN A 32 6.816 -5.308 -3.942 1.00 0.00 N ATOM 454 OXT GLN A 32 3.769 -1.046 -6.912 1.00 0.00 O ATOM 0 H GLN A 32 3.134 -2.585 -3.138 1.00 0.00 H new ATOM 0 HA GLN A 32 4.925 -1.032 -4.717 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.476 -4.035 -4.530 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.814 -3.280 -5.374 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.385 -2.172 -3.106 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.272 -3.327 -2.400 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.940 -5.421 -4.452 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.524 -6.042 -3.975 1.00 0.00 H new TER 463 GLN A 32