USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 200 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 LYS N :NH3+ -121:sc= -0.0911 (180deg=-0.799) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.124 K(o=-0.12,f=-2.6!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.218 X(o=-0.22,f=-0.025) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0442 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.363 11.324 -0.944 1.00 0.00 N ATOM 2 CA LYS A 1 4.018 10.826 -1.366 1.00 0.00 C ATOM 3 C LYS A 1 3.928 9.306 -1.170 1.00 0.00 C ATOM 4 O LYS A 1 4.891 8.587 -1.372 1.00 0.00 O ATOM 5 CB LYS A 1 3.899 11.185 -2.853 1.00 0.00 C ATOM 6 CG LYS A 1 3.719 12.699 -3.010 1.00 0.00 C ATOM 7 CD LYS A 1 2.232 13.055 -2.935 1.00 0.00 C ATOM 8 CE LYS A 1 1.873 13.476 -1.504 1.00 0.00 C ATOM 9 NZ LYS A 1 1.364 14.872 -1.621 1.00 0.00 N ATOM 0 H1 LYS A 1 5.251 12.028 -0.187 1.00 0.00 H new ATOM 0 H2 LYS A 1 5.934 10.528 -0.595 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.841 11.763 -1.757 1.00 0.00 H new ATOM 0 HA LYS A 1 3.215 11.271 -0.778 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.791 10.858 -3.388 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.052 10.661 -3.296 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.268 13.223 -2.227 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.133 13.027 -3.963 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.006 13.864 -3.630 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.628 12.199 -3.235 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.117 12.816 -1.078 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.744 13.428 -0.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.099 15.225 -0.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.106 15.480 -2.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.531 14.887 -2.243 1.00 0.00 H new ATOM 25 N CYS A 2 2.779 8.815 -0.778 1.00 0.00 N ATOM 26 CA CYS A 2 2.617 7.341 -0.566 1.00 0.00 C ATOM 27 C CYS A 2 1.361 6.826 -1.283 1.00 0.00 C ATOM 28 O CYS A 2 0.605 7.590 -1.858 1.00 0.00 O ATOM 29 CB CYS A 2 2.493 7.153 0.954 1.00 0.00 C ATOM 30 SG CYS A 2 1.393 8.406 1.661 1.00 0.00 S ATOM 0 H CYS A 2 1.944 9.371 -0.595 1.00 0.00 H new ATOM 0 HA CYS A 2 3.459 6.780 -0.971 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.108 6.157 1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.478 7.222 1.416 1.00 0.00 H new ATOM 35 N LEU A 3 1.142 5.534 -1.257 1.00 0.00 N ATOM 36 CA LEU A 3 -0.059 4.951 -1.939 1.00 0.00 C ATOM 37 C LEU A 3 -1.347 5.432 -1.256 1.00 0.00 C ATOM 38 O LEU A 3 -1.449 5.398 -0.045 1.00 0.00 O ATOM 39 CB LEU A 3 0.078 3.434 -1.786 1.00 0.00 C ATOM 40 CG LEU A 3 1.159 2.906 -2.735 1.00 0.00 C ATOM 41 CD1 LEU A 3 2.452 2.668 -1.956 1.00 0.00 C ATOM 42 CD2 LEU A 3 0.692 1.588 -3.358 1.00 0.00 C ATOM 0 H LEU A 3 1.744 4.855 -0.792 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.113 5.253 -2.985 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.334 3.186 -0.756 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.875 2.951 -2.003 1.00 0.00 H new ATOM 0 HG LEU A 3 1.338 3.639 -3.522 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.220 2.292 -2.632 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.787 3.605 -1.511 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.273 1.936 -1.168 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.461 1.212 -4.033 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.512 0.857 -2.570 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.230 1.755 -3.915 1.00 0.00 H new ATOM 54 N PRO A 4 -2.296 5.856 -2.057 1.00 0.00 N ATOM 55 CA PRO A 4 -3.594 6.342 -1.511 1.00 0.00 C ATOM 56 C PRO A 4 -4.386 5.183 -0.886 1.00 0.00 C ATOM 57 O PRO A 4 -4.047 4.029 -1.075 1.00 0.00 O ATOM 58 CB PRO A 4 -4.309 6.909 -2.739 1.00 0.00 C ATOM 59 CG PRO A 4 -3.695 6.199 -3.901 1.00 0.00 C ATOM 60 CD PRO A 4 -2.263 5.923 -3.526 1.00 0.00 C ATOM 0 HA PRO A 4 -3.478 7.081 -0.718 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.383 6.730 -2.689 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.169 7.987 -2.815 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.226 5.271 -4.113 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.749 6.810 -4.802 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.907 4.989 -3.962 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.598 6.712 -3.876 1.00 0.00 H new ATOM 68 N PRO A 5 -5.417 5.532 -0.151 1.00 0.00 N ATOM 69 CA PRO A 5 -6.259 4.503 0.517 1.00 0.00 C ATOM 70 C PRO A 5 -7.071 3.711 -0.514 1.00 0.00 C ATOM 71 O PRO A 5 -7.748 4.275 -1.356 1.00 0.00 O ATOM 72 CB PRO A 5 -7.172 5.323 1.426 1.00 0.00 C ATOM 73 CG PRO A 5 -7.226 6.678 0.798 1.00 0.00 C ATOM 74 CD PRO A 5 -5.895 6.894 0.123 1.00 0.00 C ATOM 0 HA PRO A 5 -5.675 3.763 1.064 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.165 4.879 1.492 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.777 5.374 2.441 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.041 6.738 0.076 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.408 7.446 1.549 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.001 7.473 -0.794 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.204 7.439 0.766 1.00 0.00 H new ATOM 82 N GLY A 6 -7.002 2.406 -0.450 1.00 0.00 N ATOM 83 CA GLY A 6 -7.757 1.554 -1.416 1.00 0.00 C ATOM 84 C GLY A 6 -6.794 0.934 -2.442 1.00 0.00 C ATOM 85 O GLY A 6 -7.219 0.274 -3.370 1.00 0.00 O ATOM 0 H GLY A 6 -6.450 1.891 0.236 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.286 0.766 -0.881 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.510 2.152 -1.929 1.00 0.00 H new ATOM 89 N LYS A 7 -5.505 1.131 -2.280 1.00 0.00 N ATOM 90 CA LYS A 7 -4.525 0.541 -3.244 1.00 0.00 C ATOM 91 C LYS A 7 -4.153 -0.876 -2.795 1.00 0.00 C ATOM 92 O LYS A 7 -4.036 -1.129 -1.617 1.00 0.00 O ATOM 93 CB LYS A 7 -3.299 1.457 -3.184 1.00 0.00 C ATOM 94 CG LYS A 7 -3.495 2.643 -4.130 1.00 0.00 C ATOM 95 CD LYS A 7 -2.506 2.540 -5.293 1.00 0.00 C ATOM 96 CE LYS A 7 -2.883 3.554 -6.378 1.00 0.00 C ATOM 97 NZ LYS A 7 -2.412 2.950 -7.657 1.00 0.00 N ATOM 0 H LYS A 7 -5.092 1.675 -1.522 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.927 0.471 -4.255 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.149 1.813 -2.165 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.404 0.901 -3.463 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.517 2.654 -4.508 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.344 3.579 -3.592 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.492 2.730 -4.940 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.516 1.531 -5.705 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.959 3.728 -6.397 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.407 4.518 -6.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.636 3.589 -8.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.384 2.802 -7.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.887 2.037 -7.805 1.00 0.00 H new ATOM 111 N PRO A 8 -3.981 -1.760 -3.745 1.00 0.00 N ATOM 112 CA PRO A 8 -3.623 -3.165 -3.417 1.00 0.00 C ATOM 113 C PRO A 8 -2.187 -3.249 -2.879 1.00 0.00 C ATOM 114 O PRO A 8 -1.271 -2.663 -3.429 1.00 0.00 O ATOM 115 CB PRO A 8 -3.760 -3.892 -4.753 1.00 0.00 C ATOM 116 CG PRO A 8 -3.576 -2.830 -5.790 1.00 0.00 C ATOM 117 CD PRO A 8 -4.097 -1.547 -5.196 1.00 0.00 C ATOM 0 HA PRO A 8 -4.253 -3.597 -2.640 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.011 -4.677 -4.854 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.736 -4.369 -4.845 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.525 -2.732 -6.061 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.118 -3.082 -6.702 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.511 -0.688 -5.522 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.129 -1.359 -5.492 1.00 0.00 H new ATOM 125 N CYS A 9 -1.992 -3.979 -1.810 1.00 0.00 N ATOM 126 CA CYS A 9 -0.629 -4.122 -1.219 1.00 0.00 C ATOM 127 C CYS A 9 -0.030 -5.471 -1.629 1.00 0.00 C ATOM 128 O CYS A 9 -0.732 -6.458 -1.746 1.00 0.00 O ATOM 129 CB CYS A 9 -0.852 -4.056 0.296 1.00 0.00 C ATOM 130 SG CYS A 9 0.731 -4.202 1.165 1.00 0.00 S ATOM 0 H CYS A 9 -2.727 -4.487 -1.318 1.00 0.00 H new ATOM 0 HA CYS A 9 0.064 -3.352 -1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.335 -3.115 0.560 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.522 -4.857 0.608 1.00 0.00 H new ATOM 135 N TYR A 10 1.257 -5.516 -1.861 1.00 0.00 N ATOM 136 CA TYR A 10 1.900 -6.798 -2.282 1.00 0.00 C ATOM 137 C TYR A 10 2.675 -7.426 -1.116 1.00 0.00 C ATOM 138 O TYR A 10 3.872 -7.249 -0.981 1.00 0.00 O ATOM 139 CB TYR A 10 2.845 -6.412 -3.428 1.00 0.00 C ATOM 140 CG TYR A 10 2.032 -5.881 -4.588 1.00 0.00 C ATOM 141 CD1 TYR A 10 1.342 -6.769 -5.424 1.00 0.00 C ATOM 142 CD2 TYR A 10 1.966 -4.502 -4.827 1.00 0.00 C ATOM 143 CE1 TYR A 10 0.585 -6.278 -6.495 1.00 0.00 C ATOM 144 CE2 TYR A 10 1.208 -4.010 -5.896 1.00 0.00 C ATOM 145 CZ TYR A 10 0.518 -4.898 -6.731 1.00 0.00 C ATOM 146 OH TYR A 10 -0.230 -4.415 -7.786 1.00 0.00 O ATOM 0 H TYR A 10 1.890 -4.721 -1.777 1.00 0.00 H new ATOM 0 HA TYR A 10 1.167 -7.541 -2.595 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.555 -5.657 -3.091 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.427 -7.278 -3.743 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.394 -7.832 -5.242 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.501 -3.817 -4.185 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.053 -6.963 -7.139 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.155 -2.947 -6.077 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.171 -3.437 -7.808 1.00 0.00 H new ATOM 156 N GLY A 11 1.991 -8.164 -0.272 1.00 0.00 N ATOM 157 CA GLY A 11 2.665 -8.820 0.892 1.00 0.00 C ATOM 158 C GLY A 11 3.245 -7.757 1.830 1.00 0.00 C ATOM 159 O GLY A 11 2.705 -6.676 1.967 1.00 0.00 O ATOM 0 H GLY A 11 0.989 -8.340 -0.341 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.952 -9.443 1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.459 -9.478 0.539 1.00 0.00 H new ATOM 163 N ALA A 12 4.346 -8.062 2.472 1.00 0.00 N ATOM 164 CA ALA A 12 4.980 -7.077 3.401 1.00 0.00 C ATOM 165 C ALA A 12 6.417 -6.782 2.945 1.00 0.00 C ATOM 166 O ALA A 12 7.324 -6.670 3.750 1.00 0.00 O ATOM 167 CB ALA A 12 4.977 -7.765 4.770 1.00 0.00 C ATOM 0 H ALA A 12 4.834 -8.954 2.392 1.00 0.00 H new ATOM 0 HA ALA A 12 4.450 -6.125 3.427 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.428 -7.104 5.510 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.951 -7.990 5.062 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.550 -8.691 4.713 1.00 0.00 H new ATOM 173 N THR A 13 6.629 -6.654 1.657 1.00 0.00 N ATOM 174 CA THR A 13 8.003 -6.369 1.140 1.00 0.00 C ATOM 175 C THR A 13 7.925 -5.664 -0.225 1.00 0.00 C ATOM 176 O THR A 13 8.259 -6.226 -1.251 1.00 0.00 O ATOM 177 CB THR A 13 8.678 -7.745 1.024 1.00 0.00 C ATOM 178 OG1 THR A 13 10.012 -7.578 0.564 1.00 0.00 O ATOM 179 CG2 THR A 13 7.905 -8.637 0.043 1.00 0.00 C ATOM 0 H THR A 13 5.907 -6.735 0.941 1.00 0.00 H new ATOM 0 HA THR A 13 8.566 -5.703 1.795 1.00 0.00 H new ATOM 0 HB THR A 13 8.682 -8.222 2.004 1.00 0.00 H new ATOM 0 HG1 THR A 13 10.445 -8.454 0.491 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.395 -9.608 -0.029 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.884 -8.771 0.400 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.887 -8.166 -0.940 1.00 0.00 H new ATOM 187 N GLN A 14 7.489 -4.429 -0.236 1.00 0.00 N ATOM 188 CA GLN A 14 7.391 -3.677 -1.528 1.00 0.00 C ATOM 189 C GLN A 14 8.394 -2.522 -1.547 1.00 0.00 C ATOM 190 O GLN A 14 8.869 -2.083 -0.515 1.00 0.00 O ATOM 191 CB GLN A 14 5.961 -3.122 -1.575 1.00 0.00 C ATOM 192 CG GLN A 14 4.947 -4.227 -1.268 1.00 0.00 C ATOM 193 CD GLN A 14 4.284 -3.942 0.082 1.00 0.00 C ATOM 194 OE1 GLN A 14 4.388 -4.728 1.000 1.00 0.00 O ATOM 195 NE2 GLN A 14 3.605 -2.836 0.241 1.00 0.00 N ATOM 0 H GLN A 14 7.197 -3.909 0.591 1.00 0.00 H new ATOM 0 HA GLN A 14 7.611 -4.318 -2.382 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.855 -2.312 -0.853 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.761 -2.700 -2.560 1.00 0.00 H new ATOM 0 HG2 GLN A 14 4.193 -4.274 -2.054 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.444 -5.197 -1.245 1.00 0.00 H new ATOM 0 HE21 GLN A 14 3.518 -2.175 -0.531 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.162 -2.634 1.137 1.00 0.00 H new ATOM 204 N LYS A 15 8.707 -2.010 -2.713 1.00 0.00 N ATOM 205 CA LYS A 15 9.666 -0.862 -2.796 1.00 0.00 C ATOM 206 C LYS A 15 8.910 0.477 -2.724 1.00 0.00 C ATOM 207 O LYS A 15 9.423 1.510 -3.113 1.00 0.00 O ATOM 208 CB LYS A 15 10.373 -1.023 -4.148 1.00 0.00 C ATOM 209 CG LYS A 15 11.756 -1.647 -3.935 1.00 0.00 C ATOM 210 CD LYS A 15 12.501 -1.721 -5.272 1.00 0.00 C ATOM 211 CE LYS A 15 13.304 -0.432 -5.488 1.00 0.00 C ATOM 212 NZ LYS A 15 12.657 0.242 -6.653 1.00 0.00 N ATOM 0 H LYS A 15 8.342 -2.336 -3.608 1.00 0.00 H new ATOM 0 HA LYS A 15 10.377 -0.861 -1.970 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.777 -1.653 -4.809 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.472 -0.053 -4.636 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.328 -1.053 -3.222 1.00 0.00 H new ATOM 0 HG3 LYS A 15 11.654 -2.645 -3.509 1.00 0.00 H new ATOM 0 HD2 LYS A 15 13.169 -2.583 -5.280 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.791 -1.860 -6.088 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.277 0.202 -4.602 1.00 0.00 H new ATOM 0 HE3 LYS A 15 14.352 -0.651 -5.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 13.154 1.132 -6.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 12.704 -0.381 -7.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.662 0.445 -6.428 1.00 0.00 H new ATOM 226 N ILE A 16 7.696 0.458 -2.231 1.00 0.00 N ATOM 227 CA ILE A 16 6.889 1.709 -2.123 1.00 0.00 C ATOM 228 C ILE A 16 6.060 1.694 -0.822 1.00 0.00 C ATOM 229 O ILE A 16 5.292 0.780 -0.586 1.00 0.00 O ATOM 230 CB ILE A 16 5.996 1.696 -3.371 1.00 0.00 C ATOM 231 CG1 ILE A 16 5.193 3.001 -3.446 1.00 0.00 C ATOM 232 CG2 ILE A 16 5.031 0.502 -3.330 1.00 0.00 C ATOM 233 CD1 ILE A 16 6.025 4.081 -4.138 1.00 0.00 C ATOM 0 H ILE A 16 7.226 -0.383 -1.895 1.00 0.00 H new ATOM 0 HA ILE A 16 7.499 2.611 -2.078 1.00 0.00 H new ATOM 0 HB ILE A 16 6.631 1.605 -4.252 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.265 2.837 -3.994 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.918 3.328 -2.443 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.406 0.509 -4.223 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.602 -0.426 -3.294 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.400 0.575 -2.444 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.451 5.006 -4.189 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.941 4.253 -3.572 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.278 3.755 -5.147 1.00 0.00 H new ATOM 245 N PRO A 17 6.262 2.705 -0.008 1.00 0.00 N ATOM 246 CA PRO A 17 5.538 2.803 1.286 1.00 0.00 C ATOM 247 C PRO A 17 4.095 3.283 1.081 1.00 0.00 C ATOM 248 O PRO A 17 3.834 4.179 0.300 1.00 0.00 O ATOM 249 CB PRO A 17 6.339 3.847 2.062 1.00 0.00 C ATOM 250 CG PRO A 17 7.001 4.690 1.017 1.00 0.00 C ATOM 251 CD PRO A 17 7.177 3.837 -0.214 1.00 0.00 C ATOM 0 HA PRO A 17 5.465 1.844 1.798 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.690 4.448 2.699 1.00 0.00 H new ATOM 0 HB3 PRO A 17 7.076 3.375 2.712 1.00 0.00 H new ATOM 0 HG2 PRO A 17 6.394 5.567 0.791 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.965 5.053 1.372 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.928 4.390 -1.120 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.208 3.500 -0.320 1.00 0.00 H new ATOM 259 N CYS A 18 3.163 2.700 1.793 1.00 0.00 N ATOM 260 CA CYS A 18 1.732 3.117 1.665 1.00 0.00 C ATOM 261 C CYS A 18 1.418 4.236 2.665 1.00 0.00 C ATOM 262 O CYS A 18 2.069 4.362 3.688 1.00 0.00 O ATOM 263 CB CYS A 18 0.918 1.864 1.992 1.00 0.00 C ATOM 264 SG CYS A 18 0.513 0.993 0.459 1.00 0.00 S ATOM 0 H CYS A 18 3.333 1.949 2.462 1.00 0.00 H new ATOM 0 HA CYS A 18 1.503 3.501 0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.486 1.211 2.655 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.004 2.138 2.520 1.00 0.00 H new ATOM 269 N CYS A 19 0.425 5.046 2.387 1.00 0.00 N ATOM 270 CA CYS A 19 0.070 6.151 3.335 1.00 0.00 C ATOM 271 C CYS A 19 -0.395 5.560 4.672 1.00 0.00 C ATOM 272 O CYS A 19 0.016 6.000 5.728 1.00 0.00 O ATOM 273 CB CYS A 19 -1.072 6.926 2.663 1.00 0.00 C ATOM 274 SG CYS A 19 -0.463 7.772 1.179 1.00 0.00 S ATOM 0 H CYS A 19 -0.153 4.991 1.549 1.00 0.00 H new ATOM 0 HA CYS A 19 0.921 6.800 3.544 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.878 6.242 2.396 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.488 7.653 3.360 1.00 0.00 H new ATOM 279 N GLY A 20 -1.241 4.559 4.626 1.00 0.00 N ATOM 280 CA GLY A 20 -1.728 3.922 5.885 1.00 0.00 C ATOM 281 C GLY A 20 -0.887 2.675 6.178 1.00 0.00 C ATOM 282 O GLY A 20 0.305 2.766 6.413 1.00 0.00 O ATOM 0 H GLY A 20 -1.615 4.156 3.767 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.657 4.626 6.714 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.779 3.651 5.786 1.00 0.00 H new ATOM 286 N VAL A 21 -1.495 1.514 6.156 1.00 0.00 N ATOM 287 CA VAL A 21 -0.731 0.253 6.428 1.00 0.00 C ATOM 288 C VAL A 21 -1.137 -0.828 5.421 1.00 0.00 C ATOM 289 O VAL A 21 -2.037 -0.642 4.624 1.00 0.00 O ATOM 290 CB VAL A 21 -1.106 -0.186 7.855 1.00 0.00 C ATOM 291 CG1 VAL A 21 0.046 -0.994 8.461 1.00 0.00 C ATOM 292 CG2 VAL A 21 -1.380 1.034 8.748 1.00 0.00 C ATOM 0 H VAL A 21 -2.488 1.383 5.961 1.00 0.00 H new ATOM 0 HA VAL A 21 0.343 0.411 6.335 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.008 -0.795 7.800 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.220 -1.305 9.471 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.234 -1.875 7.848 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.944 -0.377 8.495 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.643 0.699 9.751 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.487 1.658 8.796 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.204 1.612 8.331 1.00 0.00 H new ATOM 302 N CYS A 22 -0.483 -1.961 5.458 1.00 0.00 N ATOM 303 CA CYS A 22 -0.826 -3.066 4.510 1.00 0.00 C ATOM 304 C CYS A 22 -1.764 -4.070 5.193 1.00 0.00 C ATOM 305 O CYS A 22 -1.350 -4.855 6.026 1.00 0.00 O ATOM 306 CB CYS A 22 0.512 -3.725 4.153 1.00 0.00 C ATOM 307 SG CYS A 22 0.236 -5.040 2.936 1.00 0.00 S ATOM 0 H CYS A 22 0.277 -2.170 6.106 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.341 -2.703 3.621 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.199 -2.981 3.750 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.977 -4.136 5.049 1.00 0.00 H new ATOM 312 N SER A 23 -3.027 -4.041 4.847 1.00 0.00 N ATOM 313 CA SER A 23 -4.006 -4.984 5.469 1.00 0.00 C ATOM 314 C SER A 23 -5.060 -5.407 4.439 1.00 0.00 C ATOM 315 O SER A 23 -5.431 -4.642 3.572 1.00 0.00 O ATOM 316 CB SER A 23 -4.652 -4.189 6.606 1.00 0.00 C ATOM 317 OG SER A 23 -5.518 -5.043 7.348 1.00 0.00 O ATOM 0 H SER A 23 -3.423 -3.402 4.158 1.00 0.00 H new ATOM 0 HA SER A 23 -3.531 -5.897 5.829 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.883 -3.777 7.259 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.213 -3.346 6.202 1.00 0.00 H new ATOM 0 HG SER A 23 -5.931 -4.536 8.078 1.00 0.00 H new ATOM 323 N HIS A 24 -5.542 -6.627 4.534 1.00 0.00 N ATOM 324 CA HIS A 24 -6.576 -7.129 3.567 1.00 0.00 C ATOM 325 C HIS A 24 -6.092 -6.973 2.115 1.00 0.00 C ATOM 326 O HIS A 24 -6.853 -6.618 1.232 1.00 0.00 O ATOM 327 CB HIS A 24 -7.826 -6.272 3.826 1.00 0.00 C ATOM 328 CG HIS A 24 -8.635 -6.884 4.938 1.00 0.00 C ATOM 329 ND1 HIS A 24 -9.324 -6.112 5.861 1.00 0.00 N ATOM 330 CD2 HIS A 24 -8.880 -8.191 5.288 1.00 0.00 C ATOM 331 CE1 HIS A 24 -9.942 -6.952 6.714 1.00 0.00 C ATOM 332 NE2 HIS A 24 -9.703 -8.230 6.407 1.00 0.00 N ATOM 0 H HIS A 24 -5.261 -7.302 5.246 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.779 -8.191 3.708 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.534 -5.256 4.091 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.427 -6.204 2.919 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.492 -9.056 4.771 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.555 -6.632 7.544 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.051 -9.058 6.891 1.00 0.00 H new ATOM 340 N ASN A 25 -4.829 -7.247 1.867 1.00 0.00 N ATOM 341 CA ASN A 25 -4.262 -7.133 0.482 1.00 0.00 C ATOM 342 C ASN A 25 -4.461 -5.716 -0.086 1.00 0.00 C ATOM 343 O ASN A 25 -4.679 -5.541 -1.271 1.00 0.00 O ATOM 344 CB ASN A 25 -5.024 -8.171 -0.356 1.00 0.00 C ATOM 345 CG ASN A 25 -4.196 -9.455 -0.460 1.00 0.00 C ATOM 346 OD1 ASN A 25 -4.513 -10.446 0.165 1.00 0.00 O ATOM 347 ND2 ASN A 25 -3.141 -9.480 -1.230 1.00 0.00 N ATOM 0 H ASN A 25 -4.160 -7.548 2.575 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.187 -7.314 0.473 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.990 -8.385 0.102 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.224 -7.774 -1.351 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.585 -10.332 -1.305 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.874 -8.648 -1.756 1.00 0.00 H new ATOM 354 N LYS A 26 -4.376 -4.706 0.748 1.00 0.00 N ATOM 355 CA LYS A 26 -4.547 -3.300 0.256 1.00 0.00 C ATOM 356 C LYS A 26 -3.998 -2.297 1.281 1.00 0.00 C ATOM 357 O LYS A 26 -3.533 -2.669 2.343 1.00 0.00 O ATOM 358 CB LYS A 26 -6.059 -3.109 0.056 1.00 0.00 C ATOM 359 CG LYS A 26 -6.795 -3.346 1.375 1.00 0.00 C ATOM 360 CD LYS A 26 -8.085 -2.523 1.400 1.00 0.00 C ATOM 361 CE LYS A 26 -7.869 -1.261 2.240 1.00 0.00 C ATOM 362 NZ LYS A 26 -9.173 -0.540 2.201 1.00 0.00 N ATOM 0 H LYS A 26 -4.196 -4.794 1.748 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.999 -3.128 -0.670 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.262 -2.101 -0.307 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.424 -3.801 -0.703 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.026 -4.405 1.489 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.157 -3.067 2.214 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.376 -2.252 0.385 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.899 -3.116 1.817 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.588 -1.512 3.263 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.067 -0.647 1.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.102 0.337 2.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.412 -0.308 1.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.917 -1.145 2.604 1.00 0.00 H new ATOM 376 N CYS A 27 -4.039 -1.030 0.957 1.00 0.00 N ATOM 377 CA CYS A 27 -3.513 0.012 1.888 1.00 0.00 C ATOM 378 C CYS A 27 -4.625 0.978 2.298 1.00 0.00 C ATOM 379 O CYS A 27 -5.380 1.452 1.472 1.00 0.00 O ATOM 380 CB CYS A 27 -2.438 0.745 1.086 1.00 0.00 C ATOM 381 SG CYS A 27 -0.955 -0.288 0.988 1.00 0.00 S ATOM 0 H CYS A 27 -4.417 -0.671 0.081 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.120 -0.420 2.808 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.805 0.970 0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.201 1.698 1.560 1.00 0.00 H new ATOM 386 N THR A 28 -4.721 1.280 3.567 1.00 0.00 N ATOM 387 CA THR A 28 -5.781 2.229 4.037 1.00 0.00 C ATOM 388 C THR A 28 -5.259 3.677 4.035 1.00 0.00 C ATOM 389 O THR A 28 -5.979 4.546 4.500 1.00 0.00 O ATOM 390 CB THR A 28 -6.124 1.774 5.465 1.00 0.00 C ATOM 391 OG1 THR A 28 -4.927 1.576 6.206 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.914 0.464 5.404 1.00 0.00 C ATOM 393 OXT THR A 28 -4.154 3.896 3.562 1.00 0.00 O ATOM 0 H THR A 28 -4.113 0.912 4.299 1.00 0.00 H new ATOM 0 HA THR A 28 -6.655 2.217 3.386 1.00 0.00 H new ATOM 0 HB THR A 28 -6.725 2.540 5.955 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.149 1.288 7.116 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.158 0.139 6.415 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.834 0.620 4.841 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.313 -0.301 4.913 1.00 0.00 H new TER 401 THR A 28