USER MOD reduce.3.24.130724 H: found=0, std=0, add=515, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 520 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 6 THR OG1 : rot -28:sc= 0.0276 USER MOD Single : A 10 SER OG : rot -120:sc= -1.77 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 136:sc= -1.6 USER MOD Single : A 26 HIS : no HD1:sc= -0.819 K(o=-0.82,f=-2) USER MOD Single : A 31 SER OG : rot 178:sc= -0.739 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0164 USER MOD Single : A 33 TYR OH : rot 64:sc= -4.24! USER MOD Single : A 36 MET CE :methyl -163:sc= -0.174 (180deg=-0.718) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.09 X(o=-0.09,f=0) USER MOD Single : A 48 GLN :FLIP amide:sc= -0.96 F(o=-1.8,f=-0.96) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot 15:sc= -4.83! USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 CYS SG : rot 180:sc= -0.132 USER MOD ----------------------------------------------------------------- ATOM 75 N THR A 6 4.692 -0.927 -7.688 1.00 0.00 N ATOM 76 CA THR A 6 5.355 -1.076 -6.397 1.00 0.00 C ATOM 77 C THR A 6 5.107 0.138 -5.503 1.00 0.00 C ATOM 78 O THR A 6 6.023 0.631 -4.844 1.00 0.00 O ATOM 79 CB THR A 6 6.858 -1.277 -6.597 1.00 0.00 C ATOM 80 OG1 THR A 6 7.445 -0.127 -7.178 1.00 0.00 O ATOM 81 CG2 THR A 6 7.190 -2.459 -7.480 1.00 0.00 C ATOM 0 HA THR A 6 4.936 -1.953 -5.904 1.00 0.00 H new ATOM 0 HB THR A 6 7.260 -1.464 -5.601 1.00 0.00 H new ATOM 0 HG1 THR A 6 6.779 0.339 -7.726 1.00 0.00 H new ATOM 0 HG21 THR A 6 8.272 -2.545 -7.581 1.00 0.00 H new ATOM 0 HG22 THR A 6 6.794 -3.370 -7.032 1.00 0.00 H new ATOM 0 HG23 THR A 6 6.744 -2.315 -8.464 1.00 0.00 H new ATOM 89 N VAL A 7 3.866 0.612 -5.480 1.00 0.00 N ATOM 90 CA VAL A 7 3.504 1.763 -4.663 1.00 0.00 C ATOM 91 C VAL A 7 2.071 1.647 -4.153 1.00 0.00 C ATOM 92 O VAL A 7 1.342 0.728 -4.528 1.00 0.00 O ATOM 93 CB VAL A 7 3.663 3.078 -5.441 1.00 0.00 C ATOM 94 CG1 VAL A 7 5.078 3.217 -5.983 1.00 0.00 C ATOM 95 CG2 VAL A 7 2.646 3.138 -6.556 1.00 0.00 C ATOM 0 H VAL A 7 3.095 0.217 -6.018 1.00 0.00 H new ATOM 0 HA VAL A 7 4.186 1.774 -3.813 1.00 0.00 H new ATOM 0 HB VAL A 7 3.487 3.913 -4.763 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.167 4.155 -6.530 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.787 3.211 -5.155 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.295 2.385 -6.652 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.763 4.072 -7.105 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.799 2.298 -7.233 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.642 3.087 -6.136 1.00 0.00 H new ATOM 105 N LEU A 8 1.670 2.584 -3.301 1.00 0.00 N ATOM 106 CA LEU A 8 0.321 2.581 -2.748 1.00 0.00 C ATOM 107 C LEU A 8 -0.160 3.999 -2.465 1.00 0.00 C ATOM 108 O LEU A 8 0.060 4.539 -1.381 1.00 0.00 O ATOM 109 CB LEU A 8 0.268 1.755 -1.464 1.00 0.00 C ATOM 110 CG LEU A 8 -0.926 0.805 -1.357 1.00 0.00 C ATOM 111 CD1 LEU A 8 -2.227 1.553 -1.607 1.00 0.00 C ATOM 112 CD2 LEU A 8 -0.776 -0.349 -2.336 1.00 0.00 C ATOM 0 H LEU A 8 2.258 3.353 -2.979 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.339 2.131 -3.490 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.186 1.172 -1.387 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.250 2.435 -0.612 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.954 0.398 -0.346 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.066 0.861 -1.527 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.339 2.346 -0.867 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.210 1.988 -2.606 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.634 -1.016 -2.247 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.723 0.041 -3.353 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.137 -0.901 -2.111 1.00 0.00 H new ATOM 124 N ARG A 9 -0.824 4.590 -3.447 1.00 0.00 N ATOM 125 CA ARG A 9 -1.349 5.942 -3.312 1.00 0.00 C ATOM 126 C ARG A 9 -2.783 5.916 -2.795 1.00 0.00 C ATOM 127 O ARG A 9 -3.543 4.994 -3.091 1.00 0.00 O ATOM 128 CB ARG A 9 -1.287 6.672 -4.655 1.00 0.00 C ATOM 129 CG ARG A 9 0.063 6.560 -5.345 1.00 0.00 C ATOM 130 CD ARG A 9 0.523 7.899 -5.898 1.00 0.00 C ATOM 131 NE ARG A 9 1.661 7.756 -6.802 1.00 0.00 N ATOM 132 CZ ARG A 9 2.029 8.683 -7.684 1.00 0.00 C ATOM 133 NH1 ARG A 9 1.353 9.821 -7.782 1.00 0.00 N ATOM 134 NH2 ARG A 9 3.077 8.472 -8.468 1.00 0.00 N ATOM 0 H ARG A 9 -1.013 4.153 -4.349 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.732 6.477 -2.590 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.057 6.270 -5.314 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.519 7.725 -4.498 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.803 6.184 -4.638 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.001 5.834 -6.155 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.302 8.376 -6.427 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.796 8.557 -5.073 1.00 0.00 H new ATOM 0 HE ARG A 9 2.206 6.895 -6.755 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.547 9.989 -7.180 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.639 10.528 -8.459 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.601 7.600 -8.395 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.359 9.182 -9.144 1.00 0.00 H new ATOM 148 N SER A 10 -3.148 6.933 -2.023 1.00 0.00 N ATOM 149 CA SER A 10 -4.493 7.025 -1.466 1.00 0.00 C ATOM 150 C SER A 10 -5.523 7.255 -2.571 1.00 0.00 C ATOM 151 O SER A 10 -5.234 7.909 -3.573 1.00 0.00 O ATOM 152 CB SER A 10 -4.566 8.157 -0.438 1.00 0.00 C ATOM 153 OG SER A 10 -4.580 7.645 0.883 1.00 0.00 O ATOM 0 H SER A 10 -2.532 7.705 -1.768 1.00 0.00 H new ATOM 0 HA SER A 10 -4.722 6.081 -0.971 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.712 8.823 -0.564 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.463 8.752 -0.610 1.00 0.00 H new ATOM 0 HG SER A 10 -5.403 7.926 1.334 1.00 0.00 H new ATOM 159 N PRO A 11 -6.742 6.715 -2.403 1.00 0.00 N ATOM 160 CA PRO A 11 -7.814 6.862 -3.392 1.00 0.00 C ATOM 161 C PRO A 11 -8.383 8.277 -3.426 1.00 0.00 C ATOM 162 O PRO A 11 -8.717 8.797 -4.491 1.00 0.00 O ATOM 163 CB PRO A 11 -8.876 5.871 -2.913 1.00 0.00 C ATOM 164 CG PRO A 11 -8.653 5.759 -1.445 1.00 0.00 C ATOM 165 CD PRO A 11 -7.171 5.917 -1.237 1.00 0.00 C ATOM 0 HA PRO A 11 -7.461 6.674 -4.406 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.881 6.230 -3.135 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.767 4.905 -3.405 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -9.207 6.528 -0.907 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.999 4.796 -1.070 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.949 6.426 -0.299 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.665 4.952 -1.203 1.00 0.00 H new ATOM 173 N SER A 12 -8.492 8.895 -2.255 1.00 0.00 N ATOM 174 CA SER A 12 -9.022 10.249 -2.153 1.00 0.00 C ATOM 175 C SER A 12 -8.468 10.960 -0.922 1.00 0.00 C ATOM 176 O SER A 12 -7.566 10.454 -0.254 1.00 0.00 O ATOM 177 CB SER A 12 -10.550 10.218 -2.093 1.00 0.00 C ATOM 178 OG SER A 12 -11.003 9.847 -0.803 1.00 0.00 O ATOM 0 H SER A 12 -8.220 8.480 -1.364 1.00 0.00 H new ATOM 0 HA SER A 12 -8.711 10.801 -3.040 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.947 11.199 -2.353 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.932 9.514 -2.832 1.00 0.00 H new ATOM 0 HG SER A 12 -11.983 9.836 -0.791 1.00 0.00 H new ATOM 184 N ALA A 13 -9.014 12.136 -0.629 1.00 0.00 N ATOM 185 CA ALA A 13 -8.574 12.917 0.521 1.00 0.00 C ATOM 186 C ALA A 13 -9.117 12.333 1.821 1.00 0.00 C ATOM 187 O ALA A 13 -10.329 12.277 2.030 1.00 0.00 O ATOM 188 CB ALA A 13 -9.007 14.367 0.370 1.00 0.00 C ATOM 0 H ALA A 13 -9.761 12.569 -1.172 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.486 12.877 0.562 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.672 14.939 1.235 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.566 14.786 -0.535 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -10.094 14.417 0.301 1.00 0.00 H new ATOM 194 N GLY A 14 -8.212 11.901 2.693 1.00 0.00 N ATOM 195 CA GLY A 14 -8.619 11.328 3.962 1.00 0.00 C ATOM 196 C GLY A 14 -7.614 11.590 5.066 1.00 0.00 C ATOM 197 O GLY A 14 -7.037 12.674 5.145 1.00 0.00 O ATOM 0 H GLY A 14 -7.204 11.938 2.543 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.586 11.741 4.250 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.753 10.253 3.845 1.00 0.00 H new ATOM 201 N LYS A 15 -7.405 10.594 5.921 1.00 0.00 N ATOM 202 CA LYS A 15 -6.462 10.721 7.026 1.00 0.00 C ATOM 203 C LYS A 15 -6.081 9.351 7.576 1.00 0.00 C ATOM 204 O LYS A 15 -6.916 8.451 7.659 1.00 0.00 O ATOM 205 CB LYS A 15 -7.063 11.582 8.140 1.00 0.00 C ATOM 206 CG LYS A 15 -6.030 12.119 9.117 1.00 0.00 C ATOM 207 CD LYS A 15 -5.987 11.294 10.393 1.00 0.00 C ATOM 208 CE LYS A 15 -7.068 11.725 11.372 1.00 0.00 C ATOM 209 NZ LYS A 15 -6.625 12.865 12.222 1.00 0.00 N ATOM 0 H LYS A 15 -7.876 9.691 5.870 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.561 11.204 6.649 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.598 12.420 7.692 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.797 10.992 8.688 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.047 12.115 8.647 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.263 13.156 9.361 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.114 10.239 10.150 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.008 11.397 10.861 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.964 12.010 10.821 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.339 10.882 12.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.390 13.129 12.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.785 12.585 12.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.391 13.678 11.618 1.00 0.00 H new ATOM 223 N LEU A 16 -4.815 9.199 7.951 1.00 0.00 N ATOM 224 CA LEU A 16 -4.322 7.937 8.492 1.00 0.00 C ATOM 225 C LEU A 16 -4.939 7.653 9.859 1.00 0.00 C ATOM 226 O LEU A 16 -4.483 8.174 10.877 1.00 0.00 O ATOM 227 CB LEU A 16 -2.796 7.972 8.607 1.00 0.00 C ATOM 228 CG LEU A 16 -2.118 6.605 8.716 1.00 0.00 C ATOM 229 CD1 LEU A 16 -2.596 5.679 7.608 1.00 0.00 C ATOM 230 CD2 LEU A 16 -0.605 6.757 8.669 1.00 0.00 C ATOM 0 H LEU A 16 -4.111 9.935 7.890 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.612 7.138 7.809 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.394 8.490 7.736 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.527 8.563 9.482 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.391 6.162 9.673 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.102 4.712 7.703 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.675 5.544 7.686 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.354 6.116 6.639 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.138 5.775 8.748 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.315 7.222 7.727 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.276 7.383 9.499 1.00 0.00 H new ATOM 242 N THR A 17 -5.982 6.828 9.873 1.00 0.00 N ATOM 243 CA THR A 17 -6.664 6.481 11.115 1.00 0.00 C ATOM 244 C THR A 17 -5.861 5.466 11.926 1.00 0.00 C ATOM 245 O THR A 17 -5.771 5.572 13.149 1.00 0.00 O ATOM 246 CB THR A 17 -8.061 5.928 10.820 1.00 0.00 C ATOM 247 OG1 THR A 17 -8.794 5.754 12.019 1.00 0.00 O ATOM 248 CG2 THR A 17 -8.041 4.598 10.098 1.00 0.00 C ATOM 0 H THR A 17 -6.373 6.388 9.040 1.00 0.00 H new ATOM 0 HA THR A 17 -6.757 7.391 11.708 1.00 0.00 H new ATOM 0 HB THR A 17 -8.532 6.667 10.171 1.00 0.00 H new ATOM 0 HG1 THR A 17 -9.684 5.401 11.810 1.00 0.00 H new ATOM 0 HG21 THR A 17 -9.064 4.265 9.921 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.525 4.710 9.144 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.520 3.861 10.708 1.00 0.00 H new ATOM 256 N GLN A 18 -5.283 4.480 11.244 1.00 0.00 N ATOM 257 CA GLN A 18 -4.496 3.451 11.917 1.00 0.00 C ATOM 258 C GLN A 18 -3.676 2.640 10.914 1.00 0.00 C ATOM 259 O GLN A 18 -3.423 3.093 9.797 1.00 0.00 O ATOM 260 CB GLN A 18 -5.420 2.527 12.716 1.00 0.00 C ATOM 261 CG GLN A 18 -4.863 2.137 14.075 1.00 0.00 C ATOM 262 CD GLN A 18 -5.912 2.179 15.170 1.00 0.00 C ATOM 263 OE1 GLN A 18 -6.440 3.241 15.499 1.00 0.00 O ATOM 264 NE2 GLN A 18 -6.219 1.020 15.740 1.00 0.00 N ATOM 0 H GLN A 18 -5.344 4.372 10.232 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.802 3.942 12.599 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.382 3.021 12.855 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -5.606 1.623 12.136 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.444 1.132 14.017 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.045 2.809 14.335 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.756 0.164 15.436 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.918 0.986 16.482 1.00 0.00 H new ATOM 273 N TYR A 19 -3.261 1.441 11.318 1.00 0.00 N ATOM 274 CA TYR A 19 -2.469 0.573 10.454 1.00 0.00 C ATOM 275 C TYR A 19 -2.750 -0.897 10.755 1.00 0.00 C ATOM 276 O TYR A 19 -2.982 -1.272 11.904 1.00 0.00 O ATOM 277 CB TYR A 19 -0.978 0.865 10.631 1.00 0.00 C ATOM 278 CG TYR A 19 -0.513 0.800 12.069 1.00 0.00 C ATOM 279 CD1 TYR A 19 -0.230 -0.419 12.672 1.00 0.00 C ATOM 280 CD2 TYR A 19 -0.358 1.957 12.822 1.00 0.00 C ATOM 281 CE1 TYR A 19 0.195 -0.483 13.986 1.00 0.00 C ATOM 282 CE2 TYR A 19 0.067 1.901 14.135 1.00 0.00 C ATOM 283 CZ TYR A 19 0.342 0.679 14.712 1.00 0.00 C ATOM 284 OH TYR A 19 0.765 0.620 16.020 1.00 0.00 O ATOM 0 H TYR A 19 -3.461 1.050 12.239 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.752 0.775 9.421 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.404 0.151 10.040 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.761 1.856 10.232 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.344 -1.331 12.105 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.573 2.916 12.374 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.411 -1.438 14.441 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.183 2.810 14.707 1.00 0.00 H new ATOM 0 HH TYR A 19 0.817 1.527 16.388 1.00 0.00 H new ATOM 294 N THR A 20 -2.733 -1.723 9.713 1.00 0.00 N ATOM 295 CA THR A 20 -2.992 -3.151 9.863 1.00 0.00 C ATOM 296 C THR A 20 -1.693 -3.948 9.966 1.00 0.00 C ATOM 297 O THR A 20 -1.692 -5.085 10.438 1.00 0.00 O ATOM 298 CB THR A 20 -3.823 -3.665 8.686 1.00 0.00 C ATOM 299 OG1 THR A 20 -3.019 -3.807 7.529 1.00 0.00 O ATOM 300 CG2 THR A 20 -4.983 -2.761 8.331 1.00 0.00 C ATOM 0 H THR A 20 -2.543 -1.428 8.755 1.00 0.00 H new ATOM 0 HA THR A 20 -3.550 -3.290 10.789 1.00 0.00 H new ATOM 0 HB THR A 20 -4.220 -4.626 9.012 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.231 -4.655 7.086 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.530 -3.185 7.489 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.650 -2.671 9.188 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.606 -1.775 8.060 1.00 0.00 H new ATOM 308 N VAL A 21 -0.590 -3.353 9.521 1.00 0.00 N ATOM 309 CA VAL A 21 0.704 -4.025 9.567 1.00 0.00 C ATOM 310 C VAL A 21 1.844 -3.028 9.751 1.00 0.00 C ATOM 311 O VAL A 21 1.782 -1.899 9.264 1.00 0.00 O ATOM 312 CB VAL A 21 0.957 -4.847 8.288 1.00 0.00 C ATOM 313 CG1 VAL A 21 -0.093 -5.937 8.138 1.00 0.00 C ATOM 314 CG2 VAL A 21 0.978 -3.944 7.062 1.00 0.00 C ATOM 0 H VAL A 21 -0.566 -2.413 9.127 1.00 0.00 H new ATOM 0 HA VAL A 21 0.676 -4.697 10.424 1.00 0.00 H new ATOM 0 HB VAL A 21 1.934 -5.323 8.374 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.102 -6.507 7.230 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.052 -6.603 9.000 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.082 -5.483 8.077 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.158 -4.545 6.171 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.019 -3.435 6.969 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.772 -3.205 7.168 1.00 0.00 H new ATOM 324 N GLU A 22 2.885 -3.457 10.457 1.00 0.00 N ATOM 325 CA GLU A 22 4.044 -2.610 10.709 1.00 0.00 C ATOM 326 C GLU A 22 4.820 -2.351 9.419 1.00 0.00 C ATOM 327 O GLU A 22 4.338 -2.646 8.325 1.00 0.00 O ATOM 328 CB GLU A 22 4.958 -3.263 11.749 1.00 0.00 C ATOM 329 CG GLU A 22 5.615 -4.546 11.264 1.00 0.00 C ATOM 330 CD GLU A 22 5.567 -5.653 12.299 1.00 0.00 C ATOM 331 OE1 GLU A 22 6.446 -5.676 13.185 1.00 0.00 O ATOM 332 OE2 GLU A 22 4.649 -6.497 12.223 1.00 0.00 O ATOM 0 H GLU A 22 2.949 -4.389 10.866 1.00 0.00 H new ATOM 0 HA GLU A 22 3.690 -1.654 11.095 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.734 -2.553 12.035 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.377 -3.479 12.646 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.118 -4.883 10.354 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.654 -4.342 11.003 1.00 0.00 H new ATOM 339 N ASP A 23 6.022 -1.800 9.556 1.00 0.00 N ATOM 340 CA ASP A 23 6.862 -1.503 8.402 1.00 0.00 C ATOM 341 C ASP A 23 7.163 -2.770 7.606 1.00 0.00 C ATOM 342 O ASP A 23 7.485 -3.812 8.176 1.00 0.00 O ATOM 343 CB ASP A 23 8.169 -0.848 8.852 1.00 0.00 C ATOM 344 CG ASP A 23 8.987 -1.748 9.757 1.00 0.00 C ATOM 345 OD1 ASP A 23 9.734 -2.599 9.229 1.00 0.00 O ATOM 346 OD2 ASP A 23 8.879 -1.604 10.993 1.00 0.00 O ATOM 0 H ASP A 23 6.436 -1.550 10.454 1.00 0.00 H new ATOM 0 HA ASP A 23 6.319 -0.811 7.758 1.00 0.00 H new ATOM 0 HB2 ASP A 23 8.761 -0.585 7.975 1.00 0.00 H new ATOM 0 HB3 ASP A 23 7.945 0.081 9.376 1.00 0.00 H new ATOM 351 N GLY A 24 7.054 -2.671 6.285 1.00 0.00 N ATOM 352 CA GLY A 24 7.316 -3.813 5.429 1.00 0.00 C ATOM 353 C GLY A 24 6.413 -4.990 5.738 1.00 0.00 C ATOM 354 O GLY A 24 6.770 -6.139 5.478 1.00 0.00 O ATOM 0 H GLY A 24 6.788 -1.819 5.792 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.182 -3.520 4.388 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.356 -4.118 5.544 1.00 0.00 H new ATOM 358 N GLY A 25 5.238 -4.705 6.291 1.00 0.00 N ATOM 359 CA GLY A 25 4.301 -5.762 6.622 1.00 0.00 C ATOM 360 C GLY A 25 3.889 -6.568 5.407 1.00 0.00 C ATOM 361 O GLY A 25 3.188 -6.067 4.528 1.00 0.00 O ATOM 0 H GLY A 25 4.919 -3.763 6.515 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.752 -6.426 7.360 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.415 -5.327 7.084 1.00 0.00 H new ATOM 365 N HIS A 26 4.330 -7.820 5.356 1.00 0.00 N ATOM 366 CA HIS A 26 4.008 -8.698 4.237 1.00 0.00 C ATOM 367 C HIS A 26 2.503 -8.929 4.139 1.00 0.00 C ATOM 368 O HIS A 26 1.869 -9.378 5.094 1.00 0.00 O ATOM 369 CB HIS A 26 4.732 -10.037 4.389 1.00 0.00 C ATOM 370 CG HIS A 26 4.398 -10.758 5.658 1.00 0.00 C ATOM 371 ND1 HIS A 26 3.277 -11.548 5.802 1.00 0.00 N ATOM 372 CD2 HIS A 26 5.046 -10.807 6.846 1.00 0.00 C ATOM 373 CE1 HIS A 26 3.249 -12.050 7.024 1.00 0.00 C ATOM 374 NE2 HIS A 26 4.311 -11.617 7.677 1.00 0.00 N ATOM 0 H HIS A 26 4.911 -8.250 6.076 1.00 0.00 H new ATOM 0 HA HIS A 26 4.342 -8.213 3.320 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.481 -10.675 3.542 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.808 -9.865 4.351 1.00 0.00 H new ATOM 0 HD2 HIS A 26 5.969 -10.303 7.094 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.486 -12.704 7.421 1.00 0.00 H new ATOM 0 HE2 HIS A 26 4.548 -11.847 8.642 1.00 0.00 H new ATOM 383 N VAL A 27 1.937 -8.619 2.976 1.00 0.00 N ATOM 384 CA VAL A 27 0.507 -8.793 2.752 1.00 0.00 C ATOM 385 C VAL A 27 0.221 -9.188 1.307 1.00 0.00 C ATOM 386 O VAL A 27 0.802 -8.632 0.374 1.00 0.00 O ATOM 387 CB VAL A 27 -0.273 -7.508 3.084 1.00 0.00 C ATOM 388 CG1 VAL A 27 -0.178 -7.194 4.570 1.00 0.00 C ATOM 389 CG2 VAL A 27 0.238 -6.343 2.250 1.00 0.00 C ATOM 0 H VAL A 27 2.447 -8.246 2.175 1.00 0.00 H new ATOM 0 HA VAL A 27 0.178 -9.592 3.416 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.323 -7.667 2.837 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.735 -6.282 4.786 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.598 -8.020 5.144 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.867 -7.054 4.846 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.325 -5.443 2.498 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.295 -6.180 2.462 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.111 -6.570 1.191 1.00 0.00 H new ATOM 399 N GLU A 28 -0.678 -10.151 1.127 1.00 0.00 N ATOM 400 CA GLU A 28 -1.041 -10.620 -0.206 1.00 0.00 C ATOM 401 C GLU A 28 -2.112 -9.726 -0.824 1.00 0.00 C ATOM 402 O GLU A 28 -2.801 -8.988 -0.119 1.00 0.00 O ATOM 403 CB GLU A 28 -1.536 -12.068 -0.144 1.00 0.00 C ATOM 404 CG GLU A 28 -2.900 -12.221 0.510 1.00 0.00 C ATOM 405 CD GLU A 28 -2.882 -13.182 1.683 1.00 0.00 C ATOM 406 OE1 GLU A 28 -2.378 -14.313 1.517 1.00 0.00 O ATOM 407 OE2 GLU A 28 -3.372 -12.804 2.768 1.00 0.00 O ATOM 0 H GLU A 28 -1.168 -10.622 1.887 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.152 -10.576 -0.835 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.581 -12.471 -1.156 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.810 -12.667 0.406 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.247 -11.245 0.850 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.617 -12.573 -0.232 1.00 0.00 H new ATOM 414 N ALA A 29 -2.250 -9.800 -2.145 1.00 0.00 N ATOM 415 CA ALA A 29 -3.240 -9.000 -2.861 1.00 0.00 C ATOM 416 C ALA A 29 -4.609 -9.079 -2.190 1.00 0.00 C ATOM 417 O ALA A 29 -5.140 -10.168 -1.970 1.00 0.00 O ATOM 418 CB ALA A 29 -3.334 -9.450 -4.311 1.00 0.00 C ATOM 0 H ALA A 29 -1.688 -10.407 -2.742 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.914 -7.960 -2.834 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -4.076 -8.845 -4.832 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.364 -9.330 -4.793 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.630 -10.498 -4.348 1.00 0.00 H new ATOM 424 N GLY A 30 -5.174 -7.921 -1.868 1.00 0.00 N ATOM 425 CA GLY A 30 -6.475 -7.885 -1.226 1.00 0.00 C ATOM 426 C GLY A 30 -6.378 -7.701 0.276 1.00 0.00 C ATOM 427 O GLY A 30 -7.314 -7.213 0.909 1.00 0.00 O ATOM 0 H GLY A 30 -4.755 -7.007 -2.040 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -7.064 -7.072 -1.651 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.008 -8.811 -1.441 1.00 0.00 H new ATOM 431 N SER A 31 -5.244 -8.093 0.849 1.00 0.00 N ATOM 432 CA SER A 31 -5.032 -7.968 2.286 1.00 0.00 C ATOM 433 C SER A 31 -4.846 -6.508 2.682 1.00 0.00 C ATOM 434 O SER A 31 -4.043 -5.790 2.085 1.00 0.00 O ATOM 435 CB SER A 31 -3.812 -8.785 2.717 1.00 0.00 C ATOM 436 OG SER A 31 -4.074 -10.175 2.633 1.00 0.00 O ATOM 0 H SER A 31 -4.459 -8.499 0.340 1.00 0.00 H new ATOM 0 HA SER A 31 -5.916 -8.354 2.793 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.960 -8.533 2.085 1.00 0.00 H new ATOM 0 HB3 SER A 31 -3.538 -8.524 3.739 1.00 0.00 H new ATOM 0 HG SER A 31 -3.271 -10.675 2.888 1.00 0.00 H new ATOM 442 N SER A 32 -5.594 -6.074 3.690 1.00 0.00 N ATOM 443 CA SER A 32 -5.512 -4.698 4.164 1.00 0.00 C ATOM 444 C SER A 32 -4.154 -4.421 4.801 1.00 0.00 C ATOM 445 O SER A 32 -3.644 -5.228 5.578 1.00 0.00 O ATOM 446 CB SER A 32 -6.628 -4.416 5.172 1.00 0.00 C ATOM 447 OG SER A 32 -6.749 -5.473 6.108 1.00 0.00 O ATOM 0 H SER A 32 -6.264 -6.655 4.194 1.00 0.00 H new ATOM 0 HA SER A 32 -5.632 -4.037 3.305 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.421 -3.483 5.697 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.573 -4.283 4.645 1.00 0.00 H new ATOM 0 HG SER A 32 -7.468 -5.268 6.742 1.00 0.00 H new ATOM 453 N TYR A 33 -3.574 -3.274 4.464 1.00 0.00 N ATOM 454 CA TYR A 33 -2.274 -2.885 5.001 1.00 0.00 C ATOM 455 C TYR A 33 -2.396 -1.673 5.925 1.00 0.00 C ATOM 456 O TYR A 33 -1.462 -1.346 6.656 1.00 0.00 O ATOM 457 CB TYR A 33 -1.300 -2.578 3.860 1.00 0.00 C ATOM 458 CG TYR A 33 -1.625 -1.307 3.106 1.00 0.00 C ATOM 459 CD1 TYR A 33 -1.106 -0.084 3.513 1.00 0.00 C ATOM 460 CD2 TYR A 33 -2.451 -1.330 1.990 1.00 0.00 C ATOM 461 CE1 TYR A 33 -1.400 1.079 2.828 1.00 0.00 C ATOM 462 CE2 TYR A 33 -2.750 -0.171 1.299 1.00 0.00 C ATOM 463 CZ TYR A 33 -2.222 1.030 1.723 1.00 0.00 C ATOM 464 OH TYR A 33 -2.517 2.187 1.039 1.00 0.00 O ATOM 0 H TYR A 33 -3.984 -2.597 3.821 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.889 -3.720 5.586 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.292 -2.501 4.266 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.299 -3.414 3.161 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.462 -0.042 4.379 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.867 -2.269 1.656 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.988 2.022 3.157 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.393 -0.206 0.432 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.697 2.555 0.649 1.00 0.00 H new ATOM 474 N ALA A 34 -3.550 -1.011 5.888 1.00 0.00 N ATOM 475 CA ALA A 34 -3.785 0.162 6.721 1.00 0.00 C ATOM 476 C ALA A 34 -5.237 0.613 6.630 1.00 0.00 C ATOM 477 O ALA A 34 -6.080 -0.080 6.061 1.00 0.00 O ATOM 478 CB ALA A 34 -2.857 1.295 6.313 1.00 0.00 C ATOM 0 H ALA A 34 -4.335 -1.268 5.290 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.576 -0.110 7.756 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.044 2.164 6.944 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -1.821 0.977 6.431 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.039 1.557 5.271 1.00 0.00 H new ATOM 484 N GLU A 35 -5.521 1.780 7.195 1.00 0.00 N ATOM 485 CA GLU A 35 -6.870 2.329 7.181 1.00 0.00 C ATOM 486 C GLU A 35 -6.830 3.850 7.100 1.00 0.00 C ATOM 487 O GLU A 35 -5.800 4.468 7.368 1.00 0.00 O ATOM 488 CB GLU A 35 -7.631 1.894 8.435 1.00 0.00 C ATOM 489 CG GLU A 35 -7.534 0.405 8.722 1.00 0.00 C ATOM 490 CD GLU A 35 -8.709 -0.112 9.529 1.00 0.00 C ATOM 491 OE1 GLU A 35 -9.444 0.716 10.105 1.00 0.00 O ATOM 492 OE2 GLU A 35 -8.892 -1.346 9.586 1.00 0.00 O ATOM 0 H GLU A 35 -4.833 2.365 7.669 1.00 0.00 H new ATOM 0 HA GLU A 35 -7.386 1.947 6.300 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.247 2.446 9.293 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -8.681 2.166 8.325 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.478 -0.140 7.780 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -6.610 0.203 9.263 1.00 0.00 H new ATOM 499 N MET A 36 -7.956 4.450 6.731 1.00 0.00 N ATOM 500 CA MET A 36 -8.042 5.901 6.619 1.00 0.00 C ATOM 501 C MET A 36 -9.466 6.384 6.874 1.00 0.00 C ATOM 502 O MET A 36 -10.398 6.010 6.162 1.00 0.00 O ATOM 503 CB MET A 36 -7.569 6.358 5.237 1.00 0.00 C ATOM 504 CG MET A 36 -8.497 5.947 4.104 1.00 0.00 C ATOM 505 SD MET A 36 -7.603 5.431 2.626 1.00 0.00 S ATOM 506 CE MET A 36 -8.874 4.509 1.765 1.00 0.00 C ATOM 0 H MET A 36 -8.819 3.956 6.505 1.00 0.00 H new ATOM 0 HA MET A 36 -7.392 6.338 7.377 1.00 0.00 H new ATOM 0 HB2 MET A 36 -7.470 7.444 5.238 1.00 0.00 H new ATOM 0 HB3 MET A 36 -6.577 5.948 5.049 1.00 0.00 H new ATOM 0 HG2 MET A 36 -9.136 5.131 4.441 1.00 0.00 H new ATOM 0 HG3 MET A 36 -9.152 6.782 3.855 1.00 0.00 H new ATOM 0 HE1 MET A 36 -8.414 3.882 1.001 1.00 0.00 H new ATOM 0 HE2 MET A 36 -9.412 3.881 2.475 1.00 0.00 H new ATOM 0 HE3 MET A 36 -9.571 5.203 1.294 1.00 0.00 H new ATOM 516 N GLU A 37 -9.625 7.218 7.897 1.00 0.00 N ATOM 517 CA GLU A 37 -10.933 7.755 8.251 1.00 0.00 C ATOM 518 C GLU A 37 -11.202 9.064 7.517 1.00 0.00 C ATOM 519 O GLU A 37 -10.678 10.115 7.888 1.00 0.00 O ATOM 520 CB GLU A 37 -11.025 7.975 9.762 1.00 0.00 C ATOM 521 CG GLU A 37 -12.419 8.354 10.237 1.00 0.00 C ATOM 522 CD GLU A 37 -12.523 8.413 11.749 1.00 0.00 C ATOM 523 OE1 GLU A 37 -12.058 7.464 12.414 1.00 0.00 O ATOM 524 OE2 GLU A 37 -13.070 9.409 12.267 1.00 0.00 O ATOM 0 H GLU A 37 -8.863 7.536 8.496 1.00 0.00 H new ATOM 0 HA GLU A 37 -11.689 7.030 7.950 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -10.711 7.065 10.273 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -10.326 8.760 10.050 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -12.690 9.324 9.820 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -13.139 7.630 9.855 1.00 0.00 H new ATOM 531 N VAL A 38 -12.024 8.993 6.477 1.00 0.00 N ATOM 532 CA VAL A 38 -12.369 10.170 5.691 1.00 0.00 C ATOM 533 C VAL A 38 -13.633 10.831 6.240 1.00 0.00 C ATOM 534 O VAL A 38 -14.345 10.242 7.054 1.00 0.00 O ATOM 535 CB VAL A 38 -12.571 9.805 4.204 1.00 0.00 C ATOM 536 CG1 VAL A 38 -13.762 8.875 4.031 1.00 0.00 C ATOM 537 CG2 VAL A 38 -12.735 11.056 3.355 1.00 0.00 C ATOM 0 H VAL A 38 -12.465 8.130 6.158 1.00 0.00 H new ATOM 0 HA VAL A 38 -11.540 10.874 5.765 1.00 0.00 H new ATOM 0 HB VAL A 38 -11.679 9.280 3.863 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -13.884 8.632 2.975 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -13.593 7.959 4.597 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -14.664 9.367 4.397 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -12.876 10.772 2.312 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -13.604 11.618 3.699 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -11.843 11.676 3.445 1.00 0.00 H new ATOM 547 N MET A 39 -13.905 12.057 5.802 1.00 0.00 N ATOM 548 CA MET A 39 -15.079 12.791 6.265 1.00 0.00 C ATOM 549 C MET A 39 -16.360 11.992 6.034 1.00 0.00 C ATOM 550 O MET A 39 -17.352 12.179 6.737 1.00 0.00 O ATOM 551 CB MET A 39 -15.174 14.142 5.555 1.00 0.00 C ATOM 552 CG MET A 39 -13.853 14.892 5.496 1.00 0.00 C ATOM 553 SD MET A 39 -14.061 16.678 5.633 1.00 0.00 S ATOM 554 CE MET A 39 -13.167 17.008 7.149 1.00 0.00 C ATOM 0 H MET A 39 -13.330 12.563 5.128 1.00 0.00 H new ATOM 0 HA MET A 39 -14.968 12.955 7.337 1.00 0.00 H new ATOM 0 HB2 MET A 39 -15.539 13.985 4.540 1.00 0.00 H new ATOM 0 HB3 MET A 39 -15.911 14.761 6.066 1.00 0.00 H new ATOM 0 HG2 MET A 39 -13.205 14.543 6.300 1.00 0.00 H new ATOM 0 HG3 MET A 39 -13.349 14.660 4.558 1.00 0.00 H new ATOM 0 HE1 MET A 39 -13.205 18.075 7.369 1.00 0.00 H new ATOM 0 HE2 MET A 39 -13.623 16.452 7.968 1.00 0.00 H new ATOM 0 HE3 MET A 39 -12.128 16.698 7.034 1.00 0.00 H new ATOM 564 N LYS A 40 -16.332 11.100 5.050 1.00 0.00 N ATOM 565 CA LYS A 40 -17.486 10.275 4.736 1.00 0.00 C ATOM 566 C LYS A 40 -17.636 9.147 5.755 1.00 0.00 C ATOM 567 O LYS A 40 -18.496 9.202 6.634 1.00 0.00 O ATOM 568 CB LYS A 40 -17.345 9.704 3.325 1.00 0.00 C ATOM 569 CG LYS A 40 -18.489 8.795 2.920 1.00 0.00 C ATOM 570 CD LYS A 40 -19.587 9.569 2.212 1.00 0.00 C ATOM 571 CE LYS A 40 -20.950 8.935 2.437 1.00 0.00 C ATOM 572 NZ LYS A 40 -21.185 7.784 1.522 1.00 0.00 N ATOM 0 H LYS A 40 -15.520 10.932 4.457 1.00 0.00 H new ATOM 0 HA LYS A 40 -18.382 10.894 4.781 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -17.277 10.527 2.614 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -16.410 9.148 3.259 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -18.116 8.008 2.265 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -18.898 8.306 3.804 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -19.599 10.598 2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -19.375 9.608 1.144 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -21.028 8.599 3.471 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.728 9.683 2.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -22.125 7.380 1.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.136 8.109 0.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -20.458 7.058 1.683 1.00 0.00 H new ATOM 586 N MET A 41 -16.790 8.129 5.632 1.00 0.00 N ATOM 587 CA MET A 41 -16.824 6.990 6.543 1.00 0.00 C ATOM 588 C MET A 41 -15.441 6.358 6.671 1.00 0.00 C ATOM 589 O MET A 41 -14.471 6.843 6.089 1.00 0.00 O ATOM 590 CB MET A 41 -17.830 5.947 6.053 1.00 0.00 C ATOM 591 CG MET A 41 -19.248 6.192 6.541 1.00 0.00 C ATOM 592 SD MET A 41 -20.154 4.661 6.838 1.00 0.00 S ATOM 593 CE MET A 41 -20.870 4.998 8.445 1.00 0.00 C ATOM 0 H MET A 41 -16.072 8.070 4.910 1.00 0.00 H new ATOM 0 HA MET A 41 -17.134 7.349 7.524 1.00 0.00 H new ATOM 0 HB2 MET A 41 -17.827 5.936 4.963 1.00 0.00 H new ATOM 0 HB3 MET A 41 -17.507 4.960 6.383 1.00 0.00 H new ATOM 0 HG2 MET A 41 -19.216 6.775 7.461 1.00 0.00 H new ATOM 0 HG3 MET A 41 -19.784 6.790 5.804 1.00 0.00 H new ATOM 0 HE1 MET A 41 -21.462 4.141 8.766 1.00 0.00 H new ATOM 0 HE2 MET A 41 -20.074 5.180 9.167 1.00 0.00 H new ATOM 0 HE3 MET A 41 -21.510 5.878 8.381 1.00 0.00 H new ATOM 603 N ILE A 42 -15.358 5.272 7.432 1.00 0.00 N ATOM 604 CA ILE A 42 -14.094 4.572 7.630 1.00 0.00 C ATOM 605 C ILE A 42 -13.806 3.633 6.463 1.00 0.00 C ATOM 606 O ILE A 42 -14.725 3.067 5.869 1.00 0.00 O ATOM 607 CB ILE A 42 -14.100 3.763 8.944 1.00 0.00 C ATOM 608 CG1 ILE A 42 -12.754 3.065 9.154 1.00 0.00 C ATOM 609 CG2 ILE A 42 -15.234 2.748 8.936 1.00 0.00 C ATOM 610 CD1 ILE A 42 -11.577 4.014 9.187 1.00 0.00 C ATOM 0 H ILE A 42 -16.151 4.857 7.922 1.00 0.00 H new ATOM 0 HA ILE A 42 -13.312 5.329 7.687 1.00 0.00 H new ATOM 0 HB ILE A 42 -14.259 4.453 9.773 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -12.786 2.507 10.090 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -12.602 2.339 8.355 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -15.225 2.185 9.869 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -16.187 3.268 8.835 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -15.103 2.063 8.098 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -10.658 3.448 9.339 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -11.519 4.554 8.242 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -11.705 4.724 10.004 1.00 0.00 H new ATOM 622 N MET A 43 -12.528 3.472 6.135 1.00 0.00 N ATOM 623 CA MET A 43 -12.130 2.601 5.035 1.00 0.00 C ATOM 624 C MET A 43 -10.803 1.909 5.331 1.00 0.00 C ATOM 625 O MET A 43 -10.030 2.360 6.176 1.00 0.00 O ATOM 626 CB MET A 43 -12.021 3.403 3.737 1.00 0.00 C ATOM 627 CG MET A 43 -13.365 3.714 3.099 1.00 0.00 C ATOM 628 SD MET A 43 -14.022 2.327 2.153 1.00 0.00 S ATOM 629 CE MET A 43 -15.228 3.160 1.124 1.00 0.00 C ATOM 0 H MET A 43 -11.753 3.931 6.613 1.00 0.00 H new ATOM 0 HA MET A 43 -12.897 1.835 4.921 1.00 0.00 H new ATOM 0 HB2 MET A 43 -11.500 4.338 3.940 1.00 0.00 H new ATOM 0 HB3 MET A 43 -11.411 2.846 3.026 1.00 0.00 H new ATOM 0 HG2 MET A 43 -14.077 3.988 3.877 1.00 0.00 H new ATOM 0 HG3 MET A 43 -13.260 4.579 2.444 1.00 0.00 H new ATOM 0 HE1 MET A 43 -15.721 2.432 0.480 1.00 0.00 H new ATOM 0 HE2 MET A 43 -15.971 3.647 1.756 1.00 0.00 H new ATOM 0 HE3 MET A 43 -14.727 3.908 0.510 1.00 0.00 H new ATOM 639 N THR A 44 -10.548 0.811 4.626 1.00 0.00 N ATOM 640 CA THR A 44 -9.316 0.052 4.807 1.00 0.00 C ATOM 641 C THR A 44 -8.524 -0.014 3.505 1.00 0.00 C ATOM 642 O THR A 44 -9.074 -0.323 2.448 1.00 0.00 O ATOM 643 CB THR A 44 -9.628 -1.366 5.297 1.00 0.00 C ATOM 644 OG1 THR A 44 -10.979 -1.469 5.713 1.00 0.00 O ATOM 645 CG2 THR A 44 -8.758 -1.805 6.455 1.00 0.00 C ATOM 0 H THR A 44 -11.179 0.427 3.923 1.00 0.00 H new ATOM 0 HA THR A 44 -8.713 0.563 5.557 1.00 0.00 H new ATOM 0 HB THR A 44 -9.426 -2.015 4.445 1.00 0.00 H new ATOM 0 HG1 THR A 44 -11.158 -2.382 6.020 1.00 0.00 H new ATOM 0 HG21 THR A 44 -9.031 -2.817 6.752 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.711 -1.786 6.151 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.904 -1.128 7.297 1.00 0.00 H new ATOM 653 N LEU A 45 -7.230 0.273 3.589 1.00 0.00 N ATOM 654 CA LEU A 45 -6.364 0.241 2.417 1.00 0.00 C ATOM 655 C LEU A 45 -5.720 -1.133 2.265 1.00 0.00 C ATOM 656 O LEU A 45 -5.224 -1.705 3.235 1.00 0.00 O ATOM 657 CB LEU A 45 -5.283 1.318 2.523 1.00 0.00 C ATOM 658 CG LEU A 45 -5.804 2.735 2.772 1.00 0.00 C ATOM 659 CD1 LEU A 45 -5.999 2.977 4.261 1.00 0.00 C ATOM 660 CD2 LEU A 45 -4.851 3.764 2.183 1.00 0.00 C ATOM 0 H LEU A 45 -6.758 0.530 4.456 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.973 0.440 1.536 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.602 1.050 3.331 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.700 1.318 1.602 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.770 2.839 2.278 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -6.370 3.990 4.420 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -6.720 2.261 4.655 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.047 2.854 4.777 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -5.237 4.766 2.369 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.871 3.660 2.648 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.761 3.604 1.109 1.00 0.00 H new ATOM 672 N ASN A 46 -5.736 -1.660 1.045 1.00 0.00 N ATOM 673 CA ASN A 46 -5.156 -2.971 0.774 1.00 0.00 C ATOM 674 C ASN A 46 -4.199 -2.913 -0.411 1.00 0.00 C ATOM 675 O ASN A 46 -4.094 -1.892 -1.090 1.00 0.00 O ATOM 676 CB ASN A 46 -6.260 -3.994 0.502 1.00 0.00 C ATOM 677 CG ASN A 46 -7.141 -3.596 -0.666 1.00 0.00 C ATOM 678 OD1 ASN A 46 -6.949 -4.059 -1.790 1.00 0.00 O ATOM 679 ND2 ASN A 46 -8.115 -2.732 -0.405 1.00 0.00 N ATOM 0 H ASN A 46 -6.143 -1.201 0.230 1.00 0.00 H new ATOM 0 HA ASN A 46 -4.593 -3.278 1.655 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -5.809 -4.966 0.299 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.875 -4.108 1.395 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -8.740 -2.427 -1.151 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.238 -2.373 0.542 1.00 0.00 H new ATOM 686 N VAL A 47 -3.502 -4.019 -0.653 1.00 0.00 N ATOM 687 CA VAL A 47 -2.552 -4.100 -1.755 1.00 0.00 C ATOM 688 C VAL A 47 -3.205 -4.686 -3.003 1.00 0.00 C ATOM 689 O VAL A 47 -4.081 -5.545 -2.911 1.00 0.00 O ATOM 690 CB VAL A 47 -1.330 -4.959 -1.379 1.00 0.00 C ATOM 691 CG1 VAL A 47 -0.541 -4.304 -0.256 1.00 0.00 C ATOM 692 CG2 VAL A 47 -1.766 -6.362 -0.985 1.00 0.00 C ATOM 0 H VAL A 47 -3.578 -4.872 -0.099 1.00 0.00 H new ATOM 0 HA VAL A 47 -2.223 -3.082 -1.964 1.00 0.00 H new ATOM 0 HB VAL A 47 -0.680 -5.035 -2.251 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.318 -4.926 -0.004 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -0.196 -3.322 -0.579 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -1.179 -4.195 0.621 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -0.890 -6.955 -0.723 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -2.437 -6.307 -0.128 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -2.284 -6.831 -1.822 1.00 0.00 H new ATOM 702 N GLN A 48 -2.771 -4.216 -4.168 1.00 0.00 N ATOM 703 CA GLN A 48 -3.315 -4.695 -5.435 1.00 0.00 C ATOM 704 C GLN A 48 -2.591 -5.955 -5.912 1.00 0.00 C ATOM 705 O GLN A 48 -3.012 -6.591 -6.878 1.00 0.00 O ATOM 706 CB GLN A 48 -3.232 -3.597 -6.503 1.00 0.00 C ATOM 707 CG GLN A 48 -1.833 -3.371 -7.062 1.00 0.00 C ATOM 708 CD GLN A 48 -0.947 -2.576 -6.124 1.00 0.00 C ATOM 709 OE1 GLN A 48 -0.082 -3.271 -5.395 1.00 0.00 O flip ATOM 710 NE2 GLN A 48 -1.040 -1.350 -6.053 1.00 0.00 N flip ATOM 0 H GLN A 48 -2.046 -3.505 -4.262 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.362 -4.951 -5.272 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -3.902 -3.854 -7.324 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -3.595 -2.662 -6.076 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.367 -4.336 -7.264 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -1.908 -2.847 -8.015 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -1.719 -0.856 -6.632 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -0.438 -0.829 -5.415 1.00 0.00 H new ATOM 719 N GLU A 49 -1.502 -6.312 -5.235 1.00 0.00 N ATOM 720 CA GLU A 49 -0.731 -7.494 -5.601 1.00 0.00 C ATOM 721 C GLU A 49 0.019 -8.052 -4.396 1.00 0.00 C ATOM 722 O GLU A 49 0.168 -7.378 -3.377 1.00 0.00 O ATOM 723 CB GLU A 49 0.257 -7.157 -6.720 1.00 0.00 C ATOM 724 CG GLU A 49 -0.400 -6.987 -8.080 1.00 0.00 C ATOM 725 CD GLU A 49 0.606 -6.733 -9.185 1.00 0.00 C ATOM 726 OE1 GLU A 49 1.036 -5.570 -9.341 1.00 0.00 O ATOM 727 OE2 GLU A 49 0.965 -7.696 -9.895 1.00 0.00 O ATOM 0 H GLU A 49 -1.136 -5.800 -4.432 1.00 0.00 H new ATOM 0 HA GLU A 49 -1.427 -8.254 -5.955 1.00 0.00 H new ATOM 0 HB2 GLU A 49 0.785 -6.238 -6.463 1.00 0.00 H new ATOM 0 HB3 GLU A 49 1.005 -7.947 -6.783 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -0.975 -7.882 -8.316 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -1.105 -6.157 -8.038 1.00 0.00 H new ATOM 734 N ARG A 50 0.488 -9.289 -4.522 1.00 0.00 N ATOM 735 CA ARG A 50 1.222 -9.944 -3.445 1.00 0.00 C ATOM 736 C ARG A 50 2.583 -9.288 -3.234 1.00 0.00 C ATOM 737 O ARG A 50 3.309 -9.019 -4.191 1.00 0.00 O ATOM 738 CB ARG A 50 1.405 -11.431 -3.756 1.00 0.00 C ATOM 739 CG ARG A 50 0.225 -12.290 -3.334 1.00 0.00 C ATOM 740 CD ARG A 50 -0.882 -12.266 -4.376 1.00 0.00 C ATOM 741 NE ARG A 50 -0.595 -13.154 -5.500 1.00 0.00 N ATOM 742 CZ ARG A 50 -0.625 -14.482 -5.423 1.00 0.00 C ATOM 743 NH1 ARG A 50 -0.927 -15.081 -4.277 1.00 0.00 N ATOM 744 NH2 ARG A 50 -0.352 -15.215 -6.494 1.00 0.00 N ATOM 0 H ARG A 50 0.373 -9.859 -5.360 1.00 0.00 H new ATOM 0 HA ARG A 50 0.642 -9.838 -2.528 1.00 0.00 H new ATOM 0 HB2 ARG A 50 1.568 -11.552 -4.827 1.00 0.00 H new ATOM 0 HB3 ARG A 50 2.303 -11.791 -3.254 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.558 -13.316 -3.179 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -0.164 -11.933 -2.380 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -1.823 -12.561 -3.912 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -1.013 -11.248 -4.743 1.00 0.00 H new ATOM 0 HE ARG A 50 -0.357 -12.731 -6.397 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -1.138 -14.523 -3.450 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -0.948 -16.099 -4.224 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -0.119 -14.761 -7.377 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -0.375 -16.233 -6.435 1.00 0.00 H new ATOM 758 N GLY A 51 2.923 -9.036 -1.974 1.00 0.00 N ATOM 759 CA GLY A 51 4.197 -8.417 -1.661 1.00 0.00 C ATOM 760 C GLY A 51 4.212 -7.778 -0.286 1.00 0.00 C ATOM 761 O GLY A 51 3.323 -8.023 0.530 1.00 0.00 O ATOM 0 H GLY A 51 2.339 -9.249 -1.165 1.00 0.00 H new ATOM 0 HA2 GLY A 51 4.985 -9.168 -1.717 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.423 -7.660 -2.412 1.00 0.00 H new ATOM 765 N ARG A 52 5.224 -6.957 -0.031 1.00 0.00 N ATOM 766 CA ARG A 52 5.356 -6.277 1.252 1.00 0.00 C ATOM 767 CB ARG A 52 6.829 -6.170 1.650 1.00 0.00 C ATOM 768 CG ARG A 52 7.298 -7.298 2.555 1.00 0.00 C ATOM 769 CD ARG A 52 7.324 -8.628 1.820 1.00 0.00 C ATOM 770 NE ARG A 52 8.557 -8.807 1.057 1.00 0.00 N ATOM 771 CZ ARG A 52 9.747 -9.029 1.612 1.00 0.00 C ATOM 772 NH1 ARG A 52 9.868 -9.100 2.932 1.00 0.00 N ATOM 773 NH2 ARG A 52 10.818 -9.181 0.845 1.00 0.00 N ATOM 0 H ARG A 52 5.967 -6.746 -0.697 1.00 0.00 H new ATOM 0 HB2 ARG A 52 7.441 -6.161 0.748 1.00 0.00 H new ATOM 0 HB3 ARG A 52 6.992 -5.218 2.155 1.00 0.00 H new ATOM 0 HG2 ARG A 52 8.294 -7.071 2.934 1.00 0.00 H new ATOM 0 HG3 ARG A 52 6.637 -7.371 3.419 1.00 0.00 H new ATOM 0 HD2 ARG A 52 7.221 -9.441 2.538 1.00 0.00 H new ATOM 0 HD3 ARG A 52 6.469 -8.687 1.147 1.00 0.00 H new ATOM 0 HE ARG A 52 8.503 -8.759 0.040 1.00 0.00 H new ATOM 0 HH11 ARG A 52 9.047 -8.984 3.526 1.00 0.00 H new ATOM 0 HH12 ARG A 52 10.782 -9.270 3.352 1.00 0.00 H new ATOM 0 HH21 ARG A 52 10.730 -9.128 -0.170 1.00 0.00 H new ATOM 0 HH22 ARG A 52 11.730 -9.351 1.270 1.00 0.00 H new ATOM 787 C VAL A 53 5.008 -1.947 3.364 1.00 0.00 C ATOM 788 O VAL A 53 5.089 -2.267 4.549 1.00 0.00 O ATOM 792 N LYS A 54 5.565 -0.845 2.870 1.00 0.00 N ATOM 793 CA LYS A 54 6.322 0.075 3.711 1.00 0.00 C ATOM 794 C LYS A 54 5.645 1.439 3.772 1.00 0.00 C ATOM 795 O LYS A 54 5.528 2.130 2.761 1.00 0.00 O ATOM 796 CB LYS A 54 7.751 0.224 3.184 1.00 0.00 C ATOM 797 CG LYS A 54 8.400 -1.096 2.803 1.00 0.00 C ATOM 798 CD LYS A 54 9.854 -0.907 2.404 1.00 0.00 C ATOM 799 CE LYS A 54 10.794 -1.228 3.555 1.00 0.00 C ATOM 800 NZ LYS A 54 12.212 -0.925 3.216 1.00 0.00 N ATOM 0 H LYS A 54 5.506 -0.568 1.890 1.00 0.00 H new ATOM 0 HA LYS A 54 6.356 -0.339 4.719 1.00 0.00 H new ATOM 0 HB2 LYS A 54 7.742 0.879 2.313 1.00 0.00 H new ATOM 0 HB3 LYS A 54 8.360 0.713 3.944 1.00 0.00 H new ATOM 0 HG2 LYS A 54 8.339 -1.788 3.643 1.00 0.00 H new ATOM 0 HG3 LYS A 54 7.851 -1.548 1.977 1.00 0.00 H new ATOM 0 HD2 LYS A 54 10.085 -1.549 1.554 1.00 0.00 H new ATOM 0 HD3 LYS A 54 10.013 0.121 2.079 1.00 0.00 H new ATOM 0 HE2 LYS A 54 10.500 -0.654 4.434 1.00 0.00 H new ATOM 0 HE3 LYS A 54 10.701 -2.282 3.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 12.820 -1.158 4.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 12.501 -1.491 2.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 12.307 0.086 2.991 1.00 0.00 H new ATOM 814 N TYR A 55 5.198 1.817 4.964 1.00 0.00 N ATOM 815 CA TYR A 55 4.529 3.097 5.163 1.00 0.00 C ATOM 816 C TYR A 55 5.422 4.262 4.749 1.00 0.00 C ATOM 817 O TYR A 55 6.612 4.289 5.065 1.00 0.00 O ATOM 818 CB TYR A 55 4.118 3.257 6.627 1.00 0.00 C ATOM 819 CG TYR A 55 2.820 2.564 6.971 1.00 0.00 C ATOM 820 CD1 TYR A 55 2.563 1.272 6.530 1.00 0.00 C ATOM 821 CD2 TYR A 55 1.853 3.201 7.737 1.00 0.00 C ATOM 822 CE1 TYR A 55 1.377 0.635 6.843 1.00 0.00 C ATOM 823 CE2 TYR A 55 0.665 2.570 8.055 1.00 0.00 C ATOM 824 CZ TYR A 55 0.433 1.288 7.605 1.00 0.00 C ATOM 825 OH TYR A 55 -0.748 0.657 7.920 1.00 0.00 O ATOM 0 H TYR A 55 5.287 1.253 5.809 1.00 0.00 H new ATOM 0 HA TYR A 55 3.640 3.108 4.533 1.00 0.00 H new ATOM 0 HB2 TYR A 55 4.910 2.862 7.263 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.025 4.319 6.855 1.00 0.00 H new ATOM 0 HD1 TYR A 55 3.301 0.757 5.933 1.00 0.00 H new ATOM 0 HD2 TYR A 55 2.032 4.206 8.090 1.00 0.00 H new ATOM 0 HE1 TYR A 55 1.191 -0.369 6.492 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.077 3.079 8.653 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.664 -0.303 7.741 1.00 0.00 H new ATOM 835 N ILE A 56 4.835 5.229 4.052 1.00 0.00 N ATOM 836 CA ILE A 56 5.568 6.407 3.606 1.00 0.00 C ATOM 837 C ILE A 56 5.150 7.626 4.421 1.00 0.00 C ATOM 838 O ILE A 56 5.990 8.355 4.950 1.00 0.00 O ATOM 839 CB ILE A 56 5.342 6.676 2.095 1.00 0.00 C ATOM 840 CG1 ILE A 56 6.351 5.887 1.257 1.00 0.00 C ATOM 841 CG2 ILE A 56 5.445 8.163 1.775 1.00 0.00 C ATOM 842 CD1 ILE A 56 6.395 4.410 1.583 1.00 0.00 C ATOM 0 H ILE A 56 3.851 5.219 3.783 1.00 0.00 H new ATOM 0 HA ILE A 56 6.630 6.218 3.760 1.00 0.00 H new ATOM 0 HB ILE A 56 4.334 6.345 1.845 1.00 0.00 H new ATOM 0 HG12 ILE A 56 6.107 6.009 0.202 1.00 0.00 H new ATOM 0 HG13 ILE A 56 7.344 6.312 1.406 1.00 0.00 H new ATOM 0 HG21 ILE A 56 5.282 8.318 0.708 1.00 0.00 H new ATOM 0 HG22 ILE A 56 4.691 8.710 2.341 1.00 0.00 H new ATOM 0 HG23 ILE A 56 6.436 8.526 2.047 1.00 0.00 H new ATOM 0 HD11 ILE A 56 7.133 3.919 0.948 1.00 0.00 H new ATOM 0 HD12 ILE A 56 6.670 4.276 2.629 1.00 0.00 H new ATOM 0 HD13 ILE A 56 5.414 3.969 1.406 1.00 0.00 H new ATOM 854 N LYS A 57 3.845 7.833 4.519 1.00 0.00 N ATOM 855 CA LYS A 57 3.297 8.953 5.269 1.00 0.00 C ATOM 856 C LYS A 57 3.459 8.729 6.771 1.00 0.00 C ATOM 857 O LYS A 57 3.729 7.613 7.215 1.00 0.00 O ATOM 858 CB LYS A 57 1.822 9.130 4.916 1.00 0.00 C ATOM 859 CG LYS A 57 1.556 10.289 3.969 1.00 0.00 C ATOM 860 CD LYS A 57 2.029 11.611 4.554 1.00 0.00 C ATOM 861 CE LYS A 57 3.346 12.055 3.938 1.00 0.00 C ATOM 862 NZ LYS A 57 3.145 13.074 2.871 1.00 0.00 N ATOM 0 H LYS A 57 3.142 7.235 4.085 1.00 0.00 H new ATOM 0 HA LYS A 57 3.843 9.858 5.001 1.00 0.00 H new ATOM 0 HB2 LYS A 57 1.453 8.210 4.463 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.254 9.284 5.833 1.00 0.00 H new ATOM 0 HG2 LYS A 57 2.062 10.108 3.021 1.00 0.00 H new ATOM 0 HG3 LYS A 57 0.489 10.347 3.754 1.00 0.00 H new ATOM 0 HD2 LYS A 57 1.271 12.376 4.385 1.00 0.00 H new ATOM 0 HD3 LYS A 57 2.146 11.511 5.633 1.00 0.00 H new ATOM 0 HE2 LYS A 57 3.990 12.466 4.715 1.00 0.00 H new ATOM 0 HE3 LYS A 57 3.862 11.190 3.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.067 13.350 2.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 2.551 12.674 2.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 2.676 13.910 3.274 1.00 0.00 H new ATOM 876 N ARG A 58 3.293 9.795 7.547 1.00 0.00 N ATOM 877 CA ARG A 58 3.421 9.710 8.998 1.00 0.00 C ATOM 878 C ARG A 58 2.067 9.438 9.649 1.00 0.00 C ATOM 879 O ARG A 58 1.022 9.614 9.023 1.00 0.00 O ATOM 880 CB ARG A 58 4.019 11.004 9.554 1.00 0.00 C ATOM 881 CG ARG A 58 5.531 10.961 9.699 1.00 0.00 C ATOM 882 CD ARG A 58 6.224 11.154 8.360 1.00 0.00 C ATOM 883 NE ARG A 58 5.823 12.399 7.710 1.00 0.00 N ATOM 884 CZ ARG A 58 6.204 13.606 8.121 1.00 0.00 C ATOM 885 NH1 ARG A 58 6.994 13.735 9.180 1.00 0.00 N ATOM 886 NH2 ARG A 58 5.795 14.688 7.472 1.00 0.00 N ATOM 0 H ARG A 58 3.070 10.727 7.197 1.00 0.00 H new ATOM 0 HA ARG A 58 4.088 8.880 9.232 1.00 0.00 H new ATOM 0 HB2 ARG A 58 3.749 11.831 8.898 1.00 0.00 H new ATOM 0 HB3 ARG A 58 3.575 11.211 10.527 1.00 0.00 H new ATOM 0 HG2 ARG A 58 5.853 11.738 10.392 1.00 0.00 H new ATOM 0 HG3 ARG A 58 5.829 10.005 10.130 1.00 0.00 H new ATOM 0 HD2 ARG A 58 7.304 11.154 8.508 1.00 0.00 H new ATOM 0 HD3 ARG A 58 5.991 10.313 7.707 1.00 0.00 H new ATOM 0 HE ARG A 58 5.215 12.340 6.893 1.00 0.00 H new ATOM 0 HH11 ARG A 58 7.312 12.907 9.683 1.00 0.00 H new ATOM 0 HH12 ARG A 58 7.283 14.663 9.491 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.188 14.595 6.657 1.00 0.00 H new ATOM 0 HH22 ARG A 58 6.087 15.613 7.787 1.00 0.00 H new ATOM 900 N PRO A 59 2.068 9.005 10.922 1.00 0.00 N ATOM 901 CA PRO A 59 0.832 8.712 11.657 1.00 0.00 C ATOM 902 C PRO A 59 -0.024 9.956 11.862 1.00 0.00 C ATOM 903 O PRO A 59 0.453 10.976 12.359 1.00 0.00 O ATOM 904 CB PRO A 59 1.328 8.174 13.004 1.00 0.00 C ATOM 905 CG PRO A 59 2.716 8.699 13.140 1.00 0.00 C ATOM 906 CD PRO A 59 3.268 8.771 11.745 1.00 0.00 C ATOM 0 HA PRO A 59 0.195 8.011 11.117 1.00 0.00 H new ATOM 0 HB2 PRO A 59 0.695 8.515 13.823 1.00 0.00 H new ATOM 0 HB3 PRO A 59 1.314 7.084 13.023 1.00 0.00 H new ATOM 0 HG2 PRO A 59 2.717 9.682 13.612 1.00 0.00 H new ATOM 0 HG3 PRO A 59 3.322 8.044 13.766 1.00 0.00 H new ATOM 0 HD2 PRO A 59 3.993 9.578 11.640 1.00 0.00 H new ATOM 0 HD3 PRO A 59 3.776 7.848 11.464 1.00 0.00 H new ATOM 914 N GLY A 60 -1.291 9.864 11.472 1.00 0.00 N ATOM 915 CA GLY A 60 -2.196 10.990 11.617 1.00 0.00 C ATOM 916 C GLY A 60 -2.162 11.928 10.423 1.00 0.00 C ATOM 917 O GLY A 60 -3.026 12.794 10.284 1.00 0.00 O ATOM 0 H GLY A 60 -1.708 9.030 11.058 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -3.212 10.619 11.753 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -1.936 11.546 12.518 1.00 0.00 H new ATOM 921 N ALA A 61 -1.162 11.760 9.560 1.00 0.00 N ATOM 922 CA ALA A 61 -1.022 12.600 8.376 1.00 0.00 C ATOM 923 C ALA A 61 -2.276 12.552 7.510 1.00 0.00 C ATOM 924 O ALA A 61 -2.885 11.495 7.340 1.00 0.00 O ATOM 925 CB ALA A 61 0.195 12.174 7.569 1.00 0.00 C ATOM 0 H ALA A 61 -0.437 11.049 9.660 1.00 0.00 H new ATOM 0 HA ALA A 61 -0.885 13.629 8.708 1.00 0.00 H new ATOM 0 HB1 ALA A 61 0.288 12.809 6.688 1.00 0.00 H new ATOM 0 HB2 ALA A 61 1.091 12.271 8.183 1.00 0.00 H new ATOM 0 HB3 ALA A 61 0.080 11.136 7.257 1.00 0.00 H new ATOM 931 N VAL A 62 -2.655 13.701 6.961 1.00 0.00 N ATOM 932 CA VAL A 62 -3.834 13.788 6.109 1.00 0.00 C ATOM 933 C VAL A 62 -3.535 13.263 4.708 1.00 0.00 C ATOM 934 O VAL A 62 -2.637 13.759 4.027 1.00 0.00 O ATOM 935 CB VAL A 62 -4.352 15.237 6.006 1.00 0.00 C ATOM 936 CG1 VAL A 62 -4.769 15.753 7.374 1.00 0.00 C ATOM 937 CG2 VAL A 62 -3.299 16.144 5.385 1.00 0.00 C ATOM 0 H VAL A 62 -2.162 14.585 7.091 1.00 0.00 H new ATOM 0 HA VAL A 62 -4.605 13.171 6.570 1.00 0.00 H new ATOM 0 HB VAL A 62 -5.228 15.242 5.357 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -5.132 16.777 7.282 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -5.562 15.122 7.775 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -3.912 15.731 8.048 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -3.686 17.161 5.322 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -2.401 16.135 6.003 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -3.055 15.786 4.385 1.00 0.00 H new ATOM 947 N LEU A 63 -4.290 12.255 4.285 1.00 0.00 N ATOM 948 CA LEU A 63 -4.103 11.662 2.966 1.00 0.00 C ATOM 949 C LEU A 63 -4.830 12.471 1.897 1.00 0.00 C ATOM 950 O LEU A 63 -5.916 12.999 2.135 1.00 0.00 O ATOM 951 CB LEU A 63 -4.605 10.217 2.958 1.00 0.00 C ATOM 952 CG LEU A 63 -3.711 9.217 3.692 1.00 0.00 C ATOM 953 CD1 LEU A 63 -2.309 9.222 3.103 1.00 0.00 C ATOM 954 CD2 LEU A 63 -3.667 9.535 5.179 1.00 0.00 C ATOM 0 H LEU A 63 -5.037 11.832 4.836 1.00 0.00 H new ATOM 0 HA LEU A 63 -3.037 11.671 2.739 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -5.598 10.191 3.407 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -4.714 9.892 1.923 1.00 0.00 H new ATOM 0 HG LEU A 63 -4.132 8.220 3.565 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -1.687 8.504 3.638 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -2.356 8.947 2.049 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -1.878 10.218 3.199 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -3.026 8.814 5.687 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -3.269 10.539 5.325 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -4.674 9.480 5.593 1.00 0.00 H new ATOM 966 N GLU A 64 -4.223 12.563 0.717 1.00 0.00 N ATOM 967 CA GLU A 64 -4.813 13.306 -0.390 1.00 0.00 C ATOM 968 C GLU A 64 -5.028 12.397 -1.598 1.00 0.00 C ATOM 969 O GLU A 64 -4.374 11.362 -1.731 1.00 0.00 O ATOM 970 CB GLU A 64 -3.921 14.503 -0.759 1.00 0.00 C ATOM 971 CG GLU A 64 -2.960 14.247 -1.914 1.00 0.00 C ATOM 972 CD GLU A 64 -1.642 14.978 -1.747 1.00 0.00 C ATOM 973 OE1 GLU A 64 -1.614 15.993 -1.020 1.00 0.00 O ATOM 974 OE2 GLU A 64 -0.638 14.536 -2.345 1.00 0.00 O ATOM 0 H GLU A 64 -3.323 12.132 0.504 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.787 13.683 -0.076 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -4.559 15.349 -1.015 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -3.344 14.793 0.119 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -2.770 13.177 -1.994 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -3.428 14.558 -2.848 1.00 0.00 H new ATOM 981 N ALA A 65 -5.942 12.791 -2.477 1.00 0.00 N ATOM 982 CA ALA A 65 -6.232 12.009 -3.671 1.00 0.00 C ATOM 983 C ALA A 65 -4.999 11.902 -4.560 1.00 0.00 C ATOM 984 O ALA A 65 -4.799 12.713 -5.465 1.00 0.00 O ATOM 985 CB ALA A 65 -7.390 12.627 -4.440 1.00 0.00 C ATOM 0 H ALA A 65 -6.493 13.645 -2.385 1.00 0.00 H new ATOM 0 HA ALA A 65 -6.517 11.003 -3.361 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -7.595 12.032 -5.330 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -8.277 12.650 -3.806 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -7.129 13.643 -4.736 1.00 0.00 H new ATOM 991 N GLY A 66 -4.171 10.896 -4.294 1.00 0.00 N ATOM 992 CA GLY A 66 -2.964 10.702 -5.075 1.00 0.00 C ATOM 993 C GLY A 66 -1.719 10.594 -4.213 1.00 0.00 C ATOM 994 O GLY A 66 -0.662 10.182 -4.691 1.00 0.00 O ATOM 0 H GLY A 66 -4.315 10.212 -3.551 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.066 9.797 -5.674 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.849 11.534 -5.770 1.00 0.00 H new ATOM 998 N CYS A 67 -1.840 10.964 -2.940 1.00 0.00 N ATOM 999 CA CYS A 67 -0.710 10.903 -2.019 1.00 0.00 C ATOM 1000 C CYS A 67 -0.262 9.461 -1.806 1.00 0.00 C ATOM 1001 O CYS A 67 -1.077 8.538 -1.827 1.00 0.00 O ATOM 1002 CB CYS A 67 -1.082 11.539 -0.676 1.00 0.00 C ATOM 1003 SG CYS A 67 0.242 11.498 0.555 1.00 0.00 S ATOM 0 H CYS A 67 -2.706 11.308 -2.525 1.00 0.00 H new ATOM 0 HA CYS A 67 0.116 11.461 -2.459 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -1.373 12.576 -0.846 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -1.954 11.025 -0.272 1.00 0.00 H new ATOM 0 HG CYS A 67 -0.169 12.060 1.653 1.00 0.00 H new ATOM 1009 N VAL A 68 1.038 9.273 -1.600 1.00 0.00 N ATOM 1010 CA VAL A 68 1.593 7.942 -1.383 1.00 0.00 C ATOM 1011 C VAL A 68 1.401 7.500 0.064 1.00 0.00 C ATOM 1012 O VAL A 68 2.036 8.031 0.975 1.00 0.00 O ATOM 1013 CB VAL A 68 3.093 7.891 -1.729 1.00 0.00 C ATOM 1014 CG1 VAL A 68 3.583 6.452 -1.770 1.00 0.00 C ATOM 1015 CG2 VAL A 68 3.361 8.590 -3.054 1.00 0.00 C ATOM 0 H VAL A 68 1.726 10.026 -1.579 1.00 0.00 H new ATOM 0 HA VAL A 68 1.055 7.263 -2.045 1.00 0.00 H new ATOM 0 HB VAL A 68 3.644 8.417 -0.949 1.00 0.00 H new ATOM 0 HG11 VAL A 68 4.645 6.436 -2.016 1.00 0.00 H new ATOM 0 HG12 VAL A 68 3.429 5.987 -0.796 1.00 0.00 H new ATOM 0 HG13 VAL A 68 3.027 5.900 -2.527 1.00 0.00 H new ATOM 0 HG21 VAL A 68 4.426 8.543 -3.281 1.00 0.00 H new ATOM 0 HG22 VAL A 68 2.799 8.096 -3.846 1.00 0.00 H new ATOM 0 HG23 VAL A 68 3.050 9.632 -2.985 1.00 0.00 H new ATOM 1025 N VAL A 69 0.518 6.528 0.267 1.00 0.00 N ATOM 1026 CA VAL A 69 0.237 6.017 1.604 1.00 0.00 C ATOM 1027 C VAL A 69 1.275 4.985 2.035 1.00 0.00 C ATOM 1028 O VAL A 69 1.534 4.814 3.226 1.00 0.00 O ATOM 1029 CB VAL A 69 -1.162 5.379 1.679 1.00 0.00 C ATOM 1030 CG1 VAL A 69 -1.532 5.070 3.122 1.00 0.00 C ATOM 1031 CG2 VAL A 69 -2.199 6.289 1.038 1.00 0.00 C ATOM 0 H VAL A 69 -0.015 6.078 -0.477 1.00 0.00 H new ATOM 0 HA VAL A 69 0.278 6.871 2.280 1.00 0.00 H new ATOM 0 HB VAL A 69 -1.143 4.441 1.125 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -2.524 4.620 3.155 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -0.804 4.376 3.544 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -1.533 5.992 3.703 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -3.182 5.821 1.100 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -2.218 7.245 1.562 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -1.941 6.454 -0.008 1.00 0.00 H new ATOM 1041 N ALA A 70 1.864 4.295 1.063 1.00 0.00 N ATOM 1042 CA ALA A 70 2.869 3.279 1.354 1.00 0.00 C ATOM 1043 C ALA A 70 3.633 2.877 0.095 1.00 0.00 C ATOM 1044 O ALA A 70 3.563 3.555 -0.930 1.00 0.00 O ATOM 1045 CB ALA A 70 2.214 2.062 1.989 1.00 0.00 C ATOM 0 H ALA A 70 1.664 4.420 0.071 1.00 0.00 H new ATOM 0 HA ALA A 70 3.586 3.704 2.057 1.00 0.00 H new ATOM 0 HB1 ALA A 70 2.973 1.310 2.202 1.00 0.00 H new ATOM 0 HB2 ALA A 70 1.724 2.356 2.917 1.00 0.00 H new ATOM 0 HB3 ALA A 70 1.475 1.647 1.303 1.00 0.00 H new ATOM 1051 N ARG A 71 4.364 1.769 0.184 1.00 0.00 N ATOM 1052 CA ARG A 71 5.145 1.271 -0.943 1.00 0.00 C ATOM 1053 C ARG A 71 5.106 -0.253 -0.995 1.00 0.00 C ATOM 1054 O ARG A 71 5.223 -0.919 0.032 1.00 0.00 O ATOM 1055 CB ARG A 71 6.594 1.751 -0.836 1.00 0.00 C ATOM 1056 CG ARG A 71 6.826 3.125 -1.443 1.00 0.00 C ATOM 1057 CD ARG A 71 6.401 3.170 -2.902 1.00 0.00 C ATOM 1058 NE ARG A 71 7.495 3.580 -3.778 1.00 0.00 N ATOM 1059 CZ ARG A 71 8.039 4.795 -3.766 1.00 0.00 C ATOM 1060 NH1 ARG A 71 7.594 5.721 -2.925 1.00 0.00 N ATOM 1061 NH2 ARG A 71 9.031 5.085 -4.597 1.00 0.00 N ATOM 0 H ARG A 71 4.431 1.199 1.027 1.00 0.00 H new ATOM 0 HA ARG A 71 4.707 1.662 -1.861 1.00 0.00 H new ATOM 0 HB2 ARG A 71 6.884 1.773 0.214 1.00 0.00 H new ATOM 0 HB3 ARG A 71 7.244 1.030 -1.331 1.00 0.00 H new ATOM 0 HG2 ARG A 71 6.269 3.872 -0.878 1.00 0.00 H new ATOM 0 HG3 ARG A 71 7.881 3.386 -1.362 1.00 0.00 H new ATOM 0 HD2 ARG A 71 6.043 2.186 -3.206 1.00 0.00 H new ATOM 0 HD3 ARG A 71 5.567 3.862 -3.015 1.00 0.00 H new ATOM 0 HE ARG A 71 7.864 2.895 -4.438 1.00 0.00 H new ATOM 0 HH11 ARG A 71 6.831 5.503 -2.284 1.00 0.00 H new ATOM 0 HH12 ARG A 71 8.015 6.650 -2.920 1.00 0.00 H new ATOM 0 HH21 ARG A 71 9.377 4.377 -5.245 1.00 0.00 H new ATOM 0 HH22 ARG A 71 9.448 6.016 -4.588 1.00 0.00 H new ATOM 1075 N LEU A 72 4.939 -0.799 -2.195 1.00 0.00 N ATOM 1076 CA LEU A 72 4.881 -2.247 -2.371 1.00 0.00 C ATOM 1077 C LEU A 72 6.249 -2.815 -2.736 1.00 0.00 C ATOM 1078 O LEU A 72 6.857 -2.414 -3.727 1.00 0.00 O ATOM 1079 CB LEU A 72 3.863 -2.613 -3.452 1.00 0.00 C ATOM 1080 CG LEU A 72 2.695 -3.477 -2.974 1.00 0.00 C ATOM 1081 CD1 LEU A 72 3.190 -4.847 -2.535 1.00 0.00 C ATOM 1082 CD2 LEU A 72 1.952 -2.786 -1.840 1.00 0.00 C ATOM 0 H LEU A 72 4.842 -0.264 -3.058 1.00 0.00 H new ATOM 0 HA LEU A 72 4.570 -2.684 -1.422 1.00 0.00 H new ATOM 0 HB2 LEU A 72 3.464 -1.694 -3.880 1.00 0.00 H new ATOM 0 HB3 LEU A 72 4.380 -3.140 -4.254 1.00 0.00 H new ATOM 0 HG LEU A 72 2.003 -3.614 -3.805 1.00 0.00 H new ATOM 0 HD11 LEU A 72 2.346 -5.448 -2.198 1.00 0.00 H new ATOM 0 HD12 LEU A 72 3.677 -5.344 -3.374 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.902 -4.732 -1.718 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.124 -3.414 -1.512 1.00 0.00 H new ATOM 0 HD22 LEU A 72 2.634 -2.620 -1.006 1.00 0.00 H new ATOM 0 HD23 LEU A 72 1.565 -1.829 -2.189 1.00 0.00 H new