USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 259 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 65 GLN : amide:sc= -13.1! C(o=-13!,f=-6.6!) USER MOD Single : A 66 GLN : amide:sc= -0.0931 X(o=-0.093,f=0) USER MOD Single : A 71 HIS : no HD1:sc= -0.636 X(o=-0.64,f=-0.19) USER MOD Single : A 76 CYS SG : rot 74:sc= 0.263 USER MOD Single : A 78 HIS : no HE2:sc= -4.61 K(o=-4.6,f=-6.6!) USER MOD Single : A 79 SER OG : rot -40:sc= 1.07 USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 86 GLN : amide:sc= -0.0608 X(o=-0.061,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 59 4.940 2.493 1.671 1.00 0.00 N ATOM 2 CA ALA A 59 3.508 2.123 1.456 1.00 0.00 C ATOM 3 C ALA A 59 3.016 2.713 0.118 1.00 0.00 C ATOM 4 O ALA A 59 1.915 3.226 0.000 1.00 0.00 O ATOM 5 CB ALA A 59 2.663 2.671 2.623 1.00 0.00 C ATOM 0 HA ALA A 59 3.408 1.038 1.419 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.617 2.404 2.472 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.015 2.241 3.561 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.758 3.756 2.663 1.00 0.00 H new ATOM 13 N ILE A 60 3.858 2.625 -0.880 1.00 0.00 N ATOM 14 CA ILE A 60 3.477 3.171 -2.224 1.00 0.00 C ATOM 15 C ILE A 60 2.138 2.589 -2.673 1.00 0.00 C ATOM 16 O ILE A 60 1.351 3.257 -3.323 1.00 0.00 O ATOM 17 CB ILE A 60 4.641 2.834 -3.223 1.00 0.00 C ATOM 18 CG1 ILE A 60 4.387 3.451 -4.624 1.00 0.00 C ATOM 19 CG2 ILE A 60 4.871 1.315 -3.365 1.00 0.00 C ATOM 20 CD1 ILE A 60 4.424 4.994 -4.543 1.00 0.00 C ATOM 0 H ILE A 60 4.785 2.203 -0.827 1.00 0.00 H new ATOM 0 HA ILE A 60 3.343 4.252 -2.186 1.00 0.00 H new ATOM 0 HB ILE A 60 5.541 3.277 -2.796 1.00 0.00 H new ATOM 0 HG12 ILE A 60 5.142 3.098 -5.327 1.00 0.00 H new ATOM 0 HG13 ILE A 60 3.420 3.123 -5.004 1.00 0.00 H new ATOM 0 HG21 ILE A 60 5.686 1.134 -4.066 1.00 0.00 H new ATOM 0 HG22 ILE A 60 5.129 0.894 -2.393 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.961 0.842 -3.736 1.00 0.00 H new ATOM 0 HD11 ILE A 60 4.244 5.415 -5.532 1.00 0.00 H new ATOM 0 HD12 ILE A 60 3.652 5.341 -3.856 1.00 0.00 H new ATOM 0 HD13 ILE A 60 5.401 5.316 -4.184 1.00 0.00 H new ATOM 32 N ILE A 61 1.900 1.364 -2.282 1.00 0.00 N ATOM 33 CA ILE A 61 0.641 0.703 -2.658 1.00 0.00 C ATOM 34 C ILE A 61 -0.564 1.205 -1.851 1.00 0.00 C ATOM 35 O ILE A 61 -1.632 0.630 -1.862 1.00 0.00 O ATOM 36 CB ILE A 61 0.790 -0.829 -2.489 1.00 0.00 C ATOM 37 CG1 ILE A 61 1.647 -1.238 -1.271 1.00 0.00 C ATOM 38 CG2 ILE A 61 1.290 -1.458 -3.821 1.00 0.00 C ATOM 39 CD1 ILE A 61 3.140 -1.339 -1.634 1.00 0.00 C ATOM 0 H ILE A 61 2.534 0.800 -1.716 1.00 0.00 H new ATOM 0 HA ILE A 61 0.445 0.952 -3.701 1.00 0.00 H new ATOM 0 HB ILE A 61 -0.197 -1.234 -2.265 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.515 -0.509 -0.472 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.300 -2.197 -0.887 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.394 -2.536 -3.698 1.00 0.00 H new ATOM 0 HG22 ILE A 61 0.571 -1.251 -4.614 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.256 -1.029 -4.086 1.00 0.00 H new ATOM 0 HD11 ILE A 61 3.710 -1.629 -0.751 1.00 0.00 H new ATOM 0 HD12 ILE A 61 3.275 -2.087 -2.415 1.00 0.00 H new ATOM 0 HD13 ILE A 61 3.493 -0.372 -1.993 1.00 0.00 H new ATOM 51 N ARG A 62 -0.357 2.294 -1.168 1.00 0.00 N ATOM 52 CA ARG A 62 -1.419 2.925 -0.342 1.00 0.00 C ATOM 53 C ARG A 62 -1.422 4.383 -0.700 1.00 0.00 C ATOM 54 O ARG A 62 -2.455 4.970 -0.954 1.00 0.00 O ATOM 55 CB ARG A 62 -1.115 2.755 1.162 1.00 0.00 C ATOM 56 CG ARG A 62 -1.089 1.264 1.584 1.00 0.00 C ATOM 57 CD ARG A 62 -2.497 0.608 1.501 1.00 0.00 C ATOM 58 NE ARG A 62 -3.459 1.313 2.409 1.00 0.00 N ATOM 59 CZ ARG A 62 -3.118 1.634 3.627 1.00 0.00 C ATOM 60 NH1 ARG A 62 -2.977 0.692 4.518 1.00 0.00 N ATOM 61 NH2 ARG A 62 -2.929 2.893 3.903 1.00 0.00 N ATOM 0 H ARG A 62 0.535 2.788 -1.149 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.386 2.461 -0.533 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -0.153 3.214 1.392 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -1.868 3.284 1.746 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -0.397 0.718 0.943 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -0.711 1.183 2.603 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -2.862 0.646 0.475 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -2.431 -0.444 1.778 1.00 0.00 H new ATOM 0 HE ARG A 62 -4.393 1.545 2.070 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -3.133 -0.282 4.259 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -2.711 0.930 5.474 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -3.048 3.598 3.176 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -2.662 3.174 4.847 1.00 0.00 H new ATOM 75 N ILE A 63 -0.253 4.942 -0.729 1.00 0.00 N ATOM 76 CA ILE A 63 -0.145 6.356 -1.067 1.00 0.00 C ATOM 77 C ILE A 63 -0.798 6.657 -2.423 1.00 0.00 C ATOM 78 O ILE A 63 -1.684 7.488 -2.521 1.00 0.00 O ATOM 79 CB ILE A 63 1.340 6.649 -1.018 1.00 0.00 C ATOM 80 CG1 ILE A 63 1.739 6.562 0.497 1.00 0.00 C ATOM 81 CG2 ILE A 63 1.626 7.984 -1.673 1.00 0.00 C ATOM 82 CD1 ILE A 63 2.811 7.561 0.862 1.00 0.00 C ATOM 0 H ILE A 63 0.629 4.469 -0.531 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.682 7.004 -0.375 1.00 0.00 H new ATOM 0 HB ILE A 63 1.944 5.938 -1.581 1.00 0.00 H new ATOM 0 HG12 ILE A 63 0.857 6.736 1.114 1.00 0.00 H new ATOM 0 HG13 ILE A 63 2.091 5.555 0.721 1.00 0.00 H new ATOM 0 HG21 ILE A 63 2.696 8.187 -1.633 1.00 0.00 H new ATOM 0 HG22 ILE A 63 1.300 7.956 -2.713 1.00 0.00 H new ATOM 0 HG23 ILE A 63 1.088 8.771 -1.145 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.054 7.463 1.920 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.703 7.371 0.265 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.450 8.570 0.664 1.00 0.00 H new ATOM 94 N LEU A 64 -0.349 5.962 -3.438 1.00 0.00 N ATOM 95 CA LEU A 64 -0.950 6.227 -4.784 1.00 0.00 C ATOM 96 C LEU A 64 -2.431 5.892 -4.748 1.00 0.00 C ATOM 97 O LEU A 64 -3.262 6.532 -5.366 1.00 0.00 O ATOM 98 CB LEU A 64 -0.286 5.351 -5.877 1.00 0.00 C ATOM 99 CG LEU A 64 1.256 5.480 -5.878 1.00 0.00 C ATOM 100 CD1 LEU A 64 1.804 4.617 -7.033 1.00 0.00 C ATOM 101 CD2 LEU A 64 1.695 6.949 -6.089 1.00 0.00 C ATOM 0 H LEU A 64 0.379 5.249 -3.401 1.00 0.00 H new ATOM 0 HA LEU A 64 -0.791 7.279 -5.021 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.561 4.308 -5.720 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.673 5.639 -6.855 1.00 0.00 H new ATOM 0 HG LEU A 64 1.645 5.147 -4.916 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.891 4.690 -7.057 1.00 0.00 H new ATOM 0 HD12 LEU A 64 1.513 3.578 -6.880 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.396 4.973 -7.979 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.783 7.008 -6.085 1.00 0.00 H new ATOM 0 HD22 LEU A 64 1.316 7.308 -7.046 1.00 0.00 H new ATOM 0 HD23 LEU A 64 1.295 7.567 -5.285 1.00 0.00 H new ATOM 113 N GLN A 65 -2.708 4.884 -3.976 1.00 0.00 N ATOM 114 CA GLN A 65 -4.094 4.409 -3.834 1.00 0.00 C ATOM 115 C GLN A 65 -4.975 5.459 -3.223 1.00 0.00 C ATOM 116 O GLN A 65 -6.170 5.353 -3.369 1.00 0.00 O ATOM 117 CB GLN A 65 -4.060 3.132 -2.997 1.00 0.00 C ATOM 118 CG GLN A 65 -3.531 1.948 -3.874 1.00 0.00 C ATOM 119 CD GLN A 65 -2.193 2.276 -4.561 1.00 0.00 C ATOM 120 OE1 GLN A 65 -2.022 2.087 -5.744 1.00 0.00 O ATOM 121 NE2 GLN A 65 -1.206 2.774 -3.876 1.00 0.00 N ATOM 0 H GLN A 65 -2.018 4.366 -3.432 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.524 4.197 -4.813 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.417 3.271 -2.128 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -5.058 2.904 -2.622 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -3.408 1.064 -3.249 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -4.274 1.701 -4.632 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.315 2.947 -2.877 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -0.323 2.992 -4.338 1.00 0.00 H new ATOM 130 N GLN A 66 -4.434 6.445 -2.561 1.00 0.00 N ATOM 131 CA GLN A 66 -5.332 7.473 -1.984 1.00 0.00 C ATOM 132 C GLN A 66 -5.911 8.229 -3.170 1.00 0.00 C ATOM 133 O GLN A 66 -7.009 8.743 -3.113 1.00 0.00 O ATOM 134 CB GLN A 66 -4.530 8.446 -1.098 1.00 0.00 C ATOM 135 CG GLN A 66 -4.437 8.022 0.391 1.00 0.00 C ATOM 136 CD GLN A 66 -3.756 9.160 1.187 1.00 0.00 C ATOM 137 OE1 GLN A 66 -4.231 9.629 2.203 1.00 0.00 O ATOM 138 NE2 GLN A 66 -2.630 9.645 0.757 1.00 0.00 N ATOM 0 H GLN A 66 -3.436 6.579 -2.400 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.108 7.021 -1.366 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -3.522 8.539 -1.501 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -4.989 9.433 -1.155 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.432 7.824 0.791 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -3.865 7.099 0.486 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -2.206 9.273 -0.093 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -2.170 10.398 1.269 1.00 0.00 H new ATOM 147 N LEU A 67 -5.142 8.265 -4.223 1.00 0.00 N ATOM 148 CA LEU A 67 -5.583 8.966 -5.447 1.00 0.00 C ATOM 149 C LEU A 67 -6.394 7.977 -6.257 1.00 0.00 C ATOM 150 O LEU A 67 -7.492 8.279 -6.684 1.00 0.00 O ATOM 151 CB LEU A 67 -4.362 9.442 -6.244 1.00 0.00 C ATOM 152 CG LEU A 67 -3.614 10.517 -5.414 1.00 0.00 C ATOM 153 CD1 LEU A 67 -2.631 9.887 -4.407 1.00 0.00 C ATOM 154 CD2 LEU A 67 -2.878 11.464 -6.359 1.00 0.00 C ATOM 0 H LEU A 67 -4.220 7.833 -4.282 1.00 0.00 H new ATOM 0 HA LEU A 67 -6.183 9.843 -5.204 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.700 8.603 -6.459 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.675 9.855 -7.203 1.00 0.00 H new ATOM 0 HG LEU A 67 -4.351 11.074 -4.835 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -2.129 10.676 -3.847 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.179 9.244 -3.717 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -1.890 9.295 -4.944 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.351 12.221 -5.778 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.161 10.899 -6.954 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.596 11.949 -7.020 1.00 0.00 H new ATOM 166 N LEU A 68 -5.851 6.801 -6.449 1.00 0.00 N ATOM 167 CA LEU A 68 -6.628 5.795 -7.248 1.00 0.00 C ATOM 168 C LEU A 68 -7.951 5.565 -6.549 1.00 0.00 C ATOM 169 O LEU A 68 -8.936 5.262 -7.198 1.00 0.00 O ATOM 170 CB LEU A 68 -5.915 4.429 -7.331 1.00 0.00 C ATOM 171 CG LEU A 68 -4.438 4.581 -7.697 1.00 0.00 C ATOM 172 CD1 LEU A 68 -3.830 3.179 -7.872 1.00 0.00 C ATOM 173 CD2 LEU A 68 -4.244 5.376 -9.009 1.00 0.00 C ATOM 0 H LEU A 68 -4.940 6.498 -6.104 1.00 0.00 H new ATOM 0 HA LEU A 68 -6.741 6.189 -8.258 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -6.001 3.915 -6.374 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -6.411 3.804 -8.074 1.00 0.00 H new ATOM 0 HG LEU A 68 -3.945 5.131 -6.896 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -2.776 3.270 -8.134 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.926 2.622 -6.940 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.357 2.651 -8.667 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -3.180 5.459 -9.230 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -4.745 4.857 -9.826 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -4.670 6.373 -8.897 1.00 0.00 H new ATOM 185 N PHE A 69 -7.941 5.722 -5.245 1.00 0.00 N ATOM 186 CA PHE A 69 -9.219 5.511 -4.497 1.00 0.00 C ATOM 187 C PHE A 69 -10.321 6.335 -5.155 1.00 0.00 C ATOM 188 O PHE A 69 -11.434 5.885 -5.335 1.00 0.00 O ATOM 189 CB PHE A 69 -9.087 5.968 -3.014 1.00 0.00 C ATOM 190 CG PHE A 69 -9.484 4.804 -2.091 1.00 0.00 C ATOM 191 CD1 PHE A 69 -10.809 4.611 -1.742 1.00 0.00 C ATOM 192 CD2 PHE A 69 -8.524 3.933 -1.601 1.00 0.00 C ATOM 193 CE1 PHE A 69 -11.169 3.567 -0.916 1.00 0.00 C ATOM 194 CE2 PHE A 69 -8.887 2.887 -0.773 1.00 0.00 C ATOM 195 CZ PHE A 69 -10.212 2.705 -0.433 1.00 0.00 C ATOM 0 H PHE A 69 -7.130 5.979 -4.682 1.00 0.00 H new ATOM 0 HA PHE A 69 -9.455 4.447 -4.520 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -8.063 6.280 -2.806 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -9.727 6.830 -2.828 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -11.566 5.282 -2.119 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -7.487 4.072 -1.867 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -12.206 3.426 -0.648 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -8.134 2.213 -0.393 1.00 0.00 H new ATOM 0 HZ PHE A 69 -10.497 1.887 0.212 1.00 0.00 H new ATOM 205 N ILE A 70 -9.944 7.529 -5.508 1.00 0.00 N ATOM 206 CA ILE A 70 -10.892 8.474 -6.156 1.00 0.00 C ATOM 207 C ILE A 70 -11.376 8.046 -7.526 1.00 0.00 C ATOM 208 O ILE A 70 -12.561 8.037 -7.807 1.00 0.00 O ATOM 209 CB ILE A 70 -10.215 9.826 -6.226 1.00 0.00 C ATOM 210 CG1 ILE A 70 -9.819 10.228 -4.786 1.00 0.00 C ATOM 211 CG2 ILE A 70 -11.184 10.894 -6.792 1.00 0.00 C ATOM 212 CD1 ILE A 70 -10.930 10.046 -3.719 1.00 0.00 C ATOM 0 H ILE A 70 -9.002 7.897 -5.373 1.00 0.00 H new ATOM 0 HA ILE A 70 -11.796 8.503 -5.548 1.00 0.00 H new ATOM 0 HB ILE A 70 -9.344 9.766 -6.879 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -8.951 9.640 -4.488 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -9.509 11.273 -4.790 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -10.678 11.859 -6.834 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -11.498 10.605 -7.795 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -12.058 10.971 -6.146 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -10.553 10.355 -2.744 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -11.793 10.657 -3.985 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -11.226 8.998 -3.677 1.00 0.00 H new ATOM 224 N HIS A 71 -10.435 7.692 -8.346 1.00 0.00 N ATOM 225 CA HIS A 71 -10.797 7.257 -9.734 1.00 0.00 C ATOM 226 C HIS A 71 -11.547 5.926 -9.737 1.00 0.00 C ATOM 227 O HIS A 71 -12.238 5.583 -10.680 1.00 0.00 O ATOM 228 CB HIS A 71 -9.500 7.153 -10.553 1.00 0.00 C ATOM 229 CG HIS A 71 -8.789 8.516 -10.561 1.00 0.00 C ATOM 230 ND1 HIS A 71 -7.604 8.666 -11.073 1.00 0.00 N ATOM 231 CD2 HIS A 71 -9.248 9.718 -10.068 1.00 0.00 C ATOM 232 CE1 HIS A 71 -7.394 9.942 -10.872 1.00 0.00 C ATOM 233 NE2 HIS A 71 -8.336 10.628 -10.276 1.00 0.00 N ATOM 0 H HIS A 71 -9.439 7.682 -8.128 1.00 0.00 H new ATOM 0 HA HIS A 71 -11.470 7.991 -10.177 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -8.847 6.393 -10.125 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -9.725 6.842 -11.573 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -10.203 9.880 -9.590 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -6.475 10.413 -11.187 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -8.353 11.619 -10.036 1.00 0.00 H new ATOM 241 N PHE A 72 -11.385 5.219 -8.654 1.00 0.00 N ATOM 242 CA PHE A 72 -12.039 3.906 -8.504 1.00 0.00 C ATOM 243 C PHE A 72 -13.434 4.225 -8.011 1.00 0.00 C ATOM 244 O PHE A 72 -14.419 3.727 -8.521 1.00 0.00 O ATOM 245 CB PHE A 72 -11.224 3.098 -7.482 1.00 0.00 C ATOM 246 CG PHE A 72 -11.737 1.657 -7.394 1.00 0.00 C ATOM 247 CD1 PHE A 72 -11.594 0.808 -8.475 1.00 0.00 C ATOM 248 CD2 PHE A 72 -12.340 1.187 -6.242 1.00 0.00 C ATOM 249 CE1 PHE A 72 -12.046 -0.491 -8.406 1.00 0.00 C ATOM 250 CE2 PHE A 72 -12.793 -0.114 -6.173 1.00 0.00 C ATOM 251 CZ PHE A 72 -12.646 -0.953 -7.257 1.00 0.00 C ATOM 0 H PHE A 72 -10.816 5.507 -7.858 1.00 0.00 H new ATOM 0 HA PHE A 72 -12.093 3.314 -9.418 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -10.172 3.097 -7.768 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -11.288 3.572 -6.503 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -11.125 1.166 -9.380 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -12.457 1.842 -5.391 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -11.929 -1.148 -9.255 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -13.263 -0.475 -5.270 1.00 0.00 H new ATOM 0 HZ PHE A 72 -13.001 -1.972 -7.204 1.00 0.00 H new ATOM 261 N ARG A 73 -13.454 5.080 -7.021 1.00 0.00 N ATOM 262 CA ARG A 73 -14.756 5.471 -6.440 1.00 0.00 C ATOM 263 C ARG A 73 -15.686 6.091 -7.484 1.00 0.00 C ATOM 264 O ARG A 73 -16.732 5.551 -7.789 1.00 0.00 O ATOM 265 CB ARG A 73 -14.543 6.485 -5.285 1.00 0.00 C ATOM 266 CG ARG A 73 -15.919 6.798 -4.626 1.00 0.00 C ATOM 267 CD ARG A 73 -15.752 7.842 -3.519 1.00 0.00 C ATOM 268 NE ARG A 73 -17.078 8.052 -2.858 1.00 0.00 N ATOM 269 CZ ARG A 73 -17.159 8.870 -1.849 1.00 0.00 C ATOM 270 NH1 ARG A 73 -16.939 8.396 -0.661 1.00 0.00 N ATOM 271 NH2 ARG A 73 -17.451 10.123 -2.051 1.00 0.00 N ATOM 0 H ARG A 73 -12.633 5.515 -6.600 1.00 0.00 H new ATOM 0 HA ARG A 73 -15.225 4.563 -6.061 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -13.856 6.074 -4.545 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -14.091 7.401 -5.666 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -16.616 7.165 -5.380 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -16.348 5.885 -4.213 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -15.015 7.506 -2.790 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -15.384 8.780 -3.935 1.00 0.00 H new ATOM 0 HE ARG A 73 -17.907 7.561 -3.194 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -16.711 7.409 -0.540 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -16.994 9.010 0.151 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -17.616 10.462 -2.999 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -17.515 10.765 -1.261 1.00 0.00 H new ATOM 285 N ILE A 74 -15.274 7.210 -8.013 1.00 0.00 N ATOM 286 CA ILE A 74 -16.108 7.909 -9.041 1.00 0.00 C ATOM 287 C ILE A 74 -16.440 6.964 -10.208 1.00 0.00 C ATOM 288 O ILE A 74 -17.430 7.129 -10.897 1.00 0.00 O ATOM 289 CB ILE A 74 -15.305 9.159 -9.497 1.00 0.00 C ATOM 290 CG1 ILE A 74 -15.070 10.054 -8.232 1.00 0.00 C ATOM 291 CG2 ILE A 74 -16.109 9.949 -10.550 1.00 0.00 C ATOM 292 CD1 ILE A 74 -14.325 11.344 -8.593 1.00 0.00 C ATOM 0 H ILE A 74 -14.396 7.674 -7.780 1.00 0.00 H new ATOM 0 HA ILE A 74 -17.069 8.219 -8.631 1.00 0.00 H new ATOM 0 HB ILE A 74 -14.356 8.861 -9.943 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -16.028 10.301 -7.775 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -14.498 9.496 -7.491 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -15.538 10.823 -10.863 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -16.301 9.313 -11.414 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -17.057 10.271 -10.118 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -14.178 11.943 -7.694 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -13.356 11.096 -9.026 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -14.911 11.912 -9.316 1.00 0.00 H new ATOM 304 N GLY A 75 -15.598 5.985 -10.391 1.00 0.00 N ATOM 305 CA GLY A 75 -15.810 5.004 -11.487 1.00 0.00 C ATOM 306 C GLY A 75 -16.933 4.055 -11.076 1.00 0.00 C ATOM 307 O GLY A 75 -17.981 4.035 -11.690 1.00 0.00 O ATOM 0 H GLY A 75 -14.766 5.823 -9.823 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -16.069 5.519 -12.412 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -14.893 4.446 -11.679 1.00 0.00 H new ATOM 311 N CYS A 76 -16.708 3.300 -10.029 1.00 0.00 N ATOM 312 CA CYS A 76 -17.740 2.317 -9.535 1.00 0.00 C ATOM 313 C CYS A 76 -19.126 2.873 -9.212 1.00 0.00 C ATOM 314 O CYS A 76 -20.060 2.143 -8.917 1.00 0.00 O ATOM 315 CB CYS A 76 -17.184 1.616 -8.283 1.00 0.00 C ATOM 316 SG CYS A 76 -15.602 0.748 -8.439 1.00 0.00 S ATOM 0 H CYS A 76 -15.845 3.318 -9.485 1.00 0.00 H new ATOM 0 HA CYS A 76 -17.907 1.643 -10.375 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -17.080 2.364 -7.497 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -17.929 0.897 -7.942 1.00 0.00 H new ATOM 0 HG CYS A 76 -14.636 1.615 -8.502 1.00 0.00 H new ATOM 322 N ARG A 77 -19.197 4.160 -9.297 1.00 0.00 N ATOM 323 CA ARG A 77 -20.465 4.889 -9.020 1.00 0.00 C ATOM 324 C ARG A 77 -21.338 4.929 -10.256 1.00 0.00 C ATOM 325 O ARG A 77 -22.539 5.061 -10.144 1.00 0.00 O ATOM 326 CB ARG A 77 -20.175 6.339 -8.572 1.00 0.00 C ATOM 327 CG ARG A 77 -19.770 6.356 -7.092 1.00 0.00 C ATOM 328 CD ARG A 77 -19.600 7.825 -6.627 1.00 0.00 C ATOM 329 NE ARG A 77 -19.138 7.867 -5.203 1.00 0.00 N ATOM 330 CZ ARG A 77 -19.729 7.143 -4.293 1.00 0.00 C ATOM 331 NH1 ARG A 77 -19.426 5.880 -4.208 1.00 0.00 N ATOM 332 NH2 ARG A 77 -20.601 7.704 -3.506 1.00 0.00 N ATOM 0 H ARG A 77 -18.412 4.759 -9.553 1.00 0.00 H new ATOM 0 HA ARG A 77 -20.983 4.357 -8.222 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -19.378 6.765 -9.181 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -21.058 6.960 -8.724 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -20.529 5.857 -6.489 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -18.839 5.807 -6.951 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -18.879 8.335 -7.266 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -20.546 8.357 -6.726 1.00 0.00 H new ATOM 0 HE ARG A 77 -18.355 8.467 -4.943 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -18.739 5.476 -4.845 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -19.875 5.294 -3.504 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -20.814 8.697 -3.606 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -21.071 7.151 -2.790 1.00 0.00 H new ATOM 346 N HIS A 78 -20.731 4.794 -11.406 1.00 0.00 N ATOM 347 CA HIS A 78 -21.512 4.826 -12.675 1.00 0.00 C ATOM 348 C HIS A 78 -22.719 3.882 -12.644 1.00 0.00 C ATOM 349 O HIS A 78 -23.659 4.053 -13.393 1.00 0.00 O ATOM 350 CB HIS A 78 -20.553 4.467 -13.828 1.00 0.00 C ATOM 351 CG HIS A 78 -20.006 3.032 -13.813 1.00 0.00 C ATOM 352 ND1 HIS A 78 -19.698 2.422 -14.918 1.00 0.00 N ATOM 353 CD2 HIS A 78 -19.758 2.213 -12.746 1.00 0.00 C ATOM 354 CE1 HIS A 78 -19.278 1.266 -14.478 1.00 0.00 C ATOM 355 NE2 HIS A 78 -19.289 1.077 -13.185 1.00 0.00 N ATOM 0 H HIS A 78 -19.726 4.663 -11.520 1.00 0.00 H new ATOM 0 HA HIS A 78 -21.924 5.825 -12.817 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -21.072 4.629 -14.773 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -19.711 5.158 -13.805 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -19.766 2.758 -15.879 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -19.923 2.465 -11.709 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -18.936 0.498 -15.155 1.00 0.00 H new ATOM 363 N SER A 79 -22.656 2.908 -11.779 1.00 0.00 N ATOM 364 CA SER A 79 -23.776 1.917 -11.639 1.00 0.00 C ATOM 365 C SER A 79 -23.642 1.152 -10.302 1.00 0.00 C ATOM 366 O SER A 79 -23.962 -0.019 -10.218 1.00 0.00 O ATOM 367 CB SER A 79 -23.719 0.966 -12.888 1.00 0.00 C ATOM 368 OG SER A 79 -24.757 0.005 -12.726 1.00 0.00 O ATOM 0 H SER A 79 -21.868 2.749 -11.152 1.00 0.00 H new ATOM 0 HA SER A 79 -24.748 2.410 -11.613 1.00 0.00 H new ATOM 0 HB2 SER A 79 -23.857 1.531 -13.810 1.00 0.00 H new ATOM 0 HB3 SER A 79 -22.747 0.477 -12.956 1.00 0.00 H new ATOM 0 HG SER A 79 -24.807 -0.268 -11.786 1.00 0.00 H new ATOM 374 N ARG A 80 -23.176 1.865 -9.304 1.00 0.00 N ATOM 375 CA ARG A 80 -22.961 1.329 -7.912 1.00 0.00 C ATOM 376 C ARG A 80 -22.515 -0.145 -7.924 1.00 0.00 C ATOM 377 O ARG A 80 -23.141 -1.040 -7.390 1.00 0.00 O ATOM 378 CB ARG A 80 -24.286 1.499 -7.096 1.00 0.00 C ATOM 379 CG ARG A 80 -24.020 1.154 -5.598 1.00 0.00 C ATOM 380 CD ARG A 80 -25.290 1.346 -4.747 1.00 0.00 C ATOM 381 NE ARG A 80 -25.014 0.773 -3.391 1.00 0.00 N ATOM 382 CZ ARG A 80 -25.223 1.471 -2.307 1.00 0.00 C ATOM 383 NH1 ARG A 80 -26.449 1.658 -1.908 1.00 0.00 N ATOM 384 NH2 ARG A 80 -24.198 1.951 -1.663 1.00 0.00 N ATOM 0 H ARG A 80 -22.922 2.848 -9.401 1.00 0.00 H new ATOM 0 HA ARG A 80 -22.157 1.895 -7.441 1.00 0.00 H new ATOM 0 HB2 ARG A 80 -24.653 2.522 -7.186 1.00 0.00 H new ATOM 0 HB3 ARG A 80 -25.060 0.846 -7.499 1.00 0.00 H new ATOM 0 HG2 ARG A 80 -23.676 0.123 -5.515 1.00 0.00 H new ATOM 0 HG3 ARG A 80 -23.222 1.788 -5.212 1.00 0.00 H new ATOM 0 HD2 ARG A 80 -25.545 2.403 -4.672 1.00 0.00 H new ATOM 0 HD3 ARG A 80 -26.141 0.845 -5.209 1.00 0.00 H new ATOM 0 HE ARG A 80 -24.657 -0.179 -3.313 1.00 0.00 H new ATOM 0 HH11 ARG A 80 -27.224 1.262 -2.440 1.00 0.00 H new ATOM 0 HH12 ARG A 80 -26.634 2.200 -1.064 1.00 0.00 H new ATOM 0 HH21 ARG A 80 -23.253 1.779 -2.007 1.00 0.00 H new ATOM 0 HH22 ARG A 80 -24.340 2.499 -0.814 1.00 0.00 H new ATOM 398 N ILE A 81 -21.392 -0.339 -8.555 1.00 0.00 N ATOM 399 CA ILE A 81 -20.782 -1.710 -8.681 1.00 0.00 C ATOM 400 C ILE A 81 -20.502 -2.364 -7.315 1.00 0.00 C ATOM 401 O ILE A 81 -20.373 -3.568 -7.186 1.00 0.00 O ATOM 402 CB ILE A 81 -19.471 -1.541 -9.536 1.00 0.00 C ATOM 403 CG1 ILE A 81 -19.772 -1.437 -11.056 1.00 0.00 C ATOM 404 CG2 ILE A 81 -18.511 -2.727 -9.363 1.00 0.00 C ATOM 405 CD1 ILE A 81 -20.901 -0.459 -11.364 1.00 0.00 C ATOM 0 H ILE A 81 -20.854 0.404 -9.001 1.00 0.00 H new ATOM 0 HA ILE A 81 -21.480 -2.389 -9.171 1.00 0.00 H new ATOM 0 HB ILE A 81 -19.016 -0.620 -9.170 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -18.870 -1.122 -11.581 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -20.036 -2.423 -11.439 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -17.621 -2.566 -9.971 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -18.224 -2.813 -8.315 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -19.006 -3.645 -9.680 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -21.070 -0.425 -12.440 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -21.813 -0.786 -10.864 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -20.629 0.535 -11.008 1.00 0.00 H new ATOM 417 N GLY A 82 -20.430 -1.509 -6.337 1.00 0.00 N ATOM 418 CA GLY A 82 -20.160 -1.872 -4.905 1.00 0.00 C ATOM 419 C GLY A 82 -20.745 -3.193 -4.411 1.00 0.00 C ATOM 420 O GLY A 82 -20.280 -3.733 -3.430 1.00 0.00 O ATOM 0 H GLY A 82 -20.555 -0.506 -6.477 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -19.080 -1.902 -4.759 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -20.545 -1.072 -4.273 1.00 0.00 H new ATOM 424 N VAL A 83 -21.741 -3.683 -5.088 1.00 0.00 N ATOM 425 CA VAL A 83 -22.386 -4.958 -4.697 1.00 0.00 C ATOM 426 C VAL A 83 -21.379 -6.119 -4.759 1.00 0.00 C ATOM 427 O VAL A 83 -21.396 -6.969 -3.891 1.00 0.00 O ATOM 428 CB VAL A 83 -23.577 -5.167 -5.661 1.00 0.00 C ATOM 429 CG1 VAL A 83 -24.390 -6.382 -5.221 1.00 0.00 C ATOM 430 CG2 VAL A 83 -24.499 -3.918 -5.660 1.00 0.00 C ATOM 0 H VAL A 83 -22.143 -3.241 -5.915 1.00 0.00 H new ATOM 0 HA VAL A 83 -22.741 -4.925 -3.667 1.00 0.00 H new ATOM 0 HB VAL A 83 -23.185 -5.325 -6.666 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -25.228 -6.525 -5.903 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -23.756 -7.268 -5.234 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -24.767 -6.221 -4.211 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -25.333 -4.081 -6.343 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -24.882 -3.750 -4.654 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -23.930 -3.046 -5.982 1.00 0.00 H new ATOM 440 N THR A 84 -20.554 -6.091 -5.781 1.00 0.00 N ATOM 441 CA THR A 84 -19.479 -7.132 -6.051 1.00 0.00 C ATOM 442 C THR A 84 -19.375 -7.429 -7.557 1.00 0.00 C ATOM 443 O THR A 84 -18.325 -7.765 -8.073 1.00 0.00 O ATOM 444 CB THR A 84 -19.773 -8.517 -5.307 1.00 0.00 C ATOM 445 OG1 THR A 84 -18.720 -9.406 -5.660 1.00 0.00 O ATOM 446 CG2 THR A 84 -21.023 -9.248 -5.843 1.00 0.00 C ATOM 0 H THR A 84 -20.577 -5.351 -6.482 1.00 0.00 H new ATOM 0 HA THR A 84 -18.549 -6.709 -5.671 1.00 0.00 H new ATOM 0 HB THR A 84 -19.887 -8.285 -4.248 1.00 0.00 H new ATOM 0 HG1 THR A 84 -18.861 -10.271 -5.222 1.00 0.00 H new ATOM 0 HG21 THR A 84 -21.163 -10.179 -5.294 1.00 0.00 H new ATOM 0 HG22 THR A 84 -21.900 -8.614 -5.712 1.00 0.00 H new ATOM 0 HG23 THR A 84 -20.890 -9.468 -6.902 1.00 0.00 H new ATOM 454 N ARG A 85 -20.479 -7.297 -8.243 1.00 0.00 N ATOM 455 CA ARG A 85 -20.469 -7.573 -9.713 1.00 0.00 C ATOM 456 C ARG A 85 -19.497 -6.674 -10.492 1.00 0.00 C ATOM 457 O ARG A 85 -19.868 -5.631 -10.998 1.00 0.00 O ATOM 458 CB ARG A 85 -21.896 -7.396 -10.275 1.00 0.00 C ATOM 459 CG ARG A 85 -22.817 -8.512 -9.730 1.00 0.00 C ATOM 460 CD ARG A 85 -24.139 -8.506 -10.520 1.00 0.00 C ATOM 461 NE ARG A 85 -23.817 -8.781 -11.956 1.00 0.00 N ATOM 462 CZ ARG A 85 -24.185 -9.896 -12.516 1.00 0.00 C ATOM 463 NH1 ARG A 85 -23.592 -11.003 -12.170 1.00 0.00 N ATOM 464 NH2 ARG A 85 -25.133 -9.855 -13.403 1.00 0.00 N ATOM 0 H ARG A 85 -21.379 -7.013 -7.856 1.00 0.00 H new ATOM 0 HA ARG A 85 -20.123 -8.599 -9.842 1.00 0.00 H new ATOM 0 HB2 ARG A 85 -22.288 -6.419 -9.994 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -21.874 -7.430 -11.364 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -22.328 -9.482 -9.823 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -23.012 -8.354 -8.669 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -24.820 -9.262 -10.130 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -24.640 -7.543 -10.419 1.00 0.00 H new ATOM 0 HE ARG A 85 -23.304 -8.087 -12.500 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -22.851 -10.987 -11.469 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -23.869 -11.886 -12.600 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -25.568 -8.964 -13.644 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -25.442 -10.713 -13.859 1.00 0.00 H new ATOM 478 N GLN A 86 -18.271 -7.131 -10.549 1.00 0.00 N ATOM 479 CA GLN A 86 -17.148 -6.428 -11.260 1.00 0.00 C ATOM 480 C GLN A 86 -16.695 -5.183 -10.458 1.00 0.00 C ATOM 481 O GLN A 86 -16.183 -4.262 -11.078 1.00 0.00 O ATOM 482 CB GLN A 86 -17.632 -6.022 -12.700 1.00 0.00 C ATOM 483 CG GLN A 86 -18.238 -7.252 -13.420 1.00 0.00 C ATOM 484 CD GLN A 86 -18.850 -6.807 -14.743 1.00 0.00 C ATOM 485 OE1 GLN A 86 -18.523 -7.312 -15.794 1.00 0.00 O ATOM 486 NE2 GLN A 86 -19.743 -5.865 -14.756 1.00 0.00 N ATOM 487 OXT GLN A 86 -16.884 -5.226 -9.252 1.00 0.00 O ATOM 0 H GLN A 86 -17.987 -8.007 -10.110 1.00 0.00 H new ATOM 0 HA GLN A 86 -16.291 -7.096 -11.344 1.00 0.00 H new ATOM 0 HB2 GLN A 86 -18.375 -5.227 -12.633 1.00 0.00 H new ATOM 0 HB3 GLN A 86 -16.795 -5.628 -13.277 1.00 0.00 H new ATOM 0 HG2 GLN A 86 -17.467 -8.002 -13.596 1.00 0.00 H new ATOM 0 HG3 GLN A 86 -18.998 -7.718 -12.793 1.00 0.00 H new ATOM 0 HE21 GLN A 86 -20.033 -5.426 -13.883 1.00 0.00 H new ATOM 0 HE22 GLN A 86 -20.154 -5.564 -15.640 1.00 0.00 H new TER 496 GLN A 86