USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 320 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 Set 1.1: A 53 SER OG : rot -146:sc= 0.186 USER MOD Set 1.2: A 57 SER OG : rot 161:sc= 0.193 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -34:sc= 0.146 USER MOD Single : A 55 ASN : amide:sc= -3.26! C(o=-3.3!,f=-13!) USER MOD Single : A 61 GLN : amide:sc=-0.00553 K(o=-0.0055,f=-1.6) USER MOD Single : A 65 SER OG : rot -170:sc= -0.0197 USER MOD Single : A 72 HIS : no HE2:sc= -5.86! C(o=-5.9!,f=-8.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 37 -10.137 -9.802 4.600 1.00 0.00 N ATOM 2 CA GLY A 37 -10.199 -8.432 5.079 1.00 0.00 C ATOM 3 C GLY A 37 -8.824 -7.953 5.548 1.00 0.00 C ATOM 4 O GLY A 37 -8.403 -6.844 5.218 1.00 0.00 O ATOM 0 HA2 GLY A 37 -10.563 -7.781 4.284 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.912 -8.362 5.900 1.00 0.00 H new ATOM 8 N SER A 38 -8.161 -8.811 6.308 1.00 0.00 N ATOM 9 CA SER A 38 -6.842 -8.489 6.826 1.00 0.00 C ATOM 10 C SER A 38 -5.771 -8.863 5.798 1.00 0.00 C ATOM 11 O SER A 38 -4.801 -9.543 6.127 1.00 0.00 O ATOM 12 CB SER A 38 -6.579 -9.207 8.151 1.00 0.00 C ATOM 13 OG SER A 38 -7.098 -8.483 9.262 1.00 0.00 O ATOM 0 H SER A 38 -8.512 -9.730 6.578 1.00 0.00 H new ATOM 0 HA SER A 38 -6.801 -7.416 7.012 1.00 0.00 H new ATOM 0 HB2 SER A 38 -7.030 -10.199 8.122 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.506 -9.349 8.280 1.00 0.00 H new ATOM 0 HG SER A 38 -6.912 -8.975 10.089 1.00 0.00 H new ATOM 19 N ILE A 39 -5.985 -8.402 4.574 1.00 0.00 N ATOM 20 CA ILE A 39 -5.050 -8.680 3.497 1.00 0.00 C ATOM 21 C ILE A 39 -4.801 -7.397 2.701 1.00 0.00 C ATOM 22 O ILE A 39 -3.656 -7.055 2.410 1.00 0.00 O ATOM 23 CB ILE A 39 -5.549 -9.847 2.642 1.00 0.00 C ATOM 24 CG1 ILE A 39 -5.887 -11.058 3.513 1.00 0.00 C ATOM 25 CG2 ILE A 39 -4.541 -10.193 1.545 1.00 0.00 C ATOM 26 CD1 ILE A 39 -6.777 -12.046 2.756 1.00 0.00 C ATOM 0 H ILE A 39 -6.791 -7.838 4.305 1.00 0.00 H new ATOM 0 HA ILE A 39 -4.088 -8.998 3.899 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.470 -9.539 2.147 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.968 -11.555 3.824 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.393 -10.728 4.420 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.920 -11.025 0.952 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.393 -9.326 0.901 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.591 -10.474 1.999 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -7.003 -12.898 3.398 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -7.705 -11.553 2.468 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.258 -12.392 1.862 1.00 0.00 H new ATOM 38 N ASP A 40 -5.892 -6.722 2.370 1.00 0.00 N ATOM 39 CA ASP A 40 -5.806 -5.485 1.613 1.00 0.00 C ATOM 40 C ASP A 40 -4.930 -4.487 2.373 1.00 0.00 C ATOM 41 O ASP A 40 -4.214 -3.694 1.763 1.00 0.00 O ATOM 42 CB ASP A 40 -7.188 -4.855 1.429 1.00 0.00 C ATOM 43 CG ASP A 40 -7.906 -4.480 2.727 1.00 0.00 C ATOM 44 OD1 ASP A 40 -7.670 -3.347 3.199 1.00 0.00 O ATOM 45 OD2 ASP A 40 -8.675 -5.334 3.217 1.00 0.00 O ATOM 0 H ASP A 40 -6.840 -7.009 2.612 1.00 0.00 H new ATOM 0 HA ASP A 40 -5.382 -5.716 0.636 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.084 -3.959 0.817 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.816 -5.550 0.872 1.00 0.00 H new ATOM 50 N ARG A 41 -5.015 -4.559 3.694 1.00 0.00 N ATOM 51 CA ARG A 41 -4.238 -3.672 4.543 1.00 0.00 C ATOM 52 C ARG A 41 -2.979 -4.383 5.043 1.00 0.00 C ATOM 53 O ARG A 41 -2.047 -3.740 5.523 1.00 0.00 O ATOM 54 CB ARG A 41 -5.060 -3.200 5.744 1.00 0.00 C ATOM 55 CG ARG A 41 -5.405 -4.371 6.666 1.00 0.00 C ATOM 56 CD ARG A 41 -5.194 -3.993 8.134 1.00 0.00 C ATOM 57 NE ARG A 41 -6.381 -3.273 8.647 1.00 0.00 N ATOM 58 CZ ARG A 41 -6.551 -2.925 9.930 1.00 0.00 C ATOM 59 NH1 ARG A 41 -5.613 -3.228 10.837 1.00 0.00 N ATOM 60 NH2 ARG A 41 -7.660 -2.273 10.305 1.00 0.00 N ATOM 0 H ARG A 41 -5.610 -5.218 4.197 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.956 -2.805 3.946 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.500 -2.448 6.300 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -5.977 -2.723 5.397 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.442 -4.669 6.509 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.784 -5.231 6.415 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.018 -4.890 8.727 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -4.308 -3.367 8.233 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.115 -3.026 7.983 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -4.769 -3.724 10.551 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.743 -2.963 11.813 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -8.374 -2.042 9.614 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -7.790 -2.008 11.281 1.00 0.00 H new ATOM 74 N LEU A 42 -2.993 -5.702 4.914 1.00 0.00 N ATOM 75 CA LEU A 42 -1.863 -6.508 5.346 1.00 0.00 C ATOM 76 C LEU A 42 -0.602 -6.047 4.613 1.00 0.00 C ATOM 77 O LEU A 42 0.468 -5.950 5.211 1.00 0.00 O ATOM 78 CB LEU A 42 -2.168 -7.996 5.169 1.00 0.00 C ATOM 79 CG LEU A 42 -1.220 -8.965 5.879 1.00 0.00 C ATOM 80 CD1 LEU A 42 -0.135 -9.468 4.926 1.00 0.00 C ATOM 81 CD2 LEU A 42 -0.627 -8.327 7.137 1.00 0.00 C ATOM 0 H LEU A 42 -3.768 -6.232 4.517 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.681 -6.368 6.412 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -3.181 -8.184 5.525 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.157 -8.224 4.103 1.00 0.00 H new ATOM 0 HG LEU A 42 -1.795 -9.834 6.198 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.525 -10.155 5.456 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.599 -9.986 4.087 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.444 -8.622 4.555 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.043 -9.036 7.623 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.070 -7.431 6.863 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.431 -8.059 7.823 1.00 0.00 H new ATOM 93 N ILE A 43 -0.771 -5.774 3.327 1.00 0.00 N ATOM 94 CA ILE A 43 0.341 -5.325 2.506 1.00 0.00 C ATOM 95 C ILE A 43 0.772 -3.928 2.957 1.00 0.00 C ATOM 96 O ILE A 43 1.950 -3.584 2.884 1.00 0.00 O ATOM 97 CB ILE A 43 -0.022 -5.407 1.022 1.00 0.00 C ATOM 98 CG1 ILE A 43 -0.660 -6.757 0.687 1.00 0.00 C ATOM 99 CG2 ILE A 43 1.195 -5.114 0.143 1.00 0.00 C ATOM 100 CD1 ILE A 43 -1.788 -6.592 -0.334 1.00 0.00 C ATOM 0 H ILE A 43 -1.660 -5.855 2.834 1.00 0.00 H new ATOM 0 HA ILE A 43 1.201 -5.982 2.638 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.765 -4.638 0.809 1.00 0.00 H new ATOM 0 HG12 ILE A 43 0.098 -7.433 0.291 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.051 -7.214 1.596 1.00 0.00 H new ATOM 0 HG21 ILE A 43 0.910 -5.179 -0.907 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.566 -4.112 0.357 1.00 0.00 H new ATOM 0 HG23 ILE A 43 1.978 -5.843 0.352 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -2.224 -7.566 -0.555 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -2.555 -5.935 0.075 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -1.389 -6.157 -1.250 1.00 0.00 H new ATOM 112 N ASP A 44 -0.207 -3.161 3.414 1.00 0.00 N ATOM 113 CA ASP A 44 0.056 -1.809 3.877 1.00 0.00 C ATOM 114 C ASP A 44 1.238 -1.828 4.849 1.00 0.00 C ATOM 115 O ASP A 44 2.027 -0.886 4.891 1.00 0.00 O ATOM 116 CB ASP A 44 -1.154 -1.234 4.617 1.00 0.00 C ATOM 117 CG ASP A 44 -1.479 0.224 4.290 1.00 0.00 C ATOM 118 OD1 ASP A 44 -0.692 1.092 4.726 1.00 0.00 O ATOM 119 OD2 ASP A 44 -2.507 0.439 3.611 1.00 0.00 O ATOM 0 H ASP A 44 -1.183 -3.450 3.474 1.00 0.00 H new ATOM 0 HA ASP A 44 0.273 -1.191 3.006 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -2.026 -1.845 4.386 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -0.979 -1.320 5.689 1.00 0.00 H new ATOM 124 N ARG A 45 1.323 -2.913 5.606 1.00 0.00 N ATOM 125 CA ARG A 45 2.395 -3.067 6.574 1.00 0.00 C ATOM 126 C ARG A 45 3.667 -3.563 5.883 1.00 0.00 C ATOM 127 O ARG A 45 4.772 -3.340 6.375 1.00 0.00 O ATOM 128 CB ARG A 45 2.004 -4.054 7.676 1.00 0.00 C ATOM 129 CG ARG A 45 1.233 -3.350 8.794 1.00 0.00 C ATOM 130 CD ARG A 45 -0.256 -3.698 8.737 1.00 0.00 C ATOM 131 NE ARG A 45 -0.946 -3.168 9.934 1.00 0.00 N ATOM 132 CZ ARG A 45 -1.282 -1.882 10.100 1.00 0.00 C ATOM 133 NH1 ARG A 45 -0.993 -0.986 9.146 1.00 0.00 N ATOM 134 NH2 ARG A 45 -1.906 -1.491 11.219 1.00 0.00 N ATOM 0 H ARG A 45 0.667 -3.693 5.568 1.00 0.00 H new ATOM 0 HA ARG A 45 2.578 -2.091 7.024 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.393 -4.852 7.254 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.900 -4.521 8.085 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.641 -3.642 9.762 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.362 -2.271 8.706 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.702 -3.279 7.835 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.383 -4.779 8.683 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.181 -3.823 10.680 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.517 -1.284 8.294 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.249 -0.007 9.272 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.126 -2.173 11.945 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.162 -0.512 11.345 1.00 0.00 H new ATOM 148 N ILE A 46 3.468 -4.226 4.753 1.00 0.00 N ATOM 149 CA ILE A 46 4.586 -4.755 3.990 1.00 0.00 C ATOM 150 C ILE A 46 5.122 -3.666 3.058 1.00 0.00 C ATOM 151 O ILE A 46 6.288 -3.698 2.667 1.00 0.00 O ATOM 152 CB ILE A 46 4.179 -6.039 3.265 1.00 0.00 C ATOM 153 CG1 ILE A 46 3.309 -6.923 4.161 1.00 0.00 C ATOM 154 CG2 ILE A 46 5.407 -6.786 2.742 1.00 0.00 C ATOM 155 CD1 ILE A 46 4.157 -7.638 5.215 1.00 0.00 C ATOM 0 H ILE A 46 2.550 -4.409 4.348 1.00 0.00 H new ATOM 0 HA ILE A 46 5.403 -5.037 4.655 1.00 0.00 H new ATOM 0 HB ILE A 46 3.576 -5.766 2.399 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.550 -6.314 4.652 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.783 -7.658 3.552 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.090 -7.695 2.231 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.951 -6.149 2.045 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.057 -7.048 3.577 1.00 0.00 H new ATOM 0 HD11 ILE A 46 3.514 -8.260 5.839 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.899 -8.265 4.721 1.00 0.00 H new ATOM 0 HD13 ILE A 46 4.662 -6.900 5.838 1.00 0.00 H new ATOM 167 N THR A 47 4.245 -2.729 2.729 1.00 0.00 N ATOM 168 CA THR A 47 4.616 -1.633 1.850 1.00 0.00 C ATOM 169 C THR A 47 4.670 -0.318 2.631 1.00 0.00 C ATOM 170 O THR A 47 4.939 0.737 2.060 1.00 0.00 O ATOM 171 CB THR A 47 3.627 -1.606 0.684 1.00 0.00 C ATOM 172 OG1 THR A 47 4.308 -0.876 -0.333 1.00 0.00 O ATOM 173 CG2 THR A 47 2.388 -0.759 0.985 1.00 0.00 C ATOM 0 H THR A 47 3.279 -2.706 3.055 1.00 0.00 H new ATOM 0 HA THR A 47 5.617 -1.775 1.443 1.00 0.00 H new ATOM 0 HB THR A 47 3.321 -2.624 0.445 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.868 -0.185 0.079 1.00 0.00 H new ATOM 0 HG21 THR A 47 1.719 -0.774 0.124 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.871 -1.167 1.854 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.690 0.268 1.192 1.00 0.00 H new ATOM 181 N GLU A 48 4.408 -0.425 3.926 1.00 0.00 N ATOM 182 CA GLU A 48 4.424 0.742 4.791 1.00 0.00 C ATOM 183 C GLU A 48 5.703 1.552 4.569 1.00 0.00 C ATOM 184 O GLU A 48 5.727 2.759 4.804 1.00 0.00 O ATOM 185 CB GLU A 48 4.279 0.338 6.260 1.00 0.00 C ATOM 186 CG GLU A 48 5.639 -0.003 6.871 1.00 0.00 C ATOM 187 CD GLU A 48 6.269 1.227 7.528 1.00 0.00 C ATOM 188 OE1 GLU A 48 5.571 1.846 8.360 1.00 0.00 O ATOM 189 OE2 GLU A 48 7.434 1.520 7.183 1.00 0.00 O ATOM 0 H GLU A 48 4.184 -1.302 4.396 1.00 0.00 H new ATOM 0 HA GLU A 48 3.571 1.370 4.535 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.818 1.151 6.821 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.614 -0.522 6.341 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.521 -0.795 7.611 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.304 -0.387 6.097 1.00 0.00 H new ATOM 196 N ARG A 49 6.735 0.854 4.118 1.00 0.00 N ATOM 197 CA ARG A 49 8.015 1.493 3.861 1.00 0.00 C ATOM 198 C ARG A 49 7.894 2.472 2.692 1.00 0.00 C ATOM 199 O ARG A 49 8.678 3.413 2.582 1.00 0.00 O ATOM 200 CB ARG A 49 9.093 0.456 3.540 1.00 0.00 C ATOM 201 CG ARG A 49 8.745 -0.321 2.269 1.00 0.00 C ATOM 202 CD ARG A 49 8.481 -1.795 2.583 1.00 0.00 C ATOM 203 NE ARG A 49 9.718 -2.584 2.387 1.00 0.00 N ATOM 204 CZ ARG A 49 9.747 -3.919 2.274 1.00 0.00 C ATOM 205 NH1 ARG A 49 8.608 -4.622 2.336 1.00 0.00 N ATOM 206 NH2 ARG A 49 10.916 -4.551 2.098 1.00 0.00 N ATOM 0 H ARG A 49 6.711 -0.147 3.924 1.00 0.00 H new ATOM 0 HA ARG A 49 8.304 2.033 4.763 1.00 0.00 H new ATOM 0 HB2 ARG A 49 10.055 0.953 3.415 1.00 0.00 H new ATOM 0 HB3 ARG A 49 9.198 -0.235 4.376 1.00 0.00 H new ATOM 0 HG2 ARG A 49 7.865 0.118 1.800 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.563 -0.239 1.553 1.00 0.00 H new ATOM 0 HD2 ARG A 49 8.132 -1.900 3.610 1.00 0.00 H new ATOM 0 HD3 ARG A 49 7.690 -2.177 1.937 1.00 0.00 H new ATOM 0 HE ARG A 49 10.603 -2.080 2.335 1.00 0.00 H new ATOM 0 HH11 ARG A 49 7.718 -4.141 2.469 1.00 0.00 H new ATOM 0 HH12 ARG A 49 8.631 -5.638 2.250 1.00 0.00 H new ATOM 0 HH21 ARG A 49 11.783 -4.016 2.050 1.00 0.00 H new ATOM 0 HH22 ARG A 49 10.939 -5.567 2.012 1.00 0.00 H new ATOM 220 N ALA A 50 6.905 2.217 1.847 1.00 0.00 N ATOM 221 CA ALA A 50 6.672 3.064 0.690 1.00 0.00 C ATOM 222 C ALA A 50 6.060 4.389 1.149 1.00 0.00 C ATOM 223 O ALA A 50 6.683 5.443 1.019 1.00 0.00 O ATOM 224 CB ALA A 50 5.781 2.327 -0.311 1.00 0.00 C ATOM 0 H ALA A 50 6.256 1.436 1.941 1.00 0.00 H new ATOM 0 HA ALA A 50 7.611 3.291 0.185 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.606 2.962 -1.179 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.273 1.407 -0.628 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.828 2.085 0.159 1.00 0.00 H new ATOM 230 N GLU A 51 4.849 4.294 1.677 1.00 0.00 N ATOM 231 CA GLU A 51 4.146 5.472 2.156 1.00 0.00 C ATOM 232 C GLU A 51 5.025 6.253 3.136 1.00 0.00 C ATOM 233 O GLU A 51 4.873 7.465 3.282 1.00 0.00 O ATOM 234 CB GLU A 51 2.812 5.091 2.800 1.00 0.00 C ATOM 235 CG GLU A 51 2.977 3.889 3.732 1.00 0.00 C ATOM 236 CD GLU A 51 2.009 2.765 3.353 1.00 0.00 C ATOM 237 OE1 GLU A 51 1.926 2.473 2.141 1.00 0.00 O ATOM 238 OE2 GLU A 51 1.375 2.225 4.284 1.00 0.00 O ATOM 0 H GLU A 51 4.336 3.419 1.784 1.00 0.00 H new ATOM 0 HA GLU A 51 3.929 6.114 1.302 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.419 5.939 3.361 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.083 4.857 2.024 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.003 3.523 3.682 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.798 4.196 4.763 1.00 0.00 H new ATOM 245 N ASP A 52 5.926 5.526 3.781 1.00 0.00 N ATOM 246 CA ASP A 52 6.829 6.135 4.743 1.00 0.00 C ATOM 247 C ASP A 52 7.301 7.488 4.207 1.00 0.00 C ATOM 248 O ASP A 52 7.589 8.400 4.980 1.00 0.00 O ATOM 249 CB ASP A 52 8.063 5.260 4.970 1.00 0.00 C ATOM 250 CG ASP A 52 8.453 5.060 6.436 1.00 0.00 C ATOM 251 OD1 ASP A 52 7.727 5.604 7.296 1.00 0.00 O ATOM 252 OD2 ASP A 52 9.469 4.368 6.663 1.00 0.00 O ATOM 0 H ASP A 52 6.050 4.521 3.656 1.00 0.00 H new ATOM 0 HA ASP A 52 6.291 6.251 5.684 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.885 4.283 4.521 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.907 5.704 4.442 1.00 0.00 H new ATOM 257 N SER A 53 7.365 7.576 2.886 1.00 0.00 N ATOM 258 CA SER A 53 7.797 8.802 2.238 1.00 0.00 C ATOM 259 C SER A 53 6.657 9.378 1.395 1.00 0.00 C ATOM 260 O SER A 53 6.218 10.504 1.625 1.00 0.00 O ATOM 261 CB SER A 53 9.031 8.559 1.366 1.00 0.00 C ATOM 262 OG SER A 53 10.131 8.065 2.125 1.00 0.00 O ATOM 0 H SER A 53 7.125 6.818 2.247 1.00 0.00 H new ATOM 0 HA SER A 53 8.068 9.521 3.012 1.00 0.00 H new ATOM 0 HB2 SER A 53 8.784 7.846 0.579 1.00 0.00 H new ATOM 0 HB3 SER A 53 9.317 9.489 0.875 1.00 0.00 H new ATOM 0 HG SER A 53 10.968 8.410 1.751 1.00 0.00 H new ATOM 268 N GLY A 54 6.210 8.580 0.437 1.00 0.00 N ATOM 269 CA GLY A 54 5.129 8.996 -0.440 1.00 0.00 C ATOM 270 C GLY A 54 4.956 8.014 -1.601 1.00 0.00 C ATOM 271 O GLY A 54 4.699 8.423 -2.732 1.00 0.00 O ATOM 0 H GLY A 54 6.577 7.647 0.249 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.200 9.061 0.127 1.00 0.00 H new ATOM 0 HA3 GLY A 54 5.335 9.993 -0.830 1.00 0.00 H new ATOM 275 N ASN A 55 5.103 6.737 -1.280 1.00 0.00 N ATOM 276 CA ASN A 55 4.967 5.693 -2.281 1.00 0.00 C ATOM 277 C ASN A 55 6.262 5.595 -3.089 1.00 0.00 C ATOM 278 O ASN A 55 6.849 4.519 -3.199 1.00 0.00 O ATOM 279 CB ASN A 55 3.826 6.007 -3.252 1.00 0.00 C ATOM 280 CG ASN A 55 3.352 4.742 -3.968 1.00 0.00 C ATOM 281 OD1 ASN A 55 3.607 3.626 -3.547 1.00 0.00 O ATOM 282 ND2 ASN A 55 2.647 4.976 -5.072 1.00 0.00 N ATOM 0 H ASN A 55 5.315 6.402 -0.340 1.00 0.00 H new ATOM 0 HA ASN A 55 4.755 4.757 -1.765 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.994 6.455 -2.708 1.00 0.00 H new ATOM 0 HB3 ASN A 55 4.160 6.741 -3.986 1.00 0.00 H new ATOM 0 HD21 ASN A 55 2.285 4.196 -5.621 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.469 5.935 -5.370 1.00 0.00 H new ATOM 289 N GLU A 56 6.669 6.731 -3.635 1.00 0.00 N ATOM 290 CA GLU A 56 7.884 6.786 -4.430 1.00 0.00 C ATOM 291 C GLU A 56 9.113 6.620 -3.534 1.00 0.00 C ATOM 292 O GLU A 56 9.902 7.550 -3.376 1.00 0.00 O ATOM 293 CB GLU A 56 7.960 8.090 -5.227 1.00 0.00 C ATOM 294 CG GLU A 56 6.761 8.229 -6.167 1.00 0.00 C ATOM 295 CD GLU A 56 6.646 9.657 -6.703 1.00 0.00 C ATOM 296 OE1 GLU A 56 6.331 10.547 -5.883 1.00 0.00 O ATOM 297 OE2 GLU A 56 6.875 9.827 -7.920 1.00 0.00 O ATOM 0 H GLU A 56 6.179 7.621 -3.543 1.00 0.00 H new ATOM 0 HA GLU A 56 7.864 5.963 -5.144 1.00 0.00 H new ATOM 0 HB2 GLU A 56 7.990 8.938 -4.542 1.00 0.00 H new ATOM 0 HB3 GLU A 56 8.884 8.114 -5.805 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.864 7.532 -6.999 1.00 0.00 H new ATOM 0 HG3 GLU A 56 5.847 7.961 -5.638 1.00 0.00 H new ATOM 304 N SER A 57 9.237 5.427 -2.970 1.00 0.00 N ATOM 305 CA SER A 57 10.357 5.126 -2.094 1.00 0.00 C ATOM 306 C SER A 57 10.621 3.619 -2.080 1.00 0.00 C ATOM 307 O SER A 57 11.770 3.186 -2.146 1.00 0.00 O ATOM 308 CB SER A 57 10.096 5.632 -0.674 1.00 0.00 C ATOM 309 OG SER A 57 11.276 6.151 -0.066 1.00 0.00 O ATOM 0 H SER A 57 8.580 4.658 -3.103 1.00 0.00 H new ATOM 0 HA SER A 57 11.239 5.639 -2.478 1.00 0.00 H new ATOM 0 HB2 SER A 57 9.331 6.408 -0.701 1.00 0.00 H new ATOM 0 HB3 SER A 57 9.703 4.817 -0.066 1.00 0.00 H new ATOM 0 HG SER A 57 11.030 6.726 0.688 1.00 0.00 H new ATOM 315 N GLU A 58 9.537 2.862 -1.994 1.00 0.00 N ATOM 316 CA GLU A 58 9.637 1.412 -1.971 1.00 0.00 C ATOM 317 C GLU A 58 8.418 0.785 -2.649 1.00 0.00 C ATOM 318 O GLU A 58 8.056 -0.353 -2.354 1.00 0.00 O ATOM 319 CB GLU A 58 9.794 0.896 -0.539 1.00 0.00 C ATOM 320 CG GLU A 58 11.227 0.428 -0.279 1.00 0.00 C ATOM 321 CD GLU A 58 11.690 0.831 1.122 1.00 0.00 C ATOM 322 OE1 GLU A 58 11.411 1.989 1.500 1.00 0.00 O ATOM 323 OE2 GLU A 58 12.313 -0.028 1.783 1.00 0.00 O ATOM 0 H GLU A 58 8.585 3.225 -1.939 1.00 0.00 H new ATOM 0 HA GLU A 58 10.528 1.120 -2.527 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.532 1.685 0.166 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.102 0.072 -0.368 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.285 -0.655 -0.387 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.895 0.859 -1.025 1.00 0.00 H new ATOM 330 N GLY A 59 7.818 1.555 -3.546 1.00 0.00 N ATOM 331 CA GLY A 59 6.647 1.089 -4.269 1.00 0.00 C ATOM 332 C GLY A 59 7.000 -0.083 -5.187 1.00 0.00 C ATOM 333 O GLY A 59 7.438 -1.133 -4.719 1.00 0.00 O ATOM 0 H GLY A 59 8.121 2.498 -3.788 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.877 0.782 -3.562 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.231 1.905 -4.859 1.00 0.00 H new ATOM 337 N ASP A 60 6.795 0.135 -6.477 1.00 0.00 N ATOM 338 CA ASP A 60 7.086 -0.890 -7.465 1.00 0.00 C ATOM 339 C ASP A 60 6.080 -2.034 -7.318 1.00 0.00 C ATOM 340 O ASP A 60 5.329 -2.328 -8.247 1.00 0.00 O ATOM 341 CB ASP A 60 8.489 -1.466 -7.265 1.00 0.00 C ATOM 342 CG ASP A 60 9.375 -1.459 -8.512 1.00 0.00 C ATOM 343 OD1 ASP A 60 9.599 -0.349 -9.043 1.00 0.00 O ATOM 344 OD2 ASP A 60 9.808 -2.563 -8.907 1.00 0.00 O ATOM 0 H ASP A 60 6.431 1.007 -6.861 1.00 0.00 H new ATOM 0 HA ASP A 60 7.021 -0.434 -8.453 1.00 0.00 H new ATOM 0 HB2 ASP A 60 8.989 -0.900 -6.479 1.00 0.00 H new ATOM 0 HB3 ASP A 60 8.397 -2.492 -6.909 1.00 0.00 H new ATOM 349 N GLN A 61 6.098 -2.647 -6.144 1.00 0.00 N ATOM 350 CA GLN A 61 5.196 -3.752 -5.863 1.00 0.00 C ATOM 351 C GLN A 61 3.742 -3.299 -6.003 1.00 0.00 C ATOM 352 O GLN A 61 2.994 -3.843 -6.815 1.00 0.00 O ATOM 353 CB GLN A 61 5.458 -4.333 -4.473 1.00 0.00 C ATOM 354 CG GLN A 61 4.675 -5.631 -4.265 1.00 0.00 C ATOM 355 CD GLN A 61 5.459 -6.835 -4.791 1.00 0.00 C ATOM 356 OE1 GLN A 61 6.304 -6.725 -5.664 1.00 0.00 O ATOM 357 NE2 GLN A 61 5.131 -7.988 -4.215 1.00 0.00 N ATOM 0 H GLN A 61 6.722 -2.400 -5.376 1.00 0.00 H new ATOM 0 HA GLN A 61 5.382 -4.541 -6.591 1.00 0.00 H new ATOM 0 HB2 GLN A 61 6.524 -4.523 -4.350 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.174 -3.607 -3.712 1.00 0.00 H new ATOM 0 HG2 GLN A 61 4.463 -5.766 -3.204 1.00 0.00 H new ATOM 0 HG3 GLN A 61 3.715 -5.566 -4.776 1.00 0.00 H new ATOM 0 HE21 GLN A 61 4.414 -8.010 -3.490 1.00 0.00 H new ATOM 0 HE22 GLN A 61 5.596 -8.850 -4.499 1.00 0.00 H new ATOM 366 N GLU A 62 3.384 -2.309 -5.200 1.00 0.00 N ATOM 367 CA GLU A 62 2.032 -1.777 -5.224 1.00 0.00 C ATOM 368 C GLU A 62 1.571 -1.564 -6.667 1.00 0.00 C ATOM 369 O GLU A 62 0.376 -1.621 -6.956 1.00 0.00 O ATOM 370 CB GLU A 62 1.940 -0.477 -4.422 1.00 0.00 C ATOM 371 CG GLU A 62 2.835 0.606 -5.027 1.00 0.00 C ATOM 372 CD GLU A 62 2.167 1.980 -4.944 1.00 0.00 C ATOM 373 OE1 GLU A 62 1.640 2.289 -3.853 1.00 0.00 O ATOM 374 OE2 GLU A 62 2.198 2.689 -5.972 1.00 0.00 O ATOM 0 H GLU A 62 4.007 -1.861 -4.528 1.00 0.00 H new ATOM 0 HA GLU A 62 1.368 -2.503 -4.754 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.907 -0.130 -4.402 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.234 -0.662 -3.389 1.00 0.00 H new ATOM 0 HG2 GLU A 62 3.789 0.630 -4.501 1.00 0.00 H new ATOM 0 HG3 GLU A 62 3.051 0.365 -6.068 1.00 0.00 H new ATOM 381 N GLU A 63 2.542 -1.323 -7.536 1.00 0.00 N ATOM 382 CA GLU A 63 2.251 -1.102 -8.942 1.00 0.00 C ATOM 383 C GLU A 63 1.135 -2.040 -9.407 1.00 0.00 C ATOM 384 O GLU A 63 0.210 -1.616 -10.097 1.00 0.00 O ATOM 385 CB GLU A 63 3.507 -1.278 -9.796 1.00 0.00 C ATOM 386 CG GLU A 63 3.271 -0.789 -11.227 1.00 0.00 C ATOM 387 CD GLU A 63 4.546 -0.182 -11.816 1.00 0.00 C ATOM 388 OE1 GLU A 63 5.117 0.702 -11.143 1.00 0.00 O ATOM 389 OE2 GLU A 63 4.920 -0.617 -12.927 1.00 0.00 O ATOM 0 H GLU A 63 3.532 -1.276 -7.293 1.00 0.00 H new ATOM 0 HA GLU A 63 1.910 -0.074 -9.065 1.00 0.00 H new ATOM 0 HB2 GLU A 63 4.334 -0.725 -9.351 1.00 0.00 H new ATOM 0 HB3 GLU A 63 3.797 -2.329 -9.810 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.939 -1.620 -11.849 1.00 0.00 H new ATOM 0 HG3 GLU A 63 2.473 -0.046 -11.234 1.00 0.00 H new ATOM 396 N LEU A 64 1.260 -3.298 -9.010 1.00 0.00 N ATOM 397 CA LEU A 64 0.273 -4.300 -9.378 1.00 0.00 C ATOM 398 C LEU A 64 -0.311 -4.924 -8.109 1.00 0.00 C ATOM 399 O LEU A 64 -1.206 -5.764 -8.181 1.00 0.00 O ATOM 400 CB LEU A 64 0.881 -5.321 -10.341 1.00 0.00 C ATOM 401 CG LEU A 64 2.061 -6.133 -9.802 1.00 0.00 C ATOM 402 CD1 LEU A 64 1.583 -7.442 -9.170 1.00 0.00 C ATOM 403 CD2 LEU A 64 3.106 -6.371 -10.894 1.00 0.00 C ATOM 0 H LEU A 64 2.029 -3.646 -8.438 1.00 0.00 H new ATOM 0 HA LEU A 64 -0.555 -3.840 -9.918 1.00 0.00 H new ATOM 0 HB2 LEU A 64 0.097 -6.015 -10.646 1.00 0.00 H new ATOM 0 HB3 LEU A 64 1.207 -4.795 -11.238 1.00 0.00 H new ATOM 0 HG LEU A 64 2.544 -5.554 -9.015 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.441 -8.000 -8.795 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.905 -7.222 -8.345 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.062 -8.038 -9.919 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.934 -6.950 -10.485 1.00 0.00 H new ATOM 0 HD22 LEU A 64 2.652 -6.920 -11.719 1.00 0.00 H new ATOM 0 HD23 LEU A 64 3.478 -5.413 -11.257 1.00 0.00 H new ATOM 415 N SER A 65 0.219 -4.488 -6.975 1.00 0.00 N ATOM 416 CA SER A 65 -0.239 -4.993 -5.692 1.00 0.00 C ATOM 417 C SER A 65 -1.333 -4.082 -5.131 1.00 0.00 C ATOM 418 O SER A 65 -2.233 -4.545 -4.432 1.00 0.00 O ATOM 419 CB SER A 65 0.920 -5.104 -4.699 1.00 0.00 C ATOM 420 OG SER A 65 1.367 -6.449 -4.549 1.00 0.00 O ATOM 0 H SER A 65 0.961 -3.791 -6.919 1.00 0.00 H new ATOM 0 HA SER A 65 -0.649 -5.991 -5.844 1.00 0.00 H new ATOM 0 HB2 SER A 65 1.749 -4.482 -5.038 1.00 0.00 H new ATOM 0 HB3 SER A 65 0.606 -4.716 -3.730 1.00 0.00 H new ATOM 0 HG SER A 65 1.994 -6.503 -3.798 1.00 0.00 H new ATOM 426 N ALA A 66 -1.219 -2.803 -5.459 1.00 0.00 N ATOM 427 CA ALA A 66 -2.187 -1.823 -4.996 1.00 0.00 C ATOM 428 C ALA A 66 -3.350 -1.754 -5.989 1.00 0.00 C ATOM 429 O ALA A 66 -4.194 -0.864 -5.900 1.00 0.00 O ATOM 430 CB ALA A 66 -1.496 -0.470 -4.812 1.00 0.00 C ATOM 0 H ALA A 66 -0.471 -2.423 -6.040 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.596 -2.114 -4.028 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -2.222 0.265 -4.465 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -0.697 -0.566 -4.077 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -1.076 -0.144 -5.763 1.00 0.00 H new ATOM 436 N LEU A 67 -3.356 -2.705 -6.911 1.00 0.00 N ATOM 437 CA LEU A 67 -4.401 -2.764 -7.918 1.00 0.00 C ATOM 438 C LEU A 67 -5.286 -3.985 -7.660 1.00 0.00 C ATOM 439 O LEU A 67 -6.437 -4.025 -8.091 1.00 0.00 O ATOM 440 CB LEU A 67 -3.794 -2.730 -9.322 1.00 0.00 C ATOM 441 CG LEU A 67 -4.395 -1.707 -10.289 1.00 0.00 C ATOM 442 CD1 LEU A 67 -5.923 -1.779 -10.283 1.00 0.00 C ATOM 443 CD2 LEU A 67 -3.887 -0.297 -9.980 1.00 0.00 C ATOM 0 H LEU A 67 -2.653 -3.441 -6.982 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.043 -1.886 -7.851 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -2.727 -2.530 -9.230 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -3.895 -3.721 -9.764 1.00 0.00 H new ATOM 0 HG LEU A 67 -4.065 -1.955 -11.298 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -6.325 -1.042 -10.978 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -6.241 -2.776 -10.587 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -6.293 -1.570 -9.279 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -4.329 0.411 -10.681 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -4.168 -0.024 -8.963 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.801 -0.272 -10.075 1.00 0.00 H new ATOM 455 N VAL A 68 -4.714 -4.952 -6.957 1.00 0.00 N ATOM 456 CA VAL A 68 -5.436 -6.171 -6.636 1.00 0.00 C ATOM 457 C VAL A 68 -6.204 -5.974 -5.327 1.00 0.00 C ATOM 458 O VAL A 68 -7.212 -6.638 -5.089 1.00 0.00 O ATOM 459 CB VAL A 68 -4.469 -7.355 -6.589 1.00 0.00 C ATOM 460 CG1 VAL A 68 -3.380 -7.133 -5.536 1.00 0.00 C ATOM 461 CG2 VAL A 68 -5.217 -8.665 -6.335 1.00 0.00 C ATOM 0 H VAL A 68 -3.759 -4.916 -6.601 1.00 0.00 H new ATOM 0 HA VAL A 68 -6.168 -6.397 -7.412 1.00 0.00 H new ATOM 0 HB VAL A 68 -3.984 -7.429 -7.562 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -2.706 -7.990 -5.523 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -2.817 -6.232 -5.779 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -3.841 -7.019 -4.555 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -4.506 -9.490 -6.306 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -5.742 -8.605 -5.382 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -5.937 -8.834 -7.136 1.00 0.00 H new ATOM 471 N GLU A 69 -5.698 -5.060 -4.513 1.00 0.00 N ATOM 472 CA GLU A 69 -6.324 -4.767 -3.235 1.00 0.00 C ATOM 473 C GLU A 69 -6.667 -3.279 -3.139 1.00 0.00 C ATOM 474 O GLU A 69 -7.837 -2.904 -3.194 1.00 0.00 O ATOM 475 CB GLU A 69 -5.425 -5.198 -2.073 1.00 0.00 C ATOM 476 CG GLU A 69 -4.973 -6.650 -2.239 1.00 0.00 C ATOM 477 CD GLU A 69 -5.572 -7.539 -1.147 1.00 0.00 C ATOM 478 OE1 GLU A 69 -6.723 -7.984 -1.345 1.00 0.00 O ATOM 479 OE2 GLU A 69 -4.865 -7.753 -0.139 1.00 0.00 O ATOM 0 H GLU A 69 -4.861 -4.512 -4.714 1.00 0.00 H new ATOM 0 HA GLU A 69 -7.250 -5.338 -3.167 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.553 -4.546 -2.022 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -5.963 -5.086 -1.132 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -5.275 -7.019 -3.219 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -3.885 -6.703 -2.200 1.00 0.00 H new ATOM 486 N ARG A 70 -5.625 -2.472 -2.999 1.00 0.00 N ATOM 487 CA ARG A 70 -5.802 -1.034 -2.896 1.00 0.00 C ATOM 488 C ARG A 70 -6.654 -0.519 -4.057 1.00 0.00 C ATOM 489 O ARG A 70 -7.155 -1.305 -4.861 1.00 0.00 O ATOM 490 CB ARG A 70 -4.453 -0.311 -2.902 1.00 0.00 C ATOM 491 CG ARG A 70 -3.688 -0.566 -1.602 1.00 0.00 C ATOM 492 CD ARG A 70 -3.990 0.519 -0.566 1.00 0.00 C ATOM 493 NE ARG A 70 -5.320 0.285 0.039 1.00 0.00 N ATOM 494 CZ ARG A 70 -5.541 -0.541 1.070 1.00 0.00 C ATOM 495 NH1 ARG A 70 -4.522 -1.218 1.617 1.00 0.00 N ATOM 496 NH2 ARG A 70 -6.782 -0.691 1.554 1.00 0.00 N ATOM 0 H ARG A 70 -4.656 -2.787 -2.955 1.00 0.00 H new ATOM 0 HA ARG A 70 -6.307 -0.829 -1.952 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -3.859 -0.650 -3.750 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -4.611 0.760 -3.031 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -3.960 -1.542 -1.201 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -2.617 -0.592 -1.805 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -3.223 0.517 0.209 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -3.964 1.501 -1.038 1.00 0.00 H new ATOM 0 HE ARG A 70 -6.118 0.784 -0.354 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -3.578 -1.104 1.248 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -4.691 -1.847 2.402 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -7.558 -0.176 1.137 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -6.951 -1.320 2.339 1.00 0.00 H new ATOM 510 N GLY A 71 -6.792 0.798 -4.110 1.00 0.00 N ATOM 511 CA GLY A 71 -7.575 1.427 -5.160 1.00 0.00 C ATOM 512 C GLY A 71 -7.524 2.952 -5.044 1.00 0.00 C ATOM 513 O GLY A 71 -7.496 3.654 -6.053 1.00 0.00 O ATOM 0 H GLY A 71 -6.375 1.447 -3.443 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.196 1.120 -6.135 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -8.609 1.089 -5.099 1.00 0.00 H new ATOM 517 N HIS A 72 -7.513 3.419 -3.804 1.00 0.00 N ATOM 518 CA HIS A 72 -7.465 4.847 -3.543 1.00 0.00 C ATOM 519 C HIS A 72 -6.072 5.384 -3.880 1.00 0.00 C ATOM 520 O HIS A 72 -5.852 6.594 -3.878 1.00 0.00 O ATOM 521 CB HIS A 72 -7.885 5.151 -2.104 1.00 0.00 C ATOM 522 CG HIS A 72 -7.343 4.175 -1.087 1.00 0.00 C ATOM 523 ND1 HIS A 72 -8.039 3.819 0.056 1.00 0.00 N ATOM 524 CD2 HIS A 72 -6.167 3.485 -1.053 1.00 0.00 C ATOM 525 CE1 HIS A 72 -7.305 2.954 0.739 1.00 0.00 C ATOM 526 NE2 HIS A 72 -6.145 2.748 0.051 1.00 0.00 N ATOM 0 H HIS A 72 -7.537 2.833 -2.969 1.00 0.00 H new ATOM 0 HA HIS A 72 -8.180 5.362 -4.185 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -7.550 6.155 -1.843 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -8.973 5.153 -2.047 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -8.960 4.164 0.326 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.386 3.530 -1.798 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -7.577 2.492 1.677 1.00 0.00 H new ATOM 534 N LEU A 73 -5.168 4.457 -4.161 1.00 0.00 N ATOM 535 CA LEU A 73 -3.802 4.822 -4.499 1.00 0.00 C ATOM 536 C LEU A 73 -3.348 5.972 -3.597 1.00 0.00 C ATOM 537 O LEU A 73 -2.681 6.898 -4.055 1.00 0.00 O ATOM 538 CB LEU A 73 -3.684 5.129 -5.993 1.00 0.00 C ATOM 539 CG LEU A 73 -4.609 4.333 -6.916 1.00 0.00 C ATOM 540 CD1 LEU A 73 -4.366 4.697 -8.382 1.00 0.00 C ATOM 541 CD2 LEU A 73 -4.470 2.830 -6.669 1.00 0.00 C ATOM 0 H LEU A 73 -5.354 3.454 -4.162 1.00 0.00 H new ATOM 0 HA LEU A 73 -3.127 3.986 -4.314 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.880 6.191 -6.142 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -2.654 4.949 -6.300 1.00 0.00 H new ATOM 0 HG LEU A 73 -5.639 4.604 -6.683 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -5.036 4.117 -9.017 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -4.556 5.760 -8.529 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -3.332 4.473 -8.646 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -5.138 2.288 -7.338 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -3.441 2.524 -6.858 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -4.731 2.606 -5.635 1.00 0.00 H new ATOM 553 N ALA A 74 -3.728 5.875 -2.332 1.00 0.00 N ATOM 554 CA ALA A 74 -3.369 6.896 -1.362 1.00 0.00 C ATOM 555 C ALA A 74 -2.835 6.224 -0.095 1.00 0.00 C ATOM 556 O ALA A 74 -3.449 6.318 0.967 1.00 0.00 O ATOM 557 CB ALA A 74 -4.581 7.786 -1.084 1.00 0.00 C ATOM 0 H ALA A 74 -4.281 5.105 -1.956 1.00 0.00 H new ATOM 0 HA ALA A 74 -2.579 7.536 -1.754 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.311 8.551 -0.356 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -4.902 8.263 -2.010 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.395 7.179 -0.687 1.00 0.00 H new ATOM 563 N PRO A 75 -1.669 5.543 -0.253 1.00 0.00 N ATOM 564 CA PRO A 75 -1.046 4.856 0.866 1.00 0.00 C ATOM 565 C PRO A 75 -0.378 5.850 1.817 1.00 0.00 C ATOM 566 O PRO A 75 -0.301 5.608 3.021 1.00 0.00 O ATOM 567 CB PRO A 75 -0.062 3.886 0.233 1.00 0.00 C ATOM 568 CG PRO A 75 0.168 4.389 -1.183 1.00 0.00 C ATOM 569 CD PRO A 75 -0.914 5.410 -1.495 1.00 0.00 C ATOM 0 HA PRO A 75 -1.767 4.323 1.487 1.00 0.00 H new ATOM 0 HB2 PRO A 75 0.872 3.857 0.793 1.00 0.00 H new ATOM 0 HB3 PRO A 75 -0.462 2.872 0.227 1.00 0.00 H new ATOM 0 HG2 PRO A 75 1.156 4.840 -1.272 1.00 0.00 H new ATOM 0 HG3 PRO A 75 0.130 3.563 -1.893 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -0.482 6.363 -1.800 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -1.552 5.073 -2.312 1.00 0.00 H new ATOM 577 N TRP A 76 0.089 6.949 1.241 1.00 0.00 N ATOM 578 CA TRP A 76 0.749 7.981 2.023 1.00 0.00 C ATOM 579 C TRP A 76 -0.327 8.925 2.564 1.00 0.00 C ATOM 580 O TRP A 76 -0.174 9.492 3.644 1.00 0.00 O ATOM 581 CB TRP A 76 1.813 8.701 1.193 1.00 0.00 C ATOM 582 CG TRP A 76 1.244 9.561 0.063 1.00 0.00 C ATOM 583 CD1 TRP A 76 0.861 10.844 0.115 1.00 0.00 C ATOM 584 CD2 TRP A 76 1.009 9.146 -1.299 1.00 0.00 C ATOM 585 NE1 TRP A 76 0.398 11.284 -1.108 1.00 0.00 N ATOM 586 CE2 TRP A 76 0.491 10.219 -1.995 1.00 0.00 C ATOM 587 CE3 TRP A 76 1.227 7.905 -1.922 1.00 0.00 C ATOM 588 CZ2 TRP A 76 0.147 10.159 -3.351 1.00 0.00 C ATOM 589 CZ3 TRP A 76 0.878 7.861 -3.277 1.00 0.00 C ATOM 590 CH2 TRP A 76 0.355 8.932 -3.992 1.00 0.00 C ATOM 0 H TRP A 76 0.023 7.147 0.243 1.00 0.00 H new ATOM 0 HA TRP A 76 1.284 7.543 2.866 1.00 0.00 H new ATOM 0 HB2 TRP A 76 2.407 9.333 1.853 1.00 0.00 H new ATOM 0 HB3 TRP A 76 2.489 7.960 0.767 1.00 0.00 H new ATOM 0 HD1 TRP A 76 0.909 11.457 1.003 1.00 0.00 H new ATOM 0 HE1 TRP A 76 0.051 12.219 -1.322 1.00 0.00 H new ATOM 0 HE3 TRP A 76 1.632 7.053 -1.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 -0.257 11.013 -3.874 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 1.025 6.930 -3.804 1.00 0.00 H new ATOM 0 HH2 TRP A 76 0.110 8.818 -5.038 1.00 0.00 H new ATOM 601 N ASP A 77 -1.392 9.063 1.787 1.00 0.00 N ATOM 602 CA ASP A 77 -2.493 9.929 2.174 1.00 0.00 C ATOM 603 C ASP A 77 -3.736 9.077 2.439 1.00 0.00 C ATOM 604 O ASP A 77 -4.819 9.382 1.940 1.00 0.00 O ATOM 605 CB ASP A 77 -2.829 10.924 1.062 1.00 0.00 C ATOM 606 CG ASP A 77 -3.423 12.251 1.539 1.00 0.00 C ATOM 607 OD1 ASP A 77 -2.720 12.943 2.307 1.00 0.00 O ATOM 608 OD2 ASP A 77 -4.565 12.543 1.125 1.00 0.00 O ATOM 0 H ASP A 77 -1.516 8.590 0.892 1.00 0.00 H new ATOM 0 HA ASP A 77 -2.194 10.476 3.068 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -1.922 11.132 0.495 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -3.533 10.454 0.375 1.00 0.00 H new ATOM 613 N VAL A 78 -3.540 8.027 3.222 1.00 0.00 N ATOM 614 CA VAL A 78 -4.632 7.129 3.559 1.00 0.00 C ATOM 615 C VAL A 78 -5.721 7.912 4.295 1.00 0.00 C ATOM 616 O VAL A 78 -6.909 7.704 4.055 1.00 0.00 O ATOM 617 CB VAL A 78 -4.103 5.940 4.363 1.00 0.00 C ATOM 618 CG1 VAL A 78 -2.951 5.250 3.628 1.00 0.00 C ATOM 619 CG2 VAL A 78 -3.676 6.373 5.767 1.00 0.00 C ATOM 0 H VAL A 78 -2.641 7.777 3.633 1.00 0.00 H new ATOM 0 HA VAL A 78 -5.082 6.718 2.655 1.00 0.00 H new ATOM 0 HB VAL A 78 -4.914 5.219 4.467 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -2.593 4.408 4.221 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -3.301 4.890 2.661 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -2.138 5.960 3.478 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -3.304 5.509 6.317 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -2.888 7.122 5.693 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -4.531 6.797 6.293 1.00 0.00 H new ATOM 629 N ASP A 79 -5.277 8.795 5.176 1.00 0.00 N ATOM 630 CA ASP A 79 -6.199 9.610 5.949 1.00 0.00 C ATOM 631 C ASP A 79 -7.409 8.763 6.349 1.00 0.00 C ATOM 632 O ASP A 79 -8.550 9.147 6.097 1.00 0.00 O ATOM 633 CB ASP A 79 -6.704 10.799 5.129 1.00 0.00 C ATOM 634 CG ASP A 79 -6.954 12.077 5.931 1.00 0.00 C ATOM 635 OD1 ASP A 79 -6.596 12.076 7.129 1.00 0.00 O ATOM 636 OD2 ASP A 79 -7.498 13.028 5.328 1.00 0.00 O ATOM 0 H ASP A 79 -4.291 8.964 5.372 1.00 0.00 H new ATOM 0 HA ASP A 79 -5.669 9.978 6.828 1.00 0.00 H new ATOM 0 HB2 ASP A 79 -5.978 11.016 4.346 1.00 0.00 H new ATOM 0 HB3 ASP A 79 -7.631 10.512 4.633 1.00 0.00 H new ATOM 641 N ASP A 80 -7.118 7.627 6.965 1.00 0.00 N ATOM 642 CA ASP A 80 -8.168 6.722 7.402 1.00 0.00 C ATOM 643 C ASP A 80 -8.917 6.189 6.179 1.00 0.00 C ATOM 644 O ASP A 80 -10.146 6.216 6.139 1.00 0.00 O ATOM 645 CB ASP A 80 -9.178 7.442 8.298 1.00 0.00 C ATOM 646 CG ASP A 80 -8.575 8.148 9.514 1.00 0.00 C ATOM 647 OD1 ASP A 80 -8.175 9.320 9.350 1.00 0.00 O ATOM 648 OD2 ASP A 80 -8.527 7.498 10.581 1.00 0.00 O ATOM 0 H ASP A 80 -6.170 7.312 7.172 1.00 0.00 H new ATOM 0 HA ASP A 80 -7.703 5.911 7.962 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -9.714 8.178 7.698 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -9.914 6.717 8.646 1.00 0.00 H new ATOM 653 N LEU A 81 -8.145 5.716 5.212 1.00 0.00 N ATOM 654 CA LEU A 81 -8.721 5.177 3.991 1.00 0.00 C ATOM 655 C LEU A 81 -9.914 6.037 3.572 1.00 0.00 C ATOM 656 O LEU A 81 -11.000 5.517 3.318 1.00 0.00 O ATOM 657 CB LEU A 81 -9.062 3.696 4.168 1.00 0.00 C ATOM 658 CG LEU A 81 -7.983 2.833 4.826 1.00 0.00 C ATOM 659 CD1 LEU A 81 -8.411 2.395 6.228 1.00 0.00 C ATOM 660 CD2 LEU A 81 -7.618 1.641 3.939 1.00 0.00 C ATOM 0 H LEU A 81 -7.126 5.695 5.249 1.00 0.00 H new ATOM 0 HA LEU A 81 -7.997 5.219 3.177 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -9.972 3.622 4.764 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.288 3.276 3.188 1.00 0.00 H new ATOM 0 HG LEU A 81 -7.083 3.438 4.939 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -7.627 1.783 6.673 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -8.581 3.275 6.848 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -9.331 1.814 6.163 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -6.849 1.044 4.430 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -8.503 1.027 3.772 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -7.241 2.002 2.982 1.00 0.00 H new TER 672 LEU A 81