USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 367 hydrogens (15 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 NoAdj-H: A 50 AAR HA : A 50 AAR CA : A 50 AAR N :(H bumps) USER MOD NoAdj-H: A 50 AAR H2 : A 50 AAR N : A 49 ARG C :(H bumps) USER MOD NoAdj-H: A 50 AAR H : A 50 AAR NT : A 50 AAR C :(H bumps) USER MOD NoAdj-H: A 50 AAR H : A 50 AAR N : A 49 ARG C :(H bumps) USER MOD Set 1.1: A 2 TYR OH : rot 10:sc= 0.308 USER MOD Set 1.2: A 16 ASN :FLIP amide:sc= 0.251 F(o=-1.8!,f=0.56) USER MOD Single : A 1 SER N :NH3+ 147:sc= 0.0874 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0651 USER MOD Single : A 3 GLN : amide:sc= -0.356 X(o=-0.36,f=-0.12) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc=-0.00324 X(o=-0.0032,f=0) USER MOD Single : A 11 SER OG : rot 41:sc= 1.04 USER MOD Single : A 12 HIS : no HE2:sc= -2.49 K(o=-2.5,f=-9.3!) USER MOD Single : A 13 SER OG : rot 174:sc= 0.269 USER MOD Single : A 17 ASN :FLIP amide:sc= -1.14 F(o=-2.9!,f=-1.1) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 HIS :FLIP no HD1:sc= -0.0864 F(o=-0.77,f=-0.086) USER MOD Single : A 30 TYR OH : rot 16:sc= 0.0435 USER MOD Single : A 31 THR OG1 : rot -38:sc= 1.13 USER MOD Single : A 35 ASN : amide:sc= -0.83 K(o=-0.83,f=-2.8) USER MOD Single : A 36 ASN :FLIP amide:sc= -2.6! F(o=-3.6,f=-2.6!) USER MOD Single : A 41 SER OG : rot -36:sc= 0.165 USER MOD Single : A 42 TYR OH : rot 24:sc= 0.768 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 10.792 -3.856 2.491 1.00 0.00 N ATOM 2 CA SER A 1 10.484 -4.529 1.211 1.00 0.00 C ATOM 3 C SER A 1 9.679 -5.802 1.455 1.00 0.00 C ATOM 4 O SER A 1 10.217 -6.904 1.385 1.00 0.00 O ATOM 5 CB SER A 1 11.786 -4.869 0.488 1.00 0.00 C ATOM 6 OG SER A 1 12.657 -3.751 0.468 1.00 0.00 O ATOM 0 H1 SER A 1 11.717 -3.385 2.422 1.00 0.00 H new ATOM 0 H2 SER A 1 10.058 -3.149 2.697 1.00 0.00 H new ATOM 0 H3 SER A 1 10.818 -4.560 3.256 1.00 0.00 H new ATOM 0 HA SER A 1 9.888 -3.857 0.594 1.00 0.00 H new ATOM 0 HB2 SER A 1 12.275 -5.708 0.984 1.00 0.00 H new ATOM 0 HB3 SER A 1 11.569 -5.185 -0.532 1.00 0.00 H new ATOM 0 HG SER A 1 13.485 -3.990 0.002 1.00 0.00 H new ATOM 14 N TYR A 2 8.392 -5.644 1.764 1.00 0.00 N ATOM 15 CA TYR A 2 7.497 -6.790 1.896 1.00 0.00 C ATOM 16 C TYR A 2 7.413 -7.556 0.576 1.00 0.00 C ATOM 17 O TYR A 2 7.231 -8.773 0.562 1.00 0.00 O ATOM 18 CB TYR A 2 6.107 -6.314 2.331 1.00 0.00 C ATOM 19 CG TYR A 2 5.099 -7.421 2.553 1.00 0.00 C ATOM 20 CD1 TYR A 2 4.037 -7.605 1.675 1.00 0.00 C ATOM 21 CD2 TYR A 2 5.200 -8.270 3.646 1.00 0.00 C ATOM 22 CE1 TYR A 2 3.105 -8.604 1.881 1.00 0.00 C ATOM 23 CE2 TYR A 2 4.276 -9.274 3.856 1.00 0.00 C ATOM 24 CZ TYR A 2 3.231 -9.435 2.973 1.00 0.00 C ATOM 25 OH TYR A 2 2.304 -10.427 3.187 1.00 0.00 O ATOM 0 H TYR A 2 7.949 -4.739 1.926 1.00 0.00 H new ATOM 0 HA TYR A 2 7.893 -7.464 2.656 1.00 0.00 H new ATOM 0 HB2 TYR A 2 6.206 -5.742 3.253 1.00 0.00 H new ATOM 0 HB3 TYR A 2 5.718 -5.633 1.574 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.939 -6.956 0.817 1.00 0.00 H new ATOM 0 HD2 TYR A 2 6.015 -8.143 4.344 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.284 -8.733 1.191 1.00 0.00 H new ATOM 0 HE2 TYR A 2 4.372 -9.930 4.708 1.00 0.00 H new ATOM 0 HH TYR A 2 1.720 -10.503 2.404 1.00 0.00 H new ATOM 35 N GLN A 3 7.563 -6.836 -0.531 1.00 0.00 N ATOM 36 CA GLN A 3 7.520 -7.446 -1.851 1.00 0.00 C ATOM 37 C GLN A 3 8.317 -6.601 -2.847 1.00 0.00 C ATOM 38 O GLN A 3 7.743 -5.962 -3.734 1.00 0.00 O ATOM 39 CB GLN A 3 6.070 -7.603 -2.317 1.00 0.00 C ATOM 40 CG GLN A 3 5.894 -8.568 -3.483 1.00 0.00 C ATOM 41 CD GLN A 3 6.159 -10.011 -3.097 1.00 0.00 C ATOM 42 OE1 GLN A 3 5.255 -10.731 -2.668 1.00 0.00 O ATOM 43 NE2 GLN A 3 7.395 -10.448 -3.254 1.00 0.00 N ATOM 0 H GLN A 3 7.716 -5.828 -0.538 1.00 0.00 H new ATOM 0 HA GLN A 3 7.972 -8.436 -1.796 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.465 -7.949 -1.479 1.00 0.00 H new ATOM 0 HB3 GLN A 3 5.685 -6.625 -2.607 1.00 0.00 H new ATOM 0 HG2 GLN A 3 4.879 -8.481 -3.871 1.00 0.00 H new ATOM 0 HG3 GLN A 3 6.569 -8.283 -4.290 1.00 0.00 H new ATOM 0 HE21 GLN A 3 8.116 -9.821 -3.612 1.00 0.00 H new ATOM 0 HE22 GLN A 3 7.629 -11.412 -3.017 1.00 0.00 H new ATOM 52 N ARG A 4 9.638 -6.585 -2.650 1.00 0.00 N ATOM 53 CA ARG A 4 10.592 -5.898 -3.534 1.00 0.00 C ATOM 54 C ARG A 4 10.450 -4.374 -3.488 1.00 0.00 C ATOM 55 O ARG A 4 9.376 -3.837 -3.223 1.00 0.00 O ATOM 56 CB ARG A 4 10.437 -6.370 -4.983 1.00 0.00 C ATOM 57 CG ARG A 4 11.562 -5.900 -5.895 1.00 0.00 C ATOM 58 CD ARG A 4 11.161 -5.941 -7.358 1.00 0.00 C ATOM 59 NE ARG A 4 10.635 -7.248 -7.751 1.00 0.00 N ATOM 60 CZ ARG A 4 11.142 -7.998 -8.730 1.00 0.00 C ATOM 61 NH1 ARG A 4 12.204 -7.588 -9.411 1.00 0.00 N ATOM 62 NH2 ARG A 4 10.582 -9.162 -9.029 1.00 0.00 N ATOM 0 H ARG A 4 10.084 -7.054 -1.862 1.00 0.00 H new ATOM 0 HA ARG A 4 11.584 -6.157 -3.163 1.00 0.00 H new ATOM 0 HB2 ARG A 4 10.396 -7.459 -5.000 1.00 0.00 H new ATOM 0 HB3 ARG A 4 9.486 -6.009 -5.375 1.00 0.00 H new ATOM 0 HG2 ARG A 4 11.847 -4.883 -5.625 1.00 0.00 H new ATOM 0 HG3 ARG A 4 12.440 -6.528 -5.742 1.00 0.00 H new ATOM 0 HD2 ARG A 4 10.408 -5.176 -7.548 1.00 0.00 H new ATOM 0 HD3 ARG A 4 12.025 -5.698 -7.977 1.00 0.00 H new ATOM 0 HE ARG A 4 9.828 -7.609 -7.243 1.00 0.00 H new ATOM 0 HH11 ARG A 4 12.639 -6.693 -9.187 1.00 0.00 H new ATOM 0 HH12 ARG A 4 12.586 -8.168 -10.158 1.00 0.00 H new ATOM 0 HH21 ARG A 4 9.764 -9.483 -8.510 1.00 0.00 H new ATOM 0 HH22 ARG A 4 10.969 -9.737 -9.778 1.00 0.00 H new ATOM 76 N ILE A 5 11.551 -3.682 -3.745 1.00 0.00 N ATOM 77 CA ILE A 5 11.522 -2.243 -3.945 1.00 0.00 C ATOM 78 C ILE A 5 11.249 -1.963 -5.419 1.00 0.00 C ATOM 79 O ILE A 5 12.165 -1.969 -6.244 1.00 0.00 O ATOM 80 CB ILE A 5 12.853 -1.579 -3.527 1.00 0.00 C ATOM 81 CG1 ILE A 5 13.157 -1.876 -2.057 1.00 0.00 C ATOM 82 CG2 ILE A 5 12.799 -0.075 -3.766 1.00 0.00 C ATOM 83 CD1 ILE A 5 14.461 -1.279 -1.571 1.00 0.00 C ATOM 0 H ILE A 5 12.479 -4.098 -3.820 1.00 0.00 H new ATOM 0 HA ILE A 5 10.735 -1.821 -3.320 1.00 0.00 H new ATOM 0 HB ILE A 5 13.654 -1.995 -4.138 1.00 0.00 H new ATOM 0 HG12 ILE A 5 12.342 -1.494 -1.442 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.186 -2.956 -1.912 1.00 0.00 H new ATOM 0 HG21 ILE A 5 13.745 0.375 -3.466 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.624 0.119 -4.824 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.989 0.358 -3.179 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.608 -1.532 -0.521 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.286 -1.680 -2.160 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.429 -0.195 -1.682 1.00 0.00 H new ATOM 95 N ARG A 6 9.983 -1.751 -5.746 1.00 0.00 N ATOM 96 CA ARG A 6 9.569 -1.615 -7.135 1.00 0.00 C ATOM 97 C ARG A 6 9.846 -0.217 -7.679 1.00 0.00 C ATOM 98 O ARG A 6 10.836 -0.004 -8.377 1.00 0.00 O ATOM 99 CB ARG A 6 8.087 -1.961 -7.289 1.00 0.00 C ATOM 100 CG ARG A 6 7.840 -3.317 -7.918 1.00 0.00 C ATOM 101 CD ARG A 6 8.102 -4.453 -6.940 1.00 0.00 C ATOM 102 NE ARG A 6 6.885 -4.941 -6.292 1.00 0.00 N ATOM 103 CZ ARG A 6 5.915 -5.605 -6.936 1.00 0.00 C ATOM 104 NH1 ARG A 6 6.005 -5.827 -8.244 1.00 0.00 N ATOM 105 NH2 ARG A 6 4.860 -6.058 -6.274 1.00 0.00 N ATOM 0 H ARG A 6 9.225 -1.669 -5.069 1.00 0.00 H new ATOM 0 HA ARG A 6 10.161 -2.318 -7.720 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.613 -1.934 -6.308 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.606 -1.195 -7.897 1.00 0.00 H new ATOM 0 HG2 ARG A 6 6.810 -3.372 -8.270 1.00 0.00 H new ATOM 0 HG3 ARG A 6 8.482 -3.434 -8.791 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.581 -5.277 -7.469 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.802 -4.114 -6.177 1.00 0.00 H new ATOM 0 HE ARG A 6 6.768 -4.766 -5.294 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.816 -5.491 -8.764 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.263 -6.333 -8.728 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.783 -5.902 -5.269 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.125 -6.563 -6.770 1.00 0.00 H new ATOM 119 N SER A 7 8.981 0.734 -7.357 1.00 0.00 N ATOM 120 CA SER A 7 9.115 2.081 -7.890 1.00 0.00 C ATOM 121 C SER A 7 10.016 2.923 -6.987 1.00 0.00 C ATOM 122 O SER A 7 11.197 3.113 -7.280 1.00 0.00 O ATOM 123 CB SER A 7 7.731 2.728 -8.054 1.00 0.00 C ATOM 124 OG SER A 7 7.819 3.985 -8.705 1.00 0.00 O ATOM 0 H SER A 7 8.185 0.599 -6.734 1.00 0.00 H new ATOM 0 HA SER A 7 9.582 2.028 -8.874 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.084 2.065 -8.627 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.269 2.856 -7.075 1.00 0.00 H new ATOM 0 HG SER A 7 6.922 4.370 -8.796 1.00 0.00 H new ATOM 130 N ASP A 8 9.465 3.409 -5.884 1.00 0.00 N ATOM 131 CA ASP A 8 10.240 4.177 -4.924 1.00 0.00 C ATOM 132 C ASP A 8 10.794 3.261 -3.850 1.00 0.00 C ATOM 133 O ASP A 8 10.504 2.065 -3.855 1.00 0.00 O ATOM 134 CB ASP A 8 9.397 5.272 -4.273 1.00 0.00 C ATOM 135 CG ASP A 8 8.798 6.234 -5.280 1.00 0.00 C ATOM 136 OD1 ASP A 8 7.550 6.308 -5.372 1.00 0.00 O ATOM 137 OD2 ASP A 8 9.565 6.916 -5.986 1.00 0.00 O ATOM 0 H ASP A 8 8.484 3.284 -5.633 1.00 0.00 H new ATOM 0 HA ASP A 8 11.060 4.651 -5.464 1.00 0.00 H new ATOM 0 HB2 ASP A 8 8.595 4.811 -3.697 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.015 5.829 -3.569 1.00 0.00 H new ATOM 142 N HIS A 9 11.556 3.817 -2.918 1.00 0.00 N ATOM 143 CA HIS A 9 12.212 3.017 -1.890 1.00 0.00 C ATOM 144 C HIS A 9 11.191 2.255 -1.050 1.00 0.00 C ATOM 145 O HIS A 9 11.392 1.087 -0.708 1.00 0.00 O ATOM 146 CB HIS A 9 13.081 3.907 -0.992 1.00 0.00 C ATOM 147 CG HIS A 9 13.813 3.158 0.083 1.00 0.00 C ATOM 148 ND1 HIS A 9 15.067 2.618 -0.095 1.00 0.00 N ATOM 149 CD2 HIS A 9 13.460 2.869 1.357 1.00 0.00 C ATOM 150 CE1 HIS A 9 15.454 2.030 1.022 1.00 0.00 C ATOM 151 NE2 HIS A 9 14.497 2.168 1.917 1.00 0.00 N ATOM 0 H HIS A 9 11.736 4.819 -2.852 1.00 0.00 H new ATOM 0 HA HIS A 9 12.851 2.289 -2.389 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.806 4.434 -1.612 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.449 4.664 -0.528 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.534 3.140 1.842 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.395 1.522 1.176 1.00 0.00 H new ATOM 0 HE2 HIS A 9 14.523 1.811 2.872 1.00 0.00 H new ATOM 160 N ASP A 10 10.095 2.918 -0.725 1.00 0.00 N ATOM 161 CA ASP A 10 9.069 2.325 0.119 1.00 0.00 C ATOM 162 C ASP A 10 7.944 1.747 -0.724 1.00 0.00 C ATOM 163 O ASP A 10 7.022 1.135 -0.196 1.00 0.00 O ATOM 164 CB ASP A 10 8.482 3.365 1.081 1.00 0.00 C ATOM 165 CG ASP A 10 9.483 3.893 2.087 1.00 0.00 C ATOM 166 OD1 ASP A 10 10.109 4.942 1.814 1.00 0.00 O ATOM 167 OD2 ASP A 10 9.634 3.279 3.165 1.00 0.00 O ATOM 0 H ASP A 10 9.891 3.869 -1.033 1.00 0.00 H new ATOM 0 HA ASP A 10 9.541 1.527 0.693 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.086 4.200 0.503 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.642 2.920 1.615 1.00 0.00 H new ATOM 172 N SER A 11 8.023 1.929 -2.035 1.00 0.00 N ATOM 173 CA SER A 11 6.920 1.565 -2.909 1.00 0.00 C ATOM 174 C SER A 11 6.960 0.082 -3.251 1.00 0.00 C ATOM 175 O SER A 11 7.765 -0.367 -4.071 1.00 0.00 O ATOM 176 CB SER A 11 6.945 2.396 -4.188 1.00 0.00 C ATOM 177 OG SER A 11 5.661 2.462 -4.781 1.00 0.00 O ATOM 0 H SER A 11 8.833 2.324 -2.513 1.00 0.00 H new ATOM 0 HA SER A 11 5.993 1.772 -2.375 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.297 3.403 -3.964 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.652 1.961 -4.894 1.00 0.00 H new ATOM 0 HG SER A 11 4.983 2.572 -4.082 1.00 0.00 H new ATOM 183 N HIS A 12 6.090 -0.671 -2.605 1.00 0.00 N ATOM 184 CA HIS A 12 5.952 -2.089 -2.869 1.00 0.00 C ATOM 185 C HIS A 12 4.522 -2.514 -2.614 1.00 0.00 C ATOM 186 O HIS A 12 3.713 -1.727 -2.130 1.00 0.00 O ATOM 187 CB HIS A 12 6.894 -2.913 -1.986 1.00 0.00 C ATOM 188 CG HIS A 12 6.694 -2.728 -0.506 1.00 0.00 C ATOM 189 ND1 HIS A 12 5.816 -3.487 0.240 1.00 0.00 N ATOM 190 CD2 HIS A 12 7.282 -1.879 0.373 1.00 0.00 C ATOM 191 CE1 HIS A 12 5.876 -3.113 1.504 1.00 0.00 C ATOM 192 NE2 HIS A 12 6.756 -2.143 1.611 1.00 0.00 N ATOM 0 H HIS A 12 5.461 -0.317 -1.884 1.00 0.00 H new ATOM 0 HA HIS A 12 6.216 -2.269 -3.911 1.00 0.00 H new ATOM 0 HB2 HIS A 12 6.765 -3.968 -2.227 1.00 0.00 H new ATOM 0 HB3 HIS A 12 7.923 -2.653 -2.235 1.00 0.00 H new ATOM 0 HD1 HIS A 12 5.214 -4.223 -0.128 1.00 0.00 H new ATOM 0 HD2 HIS A 12 8.027 -1.133 0.141 1.00 0.00 H new ATOM 0 HE1 HIS A 12 5.299 -3.533 2.314 1.00 0.00 H new ATOM 201 N SER A 13 4.216 -3.751 -2.937 1.00 0.00 N ATOM 202 CA SER A 13 2.906 -4.300 -2.656 1.00 0.00 C ATOM 203 C SER A 13 2.831 -4.804 -1.221 1.00 0.00 C ATOM 204 O SER A 13 3.854 -5.132 -0.606 1.00 0.00 O ATOM 205 CB SER A 13 2.588 -5.421 -3.642 1.00 0.00 C ATOM 206 OG SER A 13 3.717 -6.252 -3.838 1.00 0.00 O ATOM 0 H SER A 13 4.857 -4.398 -3.396 1.00 0.00 H new ATOM 0 HA SER A 13 2.163 -3.512 -2.774 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.754 -6.015 -3.268 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.274 -4.995 -4.595 1.00 0.00 H new ATOM 0 HG SER A 13 3.466 -7.018 -4.395 1.00 0.00 H new ATOM 212 N CYS A 14 1.627 -4.825 -0.692 1.00 0.00 N ATOM 213 CA CYS A 14 1.370 -5.317 0.643 1.00 0.00 C ATOM 214 C CYS A 14 0.022 -6.015 0.664 1.00 0.00 C ATOM 215 O CYS A 14 -0.700 -5.993 -0.333 1.00 0.00 O ATOM 216 CB CYS A 14 1.387 -4.165 1.643 1.00 0.00 C ATOM 217 SG CYS A 14 0.209 -2.828 1.267 1.00 0.00 S ATOM 0 H CYS A 14 0.793 -4.499 -1.180 1.00 0.00 H new ATOM 0 HA CYS A 14 2.149 -6.025 0.926 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.168 -4.558 2.636 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.393 -3.747 1.681 1.00 0.00 H new ATOM 222 N ALA A 15 -0.304 -6.644 1.788 1.00 0.00 N ATOM 223 CA ALA A 15 -1.588 -7.320 1.963 1.00 0.00 C ATOM 224 C ALA A 15 -1.855 -8.362 0.874 1.00 0.00 C ATOM 225 O ALA A 15 -3.006 -8.672 0.586 1.00 0.00 O ATOM 226 CB ALA A 15 -2.723 -6.303 1.995 1.00 0.00 C ATOM 0 H ALA A 15 0.310 -6.701 2.601 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.540 -7.848 2.915 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.673 -6.822 2.126 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.569 -5.612 2.824 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.740 -5.747 1.058 1.00 0.00 H new ATOM 232 N ASN A 16 -0.785 -8.878 0.262 1.00 0.00 N ATOM 233 CA ASN A 16 -0.892 -9.889 -0.791 1.00 0.00 C ATOM 234 C ASN A 16 -1.605 -9.303 -2.001 1.00 0.00 C ATOM 235 O ASN A 16 -2.736 -9.676 -2.306 1.00 0.00 O ATOM 236 CB ASN A 16 -1.618 -11.151 -0.299 1.00 0.00 C ATOM 237 CG ASN A 16 -0.780 -12.006 0.641 1.00 0.00 C ATOM 238 OD1 ASN A 16 0.088 -11.378 1.419 1.00 0.00 O flip ATOM 239 ND2 ASN A 16 -0.920 -13.230 0.672 1.00 0.00 N flip ATOM 0 H ASN A 16 0.174 -8.608 0.482 1.00 0.00 H new ATOM 0 HA ASN A 16 0.118 -10.185 -1.075 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.536 -10.857 0.211 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.910 -11.752 -1.160 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.598 -13.681 0.058 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.358 -13.792 1.311 1.00 0.00 H new ATOM 246 N ASN A 17 -0.936 -8.350 -2.654 1.00 0.00 N ATOM 247 CA ASN A 17 -1.481 -7.630 -3.815 1.00 0.00 C ATOM 248 C ASN A 17 -2.499 -6.577 -3.388 1.00 0.00 C ATOM 249 O ASN A 17 -2.587 -5.510 -3.996 1.00 0.00 O ATOM 250 CB ASN A 17 -2.139 -8.583 -4.832 1.00 0.00 C ATOM 251 CG ASN A 17 -3.477 -8.050 -5.318 1.00 0.00 C ATOM 252 OD1 ASN A 17 -4.521 -8.297 -4.537 1.00 0.00 O flip ATOM 253 ND2 ASN A 17 -3.569 -7.409 -6.364 1.00 0.00 N flip ATOM 0 H ASN A 17 0.004 -8.052 -2.394 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.633 -7.141 -4.295 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.473 -8.724 -5.683 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.282 -9.562 -4.374 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.740 -7.242 -6.935 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.474 -7.044 -6.661 1.00 0.00 H new ATOM 260 N ARG A 18 -3.262 -6.881 -2.338 1.00 0.00 N ATOM 261 CA ARG A 18 -4.402 -6.069 -1.942 1.00 0.00 C ATOM 262 C ARG A 18 -3.967 -4.767 -1.291 1.00 0.00 C ATOM 263 O ARG A 18 -4.750 -4.134 -0.603 1.00 0.00 O ATOM 264 CB ARG A 18 -5.298 -6.858 -0.982 1.00 0.00 C ATOM 265 CG ARG A 18 -5.935 -8.088 -1.611 1.00 0.00 C ATOM 266 CD ARG A 18 -5.435 -9.373 -0.987 1.00 0.00 C ATOM 267 NE ARG A 18 -5.751 -9.445 0.433 1.00 0.00 N ATOM 268 CZ ARG A 18 -6.805 -10.088 0.943 1.00 0.00 C ATOM 269 NH1 ARG A 18 -7.675 -10.692 0.142 1.00 0.00 N ATOM 270 NH2 ARG A 18 -6.985 -10.125 2.256 1.00 0.00 N ATOM 0 H ARG A 18 -3.104 -7.694 -1.743 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.961 -5.820 -2.844 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.708 -7.167 -0.119 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.085 -6.201 -0.611 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.018 -8.030 -1.502 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.723 -8.099 -2.680 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.881 -10.224 -1.502 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.356 -9.447 -1.123 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.124 -8.971 1.083 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.540 -10.667 -0.869 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.478 -11.181 0.538 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.319 -9.663 2.875 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.789 -10.616 2.647 1.00 0.00 H new ATOM 284 N GLY A 19 -2.728 -4.383 -1.529 1.00 0.00 N ATOM 285 CA GLY A 19 -2.167 -3.183 -0.953 1.00 0.00 C ATOM 286 C GLY A 19 -0.966 -2.708 -1.750 1.00 0.00 C ATOM 287 O GLY A 19 -0.196 -3.529 -2.248 1.00 0.00 O ATOM 0 H GLY A 19 -2.083 -4.897 -2.129 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.924 -2.399 -0.927 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.871 -3.374 0.078 1.00 0.00 H new ATOM 291 N TRP A 20 -0.818 -1.402 -1.911 1.00 0.00 N ATOM 292 CA TRP A 20 0.388 -0.853 -2.517 1.00 0.00 C ATOM 293 C TRP A 20 0.849 0.375 -1.755 1.00 0.00 C ATOM 294 O TRP A 20 0.056 1.253 -1.428 1.00 0.00 O ATOM 295 CB TRP A 20 0.200 -0.492 -3.995 1.00 0.00 C ATOM 296 CG TRP A 20 1.517 -0.177 -4.632 1.00 0.00 C ATOM 297 CD1 TRP A 20 2.116 1.043 -4.727 1.00 0.00 C ATOM 298 CD2 TRP A 20 2.425 -1.113 -5.215 1.00 0.00 C ATOM 299 NE1 TRP A 20 3.343 0.923 -5.315 1.00 0.00 N ATOM 300 CE2 TRP A 20 3.555 -0.393 -5.631 1.00 0.00 C ATOM 301 CE3 TRP A 20 2.391 -2.491 -5.424 1.00 0.00 C ATOM 302 CZ2 TRP A 20 4.644 -1.009 -6.234 1.00 0.00 C ATOM 303 CZ3 TRP A 20 3.472 -3.098 -6.027 1.00 0.00 C ATOM 304 CH2 TRP A 20 4.584 -2.358 -6.423 1.00 0.00 C ATOM 0 H TRP A 20 -1.511 -0.707 -1.634 1.00 0.00 H new ATOM 0 HA TRP A 20 1.145 -1.635 -2.463 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.275 -1.321 -4.520 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.467 0.365 -4.083 1.00 0.00 H new ATOM 0 HD1 TRP A 20 1.683 1.972 -4.386 1.00 0.00 H new ATOM 0 HE1 TRP A 20 3.995 1.688 -5.490 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.533 -3.072 -5.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 5.508 -0.439 -6.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.457 -4.165 -6.195 1.00 0.00 H new ATOM 0 HH2 TRP A 20 5.416 -2.864 -6.890 1.00 0.00 H new ATOM 315 N CYS A 21 2.136 0.428 -1.485 1.00 0.00 N ATOM 316 CA CYS A 21 2.724 1.535 -0.758 1.00 0.00 C ATOM 317 C CYS A 21 2.861 2.758 -1.642 1.00 0.00 C ATOM 318 O CYS A 21 3.698 2.800 -2.548 1.00 0.00 O ATOM 319 CB CYS A 21 4.080 1.123 -0.223 1.00 0.00 C ATOM 320 SG CYS A 21 4.048 -0.486 0.628 1.00 0.00 S ATOM 0 H CYS A 21 2.803 -0.292 -1.762 1.00 0.00 H new ATOM 0 HA CYS A 21 2.067 1.794 0.072 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.792 1.078 -1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.440 1.886 0.467 1.00 0.00 H new ATOM 325 N ARG A 22 2.037 3.748 -1.369 1.00 0.00 N ATOM 326 CA ARG A 22 2.053 4.989 -2.114 1.00 0.00 C ATOM 327 C ARG A 22 2.129 6.163 -1.151 1.00 0.00 C ATOM 328 O ARG A 22 1.763 6.038 0.018 1.00 0.00 O ATOM 329 CB ARG A 22 0.791 5.115 -2.967 1.00 0.00 C ATOM 330 CG ARG A 22 0.624 4.046 -4.027 1.00 0.00 C ATOM 331 CD ARG A 22 -0.601 4.331 -4.880 1.00 0.00 C ATOM 332 NE ARG A 22 -0.724 5.760 -5.160 1.00 0.00 N ATOM 333 CZ ARG A 22 0.088 6.441 -5.968 1.00 0.00 C ATOM 334 NH1 ARG A 22 0.991 5.805 -6.702 1.00 0.00 N ATOM 335 NH2 ARG A 22 -0.021 7.761 -6.052 1.00 0.00 N ATOM 0 H ARG A 22 1.339 3.715 -0.626 1.00 0.00 H new ATOM 0 HA ARG A 22 2.925 4.992 -2.768 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.078 5.091 -2.309 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.796 6.090 -3.454 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.513 4.008 -4.657 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.526 3.069 -3.554 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.533 3.778 -5.817 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.496 3.979 -4.367 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.482 6.270 -4.707 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.067 4.789 -6.650 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.610 6.332 -7.319 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.724 8.251 -5.499 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.599 8.286 -6.669 1.00 0.00 H new ATOM 349 N PRO A 23 2.642 7.310 -1.617 1.00 0.00 N ATOM 350 CA PRO A 23 2.629 8.540 -0.838 1.00 0.00 C ATOM 351 C PRO A 23 1.270 9.231 -0.902 1.00 0.00 C ATOM 352 O PRO A 23 0.959 10.093 -0.082 1.00 0.00 O ATOM 353 CB PRO A 23 3.701 9.401 -1.500 1.00 0.00 C ATOM 354 CG PRO A 23 3.809 8.903 -2.903 1.00 0.00 C ATOM 355 CD PRO A 23 3.303 7.482 -2.922 1.00 0.00 C ATOM 0 HA PRO A 23 2.817 8.360 0.220 1.00 0.00 H new ATOM 0 HB2 PRO A 23 3.425 10.455 -1.479 1.00 0.00 H new ATOM 0 HB3 PRO A 23 4.654 9.311 -0.978 1.00 0.00 H new ATOM 0 HG2 PRO A 23 3.223 9.527 -3.577 1.00 0.00 H new ATOM 0 HG3 PRO A 23 4.843 8.946 -3.246 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.606 7.319 -3.745 1.00 0.00 H new ATOM 0 HD3 PRO A 23 4.119 6.771 -3.050 1.00 0.00 H new ATOM 363 N THR A 24 0.471 8.843 -1.891 1.00 0.00 N ATOM 364 CA THR A 24 -0.854 9.412 -2.092 1.00 0.00 C ATOM 365 C THR A 24 -1.847 8.345 -2.537 1.00 0.00 C ATOM 366 O THR A 24 -1.676 7.728 -3.586 1.00 0.00 O ATOM 367 CB THR A 24 -0.819 10.528 -3.152 1.00 0.00 C ATOM 368 OG1 THR A 24 0.054 10.150 -4.229 1.00 0.00 O ATOM 369 CG2 THR A 24 -0.361 11.844 -2.551 1.00 0.00 C ATOM 0 H THR A 24 0.724 8.128 -2.573 1.00 0.00 H new ATOM 0 HA THR A 24 -1.173 9.827 -1.136 1.00 0.00 H new ATOM 0 HB THR A 24 -1.830 10.666 -3.534 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.071 10.863 -4.901 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.347 12.612 -3.324 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.048 12.140 -1.758 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.641 11.726 -2.138 1.00 0.00 H new ATOM 377 N CYS A 25 -2.879 8.123 -1.744 1.00 0.00 N ATOM 378 CA CYS A 25 -3.896 7.145 -2.086 1.00 0.00 C ATOM 379 C CYS A 25 -4.913 7.741 -3.049 1.00 0.00 C ATOM 380 O CYS A 25 -5.430 8.838 -2.826 1.00 0.00 O ATOM 381 CB CYS A 25 -4.592 6.653 -0.819 1.00 0.00 C ATOM 382 SG CYS A 25 -3.457 5.893 0.392 1.00 0.00 S ATOM 0 H CYS A 25 -3.035 8.606 -0.859 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.414 6.300 -2.578 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.104 7.492 -0.347 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.356 5.926 -1.094 1.00 0.00 H new ATOM 387 N PHE A 26 -5.171 7.026 -4.136 1.00 0.00 N ATOM 388 CA PHE A 26 -6.163 7.450 -5.117 1.00 0.00 C ATOM 389 C PHE A 26 -7.574 7.264 -4.575 1.00 0.00 C ATOM 390 O PHE A 26 -7.762 6.679 -3.508 1.00 0.00 O ATOM 391 CB PHE A 26 -6.009 6.666 -6.417 1.00 0.00 C ATOM 392 CG PHE A 26 -4.679 6.850 -7.077 1.00 0.00 C ATOM 393 CD1 PHE A 26 -3.818 5.781 -7.236 1.00 0.00 C ATOM 394 CD2 PHE A 26 -4.287 8.095 -7.532 1.00 0.00 C ATOM 395 CE1 PHE A 26 -2.590 5.948 -7.835 1.00 0.00 C ATOM 396 CE2 PHE A 26 -3.060 8.270 -8.134 1.00 0.00 C ATOM 397 CZ PHE A 26 -2.208 7.194 -8.283 1.00 0.00 C ATOM 0 H PHE A 26 -4.706 6.147 -4.362 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.997 8.508 -5.319 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.159 5.606 -6.212 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.794 6.971 -7.110 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.112 4.803 -6.886 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.950 8.940 -7.414 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.927 5.104 -7.954 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.765 9.247 -8.488 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.244 7.329 -8.750 1.00 0.00 H new ATOM 407 N SER A 27 -8.564 7.736 -5.316 1.00 0.00 N ATOM 408 CA SER A 27 -9.948 7.613 -4.893 1.00 0.00 C ATOM 409 C SER A 27 -10.385 6.156 -4.907 1.00 0.00 C ATOM 410 O SER A 27 -11.261 5.750 -4.145 1.00 0.00 O ATOM 411 CB SER A 27 -10.851 8.458 -5.790 1.00 0.00 C ATOM 412 OG SER A 27 -10.367 9.792 -5.883 1.00 0.00 O ATOM 0 H SER A 27 -8.434 8.207 -6.212 1.00 0.00 H new ATOM 0 HA SER A 27 -10.034 7.982 -3.871 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.901 8.014 -6.784 1.00 0.00 H new ATOM 0 HB3 SER A 27 -11.866 8.462 -5.392 1.00 0.00 H new ATOM 0 HG SER A 27 -10.959 10.315 -6.463 1.00 0.00 H new ATOM 418 N HIS A 28 -9.748 5.359 -5.754 1.00 0.00 N ATOM 419 CA HIS A 28 -10.065 3.943 -5.816 1.00 0.00 C ATOM 420 C HIS A 28 -9.220 3.149 -4.829 1.00 0.00 C ATOM 421 O HIS A 28 -9.108 1.931 -4.947 1.00 0.00 O ATOM 422 CB HIS A 28 -9.876 3.372 -7.232 1.00 0.00 C ATOM 423 CG HIS A 28 -8.442 3.213 -7.665 1.00 0.00 C ATOM 424 ND1 HIS A 28 -7.481 4.129 -7.938 1.00 0.00 N flip ATOM 425 CD2 HIS A 28 -7.856 1.982 -7.883 1.00 0.00 C flip ATOM 426 CE1 HIS A 28 -6.351 3.443 -8.310 1.00 0.00 C flip ATOM 427 NE2 HIS A 28 -6.605 2.151 -8.267 1.00 0.00 N flip ATOM 0 H HIS A 28 -9.019 5.665 -6.398 1.00 0.00 H new ATOM 0 HA HIS A 28 -11.117 3.846 -5.547 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -10.366 2.400 -7.284 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -10.385 4.024 -7.942 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -8.346 1.028 -7.758 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -5.409 3.889 -8.592 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -5.945 1.406 -8.493 1.00 0.00 H new ATOM 436 N GLU A 29 -8.600 3.840 -3.882 1.00 0.00 N ATOM 437 CA GLU A 29 -7.798 3.182 -2.869 1.00 0.00 C ATOM 438 C GLU A 29 -8.101 3.758 -1.495 1.00 0.00 C ATOM 439 O GLU A 29 -8.809 4.760 -1.370 1.00 0.00 O ATOM 440 CB GLU A 29 -6.314 3.362 -3.168 1.00 0.00 C ATOM 441 CG GLU A 29 -5.902 2.913 -4.557 1.00 0.00 C ATOM 442 CD GLU A 29 -4.491 3.334 -4.901 1.00 0.00 C ATOM 443 OE1 GLU A 29 -3.780 2.553 -5.567 1.00 0.00 O ATOM 444 OE2 GLU A 29 -4.093 4.453 -4.511 1.00 0.00 O ATOM 0 H GLU A 29 -8.639 4.856 -3.797 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.045 2.120 -2.879 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.055 4.414 -3.046 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.736 2.804 -2.431 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -5.982 1.828 -4.624 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.592 3.329 -5.291 1.00 0.00 H new ATOM 451 N TYR A 30 -7.558 3.122 -0.473 1.00 0.00 N ATOM 452 CA TYR A 30 -7.697 3.598 0.891 1.00 0.00 C ATOM 453 C TYR A 30 -6.419 3.312 1.669 1.00 0.00 C ATOM 454 O TYR A 30 -5.627 2.456 1.280 1.00 0.00 O ATOM 455 CB TYR A 30 -8.898 2.938 1.571 1.00 0.00 C ATOM 456 CG TYR A 30 -8.774 1.439 1.739 1.00 0.00 C ATOM 457 CD1 TYR A 30 -8.235 0.899 2.899 1.00 0.00 C ATOM 458 CD2 TYR A 30 -9.209 0.565 0.749 1.00 0.00 C ATOM 459 CE1 TYR A 30 -8.138 -0.462 3.074 1.00 0.00 C ATOM 460 CE2 TYR A 30 -9.111 -0.803 0.911 1.00 0.00 C ATOM 461 CZ TYR A 30 -8.576 -1.310 2.080 1.00 0.00 C ATOM 462 OH TYR A 30 -8.490 -2.668 2.262 1.00 0.00 O ATOM 0 H TYR A 30 -7.011 2.266 -0.564 1.00 0.00 H new ATOM 0 HA TYR A 30 -7.867 4.674 0.873 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -9.039 3.391 2.552 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -9.794 3.153 0.989 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -7.885 1.560 3.678 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -9.631 0.963 -0.162 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -7.721 -0.864 3.986 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -9.449 -1.470 0.132 1.00 0.00 H new ATOM 0 HH TYR A 30 -8.345 -2.862 3.212 1.00 0.00 H new ATOM 472 N THR A 31 -6.227 4.026 2.765 1.00 0.00 N ATOM 473 CA THR A 31 -5.013 3.910 3.553 1.00 0.00 C ATOM 474 C THR A 31 -5.113 2.793 4.585 1.00 0.00 C ATOM 475 O THR A 31 -5.711 2.966 5.646 1.00 0.00 O ATOM 476 CB THR A 31 -4.698 5.231 4.276 1.00 0.00 C ATOM 477 OG1 THR A 31 -4.654 6.307 3.328 1.00 0.00 O ATOM 478 CG2 THR A 31 -3.371 5.142 5.008 1.00 0.00 C ATOM 0 H THR A 31 -6.902 4.697 3.131 1.00 0.00 H new ATOM 0 HA THR A 31 -4.209 3.673 2.856 1.00 0.00 H new ATOM 0 HB THR A 31 -5.486 5.419 5.006 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.240 5.994 2.497 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.169 6.087 5.512 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.415 4.340 5.745 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.575 4.934 4.293 1.00 0.00 H new ATOM 486 N ASP A 32 -4.532 1.649 4.263 1.00 0.00 N ATOM 487 CA ASP A 32 -4.411 0.558 5.217 1.00 0.00 C ATOM 488 C ASP A 32 -3.252 0.855 6.150 1.00 0.00 C ATOM 489 O ASP A 32 -2.117 1.034 5.696 1.00 0.00 O ATOM 490 CB ASP A 32 -4.173 -0.766 4.493 1.00 0.00 C ATOM 491 CG ASP A 32 -4.220 -1.977 5.408 1.00 0.00 C ATOM 492 OD1 ASP A 32 -3.170 -2.335 5.976 1.00 0.00 O ATOM 493 OD2 ASP A 32 -5.301 -2.597 5.532 1.00 0.00 O ATOM 0 H ASP A 32 -4.135 1.451 3.344 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.336 0.470 5.787 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.923 -0.883 3.711 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -3.202 -0.731 4.000 1.00 0.00 H new ATOM 498 N TRP A 33 -3.540 0.936 7.436 1.00 0.00 N ATOM 499 CA TRP A 33 -2.550 1.321 8.424 1.00 0.00 C ATOM 500 C TRP A 33 -1.765 0.121 8.932 1.00 0.00 C ATOM 501 O TRP A 33 -0.671 0.269 9.479 1.00 0.00 O ATOM 502 CB TRP A 33 -3.234 2.071 9.559 1.00 0.00 C ATOM 503 CG TRP A 33 -3.603 3.452 9.130 1.00 0.00 C ATOM 504 CD1 TRP A 33 -4.826 3.907 8.730 1.00 0.00 C ATOM 505 CD2 TRP A 33 -2.703 4.546 8.995 1.00 0.00 C ATOM 506 NE1 TRP A 33 -4.740 5.229 8.372 1.00 0.00 N ATOM 507 CE2 TRP A 33 -3.442 5.643 8.522 1.00 0.00 C ATOM 508 CE3 TRP A 33 -1.341 4.700 9.236 1.00 0.00 C ATOM 509 CZ2 TRP A 33 -2.857 6.879 8.279 1.00 0.00 C ATOM 510 CZ3 TRP A 33 -0.759 5.924 8.993 1.00 0.00 C ATOM 511 CH2 TRP A 33 -1.516 6.999 8.517 1.00 0.00 C ATOM 0 H TRP A 33 -4.462 0.738 7.823 1.00 0.00 H new ATOM 0 HA TRP A 33 -1.823 1.984 7.954 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -4.127 1.531 9.872 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -2.571 2.118 10.423 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -5.728 3.314 8.700 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -5.514 5.808 8.048 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -0.751 3.875 9.607 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -3.439 7.713 7.916 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 0.298 6.056 9.173 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.030 7.946 8.333 1.00 0.00 H new ATOM 522 N PHE A 34 -2.310 -1.065 8.726 1.00 0.00 N ATOM 523 CA PHE A 34 -1.607 -2.295 9.055 1.00 0.00 C ATOM 524 C PHE A 34 -0.397 -2.440 8.145 1.00 0.00 C ATOM 525 O PHE A 34 0.760 -2.476 8.584 1.00 0.00 O ATOM 526 CB PHE A 34 -2.536 -3.495 8.867 1.00 0.00 C ATOM 527 CG PHE A 34 -1.948 -4.794 9.339 1.00 0.00 C ATOM 528 CD1 PHE A 34 -1.638 -4.979 10.676 1.00 0.00 C ATOM 529 CD2 PHE A 34 -1.710 -5.828 8.449 1.00 0.00 C ATOM 530 CE1 PHE A 34 -1.100 -6.172 11.118 1.00 0.00 C ATOM 531 CE2 PHE A 34 -1.172 -7.024 8.885 1.00 0.00 C ATOM 532 CZ PHE A 34 -0.866 -7.196 10.221 1.00 0.00 C ATOM 0 H PHE A 34 -3.240 -1.204 8.331 1.00 0.00 H new ATOM 0 HA PHE A 34 -1.283 -2.257 10.095 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -3.466 -3.311 9.405 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -2.791 -3.584 7.811 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -1.819 -4.181 11.381 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -1.947 -5.698 7.403 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -0.863 -6.304 12.163 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -0.991 -7.823 8.182 1.00 0.00 H new ATOM 0 HZ PHE A 34 -0.445 -8.129 10.564 1.00 0.00 H new ATOM 542 N ASN A 35 -0.674 -2.485 6.861 1.00 0.00 N ATOM 543 CA ASN A 35 0.367 -2.624 5.871 1.00 0.00 C ATOM 544 C ASN A 35 1.076 -1.295 5.653 1.00 0.00 C ATOM 545 O ASN A 35 2.094 -1.231 4.979 1.00 0.00 O ATOM 546 CB ASN A 35 -0.209 -3.162 4.567 1.00 0.00 C ATOM 547 CG ASN A 35 -0.652 -4.604 4.685 1.00 0.00 C ATOM 548 OD1 ASN A 35 0.139 -5.533 4.496 1.00 0.00 O ATOM 549 ND2 ASN A 35 -1.920 -4.801 4.990 1.00 0.00 N ATOM 0 H ASN A 35 -1.617 -2.427 6.478 1.00 0.00 H new ATOM 0 HA ASN A 35 1.103 -3.341 6.235 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -1.058 -2.547 4.267 1.00 0.00 H new ATOM 0 HB3 ASN A 35 0.540 -3.078 3.780 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -2.282 -5.751 5.078 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -2.539 -4.004 5.138 1.00 0.00 H new ATOM 556 N ASN A 36 0.542 -0.232 6.239 1.00 0.00 N ATOM 557 CA ASN A 36 1.239 1.050 6.251 1.00 0.00 C ATOM 558 C ASN A 36 2.555 0.881 6.993 1.00 0.00 C ATOM 559 O ASN A 36 3.572 1.477 6.641 1.00 0.00 O ATOM 560 CB ASN A 36 0.378 2.122 6.921 1.00 0.00 C ATOM 561 CG ASN A 36 0.865 3.534 6.688 1.00 0.00 C ATOM 562 OD1 ASN A 36 -0.083 4.429 6.505 1.00 0.00 O flip ATOM 563 ND2 ASN A 36 2.058 3.814 6.656 1.00 0.00 N flip ATOM 0 H ASN A 36 -0.363 -0.229 6.709 1.00 0.00 H new ATOM 0 HA ASN A 36 1.434 1.372 5.228 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.644 2.035 6.553 1.00 0.00 H new ATOM 0 HB3 ASN A 36 0.347 1.931 7.994 1.00 0.00 H new ATOM 0 HD21 ASN A 36 2.757 3.086 6.804 1.00 0.00 H new ATOM 0 HD22 ASN A 36 2.352 4.775 6.482 1.00 0.00 H new ATOM 570 N ASP A 37 2.528 0.021 8.003 1.00 0.00 N ATOM 571 CA ASP A 37 3.720 -0.282 8.772 1.00 0.00 C ATOM 572 C ASP A 37 4.733 -1.052 7.926 1.00 0.00 C ATOM 573 O ASP A 37 5.928 -0.764 7.976 1.00 0.00 O ATOM 574 CB ASP A 37 3.368 -1.081 10.025 1.00 0.00 C ATOM 575 CG ASP A 37 4.580 -1.351 10.893 1.00 0.00 C ATOM 576 OD1 ASP A 37 4.967 -2.528 11.039 1.00 0.00 O ATOM 577 OD2 ASP A 37 5.159 -0.380 11.432 1.00 0.00 O ATOM 0 H ASP A 37 1.691 -0.477 8.306 1.00 0.00 H new ATOM 0 HA ASP A 37 4.170 0.663 9.076 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.623 -0.535 10.604 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.914 -2.028 9.734 1.00 0.00 H new ATOM 582 N VAL A 38 4.257 -2.024 7.139 1.00 0.00 N ATOM 583 CA VAL A 38 5.161 -2.793 6.268 1.00 0.00 C ATOM 584 C VAL A 38 5.725 -1.899 5.166 1.00 0.00 C ATOM 585 O VAL A 38 6.834 -2.104 4.681 1.00 0.00 O ATOM 586 CB VAL A 38 4.493 -4.040 5.619 1.00 0.00 C ATOM 587 CG1 VAL A 38 3.747 -4.858 6.659 1.00 0.00 C ATOM 588 CG2 VAL A 38 3.571 -3.668 4.461 1.00 0.00 C ATOM 0 H VAL A 38 3.275 -2.294 7.085 1.00 0.00 H new ATOM 0 HA VAL A 38 5.959 -3.156 6.916 1.00 0.00 H new ATOM 0 HB VAL A 38 5.296 -4.650 5.206 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.289 -5.724 6.181 1.00 0.00 H new ATOM 0 HG12 VAL A 38 4.444 -5.194 7.426 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.972 -4.244 7.117 1.00 0.00 H new ATOM 0 HG21 VAL A 38 3.130 -4.572 4.042 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.779 -3.012 4.823 1.00 0.00 H new ATOM 0 HG23 VAL A 38 4.145 -3.154 3.690 1.00 0.00 H new ATOM 598 N CYS A 39 4.933 -0.924 4.766 1.00 0.00 N ATOM 599 CA CYS A 39 5.331 0.050 3.764 1.00 0.00 C ATOM 600 C CYS A 39 6.478 0.932 4.241 1.00 0.00 C ATOM 601 O CYS A 39 7.347 1.303 3.455 1.00 0.00 O ATOM 602 CB CYS A 39 4.133 0.912 3.382 1.00 0.00 C ATOM 603 SG CYS A 39 2.866 0.011 2.430 1.00 0.00 S ATOM 0 H CYS A 39 3.990 -0.783 5.128 1.00 0.00 H new ATOM 0 HA CYS A 39 5.687 -0.499 2.892 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.679 1.312 4.289 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.480 1.763 2.796 1.00 0.00 H new ATOM 608 N GLY A 40 6.484 1.260 5.523 1.00 0.00 N ATOM 609 CA GLY A 40 7.528 2.112 6.051 1.00 0.00 C ATOM 610 C GLY A 40 7.144 3.571 6.007 1.00 0.00 C ATOM 611 O GLY A 40 6.318 4.026 6.795 1.00 0.00 O ATOM 0 H GLY A 40 5.789 0.954 6.204 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.744 1.825 7.080 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.443 1.961 5.479 1.00 0.00 H new ATOM 615 N SER A 41 7.728 4.302 5.073 1.00 0.00 N ATOM 616 CA SER A 41 7.494 5.731 4.969 1.00 0.00 C ATOM 617 C SER A 41 6.310 6.020 4.045 1.00 0.00 C ATOM 618 O SER A 41 5.860 7.160 3.928 1.00 0.00 O ATOM 619 CB SER A 41 8.763 6.419 4.470 1.00 0.00 C ATOM 620 OG SER A 41 8.616 7.829 4.440 1.00 0.00 O ATOM 0 H SER A 41 8.370 3.927 4.374 1.00 0.00 H new ATOM 0 HA SER A 41 7.244 6.126 5.954 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.599 6.154 5.117 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.005 6.057 3.471 1.00 0.00 H new ATOM 0 HG SER A 41 7.698 8.057 4.185 1.00 0.00 H new ATOM 626 N TYR A 42 5.813 4.983 3.394 1.00 0.00 N ATOM 627 CA TYR A 42 4.616 5.095 2.573 1.00 0.00 C ATOM 628 C TYR A 42 3.430 4.495 3.289 1.00 0.00 C ATOM 629 O TYR A 42 3.573 3.865 4.334 1.00 0.00 O ATOM 630 CB TYR A 42 4.799 4.388 1.233 1.00 0.00 C ATOM 631 CG TYR A 42 5.463 5.215 0.155 1.00 0.00 C ATOM 632 CD1 TYR A 42 5.779 4.639 -1.061 1.00 0.00 C ATOM 633 CD2 TYR A 42 5.763 6.562 0.338 1.00 0.00 C ATOM 634 CE1 TYR A 42 6.373 5.367 -2.065 1.00 0.00 C ATOM 635 CE2 TYR A 42 6.358 7.298 -0.663 1.00 0.00 C ATOM 636 CZ TYR A 42 6.664 6.698 -1.862 1.00 0.00 C ATOM 637 OH TYR A 42 7.258 7.430 -2.864 1.00 0.00 O ATOM 0 H TYR A 42 6.221 4.048 3.417 1.00 0.00 H new ATOM 0 HA TYR A 42 4.439 6.155 2.392 1.00 0.00 H new ATOM 0 HB2 TYR A 42 5.391 3.487 1.394 1.00 0.00 H new ATOM 0 HB3 TYR A 42 3.821 4.068 0.873 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.555 3.596 -1.226 1.00 0.00 H new ATOM 0 HD2 TYR A 42 5.526 7.037 1.279 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.610 4.897 -3.008 1.00 0.00 H new ATOM 0 HE2 TYR A 42 6.583 8.343 -0.507 1.00 0.00 H new ATOM 0 HH TYR A 42 7.065 7.015 -3.731 1.00 0.00 H new ATOM 647 N ARG A 43 2.265 4.690 2.712 1.00 0.00 N ATOM 648 CA ARG A 43 1.037 4.183 3.277 1.00 0.00 C ATOM 649 C ARG A 43 0.430 3.165 2.322 1.00 0.00 C ATOM 650 O ARG A 43 0.536 3.319 1.102 1.00 0.00 O ATOM 651 CB ARG A 43 0.085 5.352 3.543 1.00 0.00 C ATOM 652 CG ARG A 43 -0.343 6.099 2.292 1.00 0.00 C ATOM 653 CD ARG A 43 -0.626 7.563 2.576 1.00 0.00 C ATOM 654 NE ARG A 43 0.567 8.281 3.020 1.00 0.00 N ATOM 655 CZ ARG A 43 0.538 9.484 3.592 1.00 0.00 C ATOM 656 NH1 ARG A 43 -0.614 10.130 3.736 1.00 0.00 N ATOM 657 NH2 ARG A 43 1.663 10.045 4.007 1.00 0.00 N ATOM 0 H ARG A 43 2.144 5.204 1.839 1.00 0.00 H new ATOM 0 HA ARG A 43 1.228 3.682 4.226 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.803 4.975 4.050 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.568 6.052 4.224 1.00 0.00 H new ATOM 0 HG2 ARG A 43 0.439 6.020 1.537 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.235 5.631 1.877 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.019 8.036 1.676 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.399 7.640 3.340 1.00 0.00 H new ATOM 0 HE ARG A 43 1.474 7.835 2.884 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.481 9.705 3.408 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.631 11.051 4.175 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.550 9.556 3.889 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.642 10.966 4.445 1.00 0.00 H new ATOM 671 N CYS A 44 -0.176 2.112 2.860 1.00 0.00 N ATOM 672 CA CYS A 44 -0.700 1.051 2.016 1.00 0.00 C ATOM 673 C CYS A 44 -2.011 1.474 1.388 1.00 0.00 C ATOM 674 O CYS A 44 -3.076 1.359 1.994 1.00 0.00 O ATOM 675 CB CYS A 44 -0.885 -0.248 2.799 1.00 0.00 C ATOM 676 SG CYS A 44 -1.557 -1.629 1.823 1.00 0.00 S ATOM 0 H CYS A 44 -0.314 1.973 3.861 1.00 0.00 H new ATOM 0 HA CYS A 44 0.029 0.866 1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.077 -0.547 3.214 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.550 -0.058 3.642 1.00 0.00 H new ATOM 681 N CYS A 45 -1.918 1.985 0.180 1.00 0.00 N ATOM 682 CA CYS A 45 -3.081 2.378 -0.575 1.00 0.00 C ATOM 683 C CYS A 45 -3.701 1.155 -1.227 1.00 0.00 C ATOM 684 O CYS A 45 -3.425 0.829 -2.383 1.00 0.00 O ATOM 685 CB CYS A 45 -2.688 3.426 -1.610 1.00 0.00 C ATOM 686 SG CYS A 45 -1.912 4.899 -0.864 1.00 0.00 S ATOM 0 H CYS A 45 -1.033 2.139 -0.304 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.825 2.821 0.087 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.998 2.981 -2.327 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -3.574 3.730 -2.167 1.00 0.00 H new ATOM 691 N ARG A 46 -4.508 0.456 -0.446 1.00 0.00 N ATOM 692 CA ARG A 46 -5.182 -0.737 -0.911 1.00 0.00 C ATOM 693 C ARG A 46 -6.278 -0.362 -1.879 1.00 0.00 C ATOM 694 O ARG A 46 -7.001 0.605 -1.647 1.00 0.00 O ATOM 695 CB ARG A 46 -5.805 -1.498 0.259 1.00 0.00 C ATOM 696 CG ARG A 46 -4.814 -1.948 1.314 1.00 0.00 C ATOM 697 CD ARG A 46 -5.477 -2.824 2.367 1.00 0.00 C ATOM 698 NE ARG A 46 -5.796 -4.161 1.882 1.00 0.00 N ATOM 699 CZ ARG A 46 -6.243 -5.137 2.673 1.00 0.00 C ATOM 700 NH1 ARG A 46 -6.341 -4.936 3.982 1.00 0.00 N ATOM 701 NH2 ARG A 46 -6.571 -6.318 2.161 1.00 0.00 N ATOM 0 H ARG A 46 -4.711 0.701 0.523 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.445 -1.372 -1.403 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -6.555 -0.864 0.730 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.326 -2.373 -0.129 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.002 -2.499 0.840 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.370 -1.075 1.793 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.817 -2.905 3.231 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.392 -2.340 2.709 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.671 -4.360 0.889 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -6.075 -4.036 4.381 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -6.683 -5.682 4.588 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.481 -6.482 1.158 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.912 -7.061 2.771 1.00 0.00 H new ATOM 715 N PRO A 47 -6.402 -1.104 -2.984 1.00 0.00 N ATOM 716 CA PRO A 47 -7.532 -0.959 -3.887 1.00 0.00 C ATOM 717 C PRO A 47 -8.834 -1.029 -3.103 1.00 0.00 C ATOM 718 O PRO A 47 -9.037 -1.976 -2.347 1.00 0.00 O ATOM 719 CB PRO A 47 -7.407 -2.167 -4.820 1.00 0.00 C ATOM 720 CG PRO A 47 -5.966 -2.551 -4.778 1.00 0.00 C ATOM 721 CD PRO A 47 -5.446 -2.132 -3.431 1.00 0.00 C ATOM 0 HA PRO A 47 -7.535 -0.010 -4.423 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.042 -2.988 -4.488 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.717 -1.914 -5.834 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.847 -3.625 -4.922 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.411 -2.059 -5.577 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.410 -2.972 -2.738 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -4.434 -1.733 -3.500 1.00 0.00 H new ATOM 729 N GLY A 48 -9.696 -0.028 -3.269 1.00 0.00 N ATOM 730 CA GLY A 48 -10.947 0.046 -2.517 1.00 0.00 C ATOM 731 C GLY A 48 -11.963 -1.019 -2.900 1.00 0.00 C ATOM 732 O GLY A 48 -13.164 -0.763 -2.953 1.00 0.00 O ATOM 0 H GLY A 48 -9.551 0.745 -3.919 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -10.725 -0.044 -1.454 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -11.392 1.029 -2.668 1.00 0.00 H new ATOM 736 N ARG A 49 -11.461 -2.205 -3.175 1.00 0.00 N ATOM 737 CA ARG A 49 -12.277 -3.375 -3.435 1.00 0.00 C ATOM 738 C ARG A 49 -11.454 -4.629 -3.146 1.00 0.00 C ATOM 739 O ARG A 49 -11.963 -5.590 -2.577 1.00 0.00 O ATOM 740 CB ARG A 49 -12.818 -3.393 -4.877 1.00 0.00 C ATOM 741 CG ARG A 49 -11.756 -3.352 -5.968 1.00 0.00 C ATOM 742 CD ARG A 49 -11.158 -1.963 -6.148 1.00 0.00 C ATOM 743 NE ARG A 49 -12.164 -0.968 -6.516 1.00 0.00 N ATOM 744 CZ ARG A 49 -12.032 -0.109 -7.527 1.00 0.00 C ATOM 745 NH1 ARG A 49 -10.949 -0.136 -8.299 1.00 0.00 N ATOM 746 NH2 ARG A 49 -12.992 0.772 -7.772 1.00 0.00 N ATOM 0 H ARG A 49 -10.459 -2.387 -3.225 1.00 0.00 H new ATOM 0 HA ARG A 49 -13.146 -3.345 -2.778 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -13.420 -4.292 -5.011 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -13.485 -2.541 -5.009 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.962 -4.057 -5.724 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.195 -3.680 -6.910 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -10.670 -1.658 -5.222 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.387 -1.999 -6.918 1.00 0.00 H new ATOM 0 HE ARG A 49 -13.021 -0.929 -5.964 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -10.212 -0.818 -8.120 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -10.856 0.525 -9.070 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -13.828 0.791 -7.188 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -12.895 1.431 -8.545 1.00 0.00 H new HETATM 760 N AAR A 50 -10.157 -4.556 -3.495 1.00 0.00 N HETATM 761 CA AAR A 50 -9.183 -5.642 -3.327 1.00 0.00 C HETATM 762 CB AAR A 50 -8.384 -5.534 -2.009 1.00 0.00 C HETATM 763 CG AAR A 50 -9.189 -5.536 -0.710 1.00 0.00 C HETATM 764 CD AAR A 50 -9.829 -4.189 -0.429 1.00 0.00 C HETATM 765 NE AAR A 50 -10.346 -4.094 0.931 1.00 0.00 N HETATM 766 CZ AAR A 50 -11.564 -4.503 1.301 1.00 0.00 C HETATM 767 NH1 AAR A 50 -11.978 -4.317 2.549 1.00 0.00 N HETATM 768 NH2 AAR A 50 -12.364 -5.111 0.426 1.00 0.00 N HETATM 769 C AAR A 50 -9.796 -7.036 -3.490 1.00 0.00 C HETATM 770 O AAR A 50 -10.081 -7.730 -2.513 1.00 0.00 O HETATM 771 NT AAR A 50 -9.986 -7.450 -4.734 1.00 0.00 N HETATM 0 HH22 AAR A 50 -13.292 -5.421 0.714 1.00 0.00 H new HETATM 0 HH21 AAR A 50 -12.048 -5.266 -0.531 1.00 0.00 H new HETATM 0 HH12 AAR A 50 -12.907 -4.629 2.830 1.00 0.00 H new HETATM 0 HH11 AAR A 50 -11.367 -3.862 3.227 1.00 0.00 H new HETATM 0 HG3 AAR A 50 -9.965 -6.300 -0.767 1.00 0.00 H new HETATM 0 HG2 AAR A 50 -8.536 -5.806 0.120 1.00 0.00 H new HETATM 0 HE AAR A 50 -9.740 -3.690 1.645 1.00 0.00 H new HETATM 0 HD3 AAR A 50 -9.095 -3.400 -0.592 1.00 0.00 H new HETATM 0 HD2 AAR A 50 -10.641 -4.021 -1.136 1.00 0.00 H new HETATM 0 HB3 AAR A 50 -7.678 -6.363 -1.972 1.00 0.00 H new HETATM 0 HB2 AAR A 50 -7.797 -4.616 -2.043 1.00 0.00 H new HETATM 0 HA AAR A 50 -8.475 -5.512 -4.146 1.00 0.00 H new HETATM 0 H2 AAR A 50 -10.510 -7.241 -5.584 1.00 0.00 H new TER 787 AAR A 50