USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 298 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 38 SER OG : rot 29:sc= 0.0385 USER MOD Single : A 47 THR OG1 : rot -40:sc= 0.148 USER MOD Single : A 53 SER OG : rot 58:sc= 0.981 USER MOD Single : A 55 ASN :FLIP amide:sc= -9.13! C(o=-11!,f=-9.1!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HE2:sc= -2.28! C(o=-2.3!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 38 -7.749 -10.897 6.756 1.00 0.00 N ATOM 9 CA SER A 38 -6.595 -10.121 7.178 1.00 0.00 C ATOM 10 C SER A 38 -5.320 -10.703 6.564 1.00 0.00 C ATOM 11 O SER A 38 -4.345 -10.954 7.270 1.00 0.00 O ATOM 12 CB SER A 38 -6.482 -10.087 8.703 1.00 0.00 C ATOM 13 OG SER A 38 -7.632 -9.506 9.311 1.00 0.00 O ATOM 0 HA SER A 38 -6.725 -9.097 6.828 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.346 -11.101 9.079 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.596 -9.520 8.988 1.00 0.00 H new ATOM 0 HG SER A 38 -8.414 -9.655 8.740 1.00 0.00 H new ATOM 19 N ILE A 39 -5.369 -10.902 5.255 1.00 0.00 N ATOM 20 CA ILE A 39 -4.230 -11.450 4.538 1.00 0.00 C ATOM 21 C ILE A 39 -4.039 -10.681 3.229 1.00 0.00 C ATOM 22 O ILE A 39 -2.924 -10.281 2.897 1.00 0.00 O ATOM 23 CB ILE A 39 -4.393 -12.959 4.346 1.00 0.00 C ATOM 24 CG1 ILE A 39 -4.364 -13.688 5.691 1.00 0.00 C ATOM 25 CG2 ILE A 39 -3.345 -13.505 3.375 1.00 0.00 C ATOM 26 CD1 ILE A 39 -5.208 -14.964 5.641 1.00 0.00 C ATOM 0 H ILE A 39 -6.180 -10.694 4.672 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.317 -11.323 5.120 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.370 -13.143 3.900 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.335 -13.938 5.951 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.740 -13.029 6.474 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.484 -14.580 3.257 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.456 -13.016 2.407 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.347 -13.309 3.768 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.171 -15.463 6.609 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.241 -14.708 5.404 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.815 -15.631 4.874 1.00 0.00 H new ATOM 38 N ASP A 40 -5.144 -10.497 2.521 1.00 0.00 N ATOM 39 CA ASP A 40 -5.112 -9.784 1.256 1.00 0.00 C ATOM 40 C ASP A 40 -4.682 -8.336 1.502 1.00 0.00 C ATOM 41 O ASP A 40 -4.354 -7.614 0.562 1.00 0.00 O ATOM 42 CB ASP A 40 -6.495 -9.761 0.601 1.00 0.00 C ATOM 43 CG ASP A 40 -6.535 -10.267 -0.842 1.00 0.00 C ATOM 44 OD1 ASP A 40 -6.334 -9.426 -1.745 1.00 0.00 O ATOM 45 OD2 ASP A 40 -6.766 -11.484 -1.011 1.00 0.00 O ATOM 0 H ASP A 40 -6.067 -10.830 2.800 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.410 -10.296 0.598 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.175 -10.366 1.201 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.874 -8.739 0.623 1.00 0.00 H new ATOM 50 N ARG A 41 -4.698 -7.956 2.771 1.00 0.00 N ATOM 51 CA ARG A 41 -4.314 -6.608 3.153 1.00 0.00 C ATOM 52 C ARG A 41 -3.051 -6.640 4.017 1.00 0.00 C ATOM 53 O ARG A 41 -2.417 -5.608 4.234 1.00 0.00 O ATOM 54 CB ARG A 41 -5.436 -5.914 3.929 1.00 0.00 C ATOM 55 CG ARG A 41 -5.697 -6.618 5.262 1.00 0.00 C ATOM 56 CD ARG A 41 -6.130 -5.616 6.335 1.00 0.00 C ATOM 57 NE ARG A 41 -7.600 -5.655 6.500 1.00 0.00 N ATOM 58 CZ ARG A 41 -8.459 -4.954 5.747 1.00 0.00 C ATOM 59 NH1 ARG A 41 -8.000 -4.157 4.773 1.00 0.00 N ATOM 60 NH2 ARG A 41 -9.777 -5.051 5.968 1.00 0.00 N ATOM 0 H ARG A 41 -4.971 -8.558 3.548 1.00 0.00 H new ATOM 0 HA ARG A 41 -4.119 -6.048 2.239 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.168 -4.873 4.110 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -6.348 -5.909 3.331 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.471 -7.375 5.132 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.795 -7.137 5.586 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.643 -5.851 7.281 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.814 -4.611 6.055 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.983 -6.253 7.232 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -6.997 -4.084 4.604 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.654 -3.624 4.200 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -10.126 -5.658 6.709 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -10.431 -4.518 5.395 1.00 0.00 H new ATOM 74 N LEU A 42 -2.723 -7.835 4.485 1.00 0.00 N ATOM 75 CA LEU A 42 -1.548 -8.015 5.319 1.00 0.00 C ATOM 76 C LEU A 42 -0.339 -7.374 4.635 1.00 0.00 C ATOM 77 O LEU A 42 0.604 -6.951 5.302 1.00 0.00 O ATOM 78 CB LEU A 42 -1.351 -9.495 5.655 1.00 0.00 C ATOM 79 CG LEU A 42 0.052 -9.897 6.116 1.00 0.00 C ATOM 80 CD1 LEU A 42 0.991 -10.077 4.921 1.00 0.00 C ATOM 81 CD2 LEU A 42 0.603 -8.896 7.133 1.00 0.00 C ATOM 0 H LEU A 42 -3.251 -8.688 4.302 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.679 -7.509 6.276 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.061 -9.767 6.436 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.605 -10.084 4.774 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.017 -10.861 6.619 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.981 -10.362 5.276 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.602 -10.857 4.266 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.060 -9.140 4.368 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.601 -9.205 7.444 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.655 -7.907 6.678 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.054 -8.862 8.002 1.00 0.00 H new ATOM 93 N ILE A 43 -0.406 -7.322 3.313 1.00 0.00 N ATOM 94 CA ILE A 43 0.672 -6.740 2.531 1.00 0.00 C ATOM 95 C ILE A 43 0.860 -5.278 2.941 1.00 0.00 C ATOM 96 O ILE A 43 1.972 -4.753 2.889 1.00 0.00 O ATOM 97 CB ILE A 43 0.412 -6.930 1.035 1.00 0.00 C ATOM 98 CG1 ILE A 43 -0.218 -8.297 0.758 1.00 0.00 C ATOM 99 CG2 ILE A 43 1.692 -6.714 0.225 1.00 0.00 C ATOM 100 CD1 ILE A 43 -1.667 -8.148 0.291 1.00 0.00 C ATOM 0 H ILE A 43 -1.190 -7.673 2.763 1.00 0.00 H new ATOM 0 HA ILE A 43 1.612 -7.253 2.735 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.304 -6.174 0.713 1.00 0.00 H new ATOM 0 HG12 ILE A 43 0.361 -8.821 -0.003 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -0.184 -8.907 1.661 1.00 0.00 H new ATOM 0 HG21 ILE A 43 1.480 -6.855 -0.835 1.00 0.00 H new ATOM 0 HG22 ILE A 43 2.060 -5.702 0.390 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.449 -7.432 0.542 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -2.091 -9.134 0.101 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -2.249 -7.645 1.064 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -1.695 -7.558 -0.625 1.00 0.00 H new ATOM 112 N ASP A 44 -0.243 -4.661 3.339 1.00 0.00 N ATOM 113 CA ASP A 44 -0.213 -3.270 3.758 1.00 0.00 C ATOM 114 C ASP A 44 0.818 -3.100 4.875 1.00 0.00 C ATOM 115 O ASP A 44 1.447 -2.049 4.990 1.00 0.00 O ATOM 116 CB ASP A 44 -1.574 -2.828 4.299 1.00 0.00 C ATOM 117 CG ASP A 44 -1.564 -1.510 5.076 1.00 0.00 C ATOM 118 OD1 ASP A 44 -1.187 -0.490 4.459 1.00 0.00 O ATOM 119 OD2 ASP A 44 -1.934 -1.552 6.269 1.00 0.00 O ATOM 0 H ASP A 44 -1.163 -5.099 3.380 1.00 0.00 H new ATOM 0 HA ASP A 44 0.045 -2.662 2.891 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -2.267 -2.734 3.463 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -1.962 -3.612 4.949 1.00 0.00 H new ATOM 124 N ARG A 45 0.960 -4.150 5.671 1.00 0.00 N ATOM 125 CA ARG A 45 1.903 -4.130 6.775 1.00 0.00 C ATOM 126 C ARG A 45 3.304 -4.501 6.283 1.00 0.00 C ATOM 127 O ARG A 45 4.291 -4.278 6.983 1.00 0.00 O ATOM 128 CB ARG A 45 1.483 -5.105 7.877 1.00 0.00 C ATOM 129 CG ARG A 45 -0.035 -5.296 7.890 1.00 0.00 C ATOM 130 CD ARG A 45 -0.757 -3.955 7.748 1.00 0.00 C ATOM 131 NE ARG A 45 -1.741 -3.791 8.843 1.00 0.00 N ATOM 132 CZ ARG A 45 -1.413 -3.512 10.112 1.00 0.00 C ATOM 133 NH1 ARG A 45 -0.126 -3.364 10.454 1.00 0.00 N ATOM 134 NH2 ARG A 45 -2.372 -3.381 11.038 1.00 0.00 N ATOM 0 H ARG A 45 0.437 -5.020 5.573 1.00 0.00 H new ATOM 0 HA ARG A 45 1.913 -3.120 7.184 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.973 -6.066 7.723 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.814 -4.730 8.845 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.329 -5.959 7.076 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.337 -5.779 8.820 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.034 -3.139 7.772 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.262 -3.905 6.783 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.730 -3.897 8.617 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.604 -3.464 9.748 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.124 -3.152 11.420 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.352 -3.494 10.777 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.123 -3.169 12.004 1.00 0.00 H new ATOM 148 N ILE A 46 3.346 -5.061 5.083 1.00 0.00 N ATOM 149 CA ILE A 46 4.609 -5.464 4.490 1.00 0.00 C ATOM 150 C ILE A 46 5.094 -4.369 3.538 1.00 0.00 C ATOM 151 O ILE A 46 6.287 -4.271 3.254 1.00 0.00 O ATOM 152 CB ILE A 46 4.476 -6.838 3.829 1.00 0.00 C ATOM 153 CG1 ILE A 46 3.621 -7.776 4.683 1.00 0.00 C ATOM 154 CG2 ILE A 46 5.851 -7.435 3.524 1.00 0.00 C ATOM 155 CD1 ILE A 46 4.435 -8.361 5.839 1.00 0.00 C ATOM 0 H ILE A 46 2.526 -5.245 4.506 1.00 0.00 H new ATOM 0 HA ILE A 46 5.372 -5.578 5.260 1.00 0.00 H new ATOM 0 HB ILE A 46 3.962 -6.711 2.876 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.762 -7.233 5.077 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.231 -8.583 4.063 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.728 -8.411 3.055 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.393 -6.773 2.848 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.413 -7.546 4.451 1.00 0.00 H new ATOM 0 HD11 ILE A 46 3.803 -9.024 6.430 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.279 -8.924 5.441 1.00 0.00 H new ATOM 0 HD13 ILE A 46 4.803 -7.552 6.471 1.00 0.00 H new ATOM 167 N THR A 47 4.143 -3.572 3.071 1.00 0.00 N ATOM 168 CA THR A 47 4.458 -2.487 2.157 1.00 0.00 C ATOM 169 C THR A 47 4.336 -1.138 2.868 1.00 0.00 C ATOM 170 O THR A 47 4.715 -0.106 2.318 1.00 0.00 O ATOM 171 CB THR A 47 3.543 -2.616 0.938 1.00 0.00 C ATOM 172 OG1 THR A 47 4.190 -1.836 -0.065 1.00 0.00 O ATOM 173 CG2 THR A 47 2.196 -1.920 1.140 1.00 0.00 C ATOM 0 H THR A 47 3.155 -3.656 3.309 1.00 0.00 H new ATOM 0 HA THR A 47 5.491 -2.546 1.814 1.00 0.00 H new ATOM 0 HB THR A 47 3.377 -3.671 0.719 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.558 -1.023 0.340 1.00 0.00 H new ATOM 0 HG21 THR A 47 1.586 -2.042 0.245 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.682 -2.363 1.993 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.359 -0.858 1.326 1.00 0.00 H new ATOM 181 N GLU A 48 3.806 -1.191 4.082 1.00 0.00 N ATOM 182 CA GLU A 48 3.630 0.014 4.874 1.00 0.00 C ATOM 183 C GLU A 48 4.812 0.963 4.667 1.00 0.00 C ATOM 184 O GLU A 48 4.624 2.168 4.503 1.00 0.00 O ATOM 185 CB GLU A 48 3.451 -0.325 6.355 1.00 0.00 C ATOM 186 CG GLU A 48 4.802 -0.578 7.027 1.00 0.00 C ATOM 187 CD GLU A 48 4.617 -1.077 8.461 1.00 0.00 C ATOM 188 OE1 GLU A 48 3.621 -0.651 9.086 1.00 0.00 O ATOM 189 OE2 GLU A 48 5.474 -1.874 8.900 1.00 0.00 O ATOM 0 H GLU A 48 3.493 -2.049 4.536 1.00 0.00 H new ATOM 0 HA GLU A 48 2.723 0.517 4.538 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.938 0.493 6.860 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.820 -1.208 6.456 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.366 -1.313 6.452 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.388 0.341 7.031 1.00 0.00 H new ATOM 196 N ARG A 49 6.004 0.385 4.683 1.00 0.00 N ATOM 197 CA ARG A 49 7.216 1.164 4.500 1.00 0.00 C ATOM 198 C ARG A 49 7.007 2.225 3.417 1.00 0.00 C ATOM 199 O ARG A 49 7.638 3.280 3.447 1.00 0.00 O ATOM 200 CB ARG A 49 8.392 0.268 4.105 1.00 0.00 C ATOM 201 CG ARG A 49 8.117 -0.447 2.781 1.00 0.00 C ATOM 202 CD ARG A 49 8.171 -1.966 2.956 1.00 0.00 C ATOM 203 NE ARG A 49 9.554 -2.450 2.748 1.00 0.00 N ATOM 204 CZ ARG A 49 10.101 -2.666 1.544 1.00 0.00 C ATOM 205 NH1 ARG A 49 9.386 -2.443 0.433 1.00 0.00 N ATOM 206 NH2 ARG A 49 11.364 -3.106 1.451 1.00 0.00 N ATOM 0 H ARG A 49 6.156 -0.614 4.820 1.00 0.00 H new ATOM 0 HA ARG A 49 7.445 1.648 5.449 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.297 0.868 4.017 1.00 0.00 H new ATOM 0 HB3 ARG A 49 8.572 -0.468 4.889 1.00 0.00 H new ATOM 0 HG2 ARG A 49 7.137 -0.156 2.403 1.00 0.00 H new ATOM 0 HG3 ARG A 49 8.851 -0.137 2.037 1.00 0.00 H new ATOM 0 HD2 ARG A 49 7.828 -2.238 3.954 1.00 0.00 H new ATOM 0 HD3 ARG A 49 7.498 -2.446 2.246 1.00 0.00 H new ATOM 0 HE ARG A 49 10.127 -2.630 3.573 1.00 0.00 H new ATOM 0 HH11 ARG A 49 8.425 -2.109 0.504 1.00 0.00 H new ATOM 0 HH12 ARG A 49 9.803 -2.608 -0.483 1.00 0.00 H new ATOM 0 HH21 ARG A 49 11.908 -3.276 2.297 1.00 0.00 H new ATOM 0 HH22 ARG A 49 11.781 -3.271 0.535 1.00 0.00 H new ATOM 220 N ALA A 50 6.118 1.908 2.487 1.00 0.00 N ATOM 221 CA ALA A 50 5.817 2.821 1.398 1.00 0.00 C ATOM 222 C ALA A 50 5.180 4.091 1.963 1.00 0.00 C ATOM 223 O ALA A 50 5.786 5.161 1.934 1.00 0.00 O ATOM 224 CB ALA A 50 4.916 2.121 0.378 1.00 0.00 C ATOM 0 H ALA A 50 5.597 1.032 2.465 1.00 0.00 H new ATOM 0 HA ALA A 50 6.730 3.113 0.880 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.690 2.806 -0.439 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.427 1.242 -0.016 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.988 1.815 0.862 1.00 0.00 H new ATOM 230 N GLU A 51 3.964 3.932 2.466 1.00 0.00 N ATOM 231 CA GLU A 51 3.238 5.053 3.038 1.00 0.00 C ATOM 232 C GLU A 51 3.889 5.494 4.350 1.00 0.00 C ATOM 233 O GLU A 51 3.648 6.602 4.825 1.00 0.00 O ATOM 234 CB GLU A 51 1.764 4.701 3.249 1.00 0.00 C ATOM 235 CG GLU A 51 1.612 3.559 4.257 1.00 0.00 C ATOM 236 CD GLU A 51 0.738 3.984 5.439 1.00 0.00 C ATOM 237 OE1 GLU A 51 1.034 5.058 6.006 1.00 0.00 O ATOM 238 OE2 GLU A 51 -0.206 3.226 5.748 1.00 0.00 O ATOM 0 H GLU A 51 3.464 3.043 2.489 1.00 0.00 H new ATOM 0 HA GLU A 51 3.282 5.885 2.336 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.224 5.579 3.604 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.315 4.414 2.298 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.170 2.692 3.766 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.594 3.254 4.618 1.00 0.00 H new ATOM 245 N ASP A 52 4.703 4.603 4.898 1.00 0.00 N ATOM 246 CA ASP A 52 5.391 4.887 6.146 1.00 0.00 C ATOM 247 C ASP A 52 6.722 5.579 5.843 1.00 0.00 C ATOM 248 O ASP A 52 7.748 5.243 6.432 1.00 0.00 O ATOM 249 CB ASP A 52 5.692 3.598 6.914 1.00 0.00 C ATOM 250 CG ASP A 52 4.551 3.091 7.798 1.00 0.00 C ATOM 251 OD1 ASP A 52 3.552 3.833 7.917 1.00 0.00 O ATOM 252 OD2 ASP A 52 4.704 1.973 8.335 1.00 0.00 O ATOM 0 H ASP A 52 4.901 3.685 4.501 1.00 0.00 H new ATOM 0 HA ASP A 52 4.746 5.525 6.750 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.951 2.818 6.198 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.570 3.762 7.538 1.00 0.00 H new ATOM 257 N SER A 53 6.661 6.532 4.926 1.00 0.00 N ATOM 258 CA SER A 53 7.849 7.275 4.538 1.00 0.00 C ATOM 259 C SER A 53 7.601 8.006 3.217 1.00 0.00 C ATOM 260 O SER A 53 7.625 9.235 3.170 1.00 0.00 O ATOM 261 CB SER A 53 9.060 6.349 4.413 1.00 0.00 C ATOM 262 OG SER A 53 9.776 6.237 5.640 1.00 0.00 O ATOM 0 H SER A 53 5.808 6.808 4.440 1.00 0.00 H new ATOM 0 HA SER A 53 8.064 8.008 5.316 1.00 0.00 H new ATOM 0 HB2 SER A 53 8.729 5.360 4.095 1.00 0.00 H new ATOM 0 HB3 SER A 53 9.727 6.727 3.638 1.00 0.00 H new ATOM 0 HG SER A 53 9.175 5.908 6.341 1.00 0.00 H new ATOM 268 N GLY A 54 7.368 7.219 2.177 1.00 0.00 N ATOM 269 CA GLY A 54 7.116 7.776 0.859 1.00 0.00 C ATOM 270 C GLY A 54 7.046 6.673 -0.199 1.00 0.00 C ATOM 271 O GLY A 54 8.045 6.365 -0.847 1.00 0.00 O ATOM 0 H GLY A 54 7.348 6.200 2.220 1.00 0.00 H new ATOM 0 HA2 GLY A 54 6.180 8.335 0.869 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.906 8.482 0.602 1.00 0.00 H new ATOM 275 N ASN A 55 5.856 6.108 -0.341 1.00 0.00 N ATOM 276 CA ASN A 55 5.642 5.045 -1.309 1.00 0.00 C ATOM 277 C ASN A 55 5.867 5.594 -2.719 1.00 0.00 C ATOM 278 O ASN A 55 5.958 4.829 -3.679 1.00 0.00 O ATOM 279 CB ASN A 55 4.211 4.510 -1.232 1.00 0.00 C ATOM 280 CG ASN A 55 3.210 5.547 -1.743 1.00 0.00 C ATOM 281 OD1 ASN A 55 2.494 6.127 -0.784 1.00 0.00 O flip ATOM 282 ND2 ASN A 55 3.094 5.804 -2.931 1.00 0.00 N flip ATOM 0 H ASN A 55 5.030 6.366 0.198 1.00 0.00 H new ATOM 0 HA ASN A 55 6.340 4.239 -1.085 1.00 0.00 H new ATOM 0 HB2 ASN A 55 4.128 3.597 -1.822 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.973 4.246 -0.202 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.675 5.322 -3.616 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.416 6.501 -3.238 1.00 0.00 H new ATOM 289 N GLU A 56 5.950 6.913 -2.800 1.00 0.00 N ATOM 290 CA GLU A 56 6.163 7.573 -4.078 1.00 0.00 C ATOM 291 C GLU A 56 7.660 7.705 -4.364 1.00 0.00 C ATOM 292 O GLU A 56 8.068 8.525 -5.186 1.00 0.00 O ATOM 293 CB GLU A 56 5.475 8.939 -4.110 1.00 0.00 C ATOM 294 CG GLU A 56 4.065 8.857 -3.523 1.00 0.00 C ATOM 295 CD GLU A 56 3.062 9.613 -4.397 1.00 0.00 C ATOM 296 OE1 GLU A 56 3.053 10.859 -4.303 1.00 0.00 O ATOM 297 OE2 GLU A 56 2.327 8.927 -5.140 1.00 0.00 O ATOM 0 H GLU A 56 5.874 7.544 -2.002 1.00 0.00 H new ATOM 0 HA GLU A 56 5.717 6.960 -4.861 1.00 0.00 H new ATOM 0 HB2 GLU A 56 6.066 9.661 -3.546 1.00 0.00 H new ATOM 0 HB3 GLU A 56 5.425 9.301 -5.137 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.763 7.813 -3.437 1.00 0.00 H new ATOM 0 HG3 GLU A 56 4.062 9.274 -2.516 1.00 0.00 H new ATOM 304 N SER A 57 8.437 6.887 -3.670 1.00 0.00 N ATOM 305 CA SER A 57 9.880 6.903 -3.840 1.00 0.00 C ATOM 306 C SER A 57 10.348 5.586 -4.463 1.00 0.00 C ATOM 307 O SER A 57 11.453 5.507 -4.997 1.00 0.00 O ATOM 308 CB SER A 57 10.589 7.139 -2.505 1.00 0.00 C ATOM 309 OG SER A 57 11.302 5.986 -2.067 1.00 0.00 O ATOM 0 H SER A 57 8.095 6.209 -2.989 1.00 0.00 H new ATOM 0 HA SER A 57 10.137 7.725 -4.508 1.00 0.00 H new ATOM 0 HB2 SER A 57 11.280 7.976 -2.605 1.00 0.00 H new ATOM 0 HB3 SER A 57 9.855 7.420 -1.750 1.00 0.00 H new ATOM 0 HG SER A 57 11.742 6.178 -1.213 1.00 0.00 H new ATOM 315 N GLU A 58 9.484 4.586 -4.374 1.00 0.00 N ATOM 316 CA GLU A 58 9.795 3.277 -4.923 1.00 0.00 C ATOM 317 C GLU A 58 8.970 3.021 -6.185 1.00 0.00 C ATOM 318 O GLU A 58 9.500 2.559 -7.194 1.00 0.00 O ATOM 319 CB GLU A 58 9.563 2.178 -3.884 1.00 0.00 C ATOM 320 CG GLU A 58 10.890 1.689 -3.298 1.00 0.00 C ATOM 321 CD GLU A 58 10.863 1.731 -1.769 1.00 0.00 C ATOM 322 OE1 GLU A 58 9.857 1.248 -1.205 1.00 0.00 O ATOM 323 OE2 GLU A 58 11.848 2.246 -1.198 1.00 0.00 O ATOM 0 H GLU A 58 8.568 4.656 -3.930 1.00 0.00 H new ATOM 0 HA GLU A 58 10.851 3.259 -5.193 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.926 2.557 -3.085 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.035 1.343 -4.344 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.087 0.671 -3.634 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.706 2.310 -3.668 1.00 0.00 H new ATOM 330 N GLY A 59 7.685 3.332 -6.087 1.00 0.00 N ATOM 331 CA GLY A 59 6.782 3.141 -7.209 1.00 0.00 C ATOM 332 C GLY A 59 7.130 1.868 -7.983 1.00 0.00 C ATOM 333 O GLY A 59 7.427 1.925 -9.176 1.00 0.00 O ATOM 0 H GLY A 59 7.249 3.715 -5.248 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.755 3.082 -6.848 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.837 4.002 -7.875 1.00 0.00 H new ATOM 337 N ASP A 60 7.083 0.750 -7.274 1.00 0.00 N ATOM 338 CA ASP A 60 7.390 -0.534 -7.880 1.00 0.00 C ATOM 339 C ASP A 60 6.421 -1.590 -7.346 1.00 0.00 C ATOM 340 O ASP A 60 5.450 -1.941 -8.014 1.00 0.00 O ATOM 341 CB ASP A 60 8.813 -0.980 -7.535 1.00 0.00 C ATOM 342 CG ASP A 60 9.812 -0.908 -8.692 1.00 0.00 C ATOM 343 OD1 ASP A 60 10.060 0.225 -9.158 1.00 0.00 O ATOM 344 OD2 ASP A 60 10.304 -1.987 -9.085 1.00 0.00 O ATOM 0 H ASP A 60 6.837 0.707 -6.285 1.00 0.00 H new ATOM 0 HA ASP A 60 7.298 -0.427 -8.961 1.00 0.00 H new ATOM 0 HB2 ASP A 60 9.183 -0.362 -6.717 1.00 0.00 H new ATOM 0 HB3 ASP A 60 8.777 -2.006 -7.169 1.00 0.00 H new ATOM 349 N GLN A 61 6.719 -2.068 -6.146 1.00 0.00 N ATOM 350 CA GLN A 61 5.886 -3.077 -5.514 1.00 0.00 C ATOM 351 C GLN A 61 4.407 -2.724 -5.680 1.00 0.00 C ATOM 352 O GLN A 61 3.600 -3.575 -6.052 1.00 0.00 O ATOM 353 CB GLN A 61 6.249 -3.240 -4.037 1.00 0.00 C ATOM 354 CG GLN A 61 5.249 -4.154 -3.325 1.00 0.00 C ATOM 355 CD GLN A 61 5.945 -5.396 -2.763 1.00 0.00 C ATOM 356 OE1 GLN A 61 6.126 -5.549 -1.567 1.00 0.00 O ATOM 357 NE2 GLN A 61 6.323 -6.270 -3.692 1.00 0.00 N ATOM 0 H GLN A 61 7.526 -1.775 -5.595 1.00 0.00 H new ATOM 0 HA GLN A 61 6.068 -4.032 -6.006 1.00 0.00 H new ATOM 0 HB2 GLN A 61 7.253 -3.655 -3.949 1.00 0.00 H new ATOM 0 HB3 GLN A 61 6.264 -2.264 -3.552 1.00 0.00 H new ATOM 0 HG2 GLN A 61 4.763 -3.608 -2.516 1.00 0.00 H new ATOM 0 HG3 GLN A 61 4.466 -4.455 -4.021 1.00 0.00 H new ATOM 0 HE21 GLN A 61 6.140 -6.079 -4.677 1.00 0.00 H new ATOM 0 HE22 GLN A 61 6.796 -7.132 -3.419 1.00 0.00 H new ATOM 366 N GLU A 62 4.096 -1.468 -5.397 1.00 0.00 N ATOM 367 CA GLU A 62 2.727 -0.992 -5.510 1.00 0.00 C ATOM 368 C GLU A 62 2.228 -1.149 -6.948 1.00 0.00 C ATOM 369 O GLU A 62 2.625 -2.079 -7.649 1.00 0.00 O ATOM 370 CB GLU A 62 2.612 0.462 -5.046 1.00 0.00 C ATOM 371 CG GLU A 62 3.277 1.411 -6.045 1.00 0.00 C ATOM 372 CD GLU A 62 3.983 2.560 -5.322 1.00 0.00 C ATOM 373 OE1 GLU A 62 4.758 2.254 -4.390 1.00 0.00 O ATOM 374 OE2 GLU A 62 3.731 3.719 -5.717 1.00 0.00 O ATOM 0 H GLU A 62 4.768 -0.765 -5.090 1.00 0.00 H new ATOM 0 HA GLU A 62 2.097 -1.598 -4.859 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.561 0.728 -4.930 1.00 0.00 H new ATOM 0 HB3 GLU A 62 3.079 0.573 -4.067 1.00 0.00 H new ATOM 0 HG2 GLU A 62 3.997 0.861 -6.651 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.527 1.812 -6.727 1.00 0.00 H new ATOM 381 N GLU A 63 1.364 -0.226 -7.345 1.00 0.00 N ATOM 382 CA GLU A 63 0.806 -0.250 -8.686 1.00 0.00 C ATOM 383 C GLU A 63 -0.141 -1.441 -8.846 1.00 0.00 C ATOM 384 O GLU A 63 -1.320 -1.265 -9.148 1.00 0.00 O ATOM 385 CB GLU A 63 1.915 -0.286 -9.740 1.00 0.00 C ATOM 386 CG GLU A 63 1.351 -0.023 -11.138 1.00 0.00 C ATOM 387 CD GLU A 63 0.841 1.414 -11.262 1.00 0.00 C ATOM 388 OE1 GLU A 63 1.517 2.306 -10.704 1.00 0.00 O ATOM 389 OE2 GLU A 63 -0.212 1.589 -11.912 1.00 0.00 O ATOM 0 H GLU A 63 1.037 0.543 -6.761 1.00 0.00 H new ATOM 0 HA GLU A 63 0.235 0.666 -8.837 1.00 0.00 H new ATOM 0 HB2 GLU A 63 2.672 0.462 -9.503 1.00 0.00 H new ATOM 0 HB3 GLU A 63 2.409 -1.257 -9.720 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.123 -0.204 -11.886 1.00 0.00 H new ATOM 0 HG3 GLU A 63 0.539 -0.720 -11.343 1.00 0.00 H new ATOM 396 N LEU A 64 0.411 -2.628 -8.635 1.00 0.00 N ATOM 397 CA LEU A 64 -0.370 -3.847 -8.752 1.00 0.00 C ATOM 398 C LEU A 64 -0.711 -4.365 -7.353 1.00 0.00 C ATOM 399 O LEU A 64 -1.552 -5.250 -7.203 1.00 0.00 O ATOM 400 CB LEU A 64 0.361 -4.870 -9.625 1.00 0.00 C ATOM 401 CG LEU A 64 1.730 -5.328 -9.118 1.00 0.00 C ATOM 402 CD1 LEU A 64 1.604 -6.591 -8.265 1.00 0.00 C ATOM 403 CD2 LEU A 64 2.709 -5.515 -10.279 1.00 0.00 C ATOM 0 H LEU A 64 1.389 -2.770 -8.384 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.315 -3.647 -9.258 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.277 -5.747 -9.733 1.00 0.00 H new ATOM 0 HB3 LEU A 64 0.488 -4.444 -10.620 1.00 0.00 H new ATOM 0 HG LEU A 64 2.137 -4.546 -8.476 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.591 -6.895 -7.917 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.964 -6.388 -7.407 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.167 -7.391 -8.862 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.674 -5.841 -9.892 1.00 0.00 H new ATOM 0 HD22 LEU A 64 2.320 -6.268 -10.965 1.00 0.00 H new ATOM 0 HD23 LEU A 64 2.830 -4.570 -10.808 1.00 0.00 H new ATOM 415 N SER A 65 -0.041 -3.791 -6.365 1.00 0.00 N ATOM 416 CA SER A 65 -0.263 -4.183 -4.983 1.00 0.00 C ATOM 417 C SER A 65 -1.071 -3.106 -4.257 1.00 0.00 C ATOM 418 O SER A 65 -1.692 -3.378 -3.230 1.00 0.00 O ATOM 419 CB SER A 65 1.063 -4.429 -4.261 1.00 0.00 C ATOM 420 OG SER A 65 1.415 -5.809 -4.245 1.00 0.00 O ATOM 0 H SER A 65 0.656 -3.057 -6.494 1.00 0.00 H new ATOM 0 HA SER A 65 -0.827 -5.116 -4.978 1.00 0.00 H new ATOM 0 HB2 SER A 65 1.853 -3.859 -4.750 1.00 0.00 H new ATOM 0 HB3 SER A 65 0.992 -4.061 -3.237 1.00 0.00 H new ATOM 0 HG SER A 65 2.268 -5.924 -3.777 1.00 0.00 H new ATOM 426 N ALA A 66 -1.038 -1.906 -4.818 1.00 0.00 N ATOM 427 CA ALA A 66 -1.760 -0.787 -4.237 1.00 0.00 C ATOM 428 C ALA A 66 -3.228 -0.859 -4.659 1.00 0.00 C ATOM 429 O ALA A 66 -4.069 -0.143 -4.118 1.00 0.00 O ATOM 430 CB ALA A 66 -1.094 0.524 -4.658 1.00 0.00 C ATOM 0 H ALA A 66 -0.522 -1.684 -5.669 1.00 0.00 H new ATOM 0 HA ALA A 66 -1.728 -0.833 -3.148 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -1.636 1.364 -4.222 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -0.062 0.537 -4.308 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -1.109 0.607 -5.745 1.00 0.00 H new ATOM 436 N LEU A 67 -3.492 -1.728 -5.623 1.00 0.00 N ATOM 437 CA LEU A 67 -4.844 -1.902 -6.125 1.00 0.00 C ATOM 438 C LEU A 67 -5.476 -3.127 -5.462 1.00 0.00 C ATOM 439 O LEU A 67 -6.467 -3.007 -4.742 1.00 0.00 O ATOM 440 CB LEU A 67 -4.845 -1.962 -7.654 1.00 0.00 C ATOM 441 CG LEU A 67 -6.064 -1.351 -8.349 1.00 0.00 C ATOM 442 CD1 LEU A 67 -7.348 -1.665 -7.580 1.00 0.00 C ATOM 443 CD2 LEU A 67 -5.877 0.153 -8.561 1.00 0.00 C ATOM 0 H LEU A 67 -2.792 -2.320 -6.070 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.461 -1.043 -5.862 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.952 -1.455 -8.018 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.764 -3.006 -7.957 1.00 0.00 H new ATOM 0 HG LEU A 67 -6.159 -1.807 -9.335 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -8.199 -1.219 -8.095 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -7.483 -2.745 -7.523 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -7.278 -1.255 -6.573 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -6.757 0.563 -9.057 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -5.743 0.642 -7.596 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -4.998 0.326 -9.181 1.00 0.00 H new ATOM 455 N VAL A 68 -4.878 -4.279 -5.727 1.00 0.00 N ATOM 456 CA VAL A 68 -5.369 -5.525 -5.164 1.00 0.00 C ATOM 457 C VAL A 68 -5.678 -5.323 -3.680 1.00 0.00 C ATOM 458 O VAL A 68 -6.659 -5.860 -3.167 1.00 0.00 O ATOM 459 CB VAL A 68 -4.361 -6.648 -5.418 1.00 0.00 C ATOM 460 CG1 VAL A 68 -3.017 -6.337 -4.758 1.00 0.00 C ATOM 461 CG2 VAL A 68 -4.908 -7.995 -4.940 1.00 0.00 C ATOM 0 H VAL A 68 -4.057 -4.376 -6.325 1.00 0.00 H new ATOM 0 HA VAL A 68 -6.297 -5.824 -5.651 1.00 0.00 H new ATOM 0 HB VAL A 68 -4.199 -6.715 -6.494 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -2.319 -7.151 -4.954 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -2.617 -5.409 -5.167 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -3.156 -6.229 -3.682 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -4.172 -8.776 -5.132 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -5.113 -7.946 -3.871 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -5.829 -8.225 -5.476 1.00 0.00 H new ATOM 471 N GLU A 69 -4.821 -4.548 -3.031 1.00 0.00 N ATOM 472 CA GLU A 69 -4.990 -4.268 -1.615 1.00 0.00 C ATOM 473 C GLU A 69 -5.839 -3.010 -1.420 1.00 0.00 C ATOM 474 O GLU A 69 -7.038 -3.101 -1.159 1.00 0.00 O ATOM 475 CB GLU A 69 -3.635 -4.128 -0.918 1.00 0.00 C ATOM 476 CG GLU A 69 -3.806 -3.637 0.521 1.00 0.00 C ATOM 477 CD GLU A 69 -2.462 -3.219 1.121 1.00 0.00 C ATOM 478 OE1 GLU A 69 -1.613 -4.120 1.293 1.00 0.00 O ATOM 479 OE2 GLU A 69 -2.314 -2.008 1.393 1.00 0.00 O ATOM 0 H GLU A 69 -4.008 -4.105 -3.459 1.00 0.00 H new ATOM 0 HA GLU A 69 -5.511 -5.109 -1.158 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -3.121 -5.089 -0.919 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -3.008 -3.430 -1.472 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -4.496 -2.793 0.542 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -4.250 -4.426 1.128 1.00 0.00 H new ATOM 486 N ARG A 70 -5.185 -1.866 -1.553 1.00 0.00 N ATOM 487 CA ARG A 70 -5.865 -0.592 -1.395 1.00 0.00 C ATOM 488 C ARG A 70 -6.636 -0.240 -2.668 1.00 0.00 C ATOM 489 O ARG A 70 -6.343 -0.766 -3.741 1.00 0.00 O ATOM 490 CB ARG A 70 -4.870 0.528 -1.083 1.00 0.00 C ATOM 491 CG ARG A 70 -3.866 0.089 -0.016 1.00 0.00 C ATOM 492 CD ARG A 70 -3.662 1.187 1.030 1.00 0.00 C ATOM 493 NE ARG A 70 -3.631 0.595 2.386 1.00 0.00 N ATOM 494 CZ ARG A 70 -3.528 1.309 3.515 1.00 0.00 C ATOM 495 NH1 ARG A 70 -3.445 2.645 3.458 1.00 0.00 N ATOM 496 NH2 ARG A 70 -3.507 0.687 4.702 1.00 0.00 N ATOM 0 H ARG A 70 -4.191 -1.795 -1.769 1.00 0.00 H new ATOM 0 HA ARG A 70 -6.560 -0.688 -0.561 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -4.339 0.811 -1.992 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -5.408 1.412 -0.739 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.221 -0.820 0.470 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -2.913 -0.152 -0.486 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -2.730 1.718 0.835 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.467 1.919 0.962 1.00 0.00 H new ATOM 0 HE ARG A 70 -3.692 -0.420 2.466 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -3.460 3.119 2.555 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -3.367 3.188 4.318 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -3.569 -0.330 4.746 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -3.429 1.231 5.561 1.00 0.00 H new ATOM 510 N GLY A 71 -7.607 0.647 -2.507 1.00 0.00 N ATOM 511 CA GLY A 71 -8.423 1.075 -3.631 1.00 0.00 C ATOM 512 C GLY A 71 -8.305 2.584 -3.851 1.00 0.00 C ATOM 513 O GLY A 71 -8.364 3.057 -4.985 1.00 0.00 O ATOM 0 H GLY A 71 -7.847 1.081 -1.616 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -8.112 0.547 -4.533 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -9.465 0.811 -3.450 1.00 0.00 H new ATOM 517 N HIS A 72 -8.140 3.299 -2.747 1.00 0.00 N ATOM 518 CA HIS A 72 -8.013 4.746 -2.805 1.00 0.00 C ATOM 519 C HIS A 72 -6.690 5.118 -3.478 1.00 0.00 C ATOM 520 O HIS A 72 -6.522 6.244 -3.944 1.00 0.00 O ATOM 521 CB HIS A 72 -8.163 5.360 -1.412 1.00 0.00 C ATOM 522 CG HIS A 72 -7.580 4.517 -0.303 1.00 0.00 C ATOM 523 ND1 HIS A 72 -8.263 4.247 0.870 1.00 0.00 N ATOM 524 CD2 HIS A 72 -6.375 3.888 -0.201 1.00 0.00 C ATOM 525 CE1 HIS A 72 -7.492 3.489 1.637 1.00 0.00 C ATOM 526 NE2 HIS A 72 -6.323 3.268 0.971 1.00 0.00 N ATOM 0 H HIS A 72 -8.091 2.904 -1.808 1.00 0.00 H new ATOM 0 HA HIS A 72 -8.818 5.162 -3.411 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -7.681 6.337 -1.403 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -9.222 5.525 -1.211 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -9.200 4.575 1.104 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.595 3.893 -0.948 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -7.745 3.113 2.617 1.00 0.00 H new ATOM 534 N LEU A 73 -5.785 4.151 -3.508 1.00 0.00 N ATOM 535 CA LEU A 73 -4.483 4.363 -4.116 1.00 0.00 C ATOM 536 C LEU A 73 -3.915 5.702 -3.641 1.00 0.00 C ATOM 537 O LEU A 73 -3.400 6.481 -4.442 1.00 0.00 O ATOM 538 CB LEU A 73 -4.576 4.240 -5.639 1.00 0.00 C ATOM 539 CG LEU A 73 -5.425 3.082 -6.167 1.00 0.00 C ATOM 540 CD1 LEU A 73 -6.056 3.436 -7.515 1.00 0.00 C ATOM 541 CD2 LEU A 73 -4.608 1.791 -6.238 1.00 0.00 C ATOM 0 H LEU A 73 -5.928 3.218 -3.121 1.00 0.00 H new ATOM 0 HA LEU A 73 -3.784 3.589 -3.799 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -4.981 5.171 -6.035 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -3.567 4.136 -6.038 1.00 0.00 H new ATOM 0 HG LEU A 73 -6.241 2.908 -5.465 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -6.654 2.596 -7.868 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -6.694 4.313 -7.399 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -5.270 3.652 -8.239 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -5.235 0.984 -6.616 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -3.759 1.934 -6.906 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -4.247 1.534 -5.242 1.00 0.00 H new ATOM 553 N ALA A 74 -4.028 5.929 -2.341 1.00 0.00 N ATOM 554 CA ALA A 74 -3.532 7.160 -1.749 1.00 0.00 C ATOM 555 C ALA A 74 -2.744 6.830 -0.481 1.00 0.00 C ATOM 556 O ALA A 74 -3.125 7.238 0.615 1.00 0.00 O ATOM 557 CB ALA A 74 -4.705 8.104 -1.478 1.00 0.00 C ATOM 0 H ALA A 74 -4.456 5.281 -1.680 1.00 0.00 H new ATOM 0 HA ALA A 74 -2.854 7.670 -2.434 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.334 9.028 -1.034 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -5.214 8.331 -2.415 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.405 7.627 -0.792 1.00 0.00 H new ATOM 563 N PRO A 75 -1.630 6.074 -0.676 1.00 0.00 N ATOM 564 CA PRO A 75 -0.785 5.684 0.439 1.00 0.00 C ATOM 565 C PRO A 75 0.060 6.864 0.926 1.00 0.00 C ATOM 566 O PRO A 75 0.386 6.952 2.108 1.00 0.00 O ATOM 567 CB PRO A 75 0.054 4.531 -0.087 1.00 0.00 C ATOM 568 CG PRO A 75 -0.019 4.620 -1.603 1.00 0.00 C ATOM 569 CD PRO A 75 -1.148 5.572 -1.960 1.00 0.00 C ATOM 0 HA PRO A 75 -1.359 5.376 1.313 1.00 0.00 H new ATOM 0 HB2 PRO A 75 1.085 4.608 0.260 1.00 0.00 H new ATOM 0 HB3 PRO A 75 -0.331 3.575 0.267 1.00 0.00 H new ATOM 0 HG2 PRO A 75 0.926 4.979 -2.010 1.00 0.00 H new ATOM 0 HG3 PRO A 75 -0.199 3.636 -2.035 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -0.795 6.384 -2.595 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -1.939 5.060 -2.507 1.00 0.00 H new ATOM 577 N TRP A 76 0.388 7.741 -0.011 1.00 0.00 N ATOM 578 CA TRP A 76 1.188 8.912 0.307 1.00 0.00 C ATOM 579 C TRP A 76 0.253 9.984 0.870 1.00 0.00 C ATOM 580 O TRP A 76 0.620 10.709 1.794 1.00 0.00 O ATOM 581 CB TRP A 76 1.975 9.388 -0.916 1.00 0.00 C ATOM 582 CG TRP A 76 1.098 9.908 -2.056 1.00 0.00 C ATOM 583 CD1 TRP A 76 0.638 11.153 -2.241 1.00 0.00 C ATOM 584 CD2 TRP A 76 0.591 9.143 -3.170 1.00 0.00 C ATOM 585 NE1 TRP A 76 -0.126 11.246 -3.387 1.00 0.00 N ATOM 586 CE2 TRP A 76 -0.155 9.984 -3.970 1.00 0.00 C ATOM 587 CE3 TRP A 76 0.757 7.784 -3.491 1.00 0.00 C ATOM 588 CZ2 TRP A 76 -0.793 9.561 -5.142 1.00 0.00 C ATOM 589 CZ3 TRP A 76 0.113 7.377 -4.665 1.00 0.00 C ATOM 590 CH2 TRP A 76 -0.642 8.212 -5.481 1.00 0.00 C ATOM 0 H TRP A 76 0.114 7.664 -0.991 1.00 0.00 H new ATOM 0 HA TRP A 76 1.938 8.673 1.061 1.00 0.00 H new ATOM 0 HB2 TRP A 76 2.661 10.178 -0.609 1.00 0.00 H new ATOM 0 HB3 TRP A 76 2.584 8.564 -1.287 1.00 0.00 H new ATOM 0 HD1 TRP A 76 0.840 11.980 -1.577 1.00 0.00 H new ATOM 0 HE1 TRP A 76 -0.585 12.086 -3.741 1.00 0.00 H new ATOM 0 HE3 TRP A 76 1.336 7.108 -2.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 -1.371 10.240 -5.752 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 0.209 6.342 -4.958 1.00 0.00 H new ATOM 0 HH2 TRP A 76 -1.110 7.821 -6.372 1.00 0.00 H new ATOM 601 N ASP A 77 -0.936 10.051 0.291 1.00 0.00 N ATOM 602 CA ASP A 77 -1.926 11.022 0.724 1.00 0.00 C ATOM 603 C ASP A 77 -3.165 10.286 1.238 1.00 0.00 C ATOM 604 O ASP A 77 -4.224 10.335 0.614 1.00 0.00 O ATOM 605 CB ASP A 77 -2.358 11.922 -0.435 1.00 0.00 C ATOM 606 CG ASP A 77 -2.847 13.313 -0.026 1.00 0.00 C ATOM 607 OD1 ASP A 77 -2.108 13.973 0.736 1.00 0.00 O ATOM 608 OD2 ASP A 77 -3.948 13.686 -0.486 1.00 0.00 O ATOM 0 H ASP A 77 -1.237 9.448 -0.475 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.479 11.633 1.508 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -1.518 12.036 -1.120 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -3.154 11.421 -0.987 1.00 0.00 H new ATOM 613 N VAL A 78 -2.992 9.622 2.371 1.00 0.00 N ATOM 614 CA VAL A 78 -4.083 8.877 2.976 1.00 0.00 C ATOM 615 C VAL A 78 -5.080 9.857 3.598 1.00 0.00 C ATOM 616 O VAL A 78 -6.255 9.531 3.765 1.00 0.00 O ATOM 617 CB VAL A 78 -3.531 7.866 3.983 1.00 0.00 C ATOM 618 CG1 VAL A 78 -2.574 6.884 3.305 1.00 0.00 C ATOM 619 CG2 VAL A 78 -2.851 8.575 5.156 1.00 0.00 C ATOM 0 H VAL A 78 -2.113 9.584 2.886 1.00 0.00 H new ATOM 0 HA VAL A 78 -4.619 8.303 2.220 1.00 0.00 H new ATOM 0 HB VAL A 78 -4.371 7.295 4.379 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -2.196 6.176 4.043 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -3.103 6.343 2.521 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -1.740 7.432 2.867 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -2.468 7.833 5.857 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -2.026 9.184 4.785 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -3.574 9.214 5.663 1.00 0.00 H new