USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=6 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 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -44:sc= 0.12 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -9.6! C(o=-9.6!,f=-8.6!) USER MOD Single : A 57 SER OG : rot -163:sc= 0.246 USER MOD Single : A 61 GLN : amide:sc=-0.00753 X(o=-0.0075,f=-0.082) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HE2:sc= -0.561 X(o=-0.56,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 38 -7.721 -9.437 6.227 1.00 0.00 N ATOM 9 CA SER A 38 -6.564 -9.017 6.999 1.00 0.00 C ATOM 10 C SER A 38 -5.279 -9.343 6.236 1.00 0.00 C ATOM 11 O SER A 38 -4.359 -8.528 6.183 1.00 0.00 O ATOM 12 CB SER A 38 -6.548 -9.684 8.376 1.00 0.00 C ATOM 13 OG SER A 38 -7.161 -8.870 9.372 1.00 0.00 O ATOM 0 HA SER A 38 -6.626 -7.939 7.149 1.00 0.00 H new ATOM 0 HB2 SER A 38 -7.066 -10.641 8.321 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.518 -9.895 8.664 1.00 0.00 H new ATOM 0 HG SER A 38 -7.132 -9.332 10.236 1.00 0.00 H new ATOM 19 N ILE A 39 -5.256 -10.538 5.664 1.00 0.00 N ATOM 20 CA ILE A 39 -4.099 -10.983 4.906 1.00 0.00 C ATOM 21 C ILE A 39 -3.975 -10.143 3.633 1.00 0.00 C ATOM 22 O ILE A 39 -2.879 -9.979 3.098 1.00 0.00 O ATOM 23 CB ILE A 39 -4.176 -12.488 4.644 1.00 0.00 C ATOM 24 CG1 ILE A 39 -4.356 -13.264 5.951 1.00 0.00 C ATOM 25 CG2 ILE A 39 -2.957 -12.971 3.854 1.00 0.00 C ATOM 26 CD1 ILE A 39 -4.944 -14.652 5.688 1.00 0.00 C ATOM 0 H ILE A 39 -6.020 -11.212 5.710 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.186 -10.829 5.481 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.055 -12.683 4.030 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.395 -13.362 6.455 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -5.012 -12.708 6.621 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.037 -14.044 3.682 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.915 -12.452 2.897 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.050 -12.761 4.421 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.062 -15.182 6.633 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.916 -14.550 5.206 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.274 -15.214 5.038 1.00 0.00 H new ATOM 38 N ASP A 40 -5.113 -9.633 3.186 1.00 0.00 N ATOM 39 CA ASP A 40 -5.145 -8.814 1.986 1.00 0.00 C ATOM 40 C ASP A 40 -4.490 -7.462 2.278 1.00 0.00 C ATOM 41 O ASP A 40 -3.703 -6.963 1.476 1.00 0.00 O ATOM 42 CB ASP A 40 -6.584 -8.554 1.535 1.00 0.00 C ATOM 43 CG ASP A 40 -7.078 -9.452 0.400 1.00 0.00 C ATOM 44 OD1 ASP A 40 -6.881 -9.051 -0.768 1.00 0.00 O ATOM 45 OD2 ASP A 40 -7.641 -10.520 0.725 1.00 0.00 O ATOM 0 H ASP A 40 -6.019 -9.771 3.633 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.611 -9.347 1.200 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.246 -8.680 2.392 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.667 -7.514 1.218 1.00 0.00 H new ATOM 50 N ARG A 41 -4.839 -6.908 3.430 1.00 0.00 N ATOM 51 CA ARG A 41 -4.295 -5.624 3.838 1.00 0.00 C ATOM 52 C ARG A 41 -3.063 -5.827 4.723 1.00 0.00 C ATOM 53 O ARG A 41 -2.675 -4.928 5.468 1.00 0.00 O ATOM 54 CB ARG A 41 -5.335 -4.803 4.604 1.00 0.00 C ATOM 55 CG ARG A 41 -5.655 -5.446 5.954 1.00 0.00 C ATOM 56 CD ARG A 41 -5.878 -4.381 7.030 1.00 0.00 C ATOM 57 NE ARG A 41 -7.224 -4.536 7.625 1.00 0.00 N ATOM 58 CZ ARG A 41 -7.847 -3.584 8.333 1.00 0.00 C ATOM 59 NH1 ARG A 41 -7.248 -2.403 8.539 1.00 0.00 N ATOM 60 NH2 ARG A 41 -9.068 -3.813 8.835 1.00 0.00 N ATOM 0 H ARG A 41 -5.492 -7.325 4.094 1.00 0.00 H new ATOM 0 HA ARG A 41 -4.013 -5.081 2.936 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.962 -3.791 4.759 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -6.246 -4.720 4.012 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.546 -6.068 5.863 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.837 -6.102 6.251 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.117 -4.470 7.805 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.776 -3.387 6.596 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.708 -5.423 7.488 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -6.318 -2.229 8.157 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.722 -1.678 9.078 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -9.523 -4.712 8.678 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -9.542 -3.088 9.374 1.00 0.00 H new ATOM 74 N LEU A 42 -2.483 -7.013 4.612 1.00 0.00 N ATOM 75 CA LEU A 42 -1.304 -7.345 5.393 1.00 0.00 C ATOM 76 C LEU A 42 -0.066 -6.749 4.719 1.00 0.00 C ATOM 77 O LEU A 42 0.822 -6.229 5.392 1.00 0.00 O ATOM 78 CB LEU A 42 -1.216 -8.856 5.615 1.00 0.00 C ATOM 79 CG LEU A 42 0.145 -9.390 6.066 1.00 0.00 C ATOM 80 CD1 LEU A 42 0.642 -8.646 7.307 1.00 0.00 C ATOM 81 CD2 LEU A 42 0.095 -10.903 6.287 1.00 0.00 C ATOM 0 H LEU A 42 -2.808 -7.756 3.993 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.369 -6.904 6.387 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.960 -9.137 6.361 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.491 -9.356 4.686 1.00 0.00 H new ATOM 0 HG LEU A 42 0.865 -9.205 5.269 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.611 -9.045 7.607 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.741 -7.585 7.080 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.072 -8.778 8.120 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.075 -11.257 6.607 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.643 -11.134 7.055 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.183 -11.398 5.356 1.00 0.00 H new ATOM 93 N ILE A 43 -0.048 -6.846 3.397 1.00 0.00 N ATOM 94 CA ILE A 43 1.066 -6.323 2.624 1.00 0.00 C ATOM 95 C ILE A 43 1.324 -4.870 3.028 1.00 0.00 C ATOM 96 O ILE A 43 2.424 -4.354 2.835 1.00 0.00 O ATOM 97 CB ILE A 43 0.813 -6.510 1.127 1.00 0.00 C ATOM 98 CG1 ILE A 43 0.282 -7.914 0.831 1.00 0.00 C ATOM 99 CG2 ILE A 43 2.069 -6.190 0.315 1.00 0.00 C ATOM 100 CD1 ILE A 43 -1.109 -7.853 0.199 1.00 0.00 C ATOM 0 H ILE A 43 -0.787 -7.279 2.842 1.00 0.00 H new ATOM 0 HA ILE A 43 1.977 -6.881 2.842 1.00 0.00 H new ATOM 0 HB ILE A 43 0.042 -5.803 0.820 1.00 0.00 H new ATOM 0 HG12 ILE A 43 0.968 -8.432 0.160 1.00 0.00 H new ATOM 0 HG13 ILE A 43 0.241 -8.493 1.754 1.00 0.00 H new ATOM 0 HG21 ILE A 43 1.862 -6.331 -0.746 1.00 0.00 H new ATOM 0 HG22 ILE A 43 2.364 -5.156 0.493 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.878 -6.855 0.618 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -1.462 -8.865 -0.001 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -1.798 -7.356 0.883 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -1.060 -7.294 -0.736 1.00 0.00 H new ATOM 112 N ASP A 44 0.291 -4.251 3.581 1.00 0.00 N ATOM 113 CA ASP A 44 0.392 -2.867 4.013 1.00 0.00 C ATOM 114 C ASP A 44 1.581 -2.720 4.965 1.00 0.00 C ATOM 115 O ASP A 44 2.422 -1.842 4.781 1.00 0.00 O ATOM 116 CB ASP A 44 -0.869 -2.431 4.761 1.00 0.00 C ATOM 117 CG ASP A 44 -0.674 -1.264 5.732 1.00 0.00 C ATOM 118 OD1 ASP A 44 -0.689 -0.113 5.246 1.00 0.00 O ATOM 119 OD2 ASP A 44 -0.513 -1.551 6.938 1.00 0.00 O ATOM 0 H ASP A 44 -0.620 -4.682 3.740 1.00 0.00 H new ATOM 0 HA ASP A 44 0.519 -2.245 3.127 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -1.629 -2.153 4.031 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -1.258 -3.285 5.316 1.00 0.00 H new ATOM 124 N ARG A 45 1.613 -3.594 5.960 1.00 0.00 N ATOM 125 CA ARG A 45 2.685 -3.572 6.941 1.00 0.00 C ATOM 126 C ARG A 45 3.943 -4.226 6.366 1.00 0.00 C ATOM 127 O ARG A 45 4.949 -4.363 7.061 1.00 0.00 O ATOM 128 CB ARG A 45 2.276 -4.305 8.220 1.00 0.00 C ATOM 129 CG ARG A 45 1.141 -3.570 8.935 1.00 0.00 C ATOM 130 CD ARG A 45 -0.219 -4.159 8.554 1.00 0.00 C ATOM 131 NE ARG A 45 -0.890 -4.703 9.757 1.00 0.00 N ATOM 132 CZ ARG A 45 -2.014 -5.431 9.726 1.00 0.00 C ATOM 133 NH1 ARG A 45 -2.600 -5.708 8.553 1.00 0.00 N ATOM 134 NH2 ARG A 45 -2.551 -5.883 10.867 1.00 0.00 N ATOM 0 H ARG A 45 0.914 -4.322 6.108 1.00 0.00 H new ATOM 0 HA ARG A 45 2.892 -2.530 7.184 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.960 -5.320 7.977 1.00 0.00 H new ATOM 0 HB3 ARG A 45 3.135 -4.389 8.885 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.282 -3.638 10.014 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.168 -2.512 8.676 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.842 -3.391 8.096 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.088 -4.947 7.813 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.470 -4.511 10.666 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.190 -5.365 7.684 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.456 -6.262 8.529 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.104 -5.673 11.759 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.407 -6.437 10.843 1.00 0.00 H new ATOM 148 N ILE A 46 3.846 -4.614 5.103 1.00 0.00 N ATOM 149 CA ILE A 46 4.963 -5.250 4.427 1.00 0.00 C ATOM 150 C ILE A 46 5.514 -4.303 3.359 1.00 0.00 C ATOM 151 O ILE A 46 6.661 -4.440 2.935 1.00 0.00 O ATOM 152 CB ILE A 46 4.551 -6.618 3.882 1.00 0.00 C ATOM 153 CG1 ILE A 46 3.719 -7.390 4.908 1.00 0.00 C ATOM 154 CG2 ILE A 46 5.772 -7.415 3.418 1.00 0.00 C ATOM 155 CD1 ILE A 46 4.604 -7.943 6.027 1.00 0.00 C ATOM 0 H ILE A 46 3.010 -4.500 4.530 1.00 0.00 H new ATOM 0 HA ILE A 46 5.773 -5.444 5.130 1.00 0.00 H new ATOM 0 HB ILE A 46 3.919 -6.460 3.008 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.958 -6.735 5.332 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.196 -8.209 4.415 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.450 -8.384 3.035 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.287 -6.866 2.630 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.450 -7.564 4.258 1.00 0.00 H new ATOM 0 HD11 ILE A 46 3.988 -8.487 6.743 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.348 -8.617 5.603 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.107 -7.119 6.534 1.00 0.00 H new ATOM 167 N THR A 47 4.672 -3.363 2.955 1.00 0.00 N ATOM 168 CA THR A 47 5.060 -2.394 1.945 1.00 0.00 C ATOM 169 C THR A 47 5.039 -0.979 2.527 1.00 0.00 C ATOM 170 O THR A 47 5.424 -0.023 1.858 1.00 0.00 O ATOM 171 CB THR A 47 4.133 -2.569 0.741 1.00 0.00 C ATOM 172 OG1 THR A 47 4.833 -1.943 -0.331 1.00 0.00 O ATOM 173 CG2 THR A 47 2.844 -1.755 0.870 1.00 0.00 C ATOM 0 H THR A 47 3.722 -3.252 3.309 1.00 0.00 H new ATOM 0 HA THR A 47 6.085 -2.559 1.612 1.00 0.00 H new ATOM 0 HB THR A 47 3.885 -3.624 0.625 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.205 -1.090 -0.025 1.00 0.00 H new ATOM 0 HG21 THR A 47 2.223 -1.916 -0.011 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.301 -2.072 1.760 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.089 -0.696 0.953 1.00 0.00 H new ATOM 181 N GLU A 48 4.584 -0.892 3.769 1.00 0.00 N ATOM 182 CA GLU A 48 4.508 0.390 4.449 1.00 0.00 C ATOM 183 C GLU A 48 5.760 1.220 4.160 1.00 0.00 C ATOM 184 O GLU A 48 5.684 2.441 4.033 1.00 0.00 O ATOM 185 CB GLU A 48 4.311 0.201 5.955 1.00 0.00 C ATOM 186 CG GLU A 48 5.602 -0.281 6.620 1.00 0.00 C ATOM 187 CD GLU A 48 5.471 -0.269 8.144 1.00 0.00 C ATOM 188 OE1 GLU A 48 5.073 0.793 8.671 1.00 0.00 O ATOM 189 OE2 GLU A 48 5.770 -1.322 8.748 1.00 0.00 O ATOM 0 H GLU A 48 4.265 -1.688 4.321 1.00 0.00 H new ATOM 0 HA GLU A 48 3.642 0.931 4.067 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.995 1.142 6.405 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.514 -0.521 6.133 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.836 -1.290 6.279 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.432 0.358 6.318 1.00 0.00 H new ATOM 196 N ARG A 49 6.883 0.524 4.064 1.00 0.00 N ATOM 197 CA ARG A 49 8.150 1.182 3.792 1.00 0.00 C ATOM 198 C ARG A 49 8.005 2.147 2.613 1.00 0.00 C ATOM 199 O ARG A 49 8.782 3.090 2.479 1.00 0.00 O ATOM 200 CB ARG A 49 9.244 0.160 3.474 1.00 0.00 C ATOM 201 CG ARG A 49 8.904 -0.632 2.210 1.00 0.00 C ATOM 202 CD ARG A 49 9.954 -0.404 1.121 1.00 0.00 C ATOM 203 NE ARG A 49 11.087 -1.338 1.307 1.00 0.00 N ATOM 204 CZ ARG A 49 12.283 -1.194 0.720 1.00 0.00 C ATOM 205 NH1 ARG A 49 12.510 -0.153 -0.092 1.00 0.00 N ATOM 206 NH2 ARG A 49 13.252 -2.091 0.947 1.00 0.00 N ATOM 0 H ARG A 49 6.942 -0.489 4.170 1.00 0.00 H new ATOM 0 HA ARG A 49 8.435 1.736 4.686 1.00 0.00 H new ATOM 0 HB2 ARG A 49 10.197 0.672 3.341 1.00 0.00 H new ATOM 0 HB3 ARG A 49 9.363 -0.524 4.315 1.00 0.00 H new ATOM 0 HG2 ARG A 49 8.845 -1.694 2.447 1.00 0.00 H new ATOM 0 HG3 ARG A 49 7.923 -0.333 1.842 1.00 0.00 H new ATOM 0 HD2 ARG A 49 9.508 -0.552 0.138 1.00 0.00 H new ATOM 0 HD3 ARG A 49 10.311 0.625 1.158 1.00 0.00 H new ATOM 0 HE ARG A 49 10.949 -2.141 1.920 1.00 0.00 H new ATOM 0 HH11 ARG A 49 11.772 0.530 -0.264 1.00 0.00 H new ATOM 0 HH12 ARG A 49 13.420 -0.044 -0.539 1.00 0.00 H new ATOM 0 HH21 ARG A 49 13.079 -2.883 1.566 1.00 0.00 H new ATOM 0 HH22 ARG A 49 14.163 -1.982 0.501 1.00 0.00 H new ATOM 220 N ALA A 50 7.004 1.876 1.788 1.00 0.00 N ATOM 221 CA ALA A 50 6.747 2.709 0.625 1.00 0.00 C ATOM 222 C ALA A 50 6.257 4.083 1.085 1.00 0.00 C ATOM 223 O ALA A 50 6.874 5.101 0.776 1.00 0.00 O ATOM 224 CB ALA A 50 5.742 2.009 -0.292 1.00 0.00 C ATOM 0 H ALA A 50 6.362 1.092 1.902 1.00 0.00 H new ATOM 0 HA ALA A 50 7.662 2.860 0.052 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.549 2.633 -1.164 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.150 1.051 -0.615 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.810 1.843 0.249 1.00 0.00 H new ATOM 230 N GLU A 51 5.153 4.068 1.818 1.00 0.00 N ATOM 231 CA GLU A 51 4.573 5.301 2.323 1.00 0.00 C ATOM 232 C GLU A 51 5.394 5.828 3.502 1.00 0.00 C ATOM 233 O GLU A 51 5.436 7.034 3.744 1.00 0.00 O ATOM 234 CB GLU A 51 3.110 5.096 2.721 1.00 0.00 C ATOM 235 CG GLU A 51 2.986 4.056 3.837 1.00 0.00 C ATOM 236 CD GLU A 51 2.124 4.584 4.985 1.00 0.00 C ATOM 237 OE1 GLU A 51 2.699 5.268 5.859 1.00 0.00 O ATOM 238 OE2 GLU A 51 0.908 4.292 4.963 1.00 0.00 O ATOM 0 H GLU A 51 4.645 3.221 2.074 1.00 0.00 H new ATOM 0 HA GLU A 51 4.597 6.045 1.527 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.683 6.043 3.052 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.535 4.774 1.853 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.547 3.141 3.439 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.977 3.798 4.210 1.00 0.00 H new ATOM 245 N ASP A 52 6.025 4.900 4.205 1.00 0.00 N ATOM 246 CA ASP A 52 6.842 5.256 5.353 1.00 0.00 C ATOM 247 C ASP A 52 7.630 6.528 5.037 1.00 0.00 C ATOM 248 O ASP A 52 7.936 7.312 5.934 1.00 0.00 O ATOM 249 CB ASP A 52 7.844 4.148 5.681 1.00 0.00 C ATOM 250 CG ASP A 52 8.884 4.510 6.743 1.00 0.00 C ATOM 251 OD1 ASP A 52 9.878 5.167 6.363 1.00 0.00 O ATOM 252 OD2 ASP A 52 8.662 4.122 7.910 1.00 0.00 O ATOM 0 H ASP A 52 5.987 3.901 4.002 1.00 0.00 H new ATOM 0 HA ASP A 52 6.179 5.406 6.205 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.294 3.269 6.018 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.364 3.867 4.765 1.00 0.00 H new ATOM 257 N SER A 53 7.937 6.694 3.759 1.00 0.00 N ATOM 258 CA SER A 53 8.685 7.858 3.313 1.00 0.00 C ATOM 259 C SER A 53 7.739 8.868 2.661 1.00 0.00 C ATOM 260 O SER A 53 7.553 9.970 3.174 1.00 0.00 O ATOM 261 CB SER A 53 9.793 7.460 2.336 1.00 0.00 C ATOM 262 OG SER A 53 10.301 8.582 1.620 1.00 0.00 O ATOM 0 H SER A 53 7.681 6.042 3.018 1.00 0.00 H new ATOM 0 HA SER A 53 9.154 8.318 4.183 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.605 6.982 2.884 1.00 0.00 H new ATOM 0 HB3 SER A 53 9.407 6.724 1.631 1.00 0.00 H new ATOM 0 HG SER A 53 11.007 8.287 1.008 1.00 0.00 H new ATOM 268 N GLY A 54 7.168 8.457 1.538 1.00 0.00 N ATOM 269 CA GLY A 54 6.246 9.312 0.810 1.00 0.00 C ATOM 270 C GLY A 54 5.915 8.720 -0.561 1.00 0.00 C ATOM 271 O GLY A 54 5.797 9.450 -1.544 1.00 0.00 O ATOM 0 H GLY A 54 7.326 7.543 1.114 1.00 0.00 H new ATOM 0 HA2 GLY A 54 5.329 9.438 1.386 1.00 0.00 H new ATOM 0 HA3 GLY A 54 6.684 10.303 0.686 1.00 0.00 H new ATOM 275 N ASN A 55 5.775 7.403 -0.583 1.00 0.00 N ATOM 276 CA ASN A 55 5.459 6.704 -1.817 1.00 0.00 C ATOM 277 C ASN A 55 6.725 6.585 -2.668 1.00 0.00 C ATOM 278 O ASN A 55 7.105 5.486 -3.072 1.00 0.00 O ATOM 279 CB ASN A 55 4.413 7.468 -2.631 1.00 0.00 C ATOM 280 CG ASN A 55 3.709 6.543 -3.625 1.00 0.00 C ATOM 281 OD1 ASN A 55 3.566 5.351 -3.410 1.00 0.00 O ATOM 282 ND2 ASN A 55 3.279 7.157 -4.724 1.00 0.00 N ATOM 0 H ASN A 55 5.875 6.801 0.234 1.00 0.00 H new ATOM 0 HA ASN A 55 5.066 5.721 -1.557 1.00 0.00 H new ATOM 0 HB2 ASN A 55 3.678 7.913 -1.960 1.00 0.00 H new ATOM 0 HB3 ASN A 55 4.892 8.287 -3.167 1.00 0.00 H new ATOM 0 HD21 ASN A 55 2.797 6.626 -5.449 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.431 8.159 -4.841 1.00 0.00 H new ATOM 289 N GLU A 56 7.344 7.730 -2.916 1.00 0.00 N ATOM 290 CA GLU A 56 8.559 7.768 -3.711 1.00 0.00 C ATOM 291 C GLU A 56 9.701 7.071 -2.969 1.00 0.00 C ATOM 292 O GLU A 56 10.649 7.722 -2.531 1.00 0.00 O ATOM 293 CB GLU A 56 8.935 9.207 -4.070 1.00 0.00 C ATOM 294 CG GLU A 56 7.814 9.885 -4.860 1.00 0.00 C ATOM 295 CD GLU A 56 8.018 11.401 -4.910 1.00 0.00 C ATOM 296 OE1 GLU A 56 8.049 12.006 -3.817 1.00 0.00 O ATOM 297 OE2 GLU A 56 8.139 11.920 -6.041 1.00 0.00 O ATOM 0 H GLU A 56 7.026 8.639 -2.580 1.00 0.00 H new ATOM 0 HA GLU A 56 8.377 7.232 -4.643 1.00 0.00 H new ATOM 0 HB2 GLU A 56 9.137 9.772 -3.160 1.00 0.00 H new ATOM 0 HB3 GLU A 56 9.853 9.211 -4.658 1.00 0.00 H new ATOM 0 HG2 GLU A 56 7.785 9.485 -5.873 1.00 0.00 H new ATOM 0 HG3 GLU A 56 6.852 9.659 -4.400 1.00 0.00 H new ATOM 304 N SER A 57 9.574 5.758 -2.850 1.00 0.00 N ATOM 305 CA SER A 57 10.584 4.967 -2.168 1.00 0.00 C ATOM 306 C SER A 57 10.490 3.505 -2.610 1.00 0.00 C ATOM 307 O SER A 57 11.508 2.863 -2.864 1.00 0.00 O ATOM 308 CB SER A 57 10.433 5.072 -0.649 1.00 0.00 C ATOM 309 OG SER A 57 9.926 3.869 -0.078 1.00 0.00 O ATOM 0 H SER A 57 8.787 5.222 -3.215 1.00 0.00 H new ATOM 0 HA SER A 57 11.565 5.360 -2.437 1.00 0.00 H new ATOM 0 HB2 SER A 57 11.400 5.305 -0.204 1.00 0.00 H new ATOM 0 HB3 SER A 57 9.764 5.898 -0.408 1.00 0.00 H new ATOM 0 HG SER A 57 9.599 4.049 0.828 1.00 0.00 H new ATOM 315 N GLU A 58 9.259 3.022 -2.689 1.00 0.00 N ATOM 316 CA GLU A 58 9.019 1.648 -3.097 1.00 0.00 C ATOM 317 C GLU A 58 7.769 1.565 -3.975 1.00 0.00 C ATOM 318 O GLU A 58 7.163 0.502 -4.100 1.00 0.00 O ATOM 319 CB GLU A 58 8.895 0.729 -1.880 1.00 0.00 C ATOM 320 CG GLU A 58 8.944 -0.742 -2.296 1.00 0.00 C ATOM 321 CD GLU A 58 10.307 -1.358 -1.974 1.00 0.00 C ATOM 322 OE1 GLU A 58 11.318 -0.724 -2.347 1.00 0.00 O ATOM 323 OE2 GLU A 58 10.307 -2.448 -1.363 1.00 0.00 O ATOM 0 H GLU A 58 8.417 3.557 -2.477 1.00 0.00 H new ATOM 0 HA GLU A 58 9.874 1.309 -3.683 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.702 0.939 -1.178 1.00 0.00 H new ATOM 0 HB3 GLU A 58 7.959 0.933 -1.360 1.00 0.00 H new ATOM 0 HG2 GLU A 58 8.160 -1.296 -1.780 1.00 0.00 H new ATOM 0 HG3 GLU A 58 8.745 -0.828 -3.364 1.00 0.00 H new ATOM 330 N GLY A 59 7.421 2.701 -4.562 1.00 0.00 N ATOM 331 CA GLY A 59 6.254 2.771 -5.425 1.00 0.00 C ATOM 332 C GLY A 59 6.475 1.970 -6.710 1.00 0.00 C ATOM 333 O GLY A 59 6.444 2.527 -7.806 1.00 0.00 O ATOM 0 H GLY A 59 7.927 3.580 -4.457 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.382 2.385 -4.897 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.042 3.811 -5.672 1.00 0.00 H new ATOM 337 N ASP A 60 6.692 0.675 -6.533 1.00 0.00 N ATOM 338 CA ASP A 60 6.918 -0.208 -7.664 1.00 0.00 C ATOM 339 C ASP A 60 6.074 -1.473 -7.495 1.00 0.00 C ATOM 340 O ASP A 60 5.405 -1.907 -8.431 1.00 0.00 O ATOM 341 CB ASP A 60 8.387 -0.628 -7.751 1.00 0.00 C ATOM 342 CG ASP A 60 9.333 0.440 -8.303 1.00 0.00 C ATOM 343 OD1 ASP A 60 9.018 0.970 -9.390 1.00 0.00 O ATOM 344 OD2 ASP A 60 10.350 0.702 -7.626 1.00 0.00 O ATOM 0 H ASP A 60 6.716 0.216 -5.622 1.00 0.00 H new ATOM 0 HA ASP A 60 6.643 0.330 -8.571 1.00 0.00 H new ATOM 0 HB2 ASP A 60 8.727 -0.914 -6.756 1.00 0.00 H new ATOM 0 HB3 ASP A 60 8.459 -1.516 -8.380 1.00 0.00 H new ATOM 349 N GLN A 61 6.133 -2.029 -6.293 1.00 0.00 N ATOM 350 CA GLN A 61 5.383 -3.235 -5.989 1.00 0.00 C ATOM 351 C GLN A 61 3.880 -2.952 -6.037 1.00 0.00 C ATOM 352 O GLN A 61 3.115 -3.731 -6.604 1.00 0.00 O ATOM 353 CB GLN A 61 5.790 -3.806 -4.629 1.00 0.00 C ATOM 354 CG GLN A 61 4.929 -5.016 -4.262 1.00 0.00 C ATOM 355 CD GLN A 61 5.771 -6.293 -4.213 1.00 0.00 C ATOM 356 OE1 GLN A 61 6.777 -6.378 -3.529 1.00 0.00 O ATOM 357 NE2 GLN A 61 5.304 -7.278 -4.975 1.00 0.00 N ATOM 0 H GLN A 61 6.689 -1.666 -5.519 1.00 0.00 H new ATOM 0 HA GLN A 61 5.616 -3.984 -6.745 1.00 0.00 H new ATOM 0 HB2 GLN A 61 6.840 -4.096 -4.652 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.689 -3.037 -3.863 1.00 0.00 H new ATOM 0 HG2 GLN A 61 4.456 -4.850 -3.294 1.00 0.00 H new ATOM 0 HG3 GLN A 61 4.128 -5.132 -4.992 1.00 0.00 H new ATOM 0 HE21 GLN A 61 4.455 -7.140 -5.523 1.00 0.00 H new ATOM 0 HE22 GLN A 61 5.795 -8.171 -5.011 1.00 0.00 H new ATOM 366 N GLU A 62 3.501 -1.834 -5.435 1.00 0.00 N ATOM 367 CA GLU A 62 2.104 -1.438 -5.402 1.00 0.00 C ATOM 368 C GLU A 62 1.594 -1.170 -6.820 1.00 0.00 C ATOM 369 O GLU A 62 2.029 -1.817 -7.772 1.00 0.00 O ATOM 370 CB GLU A 62 1.902 -0.214 -4.507 1.00 0.00 C ATOM 371 CG GLU A 62 2.486 1.043 -5.155 1.00 0.00 C ATOM 372 CD GLU A 62 3.170 1.930 -4.114 1.00 0.00 C ATOM 373 OE1 GLU A 62 4.066 1.402 -3.419 1.00 0.00 O ATOM 374 OE2 GLU A 62 2.783 3.116 -4.035 1.00 0.00 O ATOM 0 H GLU A 62 4.138 -1.190 -4.966 1.00 0.00 H new ATOM 0 HA GLU A 62 1.525 -2.258 -4.977 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.838 -0.069 -4.318 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.377 -0.383 -3.541 1.00 0.00 H new ATOM 0 HG2 GLU A 62 3.204 0.759 -5.924 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.693 1.603 -5.650 1.00 0.00 H new ATOM 381 N GLU A 63 0.680 -0.217 -6.916 1.00 0.00 N ATOM 382 CA GLU A 63 0.107 0.144 -8.201 1.00 0.00 C ATOM 383 C GLU A 63 -0.783 -0.987 -8.722 1.00 0.00 C ATOM 384 O GLU A 63 -1.974 -0.788 -8.952 1.00 0.00 O ATOM 385 CB GLU A 63 1.202 0.491 -9.212 1.00 0.00 C ATOM 386 CG GLU A 63 0.636 1.312 -10.373 1.00 0.00 C ATOM 387 CD GLU A 63 1.761 1.928 -11.207 1.00 0.00 C ATOM 388 OE1 GLU A 63 2.366 2.904 -10.712 1.00 0.00 O ATOM 389 OE2 GLU A 63 1.990 1.410 -12.321 1.00 0.00 O ATOM 0 H GLU A 63 0.322 0.317 -6.124 1.00 0.00 H new ATOM 0 HA GLU A 63 -0.510 1.032 -8.065 1.00 0.00 H new ATOM 0 HB2 GLU A 63 1.994 1.053 -8.717 1.00 0.00 H new ATOM 0 HB3 GLU A 63 1.652 -0.425 -9.595 1.00 0.00 H new ATOM 0 HG2 GLU A 63 0.016 0.676 -11.005 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -0.008 2.101 -9.985 1.00 0.00 H new ATOM 396 N LEU A 64 -0.169 -2.148 -8.893 1.00 0.00 N ATOM 397 CA LEU A 64 -0.889 -3.311 -9.382 1.00 0.00 C ATOM 398 C LEU A 64 -1.269 -4.205 -8.200 1.00 0.00 C ATOM 399 O LEU A 64 -2.050 -5.143 -8.353 1.00 0.00 O ATOM 400 CB LEU A 64 -0.077 -4.030 -10.461 1.00 0.00 C ATOM 401 CG LEU A 64 1.287 -4.568 -10.027 1.00 0.00 C ATOM 402 CD1 LEU A 64 1.174 -6.010 -9.528 1.00 0.00 C ATOM 403 CD2 LEU A 64 2.315 -4.430 -11.152 1.00 0.00 C ATOM 0 H LEU A 64 0.820 -2.308 -8.701 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.818 -3.008 -9.864 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.670 -4.863 -10.839 1.00 0.00 H new ATOM 0 HB3 LEU A 64 0.074 -3.342 -11.293 1.00 0.00 H new ATOM 0 HG LEU A 64 1.642 -3.965 -9.191 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.158 -6.369 -9.226 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.496 -6.048 -8.675 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.787 -6.642 -10.327 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.276 -4.820 -10.817 1.00 0.00 H new ATOM 0 HD22 LEU A 64 1.979 -4.993 -12.023 1.00 0.00 H new ATOM 0 HD23 LEU A 64 2.423 -3.379 -11.419 1.00 0.00 H new ATOM 415 N SER A 65 -0.698 -3.883 -7.049 1.00 0.00 N ATOM 416 CA SER A 65 -0.967 -4.646 -5.841 1.00 0.00 C ATOM 417 C SER A 65 -1.841 -3.828 -4.889 1.00 0.00 C ATOM 418 O SER A 65 -2.493 -4.384 -4.007 1.00 0.00 O ATOM 419 CB SER A 65 0.334 -5.056 -5.148 1.00 0.00 C ATOM 420 OG SER A 65 0.755 -6.362 -5.532 1.00 0.00 O ATOM 0 H SER A 65 -0.050 -3.105 -6.927 1.00 0.00 H new ATOM 0 HA SER A 65 -1.500 -5.555 -6.122 1.00 0.00 H new ATOM 0 HB2 SER A 65 1.116 -4.337 -5.391 1.00 0.00 H new ATOM 0 HB3 SER A 65 0.195 -5.023 -4.067 1.00 0.00 H new ATOM 0 HG SER A 65 1.590 -6.586 -5.070 1.00 0.00 H new ATOM 426 N ALA A 66 -1.825 -2.520 -5.099 1.00 0.00 N ATOM 427 CA ALA A 66 -2.608 -1.619 -4.270 1.00 0.00 C ATOM 428 C ALA A 66 -4.044 -1.568 -4.796 1.00 0.00 C ATOM 429 O ALA A 66 -4.935 -1.044 -4.129 1.00 0.00 O ATOM 430 CB ALA A 66 -1.946 -0.240 -4.248 1.00 0.00 C ATOM 0 H ALA A 66 -1.282 -2.062 -5.831 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.646 -1.979 -3.242 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -2.533 0.436 -3.626 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -0.939 -0.326 -3.839 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -1.893 0.154 -5.263 1.00 0.00 H new ATOM 436 N LEU A 67 -4.224 -2.120 -5.987 1.00 0.00 N ATOM 437 CA LEU A 67 -5.537 -2.144 -6.610 1.00 0.00 C ATOM 438 C LEU A 67 -6.321 -3.351 -6.092 1.00 0.00 C ATOM 439 O LEU A 67 -7.485 -3.225 -5.716 1.00 0.00 O ATOM 440 CB LEU A 67 -5.408 -2.102 -8.134 1.00 0.00 C ATOM 441 CG LEU A 67 -6.372 -1.164 -8.863 1.00 0.00 C ATOM 442 CD1 LEU A 67 -7.796 -1.314 -8.325 1.00 0.00 C ATOM 443 CD2 LEU A 67 -5.883 0.284 -8.796 1.00 0.00 C ATOM 0 H LEU A 67 -3.483 -2.554 -6.537 1.00 0.00 H new ATOM 0 HA LEU A 67 -6.104 -1.254 -6.337 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -4.388 -1.809 -8.385 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -5.554 -3.111 -8.519 1.00 0.00 H new ATOM 0 HG LEU A 67 -6.395 -1.448 -9.915 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -8.461 -0.636 -8.861 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -8.133 -2.341 -8.468 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -7.811 -1.072 -7.262 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -6.586 0.930 -9.322 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -5.812 0.596 -7.754 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -4.902 0.359 -9.264 1.00 0.00 H new ATOM 455 N VAL A 68 -5.650 -4.494 -6.089 1.00 0.00 N ATOM 456 CA VAL A 68 -6.269 -5.724 -5.623 1.00 0.00 C ATOM 457 C VAL A 68 -6.589 -5.596 -4.132 1.00 0.00 C ATOM 458 O VAL A 68 -7.628 -6.068 -3.674 1.00 0.00 O ATOM 459 CB VAL A 68 -5.366 -6.917 -5.941 1.00 0.00 C ATOM 460 CG1 VAL A 68 -4.033 -6.808 -5.199 1.00 0.00 C ATOM 461 CG2 VAL A 68 -6.068 -8.237 -5.616 1.00 0.00 C ATOM 0 H VAL A 68 -4.684 -4.594 -6.402 1.00 0.00 H new ATOM 0 HA VAL A 68 -7.211 -5.899 -6.143 1.00 0.00 H new ATOM 0 HB VAL A 68 -5.156 -6.903 -7.011 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -3.410 -7.668 -5.442 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -3.523 -5.893 -5.500 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -4.215 -6.785 -4.125 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -5.405 -9.069 -5.851 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.321 -8.263 -4.556 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -6.979 -8.320 -6.209 1.00 0.00 H new ATOM 471 N GLU A 69 -5.676 -4.954 -3.417 1.00 0.00 N ATOM 472 CA GLU A 69 -5.848 -4.758 -1.988 1.00 0.00 C ATOM 473 C GLU A 69 -6.575 -3.440 -1.716 1.00 0.00 C ATOM 474 O GLU A 69 -7.732 -3.439 -1.298 1.00 0.00 O ATOM 475 CB GLU A 69 -4.501 -4.801 -1.263 1.00 0.00 C ATOM 476 CG GLU A 69 -4.672 -4.508 0.229 1.00 0.00 C ATOM 477 CD GLU A 69 -3.343 -4.085 0.860 1.00 0.00 C ATOM 478 OE1 GLU A 69 -2.302 -4.576 0.373 1.00 0.00 O ATOM 479 OE2 GLU A 69 -3.399 -3.281 1.815 1.00 0.00 O ATOM 0 H GLU A 69 -4.816 -4.563 -3.801 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.459 -5.573 -1.600 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.044 -5.782 -1.395 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -3.822 -4.071 -1.705 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -5.411 -3.719 0.366 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -5.054 -5.394 0.736 1.00 0.00 H new ATOM 486 N ARG A 70 -5.866 -2.348 -1.964 1.00 0.00 N ATOM 487 CA ARG A 70 -6.430 -1.026 -1.752 1.00 0.00 C ATOM 488 C ARG A 70 -7.216 -0.579 -2.986 1.00 0.00 C ATOM 489 O ARG A 70 -7.766 -1.408 -3.709 1.00 0.00 O ATOM 490 CB ARG A 70 -5.333 -0.001 -1.456 1.00 0.00 C ATOM 491 CG ARG A 70 -4.306 -0.566 -0.472 1.00 0.00 C ATOM 492 CD ARG A 70 -4.866 -0.590 0.951 1.00 0.00 C ATOM 493 NE ARG A 70 -3.766 -0.441 1.931 1.00 0.00 N ATOM 494 CZ ARG A 70 -3.946 -0.363 3.256 1.00 0.00 C ATOM 495 NH1 ARG A 70 -5.183 -0.419 3.769 1.00 0.00 N ATOM 496 NH2 ARG A 70 -2.889 -0.228 4.069 1.00 0.00 N ATOM 0 H ARG A 70 -4.906 -2.352 -2.310 1.00 0.00 H new ATOM 0 HA ARG A 70 -7.099 -1.085 -0.893 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -4.836 0.283 -2.383 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -5.778 0.904 -1.043 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.025 -1.575 -0.773 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -3.399 0.039 -0.500 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -5.590 0.215 1.079 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -5.396 -1.526 1.126 1.00 0.00 H new ATOM 0 HE ARG A 70 -2.811 -0.395 1.575 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -5.988 -0.521 3.150 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -5.320 -0.360 4.778 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -1.948 -0.185 3.679 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -3.026 -0.169 5.078 1.00 0.00 H new ATOM 510 N GLY A 71 -7.244 0.730 -3.189 1.00 0.00 N ATOM 511 CA GLY A 71 -7.953 1.296 -4.323 1.00 0.00 C ATOM 512 C GLY A 71 -7.784 2.816 -4.372 1.00 0.00 C ATOM 513 O GLY A 71 -7.698 3.400 -5.451 1.00 0.00 O ATOM 0 H GLY A 71 -6.787 1.415 -2.587 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.579 0.855 -5.247 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -9.012 1.046 -4.256 1.00 0.00 H new ATOM 517 N HIS A 72 -7.742 3.413 -3.190 1.00 0.00 N ATOM 518 CA HIS A 72 -7.585 4.854 -3.084 1.00 0.00 C ATOM 519 C HIS A 72 -6.182 5.252 -3.547 1.00 0.00 C ATOM 520 O HIS A 72 -5.924 6.423 -3.820 1.00 0.00 O ATOM 521 CB HIS A 72 -7.899 5.332 -1.665 1.00 0.00 C ATOM 522 CG HIS A 72 -7.437 4.387 -0.582 1.00 0.00 C ATOM 523 ND1 HIS A 72 -8.193 4.110 0.544 1.00 0.00 N ATOM 524 CD2 HIS A 72 -6.290 3.658 -0.465 1.00 0.00 C ATOM 525 CE1 HIS A 72 -7.521 3.253 1.298 1.00 0.00 C ATOM 526 NE2 HIS A 72 -6.342 2.974 0.671 1.00 0.00 N ATOM 0 H HIS A 72 -7.814 2.925 -2.297 1.00 0.00 H new ATOM 0 HA HIS A 72 -8.301 5.351 -3.739 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -7.431 6.304 -1.508 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -8.975 5.477 -1.571 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -9.111 4.500 0.757 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.477 3.640 -1.176 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -7.849 2.846 2.243 1.00 0.00 H new ATOM 534 N LEU A 73 -5.313 4.255 -3.621 1.00 0.00 N ATOM 535 CA LEU A 73 -3.943 4.487 -4.046 1.00 0.00 C ATOM 536 C LEU A 73 -3.385 5.709 -3.313 1.00 0.00 C ATOM 537 O LEU A 73 -2.709 6.542 -3.913 1.00 0.00 O ATOM 538 CB LEU A 73 -3.866 4.596 -5.570 1.00 0.00 C ATOM 539 CG LEU A 73 -4.790 3.664 -6.357 1.00 0.00 C ATOM 540 CD1 LEU A 73 -5.545 4.431 -7.444 1.00 0.00 C ATOM 541 CD2 LEU A 73 -4.013 2.476 -6.928 1.00 0.00 C ATOM 0 H LEU A 73 -5.531 3.285 -3.394 1.00 0.00 H new ATOM 0 HA LEU A 73 -3.313 3.639 -3.778 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -4.093 5.624 -5.853 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -2.839 4.401 -5.877 1.00 0.00 H new ATOM 0 HG LEU A 73 -5.535 3.261 -5.671 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -6.195 3.746 -7.988 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -6.148 5.214 -6.985 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -4.831 4.880 -8.135 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -4.693 1.829 -7.483 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -3.232 2.839 -7.596 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -3.560 1.912 -6.113 1.00 0.00 H new ATOM 553 N ALA A 74 -3.690 5.776 -2.025 1.00 0.00 N ATOM 554 CA ALA A 74 -3.228 6.882 -1.204 1.00 0.00 C ATOM 555 C ALA A 74 -2.655 6.335 0.105 1.00 0.00 C ATOM 556 O ALA A 74 -3.190 6.602 1.180 1.00 0.00 O ATOM 557 CB ALA A 74 -4.381 7.862 -0.971 1.00 0.00 C ATOM 0 H ALA A 74 -4.251 5.083 -1.530 1.00 0.00 H new ATOM 0 HA ALA A 74 -2.432 7.429 -1.710 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.034 8.692 -0.355 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -4.733 8.244 -1.929 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.197 7.349 -0.463 1.00 0.00 H new ATOM 563 N PRO A 75 -1.546 5.561 -0.033 1.00 0.00 N ATOM 564 CA PRO A 75 -0.894 4.974 1.126 1.00 0.00 C ATOM 565 C PRO A 75 -0.104 6.028 1.903 1.00 0.00 C ATOM 566 O PRO A 75 0.079 5.906 3.113 1.00 0.00 O ATOM 567 CB PRO A 75 -0.017 3.867 0.565 1.00 0.00 C ATOM 568 CG PRO A 75 0.149 4.175 -0.914 1.00 0.00 C ATOM 569 CD PRO A 75 -0.885 5.224 -1.290 1.00 0.00 C ATOM 0 HA PRO A 75 -1.603 4.573 1.850 1.00 0.00 H new ATOM 0 HB2 PRO A 75 0.949 3.841 1.069 1.00 0.00 H new ATOM 0 HB3 PRO A 75 -0.479 2.891 0.711 1.00 0.00 H new ATOM 0 HG2 PRO A 75 1.155 4.541 -1.117 1.00 0.00 H new ATOM 0 HG3 PRO A 75 0.012 3.273 -1.510 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -0.416 6.100 -1.738 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -1.596 4.836 -2.019 1.00 0.00 H new ATOM 577 N TRP A 76 0.345 7.041 1.175 1.00 0.00 N ATOM 578 CA TRP A 76 1.112 8.116 1.781 1.00 0.00 C ATOM 579 C TRP A 76 0.132 9.203 2.227 1.00 0.00 C ATOM 580 O TRP A 76 0.266 9.754 3.318 1.00 0.00 O ATOM 581 CB TRP A 76 2.183 8.635 0.819 1.00 0.00 C ATOM 582 CG TRP A 76 1.622 9.391 -0.387 1.00 0.00 C ATOM 583 CD1 TRP A 76 1.340 10.697 -0.484 1.00 0.00 C ATOM 584 CD2 TRP A 76 1.284 8.829 -1.673 1.00 0.00 C ATOM 585 NE1 TRP A 76 0.848 11.017 -1.733 1.00 0.00 N ATOM 586 CE2 TRP A 76 0.812 9.845 -2.479 1.00 0.00 C ATOM 587 CE3 TRP A 76 1.374 7.506 -2.140 1.00 0.00 C ATOM 588 CZ2 TRP A 76 0.394 9.644 -3.800 1.00 0.00 C ATOM 589 CZ3 TRP A 76 0.951 7.321 -3.462 1.00 0.00 C ATOM 590 CH2 TRP A 76 0.474 8.334 -4.286 1.00 0.00 C ATOM 0 H TRP A 76 0.192 7.139 0.171 1.00 0.00 H new ATOM 0 HA TRP A 76 1.655 7.757 2.655 1.00 0.00 H new ATOM 0 HB2 TRP A 76 2.859 9.293 1.365 1.00 0.00 H new ATOM 0 HB3 TRP A 76 2.776 7.793 0.463 1.00 0.00 H new ATOM 0 HD1 TRP A 76 1.480 11.410 0.315 1.00 0.00 H new ATOM 0 HE1 TRP A 76 0.563 11.944 -2.050 1.00 0.00 H new ATOM 0 HE3 TRP A 76 1.741 6.696 -1.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 0.029 10.456 -4.411 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 0.999 6.322 -3.870 1.00 0.00 H new ATOM 0 HH2 TRP A 76 0.166 8.111 -5.297 1.00 0.00 H new ATOM 601 N ASP A 77 -0.832 9.478 1.360 1.00 0.00 N ATOM 602 CA ASP A 77 -1.834 10.489 1.652 1.00 0.00 C ATOM 603 C ASP A 77 -2.803 9.951 2.707 1.00 0.00 C ATOM 604 O ASP A 77 -3.129 10.647 3.667 1.00 0.00 O ATOM 605 CB ASP A 77 -2.643 10.838 0.401 1.00 0.00 C ATOM 606 CG ASP A 77 -2.976 12.323 0.241 1.00 0.00 C ATOM 607 OD1 ASP A 77 -2.014 13.108 0.095 1.00 0.00 O ATOM 608 OD2 ASP A 77 -4.185 12.640 0.267 1.00 0.00 O ATOM 0 H ASP A 77 -0.940 9.018 0.456 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.320 11.381 2.010 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -2.087 10.509 -0.477 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -3.574 10.272 0.419 1.00 0.00 H new ATOM 613 N VAL A 78 -3.235 8.717 2.493 1.00 0.00 N ATOM 614 CA VAL A 78 -4.160 8.078 3.414 1.00 0.00 C ATOM 615 C VAL A 78 -5.214 9.094 3.858 1.00 0.00 C ATOM 616 O VAL A 78 -5.529 9.190 5.043 1.00 0.00 O ATOM 617 CB VAL A 78 -3.391 7.463 4.585 1.00 0.00 C ATOM 618 CG1 VAL A 78 -2.897 6.057 4.239 1.00 0.00 C ATOM 619 CG2 VAL A 78 -2.230 8.364 5.011 1.00 0.00 C ATOM 0 H VAL A 78 -2.962 8.143 1.696 1.00 0.00 H new ATOM 0 HA VAL A 78 -4.685 7.259 2.922 1.00 0.00 H new ATOM 0 HB VAL A 78 -4.076 7.378 5.429 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -2.354 5.643 5.088 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -3.750 5.419 4.007 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -2.235 6.106 3.374 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -1.700 7.904 5.845 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -1.545 8.495 4.173 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -2.617 9.335 5.319 1.00 0.00 H new