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 -37:sc= 0.212 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -2.09 K(o=-2.1,f=-4.2!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= -0.0147 X(o=-0.015,f=-0.041) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HE2:sc= -2.56! C(o=-2.6!,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 38 -7.803 -8.659 5.775 1.00 0.00 N ATOM 9 CA SER A 38 -6.655 -9.052 6.573 1.00 0.00 C ATOM 10 C SER A 38 -5.434 -9.250 5.673 1.00 0.00 C ATOM 11 O SER A 38 -4.371 -8.686 5.929 1.00 0.00 O ATOM 12 CB SER A 38 -6.945 -10.330 7.363 1.00 0.00 C ATOM 13 OG SER A 38 -6.322 -10.318 8.645 1.00 0.00 O ATOM 0 HA SER A 38 -6.446 -8.255 7.287 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.022 -10.445 7.484 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.594 -11.193 6.797 1.00 0.00 H new ATOM 0 HG SER A 38 -6.532 -11.150 9.119 1.00 0.00 H new ATOM 19 N ILE A 39 -5.627 -10.053 4.636 1.00 0.00 N ATOM 20 CA ILE A 39 -4.555 -10.332 3.696 1.00 0.00 C ATOM 21 C ILE A 39 -4.492 -9.214 2.654 1.00 0.00 C ATOM 22 O ILE A 39 -3.455 -9.001 2.028 1.00 0.00 O ATOM 23 CB ILE A 39 -4.723 -11.727 3.092 1.00 0.00 C ATOM 24 CG1 ILE A 39 -5.071 -12.754 4.171 1.00 0.00 C ATOM 25 CG2 ILE A 39 -3.481 -12.132 2.295 1.00 0.00 C ATOM 26 CD1 ILE A 39 -5.612 -14.043 3.548 1.00 0.00 C ATOM 0 H ILE A 39 -6.510 -10.519 4.427 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.593 -10.345 4.208 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.559 -11.698 2.394 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.185 -12.977 4.765 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -5.813 -12.335 4.851 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.626 -13.128 1.876 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.319 -11.419 1.487 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.612 -12.139 2.953 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.851 -14.756 4.337 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.512 -13.820 2.975 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.858 -14.472 2.888 1.00 0.00 H new ATOM 38 N ASP A 40 -5.616 -8.528 2.500 1.00 0.00 N ATOM 39 CA ASP A 40 -5.702 -7.437 1.544 1.00 0.00 C ATOM 40 C ASP A 40 -5.007 -6.203 2.122 1.00 0.00 C ATOM 41 O ASP A 40 -4.662 -5.279 1.387 1.00 0.00 O ATOM 42 CB ASP A 40 -7.159 -7.069 1.257 1.00 0.00 C ATOM 43 CG ASP A 40 -7.938 -8.103 0.442 1.00 0.00 C ATOM 44 OD1 ASP A 40 -7.270 -8.901 -0.250 1.00 0.00 O ATOM 45 OD2 ASP A 40 -9.185 -8.072 0.530 1.00 0.00 O ATOM 0 H ASP A 40 -6.474 -8.707 3.021 1.00 0.00 H new ATOM 0 HA ASP A 40 -5.224 -7.760 0.619 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.673 -6.914 2.206 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.180 -6.118 0.725 1.00 0.00 H new ATOM 50 N ARG A 41 -4.823 -6.227 3.434 1.00 0.00 N ATOM 51 CA ARG A 41 -4.176 -5.121 4.119 1.00 0.00 C ATOM 52 C ARG A 41 -2.875 -5.590 4.773 1.00 0.00 C ATOM 53 O ARG A 41 -2.204 -4.816 5.455 1.00 0.00 O ATOM 54 CB ARG A 41 -5.091 -4.526 5.191 1.00 0.00 C ATOM 55 CG ARG A 41 -5.406 -5.556 6.277 1.00 0.00 C ATOM 56 CD ARG A 41 -5.369 -4.916 7.667 1.00 0.00 C ATOM 57 NE ARG A 41 -6.737 -4.540 8.087 1.00 0.00 N ATOM 58 CZ ARG A 41 -7.114 -4.384 9.364 1.00 0.00 C ATOM 59 NH1 ARG A 41 -6.228 -4.571 10.352 1.00 0.00 N ATOM 60 NH2 ARG A 41 -8.377 -4.041 9.652 1.00 0.00 N ATOM 0 H ARG A 41 -5.111 -6.995 4.041 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.958 -4.353 3.376 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.613 -3.655 5.639 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -6.018 -4.181 4.732 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.390 -5.989 6.098 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.685 -6.372 6.229 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -4.937 -5.613 8.386 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -4.728 -4.034 7.654 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.437 -4.390 7.360 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -5.267 -4.832 10.132 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -6.515 -4.452 11.324 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -9.051 -3.899 8.900 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -8.664 -3.922 10.623 1.00 0.00 H new ATOM 74 N LEU A 42 -2.557 -6.856 4.543 1.00 0.00 N ATOM 75 CA LEU A 42 -1.348 -7.437 5.102 1.00 0.00 C ATOM 76 C LEU A 42 -0.127 -6.827 4.411 1.00 0.00 C ATOM 77 O LEU A 42 0.870 -6.518 5.062 1.00 0.00 O ATOM 78 CB LEU A 42 -1.401 -8.964 5.021 1.00 0.00 C ATOM 79 CG LEU A 42 -0.113 -9.701 5.393 1.00 0.00 C ATOM 80 CD1 LEU A 42 0.945 -9.542 4.299 1.00 0.00 C ATOM 81 CD2 LEU A 42 0.404 -9.246 6.759 1.00 0.00 C ATOM 0 H LEU A 42 -3.115 -7.495 3.977 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.266 -7.199 6.163 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.199 -9.315 5.675 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.676 -9.245 4.004 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.339 -10.764 5.471 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.851 -10.075 4.588 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.565 -9.952 3.363 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.174 -8.485 4.165 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.320 -9.785 6.999 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.609 -8.176 6.732 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.349 -9.452 7.520 1.00 0.00 H new ATOM 93 N ILE A 43 -0.245 -6.671 3.100 1.00 0.00 N ATOM 94 CA ILE A 43 0.836 -6.103 2.314 1.00 0.00 C ATOM 95 C ILE A 43 1.128 -4.684 2.805 1.00 0.00 C ATOM 96 O ILE A 43 2.278 -4.246 2.803 1.00 0.00 O ATOM 97 CB ILE A 43 0.512 -6.182 0.821 1.00 0.00 C ATOM 98 CG1 ILE A 43 0.047 -7.587 0.434 1.00 0.00 C ATOM 99 CG2 ILE A 43 1.701 -5.719 -0.024 1.00 0.00 C ATOM 100 CD1 ILE A 43 -1.146 -7.527 -0.522 1.00 0.00 C ATOM 0 H ILE A 43 -1.073 -6.928 2.563 1.00 0.00 H new ATOM 0 HA ILE A 43 1.750 -6.682 2.450 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.314 -5.501 0.615 1.00 0.00 H new ATOM 0 HG12 ILE A 43 0.868 -8.129 -0.037 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -0.229 -8.142 1.331 1.00 0.00 H new ATOM 0 HG21 ILE A 43 1.444 -5.785 -1.081 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.945 -4.687 0.226 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.562 -6.355 0.180 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -1.456 -8.539 -0.781 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -1.973 -7.006 -0.039 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -0.860 -6.992 -1.428 1.00 0.00 H new ATOM 112 N ASP A 44 0.067 -4.004 3.215 1.00 0.00 N ATOM 113 CA ASP A 44 0.195 -2.643 3.709 1.00 0.00 C ATOM 114 C ASP A 44 1.320 -2.584 4.744 1.00 0.00 C ATOM 115 O ASP A 44 2.024 -1.580 4.844 1.00 0.00 O ATOM 116 CB ASP A 44 -1.096 -2.180 4.386 1.00 0.00 C ATOM 117 CG ASP A 44 -1.455 -0.710 4.157 1.00 0.00 C ATOM 118 OD1 ASP A 44 -0.765 0.142 4.757 1.00 0.00 O ATOM 119 OD2 ASP A 44 -2.411 -0.473 3.388 1.00 0.00 O ATOM 0 H ASP A 44 -0.885 -4.370 3.215 1.00 0.00 H new ATOM 0 HA ASP A 44 0.409 -1.994 2.860 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -1.918 -2.799 4.028 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -1.009 -2.354 5.458 1.00 0.00 H new ATOM 124 N ARG A 45 1.455 -3.673 5.487 1.00 0.00 N ATOM 125 CA ARG A 45 2.483 -3.758 6.510 1.00 0.00 C ATOM 126 C ARG A 45 3.818 -4.173 5.889 1.00 0.00 C ATOM 127 O ARG A 45 4.879 -3.885 6.440 1.00 0.00 O ATOM 128 CB ARG A 45 2.097 -4.765 7.596 1.00 0.00 C ATOM 129 CG ARG A 45 0.861 -4.295 8.366 1.00 0.00 C ATOM 130 CD ARG A 45 -0.387 -5.056 7.915 1.00 0.00 C ATOM 131 NE ARG A 45 -0.648 -6.189 8.831 1.00 0.00 N ATOM 132 CZ ARG A 45 -1.197 -6.062 10.046 1.00 0.00 C ATOM 133 NH1 ARG A 45 -1.546 -4.850 10.500 1.00 0.00 N ATOM 134 NH2 ARG A 45 -1.396 -7.145 10.809 1.00 0.00 N ATOM 0 H ARG A 45 0.869 -4.504 5.401 1.00 0.00 H new ATOM 0 HA ARG A 45 2.582 -2.772 6.964 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.900 -5.736 7.143 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.930 -4.899 8.286 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.016 -4.443 9.435 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.716 -3.226 8.210 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.246 -4.385 7.899 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.251 -5.424 6.898 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.394 -7.126 8.517 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.393 -4.025 9.920 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.964 -4.753 11.425 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.129 -8.067 10.465 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.814 -7.047 11.734 1.00 0.00 H new ATOM 148 N ILE A 46 3.721 -4.844 4.751 1.00 0.00 N ATOM 149 CA ILE A 46 4.908 -5.302 4.049 1.00 0.00 C ATOM 150 C ILE A 46 5.436 -4.175 3.160 1.00 0.00 C ATOM 151 O ILE A 46 6.625 -4.132 2.846 1.00 0.00 O ATOM 152 CB ILE A 46 4.615 -6.598 3.290 1.00 0.00 C ATOM 153 CG1 ILE A 46 3.758 -7.545 4.132 1.00 0.00 C ATOM 154 CG2 ILE A 46 5.910 -7.263 2.819 1.00 0.00 C ATOM 155 CD1 ILE A 46 4.605 -8.259 5.188 1.00 0.00 C ATOM 0 H ILE A 46 2.839 -5.082 4.297 1.00 0.00 H new ATOM 0 HA ILE A 46 5.699 -5.547 4.758 1.00 0.00 H new ATOM 0 HB ILE A 46 4.039 -6.349 2.399 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.961 -6.984 4.619 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.280 -8.281 3.485 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.673 -8.182 2.283 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.447 -6.584 2.157 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.533 -7.497 3.682 1.00 0.00 H new ATOM 0 HD11 ILE A 46 3.971 -8.926 5.773 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.386 -8.839 4.697 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.061 -7.521 5.848 1.00 0.00 H new ATOM 167 N THR A 47 4.527 -3.289 2.779 1.00 0.00 N ATOM 168 CA THR A 47 4.887 -2.165 1.932 1.00 0.00 C ATOM 169 C THR A 47 4.812 -0.857 2.722 1.00 0.00 C ATOM 170 O THR A 47 5.080 0.215 2.182 1.00 0.00 O ATOM 171 CB THR A 47 3.973 -2.186 0.705 1.00 0.00 C ATOM 172 OG1 THR A 47 4.641 -1.354 -0.240 1.00 0.00 O ATOM 173 CG2 THR A 47 2.642 -1.473 0.953 1.00 0.00 C ATOM 0 H THR A 47 3.542 -3.327 3.041 1.00 0.00 H new ATOM 0 HA THR A 47 5.919 -2.243 1.589 1.00 0.00 H new ATOM 0 HB THR A 47 3.783 -3.219 0.413 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.061 -0.601 0.226 1.00 0.00 H new ATOM 0 HG21 THR A 47 2.032 -1.517 0.051 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.115 -1.962 1.772 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.830 -0.431 1.213 1.00 0.00 H new ATOM 181 N GLU A 48 4.447 -0.988 3.989 1.00 0.00 N ATOM 182 CA GLU A 48 4.335 0.170 4.859 1.00 0.00 C ATOM 183 C GLU A 48 5.549 1.084 4.686 1.00 0.00 C ATOM 184 O GLU A 48 5.467 2.285 4.939 1.00 0.00 O ATOM 185 CB GLU A 48 4.172 -0.255 6.320 1.00 0.00 C ATOM 186 CG GLU A 48 5.533 -0.514 6.970 1.00 0.00 C ATOM 187 CD GLU A 48 6.040 0.734 7.696 1.00 0.00 C ATOM 188 OE1 GLU A 48 5.293 1.224 8.570 1.00 0.00 O ATOM 189 OE2 GLU A 48 7.162 1.170 7.360 1.00 0.00 O ATOM 0 H GLU A 48 4.225 -1.879 4.434 1.00 0.00 H new ATOM 0 HA GLU A 48 3.442 0.727 4.575 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.643 0.522 6.872 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.561 -1.156 6.375 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.452 -1.341 7.675 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.253 -0.814 6.208 1.00 0.00 H new ATOM 196 N ARG A 49 6.647 0.481 4.256 1.00 0.00 N ATOM 197 CA ARG A 49 7.877 1.226 4.046 1.00 0.00 C ATOM 198 C ARG A 49 7.661 2.324 3.003 1.00 0.00 C ATOM 199 O ARG A 49 8.482 3.231 2.871 1.00 0.00 O ATOM 200 CB ARG A 49 9.007 0.305 3.581 1.00 0.00 C ATOM 201 CG ARG A 49 8.799 -0.127 2.128 1.00 0.00 C ATOM 202 CD ARG A 49 8.766 -1.652 2.008 1.00 0.00 C ATOM 203 NE ARG A 49 8.023 -2.048 0.791 1.00 0.00 N ATOM 204 CZ ARG A 49 8.192 -3.214 0.153 1.00 0.00 C ATOM 205 NH1 ARG A 49 9.081 -4.106 0.613 1.00 0.00 N ATOM 206 NH2 ARG A 49 7.474 -3.489 -0.944 1.00 0.00 N ATOM 0 H ARG A 49 6.711 -0.515 4.047 1.00 0.00 H new ATOM 0 HA ARG A 49 8.159 1.675 4.998 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.963 0.819 3.678 1.00 0.00 H new ATOM 0 HB3 ARG A 49 9.051 -0.575 4.223 1.00 0.00 H new ATOM 0 HG2 ARG A 49 7.866 0.291 1.751 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.601 0.273 1.508 1.00 0.00 H new ATOM 0 HD2 ARG A 49 9.782 -2.044 1.967 1.00 0.00 H new ATOM 0 HD3 ARG A 49 8.293 -2.084 2.890 1.00 0.00 H new ATOM 0 HE ARG A 49 7.339 -1.392 0.414 1.00 0.00 H new ATOM 0 HH11 ARG A 49 9.628 -3.897 1.448 1.00 0.00 H new ATOM 0 HH12 ARG A 49 9.210 -4.994 0.128 1.00 0.00 H new ATOM 0 HH21 ARG A 49 6.798 -2.810 -1.294 1.00 0.00 H new ATOM 0 HH22 ARG A 49 7.603 -4.377 -1.429 1.00 0.00 H new ATOM 220 N ALA A 50 6.552 2.206 2.287 1.00 0.00 N ATOM 221 CA ALA A 50 6.218 3.177 1.260 1.00 0.00 C ATOM 222 C ALA A 50 5.483 4.357 1.899 1.00 0.00 C ATOM 223 O ALA A 50 5.972 5.486 1.872 1.00 0.00 O ATOM 224 CB ALA A 50 5.390 2.499 0.166 1.00 0.00 C ATOM 0 H ALA A 50 5.874 1.452 2.398 1.00 0.00 H new ATOM 0 HA ALA A 50 7.122 3.566 0.792 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.139 3.228 -0.605 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.967 1.687 -0.276 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.473 2.099 0.599 1.00 0.00 H new ATOM 230 N GLU A 51 4.321 4.056 2.459 1.00 0.00 N ATOM 231 CA GLU A 51 3.514 5.078 3.104 1.00 0.00 C ATOM 232 C GLU A 51 4.301 5.739 4.237 1.00 0.00 C ATOM 233 O GLU A 51 3.999 6.864 4.635 1.00 0.00 O ATOM 234 CB GLU A 51 2.198 4.493 3.620 1.00 0.00 C ATOM 235 CG GLU A 51 2.453 3.407 4.667 1.00 0.00 C ATOM 236 CD GLU A 51 1.794 3.766 6.001 1.00 0.00 C ATOM 237 OE1 GLU A 51 2.352 4.646 6.691 1.00 0.00 O ATOM 238 OE2 GLU A 51 0.748 3.151 6.300 1.00 0.00 O ATOM 0 H GLU A 51 3.919 3.119 2.480 1.00 0.00 H new ATOM 0 HA GLU A 51 3.270 5.840 2.364 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.589 5.286 4.054 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.631 4.075 2.788 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.063 2.454 4.310 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.526 3.279 4.810 1.00 0.00 H new ATOM 245 N ASP A 52 5.296 5.014 4.725 1.00 0.00 N ATOM 246 CA ASP A 52 6.129 5.516 5.805 1.00 0.00 C ATOM 247 C ASP A 52 6.728 6.864 5.397 1.00 0.00 C ATOM 248 O ASP A 52 7.163 7.637 6.249 1.00 0.00 O ATOM 249 CB ASP A 52 7.284 4.556 6.101 1.00 0.00 C ATOM 250 CG ASP A 52 7.438 4.165 7.573 1.00 0.00 C ATOM 251 OD1 ASP A 52 6.565 3.411 8.053 1.00 0.00 O ATOM 252 OD2 ASP A 52 8.425 4.629 8.183 1.00 0.00 O ATOM 0 H ASP A 52 5.545 4.082 4.393 1.00 0.00 H new ATOM 0 HA ASP A 52 5.506 5.616 6.694 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.143 3.649 5.512 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.213 5.014 5.763 1.00 0.00 H new ATOM 257 N SER A 53 6.730 7.104 4.094 1.00 0.00 N ATOM 258 CA SER A 53 7.267 8.345 3.563 1.00 0.00 C ATOM 259 C SER A 53 6.388 8.847 2.416 1.00 0.00 C ATOM 260 O SER A 53 6.002 10.015 2.390 1.00 0.00 O ATOM 261 CB SER A 53 8.709 8.161 3.085 1.00 0.00 C ATOM 262 OG SER A 53 9.201 9.318 2.414 1.00 0.00 O ATOM 0 H SER A 53 6.368 6.460 3.391 1.00 0.00 H new ATOM 0 HA SER A 53 7.269 9.086 4.362 1.00 0.00 H new ATOM 0 HB2 SER A 53 9.348 7.938 3.939 1.00 0.00 H new ATOM 0 HB3 SER A 53 8.762 7.303 2.415 1.00 0.00 H new ATOM 0 HG SER A 53 10.124 9.161 2.126 1.00 0.00 H new ATOM 268 N GLY A 54 6.098 7.941 1.494 1.00 0.00 N ATOM 269 CA GLY A 54 5.272 8.278 0.347 1.00 0.00 C ATOM 270 C GLY A 54 4.866 7.020 -0.424 1.00 0.00 C ATOM 271 O GLY A 54 3.765 6.503 -0.241 1.00 0.00 O ATOM 0 H GLY A 54 6.420 6.974 1.518 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.380 8.809 0.680 1.00 0.00 H new ATOM 0 HA3 GLY A 54 5.817 8.953 -0.313 1.00 0.00 H new ATOM 275 N ASN A 55 5.777 6.564 -1.271 1.00 0.00 N ATOM 276 CA ASN A 55 5.528 5.377 -2.071 1.00 0.00 C ATOM 277 C ASN A 55 6.384 5.433 -3.339 1.00 0.00 C ATOM 278 O ASN A 55 6.775 4.396 -3.873 1.00 0.00 O ATOM 279 CB ASN A 55 4.060 5.297 -2.495 1.00 0.00 C ATOM 280 CG ASN A 55 3.891 4.392 -3.717 1.00 0.00 C ATOM 281 OD1 ASN A 55 4.455 3.314 -3.807 1.00 0.00 O ATOM 282 ND2 ASN A 55 3.085 4.890 -4.651 1.00 0.00 N ATOM 0 H ASN A 55 6.689 6.995 -1.421 1.00 0.00 H new ATOM 0 HA ASN A 55 5.777 4.505 -1.467 1.00 0.00 H new ATOM 0 HB2 ASN A 55 3.460 4.915 -1.669 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.689 6.296 -2.724 1.00 0.00 H new ATOM 0 HD21 ASN A 55 2.908 4.362 -5.506 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.644 5.799 -4.512 1.00 0.00 H new ATOM 289 N GLU A 56 6.649 6.653 -3.782 1.00 0.00 N ATOM 290 CA GLU A 56 7.451 6.857 -4.977 1.00 0.00 C ATOM 291 C GLU A 56 8.940 6.787 -4.634 1.00 0.00 C ATOM 292 O GLU A 56 9.648 7.790 -4.720 1.00 0.00 O ATOM 293 CB GLU A 56 7.104 8.186 -5.649 1.00 0.00 C ATOM 294 CG GLU A 56 5.798 8.077 -6.439 1.00 0.00 C ATOM 295 CD GLU A 56 5.661 9.232 -7.434 1.00 0.00 C ATOM 296 OE1 GLU A 56 6.351 9.170 -8.474 1.00 0.00 O ATOM 297 OE2 GLU A 56 4.869 10.150 -7.131 1.00 0.00 O ATOM 0 H GLU A 56 6.323 7.510 -3.335 1.00 0.00 H new ATOM 0 HA GLU A 56 7.224 6.060 -5.685 1.00 0.00 H new ATOM 0 HB2 GLU A 56 7.012 8.966 -4.894 1.00 0.00 H new ATOM 0 HB3 GLU A 56 7.913 8.482 -6.316 1.00 0.00 H new ATOM 0 HG2 GLU A 56 5.770 7.127 -6.973 1.00 0.00 H new ATOM 0 HG3 GLU A 56 4.952 8.082 -5.752 1.00 0.00 H new ATOM 304 N SER A 57 9.372 5.594 -4.253 1.00 0.00 N ATOM 305 CA SER A 57 10.765 5.381 -3.897 1.00 0.00 C ATOM 306 C SER A 57 11.078 3.883 -3.880 1.00 0.00 C ATOM 307 O SER A 57 12.128 3.460 -4.360 1.00 0.00 O ATOM 308 CB SER A 57 11.088 6.006 -2.538 1.00 0.00 C ATOM 309 OG SER A 57 12.266 6.806 -2.585 1.00 0.00 O ATOM 0 H SER A 57 8.782 4.765 -4.183 1.00 0.00 H new ATOM 0 HA SER A 57 11.388 5.867 -4.648 1.00 0.00 H new ATOM 0 HB2 SER A 57 10.247 6.618 -2.211 1.00 0.00 H new ATOM 0 HB3 SER A 57 11.215 5.217 -1.797 1.00 0.00 H new ATOM 0 HG SER A 57 12.437 7.188 -1.699 1.00 0.00 H new ATOM 315 N GLU A 58 10.146 3.123 -3.324 1.00 0.00 N ATOM 316 CA GLU A 58 10.309 1.682 -3.239 1.00 0.00 C ATOM 317 C GLU A 58 9.030 0.975 -3.692 1.00 0.00 C ATOM 318 O GLU A 58 8.859 -0.220 -3.455 1.00 0.00 O ATOM 319 CB GLU A 58 10.698 1.256 -1.822 1.00 0.00 C ATOM 320 CG GLU A 58 9.519 1.411 -0.860 1.00 0.00 C ATOM 321 CD GLU A 58 8.714 0.114 -0.766 1.00 0.00 C ATOM 322 OE1 GLU A 58 9.313 -0.947 -1.043 1.00 0.00 O ATOM 323 OE2 GLU A 58 7.517 0.212 -0.419 1.00 0.00 O ATOM 0 H GLU A 58 9.276 3.478 -2.928 1.00 0.00 H new ATOM 0 HA GLU A 58 11.119 1.388 -3.906 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.032 0.219 -1.829 1.00 0.00 H new ATOM 0 HB3 GLU A 58 11.537 1.859 -1.475 1.00 0.00 H new ATOM 0 HG2 GLU A 58 9.886 1.688 0.128 1.00 0.00 H new ATOM 0 HG3 GLU A 58 8.873 2.221 -1.199 1.00 0.00 H new ATOM 330 N GLY A 59 8.163 1.744 -4.335 1.00 0.00 N ATOM 331 CA GLY A 59 6.904 1.206 -4.823 1.00 0.00 C ATOM 332 C GLY A 59 7.135 -0.042 -5.676 1.00 0.00 C ATOM 333 O GLY A 59 7.428 -1.114 -5.149 1.00 0.00 O ATOM 0 H GLY A 59 8.307 2.735 -4.529 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.258 0.960 -3.980 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.385 1.962 -5.412 1.00 0.00 H new ATOM 337 N ASP A 60 6.994 0.138 -6.981 1.00 0.00 N ATOM 338 CA ASP A 60 7.184 -0.961 -7.913 1.00 0.00 C ATOM 339 C ASP A 60 6.122 -2.032 -7.655 1.00 0.00 C ATOM 340 O ASP A 60 5.131 -2.115 -8.379 1.00 0.00 O ATOM 341 CB ASP A 60 8.559 -1.606 -7.732 1.00 0.00 C ATOM 342 CG ASP A 60 9.560 -1.323 -8.854 1.00 0.00 C ATOM 343 OD1 ASP A 60 9.531 -0.183 -9.366 1.00 0.00 O ATOM 344 OD2 ASP A 60 10.330 -2.253 -9.175 1.00 0.00 O ATOM 0 H ASP A 60 6.750 1.028 -7.415 1.00 0.00 H new ATOM 0 HA ASP A 60 7.103 -0.563 -8.924 1.00 0.00 H new ATOM 0 HB2 ASP A 60 8.985 -1.260 -6.790 1.00 0.00 H new ATOM 0 HB3 ASP A 60 8.429 -2.685 -7.645 1.00 0.00 H new ATOM 349 N GLN A 61 6.365 -2.824 -6.622 1.00 0.00 N ATOM 350 CA GLN A 61 5.442 -3.886 -6.260 1.00 0.00 C ATOM 351 C GLN A 61 3.997 -3.417 -6.441 1.00 0.00 C ATOM 352 O GLN A 61 3.112 -4.221 -6.731 1.00 0.00 O ATOM 353 CB GLN A 61 5.688 -4.362 -4.827 1.00 0.00 C ATOM 354 CG GLN A 61 4.778 -5.540 -4.476 1.00 0.00 C ATOM 355 CD GLN A 61 5.540 -6.865 -4.556 1.00 0.00 C ATOM 356 OE1 GLN A 61 6.498 -7.103 -3.839 1.00 0.00 O ATOM 357 NE2 GLN A 61 5.063 -7.709 -5.465 1.00 0.00 N ATOM 0 H GLN A 61 7.188 -2.752 -6.024 1.00 0.00 H new ATOM 0 HA GLN A 61 5.615 -4.733 -6.924 1.00 0.00 H new ATOM 0 HB2 GLN A 61 6.731 -4.657 -4.712 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.511 -3.541 -4.132 1.00 0.00 H new ATOM 0 HG2 GLN A 61 4.377 -5.407 -3.471 1.00 0.00 H new ATOM 0 HG3 GLN A 61 3.928 -5.563 -5.158 1.00 0.00 H new ATOM 0 HE21 GLN A 61 4.257 -7.446 -6.032 1.00 0.00 H new ATOM 0 HE22 GLN A 61 5.503 -8.620 -5.596 1.00 0.00 H new ATOM 366 N GLU A 62 3.802 -2.119 -6.262 1.00 0.00 N ATOM 367 CA GLU A 62 2.479 -1.534 -6.402 1.00 0.00 C ATOM 368 C GLU A 62 1.936 -1.782 -7.810 1.00 0.00 C ATOM 369 O GLU A 62 2.260 -2.789 -8.437 1.00 0.00 O ATOM 370 CB GLU A 62 2.504 -0.039 -6.078 1.00 0.00 C ATOM 371 CG GLU A 62 3.205 0.750 -7.186 1.00 0.00 C ATOM 372 CD GLU A 62 3.868 2.011 -6.626 1.00 0.00 C ATOM 373 OE1 GLU A 62 3.232 2.648 -5.758 1.00 0.00 O ATOM 374 OE2 GLU A 62 4.994 2.308 -7.078 1.00 0.00 O ATOM 0 H GLU A 62 4.538 -1.455 -6.021 1.00 0.00 H new ATOM 0 HA GLU A 62 1.812 -2.015 -5.687 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.485 0.327 -5.955 1.00 0.00 H new ATOM 0 HB3 GLU A 62 3.018 0.123 -5.130 1.00 0.00 H new ATOM 0 HG2 GLU A 62 3.956 0.122 -7.665 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.482 1.025 -7.954 1.00 0.00 H new ATOM 381 N GLU A 63 1.118 -0.845 -8.268 1.00 0.00 N ATOM 382 CA GLU A 63 0.527 -0.948 -9.591 1.00 0.00 C ATOM 383 C GLU A 63 -0.625 -1.955 -9.580 1.00 0.00 C ATOM 384 O GLU A 63 -1.743 -1.628 -9.976 1.00 0.00 O ATOM 385 CB GLU A 63 1.579 -1.331 -10.633 1.00 0.00 C ATOM 386 CG GLU A 63 1.219 -0.766 -12.009 1.00 0.00 C ATOM 387 CD GLU A 63 2.477 -0.370 -12.785 1.00 0.00 C ATOM 388 OE1 GLU A 63 3.257 -1.291 -13.109 1.00 0.00 O ATOM 389 OE2 GLU A 63 2.629 0.845 -13.037 1.00 0.00 O ATOM 0 H GLU A 63 0.851 -0.011 -7.746 1.00 0.00 H new ATOM 0 HA GLU A 63 0.129 0.028 -9.867 1.00 0.00 H new ATOM 0 HB2 GLU A 63 2.555 -0.955 -10.325 1.00 0.00 H new ATOM 0 HB3 GLU A 63 1.660 -2.416 -10.691 1.00 0.00 H new ATOM 0 HG2 GLU A 63 0.657 -1.508 -12.575 1.00 0.00 H new ATOM 0 HG3 GLU A 63 0.571 0.103 -11.891 1.00 0.00 H new ATOM 396 N LEU A 64 -0.313 -3.158 -9.122 1.00 0.00 N ATOM 397 CA LEU A 64 -1.309 -4.214 -9.054 1.00 0.00 C ATOM 398 C LEU A 64 -1.502 -4.634 -7.595 1.00 0.00 C ATOM 399 O LEU A 64 -2.384 -5.434 -7.288 1.00 0.00 O ATOM 400 CB LEU A 64 -0.928 -5.370 -9.981 1.00 0.00 C ATOM 401 CG LEU A 64 0.204 -6.276 -9.494 1.00 0.00 C ATOM 402 CD1 LEU A 64 0.028 -7.703 -10.017 1.00 0.00 C ATOM 403 CD2 LEU A 64 1.570 -5.694 -9.864 1.00 0.00 C ATOM 0 H LEU A 64 0.615 -3.425 -8.794 1.00 0.00 H new ATOM 0 HA LEU A 64 -2.273 -3.852 -9.412 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.813 -5.985 -10.145 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.644 -4.955 -10.948 1.00 0.00 H new ATOM 0 HG LEU A 64 0.159 -6.324 -8.406 1.00 0.00 H new ATOM 0 HD11 LEU A 64 0.846 -8.326 -9.656 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.920 -8.107 -9.661 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.032 -7.694 -11.107 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.357 -6.358 -9.506 1.00 0.00 H new ATOM 0 HD22 LEU A 64 1.642 -5.596 -10.947 1.00 0.00 H new ATOM 0 HD23 LEU A 64 1.685 -4.713 -9.403 1.00 0.00 H new ATOM 415 N SER A 65 -0.662 -4.076 -6.736 1.00 0.00 N ATOM 416 CA SER A 65 -0.729 -4.383 -5.317 1.00 0.00 C ATOM 417 C SER A 65 -1.359 -3.213 -4.558 1.00 0.00 C ATOM 418 O SER A 65 -2.208 -3.415 -3.692 1.00 0.00 O ATOM 419 CB SER A 65 0.659 -4.695 -4.755 1.00 0.00 C ATOM 420 OG SER A 65 0.920 -6.096 -4.727 1.00 0.00 O ATOM 0 H SER A 65 0.069 -3.413 -6.995 1.00 0.00 H new ATOM 0 HA SER A 65 -1.351 -5.269 -5.187 1.00 0.00 H new ATOM 0 HB2 SER A 65 1.416 -4.197 -5.361 1.00 0.00 H new ATOM 0 HB3 SER A 65 0.741 -4.290 -3.746 1.00 0.00 H new ATOM 0 HG SER A 65 1.816 -6.255 -4.364 1.00 0.00 H new ATOM 426 N ALA A 66 -0.917 -2.014 -4.911 1.00 0.00 N ATOM 427 CA ALA A 66 -1.426 -0.812 -4.274 1.00 0.00 C ATOM 428 C ALA A 66 -2.883 -0.598 -4.689 1.00 0.00 C ATOM 429 O ALA A 66 -3.562 0.278 -4.156 1.00 0.00 O ATOM 430 CB ALA A 66 -0.535 0.377 -4.641 1.00 0.00 C ATOM 0 H ALA A 66 -0.212 -1.850 -5.630 1.00 0.00 H new ATOM 0 HA ALA A 66 -1.404 -0.914 -3.189 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -0.917 1.279 -4.163 1.00 0.00 H new ATOM 0 HB2 ALA A 66 0.483 0.188 -4.299 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -0.535 0.512 -5.723 1.00 0.00 H new ATOM 436 N LEU A 67 -3.321 -1.414 -5.637 1.00 0.00 N ATOM 437 CA LEU A 67 -4.685 -1.325 -6.129 1.00 0.00 C ATOM 438 C LEU A 67 -5.564 -2.318 -5.367 1.00 0.00 C ATOM 439 O LEU A 67 -6.604 -1.945 -4.826 1.00 0.00 O ATOM 440 CB LEU A 67 -4.720 -1.512 -7.647 1.00 0.00 C ATOM 441 CG LEU A 67 -5.489 -0.450 -8.437 1.00 0.00 C ATOM 442 CD1 LEU A 67 -6.879 -0.222 -7.840 1.00 0.00 C ATOM 443 CD2 LEU A 67 -4.686 0.849 -8.533 1.00 0.00 C ATOM 0 H LEU A 67 -2.755 -2.140 -6.077 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.092 -0.331 -5.944 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.694 -1.537 -8.014 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -5.159 -2.486 -7.863 1.00 0.00 H new ATOM 0 HG LEU A 67 -5.632 -0.817 -9.454 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -7.404 0.537 -8.420 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -7.444 -1.154 -7.866 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -6.781 0.114 -6.808 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -5.254 1.587 -9.099 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -4.491 1.231 -7.531 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.739 0.655 -9.038 1.00 0.00 H new ATOM 455 N VAL A 68 -5.114 -3.564 -5.348 1.00 0.00 N ATOM 456 CA VAL A 68 -5.846 -4.614 -4.660 1.00 0.00 C ATOM 457 C VAL A 68 -5.777 -4.374 -3.151 1.00 0.00 C ATOM 458 O VAL A 68 -6.805 -4.343 -2.476 1.00 0.00 O ATOM 459 CB VAL A 68 -5.306 -5.985 -5.073 1.00 0.00 C ATOM 460 CG1 VAL A 68 -3.926 -6.237 -4.462 1.00 0.00 C ATOM 461 CG2 VAL A 68 -6.285 -7.097 -4.692 1.00 0.00 C ATOM 0 H VAL A 68 -4.251 -3.870 -5.798 1.00 0.00 H new ATOM 0 HA VAL A 68 -6.898 -4.595 -4.944 1.00 0.00 H new ATOM 0 HB VAL A 68 -5.199 -5.990 -6.158 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -3.565 -7.218 -4.771 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -3.231 -5.470 -4.804 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -3.998 -6.203 -3.375 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -5.877 -8.061 -4.997 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.439 -7.093 -3.613 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.238 -6.931 -5.195 1.00 0.00 H new ATOM 471 N GLU A 69 -4.555 -4.210 -2.665 1.00 0.00 N ATOM 472 CA GLU A 69 -4.339 -3.973 -1.248 1.00 0.00 C ATOM 473 C GLU A 69 -4.902 -2.609 -0.845 1.00 0.00 C ATOM 474 O GLU A 69 -5.855 -2.530 -0.071 1.00 0.00 O ATOM 475 CB GLU A 69 -2.854 -4.079 -0.895 1.00 0.00 C ATOM 476 CG GLU A 69 -2.617 -3.756 0.582 1.00 0.00 C ATOM 477 CD GLU A 69 -1.323 -2.961 0.768 1.00 0.00 C ATOM 478 OE1 GLU A 69 -0.318 -3.356 0.137 1.00 0.00 O ATOM 479 OE2 GLU A 69 -1.367 -1.978 1.538 1.00 0.00 O ATOM 0 H GLU A 69 -3.705 -4.237 -3.228 1.00 0.00 H new ATOM 0 HA GLU A 69 -4.869 -4.743 -0.686 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -2.496 -5.085 -1.113 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -2.279 -3.394 -1.518 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -3.459 -3.184 0.973 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -2.566 -4.681 1.157 1.00 0.00 H new ATOM 486 N ARG A 70 -4.289 -1.567 -1.389 1.00 0.00 N ATOM 487 CA ARG A 70 -4.718 -0.210 -1.096 1.00 0.00 C ATOM 488 C ARG A 70 -5.993 0.123 -1.874 1.00 0.00 C ATOM 489 O ARG A 70 -7.097 -0.023 -1.353 1.00 0.00 O ATOM 490 CB ARG A 70 -3.628 0.801 -1.458 1.00 0.00 C ATOM 491 CG ARG A 70 -2.953 1.353 -0.201 1.00 0.00 C ATOM 492 CD ARG A 70 -2.093 0.283 0.475 1.00 0.00 C ATOM 493 NE ARG A 70 -0.916 0.910 1.116 1.00 0.00 N ATOM 494 CZ ARG A 70 -0.983 1.717 2.183 1.00 0.00 C ATOM 495 NH1 ARG A 70 -2.170 2.002 2.735 1.00 0.00 N ATOM 496 NH2 ARG A 70 0.138 2.241 2.698 1.00 0.00 N ATOM 0 H ARG A 70 -3.499 -1.636 -2.031 1.00 0.00 H new ATOM 0 HA ARG A 70 -4.915 -0.147 -0.026 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -2.883 0.325 -2.096 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -4.062 1.620 -2.031 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -2.333 2.210 -0.464 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -3.711 1.709 0.496 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -2.682 -0.251 1.221 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -1.768 -0.452 -0.261 1.00 0.00 H new ATOM 0 HE ARG A 70 0.004 0.716 0.721 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -3.023 1.604 2.343 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -2.220 2.617 3.548 1.00 0.00 H new ATOM 0 HH21 ARG A 70 1.042 2.025 2.277 1.00 0.00 H new ATOM 0 HH22 ARG A 70 0.087 2.856 3.510 1.00 0.00 H new ATOM 510 N GLY A 71 -5.796 0.566 -3.107 1.00 0.00 N ATOM 511 CA GLY A 71 -6.916 0.921 -3.962 1.00 0.00 C ATOM 512 C GLY A 71 -7.076 2.440 -4.053 1.00 0.00 C ATOM 513 O GLY A 71 -7.226 2.988 -5.144 1.00 0.00 O ATOM 0 H GLY A 71 -4.878 0.687 -3.534 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.763 0.507 -4.959 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.832 0.478 -3.571 1.00 0.00 H new ATOM 517 N HIS A 72 -7.038 3.078 -2.892 1.00 0.00 N ATOM 518 CA HIS A 72 -7.176 4.523 -2.828 1.00 0.00 C ATOM 519 C HIS A 72 -5.882 5.184 -3.306 1.00 0.00 C ATOM 520 O HIS A 72 -5.802 6.409 -3.395 1.00 0.00 O ATOM 521 CB HIS A 72 -7.584 4.967 -1.422 1.00 0.00 C ATOM 522 CG HIS A 72 -6.861 4.240 -0.314 1.00 0.00 C ATOM 523 ND1 HIS A 72 -7.421 4.029 0.935 1.00 0.00 N ATOM 524 CD2 HIS A 72 -5.620 3.676 -0.279 1.00 0.00 C ATOM 525 CE1 HIS A 72 -6.546 3.368 1.679 1.00 0.00 C ATOM 526 NE2 HIS A 72 -5.431 3.150 0.925 1.00 0.00 N ATOM 0 H HIS A 72 -6.914 2.621 -1.989 1.00 0.00 H new ATOM 0 HA HIS A 72 -7.975 4.846 -3.495 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -7.399 6.037 -1.322 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -8.657 4.816 -1.302 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -8.349 4.331 1.232 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -4.911 3.660 -1.093 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -6.691 3.057 2.703 1.00 0.00 H new ATOM 534 N LEU A 73 -4.901 4.345 -3.602 1.00 0.00 N ATOM 535 CA LEU A 73 -3.614 4.833 -4.069 1.00 0.00 C ATOM 536 C LEU A 73 -3.245 6.103 -3.300 1.00 0.00 C ATOM 537 O LEU A 73 -2.678 7.034 -3.869 1.00 0.00 O ATOM 538 CB LEU A 73 -3.630 5.016 -5.588 1.00 0.00 C ATOM 539 CG LEU A 73 -4.425 3.977 -6.381 1.00 0.00 C ATOM 540 CD1 LEU A 73 -5.047 4.600 -7.632 1.00 0.00 C ATOM 541 CD2 LEU A 73 -3.558 2.762 -6.716 1.00 0.00 C ATOM 0 H LEU A 73 -4.971 3.330 -3.528 1.00 0.00 H new ATOM 0 HA LEU A 73 -2.833 4.100 -3.868 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -4.036 6.003 -5.811 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -2.600 5.007 -5.946 1.00 0.00 H new ATOM 0 HG LEU A 73 -5.245 3.625 -5.756 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -5.606 3.840 -8.177 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -5.720 5.407 -7.341 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -4.259 4.998 -8.271 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -4.147 2.039 -7.280 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -2.703 3.079 -7.314 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -3.205 2.302 -5.793 1.00 0.00 H new ATOM 553 N ALA A 74 -3.582 6.099 -2.019 1.00 0.00 N ATOM 554 CA ALA A 74 -3.293 7.240 -1.166 1.00 0.00 C ATOM 555 C ALA A 74 -2.626 6.752 0.121 1.00 0.00 C ATOM 556 O ALA A 74 -3.196 6.872 1.205 1.00 0.00 O ATOM 557 CB ALA A 74 -4.584 8.015 -0.896 1.00 0.00 C ATOM 0 H ALA A 74 -4.052 5.324 -1.551 1.00 0.00 H new ATOM 0 HA ALA A 74 -2.600 7.922 -1.658 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.368 8.871 -0.256 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -5.003 8.364 -1.840 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.303 7.363 -0.399 1.00 0.00 H new ATOM 563 N PRO A 75 -1.395 6.198 -0.043 1.00 0.00 N ATOM 564 CA PRO A 75 -0.644 5.691 1.093 1.00 0.00 C ATOM 565 C PRO A 75 -0.055 6.839 1.916 1.00 0.00 C ATOM 566 O PRO A 75 0.188 6.689 3.112 1.00 0.00 O ATOM 567 CB PRO A 75 0.418 4.786 0.490 1.00 0.00 C ATOM 568 CG PRO A 75 0.520 5.180 -0.974 1.00 0.00 C ATOM 569 CD PRO A 75 -0.688 6.039 -1.311 1.00 0.00 C ATOM 0 HA PRO A 75 -1.266 5.138 1.797 1.00 0.00 H new ATOM 0 HB2 PRO A 75 1.374 4.915 0.997 1.00 0.00 H new ATOM 0 HB3 PRO A 75 0.142 3.737 0.594 1.00 0.00 H new ATOM 0 HG2 PRO A 75 1.443 5.730 -1.158 1.00 0.00 H new ATOM 0 HG3 PRO A 75 0.546 4.293 -1.607 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -0.387 7.003 -1.720 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -1.319 5.559 -2.059 1.00 0.00 H new ATOM 577 N TRP A 76 0.159 7.959 1.241 1.00 0.00 N ATOM 578 CA TRP A 76 0.715 9.132 1.895 1.00 0.00 C ATOM 579 C TRP A 76 -0.448 10.007 2.365 1.00 0.00 C ATOM 580 O TRP A 76 -0.409 10.561 3.463 1.00 0.00 O ATOM 581 CB TRP A 76 1.682 9.870 0.968 1.00 0.00 C ATOM 582 CG TRP A 76 1.004 10.559 -0.218 1.00 0.00 C ATOM 583 CD1 TRP A 76 0.489 11.795 -0.269 1.00 0.00 C ATOM 584 CD2 TRP A 76 0.787 9.998 -1.529 1.00 0.00 C ATOM 585 NE1 TRP A 76 -0.042 12.070 -1.513 1.00 0.00 N ATOM 586 CE2 TRP A 76 0.144 10.942 -2.304 1.00 0.00 C ATOM 587 CE3 TRP A 76 1.122 8.733 -2.045 1.00 0.00 C ATOM 588 CZ2 TRP A 76 -0.218 10.723 -3.638 1.00 0.00 C ATOM 589 CZ3 TRP A 76 0.752 8.529 -3.380 1.00 0.00 C ATOM 590 CH2 TRP A 76 0.105 9.470 -4.172 1.00 0.00 C ATOM 0 H TRP A 76 -0.042 8.079 0.248 1.00 0.00 H new ATOM 0 HA TRP A 76 1.307 8.845 2.764 1.00 0.00 H new ATOM 0 HB2 TRP A 76 2.225 10.617 1.547 1.00 0.00 H new ATOM 0 HB3 TRP A 76 2.419 9.161 0.590 1.00 0.00 H new ATOM 0 HD1 TRP A 76 0.489 12.489 0.559 1.00 0.00 H new ATOM 0 HE1 TRP A 76 -0.489 12.941 -1.799 1.00 0.00 H new ATOM 0 HE3 TRP A 76 1.625 7.979 -1.458 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 -0.719 11.479 -4.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 0.986 7.573 -3.825 1.00 0.00 H new ATOM 0 HH2 TRP A 76 -0.148 9.235 -5.196 1.00 0.00 H new ATOM 601 N ASP A 77 -1.456 10.105 1.511 1.00 0.00 N ATOM 602 CA ASP A 77 -2.628 10.904 1.825 1.00 0.00 C ATOM 603 C ASP A 77 -3.471 10.176 2.873 1.00 0.00 C ATOM 604 O ASP A 77 -3.965 10.792 3.816 1.00 0.00 O ATOM 605 CB ASP A 77 -3.498 11.117 0.584 1.00 0.00 C ATOM 606 CG ASP A 77 -4.351 12.387 0.603 1.00 0.00 C ATOM 607 OD1 ASP A 77 -3.907 13.360 1.250 1.00 0.00 O ATOM 608 OD2 ASP A 77 -5.429 12.356 -0.029 1.00 0.00 O ATOM 0 H ASP A 77 -1.485 9.644 0.602 1.00 0.00 H new ATOM 0 HA ASP A 77 -2.287 11.870 2.197 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -2.852 11.144 -0.294 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -4.157 10.256 0.469 1.00 0.00 H new ATOM 613 N VAL A 78 -3.609 8.873 2.674 1.00 0.00 N ATOM 614 CA VAL A 78 -4.384 8.054 3.591 1.00 0.00 C ATOM 615 C VAL A 78 -5.630 8.825 4.029 1.00 0.00 C ATOM 616 O VAL A 78 -6.112 8.649 5.147 1.00 0.00 O ATOM 617 CB VAL A 78 -3.509 7.614 4.767 1.00 0.00 C ATOM 618 CG1 VAL A 78 -2.208 6.976 4.274 1.00 0.00 C ATOM 619 CG2 VAL A 78 -3.222 8.788 5.705 1.00 0.00 C ATOM 0 H VAL A 78 -3.197 8.364 1.892 1.00 0.00 H new ATOM 0 HA VAL A 78 -4.723 7.144 3.096 1.00 0.00 H new ATOM 0 HB VAL A 78 -4.059 6.861 5.331 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -1.605 6.672 5.130 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -2.439 6.102 3.665 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -1.652 7.698 3.676 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -2.599 8.449 6.532 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -2.702 9.573 5.157 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -4.161 9.180 6.095 1.00 0.00 H new