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 -40:sc= 0.199 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -0.293 K(o=-0.29,f=-4.3!) 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= -0.666 K(o=-0.67,f=-2.6) USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 38 -7.971 -8.913 7.186 1.00 0.00 N ATOM 9 CA SER A 38 -6.669 -8.716 7.800 1.00 0.00 C ATOM 10 C SER A 38 -5.570 -9.259 6.884 1.00 0.00 C ATOM 11 O SER A 38 -4.537 -9.727 7.359 1.00 0.00 O ATOM 12 CB SER A 38 -6.599 -9.392 9.171 1.00 0.00 C ATOM 13 OG SER A 38 -6.414 -10.801 9.063 1.00 0.00 O ATOM 0 HA SER A 38 -6.517 -7.646 7.944 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.779 -8.962 9.746 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.517 -9.188 9.723 1.00 0.00 H new ATOM 0 HG SER A 38 -6.373 -11.195 9.959 1.00 0.00 H new ATOM 19 N ILE A 39 -5.832 -9.178 5.588 1.00 0.00 N ATOM 20 CA ILE A 39 -4.878 -9.655 4.601 1.00 0.00 C ATOM 21 C ILE A 39 -4.705 -8.596 3.511 1.00 0.00 C ATOM 22 O ILE A 39 -3.583 -8.280 3.120 1.00 0.00 O ATOM 23 CB ILE A 39 -5.301 -11.025 4.067 1.00 0.00 C ATOM 24 CG1 ILE A 39 -5.210 -12.092 5.160 1.00 0.00 C ATOM 25 CG2 ILE A 39 -4.488 -11.404 2.827 1.00 0.00 C ATOM 26 CD1 ILE A 39 -6.139 -13.269 4.855 1.00 0.00 C ATOM 0 H ILE A 39 -6.691 -8.789 5.198 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.900 -9.804 5.057 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.346 -10.965 3.762 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.183 -12.447 5.242 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -5.475 -11.655 6.123 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.808 -12.382 2.467 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.647 -10.660 2.046 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.429 -11.440 3.083 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.055 -14.013 5.647 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -7.168 -12.915 4.797 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.856 -13.719 3.903 1.00 0.00 H new ATOM 38 N ASP A 40 -5.834 -8.077 3.050 1.00 0.00 N ATOM 39 CA ASP A 40 -5.822 -7.060 2.013 1.00 0.00 C ATOM 40 C ASP A 40 -5.045 -5.840 2.510 1.00 0.00 C ATOM 41 O ASP A 40 -4.604 -5.014 1.713 1.00 0.00 O ATOM 42 CB ASP A 40 -7.243 -6.608 1.668 1.00 0.00 C ATOM 43 CG ASP A 40 -7.571 -6.590 0.174 1.00 0.00 C ATOM 44 OD1 ASP A 40 -7.988 -7.655 -0.328 1.00 0.00 O ATOM 45 OD2 ASP A 40 -7.397 -5.510 -0.432 1.00 0.00 O ATOM 0 H ASP A 40 -6.763 -8.342 3.376 1.00 0.00 H new ATOM 0 HA ASP A 40 -5.355 -7.488 1.126 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.950 -7.267 2.172 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.398 -5.607 2.071 1.00 0.00 H new ATOM 50 N ARG A 41 -4.901 -5.765 3.825 1.00 0.00 N ATOM 51 CA ARG A 41 -4.184 -4.660 4.438 1.00 0.00 C ATOM 52 C ARG A 41 -2.910 -5.165 5.117 1.00 0.00 C ATOM 53 O ARG A 41 -2.065 -4.371 5.528 1.00 0.00 O ATOM 54 CB ARG A 41 -5.056 -3.944 5.472 1.00 0.00 C ATOM 55 CG ARG A 41 -5.384 -4.868 6.646 1.00 0.00 C ATOM 56 CD ARG A 41 -5.174 -4.153 7.982 1.00 0.00 C ATOM 57 NE ARG A 41 -4.727 -5.119 9.009 1.00 0.00 N ATOM 58 CZ ARG A 41 -5.554 -5.895 9.723 1.00 0.00 C ATOM 59 NH1 ARG A 41 -6.878 -5.822 9.525 1.00 0.00 N ATOM 60 NH2 ARG A 41 -5.059 -6.743 10.634 1.00 0.00 N ATOM 0 H ARG A 41 -5.269 -6.452 4.483 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.923 -3.955 3.648 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.539 -3.056 5.837 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -5.979 -3.605 5.002 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.417 -5.207 6.569 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.753 -5.756 6.602 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -4.433 -3.362 7.868 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -6.102 -3.677 8.299 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.726 -5.200 9.185 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -7.255 -5.176 8.831 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.508 -6.412 10.068 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.052 -6.799 10.785 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.689 -7.333 11.177 1.00 0.00 H new ATOM 74 N LEU A 42 -2.811 -6.482 5.213 1.00 0.00 N ATOM 75 CA LEU A 42 -1.654 -7.102 5.836 1.00 0.00 C ATOM 76 C LEU A 42 -0.387 -6.659 5.102 1.00 0.00 C ATOM 77 O LEU A 42 0.648 -6.431 5.726 1.00 0.00 O ATOM 78 CB LEU A 42 -1.829 -8.621 5.899 1.00 0.00 C ATOM 79 CG LEU A 42 -0.682 -9.402 6.543 1.00 0.00 C ATOM 80 CD1 LEU A 42 -0.141 -8.669 7.772 1.00 0.00 C ATOM 81 CD2 LEU A 42 -1.110 -10.834 6.872 1.00 0.00 C ATOM 0 H LEU A 42 -3.513 -7.137 4.870 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.556 -6.773 6.870 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.744 -8.839 6.449 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.971 -8.993 4.884 1.00 0.00 H new ATOM 0 HG LEU A 42 0.133 -9.467 5.822 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.673 -9.246 8.210 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.228 -7.687 7.477 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.938 -8.551 8.506 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.276 -11.367 7.329 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -1.950 -10.812 7.566 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.409 -11.344 5.956 1.00 0.00 H new ATOM 93 N ILE A 43 -0.510 -6.551 3.787 1.00 0.00 N ATOM 94 CA ILE A 43 0.613 -6.139 2.962 1.00 0.00 C ATOM 95 C ILE A 43 1.000 -4.702 3.315 1.00 0.00 C ATOM 96 O ILE A 43 2.176 -4.345 3.280 1.00 0.00 O ATOM 97 CB ILE A 43 0.291 -6.342 1.480 1.00 0.00 C ATOM 98 CG1 ILE A 43 -0.285 -7.738 1.230 1.00 0.00 C ATOM 99 CG2 ILE A 43 1.518 -6.065 0.609 1.00 0.00 C ATOM 100 CD1 ILE A 43 -1.424 -7.686 0.210 1.00 0.00 C ATOM 0 H ILE A 43 -1.370 -6.742 3.273 1.00 0.00 H new ATOM 0 HA ILE A 43 1.484 -6.763 3.165 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.476 -5.621 1.196 1.00 0.00 H new ATOM 0 HG12 ILE A 43 0.502 -8.401 0.869 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -0.650 -8.158 2.167 1.00 0.00 H new ATOM 0 HG21 ILE A 43 1.262 -6.217 -0.440 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.845 -5.036 0.757 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.323 -6.745 0.888 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -1.816 -8.691 0.050 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -2.219 -7.042 0.585 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -1.050 -7.288 -0.733 1.00 0.00 H new ATOM 112 N ASP A 44 -0.013 -3.915 3.648 1.00 0.00 N ATOM 113 CA ASP A 44 0.207 -2.524 4.008 1.00 0.00 C ATOM 114 C ASP A 44 1.338 -2.440 5.035 1.00 0.00 C ATOM 115 O ASP A 44 2.116 -1.488 5.030 1.00 0.00 O ATOM 116 CB ASP A 44 -1.048 -1.913 4.635 1.00 0.00 C ATOM 117 CG ASP A 44 -1.332 -0.464 4.232 1.00 0.00 C ATOM 118 OD1 ASP A 44 -0.347 0.243 3.927 1.00 0.00 O ATOM 119 OD2 ASP A 44 -2.527 -0.098 4.237 1.00 0.00 O ATOM 0 H ASP A 44 -0.988 -4.214 3.676 1.00 0.00 H new ATOM 0 HA ASP A 44 0.460 -1.976 3.100 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -1.907 -2.525 4.362 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -0.954 -1.961 5.720 1.00 0.00 H new ATOM 124 N ARG A 45 1.392 -3.449 5.892 1.00 0.00 N ATOM 125 CA ARG A 45 2.414 -3.502 6.923 1.00 0.00 C ATOM 126 C ARG A 45 3.728 -4.028 6.341 1.00 0.00 C ATOM 127 O ARG A 45 4.804 -3.731 6.860 1.00 0.00 O ATOM 128 CB ARG A 45 1.982 -4.401 8.083 1.00 0.00 C ATOM 129 CG ARG A 45 0.986 -3.680 8.994 1.00 0.00 C ATOM 130 CD ARG A 45 -0.399 -4.324 8.911 1.00 0.00 C ATOM 131 NE ARG A 45 -1.137 -4.100 10.174 1.00 0.00 N ATOM 132 CZ ARG A 45 -0.794 -4.641 11.351 1.00 0.00 C ATOM 133 NH1 ARG A 45 0.278 -5.441 11.434 1.00 0.00 N ATOM 134 NH2 ARG A 45 -1.523 -4.383 12.445 1.00 0.00 N ATOM 0 H ARG A 45 0.744 -4.237 5.893 1.00 0.00 H new ATOM 0 HA ARG A 45 2.558 -2.489 7.299 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.529 -5.312 7.692 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.856 -4.702 8.660 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.343 -3.708 10.023 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.920 -2.630 8.708 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.956 -3.902 8.075 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.301 -5.393 8.722 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.958 -3.496 10.147 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.833 -5.638 10.601 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.539 -5.853 12.330 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.339 -3.775 12.382 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.262 -4.795 13.341 1.00 0.00 H new ATOM 148 N ILE A 46 3.598 -4.799 5.272 1.00 0.00 N ATOM 149 CA ILE A 46 4.762 -5.369 4.615 1.00 0.00 C ATOM 150 C ILE A 46 5.337 -4.348 3.631 1.00 0.00 C ATOM 151 O ILE A 46 6.524 -4.390 3.311 1.00 0.00 O ATOM 152 CB ILE A 46 4.410 -6.712 3.972 1.00 0.00 C ATOM 153 CG1 ILE A 46 3.517 -7.544 4.894 1.00 0.00 C ATOM 154 CG2 ILE A 46 5.673 -7.471 3.560 1.00 0.00 C ATOM 155 CD1 ILE A 46 4.338 -8.202 6.006 1.00 0.00 C ATOM 0 H ILE A 46 2.705 -5.042 4.844 1.00 0.00 H new ATOM 0 HA ILE A 46 5.543 -5.586 5.344 1.00 0.00 H new ATOM 0 HB ILE A 46 3.841 -6.516 3.063 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.748 -6.908 5.333 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.004 -8.311 4.314 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.394 -8.422 3.106 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.236 -6.877 2.841 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.289 -7.656 4.440 1.00 0.00 H new ATOM 0 HD11 ILE A 46 3.679 -8.787 6.647 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.090 -8.856 5.565 1.00 0.00 H new ATOM 0 HD13 ILE A 46 4.831 -7.432 6.599 1.00 0.00 H new ATOM 167 N THR A 47 4.469 -3.456 3.178 1.00 0.00 N ATOM 168 CA THR A 47 4.876 -2.426 2.237 1.00 0.00 C ATOM 169 C THR A 47 4.856 -1.052 2.909 1.00 0.00 C ATOM 170 O THR A 47 5.236 -0.053 2.299 1.00 0.00 O ATOM 171 CB THR A 47 3.963 -2.517 1.013 1.00 0.00 C ATOM 172 OG1 THR A 47 4.670 -1.808 -0.001 1.00 0.00 O ATOM 173 CG2 THR A 47 2.667 -1.723 1.188 1.00 0.00 C ATOM 0 H THR A 47 3.485 -3.425 3.445 1.00 0.00 H new ATOM 0 HA THR A 47 5.904 -2.576 1.906 1.00 0.00 H new ATOM 0 HB THR A 47 3.724 -3.562 0.816 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.087 -1.011 0.387 1.00 0.00 H new ATOM 0 HG21 THR A 47 2.056 -1.822 0.291 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.117 -2.109 2.046 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.904 -0.672 1.352 1.00 0.00 H new ATOM 181 N GLU A 48 4.410 -1.045 4.156 1.00 0.00 N ATOM 182 CA GLU A 48 4.336 0.191 4.918 1.00 0.00 C ATOM 183 C GLU A 48 5.530 1.089 4.588 1.00 0.00 C ATOM 184 O GLU A 48 5.374 2.298 4.420 1.00 0.00 O ATOM 185 CB GLU A 48 4.262 -0.094 6.419 1.00 0.00 C ATOM 186 CG GLU A 48 5.559 -0.734 6.921 1.00 0.00 C ATOM 187 CD GLU A 48 5.474 -1.043 8.417 1.00 0.00 C ATOM 188 OE1 GLU A 48 5.027 -0.142 9.158 1.00 0.00 O ATOM 189 OE2 GLU A 48 5.859 -2.174 8.785 1.00 0.00 O ATOM 0 H GLU A 48 4.096 -1.875 4.658 1.00 0.00 H new ATOM 0 HA GLU A 48 3.423 0.715 4.636 1.00 0.00 H new ATOM 0 HB2 GLU A 48 4.077 0.834 6.960 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.422 -0.757 6.626 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.754 -1.652 6.367 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.397 -0.063 6.732 1.00 0.00 H new ATOM 196 N ARG A 49 6.696 0.465 4.507 1.00 0.00 N ATOM 197 CA ARG A 49 7.915 1.193 4.201 1.00 0.00 C ATOM 198 C ARG A 49 7.643 2.261 3.140 1.00 0.00 C ATOM 199 O ARG A 49 8.308 3.296 3.112 1.00 0.00 O ATOM 200 CB ARG A 49 9.008 0.249 3.695 1.00 0.00 C ATOM 201 CG ARG A 49 8.567 -0.467 2.417 1.00 0.00 C ATOM 202 CD ARG A 49 9.403 -0.015 1.218 1.00 0.00 C ATOM 203 NE ARG A 49 10.586 -0.891 1.067 1.00 0.00 N ATOM 204 CZ ARG A 49 11.548 -0.703 0.154 1.00 0.00 C ATOM 205 NH1 ARG A 49 11.473 0.332 -0.695 1.00 0.00 N ATOM 206 NH2 ARG A 49 12.585 -1.549 0.089 1.00 0.00 N ATOM 0 H ARG A 49 6.822 -0.537 4.648 1.00 0.00 H new ATOM 0 HA ARG A 49 8.257 1.668 5.121 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.921 0.813 3.503 1.00 0.00 H new ATOM 0 HB3 ARG A 49 9.244 -0.486 4.465 1.00 0.00 H new ATOM 0 HG2 ARG A 49 8.665 -1.545 2.548 1.00 0.00 H new ATOM 0 HG3 ARG A 49 7.513 -0.264 2.227 1.00 0.00 H new ATOM 0 HD2 ARG A 49 8.799 -0.046 0.311 1.00 0.00 H new ATOM 0 HD3 ARG A 49 9.721 1.019 1.355 1.00 0.00 H new ATOM 0 HE ARG A 49 10.674 -1.688 1.698 1.00 0.00 H new ATOM 0 HH11 ARG A 49 10.684 0.976 -0.646 1.00 0.00 H new ATOM 0 HH12 ARG A 49 12.205 0.475 -1.390 1.00 0.00 H new ATOM 0 HH21 ARG A 49 12.642 -2.336 0.735 1.00 0.00 H new ATOM 0 HH22 ARG A 49 13.317 -1.406 -0.606 1.00 0.00 H new ATOM 220 N ALA A 50 6.666 1.974 2.294 1.00 0.00 N ATOM 221 CA ALA A 50 6.298 2.897 1.234 1.00 0.00 C ATOM 222 C ALA A 50 5.635 4.133 1.847 1.00 0.00 C ATOM 223 O ALA A 50 6.209 5.220 1.835 1.00 0.00 O ATOM 224 CB ALA A 50 5.389 2.186 0.229 1.00 0.00 C ATOM 0 H ALA A 50 6.117 1.115 2.321 1.00 0.00 H new ATOM 0 HA ALA A 50 7.183 3.231 0.693 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.113 2.879 -0.566 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.917 1.334 -0.199 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.489 1.838 0.735 1.00 0.00 H new ATOM 230 N GLU A 51 4.435 3.924 2.369 1.00 0.00 N ATOM 231 CA GLU A 51 3.688 5.007 2.985 1.00 0.00 C ATOM 232 C GLU A 51 4.487 5.611 4.142 1.00 0.00 C ATOM 233 O GLU A 51 4.177 6.706 4.609 1.00 0.00 O ATOM 234 CB GLU A 51 2.315 4.525 3.460 1.00 0.00 C ATOM 235 CG GLU A 51 2.452 3.523 4.607 1.00 0.00 C ATOM 236 CD GLU A 51 1.733 4.023 5.861 1.00 0.00 C ATOM 237 OE1 GLU A 51 2.189 5.053 6.404 1.00 0.00 O ATOM 238 OE2 GLU A 51 0.744 3.365 6.249 1.00 0.00 O ATOM 0 H GLU A 51 3.962 3.020 2.378 1.00 0.00 H new ATOM 0 HA GLU A 51 3.526 5.783 2.237 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.719 5.378 3.786 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.781 4.062 2.630 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.038 2.561 4.305 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.507 3.361 4.829 1.00 0.00 H new ATOM 245 N ASP A 52 5.500 4.872 4.570 1.00 0.00 N ATOM 246 CA ASP A 52 6.345 5.321 5.663 1.00 0.00 C ATOM 247 C ASP A 52 7.465 6.203 5.106 1.00 0.00 C ATOM 248 O ASP A 52 8.623 6.062 5.496 1.00 0.00 O ATOM 249 CB ASP A 52 6.990 4.136 6.383 1.00 0.00 C ATOM 250 CG ASP A 52 7.531 4.445 7.781 1.00 0.00 C ATOM 251 OD1 ASP A 52 6.836 5.189 8.506 1.00 0.00 O ATOM 252 OD2 ASP A 52 8.627 3.930 8.092 1.00 0.00 O ATOM 0 H ASP A 52 5.755 3.965 4.179 1.00 0.00 H new ATOM 0 HA ASP A 52 5.722 5.874 6.366 1.00 0.00 H new ATOM 0 HB2 ASP A 52 6.255 3.335 6.463 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.807 3.758 5.769 1.00 0.00 H new ATOM 257 N SER A 53 7.080 7.093 4.203 1.00 0.00 N ATOM 258 CA SER A 53 8.037 7.997 3.589 1.00 0.00 C ATOM 259 C SER A 53 7.471 8.547 2.278 1.00 0.00 C ATOM 260 O SER A 53 7.842 9.638 1.847 1.00 0.00 O ATOM 261 CB SER A 53 9.374 7.296 3.336 1.00 0.00 C ATOM 262 OG SER A 53 10.126 7.934 2.308 1.00 0.00 O ATOM 0 H SER A 53 6.119 7.207 3.882 1.00 0.00 H new ATOM 0 HA SER A 53 8.215 8.824 4.276 1.00 0.00 H new ATOM 0 HB2 SER A 53 9.957 7.284 4.257 1.00 0.00 H new ATOM 0 HB3 SER A 53 9.192 6.257 3.060 1.00 0.00 H new ATOM 0 HG SER A 53 10.972 7.457 2.178 1.00 0.00 H new ATOM 268 N GLY A 54 6.582 7.767 1.681 1.00 0.00 N ATOM 269 CA GLY A 54 5.961 8.163 0.429 1.00 0.00 C ATOM 270 C GLY A 54 6.017 7.027 -0.594 1.00 0.00 C ATOM 271 O GLY A 54 6.984 6.910 -1.345 1.00 0.00 O ATOM 0 H GLY A 54 6.277 6.863 2.041 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.924 8.446 0.607 1.00 0.00 H new ATOM 0 HA3 GLY A 54 6.467 9.042 0.030 1.00 0.00 H new ATOM 275 N ASN A 55 4.967 6.219 -0.592 1.00 0.00 N ATOM 276 CA ASN A 55 4.884 5.096 -1.510 1.00 0.00 C ATOM 277 C ASN A 55 5.422 5.521 -2.878 1.00 0.00 C ATOM 278 O ASN A 55 5.964 4.701 -3.618 1.00 0.00 O ATOM 279 CB ASN A 55 3.436 4.639 -1.693 1.00 0.00 C ATOM 280 CG ASN A 55 3.344 3.499 -2.709 1.00 0.00 C ATOM 281 OD1 ASN A 55 4.049 2.506 -2.632 1.00 0.00 O ATOM 282 ND2 ASN A 55 2.439 3.696 -3.663 1.00 0.00 N ATOM 0 H ASN A 55 4.166 6.320 0.031 1.00 0.00 H new ATOM 0 HA ASN A 55 5.470 4.277 -1.094 1.00 0.00 H new ATOM 0 HB2 ASN A 55 3.031 4.311 -0.736 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.826 5.478 -2.027 1.00 0.00 H new ATOM 0 HD21 ASN A 55 2.302 2.993 -4.389 1.00 0.00 H new ATOM 0 HD22 ASN A 55 1.882 4.550 -3.669 1.00 0.00 H new ATOM 289 N GLU A 56 5.254 6.802 -3.172 1.00 0.00 N ATOM 290 CA GLU A 56 5.716 7.345 -4.438 1.00 0.00 C ATOM 291 C GLU A 56 7.210 7.669 -4.364 1.00 0.00 C ATOM 292 O GLU A 56 7.630 8.767 -4.723 1.00 0.00 O ATOM 293 CB GLU A 56 4.907 8.583 -4.832 1.00 0.00 C ATOM 294 CG GLU A 56 3.404 8.304 -4.749 1.00 0.00 C ATOM 295 CD GLU A 56 2.645 9.066 -5.836 1.00 0.00 C ATOM 296 OE1 GLU A 56 2.903 10.283 -5.963 1.00 0.00 O ATOM 297 OE2 GLU A 56 1.822 8.415 -6.517 1.00 0.00 O ATOM 0 H GLU A 56 4.805 7.479 -2.556 1.00 0.00 H new ATOM 0 HA GLU A 56 5.565 6.591 -5.210 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.163 9.414 -4.175 1.00 0.00 H new ATOM 0 HB3 GLU A 56 5.169 8.886 -5.846 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.223 7.234 -4.855 1.00 0.00 H new ATOM 0 HG3 GLU A 56 3.030 8.595 -3.767 1.00 0.00 H new ATOM 304 N SER A 57 7.971 6.691 -3.894 1.00 0.00 N ATOM 305 CA SER A 57 9.409 6.858 -3.768 1.00 0.00 C ATOM 306 C SER A 57 10.127 5.596 -4.252 1.00 0.00 C ATOM 307 O SER A 57 11.115 5.681 -4.979 1.00 0.00 O ATOM 308 CB SER A 57 9.803 7.170 -2.323 1.00 0.00 C ATOM 309 OG SER A 57 11.006 7.929 -2.249 1.00 0.00 O ATOM 0 H SER A 57 7.619 5.781 -3.596 1.00 0.00 H new ATOM 0 HA SER A 57 9.711 7.702 -4.389 1.00 0.00 H new ATOM 0 HB2 SER A 57 8.997 7.721 -1.838 1.00 0.00 H new ATOM 0 HB3 SER A 57 9.928 6.238 -1.772 1.00 0.00 H new ATOM 0 HG SER A 57 11.222 8.109 -1.310 1.00 0.00 H new ATOM 315 N GLU A 58 9.601 4.456 -3.830 1.00 0.00 N ATOM 316 CA GLU A 58 10.179 3.179 -4.212 1.00 0.00 C ATOM 317 C GLU A 58 9.078 2.133 -4.401 1.00 0.00 C ATOM 318 O GLU A 58 9.333 0.934 -4.307 1.00 0.00 O ATOM 319 CB GLU A 58 11.207 2.712 -3.179 1.00 0.00 C ATOM 320 CG GLU A 58 12.524 2.322 -3.854 1.00 0.00 C ATOM 321 CD GLU A 58 13.723 2.811 -3.039 1.00 0.00 C ATOM 322 OE1 GLU A 58 13.614 2.779 -1.794 1.00 0.00 O ATOM 323 OE2 GLU A 58 14.722 3.204 -3.679 1.00 0.00 O ATOM 0 H GLU A 58 8.781 4.390 -3.227 1.00 0.00 H new ATOM 0 HA GLU A 58 10.699 3.307 -5.162 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.387 3.506 -2.455 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.811 1.860 -2.626 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.573 1.239 -3.966 1.00 0.00 H new ATOM 0 HG3 GLU A 58 12.563 2.748 -4.857 1.00 0.00 H new ATOM 330 N GLY A 59 7.877 2.626 -4.664 1.00 0.00 N ATOM 331 CA GLY A 59 6.736 1.750 -4.868 1.00 0.00 C ATOM 332 C GLY A 59 7.145 0.484 -5.623 1.00 0.00 C ATOM 333 O GLY A 59 7.555 -0.503 -5.012 1.00 0.00 O ATOM 0 H GLY A 59 7.669 3.622 -4.741 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.304 1.480 -3.905 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.963 2.278 -5.427 1.00 0.00 H new ATOM 337 N ASP A 60 7.020 0.552 -6.940 1.00 0.00 N ATOM 338 CA ASP A 60 7.372 -0.576 -7.785 1.00 0.00 C ATOM 339 C ASP A 60 6.413 -1.736 -7.505 1.00 0.00 C ATOM 340 O ASP A 60 5.517 -2.010 -8.302 1.00 0.00 O ATOM 341 CB ASP A 60 8.794 -1.059 -7.495 1.00 0.00 C ATOM 342 CG ASP A 60 9.823 -0.726 -8.577 1.00 0.00 C ATOM 343 OD1 ASP A 60 9.455 -0.845 -9.766 1.00 0.00 O ATOM 344 OD2 ASP A 60 10.954 -0.360 -8.191 1.00 0.00 O ATOM 0 H ASP A 60 6.680 1.371 -7.443 1.00 0.00 H new ATOM 0 HA ASP A 60 7.306 -0.253 -8.824 1.00 0.00 H new ATOM 0 HB2 ASP A 60 9.125 -0.622 -6.553 1.00 0.00 H new ATOM 0 HB3 ASP A 60 8.773 -2.140 -7.355 1.00 0.00 H new ATOM 349 N GLN A 61 6.634 -2.384 -6.372 1.00 0.00 N ATOM 350 CA GLN A 61 5.801 -3.507 -5.977 1.00 0.00 C ATOM 351 C GLN A 61 4.338 -3.235 -6.334 1.00 0.00 C ATOM 352 O GLN A 61 3.606 -4.149 -6.709 1.00 0.00 O ATOM 353 CB GLN A 61 5.954 -3.806 -4.485 1.00 0.00 C ATOM 354 CG GLN A 61 4.951 -4.869 -4.032 1.00 0.00 C ATOM 355 CD GLN A 61 5.669 -6.087 -3.446 1.00 0.00 C ATOM 356 OE1 GLN A 61 5.844 -6.218 -2.245 1.00 0.00 O ATOM 357 NE2 GLN A 61 6.074 -6.967 -4.357 1.00 0.00 N ATOM 0 H GLN A 61 7.378 -2.153 -5.714 1.00 0.00 H new ATOM 0 HA GLN A 61 6.131 -4.389 -6.526 1.00 0.00 H new ATOM 0 HB2 GLN A 61 6.969 -4.148 -4.281 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.805 -2.892 -3.910 1.00 0.00 H new ATOM 0 HG2 GLN A 61 4.279 -4.445 -3.286 1.00 0.00 H new ATOM 0 HG3 GLN A 61 4.336 -5.177 -4.877 1.00 0.00 H new ATOM 0 HE21 GLN A 61 5.895 -6.796 -5.346 1.00 0.00 H new ATOM 0 HE22 GLN A 61 6.564 -7.813 -4.066 1.00 0.00 H new ATOM 366 N GLU A 62 3.957 -1.972 -6.206 1.00 0.00 N ATOM 367 CA GLU A 62 2.595 -1.568 -6.510 1.00 0.00 C ATOM 368 C GLU A 62 2.263 -1.877 -7.971 1.00 0.00 C ATOM 369 O GLU A 62 2.777 -2.841 -8.537 1.00 0.00 O ATOM 370 CB GLU A 62 2.382 -0.084 -6.202 1.00 0.00 C ATOM 371 CG GLU A 62 3.115 0.797 -7.215 1.00 0.00 C ATOM 372 CD GLU A 62 3.602 2.093 -6.563 1.00 0.00 C ATOM 373 OE1 GLU A 62 3.746 2.084 -5.322 1.00 0.00 O ATOM 374 OE2 GLU A 62 3.820 3.063 -7.321 1.00 0.00 O ATOM 0 H GLU A 62 4.567 -1.216 -5.896 1.00 0.00 H new ATOM 0 HA GLU A 62 1.917 -2.139 -5.875 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.317 0.145 -6.219 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.740 0.137 -5.196 1.00 0.00 H new ATOM 0 HG2 GLU A 62 3.964 0.253 -7.629 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.450 1.031 -8.047 1.00 0.00 H new ATOM 381 N GLU A 63 1.407 -1.041 -8.540 1.00 0.00 N ATOM 382 CA GLU A 63 1.001 -1.214 -9.925 1.00 0.00 C ATOM 383 C GLU A 63 0.059 -2.412 -10.057 1.00 0.00 C ATOM 384 O GLU A 63 -1.067 -2.272 -10.532 1.00 0.00 O ATOM 385 CB GLU A 63 2.219 -1.370 -10.838 1.00 0.00 C ATOM 386 CG GLU A 63 1.906 -0.888 -12.256 1.00 0.00 C ATOM 387 CD GLU A 63 3.147 -0.967 -13.148 1.00 0.00 C ATOM 388 OE1 GLU A 63 4.017 -0.084 -12.989 1.00 0.00 O ATOM 389 OE2 GLU A 63 3.196 -1.909 -13.969 1.00 0.00 O ATOM 0 H GLU A 63 0.983 -0.242 -8.068 1.00 0.00 H new ATOM 0 HA GLU A 63 0.464 -0.319 -10.240 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.057 -0.802 -10.433 1.00 0.00 H new ATOM 0 HB3 GLU A 63 2.526 -2.415 -10.865 1.00 0.00 H new ATOM 0 HG2 GLU A 63 1.108 -1.495 -12.683 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.542 0.139 -12.223 1.00 0.00 H new ATOM 396 N LEU A 64 0.555 -3.563 -9.627 1.00 0.00 N ATOM 397 CA LEU A 64 -0.229 -4.786 -9.691 1.00 0.00 C ATOM 398 C LEU A 64 -0.618 -5.211 -8.274 1.00 0.00 C ATOM 399 O LEU A 64 -1.381 -6.160 -8.094 1.00 0.00 O ATOM 400 CB LEU A 64 0.525 -5.864 -10.472 1.00 0.00 C ATOM 401 CG LEU A 64 1.661 -6.564 -9.724 1.00 0.00 C ATOM 402 CD1 LEU A 64 1.856 -7.993 -10.234 1.00 0.00 C ATOM 403 CD2 LEU A 64 2.953 -5.746 -9.800 1.00 0.00 C ATOM 0 H LEU A 64 1.489 -3.675 -9.233 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.156 -4.617 -10.239 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.192 -6.620 -10.793 1.00 0.00 H new ATOM 0 HB3 LEU A 64 0.936 -5.411 -11.374 1.00 0.00 H new ATOM 0 HG LEU A 64 1.385 -6.634 -8.672 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.670 -8.467 -9.685 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.938 -8.561 -10.085 1.00 0.00 H new ATOM 0 HD13 LEU A 64 2.100 -7.970 -11.296 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.745 -6.266 -9.260 1.00 0.00 H new ATOM 0 HD22 LEU A 64 3.245 -5.623 -10.843 1.00 0.00 H new ATOM 0 HD23 LEU A 64 2.790 -4.766 -9.351 1.00 0.00 H new ATOM 415 N SER A 65 -0.077 -4.489 -7.304 1.00 0.00 N ATOM 416 CA SER A 65 -0.359 -4.780 -5.908 1.00 0.00 C ATOM 417 C SER A 65 -1.231 -3.676 -5.309 1.00 0.00 C ATOM 418 O SER A 65 -2.011 -3.925 -4.391 1.00 0.00 O ATOM 419 CB SER A 65 0.935 -4.929 -5.105 1.00 0.00 C ATOM 420 OG SER A 65 1.336 -6.292 -4.986 1.00 0.00 O ATOM 0 H SER A 65 0.555 -3.703 -7.457 1.00 0.00 H new ATOM 0 HA SER A 65 -0.898 -5.726 -5.858 1.00 0.00 H new ATOM 0 HB2 SER A 65 1.729 -4.358 -5.587 1.00 0.00 H new ATOM 0 HB3 SER A 65 0.796 -4.504 -4.111 1.00 0.00 H new ATOM 0 HG SER A 65 2.167 -6.345 -4.468 1.00 0.00 H new ATOM 426 N ALA A 66 -1.070 -2.478 -5.853 1.00 0.00 N ATOM 427 CA ALA A 66 -1.834 -1.334 -5.383 1.00 0.00 C ATOM 428 C ALA A 66 -3.167 -1.275 -6.132 1.00 0.00 C ATOM 429 O ALA A 66 -3.986 -0.392 -5.879 1.00 0.00 O ATOM 430 CB ALA A 66 -1.007 -0.060 -5.563 1.00 0.00 C ATOM 0 H ALA A 66 -0.422 -2.275 -6.614 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.057 -1.431 -4.320 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -1.579 0.798 -5.211 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -0.084 -0.141 -4.989 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -0.767 0.072 -6.618 1.00 0.00 H new ATOM 436 N LEU A 67 -3.343 -2.225 -7.038 1.00 0.00 N ATOM 437 CA LEU A 67 -4.563 -2.291 -7.825 1.00 0.00 C ATOM 438 C LEU A 67 -5.390 -3.498 -7.376 1.00 0.00 C ATOM 439 O LEU A 67 -6.607 -3.401 -7.226 1.00 0.00 O ATOM 440 CB LEU A 67 -4.237 -2.292 -9.320 1.00 0.00 C ATOM 441 CG LEU A 67 -4.913 -1.202 -10.154 1.00 0.00 C ATOM 442 CD1 LEU A 67 -6.428 -1.208 -9.939 1.00 0.00 C ATOM 443 CD2 LEU A 67 -4.299 0.170 -9.866 1.00 0.00 C ATOM 0 H LEU A 67 -2.662 -2.955 -7.245 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.174 -1.404 -7.656 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.158 -2.194 -9.436 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.515 -3.262 -9.732 1.00 0.00 H new ATOM 0 HG LEU A 67 -4.736 -1.419 -11.207 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -6.884 -0.424 -10.543 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -6.834 -2.176 -10.234 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -6.647 -1.029 -8.886 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -4.798 0.926 -10.472 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -4.424 0.410 -8.810 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.237 0.152 -10.110 1.00 0.00 H new ATOM 455 N VAL A 68 -4.695 -4.608 -7.173 1.00 0.00 N ATOM 456 CA VAL A 68 -5.350 -5.832 -6.743 1.00 0.00 C ATOM 457 C VAL A 68 -5.794 -5.684 -5.287 1.00 0.00 C ATOM 458 O VAL A 68 -6.805 -6.256 -4.882 1.00 0.00 O ATOM 459 CB VAL A 68 -4.421 -7.028 -6.967 1.00 0.00 C ATOM 460 CG1 VAL A 68 -3.198 -6.951 -6.051 1.00 0.00 C ATOM 461 CG2 VAL A 68 -5.170 -8.348 -6.772 1.00 0.00 C ATOM 0 H VAL A 68 -3.686 -4.685 -7.298 1.00 0.00 H new ATOM 0 HA VAL A 68 -6.245 -6.016 -7.338 1.00 0.00 H new ATOM 0 HB VAL A 68 -4.070 -6.991 -7.998 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -2.554 -7.812 -6.230 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -2.645 -6.035 -6.259 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -3.522 -6.951 -5.010 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -4.487 -9.182 -6.937 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -5.563 -8.397 -5.757 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -5.994 -8.407 -7.483 1.00 0.00 H new ATOM 471 N GLU A 69 -5.017 -4.915 -4.540 1.00 0.00 N ATOM 472 CA GLU A 69 -5.317 -4.685 -3.137 1.00 0.00 C ATOM 473 C GLU A 69 -5.823 -3.256 -2.930 1.00 0.00 C ATOM 474 O GLU A 69 -7.020 -3.038 -2.743 1.00 0.00 O ATOM 475 CB GLU A 69 -4.095 -4.966 -2.261 1.00 0.00 C ATOM 476 CG GLU A 69 -3.559 -6.378 -2.504 1.00 0.00 C ATOM 477 CD GLU A 69 -3.772 -7.264 -1.274 1.00 0.00 C ATOM 478 OE1 GLU A 69 -3.803 -6.694 -0.162 1.00 0.00 O ATOM 479 OE2 GLU A 69 -3.899 -8.491 -1.475 1.00 0.00 O ATOM 0 H GLU A 69 -4.179 -4.443 -4.880 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.105 -5.376 -2.836 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -3.315 -4.235 -2.474 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -4.362 -4.850 -1.211 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -4.061 -6.818 -3.365 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -2.497 -6.331 -2.744 1.00 0.00 H new ATOM 486 N ARG A 70 -4.888 -2.319 -2.971 1.00 0.00 N ATOM 487 CA ARG A 70 -5.224 -0.917 -2.791 1.00 0.00 C ATOM 488 C ARG A 70 -6.184 -0.456 -3.889 1.00 0.00 C ATOM 489 O ARG A 70 -6.645 -1.263 -4.694 1.00 0.00 O ATOM 490 CB ARG A 70 -3.969 -0.041 -2.819 1.00 0.00 C ATOM 491 CG ARG A 70 -3.037 -0.380 -1.654 1.00 0.00 C ATOM 492 CD ARG A 70 -3.592 0.159 -0.334 1.00 0.00 C ATOM 493 NE ARG A 70 -3.381 -0.831 0.746 1.00 0.00 N ATOM 494 CZ ARG A 70 -4.052 -0.832 1.906 1.00 0.00 C ATOM 495 NH1 ARG A 70 -4.980 0.105 2.144 1.00 0.00 N ATOM 496 NH2 ARG A 70 -3.794 -1.770 2.828 1.00 0.00 N ATOM 0 H ARG A 70 -3.897 -2.503 -3.126 1.00 0.00 H new ATOM 0 HA ARG A 70 -5.703 -0.814 -1.818 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -3.443 -0.183 -3.763 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -4.254 1.010 -2.768 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -2.912 -1.461 -1.586 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -2.050 0.044 -1.838 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -3.100 1.098 -0.079 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.655 0.375 -0.438 1.00 0.00 H new ATOM 0 HE ARG A 70 -2.681 -1.558 0.598 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -5.176 0.819 1.442 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -5.491 0.104 3.027 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -3.087 -2.483 2.647 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -4.304 -1.771 3.711 1.00 0.00 H new ATOM 510 N GLY A 71 -6.457 0.841 -3.886 1.00 0.00 N ATOM 511 CA GLY A 71 -7.355 1.419 -4.871 1.00 0.00 C ATOM 512 C GLY A 71 -7.412 2.942 -4.734 1.00 0.00 C ATOM 513 O GLY A 71 -7.488 3.656 -5.733 1.00 0.00 O ATOM 0 H GLY A 71 -6.072 1.508 -3.217 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.021 1.153 -5.874 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -8.354 1.001 -4.747 1.00 0.00 H new ATOM 517 N HIS A 72 -7.374 3.394 -3.489 1.00 0.00 N ATOM 518 CA HIS A 72 -7.420 4.819 -3.208 1.00 0.00 C ATOM 519 C HIS A 72 -6.097 5.466 -3.620 1.00 0.00 C ATOM 520 O HIS A 72 -5.981 6.691 -3.640 1.00 0.00 O ATOM 521 CB HIS A 72 -7.773 5.072 -1.741 1.00 0.00 C ATOM 522 CG HIS A 72 -7.144 4.092 -0.780 1.00 0.00 C ATOM 523 ND1 HIS A 72 -7.780 3.656 0.369 1.00 0.00 N ATOM 524 CD2 HIS A 72 -5.932 3.468 -0.810 1.00 0.00 C ATOM 525 CE1 HIS A 72 -6.977 2.809 0.996 1.00 0.00 C ATOM 526 NE2 HIS A 72 -5.831 2.694 0.264 1.00 0.00 N ATOM 0 H HIS A 72 -7.312 2.798 -2.663 1.00 0.00 H new ATOM 0 HA HIS A 72 -8.210 5.284 -3.797 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -7.460 6.081 -1.472 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -8.856 5.033 -1.627 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -8.709 3.939 0.680 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.181 3.584 -1.578 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -7.192 2.299 1.924 1.00 0.00 H new ATOM 534 N LEU A 73 -5.132 4.616 -3.939 1.00 0.00 N ATOM 535 CA LEU A 73 -3.822 5.090 -4.349 1.00 0.00 C ATOM 536 C LEU A 73 -3.374 6.213 -3.411 1.00 0.00 C ATOM 537 O LEU A 73 -2.728 7.167 -3.843 1.00 0.00 O ATOM 538 CB LEU A 73 -3.834 5.491 -5.825 1.00 0.00 C ATOM 539 CG LEU A 73 -4.814 4.727 -6.719 1.00 0.00 C ATOM 540 CD1 LEU A 73 -4.726 5.211 -8.168 1.00 0.00 C ATOM 541 CD2 LEU A 73 -4.597 3.217 -6.605 1.00 0.00 C ATOM 0 H LEU A 73 -5.232 3.601 -3.922 1.00 0.00 H new ATOM 0 HA LEU A 73 -3.085 4.291 -4.266 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -4.066 6.554 -5.891 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -2.829 5.359 -6.225 1.00 0.00 H new ATOM 0 HG LEU A 73 -5.826 4.934 -6.371 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -5.432 4.652 -8.782 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -4.968 6.273 -8.212 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -3.715 5.053 -8.544 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -5.306 2.698 -7.250 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -3.580 2.971 -6.912 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -4.750 2.904 -5.572 1.00 0.00 H new ATOM 553 N ALA A 74 -3.734 6.062 -2.145 1.00 0.00 N ATOM 554 CA ALA A 74 -3.378 7.052 -1.142 1.00 0.00 C ATOM 555 C ALA A 74 -2.837 6.341 0.100 1.00 0.00 C ATOM 556 O ALA A 74 -3.432 6.420 1.173 1.00 0.00 O ATOM 557 CB ALA A 74 -4.595 7.924 -0.831 1.00 0.00 C ATOM 0 H ALA A 74 -4.269 5.269 -1.790 1.00 0.00 H new ATOM 0 HA ALA A 74 -2.592 7.710 -1.514 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.328 8.666 -0.079 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -4.922 8.429 -1.740 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.404 7.299 -0.453 1.00 0.00 H new ATOM 563 N PRO A 75 -1.684 5.645 -0.093 1.00 0.00 N ATOM 564 CA PRO A 75 -1.056 4.921 0.999 1.00 0.00 C ATOM 565 C PRO A 75 -0.356 5.881 1.963 1.00 0.00 C ATOM 566 O PRO A 75 -0.375 5.674 3.175 1.00 0.00 O ATOM 567 CB PRO A 75 -0.098 3.951 0.328 1.00 0.00 C ATOM 568 CG PRO A 75 0.118 4.484 -1.080 1.00 0.00 C ATOM 569 CD PRO A 75 -0.951 5.530 -1.350 1.00 0.00 C ATOM 0 HA PRO A 75 -1.776 4.386 1.618 1.00 0.00 H new ATOM 0 HB2 PRO A 75 0.844 3.894 0.873 1.00 0.00 H new ATOM 0 HB3 PRO A 75 -0.515 2.944 0.305 1.00 0.00 H new ATOM 0 HG2 PRO A 75 1.112 4.921 -1.175 1.00 0.00 H new ATOM 0 HG3 PRO A 75 0.054 3.676 -1.808 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -0.508 6.483 -1.639 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -1.608 5.224 -2.165 1.00 0.00 H new ATOM 577 N TRP A 76 0.246 6.912 1.387 1.00 0.00 N ATOM 578 CA TRP A 76 0.951 7.905 2.180 1.00 0.00 C ATOM 579 C TRP A 76 -0.089 8.842 2.798 1.00 0.00 C ATOM 580 O TRP A 76 0.095 9.333 3.910 1.00 0.00 O ATOM 581 CB TRP A 76 1.993 8.642 1.336 1.00 0.00 C ATOM 582 CG TRP A 76 1.393 9.555 0.265 1.00 0.00 C ATOM 583 CD1 TRP A 76 1.044 10.844 0.380 1.00 0.00 C ATOM 584 CD2 TRP A 76 1.085 9.194 -1.098 1.00 0.00 C ATOM 585 NE1 TRP A 76 0.535 11.337 -0.804 1.00 0.00 N ATOM 586 CE2 TRP A 76 0.561 10.302 -1.731 1.00 0.00 C ATOM 587 CE3 TRP A 76 1.244 7.971 -1.774 1.00 0.00 C ATOM 588 CZ2 TRP A 76 0.153 10.299 -3.071 1.00 0.00 C ATOM 589 CZ3 TRP A 76 0.831 7.984 -3.111 1.00 0.00 C ATOM 590 CH2 TRP A 76 0.302 9.091 -3.763 1.00 0.00 C ATOM 0 H TRP A 76 0.260 7.081 0.381 1.00 0.00 H new ATOM 0 HA TRP A 76 1.512 7.429 2.984 1.00 0.00 H new ATOM 0 HB2 TRP A 76 2.624 9.238 1.995 1.00 0.00 H new ATOM 0 HB3 TRP A 76 2.639 7.909 0.853 1.00 0.00 H new ATOM 0 HD1 TRP A 76 1.148 11.424 1.285 1.00 0.00 H new ATOM 0 HE1 TRP A 76 0.201 12.287 -0.969 1.00 0.00 H new ATOM 0 HE3 TRP A 76 1.653 7.091 -1.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 -0.254 11.180 -3.544 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 0.930 7.069 -3.676 1.00 0.00 H new ATOM 0 HH2 TRP A 76 0.007 9.020 -4.799 1.00 0.00 H new ATOM 601 N ASP A 77 -1.160 9.062 2.049 1.00 0.00 N ATOM 602 CA ASP A 77 -2.229 9.932 2.509 1.00 0.00 C ATOM 603 C ASP A 77 -3.515 9.115 2.660 1.00 0.00 C ATOM 604 O ASP A 77 -4.519 9.407 2.013 1.00 0.00 O ATOM 605 CB ASP A 77 -2.498 11.054 1.504 1.00 0.00 C ATOM 606 CG ASP A 77 -3.199 12.285 2.081 1.00 0.00 C ATOM 607 OD1 ASP A 77 -3.268 12.366 3.327 1.00 0.00 O ATOM 608 OD2 ASP A 77 -3.649 13.117 1.264 1.00 0.00 O ATOM 0 H ASP A 77 -1.310 8.653 1.127 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.924 10.366 3.461 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -1.549 11.366 1.068 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -3.106 10.656 0.692 1.00 0.00 H new ATOM 613 N VAL A 78 -3.441 8.109 3.519 1.00 0.00 N ATOM 614 CA VAL A 78 -4.586 7.249 3.764 1.00 0.00 C ATOM 615 C VAL A 78 -5.689 8.058 4.449 1.00 0.00 C ATOM 616 O VAL A 78 -6.868 7.725 4.337 1.00 0.00 O ATOM 617 CB VAL A 78 -4.155 6.022 4.571 1.00 0.00 C ATOM 618 CG1 VAL A 78 -3.204 5.139 3.760 1.00 0.00 C ATOM 619 CG2 VAL A 78 -3.521 6.435 5.900 1.00 0.00 C ATOM 0 H VAL A 78 -2.606 7.870 4.054 1.00 0.00 H new ATOM 0 HA VAL A 78 -4.993 6.877 2.824 1.00 0.00 H new ATOM 0 HB VAL A 78 -5.047 5.437 4.794 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -2.913 4.274 4.356 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -3.705 4.802 2.853 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -2.316 5.711 3.493 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -3.224 5.544 6.454 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -2.644 7.053 5.708 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -4.243 7.003 6.487 1.00 0.00 H new