USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 264 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.515 K(o=-0.51,f=-5.7!) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc=-0.000182 X(o=-0.00018,f=-0.0031) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -17.980 5.185 1.705 1.00 0.00 N ATOM 2 CA ALA A 1 -17.486 4.247 0.653 1.00 0.00 C ATOM 3 C ALA A 1 -18.665 3.649 -0.119 1.00 0.00 C ATOM 4 O ALA A 1 -19.288 2.705 0.327 1.00 0.00 O ATOM 5 CB ALA A 1 -16.726 3.153 1.413 1.00 0.00 C ATOM 0 H1 ALA A 1 -17.171 5.584 2.222 1.00 0.00 H new ATOM 0 H2 ALA A 1 -18.519 5.954 1.259 1.00 0.00 H new ATOM 0 H3 ALA A 1 -18.594 4.671 2.368 1.00 0.00 H new ATOM 0 HA ALA A 1 -16.850 4.747 -0.078 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -16.332 2.424 0.704 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -15.902 3.601 1.968 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -17.403 2.655 2.107 1.00 0.00 H new ATOM 13 N LEU A 2 -18.975 4.187 -1.276 1.00 0.00 N ATOM 14 CA LEU A 2 -20.112 3.649 -2.082 1.00 0.00 C ATOM 15 C LEU A 2 -20.120 4.289 -3.477 1.00 0.00 C ATOM 16 O LEU A 2 -20.724 5.325 -3.684 1.00 0.00 O ATOM 17 CB LEU A 2 -21.382 4.030 -1.307 1.00 0.00 C ATOM 18 CG LEU A 2 -22.447 2.947 -1.498 1.00 0.00 C ATOM 19 CD1 LEU A 2 -23.093 2.621 -0.152 1.00 0.00 C ATOM 20 CD2 LEU A 2 -23.523 3.449 -2.463 1.00 0.00 C ATOM 0 H LEU A 2 -18.486 4.978 -1.696 1.00 0.00 H new ATOM 0 HA LEU A 2 -20.037 2.571 -2.224 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -21.152 4.145 -0.248 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -21.759 4.991 -1.658 1.00 0.00 H new ATOM 0 HG LEU A 2 -21.978 2.052 -1.906 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -23.851 1.850 -0.289 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -22.331 2.262 0.540 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -23.558 3.519 0.255 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -24.280 2.676 -2.598 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -23.988 4.346 -2.054 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -23.068 3.683 -3.426 1.00 0.00 H new ATOM 32 N ALA A 3 -19.456 3.687 -4.430 1.00 0.00 N ATOM 33 CA ALA A 3 -19.427 4.260 -5.809 1.00 0.00 C ATOM 34 C ALA A 3 -18.952 3.202 -6.809 1.00 0.00 C ATOM 35 O ALA A 3 -17.867 2.666 -6.681 1.00 0.00 O ATOM 36 CB ALA A 3 -18.429 5.421 -5.747 1.00 0.00 C ATOM 0 H ALA A 3 -18.931 2.820 -4.312 1.00 0.00 H new ATOM 0 HA ALA A 3 -20.413 4.592 -6.134 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -18.356 5.891 -6.728 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -18.770 6.155 -5.017 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -17.450 5.044 -5.452 1.00 0.00 H new ATOM 42 N ARG A 4 -19.752 2.898 -7.798 1.00 0.00 N ATOM 43 CA ARG A 4 -19.349 1.874 -8.805 1.00 0.00 C ATOM 44 C ARG A 4 -18.587 2.540 -9.955 1.00 0.00 C ATOM 45 O ARG A 4 -19.167 2.945 -10.948 1.00 0.00 O ATOM 46 CB ARG A 4 -20.657 1.250 -9.302 1.00 0.00 C ATOM 47 CG ARG A 4 -20.378 -0.141 -9.882 1.00 0.00 C ATOM 48 CD ARG A 4 -20.383 -0.077 -11.416 1.00 0.00 C ATOM 49 NE ARG A 4 -21.746 -0.545 -11.827 1.00 0.00 N ATOM 50 CZ ARG A 4 -22.045 -0.706 -13.099 1.00 0.00 C ATOM 51 NH1 ARG A 4 -21.154 -0.454 -14.027 1.00 0.00 N ATOM 52 NH2 ARG A 4 -23.236 -1.124 -13.438 1.00 0.00 N ATOM 0 H ARG A 4 -20.669 3.317 -7.951 1.00 0.00 H new ATOM 0 HA ARG A 4 -18.686 1.119 -8.382 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -21.371 1.176 -8.481 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -21.110 1.887 -10.062 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -19.414 -0.506 -9.528 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -21.133 -0.847 -9.536 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -20.193 0.937 -11.768 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -19.605 -0.713 -11.839 1.00 0.00 H new ATOM 0 HE ARG A 4 -22.449 -0.741 -11.114 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -20.222 -0.131 -13.765 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -21.392 -0.581 -15.011 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -23.930 -1.324 -12.718 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -23.471 -1.250 -14.422 1.00 0.00 H new ATOM 66 N CYS A 5 -17.295 2.664 -9.823 1.00 0.00 N ATOM 67 CA CYS A 5 -16.481 3.306 -10.895 1.00 0.00 C ATOM 68 C CYS A 5 -15.132 2.586 -11.042 1.00 0.00 C ATOM 69 O CYS A 5 -14.689 1.913 -10.127 1.00 0.00 O ATOM 70 CB CYS A 5 -16.291 4.755 -10.423 1.00 0.00 C ATOM 71 SG CYS A 5 -14.678 4.957 -9.616 1.00 0.00 S ATOM 0 H CYS A 5 -16.764 2.346 -9.012 1.00 0.00 H new ATOM 0 HA CYS A 5 -16.960 3.259 -11.873 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -16.366 5.433 -11.273 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -17.087 5.025 -9.729 1.00 0.00 H new ATOM 76 N PRO A 6 -14.515 2.751 -12.191 1.00 0.00 N ATOM 77 CA PRO A 6 -13.201 2.108 -12.438 1.00 0.00 C ATOM 78 C PRO A 6 -12.087 2.847 -11.683 1.00 0.00 C ATOM 79 O PRO A 6 -11.338 2.254 -10.929 1.00 0.00 O ATOM 80 CB PRO A 6 -13.024 2.222 -13.951 1.00 0.00 C ATOM 81 CG PRO A 6 -13.869 3.388 -14.365 1.00 0.00 C ATOM 82 CD PRO A 6 -14.977 3.532 -13.349 1.00 0.00 C ATOM 0 HA PRO A 6 -13.155 1.076 -12.091 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -11.978 2.382 -14.213 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -13.342 1.309 -14.453 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -13.270 4.298 -14.410 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -14.281 3.228 -15.361 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -15.140 4.577 -13.084 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -15.922 3.150 -13.735 1.00 0.00 H new ATOM 90 N GLY A 7 -11.979 4.139 -11.865 1.00 0.00 N ATOM 91 CA GLY A 7 -10.921 4.918 -11.150 1.00 0.00 C ATOM 92 C GLY A 7 -11.428 5.311 -9.762 1.00 0.00 C ATOM 93 O GLY A 7 -11.528 6.479 -9.436 1.00 0.00 O ATOM 0 H GLY A 7 -12.579 4.690 -12.479 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.013 4.322 -11.062 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.663 5.810 -11.721 1.00 0.00 H new ATOM 97 N CYS A 8 -11.745 4.347 -8.938 1.00 0.00 N ATOM 98 CA CYS A 8 -12.249 4.664 -7.564 1.00 0.00 C ATOM 99 C CYS A 8 -11.110 4.597 -6.541 1.00 0.00 C ATOM 100 O CYS A 8 -11.334 4.386 -5.366 1.00 0.00 O ATOM 101 CB CYS A 8 -13.295 3.589 -7.275 1.00 0.00 C ATOM 102 SG CYS A 8 -14.939 4.183 -7.767 1.00 0.00 S ATOM 0 H CYS A 8 -11.677 3.353 -9.155 1.00 0.00 H new ATOM 0 HA CYS A 8 -12.663 5.670 -7.500 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -13.051 2.676 -7.818 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -13.291 3.340 -6.214 1.00 0.00 H new ATOM 107 N GLY A 9 -9.892 4.776 -6.977 1.00 0.00 N ATOM 108 CA GLY A 9 -8.735 4.727 -6.032 1.00 0.00 C ATOM 109 C GLY A 9 -7.682 5.755 -6.464 1.00 0.00 C ATOM 110 O GLY A 9 -8.012 6.822 -6.949 1.00 0.00 O ATOM 0 H GLY A 9 -9.646 4.955 -7.951 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.071 4.938 -5.017 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.301 3.727 -6.022 1.00 0.00 H new ATOM 114 N GLN A 10 -6.418 5.441 -6.296 1.00 0.00 N ATOM 115 CA GLN A 10 -5.336 6.398 -6.697 1.00 0.00 C ATOM 116 C GLN A 10 -5.497 6.826 -8.161 1.00 0.00 C ATOM 117 O GLN A 10 -5.455 7.999 -8.479 1.00 0.00 O ATOM 118 CB GLN A 10 -4.023 5.627 -6.506 1.00 0.00 C ATOM 119 CG GLN A 10 -3.439 5.939 -5.121 1.00 0.00 C ATOM 120 CD GLN A 10 -1.907 5.975 -5.199 1.00 0.00 C ATOM 121 OE1 GLN A 10 -1.343 6.179 -6.255 1.00 0.00 O ATOM 122 NE2 GLN A 10 -1.205 5.783 -4.121 1.00 0.00 N ATOM 0 H GLN A 10 -6.089 4.562 -5.898 1.00 0.00 H new ATOM 0 HA GLN A 10 -5.367 7.310 -6.101 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.201 4.556 -6.604 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.311 5.904 -7.283 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.817 6.897 -4.764 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.758 5.183 -4.403 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.673 5.611 -3.231 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.186 5.804 -4.165 1.00 0.00 H new ATOM 131 N GLY A 11 -5.678 5.888 -9.055 1.00 0.00 N ATOM 132 CA GLY A 11 -5.833 6.247 -10.497 1.00 0.00 C ATOM 133 C GLY A 11 -4.587 5.816 -11.278 1.00 0.00 C ATOM 134 O GLY A 11 -4.650 5.579 -12.468 1.00 0.00 O ATOM 0 H GLY A 11 -5.725 4.890 -8.849 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.717 5.761 -10.909 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.983 7.322 -10.599 1.00 0.00 H new ATOM 138 N VAL A 12 -3.456 5.706 -10.627 1.00 0.00 N ATOM 139 CA VAL A 12 -2.215 5.285 -11.351 1.00 0.00 C ATOM 140 C VAL A 12 -1.995 3.769 -11.195 1.00 0.00 C ATOM 141 O VAL A 12 -0.903 3.318 -10.905 1.00 0.00 O ATOM 142 CB VAL A 12 -1.066 6.081 -10.707 1.00 0.00 C ATOM 143 CG1 VAL A 12 -1.270 7.579 -10.963 1.00 0.00 C ATOM 144 CG2 VAL A 12 -1.023 5.835 -9.192 1.00 0.00 C ATOM 0 H VAL A 12 -3.337 5.888 -9.630 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.280 5.483 -12.421 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.126 5.751 -11.150 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.455 8.140 -10.506 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.282 7.766 -12.037 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.218 7.897 -10.528 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.204 6.406 -8.754 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.966 6.151 -8.745 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.868 4.773 -9.000 1.00 0.00 H new ATOM 154 N GLN A 13 -3.033 2.989 -11.396 1.00 0.00 N ATOM 155 CA GLN A 13 -2.928 1.500 -11.275 1.00 0.00 C ATOM 156 C GLN A 13 -2.300 1.099 -9.929 1.00 0.00 C ATOM 157 O GLN A 13 -1.385 0.295 -9.871 1.00 0.00 O ATOM 158 CB GLN A 13 -2.050 1.060 -12.439 1.00 0.00 C ATOM 159 CG GLN A 13 -2.504 1.733 -13.744 1.00 0.00 C ATOM 160 CD GLN A 13 -2.661 0.671 -14.833 1.00 0.00 C ATOM 161 OE1 GLN A 13 -1.761 -0.102 -15.082 1.00 0.00 O ATOM 162 NE2 GLN A 13 -3.774 0.601 -15.503 1.00 0.00 N ATOM 0 H GLN A 13 -3.963 3.328 -11.643 1.00 0.00 H new ATOM 0 HA GLN A 13 -3.908 1.024 -11.307 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.010 1.316 -12.234 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.096 -0.024 -12.547 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.449 2.253 -13.589 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.775 2.482 -14.053 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.535 1.249 -15.298 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.886 -0.102 -16.234 1.00 0.00 H new ATOM 171 N ALA A 14 -2.794 1.645 -8.847 1.00 0.00 N ATOM 172 CA ALA A 14 -2.234 1.288 -7.505 1.00 0.00 C ATOM 173 C ALA A 14 -3.184 0.330 -6.774 1.00 0.00 C ATOM 174 O ALA A 14 -4.350 0.221 -7.110 1.00 0.00 O ATOM 175 CB ALA A 14 -2.121 2.615 -6.748 1.00 0.00 C ATOM 0 H ALA A 14 -3.558 2.320 -8.833 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.270 0.785 -7.583 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.717 2.433 -5.752 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.458 3.288 -7.291 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.108 3.069 -6.661 1.00 0.00 H new ATOM 181 N GLY A 15 -2.698 -0.362 -5.774 1.00 0.00 N ATOM 182 CA GLY A 15 -3.571 -1.312 -5.018 1.00 0.00 C ATOM 183 C GLY A 15 -3.793 -2.575 -5.853 1.00 0.00 C ATOM 184 O GLY A 15 -4.870 -2.804 -6.370 1.00 0.00 O ATOM 0 H GLY A 15 -1.733 -0.310 -5.448 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.107 -1.570 -4.066 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.527 -0.841 -4.790 1.00 0.00 H new ATOM 188 N CYS A 16 -2.785 -3.395 -5.987 1.00 0.00 N ATOM 189 CA CYS A 16 -2.936 -4.648 -6.793 1.00 0.00 C ATOM 190 C CYS A 16 -3.645 -5.728 -5.966 1.00 0.00 C ATOM 191 O CYS A 16 -3.773 -5.602 -4.760 1.00 0.00 O ATOM 192 CB CYS A 16 -1.505 -5.088 -7.118 1.00 0.00 C ATOM 193 SG CYS A 16 -0.716 -5.718 -5.615 1.00 0.00 S ATOM 0 H CYS A 16 -1.863 -3.254 -5.575 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.531 -4.487 -7.692 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.516 -5.860 -7.888 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.936 -4.248 -7.517 1.00 0.00 H new ATOM 198 N PRO A 17 -4.068 -6.774 -6.633 1.00 0.00 N ATOM 199 CA PRO A 17 -4.749 -7.897 -5.934 1.00 0.00 C ATOM 200 C PRO A 17 -3.713 -8.779 -5.207 1.00 0.00 C ATOM 201 O PRO A 17 -3.668 -9.984 -5.392 1.00 0.00 O ATOM 202 CB PRO A 17 -5.424 -8.666 -7.071 1.00 0.00 C ATOM 203 CG PRO A 17 -4.623 -8.352 -8.296 1.00 0.00 C ATOM 204 CD PRO A 17 -3.966 -7.008 -8.083 1.00 0.00 C ATOM 0 HA PRO A 17 -5.456 -7.569 -5.172 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.431 -9.737 -6.870 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.463 -8.358 -7.191 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.871 -9.122 -8.469 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.264 -8.329 -9.177 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.927 -7.018 -8.411 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.472 -6.225 -8.648 1.00 0.00 H new ATOM 212 N GLY A 18 -2.879 -8.186 -4.386 1.00 0.00 N ATOM 213 CA GLY A 18 -1.848 -8.982 -3.651 1.00 0.00 C ATOM 214 C GLY A 18 -0.532 -9.012 -4.441 1.00 0.00 C ATOM 215 O GLY A 18 0.538 -8.870 -3.883 1.00 0.00 O ATOM 0 H GLY A 18 -2.869 -7.184 -4.194 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.678 -8.548 -2.666 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.208 -9.999 -3.494 1.00 0.00 H new ATOM 219 N GLY A 19 -0.602 -9.205 -5.734 1.00 0.00 N ATOM 220 CA GLY A 19 0.638 -9.264 -6.561 1.00 0.00 C ATOM 221 C GLY A 19 1.221 -7.864 -6.752 1.00 0.00 C ATOM 222 O GLY A 19 0.988 -7.219 -7.757 1.00 0.00 O ATOM 0 H GLY A 19 -1.471 -9.325 -6.254 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.373 -9.908 -6.079 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.414 -9.707 -7.532 1.00 0.00 H new ATOM 226 N CYS A 20 1.981 -7.392 -5.802 1.00 0.00 N ATOM 227 CA CYS A 20 2.596 -6.033 -5.928 1.00 0.00 C ATOM 228 C CYS A 20 4.122 -6.149 -5.942 1.00 0.00 C ATOM 229 O CYS A 20 4.726 -6.616 -4.996 1.00 0.00 O ATOM 230 CB CYS A 20 2.128 -5.250 -4.699 1.00 0.00 C ATOM 231 SG CYS A 20 0.639 -4.307 -5.116 1.00 0.00 S ATOM 0 H CYS A 20 2.205 -7.888 -4.940 1.00 0.00 H new ATOM 0 HA CYS A 20 2.301 -5.536 -6.852 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.920 -5.934 -3.876 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.916 -4.576 -4.362 1.00 0.00 H new ATOM 236 N VAL A 21 4.743 -5.723 -7.008 1.00 0.00 N ATOM 237 CA VAL A 21 6.235 -5.800 -7.095 1.00 0.00 C ATOM 238 C VAL A 21 6.854 -4.587 -6.390 1.00 0.00 C ATOM 239 O VAL A 21 7.314 -3.653 -7.020 1.00 0.00 O ATOM 240 CB VAL A 21 6.563 -5.794 -8.598 1.00 0.00 C ATOM 241 CG1 VAL A 21 8.039 -6.141 -8.800 1.00 0.00 C ATOM 242 CG2 VAL A 21 5.705 -6.834 -9.330 1.00 0.00 C ATOM 0 H VAL A 21 4.283 -5.323 -7.826 1.00 0.00 H new ATOM 0 HA VAL A 21 6.635 -6.691 -6.612 1.00 0.00 H new ATOM 0 HB VAL A 21 6.353 -4.803 -8.999 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.271 -6.137 -9.865 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.659 -5.404 -8.290 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.240 -7.130 -8.389 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.946 -6.821 -10.393 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.909 -7.825 -8.924 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.650 -6.596 -9.194 1.00 0.00 H new ATOM 252 N GLU A 22 6.853 -4.591 -5.086 1.00 0.00 N ATOM 253 CA GLU A 22 7.425 -3.450 -4.327 1.00 0.00 C ATOM 254 C GLU A 22 8.884 -3.749 -3.942 1.00 0.00 C ATOM 255 O GLU A 22 9.318 -3.454 -2.838 1.00 0.00 O ATOM 256 CB GLU A 22 6.546 -3.339 -3.081 1.00 0.00 C ATOM 257 CG GLU A 22 5.092 -3.065 -3.491 1.00 0.00 C ATOM 258 CD GLU A 22 4.174 -3.269 -2.289 1.00 0.00 C ATOM 259 OE1 GLU A 22 4.039 -2.343 -1.513 1.00 0.00 O ATOM 260 OE2 GLU A 22 3.621 -4.348 -2.169 1.00 0.00 O ATOM 0 H GLU A 22 6.476 -5.344 -4.511 1.00 0.00 H new ATOM 0 HA GLU A 22 7.437 -2.525 -4.903 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.602 -4.261 -2.502 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.910 -2.537 -2.439 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.995 -2.046 -3.866 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.800 -3.733 -4.302 1.00 0.00 H new ATOM 267 N GLU A 23 9.639 -4.331 -4.837 1.00 0.00 N ATOM 268 CA GLU A 23 11.063 -4.657 -4.536 1.00 0.00 C ATOM 269 C GLU A 23 11.863 -4.796 -5.843 1.00 0.00 C ATOM 270 O GLU A 23 12.418 -5.840 -6.136 1.00 0.00 O ATOM 271 CB GLU A 23 11.036 -5.994 -3.766 1.00 0.00 C ATOM 272 CG GLU A 23 9.886 -6.891 -4.260 1.00 0.00 C ATOM 273 CD GLU A 23 9.817 -8.165 -3.416 1.00 0.00 C ATOM 274 OE1 GLU A 23 9.747 -8.050 -2.206 1.00 0.00 O ATOM 275 OE2 GLU A 23 9.823 -9.236 -3.994 1.00 0.00 O ATOM 0 H GLU A 23 9.326 -4.596 -5.771 1.00 0.00 H new ATOM 0 HA GLU A 23 11.543 -3.873 -3.950 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.987 -6.511 -3.895 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.920 -5.801 -2.699 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.941 -6.352 -4.198 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.038 -7.147 -5.308 1.00 0.00 H new ATOM 282 N GLU A 24 11.917 -3.754 -6.633 1.00 0.00 N ATOM 283 CA GLU A 24 12.668 -3.822 -7.922 1.00 0.00 C ATOM 284 C GLU A 24 13.901 -2.917 -7.866 1.00 0.00 C ATOM 285 O GLU A 24 13.881 -1.876 -7.237 1.00 0.00 O ATOM 286 CB GLU A 24 11.710 -3.324 -9.024 1.00 0.00 C ATOM 287 CG GLU A 24 10.242 -3.374 -8.566 1.00 0.00 C ATOM 288 CD GLU A 24 9.813 -1.997 -8.058 1.00 0.00 C ATOM 289 OE1 GLU A 24 9.441 -1.173 -8.876 1.00 0.00 O ATOM 290 OE2 GLU A 24 9.873 -1.782 -6.858 1.00 0.00 O ATOM 0 H GLU A 24 11.472 -2.857 -6.440 1.00 0.00 H new ATOM 0 HA GLU A 24 13.005 -4.840 -8.119 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.971 -2.302 -9.299 1.00 0.00 H new ATOM 0 HB3 GLU A 24 11.834 -3.936 -9.918 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.603 -3.682 -9.394 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.122 -4.117 -7.777 1.00 0.00 H new ATOM 297 N ASP A 25 14.963 -3.289 -8.534 1.00 0.00 N ATOM 298 CA ASP A 25 16.188 -2.432 -8.533 1.00 0.00 C ATOM 299 C ASP A 25 16.202 -1.557 -9.790 1.00 0.00 C ATOM 300 O ASP A 25 15.339 -1.661 -10.639 1.00 0.00 O ATOM 301 CB ASP A 25 17.378 -3.409 -8.523 1.00 0.00 C ATOM 302 CG ASP A 25 17.537 -4.070 -9.894 1.00 0.00 C ATOM 303 OD1 ASP A 25 16.919 -5.097 -10.108 1.00 0.00 O ATOM 304 OD2 ASP A 25 18.290 -3.552 -10.698 1.00 0.00 O ATOM 0 H ASP A 25 15.035 -4.148 -9.080 1.00 0.00 H new ATOM 0 HA ASP A 25 16.227 -1.761 -7.675 1.00 0.00 H new ATOM 0 HB2 ASP A 25 18.292 -2.876 -8.261 1.00 0.00 H new ATOM 0 HB3 ASP A 25 17.224 -4.172 -7.760 1.00 0.00 H new ATOM 309 N GLY A 26 17.175 -0.696 -9.917 1.00 0.00 N ATOM 310 CA GLY A 26 17.238 0.181 -11.124 1.00 0.00 C ATOM 311 C GLY A 26 18.608 0.053 -11.798 1.00 0.00 C ATOM 312 O GLY A 26 19.066 0.971 -12.447 1.00 0.00 O ATOM 0 H GLY A 26 17.927 -0.561 -9.241 1.00 0.00 H new ATOM 0 HA2 GLY A 26 16.452 -0.096 -11.826 1.00 0.00 H new ATOM 0 HA3 GLY A 26 17.060 1.218 -10.839 1.00 0.00 H new ATOM 316 N GLY A 27 19.265 -1.078 -11.659 1.00 0.00 N ATOM 317 CA GLY A 27 20.610 -1.252 -12.298 1.00 0.00 C ATOM 318 C GLY A 27 21.650 -0.406 -11.556 1.00 0.00 C ATOM 319 O GLY A 27 22.521 -0.928 -10.890 1.00 0.00 O ATOM 0 H GLY A 27 18.928 -1.884 -11.133 1.00 0.00 H new ATOM 0 HA2 GLY A 27 20.900 -2.303 -12.277 1.00 0.00 H new ATOM 0 HA3 GLY A 27 20.566 -0.955 -13.346 1.00 0.00 H new ATOM 323 N SER A 28 21.560 0.897 -11.657 1.00 0.00 N ATOM 324 CA SER A 28 22.543 1.782 -10.952 1.00 0.00 C ATOM 325 C SER A 28 22.117 1.997 -9.488 1.00 0.00 C ATOM 326 O SER A 28 21.063 2.556 -9.230 1.00 0.00 O ATOM 327 CB SER A 28 22.509 3.098 -11.724 1.00 0.00 C ATOM 328 OG SER A 28 22.919 2.857 -13.073 1.00 0.00 O ATOM 0 H SER A 28 20.848 1.388 -12.197 1.00 0.00 H new ATOM 0 HA SER A 28 23.544 1.351 -10.925 1.00 0.00 H new ATOM 0 HB2 SER A 28 21.504 3.519 -11.706 1.00 0.00 H new ATOM 0 HB3 SER A 28 23.169 3.827 -11.254 1.00 0.00 H new ATOM 0 HG SER A 28 22.898 3.698 -13.576 1.00 0.00 H new ATOM 334 N PRO A 29 22.948 1.537 -8.578 1.00 0.00 N ATOM 335 CA PRO A 29 22.648 1.671 -7.124 1.00 0.00 C ATOM 336 C PRO A 29 22.775 3.126 -6.656 1.00 0.00 C ATOM 337 O PRO A 29 23.499 3.915 -7.236 1.00 0.00 O ATOM 338 CB PRO A 29 23.706 0.794 -6.461 1.00 0.00 C ATOM 339 CG PRO A 29 24.836 0.736 -7.440 1.00 0.00 C ATOM 340 CD PRO A 29 24.230 0.858 -8.813 1.00 0.00 C ATOM 0 HA PRO A 29 21.628 1.375 -6.878 1.00 0.00 H new ATOM 0 HB2 PRO A 29 24.030 1.218 -5.510 1.00 0.00 H new ATOM 0 HB3 PRO A 29 23.316 -0.202 -6.250 1.00 0.00 H new ATOM 0 HG2 PRO A 29 25.547 1.542 -7.258 1.00 0.00 H new ATOM 0 HG3 PRO A 29 25.385 -0.201 -7.342 1.00 0.00 H new ATOM 0 HD2 PRO A 29 24.870 1.434 -9.482 1.00 0.00 H new ATOM 0 HD3 PRO A 29 24.085 -0.119 -9.274 1.00 0.00 H new ATOM 348 N ALA A 30 22.078 3.484 -5.605 1.00 0.00 N ATOM 349 CA ALA A 30 22.154 4.880 -5.091 1.00 0.00 C ATOM 350 C ALA A 30 22.839 4.914 -3.717 1.00 0.00 C ATOM 351 O ALA A 30 23.751 5.687 -3.494 1.00 0.00 O ATOM 352 CB ALA A 30 20.705 5.345 -4.982 1.00 0.00 C ATOM 0 H ALA A 30 21.459 2.865 -5.082 1.00 0.00 H new ATOM 0 HA ALA A 30 22.740 5.524 -5.747 1.00 0.00 H new ATOM 0 HB1 ALA A 30 20.679 6.369 -4.609 1.00 0.00 H new ATOM 0 HB2 ALA A 30 20.235 5.305 -5.965 1.00 0.00 H new ATOM 0 HB3 ALA A 30 20.165 4.694 -4.295 1.00 0.00 H new ATOM 358 N GLU A 31 22.402 4.087 -2.798 1.00 0.00 N ATOM 359 CA GLU A 31 23.022 4.067 -1.438 1.00 0.00 C ATOM 360 C GLU A 31 23.963 2.868 -1.303 1.00 0.00 C ATOM 361 O GLU A 31 25.156 3.022 -1.132 1.00 0.00 O ATOM 362 CB GLU A 31 21.839 3.957 -0.460 1.00 0.00 C ATOM 363 CG GLU A 31 22.356 3.879 0.980 1.00 0.00 C ATOM 364 CD GLU A 31 22.009 5.165 1.724 1.00 0.00 C ATOM 365 OE1 GLU A 31 20.919 5.247 2.259 1.00 0.00 O ATOM 366 OE2 GLU A 31 22.841 6.051 1.744 1.00 0.00 O ATOM 0 H GLU A 31 21.640 3.423 -2.933 1.00 0.00 H new ATOM 0 HA GLU A 31 23.622 4.955 -1.242 1.00 0.00 H new ATOM 0 HB2 GLU A 31 21.182 4.819 -0.573 1.00 0.00 H new ATOM 0 HB3 GLU A 31 21.246 3.072 -0.691 1.00 0.00 H new ATOM 0 HG2 GLU A 31 21.913 3.023 1.489 1.00 0.00 H new ATOM 0 HG3 GLU A 31 23.435 3.727 0.981 1.00 0.00 H new ATOM 373 N GLY A 32 23.438 1.679 -1.377 1.00 0.00 N ATOM 374 CA GLY A 32 24.301 0.465 -1.251 1.00 0.00 C ATOM 375 C GLY A 32 23.474 -0.698 -0.708 1.00 0.00 C ATOM 376 O GLY A 32 23.349 -1.726 -1.341 1.00 0.00 O ATOM 0 H GLY A 32 22.446 1.491 -1.520 1.00 0.00 H new ATOM 0 HA2 GLY A 32 24.721 0.203 -2.222 1.00 0.00 H new ATOM 0 HA3 GLY A 32 25.139 0.670 -0.585 1.00 0.00 H new ATOM 380 N CYS A 33 22.905 -0.545 0.458 1.00 0.00 N ATOM 381 CA CYS A 33 22.080 -1.650 1.039 1.00 0.00 C ATOM 382 C CYS A 33 20.755 -1.094 1.569 1.00 0.00 C ATOM 383 O CYS A 33 20.456 -1.190 2.744 1.00 0.00 O ATOM 384 CB CYS A 33 22.924 -2.229 2.179 1.00 0.00 C ATOM 385 SG CYS A 33 24.148 -3.383 1.503 1.00 0.00 S ATOM 0 H CYS A 33 22.974 0.294 1.034 1.00 0.00 H new ATOM 0 HA CYS A 33 21.830 -2.412 0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 33 23.426 -1.425 2.718 1.00 0.00 H new ATOM 0 HB3 CYS A 33 22.283 -2.742 2.896 1.00 0.00 H new ATOM 390 N ALA A 34 19.953 -0.518 0.708 1.00 0.00 N ATOM 391 CA ALA A 34 18.637 0.038 1.156 1.00 0.00 C ATOM 392 C ALA A 34 17.498 -0.612 0.360 1.00 0.00 C ATOM 393 O ALA A 34 16.445 -0.028 0.174 1.00 0.00 O ATOM 394 CB ALA A 34 18.716 1.540 0.861 1.00 0.00 C ATOM 0 H ALA A 34 20.152 -0.408 -0.286 1.00 0.00 H new ATOM 0 HA ALA A 34 18.441 -0.155 2.211 1.00 0.00 H new ATOM 0 HB1 ALA A 34 17.785 2.020 1.163 1.00 0.00 H new ATOM 0 HB2 ALA A 34 19.546 1.977 1.417 1.00 0.00 H new ATOM 0 HB3 ALA A 34 18.874 1.693 -0.207 1.00 0.00 H new ATOM 400 N GLU A 35 17.713 -1.812 -0.116 1.00 0.00 N ATOM 401 CA GLU A 35 16.668 -2.512 -0.917 1.00 0.00 C ATOM 402 C GLU A 35 16.197 -3.785 -0.197 1.00 0.00 C ATOM 403 O GLU A 35 16.546 -4.031 0.945 1.00 0.00 O ATOM 404 CB GLU A 35 17.367 -2.852 -2.243 1.00 0.00 C ATOM 405 CG GLU A 35 17.563 -1.565 -3.065 1.00 0.00 C ATOM 406 CD GLU A 35 18.728 -0.740 -2.505 1.00 0.00 C ATOM 407 OE1 GLU A 35 19.731 -1.324 -2.132 1.00 0.00 O ATOM 408 OE2 GLU A 35 18.600 0.472 -2.459 1.00 0.00 O ATOM 0 H GLU A 35 18.576 -2.340 0.018 1.00 0.00 H new ATOM 0 HA GLU A 35 15.777 -1.903 -1.067 1.00 0.00 H new ATOM 0 HB2 GLU A 35 18.331 -3.322 -2.048 1.00 0.00 H new ATOM 0 HB3 GLU A 35 16.771 -3.569 -2.807 1.00 0.00 H new ATOM 0 HG2 GLU A 35 17.758 -1.819 -4.107 1.00 0.00 H new ATOM 0 HG3 GLU A 35 16.648 -0.972 -3.047 1.00 0.00 H new ATOM 415 N ALA A 36 15.400 -4.591 -0.852 1.00 0.00 N ATOM 416 CA ALA A 36 14.894 -5.847 -0.208 1.00 0.00 C ATOM 417 C ALA A 36 15.816 -7.038 -0.515 1.00 0.00 C ATOM 418 O ALA A 36 15.854 -7.999 0.232 1.00 0.00 O ATOM 419 CB ALA A 36 13.510 -6.078 -0.816 1.00 0.00 C ATOM 0 H ALA A 36 15.076 -4.435 -1.807 1.00 0.00 H new ATOM 0 HA ALA A 36 14.860 -5.754 0.877 1.00 0.00 H new ATOM 0 HB1 ALA A 36 13.073 -6.983 -0.393 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.868 -5.226 -0.593 1.00 0.00 H new ATOM 0 HB3 ALA A 36 13.601 -6.190 -1.896 1.00 0.00 H new ATOM 425 N GLU A 37 16.554 -7.000 -1.602 1.00 0.00 N ATOM 426 CA GLU A 37 17.458 -8.148 -1.937 1.00 0.00 C ATOM 427 C GLU A 37 18.760 -8.077 -1.112 1.00 0.00 C ATOM 428 O GLU A 37 19.850 -8.142 -1.648 1.00 0.00 O ATOM 429 CB GLU A 37 17.745 -8.011 -3.442 1.00 0.00 C ATOM 430 CG GLU A 37 18.538 -9.229 -3.937 1.00 0.00 C ATOM 431 CD GLU A 37 17.709 -10.019 -4.946 1.00 0.00 C ATOM 432 OE1 GLU A 37 17.765 -9.690 -6.119 1.00 0.00 O ATOM 433 OE2 GLU A 37 17.040 -10.949 -4.532 1.00 0.00 O ATOM 0 H GLU A 37 16.569 -6.228 -2.268 1.00 0.00 H new ATOM 0 HA GLU A 37 17.002 -9.110 -1.702 1.00 0.00 H new ATOM 0 HB2 GLU A 37 16.808 -7.928 -3.993 1.00 0.00 H new ATOM 0 HB3 GLU A 37 18.309 -7.098 -3.632 1.00 0.00 H new ATOM 0 HG2 GLU A 37 19.471 -8.903 -4.397 1.00 0.00 H new ATOM 0 HG3 GLU A 37 18.804 -9.867 -3.094 1.00 0.00 H new ATOM 440 N GLY A 38 18.651 -7.960 0.193 1.00 0.00 N ATOM 441 CA GLY A 38 19.872 -7.896 1.064 1.00 0.00 C ATOM 442 C GLY A 38 20.877 -6.896 0.489 1.00 0.00 C ATOM 443 O GLY A 38 20.640 -5.702 0.471 1.00 0.00 O ATOM 0 H GLY A 38 17.764 -7.906 0.694 1.00 0.00 H new ATOM 0 HA2 GLY A 38 19.592 -7.601 2.075 1.00 0.00 H new ATOM 0 HA3 GLY A 38 20.329 -8.883 1.135 1.00 0.00 H new ATOM 447 N CYS A 39 21.994 -7.379 0.005 1.00 0.00 N ATOM 448 CA CYS A 39 23.029 -6.478 -0.588 1.00 0.00 C ATOM 449 C CYS A 39 23.680 -7.176 -1.786 1.00 0.00 C ATOM 450 O CYS A 39 23.909 -8.372 -1.758 1.00 0.00 O ATOM 451 CB CYS A 39 24.061 -6.246 0.521 1.00 0.00 C ATOM 452 SG CYS A 39 23.342 -5.208 1.822 1.00 0.00 S ATOM 0 H CYS A 39 22.235 -8.370 -0.004 1.00 0.00 H new ATOM 0 HA CYS A 39 22.607 -5.536 -0.939 1.00 0.00 H new ATOM 0 HB2 CYS A 39 24.380 -7.201 0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 39 24.949 -5.766 0.109 1.00 0.00 H new ATOM 457 N LEU A 40 23.972 -6.450 -2.838 1.00 0.00 N ATOM 458 CA LEU A 40 24.598 -7.082 -4.039 1.00 0.00 C ATOM 459 C LEU A 40 26.046 -7.508 -3.744 1.00 0.00 C ATOM 460 O LEU A 40 26.503 -7.466 -2.614 1.00 0.00 O ATOM 461 CB LEU A 40 24.553 -6.010 -5.136 1.00 0.00 C ATOM 462 CG LEU A 40 23.449 -6.348 -6.143 1.00 0.00 C ATOM 463 CD1 LEU A 40 23.172 -5.131 -7.029 1.00 0.00 C ATOM 464 CD2 LEU A 40 23.897 -7.518 -7.019 1.00 0.00 C ATOM 0 H LEU A 40 23.803 -5.447 -2.916 1.00 0.00 H new ATOM 0 HA LEU A 40 24.069 -7.987 -4.339 1.00 0.00 H new ATOM 0 HB2 LEU A 40 24.368 -5.031 -4.694 1.00 0.00 H new ATOM 0 HB3 LEU A 40 25.516 -5.954 -5.643 1.00 0.00 H new ATOM 0 HG LEU A 40 22.542 -6.621 -5.604 1.00 0.00 H new ATOM 0 HD11 LEU A 40 22.386 -5.373 -7.745 1.00 0.00 H new ATOM 0 HD12 LEU A 40 22.852 -4.294 -6.408 1.00 0.00 H new ATOM 0 HD13 LEU A 40 24.080 -4.858 -7.566 1.00 0.00 H new ATOM 0 HD21 LEU A 40 23.111 -7.758 -7.735 1.00 0.00 H new ATOM 0 HD22 LEU A 40 24.805 -7.244 -7.555 1.00 0.00 H new ATOM 0 HD23 LEU A 40 24.094 -8.387 -6.392 1.00 0.00 H new ATOM 476 N ARG A 41 26.767 -7.934 -4.749 1.00 0.00 N ATOM 477 CA ARG A 41 28.170 -8.381 -4.531 1.00 0.00 C ATOM 478 C ARG A 41 29.176 -7.343 -5.058 1.00 0.00 C ATOM 479 O ARG A 41 29.233 -7.069 -6.243 1.00 0.00 O ATOM 480 CB ARG A 41 28.298 -9.697 -5.306 1.00 0.00 C ATOM 481 CG ARG A 41 27.321 -10.737 -4.738 1.00 0.00 C ATOM 482 CD ARG A 41 26.618 -11.469 -5.892 1.00 0.00 C ATOM 483 NE ARG A 41 27.660 -12.366 -6.480 1.00 0.00 N ATOM 484 CZ ARG A 41 27.376 -13.148 -7.501 1.00 0.00 C ATOM 485 NH1 ARG A 41 26.176 -13.144 -8.030 1.00 0.00 N ATOM 486 NH2 ARG A 41 28.296 -13.938 -7.987 1.00 0.00 N ATOM 0 H ARG A 41 26.441 -7.991 -5.714 1.00 0.00 H new ATOM 0 HA ARG A 41 28.389 -8.505 -3.470 1.00 0.00 H new ATOM 0 HB2 ARG A 41 28.089 -9.528 -6.362 1.00 0.00 H new ATOM 0 HB3 ARG A 41 29.320 -10.071 -5.239 1.00 0.00 H new ATOM 0 HG2 ARG A 41 27.857 -11.452 -4.114 1.00 0.00 H new ATOM 0 HG3 ARG A 41 26.584 -10.248 -4.101 1.00 0.00 H new ATOM 0 HD2 ARG A 41 25.763 -12.042 -5.532 1.00 0.00 H new ATOM 0 HD3 ARG A 41 26.241 -10.765 -6.633 1.00 0.00 H new ATOM 0 HE ARG A 41 28.601 -12.372 -6.086 1.00 0.00 H new ATOM 0 HH11 ARG A 41 25.454 -12.532 -7.651 1.00 0.00 H new ATOM 0 HH12 ARG A 41 25.965 -13.753 -8.821 1.00 0.00 H new ATOM 0 HH21 ARG A 41 29.229 -13.947 -7.576 1.00 0.00 H new ATOM 0 HH22 ARG A 41 28.081 -14.545 -8.778 1.00 0.00 H new ATOM 500 N ARG A 42 29.981 -6.793 -4.172 1.00 0.00 N ATOM 501 CA ARG A 42 31.021 -5.786 -4.568 1.00 0.00 C ATOM 502 C ARG A 42 30.391 -4.534 -5.204 1.00 0.00 C ATOM 503 O ARG A 42 30.790 -4.103 -6.273 1.00 0.00 O ATOM 504 CB ARG A 42 31.933 -6.506 -5.568 1.00 0.00 C ATOM 505 CG ARG A 42 33.233 -5.710 -5.732 1.00 0.00 C ATOM 506 CD ARG A 42 34.279 -6.547 -6.479 1.00 0.00 C ATOM 507 NE ARG A 42 33.689 -6.807 -7.830 1.00 0.00 N ATOM 508 CZ ARG A 42 34.429 -7.293 -8.803 1.00 0.00 C ATOM 509 NH1 ARG A 42 35.695 -7.566 -8.607 1.00 0.00 N ATOM 510 NH2 ARG A 42 33.892 -7.510 -9.972 1.00 0.00 N ATOM 0 H ARG A 42 29.959 -7.005 -3.174 1.00 0.00 H new ATOM 0 HA ARG A 42 31.572 -5.431 -3.697 1.00 0.00 H new ATOM 0 HB2 ARG A 42 32.152 -7.514 -5.217 1.00 0.00 H new ATOM 0 HB3 ARG A 42 31.430 -6.606 -6.530 1.00 0.00 H new ATOM 0 HG2 ARG A 42 33.036 -4.788 -6.280 1.00 0.00 H new ATOM 0 HG3 ARG A 42 33.618 -5.424 -4.753 1.00 0.00 H new ATOM 0 HD2 ARG A 42 35.225 -6.012 -6.560 1.00 0.00 H new ATOM 0 HD3 ARG A 42 34.484 -7.480 -5.954 1.00 0.00 H new ATOM 0 HE ARG A 42 32.703 -6.605 -7.998 1.00 0.00 H new ATOM 0 HH11 ARG A 42 36.116 -7.402 -7.693 1.00 0.00 H new ATOM 0 HH12 ARG A 42 36.259 -7.943 -9.369 1.00 0.00 H new ATOM 0 HH21 ARG A 42 32.905 -7.303 -10.126 1.00 0.00 H new ATOM 0 HH22 ARG A 42 34.459 -7.887 -10.732 1.00 0.00 H new ATOM 524 N GLU A 43 29.436 -3.925 -4.547 1.00 0.00 N ATOM 525 CA GLU A 43 28.819 -2.691 -5.103 1.00 0.00 C ATOM 526 C GLU A 43 29.488 -1.464 -4.485 1.00 0.00 C ATOM 527 O GLU A 43 29.748 -1.426 -3.294 1.00 0.00 O ATOM 528 CB GLU A 43 27.339 -2.749 -4.717 1.00 0.00 C ATOM 529 CG GLU A 43 26.666 -3.935 -5.415 1.00 0.00 C ATOM 530 CD GLU A 43 26.916 -3.875 -6.926 1.00 0.00 C ATOM 531 OE1 GLU A 43 26.597 -2.864 -7.526 1.00 0.00 O ATOM 532 OE2 GLU A 43 27.413 -4.848 -7.460 1.00 0.00 O ATOM 0 H GLU A 43 29.060 -4.232 -3.650 1.00 0.00 H new ATOM 0 HA GLU A 43 28.939 -2.623 -6.184 1.00 0.00 H new ATOM 0 HB2 GLU A 43 27.239 -2.847 -3.636 1.00 0.00 H new ATOM 0 HB3 GLU A 43 26.843 -1.820 -5.000 1.00 0.00 H new ATOM 0 HG2 GLU A 43 27.054 -4.871 -5.012 1.00 0.00 H new ATOM 0 HG3 GLU A 43 25.594 -3.922 -5.216 1.00 0.00 H new ATOM 539 N GLY A 44 29.781 -0.473 -5.280 1.00 0.00 N ATOM 540 CA GLY A 44 30.448 0.751 -4.745 1.00 0.00 C ATOM 541 C GLY A 44 31.889 0.802 -5.254 1.00 0.00 C ATOM 542 O GLY A 44 32.353 1.826 -5.723 1.00 0.00 O ATOM 0 H GLY A 44 29.587 -0.456 -6.281 1.00 0.00 H new ATOM 0 HA2 GLY A 44 29.906 1.642 -5.061 1.00 0.00 H new ATOM 0 HA3 GLY A 44 30.435 0.740 -3.655 1.00 0.00 H new ATOM 546 N GLN A 45 32.591 -0.300 -5.178 1.00 0.00 N ATOM 547 CA GLN A 45 34.005 -0.338 -5.669 1.00 0.00 C ATOM 548 C GLN A 45 34.040 -0.735 -7.151 1.00 0.00 C ATOM 549 O GLN A 45 32.983 -0.902 -7.731 1.00 0.00 O ATOM 550 CB GLN A 45 34.704 -1.405 -4.817 1.00 0.00 C ATOM 551 CG GLN A 45 34.796 -0.927 -3.364 1.00 0.00 C ATOM 552 CD GLN A 45 33.785 -1.695 -2.511 1.00 0.00 C ATOM 553 OE1 GLN A 45 33.951 -2.871 -2.267 1.00 0.00 O ATOM 554 NE2 GLN A 45 32.732 -1.082 -2.044 1.00 0.00 N ATOM 555 OXT GLN A 45 35.127 -0.861 -7.688 1.00 0.00 O ATOM 0 H GLN A 45 32.245 -1.180 -4.795 1.00 0.00 H new ATOM 0 HA GLN A 45 34.492 0.633 -5.583 1.00 0.00 H new ATOM 0 HB2 GLN A 45 34.152 -2.343 -4.867 1.00 0.00 H new ATOM 0 HB3 GLN A 45 35.702 -1.601 -5.209 1.00 0.00 H new ATOM 0 HG2 GLN A 45 35.805 -1.084 -2.981 1.00 0.00 H new ATOM 0 HG3 GLN A 45 34.597 0.143 -3.308 1.00 0.00 H new ATOM 0 HE21 GLN A 45 32.586 -0.093 -2.246 1.00 0.00 H new ATOM 0 HE22 GLN A 45 32.054 -1.592 -1.477 1.00 0.00 H new TER 564 GLN A 45