USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 0 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 NoAdj-H: A 54 PHE H : A 54 PHE N : A 20 MET CE :(H bumps) USER MOD Set 1.1: A 26 TYR OH : rot 180:sc= 0.0364 USER MOD Set 1.2: A 30 LYS NZ :NH3+ -163:sc= -0.0639 (180deg=-0.649) USER MOD Single : A 20 MET CE :methyl -179:sc= 0 (180deg=-0.000639) USER MOD Single : A 24 THR OG1 : rot 86:sc= -13.8! USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 98:sc= 1.28 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 73:sc= 0.884 USER MOD Single : A 60 MET CE :methyl 146:sc= -0.676 (180deg=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 52 N GLU A 9 -3.986 -19.511 4.732 1.00 0.00 N ATOM 53 CA GLU A 9 -2.883 -18.624 5.061 1.00 0.00 C ATOM 54 C GLU A 9 -2.478 -17.804 3.835 1.00 0.00 C ATOM 55 O GLU A 9 -2.331 -16.586 3.919 1.00 0.00 O ATOM 56 CB GLU A 9 -1.693 -19.409 5.616 1.00 0.00 C ATOM 57 CG GLU A 9 -0.583 -18.465 6.082 1.00 0.00 C ATOM 58 CD GLU A 9 0.561 -19.245 6.731 1.00 0.00 C ATOM 59 OE1 GLU A 9 0.436 -19.680 7.885 1.00 0.00 O ATOM 60 OE2 GLU A 9 1.614 -19.440 6.105 1.00 0.00 O ATOM 0 HA GLU A 9 -3.215 -17.937 5.839 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.020 -20.031 6.449 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.306 -20.080 4.849 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.204 -17.896 5.233 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.987 -17.745 6.794 1.00 0.00 H new ATOM 61 N TRP A 10 -2.309 -18.506 2.723 1.00 0.00 N ATOM 62 CA TRP A 10 -1.923 -17.858 1.482 1.00 0.00 C ATOM 63 C TRP A 10 -3.091 -16.984 1.020 1.00 0.00 C ATOM 64 O TRP A 10 -2.888 -15.963 0.365 1.00 0.00 O ATOM 65 CB TRP A 10 -1.498 -18.890 0.434 1.00 0.00 C ATOM 66 CG TRP A 10 -1.233 -18.297 -0.952 1.00 0.00 C ATOM 67 CD1 TRP A 10 -1.953 -18.459 -2.070 1.00 0.00 C ATOM 68 CD2 TRP A 10 -0.165 -17.448 -1.353 1.00 0.00 C ATOM 69 NE1 TRP A 10 -1.403 -17.768 -3.131 1.00 0.00 N ATOM 70 CE2 TRP A 10 -0.263 -17.126 -2.661 1.00 0.00 C ATOM 71 CE3 TRP A 10 0.897 -16.950 -0.572 1.00 0.00 C ATOM 72 CZ2 TRP A 10 0.640 -16.305 -3.346 1.00 0.00 C ATOM 73 CZ3 TRP A 10 1.799 -16.128 -1.258 1.00 0.00 C ATOM 74 CH2 TRP A 10 1.700 -15.798 -2.605 1.00 0.00 C ATOM 0 H TRP A 10 -2.432 -19.516 2.657 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.052 -17.221 1.635 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.596 -19.394 0.781 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.276 -19.649 0.350 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.851 -19.055 -2.133 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -1.766 -17.735 -4.084 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.007 -17.185 0.476 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.519 -16.078 -4.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 2.631 -15.721 -0.702 1.00 0.00 H new ATOM 0 HH2 TRP A 10 2.436 -15.157 -3.068 1.00 0.00 H new ATOM 75 N ILE A 11 -4.291 -17.417 1.382 1.00 0.00 N ATOM 76 CA ILE A 11 -5.492 -16.687 1.013 1.00 0.00 C ATOM 77 C ILE A 11 -5.571 -15.398 1.833 1.00 0.00 C ATOM 78 O ILE A 11 -5.923 -14.344 1.307 1.00 0.00 O ATOM 79 CB ILE A 11 -6.727 -17.581 1.155 1.00 0.00 C ATOM 80 CG1 ILE A 11 -6.579 -18.854 0.319 1.00 0.00 C ATOM 81 CG2 ILE A 11 -8.002 -16.811 0.807 1.00 0.00 C ATOM 82 CD1 ILE A 11 -6.338 -18.519 -1.155 1.00 0.00 C ATOM 0 H ILE A 11 -4.456 -18.263 1.926 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.454 -16.397 -0.037 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.811 -17.888 2.197 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.749 -19.449 0.700 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.478 -19.463 0.415 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.865 -17.468 0.916 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.108 -15.959 1.479 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.943 -16.456 -0.222 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.236 -19.442 -1.726 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.181 -17.945 -1.540 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.425 -17.931 -1.250 1.00 0.00 H new ATOM 83 N TRP A 12 -5.237 -15.523 3.109 1.00 0.00 N ATOM 84 CA TRP A 12 -5.267 -14.382 4.006 1.00 0.00 C ATOM 85 C TRP A 12 -4.196 -13.390 3.545 1.00 0.00 C ATOM 86 O TRP A 12 -4.377 -12.179 3.656 1.00 0.00 O ATOM 87 CB TRP A 12 -5.086 -14.822 5.461 1.00 0.00 C ATOM 88 CG TRP A 12 -4.836 -13.668 6.434 1.00 0.00 C ATOM 89 CD1 TRP A 12 -5.740 -12.968 7.133 1.00 0.00 C ATOM 90 CD2 TRP A 12 -3.593 -13.088 6.808 1.00 0.00 C ATOM 91 NE1 TRP A 12 -5.141 -11.999 7.910 1.00 0.00 N ATOM 92 CE2 TRP A 12 -3.770 -12.084 7.695 1.00 0.00 C ATOM 93 CE3 TRP A 12 -2.299 -13.437 6.374 1.00 0.00 C ATOM 94 CZ2 TRP A 12 -2.734 -11.322 8.249 1.00 0.00 C ATOM 95 CZ3 TRP A 12 -1.263 -12.674 6.927 1.00 0.00 C ATOM 96 CH2 TRP A 12 -1.444 -11.642 7.841 1.00 0.00 C ATOM 0 H TRP A 12 -4.944 -16.398 3.543 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.239 -13.889 3.970 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.976 -15.365 5.779 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.250 -15.519 5.518 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -6.805 -13.141 7.093 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -5.616 -11.341 8.528 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.119 -14.234 5.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -2.927 -10.528 8.955 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -0.253 -12.903 6.622 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.596 -11.097 8.228 1.00 0.00 H new ATOM 97 N LEU A 13 -3.104 -13.942 3.036 1.00 0.00 N ATOM 98 CA LEU A 13 -2.005 -13.121 2.557 1.00 0.00 C ATOM 99 C LEU A 13 -2.444 -12.373 1.297 1.00 0.00 C ATOM 100 O LEU A 13 -2.159 -11.187 1.142 1.00 0.00 O ATOM 101 CB LEU A 13 -0.747 -13.971 2.361 1.00 0.00 C ATOM 102 CG LEU A 13 0.500 -13.185 2.773 1.00 0.00 C ATOM 103 CD1 LEU A 13 1.737 -14.085 2.775 1.00 0.00 C ATOM 104 CD2 LEU A 13 0.688 -11.951 1.887 1.00 0.00 C ATOM 0 H LEU A 13 -2.957 -14.947 2.945 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.741 -12.368 3.299 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.821 -14.883 2.953 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.665 -14.274 1.317 1.00 0.00 H new ATOM 0 HG LEU A 13 0.359 -12.829 3.793 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.610 -13.503 3.071 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.590 -14.903 3.480 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.893 -14.491 1.775 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.581 -11.410 2.201 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.799 -12.262 0.848 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.182 -11.300 1.980 1.00 0.00 H new ATOM 105 N ALA A 14 -3.130 -13.100 0.426 1.00 0.00 N ATOM 106 CA ALA A 14 -3.612 -12.520 -0.816 1.00 0.00 C ATOM 107 C ALA A 14 -4.567 -11.368 -0.501 1.00 0.00 C ATOM 108 O ALA A 14 -4.505 -10.315 -1.131 1.00 0.00 O ATOM 109 CB ALA A 14 -4.272 -13.608 -1.665 1.00 0.00 C ATOM 0 H ALA A 14 -3.363 -14.084 0.556 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.783 -12.112 -1.395 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.634 -13.173 -2.597 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.544 -14.388 -1.887 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.110 -14.039 -1.117 1.00 0.00 H new ATOM 110 N LEU A 15 -5.428 -11.606 0.478 1.00 0.00 N ATOM 111 CA LEU A 15 -6.395 -10.601 0.887 1.00 0.00 C ATOM 112 C LEU A 15 -5.657 -9.406 1.492 1.00 0.00 C ATOM 113 O LEU A 15 -6.039 -8.258 1.271 1.00 0.00 O ATOM 114 CB LEU A 15 -7.444 -11.212 1.817 1.00 0.00 C ATOM 115 CG LEU A 15 -8.365 -12.155 1.040 1.00 0.00 C ATOM 116 CD1 LEU A 15 -8.981 -13.205 1.966 1.00 0.00 C ATOM 117 CD2 LEU A 15 -9.432 -11.369 0.274 1.00 0.00 C ATOM 0 H LEU A 15 -5.476 -12.481 1.000 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.947 -10.231 0.023 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.951 -11.757 2.622 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.032 -10.420 2.281 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.766 -12.689 0.302 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.631 -13.862 1.389 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.188 -13.793 2.428 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.564 -12.709 2.742 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.074 -12.062 -0.270 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.034 -10.793 0.977 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.949 -10.692 -0.431 1.00 0.00 H new ATOM 118 N GLY A 16 -4.611 -9.717 2.245 1.00 0.00 N ATOM 119 CA GLY A 16 -3.816 -8.683 2.885 1.00 0.00 C ATOM 120 C GLY A 16 -3.132 -7.794 1.844 1.00 0.00 C ATOM 121 O GLY A 16 -3.073 -6.576 2.007 1.00 0.00 O ATOM 0 H GLY A 16 -4.296 -10.670 2.426 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.453 -8.074 3.526 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.064 -9.142 3.527 1.00 0.00 H new ATOM 122 N THR A 17 -2.633 -8.437 0.800 1.00 0.00 N ATOM 123 CA THR A 17 -1.957 -7.721 -0.267 1.00 0.00 C ATOM 124 C THR A 17 -2.954 -6.868 -1.053 1.00 0.00 C ATOM 125 O THR A 17 -2.627 -5.762 -1.483 1.00 0.00 O ATOM 126 CB THR A 17 -1.219 -8.746 -1.132 1.00 0.00 C ATOM 127 OG1 THR A 17 -0.417 -9.469 -0.202 1.00 0.00 O ATOM 128 CG2 THR A 17 -0.204 -8.095 -2.073 1.00 0.00 C ATOM 0 H THR A 17 -2.683 -9.447 0.670 1.00 0.00 H new ATOM 0 HA THR A 17 -1.222 -7.021 0.131 1.00 0.00 H new ATOM 0 HB THR A 17 -1.941 -9.316 -1.716 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.291 -8.866 -2.663 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.718 -7.402 -2.739 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.539 -7.553 -1.488 1.00 0.00 H new ATOM 129 N ALA A 18 -4.150 -7.413 -1.219 1.00 0.00 N ATOM 130 CA ALA A 18 -5.197 -6.716 -1.945 1.00 0.00 C ATOM 131 C ALA A 18 -5.601 -5.461 -1.170 1.00 0.00 C ATOM 132 O ALA A 18 -5.760 -4.391 -1.755 1.00 0.00 O ATOM 133 CB ALA A 18 -6.376 -7.663 -2.176 1.00 0.00 C ATOM 0 H ALA A 18 -4.417 -8.331 -0.862 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.838 -6.398 -2.924 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.162 -7.140 -2.721 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.043 -8.523 -2.756 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.764 -8.002 -1.215 1.00 0.00 H new ATOM 134 N LEU A 19 -5.755 -5.633 0.135 1.00 0.00 N ATOM 135 CA LEU A 19 -6.137 -4.527 0.996 1.00 0.00 C ATOM 136 C LEU A 19 -5.057 -3.445 0.940 1.00 0.00 C ATOM 137 O LEU A 19 -5.362 -2.269 0.754 1.00 0.00 O ATOM 138 CB LEU A 19 -6.431 -5.028 2.411 1.00 0.00 C ATOM 139 CG LEU A 19 -7.564 -4.217 3.043 1.00 0.00 C ATOM 140 CD1 LEU A 19 -8.010 -4.834 4.369 1.00 0.00 C ATOM 141 CD2 LEU A 19 -7.167 -2.747 3.197 1.00 0.00 C ATOM 0 H LEU A 19 -5.622 -6.522 0.617 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.063 -4.072 0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.704 -6.083 2.380 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.534 -4.949 3.025 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.422 -4.250 2.371 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.816 -4.237 4.795 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.364 -5.851 4.197 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.169 -4.855 5.062 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.990 -2.193 3.649 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.286 -2.673 3.835 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.941 -2.327 2.217 1.00 0.00 H new ATOM 142 N MET A 20 -3.817 -3.883 1.102 1.00 0.00 N ATOM 143 CA MET A 20 -2.690 -2.966 1.071 1.00 0.00 C ATOM 144 C MET A 20 -2.630 -2.215 -0.260 1.00 0.00 C ATOM 145 O MET A 20 -2.345 -1.018 -0.289 1.00 0.00 O ATOM 146 CB MET A 20 -1.391 -3.748 1.276 1.00 0.00 C ATOM 147 CG MET A 20 -0.186 -2.806 1.330 1.00 0.00 C ATOM 148 SD MET A 20 0.569 -2.690 -0.283 1.00 0.00 S ATOM 149 CE MET A 20 1.563 -4.174 -0.266 1.00 0.00 C ATOM 0 H MET A 20 -3.568 -4.860 1.255 1.00 0.00 H new ATOM 0 HA MET A 20 -2.816 -2.237 1.871 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.450 -4.322 2.201 1.00 0.00 H new ATOM 0 HB3 MET A 20 -1.261 -4.464 0.464 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.501 -1.818 1.665 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.540 -3.172 2.055 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.120 -4.249 -1.200 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.261 -4.135 0.571 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.916 -5.044 -0.158 1.00 0.00 H new ATOM 150 N GLY A 21 -2.904 -2.948 -1.329 1.00 0.00 N ATOM 151 CA GLY A 21 -2.883 -2.365 -2.660 1.00 0.00 C ATOM 152 C GLY A 21 -3.932 -1.259 -2.789 1.00 0.00 C ATOM 153 O GLY A 21 -3.641 -0.182 -3.307 1.00 0.00 O ATOM 0 H GLY A 21 -3.142 -3.940 -1.301 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.893 -1.959 -2.868 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.072 -3.139 -3.403 1.00 0.00 H new ATOM 154 N LEU A 22 -5.129 -1.561 -2.310 1.00 0.00 N ATOM 155 CA LEU A 22 -6.222 -0.606 -2.365 1.00 0.00 C ATOM 156 C LEU A 22 -5.872 0.611 -1.507 1.00 0.00 C ATOM 157 O LEU A 22 -6.215 1.741 -1.856 1.00 0.00 O ATOM 158 CB LEU A 22 -7.540 -1.275 -1.973 1.00 0.00 C ATOM 159 CG LEU A 22 -7.976 -2.271 -3.049 1.00 0.00 C ATOM 160 CD1 LEU A 22 -8.842 -3.382 -2.451 1.00 0.00 C ATOM 161 CD2 LEU A 22 -8.679 -1.557 -4.206 1.00 0.00 C ATOM 0 H LEU A 22 -5.366 -2.455 -1.881 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.364 -0.249 -3.385 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.424 -1.789 -1.019 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -8.312 -0.518 -1.835 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.083 -2.744 -3.457 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.138 -4.076 -3.238 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.273 -3.917 -1.690 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.732 -2.946 -1.998 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.978 -2.288 -4.957 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.562 -1.039 -3.831 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.998 -0.834 -4.655 1.00 0.00 H new ATOM 162 N GLY A 23 -5.193 0.342 -0.402 1.00 0.00 N ATOM 163 CA GLY A 23 -4.793 1.402 0.508 1.00 0.00 C ATOM 164 C GLY A 23 -3.773 2.333 -0.150 1.00 0.00 C ATOM 165 O GLY A 23 -3.822 3.548 0.043 1.00 0.00 O ATOM 0 H GLY A 23 -4.909 -0.595 -0.116 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.669 1.974 0.813 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.365 0.968 1.412 1.00 0.00 H new ATOM 166 N THR A 24 -2.872 1.730 -0.910 1.00 0.00 N ATOM 167 CA THR A 24 -1.842 2.491 -1.598 1.00 0.00 C ATOM 168 C THR A 24 -2.460 3.350 -2.702 1.00 0.00 C ATOM 169 O THR A 24 -2.090 4.511 -2.871 1.00 0.00 O ATOM 170 CB THR A 24 -0.790 1.505 -2.112 1.00 0.00 C ATOM 171 OG1 THR A 24 -0.390 0.786 -0.948 1.00 0.00 O ATOM 172 CG2 THR A 24 0.488 2.204 -2.577 1.00 0.00 C ATOM 0 H THR A 24 -2.833 0.723 -1.065 1.00 0.00 H new ATOM 0 HA THR A 24 -1.350 3.191 -0.923 1.00 0.00 H new ATOM 0 HB THR A 24 -1.207 0.925 -2.936 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.004 0.037 -0.799 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.201 1.460 -2.932 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.251 2.895 -3.386 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.924 2.757 -1.745 1.00 0.00 H new ATOM 173 N LEU A 25 -3.393 2.747 -3.425 1.00 0.00 N ATOM 174 CA LEU A 25 -4.067 3.444 -4.509 1.00 0.00 C ATOM 175 C LEU A 25 -4.848 4.628 -3.938 1.00 0.00 C ATOM 176 O LEU A 25 -4.802 5.729 -4.485 1.00 0.00 O ATOM 177 CB LEU A 25 -4.927 2.471 -5.315 1.00 0.00 C ATOM 178 CG LEU A 25 -4.043 1.527 -6.137 1.00 0.00 C ATOM 179 CD1 LEU A 25 -4.764 0.207 -6.416 1.00 0.00 C ATOM 180 CD2 LEU A 25 -3.566 2.205 -7.424 1.00 0.00 C ATOM 0 H LEU A 25 -3.698 1.784 -3.282 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.341 3.850 -5.213 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.560 1.892 -4.642 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.591 3.026 -5.978 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.155 1.291 -5.550 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.115 -0.445 -7.001 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.012 -0.279 -5.472 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.679 0.403 -6.974 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.941 1.514 -7.989 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.429 2.489 -8.027 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.989 3.095 -7.174 1.00 0.00 H new ATOM 181 N TYR A 26 -5.551 4.362 -2.845 1.00 0.00 N ATOM 182 CA TYR A 26 -6.341 5.393 -2.196 1.00 0.00 C ATOM 183 C TYR A 26 -5.454 6.536 -1.701 1.00 0.00 C ATOM 184 O TYR A 26 -5.814 7.706 -1.825 1.00 0.00 O ATOM 185 CB TYR A 26 -7.005 4.720 -0.992 1.00 0.00 C ATOM 186 CG TYR A 26 -7.753 5.687 -0.071 1.00 0.00 C ATOM 187 CD1 TYR A 26 -8.877 6.434 -0.573 1.00 0.00 C ATOM 188 CD2 TYR A 26 -7.355 5.840 1.220 1.00 0.00 C ATOM 189 CE1 TYR A 26 -9.541 7.294 0.244 1.00 0.00 C ATOM 190 CE2 TYR A 26 -8.060 6.750 2.086 1.00 0.00 C ATOM 191 CZ TYR A 26 -9.121 7.456 1.612 1.00 0.00 C ATOM 192 OH TYR A 26 -9.785 8.315 2.431 1.00 0.00 O ATOM 0 H TYR A 26 -5.589 3.448 -2.394 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.066 5.815 -2.892 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.703 3.964 -1.351 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.242 4.200 -0.413 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.193 6.311 -1.599 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.511 5.280 1.596 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -10.383 7.856 -0.133 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.746 6.872 3.112 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.373 8.303 3.320 1.00 0.00 H new ATOM 193 N PHE A 27 -4.309 6.158 -1.150 1.00 0.00 N ATOM 194 CA PHE A 27 -3.367 7.137 -0.635 1.00 0.00 C ATOM 195 C PHE A 27 -2.775 7.977 -1.768 1.00 0.00 C ATOM 196 O PHE A 27 -2.440 9.143 -1.570 1.00 0.00 O ATOM 197 CB PHE A 27 -2.241 6.358 0.048 1.00 0.00 C ATOM 198 CG PHE A 27 -1.107 7.237 0.576 1.00 0.00 C ATOM 199 CD1 PHE A 27 -1.252 7.899 1.756 1.00 0.00 C ATOM 200 CD2 PHE A 27 0.098 7.363 -0.164 1.00 0.00 C ATOM 201 CE1 PHE A 27 -0.200 8.716 2.246 1.00 0.00 C ATOM 202 CE2 PHE A 27 1.106 8.146 0.305 1.00 0.00 C ATOM 203 CZ PHE A 27 0.954 8.837 1.536 1.00 0.00 C ATOM 0 H PHE A 27 -4.013 5.187 -1.049 1.00 0.00 H new ATOM 0 HA PHE A 27 -3.872 7.812 0.056 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.659 5.786 0.876 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.830 5.639 -0.660 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.168 7.803 2.320 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.214 6.837 -1.100 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.316 9.242 3.182 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.022 8.242 -0.259 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.755 9.459 1.909 1.00 0.00 H new ATOM 204 N LEU A 28 -2.665 7.350 -2.930 1.00 0.00 N ATOM 205 CA LEU A 28 -2.119 8.026 -4.095 1.00 0.00 C ATOM 206 C LEU A 28 -3.138 9.042 -4.615 1.00 0.00 C ATOM 207 O LEU A 28 -2.783 10.175 -4.935 1.00 0.00 O ATOM 208 CB LEU A 28 -1.678 7.006 -5.147 1.00 0.00 C ATOM 209 CG LEU A 28 -0.404 7.479 -5.850 1.00 0.00 C ATOM 210 CD1 LEU A 28 0.161 6.383 -6.757 1.00 0.00 C ATOM 211 CD2 LEU A 28 -0.648 8.784 -6.610 1.00 0.00 C ATOM 0 H LEU A 28 -2.944 6.382 -3.090 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.222 8.583 -3.826 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.502 6.040 -4.674 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.473 6.863 -5.879 1.00 0.00 H new ATOM 0 HG LEU A 28 0.348 7.687 -5.089 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.066 6.745 -7.245 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.398 5.503 -6.160 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.578 6.120 -7.514 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.274 9.097 -7.100 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.423 8.629 -7.360 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.969 9.557 -5.912 1.00 0.00 H new ATOM 212 N VAL A 29 -4.386 8.601 -4.681 1.00 0.00 N ATOM 213 CA VAL A 29 -5.459 9.458 -5.155 1.00 0.00 C ATOM 214 C VAL A 29 -5.616 10.645 -4.204 1.00 0.00 C ATOM 215 O VAL A 29 -5.805 11.777 -4.644 1.00 0.00 O ATOM 216 CB VAL A 29 -6.745 8.645 -5.315 1.00 0.00 C ATOM 217 CG1 VAL A 29 -7.960 9.564 -5.470 1.00 0.00 C ATOM 218 CG2 VAL A 29 -6.639 7.675 -6.493 1.00 0.00 C ATOM 0 H VAL A 29 -4.678 7.661 -4.414 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.220 9.861 -6.139 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.883 8.057 -4.408 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.861 8.960 -5.582 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.054 10.195 -4.586 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.832 10.191 -6.352 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.567 7.110 -6.584 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.464 8.236 -7.411 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.810 6.987 -6.325 1.00 0.00 H new ATOM 219 N LYS A 30 -5.531 10.345 -2.916 1.00 0.00 N ATOM 220 CA LYS A 30 -5.661 11.374 -1.897 1.00 0.00 C ATOM 221 C LYS A 30 -4.460 12.318 -1.976 1.00 0.00 C ATOM 222 O LYS A 30 -4.610 13.531 -1.842 1.00 0.00 O ATOM 223 CB LYS A 30 -5.856 10.741 -0.518 1.00 0.00 C ATOM 224 CG LYS A 30 -7.232 10.078 -0.408 1.00 0.00 C ATOM 225 CD LYS A 30 -8.311 11.110 -0.072 1.00 0.00 C ATOM 226 CE LYS A 30 -8.027 11.785 1.271 1.00 0.00 C ATOM 227 NZ LYS A 30 -7.584 10.785 2.269 1.00 0.00 N ATOM 0 H LYS A 30 -5.374 9.404 -2.554 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.552 11.976 -2.075 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.076 10.000 -0.340 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.753 11.504 0.254 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.477 9.582 -1.347 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.208 9.307 0.362 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.356 11.863 -0.859 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.286 10.624 -0.039 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.259 12.548 1.146 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.924 12.291 1.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.671 11.186 3.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.177 9.934 2.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.591 10.531 2.089 1.00 0.00 H new ATOM 228 N GLY A 31 -3.296 11.726 -2.194 1.00 0.00 N ATOM 229 CA GLY A 31 -2.070 12.499 -2.292 1.00 0.00 C ATOM 230 C GLY A 31 -2.130 13.475 -3.469 1.00 0.00 C ATOM 231 O GLY A 31 -1.708 14.624 -3.349 1.00 0.00 O ATOM 0 H GLY A 31 -3.175 10.719 -2.306 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.908 13.050 -1.366 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.221 11.827 -2.415 1.00 0.00 H new ATOM 232 N MET A 32 -2.659 12.983 -4.579 1.00 0.00 N ATOM 233 CA MET A 32 -2.779 13.797 -5.776 1.00 0.00 C ATOM 234 C MET A 32 -3.906 14.821 -5.630 1.00 0.00 C ATOM 235 O MET A 32 -3.832 15.915 -6.189 1.00 0.00 O ATOM 236 CB MET A 32 -3.061 12.896 -6.981 1.00 0.00 C ATOM 237 CG MET A 32 -3.073 13.706 -8.279 1.00 0.00 C ATOM 238 SD MET A 32 -4.750 14.118 -8.727 1.00 0.00 S ATOM 239 CE MET A 32 -5.243 12.596 -9.520 1.00 0.00 C ATOM 0 H MET A 32 -3.010 12.030 -4.675 1.00 0.00 H new ATOM 0 HA MET A 32 -1.842 14.333 -5.924 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.302 12.116 -7.042 1.00 0.00 H new ATOM 0 HB3 MET A 32 -4.021 12.397 -6.850 1.00 0.00 H new ATOM 0 HG2 MET A 32 -2.487 14.617 -8.154 1.00 0.00 H new ATOM 0 HG3 MET A 32 -2.605 13.133 -9.079 1.00 0.00 H new ATOM 0 HE1 MET A 32 -6.274 12.682 -9.863 1.00 0.00 H new ATOM 0 HE2 MET A 32 -4.592 12.402 -10.373 1.00 0.00 H new ATOM 0 HE3 MET A 32 -5.164 11.773 -8.809 1.00 0.00 H new ATOM 312 N ALA A 44 5.026 11.370 0.305 1.00 0.00 N ATOM 313 CA ALA A 44 5.498 10.437 -0.702 1.00 0.00 C ATOM 314 C ALA A 44 5.806 9.092 -0.042 1.00 0.00 C ATOM 315 O ALA A 44 5.404 8.043 -0.544 1.00 0.00 O ATOM 316 CB ALA A 44 6.717 11.028 -1.415 1.00 0.00 C ATOM 0 HA ALA A 44 4.729 10.266 -1.456 1.00 0.00 H new ATOM 0 HB1 ALA A 44 7.071 10.327 -2.171 1.00 0.00 H new ATOM 0 HB2 ALA A 44 6.439 11.967 -1.893 1.00 0.00 H new ATOM 0 HB3 ALA A 44 7.510 11.211 -0.690 1.00 0.00 H new ATOM 317 N ILE A 45 6.516 9.164 1.074 1.00 0.00 N ATOM 318 CA ILE A 45 6.882 7.966 1.808 1.00 0.00 C ATOM 319 C ILE A 45 5.614 7.283 2.327 1.00 0.00 C ATOM 320 O ILE A 45 5.531 6.056 2.347 1.00 0.00 O ATOM 321 CB ILE A 45 7.893 8.298 2.908 1.00 0.00 C ATOM 322 CG1 ILE A 45 9.326 8.087 2.417 1.00 0.00 C ATOM 323 CG2 ILE A 45 7.599 7.503 4.182 1.00 0.00 C ATOM 324 CD1 ILE A 45 9.695 9.109 1.340 1.00 0.00 C ATOM 0 H ILE A 45 6.848 10.035 1.488 1.00 0.00 H new ATOM 0 HA ILE A 45 7.382 7.256 1.150 1.00 0.00 H new ATOM 0 HB ILE A 45 7.791 9.354 3.158 1.00 0.00 H new ATOM 0 HG12 ILE A 45 10.017 8.172 3.255 1.00 0.00 H new ATOM 0 HG13 ILE A 45 9.432 7.078 2.017 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.332 7.758 4.947 1.00 0.00 H new ATOM 0 HG22 ILE A 45 6.599 7.748 4.541 1.00 0.00 H new ATOM 0 HG23 ILE A 45 7.656 6.436 3.966 1.00 0.00 H new ATOM 0 HD11 ILE A 45 10.719 8.935 1.009 1.00 0.00 H new ATOM 0 HD12 ILE A 45 9.017 9.005 0.493 1.00 0.00 H new ATOM 0 HD13 ILE A 45 9.612 10.116 1.750 1.00 0.00 H new ATOM 325 N THR A 46 4.661 8.108 2.732 1.00 0.00 N ATOM 326 CA THR A 46 3.401 7.599 3.248 1.00 0.00 C ATOM 327 C THR A 46 2.564 6.997 2.116 1.00 0.00 C ATOM 328 O THR A 46 1.643 6.222 2.365 1.00 0.00 O ATOM 329 CB THR A 46 2.696 8.741 3.984 1.00 0.00 C ATOM 330 OG1 THR A 46 3.603 9.095 5.023 1.00 0.00 O ATOM 331 CG2 THR A 46 1.442 8.273 4.724 1.00 0.00 C ATOM 0 H THR A 46 4.735 9.125 2.714 1.00 0.00 H new ATOM 0 HA THR A 46 3.563 6.787 3.957 1.00 0.00 H new ATOM 0 HB THR A 46 2.426 9.521 3.272 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.226 9.830 5.550 1.00 0.00 H new ATOM 0 HG21 THR A 46 0.980 9.121 5.229 1.00 0.00 H new ATOM 0 HG22 THR A 46 0.736 7.847 4.011 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.715 7.517 5.460 1.00 0.00 H new ATOM 332 N THR A 47 2.916 7.378 0.896 1.00 0.00 N ATOM 333 CA THR A 47 2.210 6.886 -0.273 1.00 0.00 C ATOM 334 C THR A 47 2.927 5.665 -0.854 1.00 0.00 C ATOM 335 O THR A 47 2.346 4.914 -1.638 1.00 0.00 O ATOM 336 CB THR A 47 2.078 8.043 -1.267 1.00 0.00 C ATOM 337 OG1 THR A 47 1.308 9.015 -0.566 1.00 0.00 O ATOM 338 CG2 THR A 47 1.210 7.680 -2.475 1.00 0.00 C ATOM 0 H THR A 47 3.681 8.022 0.693 1.00 0.00 H new ATOM 0 HA THR A 47 1.208 6.543 -0.015 1.00 0.00 H new ATOM 0 HB THR A 47 3.068 8.344 -1.609 1.00 0.00 H new ATOM 0 HG21 THR A 47 1.149 8.535 -3.149 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.654 6.834 -3.001 1.00 0.00 H new ATOM 0 HG23 THR A 47 0.209 7.412 -2.137 1.00 0.00 H new ATOM 339 N LEU A 48 4.177 5.502 -0.447 1.00 0.00 N ATOM 340 CA LEU A 48 4.978 4.385 -0.917 1.00 0.00 C ATOM 341 C LEU A 48 5.019 3.303 0.164 1.00 0.00 C ATOM 342 O LEU A 48 5.540 2.212 -0.065 1.00 0.00 O ATOM 343 CB LEU A 48 6.362 4.866 -1.358 1.00 0.00 C ATOM 344 CG LEU A 48 6.383 5.123 -2.866 1.00 0.00 C ATOM 345 CD1 LEU A 48 6.312 3.809 -3.648 1.00 0.00 C ATOM 346 CD2 LEU A 48 5.274 6.094 -3.274 1.00 0.00 C ATOM 0 H LEU A 48 4.655 6.125 0.204 1.00 0.00 H new ATOM 0 HA LEU A 48 4.525 3.937 -1.801 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.624 5.779 -0.824 1.00 0.00 H new ATOM 0 HB3 LEU A 48 7.113 4.119 -1.100 1.00 0.00 H new ATOM 0 HG LEU A 48 7.332 5.596 -3.118 1.00 0.00 H new ATOM 0 HD11 LEU A 48 6.329 4.021 -4.717 1.00 0.00 H new ATOM 0 HD12 LEU A 48 7.167 3.184 -3.388 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.390 3.285 -3.396 1.00 0.00 H new ATOM 0 HD21 LEU A 48 5.312 6.259 -4.351 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.305 5.673 -3.006 1.00 0.00 H new ATOM 0 HD23 LEU A 48 5.413 7.043 -2.757 1.00 0.00 H new ATOM 347 N VAL A 49 4.466 3.644 1.319 1.00 0.00 N ATOM 348 CA VAL A 49 4.433 2.714 2.435 1.00 0.00 C ATOM 349 C VAL A 49 3.569 1.506 2.063 1.00 0.00 C ATOM 350 O VAL A 49 3.992 0.363 2.228 1.00 0.00 O ATOM 351 CB VAL A 49 3.948 3.429 3.698 1.00 0.00 C ATOM 352 CG1 VAL A 49 3.003 2.537 4.504 1.00 0.00 C ATOM 353 CG2 VAL A 49 5.128 3.895 4.552 1.00 0.00 C ATOM 0 H VAL A 49 4.038 4.551 1.506 1.00 0.00 H new ATOM 0 HA VAL A 49 5.435 2.343 2.652 1.00 0.00 H new ATOM 0 HB VAL A 49 3.390 4.313 3.390 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.673 3.069 5.396 1.00 0.00 H new ATOM 0 HG12 VAL A 49 2.137 2.280 3.894 1.00 0.00 H new ATOM 0 HG13 VAL A 49 3.524 1.626 4.797 1.00 0.00 H new ATOM 0 HG21 VAL A 49 4.755 4.400 5.443 1.00 0.00 H new ATOM 0 HG22 VAL A 49 5.727 3.033 4.847 1.00 0.00 H new ATOM 0 HG23 VAL A 49 5.744 4.585 3.975 1.00 0.00 H new ATOM 354 N PRO A 50 2.344 1.810 1.556 1.00 0.00 N ATOM 355 CA PRO A 50 1.418 0.762 1.160 1.00 0.00 C ATOM 356 C PRO A 50 1.846 0.124 -0.163 1.00 0.00 C ATOM 357 O PRO A 50 1.433 -0.990 -0.480 1.00 0.00 O ATOM 358 CB PRO A 50 0.063 1.447 1.078 1.00 0.00 C ATOM 359 CG PRO A 50 0.354 2.935 0.977 1.00 0.00 C ATOM 360 CD PRO A 50 1.811 3.154 1.346 1.00 0.00 C ATOM 0 HA PRO A 50 1.390 -0.066 1.869 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.499 1.099 0.211 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -0.540 1.226 1.958 1.00 0.00 H new ATOM 0 HG2 PRO A 50 0.159 3.294 -0.034 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -0.297 3.497 1.646 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.347 3.674 0.552 1.00 0.00 H new ATOM 0 HD3 PRO A 50 1.905 3.763 2.245 1.00 0.00 H new ATOM 361 N ALA A 51 2.667 0.859 -0.899 1.00 0.00 N ATOM 362 CA ALA A 51 3.156 0.377 -2.181 1.00 0.00 C ATOM 363 C ALA A 51 4.203 -0.713 -1.946 1.00 0.00 C ATOM 364 O ALA A 51 4.197 -1.739 -2.625 1.00 0.00 O ATOM 365 CB ALA A 51 3.710 1.551 -2.989 1.00 0.00 C ATOM 0 H ALA A 51 3.006 1.784 -0.633 1.00 0.00 H new ATOM 0 HA ALA A 51 2.345 -0.064 -2.760 1.00 0.00 H new ATOM 0 HB1 ALA A 51 4.077 1.190 -3.950 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.920 2.284 -3.154 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.528 2.017 -2.440 1.00 0.00 H new ATOM 366 N ILE A 52 5.074 -0.455 -0.982 1.00 0.00 N ATOM 367 CA ILE A 52 6.124 -1.404 -0.650 1.00 0.00 C ATOM 368 C ILE A 52 5.512 -2.600 0.081 1.00 0.00 C ATOM 369 O ILE A 52 5.939 -3.737 -0.119 1.00 0.00 O ATOM 370 CB ILE A 52 7.241 -0.712 0.135 1.00 0.00 C ATOM 371 CG1 ILE A 52 7.973 0.309 -0.739 1.00 0.00 C ATOM 372 CG2 ILE A 52 8.199 -1.737 0.744 1.00 0.00 C ATOM 373 CD1 ILE A 52 9.036 -0.372 -1.605 1.00 0.00 C ATOM 0 H ILE A 52 5.075 0.396 -0.420 1.00 0.00 H new ATOM 0 HA ILE A 52 6.591 -1.788 -1.557 1.00 0.00 H new ATOM 0 HB ILE A 52 6.789 -0.163 0.961 1.00 0.00 H new ATOM 0 HG12 ILE A 52 7.257 0.827 -1.377 1.00 0.00 H new ATOM 0 HG13 ILE A 52 8.442 1.064 -0.108 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.983 -1.219 1.296 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.650 -2.391 1.421 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.648 -2.333 -0.051 1.00 0.00 H new ATOM 0 HD11 ILE A 52 9.541 0.376 -2.216 1.00 0.00 H new ATOM 0 HD12 ILE A 52 9.764 -0.869 -0.964 1.00 0.00 H new ATOM 0 HD13 ILE A 52 8.561 -1.109 -2.252 1.00 0.00 H new ATOM 374 N ALA A 53 4.522 -2.305 0.911 1.00 0.00 N ATOM 375 CA ALA A 53 3.849 -3.342 1.670 1.00 0.00 C ATOM 376 C ALA A 53 3.153 -4.305 0.706 1.00 0.00 C ATOM 377 O ALA A 53 3.208 -5.521 0.888 1.00 0.00 O ATOM 378 CB ALA A 53 2.872 -2.700 2.658 1.00 0.00 C ATOM 0 H ALA A 53 4.171 -1.361 1.074 1.00 0.00 H new ATOM 0 HA ALA A 53 4.569 -3.919 2.251 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.366 -3.479 3.228 1.00 0.00 H new ATOM 0 HB2 ALA A 53 3.419 -2.049 3.340 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.134 -2.114 2.111 1.00 0.00 H new ATOM 379 N PHE A 54 2.512 -3.725 -0.299 1.00 0.00 N ATOM 380 CA PHE A 54 1.807 -4.517 -1.292 1.00 0.00 C ATOM 381 C PHE A 54 2.786 -5.329 -2.142 1.00 0.00 C ATOM 382 O PHE A 54 2.510 -6.478 -2.487 1.00 0.00 O ATOM 383 CB PHE A 54 1.058 -3.535 -2.197 1.00 0.00 C ATOM 384 CG PHE A 54 0.398 -4.189 -3.412 1.00 0.00 C ATOM 385 CD1 PHE A 54 -0.802 -4.816 -3.278 1.00 0.00 C ATOM 386 CD2 PHE A 54 1.036 -4.139 -4.680 1.00 0.00 C ATOM 387 CE1 PHE A 54 -1.415 -5.424 -4.406 1.00 0.00 C ATOM 388 CE2 PHE A 54 0.448 -4.720 -5.761 1.00 0.00 C ATOM 389 CZ PHE A 54 -0.804 -5.377 -5.620 1.00 0.00 C ATOM 0 HA PHE A 54 1.130 -5.215 -0.799 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.293 -3.027 -1.610 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.755 -2.771 -2.542 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.288 -4.851 -2.314 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.988 -3.640 -4.786 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.367 -5.924 -4.299 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.933 -4.682 -6.725 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.271 -5.839 -6.477 1.00 0.00 H new ATOM 390 N THR A 55 3.910 -4.701 -2.458 1.00 0.00 N ATOM 391 CA THR A 55 4.931 -5.351 -3.262 1.00 0.00 C ATOM 392 C THR A 55 5.503 -6.561 -2.519 1.00 0.00 C ATOM 393 O THR A 55 5.690 -7.623 -3.108 1.00 0.00 O ATOM 394 CB THR A 55 5.987 -4.303 -3.623 1.00 0.00 C ATOM 395 OG1 THR A 55 5.280 -3.362 -4.426 1.00 0.00 O ATOM 396 CG2 THR A 55 7.064 -4.857 -4.557 1.00 0.00 C ATOM 0 H THR A 55 4.136 -3.748 -2.171 1.00 0.00 H new ATOM 0 HA THR A 55 4.514 -5.745 -4.189 1.00 0.00 H new ATOM 0 HB THR A 55 6.454 -3.928 -2.712 1.00 0.00 H new ATOM 0 HG1 THR A 55 5.011 -2.598 -3.874 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.788 -4.074 -4.782 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.571 -5.692 -4.073 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.602 -5.200 -5.482 1.00 0.00 H new ATOM 397 N MET A 56 5.766 -6.357 -1.236 1.00 0.00 N ATOM 398 CA MET A 56 6.312 -7.418 -0.408 1.00 0.00 C ATOM 399 C MET A 56 5.312 -8.565 -0.253 1.00 0.00 C ATOM 400 O MET A 56 5.681 -9.734 -0.359 1.00 0.00 O ATOM 401 CB MET A 56 6.664 -6.858 0.972 1.00 0.00 C ATOM 402 CG MET A 56 7.925 -5.993 0.908 1.00 0.00 C ATOM 403 SD MET A 56 9.374 -7.033 0.829 1.00 0.00 S ATOM 404 CE MET A 56 10.644 -5.785 0.713 1.00 0.00 C ATOM 0 H MET A 56 5.611 -5.473 -0.751 1.00 0.00 H new ATOM 0 HA MET A 56 7.208 -7.806 -0.893 1.00 0.00 H new ATOM 0 HB2 MET A 56 5.831 -6.266 1.351 1.00 0.00 H new ATOM 0 HB3 MET A 56 6.817 -7.678 1.673 1.00 0.00 H new ATOM 0 HG2 MET A 56 7.886 -5.342 0.034 1.00 0.00 H new ATOM 0 HG3 MET A 56 7.978 -5.347 1.784 1.00 0.00 H new ATOM 0 HE1 MET A 56 11.621 -6.265 0.655 1.00 0.00 H new ATOM 0 HE2 MET A 56 10.482 -5.183 -0.181 1.00 0.00 H new ATOM 0 HE3 MET A 56 10.606 -5.144 1.594 1.00 0.00 H new ATOM 405 N TYR A 57 4.066 -8.190 -0.004 1.00 0.00 N ATOM 406 CA TYR A 57 3.009 -9.173 0.165 1.00 0.00 C ATOM 407 C TYR A 57 2.782 -9.964 -1.125 1.00 0.00 C ATOM 408 O TYR A 57 2.530 -11.166 -1.084 1.00 0.00 O ATOM 409 CB TYR A 57 1.743 -8.380 0.493 1.00 0.00 C ATOM 410 CG TYR A 57 0.477 -9.235 0.583 1.00 0.00 C ATOM 411 CD1 TYR A 57 0.219 -10.019 1.763 1.00 0.00 C ATOM 412 CD2 TYR A 57 -0.404 -9.256 -0.453 1.00 0.00 C ATOM 413 CE1 TYR A 57 -0.904 -10.779 1.843 1.00 0.00 C ATOM 414 CE2 TYR A 57 -1.596 -10.060 -0.369 1.00 0.00 C ATOM 415 CZ TYR A 57 -1.838 -10.802 0.746 1.00 0.00 C ATOM 416 OH TYR A 57 -2.962 -11.561 0.825 1.00 0.00 O ATOM 0 H TYR A 57 3.765 -7.220 0.085 1.00 0.00 H new ATOM 0 HA TYR A 57 3.270 -9.885 0.948 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.887 -7.862 1.441 1.00 0.00 H new ATOM 0 HB3 TYR A 57 1.598 -7.615 -0.270 1.00 0.00 H new ATOM 0 HD1 TYR A 57 0.919 -10.003 2.585 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.210 -8.670 -1.339 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -1.097 -11.366 2.729 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -2.297 -10.074 -1.190 1.00 0.00 H new ATOM 417 N LEU A 58 2.879 -9.253 -2.240 1.00 0.00 N ATOM 418 CA LEU A 58 2.687 -9.874 -3.540 1.00 0.00 C ATOM 419 C LEU A 58 3.806 -10.886 -3.789 1.00 0.00 C ATOM 420 O LEU A 58 3.549 -12.005 -4.229 1.00 0.00 O ATOM 421 CB LEU A 58 2.571 -8.806 -4.630 1.00 0.00 C ATOM 422 CG LEU A 58 2.262 -9.452 -5.983 1.00 0.00 C ATOM 423 CD1 LEU A 58 1.129 -8.714 -6.697 1.00 0.00 C ATOM 424 CD2 LEU A 58 3.521 -9.545 -6.846 1.00 0.00 C ATOM 0 H LEU A 58 3.088 -8.255 -2.270 1.00 0.00 H new ATOM 0 HA LEU A 58 1.748 -10.426 -3.563 1.00 0.00 H new ATOM 0 HB2 LEU A 58 1.784 -8.097 -4.371 1.00 0.00 H new ATOM 0 HB3 LEU A 58 3.501 -8.241 -4.694 1.00 0.00 H new ATOM 0 HG LEU A 58 1.919 -10.471 -5.805 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.930 -9.193 -7.655 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.230 -8.745 -6.082 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.419 -7.676 -6.864 1.00 0.00 H new ATOM 0 HD21 LEU A 58 3.274 -10.008 -7.802 1.00 0.00 H new ATOM 0 HD22 LEU A 58 3.918 -8.545 -7.019 1.00 0.00 H new ATOM 0 HD23 LEU A 58 4.270 -10.149 -6.333 1.00 0.00 H new ATOM 425 N SER A 59 5.024 -10.458 -3.493 1.00 0.00 N ATOM 426 CA SER A 59 6.184 -11.313 -3.678 1.00 0.00 C ATOM 427 C SER A 59 6.059 -12.560 -2.804 1.00 0.00 C ATOM 428 O SER A 59 6.469 -13.648 -3.206 1.00 0.00 O ATOM 429 CB SER A 59 7.479 -10.564 -3.353 1.00 0.00 C ATOM 430 OG SER A 59 7.645 -9.406 -4.167 1.00 0.00 O ATOM 0 H SER A 59 5.233 -9.530 -3.126 1.00 0.00 H new ATOM 0 HA SER A 59 6.223 -11.613 -4.725 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.475 -10.271 -2.303 1.00 0.00 H new ATOM 0 HB3 SER A 59 8.329 -11.231 -3.494 1.00 0.00 H new ATOM 0 HG SER A 59 7.020 -8.709 -3.876 1.00 0.00 H new ATOM 431 N MET A 60 5.490 -12.363 -1.623 1.00 0.00 N ATOM 432 CA MET A 60 5.306 -13.459 -0.688 1.00 0.00 C ATOM 433 C MET A 60 4.210 -14.412 -1.169 1.00 0.00 C ATOM 434 O MET A 60 4.303 -15.622 -0.969 1.00 0.00 O ATOM 435 CB MET A 60 4.931 -12.901 0.687 1.00 0.00 C ATOM 436 CG MET A 60 4.803 -14.022 1.719 1.00 0.00 C ATOM 437 SD MET A 60 3.100 -14.541 1.851 1.00 0.00 S ATOM 438 CE MET A 60 2.479 -13.283 2.955 1.00 0.00 C ATOM 0 H MET A 60 5.150 -11.460 -1.293 1.00 0.00 H new ATOM 0 HA MET A 60 6.241 -14.015 -0.621 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.688 -12.188 1.012 1.00 0.00 H new ATOM 0 HB3 MET A 60 3.989 -12.357 0.618 1.00 0.00 H new ATOM 0 HG2 MET A 60 5.428 -14.867 1.429 1.00 0.00 H new ATOM 0 HG3 MET A 60 5.163 -13.677 2.689 1.00 0.00 H new ATOM 0 HE1 MET A 60 1.444 -13.054 2.700 1.00 0.00 H new ATOM 0 HE2 MET A 60 2.529 -13.644 3.982 1.00 0.00 H new ATOM 0 HE3 MET A 60 3.084 -12.382 2.857 1.00 0.00 H new