USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=7 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 Set 1.1: A 26 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 30 LYS NZ :NH3+ -131:sc= 0.461 (180deg=-0.012) USER MOD Single : A 20 MET CE :methyl -172:sc= -3.1! (180deg=-3.99!) 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 94:sc= 1.26 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 8 -6.158 -21.463 3.155 1.00 0.00 N ATOM 46 CA PRO A 8 -6.804 -20.245 3.615 1.00 0.00 C ATOM 47 C PRO A 8 -5.769 -19.175 3.967 1.00 0.00 C ATOM 48 O PRO A 8 -6.052 -17.980 3.881 1.00 0.00 O ATOM 49 CB PRO A 8 -7.647 -20.672 4.806 1.00 0.00 C ATOM 50 CG PRO A 8 -7.010 -21.947 5.330 1.00 0.00 C ATOM 51 CD PRO A 8 -6.162 -22.540 4.215 1.00 0.00 C ATOM 0 HA PRO A 8 -7.427 -19.784 2.849 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.660 -19.898 5.573 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.682 -20.845 4.510 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.395 -21.735 6.205 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.777 -22.655 5.644 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.153 -22.768 4.558 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.589 -23.470 3.839 1.00 0.00 H new ATOM 52 N GLU A 9 -4.593 -19.640 4.358 1.00 0.00 N ATOM 53 CA GLU A 9 -3.514 -18.739 4.725 1.00 0.00 C ATOM 54 C GLU A 9 -3.044 -17.949 3.502 1.00 0.00 C ATOM 55 O GLU A 9 -2.696 -16.774 3.612 1.00 0.00 O ATOM 56 CB GLU A 9 -2.353 -19.504 5.365 1.00 0.00 C ATOM 57 CG GLU A 9 -1.284 -18.540 5.885 1.00 0.00 C ATOM 58 CD GLU A 9 -0.187 -19.296 6.638 1.00 0.00 C ATOM 59 OE1 GLU A 9 0.600 -20.028 6.018 1.00 0.00 O ATOM 60 OE2 GLU A 9 -0.083 -19.176 7.868 1.00 0.00 O ATOM 0 H GLU A 9 -4.363 -20.631 4.429 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.891 -18.034 5.466 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.725 -20.118 6.185 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.912 -20.182 4.634 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.846 -17.992 5.051 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.743 -17.804 6.545 1.00 0.00 H new ATOM 61 N TRP A 10 -3.047 -18.626 2.362 1.00 0.00 N ATOM 62 CA TRP A 10 -2.626 -18.002 1.120 1.00 0.00 C ATOM 63 C TRP A 10 -3.677 -16.961 0.732 1.00 0.00 C ATOM 64 O TRP A 10 -3.342 -15.903 0.203 1.00 0.00 O ATOM 65 CB TRP A 10 -2.392 -19.053 0.031 1.00 0.00 C ATOM 66 CG TRP A 10 -1.825 -18.484 -1.271 1.00 0.00 C ATOM 67 CD1 TRP A 10 -0.543 -18.421 -1.653 1.00 0.00 C ATOM 68 CD2 TRP A 10 -2.533 -17.899 -2.356 1.00 0.00 C ATOM 69 NE1 TRP A 10 -0.414 -17.838 -2.897 1.00 0.00 N ATOM 70 CE2 TRP A 10 -1.690 -17.509 -3.337 1.00 0.00 C ATOM 71 CE3 TRP A 10 -3.923 -17.704 -2.491 1.00 0.00 C ATOM 72 CZ2 TRP A 10 -2.089 -16.900 -4.532 1.00 0.00 C ATOM 73 CZ3 TRP A 10 -4.321 -17.096 -3.686 1.00 0.00 C ATOM 74 CH2 TRP A 10 -3.455 -16.695 -4.695 1.00 0.00 C ATOM 0 H TRP A 10 -3.335 -19.601 2.273 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.669 -17.497 1.247 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.708 -19.811 0.413 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.335 -19.555 -0.184 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.286 -18.781 -1.062 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.458 -17.678 -3.401 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.628 -18.002 -1.729 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.375 -16.605 -5.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.377 -16.926 -3.835 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.836 -16.231 -5.593 1.00 0.00 H new ATOM 75 N ILE A 11 -4.928 -17.301 1.010 1.00 0.00 N ATOM 76 CA ILE A 11 -6.032 -16.408 0.696 1.00 0.00 C ATOM 77 C ILE A 11 -5.966 -15.183 1.610 1.00 0.00 C ATOM 78 O ILE A 11 -6.294 -14.073 1.192 1.00 0.00 O ATOM 79 CB ILE A 11 -7.364 -17.157 0.767 1.00 0.00 C ATOM 80 CG1 ILE A 11 -7.436 -18.249 -0.303 1.00 0.00 C ATOM 81 CG2 ILE A 11 -8.543 -16.188 0.678 1.00 0.00 C ATOM 82 CD1 ILE A 11 -7.838 -17.664 -1.657 1.00 0.00 C ATOM 0 H ILE A 11 -5.201 -18.181 1.448 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.950 -16.047 -0.329 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.427 -17.651 1.736 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.468 -18.743 -0.389 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.157 -19.010 -0.003 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.478 -16.746 0.731 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.496 -15.480 1.506 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.497 -15.645 -0.266 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.882 -18.461 -2.399 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.817 -17.192 -1.573 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.102 -16.921 -1.965 1.00 0.00 H new ATOM 83 N TRP A 12 -5.540 -15.424 2.841 1.00 0.00 N ATOM 84 CA TRP A 12 -5.428 -14.355 3.819 1.00 0.00 C ATOM 85 C TRP A 12 -4.289 -13.433 3.381 1.00 0.00 C ATOM 86 O TRP A 12 -4.370 -12.217 3.551 1.00 0.00 O ATOM 87 CB TRP A 12 -5.235 -14.919 5.228 1.00 0.00 C ATOM 88 CG TRP A 12 -4.885 -13.861 6.278 1.00 0.00 C ATOM 89 CD1 TRP A 12 -5.724 -13.152 7.046 1.00 0.00 C ATOM 90 CD2 TRP A 12 -3.598 -13.402 6.666 1.00 0.00 C ATOM 91 NE1 TRP A 12 -5.041 -12.290 7.879 1.00 0.00 N ATOM 92 CE2 TRP A 12 -3.684 -12.458 7.628 1.00 0.00 C ATOM 93 CE3 TRP A 12 -2.340 -13.809 6.177 1.00 0.00 C ATOM 94 CZ2 TRP A 12 -2.586 -11.815 8.212 1.00 0.00 C ATOM 95 CZ3 TRP A 12 -1.241 -13.167 6.763 1.00 0.00 C ATOM 96 CH2 TRP A 12 -1.330 -12.194 7.752 1.00 0.00 C ATOM 0 H TRP A 12 -5.268 -16.345 3.184 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.349 -13.773 3.864 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.148 -15.430 5.532 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.444 -15.668 5.204 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -6.800 -13.244 7.016 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -5.455 -11.648 8.555 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.231 -14.560 5.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -2.708 -11.065 8.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -0.255 -13.448 6.422 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.438 -11.740 8.157 1.00 0.00 H new ATOM 97 N LEU A 13 -3.253 -14.046 2.826 1.00 0.00 N ATOM 98 CA LEU A 13 -2.099 -13.295 2.362 1.00 0.00 C ATOM 99 C LEU A 13 -2.502 -12.444 1.157 1.00 0.00 C ATOM 100 O LEU A 13 -2.163 -11.263 1.084 1.00 0.00 O ATOM 101 CB LEU A 13 -0.924 -14.235 2.087 1.00 0.00 C ATOM 102 CG LEU A 13 0.396 -13.574 2.491 1.00 0.00 C ATOM 103 CD1 LEU A 13 1.555 -14.570 2.412 1.00 0.00 C ATOM 104 CD2 LEU A 13 0.659 -12.321 1.653 1.00 0.00 C ATOM 0 H LEU A 13 -3.189 -15.055 2.687 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.753 -12.609 3.136 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.057 -15.164 2.641 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.899 -14.495 1.029 1.00 0.00 H new ATOM 0 HG LEU A 13 0.316 -13.256 3.531 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.481 -14.075 2.704 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.363 -15.406 3.085 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.648 -14.940 1.391 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.603 -11.870 1.959 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.712 -12.593 0.599 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.150 -11.606 1.803 1.00 0.00 H new ATOM 105 N ALA A 14 -3.217 -13.076 0.238 1.00 0.00 N ATOM 106 CA ALA A 14 -3.669 -12.392 -0.961 1.00 0.00 C ATOM 107 C ALA A 14 -4.594 -11.237 -0.567 1.00 0.00 C ATOM 108 O ALA A 14 -4.539 -10.163 -1.163 1.00 0.00 O ATOM 109 CB ALA A 14 -4.351 -13.392 -1.894 1.00 0.00 C ATOM 0 H ALA A 14 -3.495 -14.056 0.300 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.823 -11.967 -1.502 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.690 -12.878 -2.793 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.644 -14.175 -2.168 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.207 -13.838 -1.387 1.00 0.00 H new ATOM 110 N LEU A 15 -5.422 -11.501 0.433 1.00 0.00 N ATOM 111 CA LEU A 15 -6.358 -10.498 0.913 1.00 0.00 C ATOM 112 C LEU A 15 -5.580 -9.332 1.526 1.00 0.00 C ATOM 113 O LEU A 15 -5.930 -8.171 1.320 1.00 0.00 O ATOM 114 CB LEU A 15 -7.374 -11.127 1.868 1.00 0.00 C ATOM 115 CG LEU A 15 -8.317 -10.060 2.427 1.00 0.00 C ATOM 116 CD1 LEU A 15 -9.192 -9.469 1.320 1.00 0.00 C ATOM 117 CD2 LEU A 15 -9.150 -10.615 3.584 1.00 0.00 C ATOM 0 H LEU A 15 -5.464 -12.394 0.924 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.940 -10.094 0.085 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.949 -11.891 1.345 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.853 -11.625 2.686 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.713 -9.246 2.829 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.853 -8.713 1.743 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.558 -9.012 0.560 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.789 -10.260 0.867 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.812 -9.836 3.963 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.746 -11.457 3.232 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.487 -10.948 4.383 1.00 0.00 H new ATOM 118 N GLY A 16 -4.538 -9.681 2.264 1.00 0.00 N ATOM 119 CA GLY A 16 -3.706 -8.678 2.909 1.00 0.00 C ATOM 120 C GLY A 16 -3.000 -7.803 1.870 1.00 0.00 C ATOM 121 O GLY A 16 -2.915 -6.587 2.034 1.00 0.00 O ATOM 0 H GLY A 16 -4.250 -10.645 2.431 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.320 -8.054 3.559 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.966 -9.167 3.542 1.00 0.00 H new ATOM 122 N THR A 17 -2.512 -8.457 0.826 1.00 0.00 N ATOM 123 CA THR A 17 -1.816 -7.754 -0.238 1.00 0.00 C ATOM 124 C THR A 17 -2.784 -6.845 -0.998 1.00 0.00 C ATOM 125 O THR A 17 -2.414 -5.746 -1.413 1.00 0.00 O ATOM 126 CB THR A 17 -1.137 -8.796 -1.128 1.00 0.00 C ATOM 127 OG1 THR A 17 -0.364 -9.576 -0.219 1.00 0.00 O ATOM 128 CG2 THR A 17 -0.098 -8.177 -2.065 1.00 0.00 C ATOM 0 H THR A 17 -2.585 -9.466 0.694 1.00 0.00 H new ATOM 0 HA THR A 17 -1.045 -7.095 0.162 1.00 0.00 H new ATOM 0 HB THR A 17 -1.891 -9.319 -1.717 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.354 -8.959 -2.675 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.582 -7.446 -2.713 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.675 -7.684 -1.476 1.00 0.00 H new ATOM 129 N ALA A 18 -4.005 -7.333 -1.157 1.00 0.00 N ATOM 130 CA ALA A 18 -5.029 -6.579 -1.860 1.00 0.00 C ATOM 131 C ALA A 18 -5.437 -5.372 -1.012 1.00 0.00 C ATOM 132 O ALA A 18 -5.703 -4.296 -1.546 1.00 0.00 O ATOM 133 CB ALA A 18 -6.211 -7.495 -2.177 1.00 0.00 C ATOM 0 H ALA A 18 -4.309 -8.243 -0.810 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.646 -6.203 -2.809 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.979 -6.929 -2.704 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.874 -8.320 -2.804 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.624 -7.890 -1.249 1.00 0.00 H new ATOM 134 N LEU A 19 -5.476 -5.591 0.294 1.00 0.00 N ATOM 135 CA LEU A 19 -5.847 -4.536 1.220 1.00 0.00 C ATOM 136 C LEU A 19 -4.785 -3.435 1.185 1.00 0.00 C ATOM 137 O LEU A 19 -5.114 -2.251 1.121 1.00 0.00 O ATOM 138 CB LEU A 19 -6.093 -5.109 2.617 1.00 0.00 C ATOM 139 CG LEU A 19 -6.579 -4.014 3.568 1.00 0.00 C ATOM 140 CD1 LEU A 19 -7.801 -4.481 4.364 1.00 0.00 C ATOM 141 CD2 LEU A 19 -5.447 -3.539 4.480 1.00 0.00 C ATOM 0 H LEU A 19 -5.256 -6.485 0.733 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.790 -4.080 0.918 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.833 -5.907 2.564 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.174 -5.551 3.002 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.893 -3.157 2.972 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.126 -3.684 5.032 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.609 -4.731 3.677 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.538 -5.362 4.950 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.819 -2.761 5.146 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.080 -4.378 5.071 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.634 -3.140 3.873 1.00 0.00 H new ATOM 142 N MET A 20 -3.532 -3.865 1.230 1.00 0.00 N ATOM 143 CA MET A 20 -2.420 -2.932 1.205 1.00 0.00 C ATOM 144 C MET A 20 -2.381 -2.160 -0.115 1.00 0.00 C ATOM 145 O MET A 20 -2.153 -0.951 -0.126 1.00 0.00 O ATOM 146 CB MET A 20 -1.106 -3.696 1.389 1.00 0.00 C ATOM 147 CG MET A 20 -0.930 -4.140 2.842 1.00 0.00 C ATOM 148 SD MET A 20 0.352 -5.378 2.950 1.00 0.00 S ATOM 149 CE MET A 20 1.797 -4.333 2.869 1.00 0.00 C ATOM 0 H MET A 20 -3.263 -4.848 1.284 1.00 0.00 H new ATOM 0 HA MET A 20 -2.552 -2.218 2.018 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.093 -4.567 0.734 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.269 -3.063 1.094 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.673 -3.283 3.464 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.868 -4.542 3.225 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.689 -4.952 2.780 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.723 -3.677 2.002 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.862 -3.731 3.775 1.00 0.00 H new ATOM 150 N GLY A 21 -2.607 -2.890 -1.197 1.00 0.00 N ATOM 151 CA GLY A 21 -2.601 -2.289 -2.520 1.00 0.00 C ATOM 152 C GLY A 21 -3.725 -1.262 -2.661 1.00 0.00 C ATOM 153 O GLY A 21 -3.537 -0.208 -3.267 1.00 0.00 O ATOM 0 H GLY A 21 -2.795 -3.892 -1.185 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.640 -1.808 -2.700 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.716 -3.065 -3.276 1.00 0.00 H new ATOM 154 N LEU A 22 -4.872 -1.604 -2.090 1.00 0.00 N ATOM 155 CA LEU A 22 -6.027 -0.725 -2.145 1.00 0.00 C ATOM 156 C LEU A 22 -5.740 0.538 -1.331 1.00 0.00 C ATOM 157 O LEU A 22 -6.094 1.642 -1.744 1.00 0.00 O ATOM 158 CB LEU A 22 -7.288 -1.467 -1.702 1.00 0.00 C ATOM 159 CG LEU A 22 -8.492 -0.523 -1.694 1.00 0.00 C ATOM 160 CD1 LEU A 22 -8.827 -0.049 -3.109 1.00 0.00 C ATOM 161 CD2 LEU A 22 -9.694 -1.174 -1.007 1.00 0.00 C ATOM 0 H LEU A 22 -5.025 -2.478 -1.587 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.215 -0.409 -3.171 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.479 -2.304 -2.374 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.140 -1.885 -0.706 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.229 0.361 -1.113 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.686 0.621 -3.075 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.971 0.480 -3.528 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.063 -0.910 -3.735 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.536 -0.482 -1.015 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.968 -2.085 -1.539 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.435 -1.419 0.023 1.00 0.00 H new ATOM 162 N GLY A 23 -5.102 0.334 -0.188 1.00 0.00 N ATOM 163 CA GLY A 23 -4.763 1.442 0.690 1.00 0.00 C ATOM 164 C GLY A 23 -3.787 2.402 0.008 1.00 0.00 C ATOM 165 O GLY A 23 -3.939 3.619 0.103 1.00 0.00 O ATOM 0 H GLY A 23 -4.810 -0.583 0.151 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.669 1.978 0.972 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.320 1.060 1.610 1.00 0.00 H new ATOM 166 N THR A 24 -2.807 1.819 -0.667 1.00 0.00 N ATOM 167 CA THR A 24 -1.806 2.608 -1.365 1.00 0.00 C ATOM 168 C THR A 24 -2.443 3.367 -2.531 1.00 0.00 C ATOM 169 O THR A 24 -2.111 4.524 -2.779 1.00 0.00 O ATOM 170 CB THR A 24 -0.678 1.668 -1.795 1.00 0.00 C ATOM 171 OG1 THR A 24 -0.290 1.018 -0.588 1.00 0.00 O ATOM 172 CG2 THR A 24 0.579 2.424 -2.232 1.00 0.00 C ATOM 0 H THR A 24 -2.685 0.809 -0.745 1.00 0.00 H new ATOM 0 HA THR A 24 -1.381 3.372 -0.715 1.00 0.00 H new ATOM 0 HB THR A 24 -1.024 1.035 -2.613 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.349 1.711 -2.527 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.340 3.070 -3.077 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.945 3.031 -1.404 1.00 0.00 H new ATOM 173 N LEU A 25 -3.347 2.682 -3.218 1.00 0.00 N ATOM 174 CA LEU A 25 -4.033 3.276 -4.352 1.00 0.00 C ATOM 175 C LEU A 25 -4.865 4.467 -3.872 1.00 0.00 C ATOM 176 O LEU A 25 -4.845 5.531 -4.488 1.00 0.00 O ATOM 177 CB LEU A 25 -4.848 2.218 -5.099 1.00 0.00 C ATOM 178 CG LEU A 25 -5.641 2.860 -6.239 1.00 0.00 C ATOM 179 CD1 LEU A 25 -4.705 3.421 -7.311 1.00 0.00 C ATOM 180 CD2 LEU A 25 -6.657 1.875 -6.822 1.00 0.00 C ATOM 0 H LEU A 25 -3.620 1.721 -3.010 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.313 3.660 -5.075 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.183 1.452 -5.497 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.530 1.721 -4.409 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.204 3.700 -5.833 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.295 3.871 -8.109 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.056 4.177 -6.868 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.096 2.615 -7.720 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.207 2.356 -7.631 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.135 1.000 -7.209 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.353 1.566 -6.042 1.00 0.00 H new ATOM 181 N TYR A 26 -5.579 4.246 -2.776 1.00 0.00 N ATOM 182 CA TYR A 26 -6.416 5.288 -2.207 1.00 0.00 C ATOM 183 C TYR A 26 -5.576 6.485 -1.760 1.00 0.00 C ATOM 184 O TYR A 26 -5.996 7.632 -1.905 1.00 0.00 O ATOM 185 CB TYR A 26 -7.088 4.666 -0.981 1.00 0.00 C ATOM 186 CG TYR A 26 -8.079 5.594 -0.277 1.00 0.00 C ATOM 187 CD1 TYR A 26 -9.367 5.670 -0.709 1.00 0.00 C ATOM 188 CD2 TYR A 26 -7.648 6.389 0.845 1.00 0.00 C ATOM 189 CE1 TYR A 26 -10.299 6.543 -0.044 1.00 0.00 C ATOM 190 CE2 TYR A 26 -8.530 7.214 1.472 1.00 0.00 C ATOM 191 CZ TYR A 26 -9.892 7.293 1.014 1.00 0.00 C ATOM 192 OH TYR A 26 -10.773 8.119 1.641 1.00 0.00 O ATOM 0 H TYR A 26 -5.594 3.361 -2.268 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.136 5.646 -2.943 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.609 3.759 -1.286 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.318 4.367 -0.270 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.690 5.075 -1.551 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.626 6.330 1.188 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.322 6.602 -0.386 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.208 7.810 2.313 1.00 0.00 H new ATOM 0 HH TYR A 26 -10.321 8.582 2.377 1.00 0.00 H new ATOM 193 N PHE A 27 -4.403 6.178 -1.226 1.00 0.00 N ATOM 194 CA PHE A 27 -3.500 7.214 -0.757 1.00 0.00 C ATOM 195 C PHE A 27 -2.952 8.034 -1.926 1.00 0.00 C ATOM 196 O PHE A 27 -2.729 9.238 -1.796 1.00 0.00 O ATOM 197 CB PHE A 27 -2.337 6.510 -0.056 1.00 0.00 C ATOM 198 CG PHE A 27 -1.264 7.461 0.480 1.00 0.00 C ATOM 199 CD1 PHE A 27 -1.453 8.115 1.726 1.00 0.00 C ATOM 200 CD2 PHE A 27 -0.130 7.678 -0.238 1.00 0.00 C ATOM 201 CE1 PHE A 27 -0.499 8.961 2.201 1.00 0.00 C ATOM 202 CE2 PHE A 27 0.866 8.560 0.258 1.00 0.00 C ATOM 203 CZ PHE A 27 0.686 9.189 1.451 1.00 0.00 C ATOM 0 H PHE A 27 -4.057 5.226 -1.108 1.00 0.00 H new ATOM 0 HA PHE A 27 -4.029 7.893 -0.088 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.730 5.919 0.771 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.874 5.813 -0.754 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.353 7.941 2.296 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.013 7.180 -1.185 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.643 9.459 3.148 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.767 8.732 -0.312 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.443 9.861 1.827 1.00 0.00 H new ATOM 204 N LEU A 28 -2.748 7.351 -3.042 1.00 0.00 N ATOM 205 CA LEU A 28 -2.231 8.001 -4.234 1.00 0.00 C ATOM 206 C LEU A 28 -3.317 8.894 -4.837 1.00 0.00 C ATOM 207 O LEU A 28 -3.032 9.994 -5.308 1.00 0.00 O ATOM 208 CB LEU A 28 -1.676 6.965 -5.213 1.00 0.00 C ATOM 209 CG LEU A 28 -0.357 6.389 -4.695 1.00 0.00 C ATOM 210 CD1 LEU A 28 -0.075 5.018 -5.312 1.00 0.00 C ATOM 211 CD2 LEU A 28 0.796 7.369 -4.925 1.00 0.00 C ATOM 0 H LEU A 28 -2.931 6.353 -3.146 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.391 8.647 -3.979 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.400 6.162 -5.351 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.520 7.425 -6.189 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.448 6.244 -3.619 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.869 4.632 -4.926 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.881 4.330 -5.054 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.012 5.113 -6.396 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.722 6.936 -4.548 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.897 7.569 -5.992 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.591 8.302 -4.399 1.00 0.00 H new ATOM 212 N VAL A 29 -4.541 8.388 -4.800 1.00 0.00 N ATOM 213 CA VAL A 29 -5.673 9.126 -5.336 1.00 0.00 C ATOM 214 C VAL A 29 -5.868 10.410 -4.528 1.00 0.00 C ATOM 215 O VAL A 29 -6.124 11.470 -5.094 1.00 0.00 O ATOM 216 CB VAL A 29 -6.917 8.236 -5.354 1.00 0.00 C ATOM 217 CG1 VAL A 29 -8.188 9.074 -5.496 1.00 0.00 C ATOM 218 CG2 VAL A 29 -6.825 7.185 -6.463 1.00 0.00 C ATOM 0 H VAL A 29 -4.774 7.476 -4.407 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.484 9.418 -6.369 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.967 7.711 -4.400 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.058 8.417 -5.506 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.264 9.764 -4.656 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.149 9.639 -6.427 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.722 6.566 -6.453 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.738 7.682 -7.429 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.949 6.557 -6.298 1.00 0.00 H new ATOM 219 N LYS A 30 -5.739 10.270 -3.216 1.00 0.00 N ATOM 220 CA LYS A 30 -5.898 11.407 -2.325 1.00 0.00 C ATOM 221 C LYS A 30 -4.663 12.304 -2.423 1.00 0.00 C ATOM 222 O LYS A 30 -4.756 13.516 -2.232 1.00 0.00 O ATOM 223 CB LYS A 30 -6.199 10.932 -0.902 1.00 0.00 C ATOM 224 CG LYS A 30 -7.587 10.291 -0.820 1.00 0.00 C ATOM 225 CD LYS A 30 -8.685 11.358 -0.831 1.00 0.00 C ATOM 226 CE LYS A 30 -10.015 10.780 -0.344 1.00 0.00 C ATOM 227 NZ LYS A 30 -10.533 9.783 -1.306 1.00 0.00 N ATOM 0 H LYS A 30 -5.527 9.388 -2.750 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.755 12.010 -2.626 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.443 10.213 -0.587 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.143 11.775 -0.214 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.728 9.611 -1.660 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.663 9.695 0.089 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.392 12.193 -0.194 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.804 11.753 -1.840 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.880 10.315 0.632 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.742 11.582 -0.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.531 9.988 -1.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.979 9.829 -2.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.453 8.831 -0.896 1.00 0.00 H new ATOM 228 N GLY A 31 -3.536 11.675 -2.721 1.00 0.00 N ATOM 229 CA GLY A 31 -2.284 12.401 -2.848 1.00 0.00 C ATOM 230 C GLY A 31 -2.327 13.365 -4.037 1.00 0.00 C ATOM 231 O GLY A 31 -1.884 14.507 -3.929 1.00 0.00 O ATOM 0 H GLY A 31 -3.464 10.670 -2.878 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.087 12.957 -1.931 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.462 11.696 -2.976 1.00 0.00 H new ATOM 232 N MET A 32 -2.865 12.868 -5.141 1.00 0.00 N ATOM 233 CA MET A 32 -2.972 13.671 -6.347 1.00 0.00 C ATOM 234 C MET A 32 -4.185 14.600 -6.281 1.00 0.00 C ATOM 235 O MET A 32 -4.148 15.713 -6.803 1.00 0.00 O ATOM 236 CB MET A 32 -3.098 12.751 -7.562 1.00 0.00 C ATOM 237 CG MET A 32 -1.791 11.998 -7.819 1.00 0.00 C ATOM 238 SD MET A 32 -1.936 11.008 -9.296 1.00 0.00 S ATOM 239 CE MET A 32 -2.743 9.565 -8.625 1.00 0.00 C ATOM 0 H MET A 32 -3.231 11.920 -5.226 1.00 0.00 H new ATOM 0 HA MET A 32 -2.074 14.283 -6.435 1.00 0.00 H new ATOM 0 HB2 MET A 32 -3.907 12.038 -7.400 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.362 13.338 -8.441 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.969 12.706 -7.925 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.555 11.361 -6.966 1.00 0.00 H new ATOM 0 HE1 MET A 32 -2.910 8.839 -9.420 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.113 9.121 -7.855 1.00 0.00 H new ATOM 0 HE3 MET A 32 -3.700 9.853 -8.189 1.00 0.00 H new ATOM 312 N ALA A 44 5.764 11.104 0.184 1.00 0.00 N ATOM 313 CA ALA A 44 5.768 10.127 -0.892 1.00 0.00 C ATOM 314 C ALA A 44 5.828 8.720 -0.297 1.00 0.00 C ATOM 315 O ALA A 44 5.079 7.834 -0.706 1.00 0.00 O ATOM 316 CB ALA A 44 6.938 10.411 -1.838 1.00 0.00 C ATOM 0 HA ALA A 44 4.852 10.199 -1.478 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.940 9.678 -2.644 1.00 0.00 H new ATOM 0 HB2 ALA A 44 6.832 11.411 -2.257 1.00 0.00 H new ATOM 0 HB3 ALA A 44 7.876 10.346 -1.286 1.00 0.00 H new ATOM 317 N ILE A 45 6.731 8.555 0.661 1.00 0.00 N ATOM 318 CA ILE A 45 6.898 7.269 1.317 1.00 0.00 C ATOM 319 C ILE A 45 5.607 6.901 2.048 1.00 0.00 C ATOM 320 O ILE A 45 5.173 5.752 2.006 1.00 0.00 O ATOM 321 CB ILE A 45 8.132 7.285 2.220 1.00 0.00 C ATOM 322 CG1 ILE A 45 9.418 7.349 1.392 1.00 0.00 C ATOM 323 CG2 ILE A 45 8.126 6.093 3.183 1.00 0.00 C ATOM 324 CD1 ILE A 45 10.579 7.900 2.226 1.00 0.00 C ATOM 0 H ILE A 45 7.353 9.290 0.997 1.00 0.00 H new ATOM 0 HA ILE A 45 7.080 6.487 0.580 1.00 0.00 H new ATOM 0 HB ILE A 45 8.097 8.188 2.829 1.00 0.00 H new ATOM 0 HG12 ILE A 45 9.669 6.354 1.025 1.00 0.00 H new ATOM 0 HG13 ILE A 45 9.261 7.981 0.518 1.00 0.00 H new ATOM 0 HG21 ILE A 45 9.015 6.130 3.813 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.235 6.136 3.810 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.124 5.164 2.612 1.00 0.00 H new ATOM 0 HD11 ILE A 45 11.481 7.935 1.615 1.00 0.00 H new ATOM 0 HD12 ILE A 45 10.335 8.905 2.571 1.00 0.00 H new ATOM 0 HD13 ILE A 45 10.749 7.252 3.086 1.00 0.00 H new ATOM 325 N THR A 46 5.028 7.899 2.697 1.00 0.00 N ATOM 326 CA THR A 46 3.793 7.696 3.435 1.00 0.00 C ATOM 327 C THR A 46 2.660 7.304 2.484 1.00 0.00 C ATOM 328 O THR A 46 1.719 6.622 2.881 1.00 0.00 O ATOM 329 CB THR A 46 3.501 8.968 4.236 1.00 0.00 C ATOM 330 OG1 THR A 46 4.623 9.090 5.109 1.00 0.00 O ATOM 331 CG2 THR A 46 2.309 8.810 5.174 1.00 0.00 C ATOM 0 H THR A 46 5.391 8.852 2.727 1.00 0.00 H new ATOM 0 HA THR A 46 3.887 6.868 4.138 1.00 0.00 H new ATOM 0 HB THR A 46 3.311 9.794 3.551 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.519 9.890 5.665 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.147 9.741 5.717 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.419 8.569 4.593 1.00 0.00 H new ATOM 0 HG23 THR A 46 2.508 8.007 5.883 1.00 0.00 H new ATOM 332 N THR A 47 2.787 7.759 1.246 1.00 0.00 N ATOM 333 CA THR A 47 1.786 7.468 0.235 1.00 0.00 C ATOM 334 C THR A 47 2.093 6.134 -0.450 1.00 0.00 C ATOM 335 O THR A 47 1.216 5.535 -1.072 1.00 0.00 O ATOM 336 CB THR A 47 1.733 8.649 -0.735 1.00 0.00 C ATOM 337 OG1 THR A 47 1.393 9.761 0.089 1.00 0.00 O ATOM 338 CG2 THR A 47 0.568 8.546 -1.720 1.00 0.00 C ATOM 0 H THR A 47 3.569 8.328 0.921 1.00 0.00 H new ATOM 0 HA THR A 47 0.798 7.351 0.680 1.00 0.00 H new ATOM 0 HB THR A 47 2.671 8.707 -1.287 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.577 9.409 -2.385 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.668 7.634 -2.308 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.373 8.522 -1.170 1.00 0.00 H new ATOM 339 N LEU A 48 3.340 5.709 -0.312 1.00 0.00 N ATOM 340 CA LEU A 48 3.772 4.454 -0.908 1.00 0.00 C ATOM 341 C LEU A 48 3.860 3.382 0.179 1.00 0.00 C ATOM 342 O LEU A 48 4.432 2.315 -0.042 1.00 0.00 O ATOM 343 CB LEU A 48 5.076 4.655 -1.681 1.00 0.00 C ATOM 344 CG LEU A 48 4.786 4.898 -3.163 1.00 0.00 C ATOM 345 CD1 LEU A 48 4.186 6.288 -3.387 1.00 0.00 C ATOM 346 CD2 LEU A 48 6.042 4.673 -4.013 1.00 0.00 C ATOM 0 H LEU A 48 4.065 6.209 0.203 1.00 0.00 H new ATOM 0 HA LEU A 48 3.043 4.106 -1.639 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.624 5.502 -1.268 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.712 3.777 -1.568 1.00 0.00 H new ATOM 0 HG LEU A 48 4.042 4.171 -3.487 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.990 6.433 -4.449 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.253 6.375 -2.831 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.887 7.047 -3.041 1.00 0.00 H new ATOM 0 HD21 LEU A 48 5.808 4.852 -5.062 1.00 0.00 H new ATOM 0 HD22 LEU A 48 6.826 5.360 -3.693 1.00 0.00 H new ATOM 0 HD23 LEU A 48 6.387 3.646 -3.888 1.00 0.00 H new ATOM 347 N VAL A 49 3.286 3.699 1.330 1.00 0.00 N ATOM 348 CA VAL A 49 3.293 2.776 2.450 1.00 0.00 C ATOM 349 C VAL A 49 2.583 1.483 2.046 1.00 0.00 C ATOM 350 O VAL A 49 3.105 0.389 2.257 1.00 0.00 O ATOM 351 CB VAL A 49 2.670 3.440 3.679 1.00 0.00 C ATOM 352 CG1 VAL A 49 1.799 2.450 4.457 1.00 0.00 C ATOM 353 CG2 VAL A 49 3.748 4.048 4.579 1.00 0.00 C ATOM 0 H VAL A 49 2.812 4.584 1.511 1.00 0.00 H new ATOM 0 HA VAL A 49 4.316 2.514 2.721 1.00 0.00 H new ATOM 0 HB VAL A 49 2.027 4.249 3.332 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.369 2.949 5.326 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.998 2.086 3.813 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.409 1.609 4.787 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.278 4.514 5.445 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.428 3.264 4.912 1.00 0.00 H new ATOM 0 HG23 VAL A 49 4.306 4.800 4.021 1.00 0.00 H new ATOM 354 N PRO A 50 1.370 1.656 1.453 1.00 0.00 N ATOM 355 CA PRO A 50 0.584 0.516 1.014 1.00 0.00 C ATOM 356 C PRO A 50 1.160 -0.089 -0.265 1.00 0.00 C ATOM 357 O PRO A 50 0.945 -1.268 -0.550 1.00 0.00 O ATOM 358 CB PRO A 50 -0.825 1.056 0.837 1.00 0.00 C ATOM 359 CG PRO A 50 -0.682 2.567 0.728 1.00 0.00 C ATOM 360 CD PRO A 50 0.722 2.936 1.187 1.00 0.00 C ATOM 0 HA PRO A 50 0.594 -0.304 1.732 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -1.292 0.642 -0.057 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.457 0.783 1.682 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.846 2.893 -0.299 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.429 3.067 1.344 1.00 0.00 H new ATOM 0 HD2 PRO A 50 1.255 3.498 0.420 1.00 0.00 H new ATOM 0 HD3 PRO A 50 0.696 3.560 2.080 1.00 0.00 H new ATOM 361 N ALA A 51 1.882 0.742 -1.000 1.00 0.00 N ATOM 362 CA ALA A 51 2.489 0.301 -2.245 1.00 0.00 C ATOM 363 C ALA A 51 3.630 -0.672 -1.934 1.00 0.00 C ATOM 364 O ALA A 51 3.802 -1.670 -2.629 1.00 0.00 O ATOM 365 CB ALA A 51 2.966 1.518 -3.039 1.00 0.00 C ATOM 0 H ALA A 51 2.061 1.717 -0.759 1.00 0.00 H new ATOM 0 HA ALA A 51 1.761 -0.227 -2.860 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.421 1.188 -3.973 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.117 2.165 -3.258 1.00 0.00 H new ATOM 0 HB3 ALA A 51 3.701 2.070 -2.453 1.00 0.00 H new ATOM 366 N ILE A 52 4.375 -0.343 -0.892 1.00 0.00 N ATOM 367 CA ILE A 52 5.494 -1.176 -0.481 1.00 0.00 C ATOM 368 C ILE A 52 4.960 -2.438 0.200 1.00 0.00 C ATOM 369 O ILE A 52 5.492 -3.530 -0.007 1.00 0.00 O ATOM 370 CB ILE A 52 6.465 -0.378 0.390 1.00 0.00 C ATOM 371 CG1 ILE A 52 7.165 0.712 -0.427 1.00 0.00 C ATOM 372 CG2 ILE A 52 7.466 -1.298 1.088 1.00 0.00 C ATOM 373 CD1 ILE A 52 7.659 1.845 0.476 1.00 0.00 C ATOM 0 H ILE A 52 4.228 0.488 -0.319 1.00 0.00 H new ATOM 0 HA ILE A 52 6.068 -1.497 -1.350 1.00 0.00 H new ATOM 0 HB ILE A 52 5.889 0.120 1.170 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.007 0.281 -0.969 1.00 0.00 H new ATOM 0 HG13 ILE A 52 6.477 1.111 -1.173 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.143 -0.702 1.700 1.00 0.00 H new ATOM 0 HG22 ILE A 52 6.930 -2.004 1.722 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.040 -1.845 0.340 1.00 0.00 H new ATOM 0 HD11 ILE A 52 8.152 2.605 -0.130 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.812 2.290 0.998 1.00 0.00 H new ATOM 0 HD13 ILE A 52 8.366 1.448 1.205 1.00 0.00 H new ATOM 374 N ALA A 53 3.916 -2.249 0.993 1.00 0.00 N ATOM 375 CA ALA A 53 3.305 -3.361 1.702 1.00 0.00 C ATOM 376 C ALA A 53 2.780 -4.379 0.689 1.00 0.00 C ATOM 377 O ALA A 53 2.937 -5.585 0.875 1.00 0.00 O ATOM 378 CB ALA A 53 2.205 -2.833 2.625 1.00 0.00 C ATOM 0 H ALA A 53 3.478 -1.343 1.160 1.00 0.00 H new ATOM 0 HA ALA A 53 4.039 -3.869 2.327 1.00 0.00 H new ATOM 0 HB1 ALA A 53 1.746 -3.666 3.157 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.636 -2.137 3.344 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.448 -2.320 2.032 1.00 0.00 H new ATOM 379 N PHE A 54 2.158 -3.857 -0.359 1.00 0.00 N ATOM 380 CA PHE A 54 1.609 -4.706 -1.402 1.00 0.00 C ATOM 381 C PHE A 54 2.720 -5.416 -2.178 1.00 0.00 C ATOM 382 O PHE A 54 2.605 -6.597 -2.500 1.00 0.00 O ATOM 383 CB PHE A 54 0.836 -3.797 -2.358 1.00 0.00 C ATOM 384 CG PHE A 54 0.297 -4.512 -3.596 1.00 0.00 C ATOM 385 CD1 PHE A 54 -0.862 -5.323 -3.502 1.00 0.00 C ATOM 386 CD2 PHE A 54 0.929 -4.367 -4.795 1.00 0.00 C ATOM 387 CE1 PHE A 54 -1.342 -5.958 -4.605 1.00 0.00 C ATOM 388 CE2 PHE A 54 0.431 -5.032 -5.947 1.00 0.00 C ATOM 389 CZ PHE A 54 -0.682 -5.810 -5.853 1.00 0.00 C ATOM 0 H PHE A 54 2.022 -2.857 -0.507 1.00 0.00 H new ATOM 0 HA PHE A 54 0.970 -5.470 -0.959 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.002 -3.346 -1.820 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.488 -2.983 -2.676 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.365 -5.437 -2.553 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.809 -3.746 -4.869 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.225 -6.575 -4.531 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.935 -4.921 -6.896 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.063 -6.315 -6.728 1.00 0.00 H new ATOM 390 N THR A 55 3.776 -4.663 -2.458 1.00 0.00 N ATOM 391 CA THR A 55 4.907 -5.203 -3.188 1.00 0.00 C ATOM 392 C THR A 55 5.526 -6.378 -2.427 1.00 0.00 C ATOM 393 O THR A 55 5.886 -7.389 -3.024 1.00 0.00 O ATOM 394 CB THR A 55 5.891 -4.064 -3.450 1.00 0.00 C ATOM 395 OG1 THR A 55 5.179 -3.179 -4.316 1.00 0.00 O ATOM 396 CG2 THR A 55 7.096 -4.506 -4.282 1.00 0.00 C ATOM 0 H THR A 55 3.870 -3.683 -2.191 1.00 0.00 H new ATOM 0 HA THR A 55 4.595 -5.609 -4.150 1.00 0.00 H new ATOM 0 HB THR A 55 6.236 -3.660 -2.498 1.00 0.00 H new ATOM 0 HG1 THR A 55 4.743 -2.481 -3.784 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.762 -3.657 -4.438 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.632 -5.296 -3.755 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.754 -4.881 -5.247 1.00 0.00 H new ATOM 397 N MET A 56 5.629 -6.202 -1.118 1.00 0.00 N ATOM 398 CA MET A 56 6.198 -7.232 -0.265 1.00 0.00 C ATOM 399 C MET A 56 5.265 -8.442 -0.173 1.00 0.00 C ATOM 400 O MET A 56 5.723 -9.584 -0.172 1.00 0.00 O ATOM 401 CB MET A 56 6.436 -6.661 1.136 1.00 0.00 C ATOM 402 CG MET A 56 7.651 -5.732 1.150 1.00 0.00 C ATOM 403 SD MET A 56 7.777 -4.915 2.733 1.00 0.00 S ATOM 404 CE MET A 56 8.602 -6.189 3.673 1.00 0.00 C ATOM 0 H MET A 56 5.328 -5.361 -0.627 1.00 0.00 H new ATOM 0 HA MET A 56 7.144 -7.557 -0.699 1.00 0.00 H new ATOM 0 HB2 MET A 56 5.552 -6.115 1.465 1.00 0.00 H new ATOM 0 HB3 MET A 56 6.589 -7.476 1.844 1.00 0.00 H new ATOM 0 HG2 MET A 56 8.558 -6.303 0.953 1.00 0.00 H new ATOM 0 HG3 MET A 56 7.562 -4.991 0.355 1.00 0.00 H new ATOM 0 HE1 MET A 56 8.760 -5.843 4.694 1.00 0.00 H new ATOM 0 HE2 MET A 56 7.986 -7.088 3.686 1.00 0.00 H new ATOM 0 HE3 MET A 56 9.564 -6.415 3.213 1.00 0.00 H new ATOM 405 N TYR A 57 3.976 -8.149 -0.098 1.00 0.00 N ATOM 406 CA TYR A 57 2.976 -9.199 -0.006 1.00 0.00 C ATOM 407 C TYR A 57 2.938 -10.036 -1.287 1.00 0.00 C ATOM 408 O TYR A 57 2.642 -11.229 -1.246 1.00 0.00 O ATOM 409 CB TYR A 57 1.632 -8.488 0.165 1.00 0.00 C ATOM 410 CG TYR A 57 0.420 -9.419 0.083 1.00 0.00 C ATOM 411 CD1 TYR A 57 0.039 -10.210 1.221 1.00 0.00 C ATOM 412 CD2 TYR A 57 -0.297 -9.500 -1.073 1.00 0.00 C ATOM 413 CE1 TYR A 57 -1.038 -11.039 1.146 1.00 0.00 C ATOM 414 CE2 TYR A 57 -1.438 -10.377 -1.150 1.00 0.00 C ATOM 415 CZ TYR A 57 -1.797 -11.122 -0.073 1.00 0.00 C ATOM 416 OH TYR A 57 -2.875 -11.948 -0.150 1.00 0.00 O ATOM 0 H TYR A 57 3.601 -7.201 -0.099 1.00 0.00 H new ATOM 0 HA TYR A 57 3.202 -9.871 0.822 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.622 -7.979 1.129 1.00 0.00 H new ATOM 0 HB3 TYR A 57 1.539 -7.719 -0.602 1.00 0.00 H new ATOM 0 HD1 TYR A 57 0.608 -10.147 2.137 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.011 -8.908 -1.930 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -1.322 -11.634 2.001 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -2.008 -10.442 -2.065 1.00 0.00 H new ATOM 417 N LEU A 58 3.240 -9.376 -2.395 1.00 0.00 N ATOM 418 CA LEU A 58 3.244 -10.042 -3.685 1.00 0.00 C ATOM 419 C LEU A 58 4.569 -10.784 -3.867 1.00 0.00 C ATOM 420 O LEU A 58 4.610 -11.843 -4.488 1.00 0.00 O ATOM 421 CB LEU A 58 2.944 -9.040 -4.807 1.00 0.00 C ATOM 422 CG LEU A 58 1.895 -9.615 -5.762 1.00 0.00 C ATOM 423 CD1 LEU A 58 2.351 -10.955 -6.339 1.00 0.00 C ATOM 424 CD2 LEU A 58 0.528 -9.714 -5.083 1.00 0.00 C ATOM 0 H LEU A 58 3.484 -8.386 -2.426 1.00 0.00 H new ATOM 0 HA LEU A 58 2.450 -10.787 -3.730 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.584 -8.103 -4.381 1.00 0.00 H new ATOM 0 HB3 LEU A 58 3.858 -8.811 -5.354 1.00 0.00 H new ATOM 0 HG LEU A 58 1.786 -8.928 -6.601 1.00 0.00 H new ATOM 0 HD11 LEU A 58 1.586 -11.340 -7.014 1.00 0.00 H new ATOM 0 HD12 LEU A 58 3.283 -10.817 -6.888 1.00 0.00 H new ATOM 0 HD13 LEU A 58 2.510 -11.665 -5.528 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.198 -10.126 -5.784 1.00 0.00 H new ATOM 0 HD22 LEU A 58 0.601 -10.365 -4.212 1.00 0.00 H new ATOM 0 HD23 LEU A 58 0.206 -8.722 -4.768 1.00 0.00 H new ATOM 425 N SER A 59 5.620 -10.198 -3.313 1.00 0.00 N ATOM 426 CA SER A 59 6.944 -10.790 -3.405 1.00 0.00 C ATOM 427 C SER A 59 7.032 -12.019 -2.494 1.00 0.00 C ATOM 428 O SER A 59 7.989 -12.788 -2.575 1.00 0.00 O ATOM 429 CB SER A 59 8.029 -9.777 -3.038 1.00 0.00 C ATOM 430 OG SER A 59 9.339 -10.316 -3.195 1.00 0.00 O ATOM 0 H SER A 59 5.582 -9.318 -2.798 1.00 0.00 H new ATOM 0 HA SER A 59 7.110 -11.098 -4.437 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.924 -8.891 -3.664 1.00 0.00 H new ATOM 0 HB3 SER A 59 7.891 -9.456 -2.006 1.00 0.00 H new ATOM 0 HG SER A 59 10.003 -9.638 -2.952 1.00 0.00 H new ATOM 431 N MET A 60 6.025 -12.156 -1.644 1.00 0.00 N ATOM 432 CA MET A 60 5.977 -13.276 -0.720 1.00 0.00 C ATOM 433 C MET A 60 4.928 -14.303 -1.154 1.00 0.00 C ATOM 434 O MET A 60 5.197 -15.507 -1.159 1.00 0.00 O ATOM 435 CB MET A 60 5.639 -12.765 0.683 1.00 0.00 C ATOM 436 CG MET A 60 5.739 -13.888 1.714 1.00 0.00 C ATOM 437 SD MET A 60 5.288 -13.277 3.330 1.00 0.00 S ATOM 438 CE MET A 60 6.851 -12.579 3.845 1.00 0.00 C ATOM 0 H MET A 60 5.238 -11.511 -1.576 1.00 0.00 H new ATOM 0 HA MET A 60 6.953 -13.761 -0.717 1.00 0.00 H new ATOM 0 HB2 MET A 60 6.319 -11.957 0.953 1.00 0.00 H new ATOM 0 HB3 MET A 60 4.631 -12.349 0.689 1.00 0.00 H new ATOM 0 HG2 MET A 60 5.083 -14.711 1.432 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.755 -14.283 1.736 1.00 0.00 H new ATOM 0 HE1 MET A 60 6.747 -12.151 4.842 1.00 0.00 H new ATOM 0 HE2 MET A 60 7.610 -13.361 3.863 1.00 0.00 H new ATOM 0 HE3 MET A 60 7.150 -11.799 3.144 1.00 0.00 H new ATOM 439 N LEU A 61 3.757 -13.796 -1.508 1.00 0.00 N ATOM 440 CA LEU A 61 2.668 -14.655 -1.945 1.00 0.00 C ATOM 441 C LEU A 61 3.128 -15.482 -3.146 1.00 0.00 C ATOM 442 O LEU A 61 3.146 -16.711 -3.085 1.00 0.00 O ATOM 443 CB LEU A 61 1.410 -13.825 -2.212 1.00 0.00 C ATOM 444 CG LEU A 61 0.262 -14.731 -2.659 1.00 0.00 C ATOM 445 CD1 LEU A 61 -0.323 -15.504 -1.476 1.00 0.00 C ATOM 446 CD2 LEU A 61 -0.809 -13.931 -3.406 1.00 0.00 C ATOM 0 H LEU A 61 3.537 -12.800 -1.501 1.00 0.00 H new ATOM 0 HA LEU A 61 2.397 -15.360 -1.160 1.00 0.00 H new ATOM 0 HB2 LEU A 61 1.125 -13.284 -1.310 1.00 0.00 H new ATOM 0 HB3 LEU A 61 1.614 -13.079 -2.980 1.00 0.00 H new ATOM 0 HG LEU A 61 0.662 -15.467 -3.357 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -1.137 -16.140 -1.824 1.00 0.00 H new ATOM 0 HD12 LEU A 61 0.453 -16.122 -1.026 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -0.703 -14.801 -0.734 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -1.614 -14.599 -3.713 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -1.209 -13.158 -2.750 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -0.367 -13.466 -4.287 1.00 0.00 H new ATOM 447 N LEU A 62 3.488 -14.778 -4.205 1.00 0.00 N ATOM 448 CA LEU A 62 3.944 -15.431 -5.417 1.00 0.00 C ATOM 449 C LEU A 62 5.365 -15.960 -5.205 1.00 0.00 C ATOM 450 O LEU A 62 5.661 -17.108 -5.536 1.00 0.00 O ATOM 451 CB LEU A 62 3.815 -14.492 -6.619 1.00 0.00 C ATOM 452 CG LEU A 62 3.371 -15.268 -7.861 1.00 0.00 C ATOM 453 CD1 LEU A 62 4.337 -16.416 -8.165 1.00 0.00 C ATOM 454 CD2 LEU A 62 1.927 -15.753 -7.718 1.00 0.00 C ATOM 0 H LEU A 62 3.473 -13.759 -4.249 1.00 0.00 H new ATOM 0 HA LEU A 62 3.311 -16.289 -5.643 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.094 -13.705 -6.397 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.770 -14.004 -6.811 1.00 0.00 H new ATOM 0 HG LEU A 62 3.398 -14.591 -8.715 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.998 -16.951 -9.052 1.00 0.00 H new ATOM 0 HD12 LEU A 62 5.335 -16.015 -8.342 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.367 -17.101 -7.317 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.637 -16.301 -8.614 1.00 0.00 H new ATOM 0 HD22 LEU A 62 1.847 -16.408 -6.850 1.00 0.00 H new ATOM 0 HD23 LEU A 62 1.267 -14.896 -7.587 1.00 0.00 H new ATOM 455 N GLY A 63 6.206 -15.100 -4.648 1.00 0.00 N ATOM 456 CA GLY A 63 7.587 -15.466 -4.385 1.00 0.00 C ATOM 457 C GLY A 63 8.518 -14.902 -5.462 1.00 0.00 C ATOM 458 O GLY A 63 8.785 -15.562 -6.464 1.00 0.00 O ATOM 0 H GLY A 63 5.957 -14.150 -4.372 1.00 0.00 H new ATOM 0 HA2 GLY A 63 7.887 -15.090 -3.407 1.00 0.00 H new ATOM 0 HA3 GLY A 63 7.679 -16.552 -4.351 1.00 0.00 H new ATOM 459 N TYR A 64 8.985 -13.686 -5.215 1.00 0.00 N ATOM 460 CA TYR A 64 9.881 -13.028 -6.150 1.00 0.00 C ATOM 461 C TYR A 64 10.975 -12.253 -5.412 1.00 0.00 C ATOM 462 O TYR A 64 11.624 -11.386 -5.990 1.00 0.00 O ATOM 463 CB TYR A 64 9.017 -12.039 -6.938 1.00 0.00 C ATOM 464 CG TYR A 64 8.124 -12.695 -7.993 1.00 0.00 C ATOM 465 CD1 TYR A 64 8.695 -13.618 -8.942 1.00 0.00 C ATOM 466 CD2 TYR A 64 6.798 -12.414 -8.034 1.00 0.00 C ATOM 467 CE1 TYR A 64 7.901 -14.202 -9.884 1.00 0.00 C ATOM 468 CE2 TYR A 64 5.959 -13.029 -9.028 1.00 0.00 C ATOM 469 CZ TYR A 64 6.493 -13.900 -9.923 1.00 0.00 C ATOM 470 OH TYR A 64 5.700 -14.484 -10.866 1.00 0.00 O ATOM 0 H TYR A 64 8.760 -13.141 -4.383 1.00 0.00 H new ATOM 0 HA TYR A 64 10.370 -13.761 -6.791 1.00 0.00 H new ATOM 0 HB2 TYR A 64 8.390 -11.484 -6.240 1.00 0.00 H new ATOM 0 HB3 TYR A 64 9.667 -11.314 -7.427 1.00 0.00 H new ATOM 0 HD1 TYR A 64 9.750 -13.846 -8.907 1.00 0.00 H new ATOM 0 HD2 TYR A 64 6.371 -11.727 -7.319 1.00 0.00 H new ATOM 0 HE1 TYR A 64 8.327 -14.890 -10.600 1.00 0.00 H new ATOM 0 HE2 TYR A 64 4.905 -12.798 -9.062 1.00 0.00 H new ATOM 0 HH TYR A 64 4.777 -14.175 -10.754 1.00 0.00 H new ATOM 471 N GLY A 65 11.142 -12.594 -4.144 1.00 0.00 N ATOM 472 CA GLY A 65 12.143 -11.943 -3.320 1.00 0.00 C ATOM 473 C GLY A 65 12.102 -12.472 -1.882 1.00 0.00 C ATOM 474 O GLY A 65 13.135 -12.822 -1.316 1.00 0.00 O ATOM 0 H GLY A 65 10.600 -13.314 -3.667 1.00 0.00 H new ATOM 0 HA2 GLY A 65 13.133 -12.110 -3.744 1.00 0.00 H new ATOM 0 HA3 GLY A 65 11.974 -10.866 -3.320 1.00 0.00 H new ATOM 475 N LEU A 66 10.897 -12.510 -1.338 1.00 0.00 N ATOM 476 CA LEU A 66 10.702 -12.990 0.023 1.00 0.00 C ATOM 477 C LEU A 66 10.833 -14.511 0.044 1.00 0.00 C ATOM 478 O LEU A 66 11.823 -15.047 0.537 1.00 0.00 O ATOM 479 CB LEU A 66 9.375 -12.476 0.588 1.00 0.00 C ATOM 480 CG LEU A 66 9.578 -11.131 1.290 1.00 0.00 C ATOM 481 CD1 LEU A 66 10.351 -11.306 2.599 1.00 0.00 C ATOM 482 CD2 LEU A 66 10.247 -10.121 0.356 1.00 0.00 C ATOM 0 H LEU A 66 10.043 -12.217 -1.813 1.00 0.00 H new ATOM 0 HA LEU A 66 11.475 -12.595 0.682 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.648 -12.367 -0.217 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.966 -13.202 1.291 1.00 0.00 H new ATOM 0 HG LEU A 66 8.599 -10.729 1.549 1.00 0.00 H new ATOM 0 HD11 LEU A 66 10.481 -10.335 3.077 1.00 0.00 H new ATOM 0 HD12 LEU A 66 9.795 -11.967 3.264 1.00 0.00 H new ATOM 0 HD13 LEU A 66 11.328 -11.741 2.389 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.380 -9.174 0.879 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.219 -10.502 0.044 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.619 -9.966 -0.522 1.00 0.00 H new