USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=6 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 Single : A 20 MET CE :methyl 180:sc= -0.054 (180deg=-0.054) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 108:sc= 1.23 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0.251 USER MOD Single : A 60 MET CE :methyl 165:sc= -25.7! (180deg=-26.7!) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 8 -5.887 -21.345 2.976 1.00 0.00 N ATOM 46 CA PRO A 8 -6.496 -20.239 3.696 1.00 0.00 C ATOM 47 C PRO A 8 -5.467 -19.147 3.995 1.00 0.00 C ATOM 48 O PRO A 8 -5.801 -17.963 4.014 1.00 0.00 O ATOM 49 CB PRO A 8 -7.081 -20.863 4.952 1.00 0.00 C ATOM 50 CG PRO A 8 -7.295 -22.332 4.627 1.00 0.00 C ATOM 51 CD PRO A 8 -6.646 -22.612 3.282 1.00 0.00 C ATOM 0 HA PRO A 8 -7.272 -19.736 3.118 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.404 -20.745 5.798 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.020 -20.383 5.226 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.856 -22.962 5.401 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.359 -22.564 4.593 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.981 -23.474 3.331 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.391 -22.827 2.516 1.00 0.00 H new ATOM 52 N GLU A 9 -4.236 -19.583 4.219 1.00 0.00 N ATOM 53 CA GLU A 9 -3.157 -18.656 4.517 1.00 0.00 C ATOM 54 C GLU A 9 -2.774 -17.867 3.263 1.00 0.00 C ATOM 55 O GLU A 9 -2.465 -16.679 3.344 1.00 0.00 O ATOM 56 CB GLU A 9 -1.946 -19.393 5.091 1.00 0.00 C ATOM 57 CG GLU A 9 -0.865 -18.406 5.540 1.00 0.00 C ATOM 58 CD GLU A 9 0.296 -19.134 6.217 1.00 0.00 C ATOM 59 OE1 GLU A 9 0.232 -19.419 7.422 1.00 0.00 O ATOM 60 OE2 GLU A 9 1.302 -19.442 5.560 1.00 0.00 O ATOM 0 H GLU A 9 -3.962 -20.565 4.200 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.506 -17.953 5.273 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.257 -20.007 5.936 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.537 -20.069 4.340 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.496 -17.849 4.679 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.295 -17.680 6.230 1.00 0.00 H new ATOM 61 N TRP A 10 -2.812 -18.558 2.133 1.00 0.00 N ATOM 62 CA TRP A 10 -2.474 -17.935 0.864 1.00 0.00 C ATOM 63 C TRP A 10 -3.576 -16.932 0.522 1.00 0.00 C ATOM 64 O TRP A 10 -3.306 -15.881 -0.059 1.00 0.00 O ATOM 65 CB TRP A 10 -2.265 -18.989 -0.225 1.00 0.00 C ATOM 66 CG TRP A 10 -1.788 -18.417 -1.561 1.00 0.00 C ATOM 67 CD1 TRP A 10 -0.527 -18.246 -1.983 1.00 0.00 C ATOM 68 CD2 TRP A 10 -2.576 -17.944 -2.645 1.00 0.00 C ATOM 69 NE1 TRP A 10 -0.486 -17.700 -3.250 1.00 0.00 N ATOM 70 CE2 TRP A 10 -1.801 -17.512 -3.662 1.00 0.00 C ATOM 71 CE3 TRP A 10 -3.981 -17.890 -2.746 1.00 0.00 C ATOM 72 CZ2 TRP A 10 -2.287 -16.989 -4.868 1.00 0.00 C ATOM 73 CZ3 TRP A 10 -4.468 -17.367 -3.952 1.00 0.00 C ATOM 74 CH2 TRP A 10 -3.670 -16.922 -4.998 1.00 0.00 C ATOM 0 H TRP A 10 -3.071 -19.542 2.070 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.527 -17.400 0.936 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.537 -19.720 0.126 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.202 -19.523 -0.384 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.348 -18.503 -1.404 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.353 -17.476 -3.785 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.633 -18.226 -1.954 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.624 -16.656 -5.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.539 -17.306 -4.076 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.117 -16.530 -5.899 1.00 0.00 H new ATOM 75 N ILE A 11 -4.796 -17.290 0.895 1.00 0.00 N ATOM 76 CA ILE A 11 -5.940 -16.433 0.634 1.00 0.00 C ATOM 77 C ILE A 11 -5.862 -15.198 1.533 1.00 0.00 C ATOM 78 O ILE A 11 -6.193 -14.093 1.106 1.00 0.00 O ATOM 79 CB ILE A 11 -7.243 -17.221 0.784 1.00 0.00 C ATOM 80 CG1 ILE A 11 -7.343 -18.321 -0.274 1.00 0.00 C ATOM 81 CG2 ILE A 11 -8.455 -16.287 0.756 1.00 0.00 C ATOM 82 CD1 ILE A 11 -7.832 -17.756 -1.610 1.00 0.00 C ATOM 0 H ILE A 11 -5.017 -18.162 1.376 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.924 -16.079 -0.397 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.236 -17.710 1.758 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.368 -18.790 -0.409 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.027 -19.098 0.068 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.368 -16.872 0.864 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.383 -15.572 1.576 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.479 -15.750 -0.192 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.894 -18.559 -2.344 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.817 -17.309 -1.477 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.134 -16.997 -1.961 1.00 0.00 H new ATOM 83 N TRP A 12 -5.424 -15.426 2.763 1.00 0.00 N ATOM 84 CA TRP A 12 -5.298 -14.346 3.726 1.00 0.00 C ATOM 85 C TRP A 12 -4.169 -13.425 3.259 1.00 0.00 C ATOM 86 O TRP A 12 -4.236 -12.211 3.446 1.00 0.00 O ATOM 87 CB TRP A 12 -5.080 -14.893 5.138 1.00 0.00 C ATOM 88 CG TRP A 12 -4.842 -13.811 6.193 1.00 0.00 C ATOM 89 CD1 TRP A 12 -3.693 -13.492 6.804 1.00 0.00 C ATOM 90 CD2 TRP A 12 -5.788 -12.911 6.755 1.00 0.00 C ATOM 91 NE1 TRP A 12 -3.867 -12.459 7.702 1.00 0.00 N ATOM 92 CE2 TRP A 12 -5.208 -12.094 7.663 1.00 0.00 C ATOM 93 CE3 TRP A 12 -7.165 -12.799 6.474 1.00 0.00 C ATOM 94 CZ2 TRP A 12 -5.881 -11.101 8.385 1.00 0.00 C ATOM 95 CZ3 TRP A 12 -7.838 -11.806 7.195 1.00 0.00 C ATOM 96 CH2 TRP A 12 -7.241 -10.967 8.130 1.00 0.00 C ATOM 0 H TRP A 12 -5.152 -16.344 3.114 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.220 -13.766 3.779 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.950 -15.483 5.427 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.226 -15.570 5.127 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -2.749 -13.982 6.617 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.144 -12.040 8.287 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.664 -13.433 5.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -5.371 -10.473 9.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.895 -11.683 7.013 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.825 -10.222 8.650 1.00 0.00 H new ATOM 97 N LEU A 13 -3.158 -14.038 2.660 1.00 0.00 N ATOM 98 CA LEU A 13 -2.016 -13.288 2.166 1.00 0.00 C ATOM 99 C LEU A 13 -2.459 -12.405 0.997 1.00 0.00 C ATOM 100 O LEU A 13 -2.108 -11.230 0.935 1.00 0.00 O ATOM 101 CB LEU A 13 -0.865 -14.235 1.819 1.00 0.00 C ATOM 102 CG LEU A 13 0.395 -13.440 1.469 1.00 0.00 C ATOM 103 CD1 LEU A 13 1.144 -13.013 2.733 1.00 0.00 C ATOM 104 CD2 LEU A 13 1.291 -14.226 0.509 1.00 0.00 C ATOM 0 H LEU A 13 -3.106 -15.045 2.506 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.631 -12.624 2.940 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.663 -14.896 2.662 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.148 -14.868 0.978 1.00 0.00 H new ATOM 0 HG LEU A 13 0.091 -12.529 0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.035 -12.450 2.455 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.496 -12.387 3.346 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.436 -13.897 3.299 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.179 -13.638 0.277 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.589 -15.165 0.976 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.744 -14.435 -0.410 1.00 0.00 H new ATOM 105 N ALA A 14 -3.221 -13.009 0.097 1.00 0.00 N ATOM 106 CA ALA A 14 -3.715 -12.293 -1.067 1.00 0.00 C ATOM 107 C ALA A 14 -4.641 -11.165 -0.610 1.00 0.00 C ATOM 108 O ALA A 14 -4.641 -10.081 -1.193 1.00 0.00 O ATOM 109 CB ALA A 14 -4.412 -13.273 -2.012 1.00 0.00 C ATOM 0 H ALA A 14 -3.508 -13.986 0.150 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.891 -11.840 -1.618 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.782 -12.736 -2.885 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.704 -14.038 -2.330 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.247 -13.745 -1.495 1.00 0.00 H new ATOM 110 N LEU A 15 -5.411 -11.457 0.428 1.00 0.00 N ATOM 111 CA LEU A 15 -6.340 -10.481 0.970 1.00 0.00 C ATOM 112 C LEU A 15 -5.556 -9.313 1.570 1.00 0.00 C ATOM 113 O LEU A 15 -5.936 -8.155 1.407 1.00 0.00 O ATOM 114 CB LEU A 15 -7.303 -11.146 1.956 1.00 0.00 C ATOM 115 CG LEU A 15 -8.346 -10.142 2.447 1.00 0.00 C ATOM 116 CD1 LEU A 15 -9.753 -10.740 2.386 1.00 0.00 C ATOM 117 CD2 LEU A 15 -8.002 -9.629 3.846 1.00 0.00 C ATOM 0 H LEU A 15 -5.410 -12.357 0.908 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.965 -10.071 0.177 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.799 -11.989 1.476 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.746 -11.545 2.804 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.331 -9.282 1.778 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -10.476 -10.006 2.741 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.988 -11.013 1.357 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.799 -11.628 3.017 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -8.761 -8.917 4.169 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.970 -10.466 4.543 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.029 -9.138 3.824 1.00 0.00 H new ATOM 118 N GLY A 16 -4.472 -9.658 2.251 1.00 0.00 N ATOM 119 CA GLY A 16 -3.630 -8.653 2.877 1.00 0.00 C ATOM 120 C GLY A 16 -2.969 -7.760 1.824 1.00 0.00 C ATOM 121 O GLY A 16 -2.864 -6.549 2.011 1.00 0.00 O ATOM 0 H GLY A 16 -4.158 -10.620 2.383 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.228 -8.042 3.554 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.863 -9.140 3.480 1.00 0.00 H new ATOM 122 N THR A 17 -2.541 -8.393 0.742 1.00 0.00 N ATOM 123 CA THR A 17 -1.893 -7.671 -0.340 1.00 0.00 C ATOM 124 C THR A 17 -2.895 -6.755 -1.045 1.00 0.00 C ATOM 125 O THR A 17 -2.541 -5.664 -1.487 1.00 0.00 O ATOM 126 CB THR A 17 -1.246 -8.697 -1.272 1.00 0.00 C ATOM 127 OG1 THR A 17 -0.419 -9.474 -0.413 1.00 0.00 O ATOM 128 CG2 THR A 17 -0.265 -8.057 -2.257 1.00 0.00 C ATOM 0 H THR A 17 -2.630 -9.398 0.591 1.00 0.00 H new ATOM 0 HA THR A 17 -1.109 -7.014 0.036 1.00 0.00 H new ATOM 0 HB THR A 17 -2.023 -9.225 -1.825 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.166 -8.829 -2.895 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.792 -7.329 -2.874 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.531 -7.557 -1.705 1.00 0.00 H new ATOM 129 N ALA A 18 -4.128 -7.233 -1.129 1.00 0.00 N ATOM 130 CA ALA A 18 -5.184 -6.471 -1.773 1.00 0.00 C ATOM 131 C ALA A 18 -5.594 -5.309 -0.868 1.00 0.00 C ATOM 132 O ALA A 18 -5.939 -4.231 -1.352 1.00 0.00 O ATOM 133 CB ALA A 18 -6.358 -7.398 -2.097 1.00 0.00 C ATOM 0 H ALA A 18 -4.419 -8.139 -0.762 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.832 -6.048 -2.714 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.150 -6.826 -2.580 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.022 -8.190 -2.766 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.739 -7.839 -1.176 1.00 0.00 H new ATOM 134 N LEU A 19 -5.541 -5.565 0.432 1.00 0.00 N ATOM 135 CA LEU A 19 -5.901 -4.552 1.409 1.00 0.00 C ATOM 136 C LEU A 19 -4.882 -3.413 1.356 1.00 0.00 C ATOM 137 O LEU A 19 -5.254 -2.249 1.215 1.00 0.00 O ATOM 138 CB LEU A 19 -6.052 -5.178 2.797 1.00 0.00 C ATOM 139 CG LEU A 19 -6.582 -4.146 3.796 1.00 0.00 C ATOM 140 CD1 LEU A 19 -8.105 -4.027 3.705 1.00 0.00 C ATOM 141 CD2 LEU A 19 -6.114 -4.467 5.216 1.00 0.00 C ATOM 0 H LEU A 19 -5.254 -6.459 0.830 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.873 -4.121 1.171 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.733 -6.028 2.747 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.089 -5.561 3.137 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.168 -3.172 3.534 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.456 -3.288 4.425 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.386 -3.716 2.699 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.559 -4.993 3.926 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.504 -3.719 5.906 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.479 -5.453 5.505 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.025 -4.459 5.251 1.00 0.00 H new ATOM 142 N MET A 20 -3.617 -3.788 1.475 1.00 0.00 N ATOM 143 CA MET A 20 -2.541 -2.811 1.443 1.00 0.00 C ATOM 144 C MET A 20 -2.467 -2.121 0.079 1.00 0.00 C ATOM 145 O MET A 20 -2.185 -0.927 -0.003 1.00 0.00 O ATOM 146 CB MET A 20 -1.211 -3.507 1.736 1.00 0.00 C ATOM 147 CG MET A 20 -1.102 -3.882 3.215 1.00 0.00 C ATOM 148 SD MET A 20 0.522 -4.538 3.561 1.00 0.00 S ATOM 149 CE MET A 20 0.281 -6.237 3.074 1.00 0.00 C ATOM 0 H MET A 20 -3.313 -4.754 1.594 1.00 0.00 H new ATOM 0 HA MET A 20 -2.740 -2.054 2.202 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.123 -4.404 1.122 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.385 -2.851 1.462 1.00 0.00 H new ATOM 0 HG2 MET A 20 -1.289 -3.006 3.836 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.863 -4.620 3.468 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.206 -6.794 3.226 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.513 -6.679 3.676 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.002 -6.278 2.021 1.00 0.00 H new ATOM 150 N GLY A 21 -2.727 -2.904 -0.959 1.00 0.00 N ATOM 151 CA GLY A 21 -2.693 -2.383 -2.315 1.00 0.00 C ATOM 152 C GLY A 21 -3.779 -1.327 -2.525 1.00 0.00 C ATOM 153 O GLY A 21 -3.538 -0.297 -3.153 1.00 0.00 O ATOM 0 H GLY A 21 -2.962 -3.894 -0.888 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.714 -1.948 -2.517 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.832 -3.198 -3.025 1.00 0.00 H new ATOM 154 N LEU A 22 -4.956 -1.621 -1.988 1.00 0.00 N ATOM 155 CA LEU A 22 -6.081 -0.709 -2.107 1.00 0.00 C ATOM 156 C LEU A 22 -5.795 0.557 -1.296 1.00 0.00 C ATOM 157 O LEU A 22 -6.129 1.661 -1.723 1.00 0.00 O ATOM 158 CB LEU A 22 -7.382 -1.410 -1.714 1.00 0.00 C ATOM 159 CG LEU A 22 -8.558 -0.433 -1.780 1.00 0.00 C ATOM 160 CD1 LEU A 22 -8.805 0.033 -3.216 1.00 0.00 C ATOM 161 CD2 LEU A 22 -9.813 -1.042 -1.151 1.00 0.00 C ATOM 0 H LEU A 22 -5.154 -2.477 -1.470 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.213 -0.400 -3.144 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.564 -2.253 -2.381 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.294 -1.815 -0.706 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.301 0.450 -1.195 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.646 0.726 -3.234 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.914 0.534 -3.594 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.031 -0.828 -3.844 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.634 -0.327 -1.211 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -10.084 -1.951 -1.687 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.617 -1.282 -0.106 1.00 0.00 H new ATOM 162 N GLY A 23 -5.184 0.354 -0.138 1.00 0.00 N ATOM 163 CA GLY A 23 -4.850 1.464 0.737 1.00 0.00 C ATOM 164 C GLY A 23 -3.857 2.413 0.064 1.00 0.00 C ATOM 165 O GLY A 23 -4.017 3.631 0.124 1.00 0.00 O ATOM 0 H GLY A 23 -4.912 -0.564 0.214 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.756 2.008 1.002 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.423 1.084 1.665 1.00 0.00 H new ATOM 166 N THR A 24 -2.850 1.820 -0.561 1.00 0.00 N ATOM 167 CA THR A 24 -1.831 2.597 -1.245 1.00 0.00 C ATOM 168 C THR A 24 -2.431 3.318 -2.454 1.00 0.00 C ATOM 169 O THR A 24 -2.086 4.466 -2.730 1.00 0.00 O ATOM 170 CB THR A 24 -0.682 1.655 -1.609 1.00 0.00 C ATOM 171 OG1 THR A 24 -0.311 1.064 -0.367 1.00 0.00 O ATOM 172 CG2 THR A 24 0.574 2.406 -2.052 1.00 0.00 C ATOM 0 H THR A 24 -2.718 0.810 -0.608 1.00 0.00 H new ATOM 0 HA THR A 24 -1.435 3.382 -0.601 1.00 0.00 H new ATOM 0 HB THR A 24 -1.003 0.983 -2.405 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.358 1.690 -2.299 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.346 3.011 -2.930 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.915 3.053 -1.244 1.00 0.00 H new ATOM 173 N LEU A 25 -3.318 2.614 -3.141 1.00 0.00 N ATOM 174 CA LEU A 25 -3.970 3.174 -4.314 1.00 0.00 C ATOM 175 C LEU A 25 -4.788 4.398 -3.902 1.00 0.00 C ATOM 176 O LEU A 25 -4.718 5.442 -4.549 1.00 0.00 O ATOM 177 CB LEU A 25 -4.788 2.100 -5.034 1.00 0.00 C ATOM 178 CG LEU A 25 -5.412 2.669 -6.310 1.00 0.00 C ATOM 179 CD1 LEU A 25 -5.187 1.732 -7.497 1.00 0.00 C ATOM 180 CD2 LEU A 25 -6.895 2.984 -6.101 1.00 0.00 C ATOM 0 H LEU A 25 -3.601 1.662 -2.909 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.229 3.516 -5.036 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.149 1.252 -5.281 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.571 1.727 -4.374 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.912 3.609 -6.544 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.641 2.161 -8.390 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.117 1.602 -7.660 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.642 0.764 -7.288 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.315 3.387 -7.023 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.426 2.072 -5.829 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.002 3.718 -5.302 1.00 0.00 H new ATOM 181 N TYR A 26 -5.548 4.230 -2.829 1.00 0.00 N ATOM 182 CA TYR A 26 -6.380 5.308 -2.323 1.00 0.00 C ATOM 183 C TYR A 26 -5.523 6.483 -1.846 1.00 0.00 C ATOM 184 O TYR A 26 -5.909 7.640 -2.003 1.00 0.00 O ATOM 185 CB TYR A 26 -7.141 4.729 -1.129 1.00 0.00 C ATOM 186 CG TYR A 26 -7.954 5.764 -0.348 1.00 0.00 C ATOM 187 CD1 TYR A 26 -9.133 6.344 -0.937 1.00 0.00 C ATOM 188 CD2 TYR A 26 -7.563 6.134 0.900 1.00 0.00 C ATOM 189 CE1 TYR A 26 -9.856 7.264 -0.243 1.00 0.00 C ATOM 190 CE2 TYR A 26 -8.329 7.108 1.635 1.00 0.00 C ATOM 191 CZ TYR A 26 -9.442 7.657 1.080 1.00 0.00 C ATOM 192 OH TYR A 26 -10.165 8.576 1.773 1.00 0.00 O ATOM 0 H TYR A 26 -5.605 3.362 -2.296 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.046 5.678 -3.103 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.812 3.947 -1.484 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.429 4.255 -0.453 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.443 6.049 -1.929 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.679 5.698 1.340 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -10.740 7.700 -0.684 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.019 7.402 2.627 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.750 8.727 2.648 1.00 0.00 H new ATOM 193 N PHE A 27 -4.378 6.145 -1.272 1.00 0.00 N ATOM 194 CA PHE A 27 -3.465 7.156 -0.770 1.00 0.00 C ATOM 195 C PHE A 27 -2.879 7.983 -1.917 1.00 0.00 C ATOM 196 O PHE A 27 -2.592 9.167 -1.750 1.00 0.00 O ATOM 197 CB PHE A 27 -2.329 6.421 -0.057 1.00 0.00 C ATOM 198 CG PHE A 27 -1.300 7.346 0.594 1.00 0.00 C ATOM 199 CD1 PHE A 27 -1.535 7.869 1.893 1.00 0.00 C ATOM 200 CD2 PHE A 27 -0.158 7.669 -0.071 1.00 0.00 C ATOM 201 CE1 PHE A 27 -0.620 8.692 2.470 1.00 0.00 C ATOM 202 CE2 PHE A 27 0.798 8.527 0.531 1.00 0.00 C ATOM 203 CZ PHE A 27 0.573 9.028 1.776 1.00 0.00 C ATOM 0 H PHE A 27 -4.062 5.184 -1.144 1.00 0.00 H new ATOM 0 HA PHE A 27 -3.994 7.834 -0.100 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.754 5.772 0.709 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.820 5.777 -0.774 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.441 7.613 2.423 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.021 7.271 -1.059 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.800 9.091 3.457 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.704 8.782 0.001 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.301 9.680 2.236 1.00 0.00 H new ATOM 204 N LEU A 28 -2.718 7.326 -3.056 1.00 0.00 N ATOM 205 CA LEU A 28 -2.172 7.985 -4.230 1.00 0.00 C ATOM 206 C LEU A 28 -3.268 8.819 -4.898 1.00 0.00 C ATOM 207 O LEU A 28 -3.003 9.908 -5.402 1.00 0.00 O ATOM 208 CB LEU A 28 -1.522 6.963 -5.164 1.00 0.00 C ATOM 209 CG LEU A 28 -0.246 6.398 -4.538 1.00 0.00 C ATOM 210 CD1 LEU A 28 0.097 5.030 -5.132 1.00 0.00 C ATOM 211 CD2 LEU A 28 0.913 7.388 -4.668 1.00 0.00 C ATOM 0 H LEU A 28 -2.956 6.343 -3.191 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.376 8.673 -3.945 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.222 6.153 -5.370 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.288 7.433 -6.119 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.424 6.250 -3.473 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.008 4.651 -4.670 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.722 4.336 -4.943 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.249 5.128 -6.207 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.808 6.962 -4.215 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.101 7.591 -5.722 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.656 8.317 -4.160 1.00 0.00 H new ATOM 212 N VAL A 29 -4.476 8.275 -4.878 1.00 0.00 N ATOM 213 CA VAL A 29 -5.613 8.954 -5.475 1.00 0.00 C ATOM 214 C VAL A 29 -5.827 10.295 -4.770 1.00 0.00 C ATOM 215 O VAL A 29 -5.969 11.328 -5.423 1.00 0.00 O ATOM 216 CB VAL A 29 -6.846 8.050 -5.430 1.00 0.00 C ATOM 217 CG1 VAL A 29 -8.130 8.868 -5.582 1.00 0.00 C ATOM 218 CG2 VAL A 29 -6.763 6.954 -6.494 1.00 0.00 C ATOM 0 H VAL A 29 -4.692 7.371 -4.457 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.422 9.166 -6.527 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.871 7.565 -4.454 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.992 8.202 -5.547 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.198 9.593 -4.771 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.116 9.393 -6.537 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.652 6.326 -6.440 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.701 7.410 -7.482 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.877 6.344 -6.320 1.00 0.00 H new ATOM 219 N LYS A 30 -5.846 10.235 -3.446 1.00 0.00 N ATOM 220 CA LYS A 30 -6.041 11.431 -2.646 1.00 0.00 C ATOM 221 C LYS A 30 -4.727 12.212 -2.575 1.00 0.00 C ATOM 222 O LYS A 30 -4.733 13.425 -2.368 1.00 0.00 O ATOM 223 CB LYS A 30 -6.615 11.070 -1.274 1.00 0.00 C ATOM 224 CG LYS A 30 -5.509 10.628 -0.316 1.00 0.00 C ATOM 225 CD LYS A 30 -6.096 10.002 0.950 1.00 0.00 C ATOM 226 CE LYS A 30 -5.020 9.813 2.020 1.00 0.00 C ATOM 227 NZ LYS A 30 -4.819 11.066 2.781 1.00 0.00 N ATOM 0 H LYS A 30 -5.729 9.376 -2.908 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.777 12.085 -3.113 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.139 11.930 -0.858 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.349 10.271 -1.382 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.859 9.909 -0.813 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.891 11.485 -0.049 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.892 10.637 1.338 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.546 9.039 0.708 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.311 9.011 2.699 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.083 9.511 1.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.085 10.920 3.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.520 11.822 2.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.710 11.338 3.243 1.00 0.00 H new ATOM 228 N GLY A 31 -3.634 11.486 -2.751 1.00 0.00 N ATOM 229 CA GLY A 31 -2.315 12.096 -2.710 1.00 0.00 C ATOM 230 C GLY A 31 -2.188 13.198 -3.764 1.00 0.00 C ATOM 231 O GLY A 31 -1.630 14.260 -3.491 1.00 0.00 O ATOM 0 H GLY A 31 -3.634 10.481 -2.922 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.134 12.513 -1.719 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.553 11.335 -2.880 1.00 0.00 H new ATOM 232 N MET A 32 -2.714 12.907 -4.945 1.00 0.00 N ATOM 233 CA MET A 32 -2.666 13.860 -6.039 1.00 0.00 C ATOM 234 C MET A 32 -3.399 15.153 -5.674 1.00 0.00 C ATOM 235 O MET A 32 -2.923 16.247 -5.973 1.00 0.00 O ATOM 236 CB MET A 32 -3.310 13.244 -7.284 1.00 0.00 C ATOM 237 CG MET A 32 -2.360 12.252 -7.956 1.00 0.00 C ATOM 238 SD MET A 32 -3.069 11.674 -9.489 1.00 0.00 S ATOM 239 CE MET A 32 -4.113 10.364 -8.874 1.00 0.00 C ATOM 0 H MET A 32 -3.175 12.025 -5.167 1.00 0.00 H new ATOM 0 HA MET A 32 -1.622 14.100 -6.239 1.00 0.00 H new ATOM 0 HB2 MET A 32 -4.235 12.738 -7.007 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.577 14.032 -7.988 1.00 0.00 H new ATOM 0 HG2 MET A 32 -1.398 12.728 -8.147 1.00 0.00 H new ATOM 0 HG3 MET A 32 -2.172 11.409 -7.292 1.00 0.00 H new ATOM 0 HE1 MET A 32 -4.634 9.892 -9.707 1.00 0.00 H new ATOM 0 HE2 MET A 32 -3.501 9.621 -8.362 1.00 0.00 H new ATOM 0 HE3 MET A 32 -4.842 10.777 -8.177 1.00 0.00 H new ATOM 312 N ALA A 44 4.806 11.414 0.062 1.00 0.00 N ATOM 313 CA ALA A 44 5.219 10.411 -0.907 1.00 0.00 C ATOM 314 C ALA A 44 5.622 9.133 -0.167 1.00 0.00 C ATOM 315 O ALA A 44 5.225 8.035 -0.558 1.00 0.00 O ATOM 316 CB ALA A 44 6.352 10.968 -1.767 1.00 0.00 C ATOM 0 HA ALA A 44 4.396 10.161 -1.577 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.661 10.216 -2.493 1.00 0.00 H new ATOM 0 HB2 ALA A 44 6.006 11.859 -2.292 1.00 0.00 H new ATOM 0 HB3 ALA A 44 7.198 11.227 -1.131 1.00 0.00 H new ATOM 317 N ILE A 45 6.404 9.316 0.885 1.00 0.00 N ATOM 318 CA ILE A 45 6.866 8.192 1.681 1.00 0.00 C ATOM 319 C ILE A 45 5.663 7.493 2.316 1.00 0.00 C ATOM 320 O ILE A 45 5.627 6.268 2.408 1.00 0.00 O ATOM 321 CB ILE A 45 7.917 8.647 2.694 1.00 0.00 C ATOM 322 CG1 ILE A 45 9.215 9.052 1.996 1.00 0.00 C ATOM 323 CG2 ILE A 45 8.150 7.577 3.761 1.00 0.00 C ATOM 324 CD1 ILE A 45 10.077 7.828 1.686 1.00 0.00 C ATOM 0 H ILE A 45 6.730 10.228 1.206 1.00 0.00 H new ATOM 0 HA ILE A 45 7.365 7.458 1.048 1.00 0.00 H new ATOM 0 HB ILE A 45 7.537 9.533 3.203 1.00 0.00 H new ATOM 0 HG12 ILE A 45 8.985 9.582 1.072 1.00 0.00 H new ATOM 0 HG13 ILE A 45 9.772 9.742 2.629 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.902 7.926 4.469 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.217 7.381 4.290 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.497 6.659 3.286 1.00 0.00 H new ATOM 0 HD11 ILE A 45 10.994 8.145 1.190 1.00 0.00 H new ATOM 0 HD12 ILE A 45 10.326 7.314 2.614 1.00 0.00 H new ATOM 0 HD13 ILE A 45 9.526 7.151 1.033 1.00 0.00 H new ATOM 325 N THR A 46 4.702 8.304 2.736 1.00 0.00 N ATOM 326 CA THR A 46 3.498 7.782 3.360 1.00 0.00 C ATOM 327 C THR A 46 2.646 7.035 2.330 1.00 0.00 C ATOM 328 O THR A 46 1.878 6.144 2.686 1.00 0.00 O ATOM 329 CB THR A 46 2.762 8.947 4.024 1.00 0.00 C ATOM 330 OG1 THR A 46 3.691 9.433 4.993 1.00 0.00 O ATOM 331 CG2 THR A 46 1.564 8.486 4.857 1.00 0.00 C ATOM 0 H THR A 46 4.733 9.320 2.656 1.00 0.00 H new ATOM 0 HA THR A 46 3.739 7.051 4.132 1.00 0.00 H new ATOM 0 HB THR A 46 2.424 9.647 3.260 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.297 10.192 5.471 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.078 9.352 5.306 1.00 0.00 H new ATOM 0 HG22 THR A 46 0.854 7.963 4.216 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.905 7.813 5.644 1.00 0.00 H new ATOM 332 N THR A 47 2.810 7.428 1.076 1.00 0.00 N ATOM 333 CA THR A 47 2.068 6.808 -0.007 1.00 0.00 C ATOM 334 C THR A 47 2.866 5.650 -0.608 1.00 0.00 C ATOM 335 O THR A 47 2.355 4.905 -1.442 1.00 0.00 O ATOM 336 CB THR A 47 1.714 7.896 -1.021 1.00 0.00 C ATOM 337 OG1 THR A 47 1.021 8.874 -0.255 1.00 0.00 O ATOM 338 CG2 THR A 47 0.681 7.425 -2.050 1.00 0.00 C ATOM 0 H THR A 47 3.447 8.170 0.786 1.00 0.00 H new ATOM 0 HA THR A 47 1.139 6.366 0.353 1.00 0.00 H new ATOM 0 HB THR A 47 2.618 8.219 -1.537 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.465 8.236 -2.746 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.078 6.571 -2.599 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.236 7.133 -1.538 1.00 0.00 H new ATOM 339 N LEU A 48 4.110 5.537 -0.162 1.00 0.00 N ATOM 340 CA LEU A 48 4.985 4.484 -0.648 1.00 0.00 C ATOM 341 C LEU A 48 5.072 3.375 0.403 1.00 0.00 C ATOM 342 O LEU A 48 5.650 2.318 0.150 1.00 0.00 O ATOM 343 CB LEU A 48 6.346 5.059 -1.048 1.00 0.00 C ATOM 344 CG LEU A 48 7.013 4.176 -2.103 1.00 0.00 C ATOM 345 CD1 LEU A 48 6.535 4.541 -3.509 1.00 0.00 C ATOM 346 CD2 LEU A 48 8.537 4.232 -1.982 1.00 0.00 C ATOM 0 H LEU A 48 4.531 6.157 0.530 1.00 0.00 H new ATOM 0 HA LEU A 48 4.575 4.036 -1.553 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.220 6.069 -1.438 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.988 5.134 -0.170 1.00 0.00 H new ATOM 0 HG LEU A 48 6.714 3.144 -1.921 1.00 0.00 H new ATOM 0 HD11 LEU A 48 7.026 3.897 -4.239 1.00 0.00 H new ATOM 0 HD12 LEU A 48 5.455 4.405 -3.573 1.00 0.00 H new ATOM 0 HD13 LEU A 48 6.783 5.582 -3.719 1.00 0.00 H new ATOM 0 HD21 LEU A 48 8.986 3.595 -2.744 1.00 0.00 H new ATOM 0 HD22 LEU A 48 8.876 5.259 -2.121 1.00 0.00 H new ATOM 0 HD23 LEU A 48 8.837 3.882 -0.994 1.00 0.00 H new ATOM 347 N VAL A 49 4.487 3.653 1.559 1.00 0.00 N ATOM 348 CA VAL A 49 4.491 2.691 2.649 1.00 0.00 C ATOM 349 C VAL A 49 3.690 1.456 2.237 1.00 0.00 C ATOM 350 O VAL A 49 4.158 0.329 2.383 1.00 0.00 O ATOM 351 CB VAL A 49 3.966 3.349 3.926 1.00 0.00 C ATOM 352 CG1 VAL A 49 3.129 2.363 4.745 1.00 0.00 C ATOM 353 CG2 VAL A 49 5.113 3.921 4.761 1.00 0.00 C ATOM 0 H VAL A 49 4.008 4.529 1.765 1.00 0.00 H new ATOM 0 HA VAL A 49 5.507 2.359 2.864 1.00 0.00 H new ATOM 0 HB VAL A 49 3.320 4.177 3.635 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.767 2.855 5.648 1.00 0.00 H new ATOM 0 HG12 VAL A 49 2.280 2.025 4.151 1.00 0.00 H new ATOM 0 HG13 VAL A 49 3.743 1.506 5.020 1.00 0.00 H new ATOM 0 HG21 VAL A 49 4.711 4.383 5.663 1.00 0.00 H new ATOM 0 HG22 VAL A 49 5.797 3.119 5.038 1.00 0.00 H new ATOM 0 HG23 VAL A 49 5.649 4.670 4.178 1.00 0.00 H new ATOM 354 N PRO A 50 2.461 1.717 1.716 1.00 0.00 N ATOM 355 CA PRO A 50 1.588 0.639 1.283 1.00 0.00 C ATOM 356 C PRO A 50 2.063 0.049 -0.048 1.00 0.00 C ATOM 357 O PRO A 50 1.673 -1.059 -0.412 1.00 0.00 O ATOM 358 CB PRO A 50 0.205 1.267 1.193 1.00 0.00 C ATOM 359 CG PRO A 50 0.431 2.765 1.127 1.00 0.00 C ATOM 360 CD PRO A 50 1.872 3.041 1.525 1.00 0.00 C ATOM 0 HA PRO A 50 1.586 -0.204 1.974 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.328 0.913 0.310 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -0.401 1.001 2.059 1.00 0.00 H new ATOM 0 HG2 PRO A 50 0.236 3.136 0.121 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -0.255 3.284 1.796 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.397 3.601 0.751 1.00 0.00 H new ATOM 0 HD3 PRO A 50 1.925 3.634 2.438 1.00 0.00 H new ATOM 361 N ALA A 51 2.901 0.816 -0.733 1.00 0.00 N ATOM 362 CA ALA A 51 3.434 0.382 -2.012 1.00 0.00 C ATOM 363 C ALA A 51 4.426 -0.760 -1.786 1.00 0.00 C ATOM 364 O ALA A 51 4.412 -1.752 -2.514 1.00 0.00 O ATOM 365 CB ALA A 51 4.074 1.573 -2.730 1.00 0.00 C ATOM 0 H ALA A 51 3.223 1.734 -0.426 1.00 0.00 H new ATOM 0 HA ALA A 51 2.635 0.005 -2.651 1.00 0.00 H new ATOM 0 HB1 ALA A 51 4.474 1.247 -3.690 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.323 2.346 -2.893 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.881 1.976 -2.118 1.00 0.00 H new ATOM 366 N ILE A 52 5.263 -0.583 -0.775 1.00 0.00 N ATOM 367 CA ILE A 52 6.260 -1.588 -0.445 1.00 0.00 C ATOM 368 C ILE A 52 5.575 -2.775 0.234 1.00 0.00 C ATOM 369 O ILE A 52 5.943 -3.928 -0.001 1.00 0.00 O ATOM 370 CB ILE A 52 7.386 -0.971 0.390 1.00 0.00 C ATOM 371 CG1 ILE A 52 8.553 -0.539 -0.500 1.00 0.00 C ATOM 372 CG2 ILE A 52 7.832 -1.927 1.498 1.00 0.00 C ATOM 373 CD1 ILE A 52 8.160 0.654 -1.378 1.00 0.00 C ATOM 0 H ILE A 52 5.272 0.241 -0.173 1.00 0.00 H new ATOM 0 HA ILE A 52 6.734 -1.966 -1.351 1.00 0.00 H new ATOM 0 HB ILE A 52 7.002 -0.074 0.875 1.00 0.00 H new ATOM 0 HG12 ILE A 52 9.409 -0.273 0.120 1.00 0.00 H new ATOM 0 HG13 ILE A 52 8.863 -1.373 -1.130 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.632 -1.465 2.076 1.00 0.00 H new ATOM 0 HG22 ILE A 52 6.988 -2.143 2.154 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.194 -2.855 1.054 1.00 0.00 H new ATOM 0 HD11 ILE A 52 9.007 0.942 -2.001 1.00 0.00 H new ATOM 0 HD12 ILE A 52 7.319 0.376 -2.014 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.874 1.494 -0.744 1.00 0.00 H new ATOM 374 N ALA A 53 4.589 -2.457 1.058 1.00 0.00 N ATOM 375 CA ALA A 53 3.849 -3.484 1.772 1.00 0.00 C ATOM 376 C ALA A 53 3.157 -4.403 0.762 1.00 0.00 C ATOM 377 O ALA A 53 3.154 -5.622 0.926 1.00 0.00 O ATOM 378 CB ALA A 53 2.858 -2.826 2.733 1.00 0.00 C ATOM 0 H ALA A 53 4.284 -1.502 1.248 1.00 0.00 H new ATOM 0 HA ALA A 53 4.524 -4.097 2.369 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.303 -3.597 3.268 1.00 0.00 H new ATOM 0 HB2 ALA A 53 3.401 -2.207 3.448 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.163 -2.204 2.169 1.00 0.00 H new ATOM 379 N PHE A 54 2.586 -3.782 -0.258 1.00 0.00 N ATOM 380 CA PHE A 54 1.893 -4.528 -1.297 1.00 0.00 C ATOM 381 C PHE A 54 2.876 -5.354 -2.128 1.00 0.00 C ATOM 382 O PHE A 54 2.596 -6.501 -2.469 1.00 0.00 O ATOM 383 CB PHE A 54 1.209 -3.504 -2.203 1.00 0.00 C ATOM 384 CG PHE A 54 0.564 -4.111 -3.453 1.00 0.00 C ATOM 385 CD1 PHE A 54 -0.622 -4.766 -3.354 1.00 0.00 C ATOM 386 CD2 PHE A 54 1.211 -3.989 -4.711 1.00 0.00 C ATOM 387 CE1 PHE A 54 -1.218 -5.327 -4.514 1.00 0.00 C ATOM 388 CE2 PHE A 54 0.638 -4.529 -5.821 1.00 0.00 C ATOM 389 CZ PHE A 54 -0.603 -5.212 -5.720 1.00 0.00 C ATOM 0 H PHE A 54 2.588 -2.770 -0.389 1.00 0.00 H new ATOM 0 HA PHE A 54 1.176 -5.214 -0.847 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.444 -2.980 -1.630 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.943 -2.759 -2.511 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.110 -4.860 -2.395 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.155 -3.469 -4.787 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.162 -5.846 -4.438 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.127 -4.438 -6.779 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.058 -5.640 -6.601 1.00 0.00 H new ATOM 390 N THR A 55 4.008 -4.736 -2.430 1.00 0.00 N ATOM 391 CA THR A 55 5.035 -5.399 -3.216 1.00 0.00 C ATOM 392 C THR A 55 5.514 -6.669 -2.506 1.00 0.00 C ATOM 393 O THR A 55 5.714 -7.701 -3.144 1.00 0.00 O ATOM 394 CB THR A 55 6.155 -4.391 -3.478 1.00 0.00 C ATOM 395 OG1 THR A 55 5.537 -3.382 -4.271 1.00 0.00 O ATOM 396 CG2 THR A 55 7.253 -4.957 -4.382 1.00 0.00 C ATOM 0 H THR A 55 4.237 -3.784 -2.145 1.00 0.00 H new ATOM 0 HA THR A 55 4.644 -5.730 -4.178 1.00 0.00 H new ATOM 0 HB THR A 55 6.591 -4.079 -2.529 1.00 0.00 H new ATOM 0 HG1 THR A 55 5.419 -2.571 -3.734 1.00 0.00 H new ATOM 0 HG21 THR A 55 8.023 -4.201 -4.536 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.695 -5.835 -3.911 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.824 -5.239 -5.343 1.00 0.00 H new ATOM 397 N MET A 56 5.682 -6.550 -1.198 1.00 0.00 N ATOM 398 CA MET A 56 6.130 -7.675 -0.395 1.00 0.00 C ATOM 399 C MET A 56 5.049 -8.752 -0.307 1.00 0.00 C ATOM 400 O MET A 56 5.347 -9.944 -0.388 1.00 0.00 O ATOM 401 CB MET A 56 6.483 -7.188 1.012 1.00 0.00 C ATOM 402 CG MET A 56 7.819 -6.441 1.014 1.00 0.00 C ATOM 403 SD MET A 56 8.099 -5.695 2.611 1.00 0.00 S ATOM 404 CE MET A 56 8.750 -7.100 3.499 1.00 0.00 C ATOM 0 H MET A 56 5.516 -5.691 -0.673 1.00 0.00 H new ATOM 0 HA MET A 56 7.009 -8.110 -0.870 1.00 0.00 H new ATOM 0 HB2 MET A 56 5.695 -6.532 1.382 1.00 0.00 H new ATOM 0 HB3 MET A 56 6.536 -8.038 1.692 1.00 0.00 H new ATOM 0 HG2 MET A 56 8.630 -7.130 0.778 1.00 0.00 H new ATOM 0 HG3 MET A 56 7.817 -5.673 0.240 1.00 0.00 H new ATOM 0 HE1 MET A 56 8.980 -6.808 4.524 1.00 0.00 H new ATOM 0 HE2 MET A 56 8.010 -7.900 3.507 1.00 0.00 H new ATOM 0 HE3 MET A 56 9.658 -7.451 3.009 1.00 0.00 H new ATOM 405 N TYR A 57 3.816 -8.293 -0.139 1.00 0.00 N ATOM 406 CA TYR A 57 2.689 -9.205 -0.039 1.00 0.00 C ATOM 407 C TYR A 57 2.500 -9.993 -1.338 1.00 0.00 C ATOM 408 O TYR A 57 2.055 -11.139 -1.315 1.00 0.00 O ATOM 409 CB TYR A 57 1.457 -8.327 0.196 1.00 0.00 C ATOM 410 CG TYR A 57 0.130 -9.088 0.129 1.00 0.00 C ATOM 411 CD1 TYR A 57 -0.321 -9.852 1.263 1.00 0.00 C ATOM 412 CD2 TYR A 57 -0.624 -9.039 -1.001 1.00 0.00 C ATOM 413 CE1 TYR A 57 -1.498 -10.528 1.203 1.00 0.00 C ATOM 414 CE2 TYR A 57 -1.872 -9.753 -1.065 1.00 0.00 C ATOM 415 CZ TYR A 57 -2.298 -10.475 0.005 1.00 0.00 C ATOM 416 OH TYR A 57 -3.477 -11.151 -0.055 1.00 0.00 O ATOM 0 H TYR A 57 3.574 -7.305 -0.070 1.00 0.00 H new ATOM 0 HA TYR A 57 2.849 -9.926 0.763 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.543 -7.852 1.173 1.00 0.00 H new ATOM 0 HB3 TYR A 57 1.445 -7.529 -0.547 1.00 0.00 H new ATOM 0 HD1 TYR A 57 0.277 -9.888 2.162 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.287 -8.464 -1.851 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -1.834 -11.105 2.052 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -2.470 -9.715 -1.963 1.00 0.00 H new ATOM 417 N LEU A 58 2.847 -9.343 -2.438 1.00 0.00 N ATOM 418 CA LEU A 58 2.721 -9.967 -3.747 1.00 0.00 C ATOM 419 C LEU A 58 3.931 -10.869 -3.993 1.00 0.00 C ATOM 420 O LEU A 58 3.814 -11.910 -4.640 1.00 0.00 O ATOM 421 CB LEU A 58 2.516 -8.906 -4.829 1.00 0.00 C ATOM 422 CG LEU A 58 1.429 -9.347 -5.812 1.00 0.00 C ATOM 423 CD1 LEU A 58 1.768 -10.707 -6.427 1.00 0.00 C ATOM 424 CD2 LEU A 58 0.053 -9.344 -5.149 1.00 0.00 C ATOM 0 H LEU A 58 3.215 -8.392 -2.452 1.00 0.00 H new ATOM 0 HA LEU A 58 1.835 -10.601 -3.784 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.236 -7.958 -4.369 1.00 0.00 H new ATOM 0 HB3 LEU A 58 3.451 -8.737 -5.363 1.00 0.00 H new ATOM 0 HG LEU A 58 1.392 -8.624 -6.627 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.980 -10.999 -7.122 1.00 0.00 H new ATOM 0 HD12 LEU A 58 2.716 -10.639 -6.961 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.849 -11.453 -5.637 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.699 -9.661 -5.871 1.00 0.00 H new ATOM 0 HD22 LEU A 58 0.056 -10.030 -4.302 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -0.181 -8.338 -4.800 1.00 0.00 H new ATOM 425 N SER A 59 5.068 -10.441 -3.465 1.00 0.00 N ATOM 426 CA SER A 59 6.297 -11.197 -3.622 1.00 0.00 C ATOM 427 C SER A 59 6.261 -12.444 -2.734 1.00 0.00 C ATOM 428 O SER A 59 7.139 -13.301 -2.827 1.00 0.00 O ATOM 429 CB SER A 59 7.518 -10.339 -3.283 1.00 0.00 C ATOM 430 OG SER A 59 8.740 -11.051 -3.468 1.00 0.00 O ATOM 0 H SER A 59 5.163 -9.579 -2.928 1.00 0.00 H new ATOM 0 HA SER A 59 6.380 -11.503 -4.665 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.520 -9.447 -3.910 1.00 0.00 H new ATOM 0 HB3 SER A 59 7.448 -10.002 -2.249 1.00 0.00 H new ATOM 0 HG SER A 59 9.495 -10.469 -3.243 1.00 0.00 H new ATOM 431 N MET A 60 5.240 -12.504 -1.894 1.00 0.00 N ATOM 432 CA MET A 60 5.078 -13.629 -0.993 1.00 0.00 C ATOM 433 C MET A 60 3.876 -14.486 -1.395 1.00 0.00 C ATOM 434 O MET A 60 3.960 -15.714 -1.401 1.00 0.00 O ATOM 435 CB MET A 60 4.883 -13.115 0.436 1.00 0.00 C ATOM 436 CG MET A 60 4.965 -14.262 1.446 1.00 0.00 C ATOM 437 SD MET A 60 4.806 -13.625 3.105 1.00 0.00 S ATOM 438 CE MET A 60 3.029 -13.512 3.228 1.00 0.00 C ATOM 0 H MET A 60 4.516 -11.790 -1.819 1.00 0.00 H new ATOM 0 HA MET A 60 5.975 -14.246 -1.048 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.644 -12.369 0.665 1.00 0.00 H new ATOM 0 HB3 MET A 60 3.915 -12.620 0.520 1.00 0.00 H new ATOM 0 HG2 MET A 60 4.176 -14.988 1.249 1.00 0.00 H new ATOM 0 HG3 MET A 60 5.915 -14.786 1.338 1.00 0.00 H new ATOM 0 HE1 MET A 60 2.744 -13.389 4.273 1.00 0.00 H new ATOM 0 HE2 MET A 60 2.678 -12.655 2.652 1.00 0.00 H new ATOM 0 HE3 MET A 60 2.578 -14.423 2.834 1.00 0.00 H new ATOM 439 N LEU A 61 2.788 -13.806 -1.721 1.00 0.00 N ATOM 440 CA LEU A 61 1.572 -14.489 -2.125 1.00 0.00 C ATOM 441 C LEU A 61 1.869 -15.389 -3.324 1.00 0.00 C ATOM 442 O LEU A 61 1.786 -16.611 -3.227 1.00 0.00 O ATOM 443 CB LEU A 61 0.448 -13.482 -2.377 1.00 0.00 C ATOM 444 CG LEU A 61 -0.806 -14.193 -2.890 1.00 0.00 C ATOM 445 CD1 LEU A 61 -1.404 -15.099 -1.810 1.00 0.00 C ATOM 446 CD2 LEU A 61 -1.826 -13.187 -3.424 1.00 0.00 C ATOM 0 H LEU A 61 2.723 -12.788 -1.714 1.00 0.00 H new ATOM 0 HA LEU A 61 1.216 -15.135 -1.322 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.218 -12.947 -1.456 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.774 -12.739 -3.104 1.00 0.00 H new ATOM 0 HG LEU A 61 -0.519 -14.834 -3.724 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -2.294 -15.592 -2.201 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -0.671 -15.851 -1.519 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -1.674 -14.500 -0.940 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -2.708 -13.718 -3.782 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -2.114 -12.503 -2.626 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.384 -12.622 -4.245 1.00 0.00 H new ATOM 447 N LEU A 62 2.213 -14.747 -4.433 1.00 0.00 N ATOM 448 CA LEU A 62 2.523 -15.473 -5.652 1.00 0.00 C ATOM 449 C LEU A 62 3.903 -16.120 -5.515 1.00 0.00 C ATOM 450 O LEU A 62 4.110 -17.250 -5.962 1.00 0.00 O ATOM 451 CB LEU A 62 2.393 -14.555 -6.869 1.00 0.00 C ATOM 452 CG LEU A 62 2.156 -15.382 -8.138 1.00 0.00 C ATOM 453 CD1 LEU A 62 0.662 -15.640 -8.351 1.00 0.00 C ATOM 454 CD2 LEU A 62 2.804 -14.714 -9.354 1.00 0.00 C ATOM 0 H LEU A 62 2.283 -13.732 -4.511 1.00 0.00 H new ATOM 0 HA LEU A 62 1.806 -16.278 -5.811 1.00 0.00 H new ATOM 0 HB2 LEU A 62 1.567 -13.859 -6.721 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.298 -13.957 -6.980 1.00 0.00 H new ATOM 0 HG LEU A 62 2.635 -16.353 -8.011 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.520 -16.228 -9.257 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.262 -16.187 -7.497 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.139 -14.689 -8.450 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.622 -15.320 -10.242 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.374 -13.723 -9.497 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.878 -14.624 -9.190 1.00 0.00 H new ATOM 455 N GLY A 63 4.811 -15.382 -4.898 1.00 0.00 N ATOM 456 CA GLY A 63 6.165 -15.869 -4.697 1.00 0.00 C ATOM 457 C GLY A 63 7.067 -15.486 -5.874 1.00 0.00 C ATOM 458 O GLY A 63 7.227 -16.261 -6.814 1.00 0.00 O ATOM 0 H GLY A 63 4.636 -14.447 -4.529 1.00 0.00 H new ATOM 0 HA2 GLY A 63 6.571 -15.455 -3.774 1.00 0.00 H new ATOM 0 HA3 GLY A 63 6.152 -16.953 -4.582 1.00 0.00 H new ATOM 459 N TYR A 64 7.632 -14.292 -5.779 1.00 0.00 N ATOM 460 CA TYR A 64 8.511 -13.794 -6.822 1.00 0.00 C ATOM 461 C TYR A 64 9.948 -13.667 -6.313 1.00 0.00 C ATOM 462 O TYR A 64 10.869 -13.428 -7.093 1.00 0.00 O ATOM 463 CB TYR A 64 7.987 -12.407 -7.192 1.00 0.00 C ATOM 464 CG TYR A 64 6.942 -12.412 -8.310 1.00 0.00 C ATOM 465 CD1 TYR A 64 7.283 -12.927 -9.610 1.00 0.00 C ATOM 466 CD2 TYR A 64 5.691 -11.933 -8.075 1.00 0.00 C ATOM 467 CE1 TYR A 64 6.357 -12.929 -10.606 1.00 0.00 C ATOM 468 CE2 TYR A 64 4.708 -11.940 -9.128 1.00 0.00 C ATOM 469 CZ TYR A 64 5.031 -12.424 -10.356 1.00 0.00 C ATOM 470 OH TYR A 64 4.104 -12.431 -11.352 1.00 0.00 O ATOM 0 H TYR A 64 7.498 -13.654 -4.994 1.00 0.00 H new ATOM 0 HA TYR A 64 8.520 -14.475 -7.673 1.00 0.00 H new ATOM 0 HB2 TYR A 64 7.552 -11.946 -6.305 1.00 0.00 H new ATOM 0 HB3 TYR A 64 8.827 -11.782 -7.497 1.00 0.00 H new ATOM 0 HD1 TYR A 64 8.275 -13.312 -9.795 1.00 0.00 H new ATOM 0 HD2 TYR A 64 5.435 -11.548 -7.099 1.00 0.00 H new ATOM 0 HE1 TYR A 64 6.615 -13.309 -11.583 1.00 0.00 H new ATOM 0 HE2 TYR A 64 3.714 -11.561 -8.941 1.00 0.00 H new ATOM 0 HH TYR A 64 3.262 -12.058 -11.018 1.00 0.00 H new ATOM 471 N GLY A 65 10.094 -13.827 -5.005 1.00 0.00 N ATOM 472 CA GLY A 65 11.402 -13.730 -4.380 1.00 0.00 C ATOM 473 C GLY A 65 11.316 -14.005 -2.879 1.00 0.00 C ATOM 474 O GLY A 65 12.150 -14.718 -2.325 1.00 0.00 O ATOM 0 H GLY A 65 9.327 -14.023 -4.361 1.00 0.00 H new ATOM 0 HA2 GLY A 65 12.084 -14.442 -4.845 1.00 0.00 H new ATOM 0 HA3 GLY A 65 11.816 -12.736 -4.548 1.00 0.00 H new ATOM 475 N LEU A 66 10.297 -13.423 -2.261 1.00 0.00 N ATOM 476 CA LEU A 66 10.089 -13.597 -0.833 1.00 0.00 C ATOM 477 C LEU A 66 9.938 -15.086 -0.521 1.00 0.00 C ATOM 478 O LEU A 66 10.572 -15.599 0.398 1.00 0.00 O ATOM 479 CB LEU A 66 8.911 -12.745 -0.356 1.00 0.00 C ATOM 480 CG LEU A 66 9.270 -12.011 0.938 1.00 0.00 C ATOM 481 CD1 LEU A 66 8.288 -10.870 1.210 1.00 0.00 C ATOM 482 CD2 LEU A 66 9.362 -12.984 2.114 1.00 0.00 C ATOM 0 H LEU A 66 9.607 -12.831 -2.723 1.00 0.00 H new ATOM 0 HA LEU A 66 10.956 -13.242 -0.276 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.640 -12.024 -1.127 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.039 -13.378 -0.192 1.00 0.00 H new ATOM 0 HG LEU A 66 10.256 -11.564 0.816 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.565 -10.364 2.135 1.00 0.00 H new ATOM 0 HD12 LEU A 66 8.319 -10.159 0.384 1.00 0.00 H new ATOM 0 HD13 LEU A 66 7.280 -11.273 1.305 1.00 0.00 H new ATOM 0 HD21 LEU A 66 9.618 -12.436 3.021 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.402 -13.482 2.250 1.00 0.00 H new ATOM 0 HD23 LEU A 66 10.131 -13.729 1.911 1.00 0.00 H new