USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, 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 20 MET CE :methyl -111:sc= -31.4! (180deg=-43.6!) USER MOD Set 1.2: A 24 THR OG1 : rot 74:sc= -26.1! 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 -178:sc= 0 (180deg=-0.00458) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.101 USER MOD Single : A 55 THR OG1 : rot 87:sc= 1.26 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 70:sc= 0.923 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N GLU A 9 -3.672 -19.526 5.013 1.00 0.00 N ATOM 53 CA GLU A 9 -2.809 -18.401 5.330 1.00 0.00 C ATOM 54 C GLU A 9 -2.366 -17.694 4.047 1.00 0.00 C ATOM 55 O GLU A 9 -2.061 -16.502 4.064 1.00 0.00 O ATOM 56 CB GLU A 9 -1.601 -18.850 6.153 1.00 0.00 C ATOM 57 CG GLU A 9 -0.554 -19.528 5.268 1.00 0.00 C ATOM 58 CD GLU A 9 0.501 -20.243 6.115 1.00 0.00 C ATOM 59 OE1 GLU A 9 0.245 -21.343 6.628 1.00 0.00 O ATOM 60 OE2 GLU A 9 1.614 -19.723 6.287 1.00 0.00 O ATOM 0 HA GLU A 9 -3.376 -17.693 5.935 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.157 -17.989 6.653 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.924 -19.539 6.933 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.041 -20.245 4.606 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.073 -18.784 4.633 1.00 0.00 H new ATOM 61 N TRP A 10 -2.345 -18.459 2.965 1.00 0.00 N ATOM 62 CA TRP A 10 -1.945 -17.921 1.676 1.00 0.00 C ATOM 63 C TRP A 10 -3.068 -17.012 1.173 1.00 0.00 C ATOM 64 O TRP A 10 -2.808 -15.993 0.535 1.00 0.00 O ATOM 65 CB TRP A 10 -1.600 -19.044 0.696 1.00 0.00 C ATOM 66 CG TRP A 10 -1.203 -18.555 -0.698 1.00 0.00 C ATOM 67 CD1 TRP A 10 -1.909 -18.637 -1.834 1.00 0.00 C ATOM 68 CD2 TRP A 10 -0.001 -17.905 -1.091 1.00 0.00 C ATOM 69 NE1 TRP A 10 -1.225 -18.086 -2.898 1.00 0.00 N ATOM 70 CE2 TRP A 10 -0.007 -17.621 -2.411 1.00 0.00 C ATOM 71 CE3 TRP A 10 1.108 -17.561 -0.292 1.00 0.00 C ATOM 72 CZ2 TRP A 10 1.036 -16.984 -3.091 1.00 0.00 C ATOM 73 CZ3 TRP A 10 2.152 -16.923 -0.973 1.00 0.00 C ATOM 74 CH2 TRP A 10 2.145 -16.630 -2.332 1.00 0.00 C ATOM 0 H TRP A 10 -2.599 -19.447 2.955 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.035 -17.329 1.771 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.782 -19.634 1.109 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.459 -19.709 0.605 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.891 -19.079 -1.908 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -1.551 -18.030 -3.863 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.149 -17.774 0.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.982 -16.778 -4.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.024 -16.639 -0.403 1.00 0.00 H new ATOM 0 HH2 TRP A 10 2.988 -16.135 -2.791 1.00 0.00 H new ATOM 75 N ILE A 11 -4.292 -17.413 1.480 1.00 0.00 N ATOM 76 CA ILE A 11 -5.458 -16.649 1.067 1.00 0.00 C ATOM 77 C ILE A 11 -5.538 -15.364 1.895 1.00 0.00 C ATOM 78 O ILE A 11 -5.919 -14.314 1.381 1.00 0.00 O ATOM 79 CB ILE A 11 -6.719 -17.510 1.143 1.00 0.00 C ATOM 80 CG1 ILE A 11 -6.562 -18.788 0.318 1.00 0.00 C ATOM 81 CG2 ILE A 11 -7.955 -16.708 0.731 1.00 0.00 C ATOM 82 CD1 ILE A 11 -6.223 -18.463 -1.137 1.00 0.00 C ATOM 0 H ILE A 11 -4.503 -18.258 2.011 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.368 -16.351 0.022 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.863 -17.814 2.180 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.776 -19.409 0.748 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.484 -19.367 0.360 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.838 -17.343 0.794 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.074 -15.854 1.398 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.834 -16.354 -0.293 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.117 -19.389 -1.702 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.022 -17.863 -1.572 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.288 -17.905 -1.177 1.00 0.00 H new ATOM 83 N TRP A 12 -5.175 -15.493 3.163 1.00 0.00 N ATOM 84 CA TRP A 12 -5.201 -14.355 4.068 1.00 0.00 C ATOM 85 C TRP A 12 -4.152 -13.348 3.591 1.00 0.00 C ATOM 86 O TRP A 12 -4.361 -12.139 3.680 1.00 0.00 O ATOM 87 CB TRP A 12 -4.988 -14.802 5.516 1.00 0.00 C ATOM 88 CG TRP A 12 -4.806 -13.646 6.501 1.00 0.00 C ATOM 89 CD1 TRP A 12 -5.749 -13.006 7.207 1.00 0.00 C ATOM 90 CD2 TRP A 12 -3.600 -13.002 6.886 1.00 0.00 C ATOM 91 NE1 TRP A 12 -5.205 -12.014 7.996 1.00 0.00 N ATOM 92 CE2 TRP A 12 -3.832 -12.019 7.782 1.00 0.00 C ATOM 93 CE3 TRP A 12 -2.286 -13.272 6.448 1.00 0.00 C ATOM 94 CZ2 TRP A 12 -2.842 -11.206 8.347 1.00 0.00 C ATOM 95 CZ3 TRP A 12 -1.295 -12.459 7.013 1.00 0.00 C ATOM 96 CH2 TRP A 12 -1.535 -11.448 7.936 1.00 0.00 C ATOM 0 H TRP A 12 -4.862 -16.367 3.585 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.178 -13.872 4.054 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.842 -15.403 5.830 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.110 -15.447 5.562 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -6.803 -13.238 7.163 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -5.716 -11.391 8.621 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.061 -14.048 5.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.080 -10.433 9.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -0.273 -12.630 6.710 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.719 -10.859 8.328 1.00 0.00 H new ATOM 97 N LEU A 13 -3.045 -13.884 3.096 1.00 0.00 N ATOM 98 CA LEU A 13 -1.964 -13.048 2.607 1.00 0.00 C ATOM 99 C LEU A 13 -2.414 -12.333 1.330 1.00 0.00 C ATOM 100 O LEU A 13 -2.151 -11.145 1.154 1.00 0.00 O ATOM 101 CB LEU A 13 -0.686 -13.871 2.432 1.00 0.00 C ATOM 102 CG LEU A 13 0.540 -13.052 2.839 1.00 0.00 C ATOM 103 CD1 LEU A 13 1.798 -13.923 2.861 1.00 0.00 C ATOM 104 CD2 LEU A 13 0.705 -11.827 1.937 1.00 0.00 C ATOM 0 H LEU A 13 -2.875 -14.887 3.024 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.721 -12.276 3.337 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.743 -14.776 3.037 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.590 -14.188 1.394 1.00 0.00 H new ATOM 0 HG LEU A 13 0.385 -12.685 3.854 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.655 -13.317 3.153 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.666 -14.734 3.577 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.970 -14.339 1.868 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.584 -11.262 2.248 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.828 -12.150 0.903 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.179 -11.195 2.016 1.00 0.00 H new ATOM 105 N ALA A 14 -3.084 -13.089 0.474 1.00 0.00 N ATOM 106 CA ALA A 14 -3.574 -12.543 -0.781 1.00 0.00 C ATOM 107 C ALA A 14 -4.525 -11.381 -0.491 1.00 0.00 C ATOM 108 O ALA A 14 -4.431 -10.325 -1.115 1.00 0.00 O ATOM 109 CB ALA A 14 -4.243 -13.654 -1.594 1.00 0.00 C ATOM 0 H ALA A 14 -3.299 -14.075 0.624 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.749 -12.153 -1.377 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.611 -13.245 -2.535 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.518 -14.442 -1.799 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.077 -14.067 -1.027 1.00 0.00 H new ATOM 110 N LEU A 15 -5.419 -11.613 0.459 1.00 0.00 N ATOM 111 CA LEU A 15 -6.388 -10.598 0.840 1.00 0.00 C ATOM 112 C LEU A 15 -5.653 -9.403 1.449 1.00 0.00 C ATOM 113 O LEU A 15 -6.018 -8.254 1.203 1.00 0.00 O ATOM 114 CB LEU A 15 -7.456 -11.196 1.758 1.00 0.00 C ATOM 115 CG LEU A 15 -8.709 -11.557 0.958 1.00 0.00 C ATOM 116 CD1 LEU A 15 -8.431 -12.719 0.003 1.00 0.00 C ATOM 117 CD2 LEU A 15 -9.889 -11.848 1.888 1.00 0.00 C ATOM 0 H LEU A 15 -5.493 -12.489 0.977 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.923 -10.232 -0.037 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.064 -12.085 2.251 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.711 -10.483 2.542 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.986 -10.697 0.348 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.337 -12.957 -0.554 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.641 -12.437 -0.693 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.117 -13.592 0.574 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.767 -12.102 1.294 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.639 -12.684 2.542 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -10.102 -10.966 2.492 1.00 0.00 H new ATOM 118 N GLY A 16 -4.631 -9.714 2.233 1.00 0.00 N ATOM 119 CA GLY A 16 -3.842 -8.678 2.881 1.00 0.00 C ATOM 120 C GLY A 16 -3.160 -7.782 1.845 1.00 0.00 C ATOM 121 O GLY A 16 -3.093 -6.566 2.019 1.00 0.00 O ATOM 0 H GLY A 16 -4.331 -10.668 2.434 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.484 -8.075 3.523 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.090 -9.136 3.523 1.00 0.00 H new ATOM 122 N THR A 17 -2.672 -8.416 0.789 1.00 0.00 N ATOM 123 CA THR A 17 -1.997 -7.691 -0.274 1.00 0.00 C ATOM 124 C THR A 17 -3.004 -6.866 -1.078 1.00 0.00 C ATOM 125 O THR A 17 -2.683 -5.777 -1.552 1.00 0.00 O ATOM 126 CB THR A 17 -1.228 -8.705 -1.124 1.00 0.00 C ATOM 127 OG1 THR A 17 -0.417 -9.402 -0.183 1.00 0.00 O ATOM 128 CG2 THR A 17 -0.219 -8.037 -2.062 1.00 0.00 C ATOM 0 H THR A 17 -2.731 -9.424 0.647 1.00 0.00 H new ATOM 0 HA THR A 17 -1.282 -6.974 0.129 1.00 0.00 H new ATOM 0 HB THR A 17 -1.932 -9.296 -1.709 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.299 -8.801 -2.642 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.743 -7.361 -2.738 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.506 -7.473 -1.475 1.00 0.00 H new ATOM 129 N ALA A 18 -4.203 -7.415 -1.207 1.00 0.00 N ATOM 130 CA ALA A 18 -5.259 -6.743 -1.944 1.00 0.00 C ATOM 131 C ALA A 18 -5.661 -5.466 -1.203 1.00 0.00 C ATOM 132 O ALA A 18 -5.764 -4.399 -1.807 1.00 0.00 O ATOM 133 CB ALA A 18 -6.437 -7.700 -2.136 1.00 0.00 C ATOM 0 H ALA A 18 -4.466 -8.318 -0.813 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.909 -6.453 -2.935 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.229 -7.195 -2.689 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.107 -8.576 -2.694 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.816 -8.011 -1.162 1.00 0.00 H new ATOM 134 N LEU A 19 -5.876 -5.617 0.096 1.00 0.00 N ATOM 135 CA LEU A 19 -6.263 -4.489 0.926 1.00 0.00 C ATOM 136 C LEU A 19 -5.153 -3.437 0.902 1.00 0.00 C ATOM 137 O LEU A 19 -5.425 -2.245 0.775 1.00 0.00 O ATOM 138 CB LEU A 19 -6.630 -4.962 2.335 1.00 0.00 C ATOM 139 CG LEU A 19 -8.144 -5.144 2.461 1.00 0.00 C ATOM 140 CD1 LEU A 19 -8.629 -6.316 1.604 1.00 0.00 C ATOM 141 CD2 LEU A 19 -8.557 -5.294 3.927 1.00 0.00 C ATOM 0 H LEU A 19 -5.790 -6.503 0.594 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.160 -4.015 0.528 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.125 -5.903 2.552 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.282 -4.237 3.071 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.630 -4.246 2.080 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.708 -6.423 1.712 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.386 -6.127 0.558 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.139 -7.233 1.931 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.638 -5.422 3.989 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.063 -6.165 4.357 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.265 -4.402 4.480 1.00 0.00 H new ATOM 142 N MET A 20 -3.924 -3.917 1.022 1.00 0.00 N ATOM 143 CA MET A 20 -2.770 -3.033 1.015 1.00 0.00 C ATOM 144 C MET A 20 -2.677 -2.265 -0.305 1.00 0.00 C ATOM 145 O MET A 20 -2.374 -1.072 -0.312 1.00 0.00 O ATOM 146 CB MET A 20 -1.496 -3.855 1.218 1.00 0.00 C ATOM 147 CG MET A 20 -0.268 -2.947 1.315 1.00 0.00 C ATOM 148 SD MET A 20 0.494 -2.777 -0.291 1.00 0.00 S ATOM 149 CE MET A 20 1.851 -1.694 0.123 1.00 0.00 C ATOM 0 H MET A 20 -3.702 -4.907 1.125 1.00 0.00 H new ATOM 0 HA MET A 20 -2.882 -2.313 1.826 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.584 -4.451 2.126 1.00 0.00 H new ATOM 0 HB3 MET A 20 -1.373 -4.552 0.389 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.559 -1.967 1.694 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.448 -3.364 2.024 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.685 -0.715 -0.326 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.917 -1.591 1.206 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.782 -2.114 -0.258 1.00 0.00 H new ATOM 150 N GLY A 21 -2.944 -2.978 -1.389 1.00 0.00 N ATOM 151 CA GLY A 21 -2.895 -2.378 -2.711 1.00 0.00 C ATOM 152 C GLY A 21 -3.936 -1.265 -2.847 1.00 0.00 C ATOM 153 O GLY A 21 -3.632 -0.185 -3.350 1.00 0.00 O ATOM 0 H GLY A 21 -3.195 -3.967 -1.379 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.899 -1.974 -2.894 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.073 -3.142 -3.468 1.00 0.00 H new ATOM 154 N LEU A 22 -5.142 -1.566 -2.388 1.00 0.00 N ATOM 155 CA LEU A 22 -6.229 -0.605 -2.454 1.00 0.00 C ATOM 156 C LEU A 22 -5.884 0.608 -1.588 1.00 0.00 C ATOM 157 O LEU A 22 -6.208 1.740 -1.942 1.00 0.00 O ATOM 158 CB LEU A 22 -7.554 -1.270 -2.079 1.00 0.00 C ATOM 159 CG LEU A 22 -7.982 -2.263 -3.161 1.00 0.00 C ATOM 160 CD1 LEU A 22 -8.854 -3.376 -2.574 1.00 0.00 C ATOM 161 CD2 LEU A 22 -8.672 -1.546 -4.323 1.00 0.00 C ATOM 0 H LEU A 22 -5.390 -2.462 -1.969 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.357 -0.243 -3.474 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.451 -1.786 -1.124 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -8.325 -0.510 -1.949 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.085 -2.736 -3.562 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.144 -4.067 -3.366 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.292 -3.914 -1.810 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.748 -2.941 -2.128 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.966 -2.276 -5.078 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.557 -1.027 -3.956 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.985 -0.824 -4.764 1.00 0.00 H new ATOM 162 N GLY A 23 -5.232 0.329 -0.469 1.00 0.00 N ATOM 163 CA GLY A 23 -4.838 1.383 0.451 1.00 0.00 C ATOM 164 C GLY A 23 -3.799 2.307 -0.186 1.00 0.00 C ATOM 165 O GLY A 23 -3.841 3.521 0.006 1.00 0.00 O ATOM 0 H GLY A 23 -4.966 -0.612 -0.178 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.714 1.962 0.743 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.429 0.943 1.360 1.00 0.00 H new ATOM 166 N THR A 24 -2.889 1.696 -0.932 1.00 0.00 N ATOM 167 CA THR A 24 -1.841 2.449 -1.598 1.00 0.00 C ATOM 168 C THR A 24 -2.433 3.320 -2.709 1.00 0.00 C ATOM 169 O THR A 24 -2.044 4.476 -2.869 1.00 0.00 O ATOM 170 CB THR A 24 -0.790 1.455 -2.100 1.00 0.00 C ATOM 171 OG1 THR A 24 -0.416 0.728 -0.933 1.00 0.00 O ATOM 172 CG2 THR A 24 0.503 2.143 -2.544 1.00 0.00 C ATOM 0 H THR A 24 -2.857 0.689 -1.089 1.00 0.00 H new ATOM 0 HA THR A 24 -1.354 3.141 -0.911 1.00 0.00 H new ATOM 0 HB THR A 24 -1.199 0.883 -2.933 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.133 0.106 -0.691 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.214 1.393 -2.891 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.285 2.838 -3.355 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.932 2.688 -1.703 1.00 0.00 H new ATOM 173 N LEU A 25 -3.361 2.731 -3.447 1.00 0.00 N ATOM 174 CA LEU A 25 -4.010 3.440 -4.538 1.00 0.00 C ATOM 175 C LEU A 25 -4.789 4.630 -3.975 1.00 0.00 C ATOM 176 O LEU A 25 -4.735 5.729 -4.526 1.00 0.00 O ATOM 177 CB LEU A 25 -4.868 2.480 -5.364 1.00 0.00 C ATOM 178 CG LEU A 25 -3.982 1.532 -6.175 1.00 0.00 C ATOM 179 CD1 LEU A 25 -4.712 0.221 -6.475 1.00 0.00 C ATOM 180 CD2 LEU A 25 -3.475 2.211 -7.449 1.00 0.00 C ATOM 0 H LEU A 25 -3.680 1.771 -3.312 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.267 3.842 -5.227 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.518 1.905 -4.705 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.515 3.046 -6.035 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.108 1.283 -5.573 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.060 -0.435 -7.052 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.981 -0.268 -5.539 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.615 0.430 -7.048 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.848 1.516 -8.007 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.324 2.509 -8.065 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.892 3.093 -7.184 1.00 0.00 H new ATOM 181 N TYR A 26 -5.495 4.373 -2.884 1.00 0.00 N ATOM 182 CA TYR A 26 -6.285 5.409 -2.241 1.00 0.00 C ATOM 183 C TYR A 26 -5.389 6.530 -1.711 1.00 0.00 C ATOM 184 O TYR A 26 -5.747 7.704 -1.789 1.00 0.00 O ATOM 185 CB TYR A 26 -6.988 4.734 -1.061 1.00 0.00 C ATOM 186 CG TYR A 26 -7.766 5.698 -0.165 1.00 0.00 C ATOM 187 CD1 TYR A 26 -9.108 6.084 -0.517 1.00 0.00 C ATOM 188 CD2 TYR A 26 -7.191 6.192 0.963 1.00 0.00 C ATOM 189 CE1 TYR A 26 -9.800 6.944 0.280 1.00 0.00 C ATOM 190 CE2 TYR A 26 -7.923 7.101 1.808 1.00 0.00 C ATOM 191 CZ TYR A 26 -9.190 7.464 1.476 1.00 0.00 C ATOM 192 OH TYR A 26 -9.882 8.323 2.273 1.00 0.00 O ATOM 0 H TYR A 26 -5.536 3.461 -2.429 1.00 0.00 H new ATOM 0 HA TYR A 26 -6.987 5.851 -2.948 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.673 3.978 -1.444 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.244 4.214 -0.458 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.565 5.691 -1.413 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.184 5.903 1.226 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -10.806 7.236 0.015 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.465 7.493 2.704 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.327 8.578 3.039 1.00 0.00 H new ATOM 193 N PHE A 27 -4.242 6.128 -1.182 1.00 0.00 N ATOM 194 CA PHE A 27 -3.292 7.084 -0.640 1.00 0.00 C ATOM 195 C PHE A 27 -2.724 7.979 -1.742 1.00 0.00 C ATOM 196 O PHE A 27 -2.464 9.161 -1.516 1.00 0.00 O ATOM 197 CB PHE A 27 -2.151 6.277 -0.016 1.00 0.00 C ATOM 198 CG PHE A 27 -1.025 7.136 0.563 1.00 0.00 C ATOM 199 CD1 PHE A 27 -1.173 7.725 1.848 1.00 0.00 C ATOM 200 CD2 PHE A 27 0.115 7.335 -0.149 1.00 0.00 C ATOM 201 CE1 PHE A 27 -0.173 8.488 2.363 1.00 0.00 C ATOM 202 CE2 PHE A 27 1.160 8.132 0.390 1.00 0.00 C ATOM 203 CZ PHE A 27 1.019 8.697 1.619 1.00 0.00 C ATOM 0 H PHE A 27 -3.950 5.153 -1.117 1.00 0.00 H new ATOM 0 HA PHE A 27 -3.786 7.724 0.092 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.556 5.646 0.775 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.734 5.612 -0.772 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.079 7.567 2.414 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.227 6.887 -1.125 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.285 8.936 3.339 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.066 8.289 -0.176 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.813 9.304 2.029 1.00 0.00 H new ATOM 204 N LEU A 28 -2.550 7.384 -2.913 1.00 0.00 N ATOM 205 CA LEU A 28 -2.017 8.114 -4.051 1.00 0.00 C ATOM 206 C LEU A 28 -3.077 9.089 -4.567 1.00 0.00 C ATOM 207 O LEU A 28 -2.755 10.209 -4.962 1.00 0.00 O ATOM 208 CB LEU A 28 -1.505 7.143 -5.117 1.00 0.00 C ATOM 209 CG LEU A 28 -0.229 6.448 -4.642 1.00 0.00 C ATOM 210 CD1 LEU A 28 -0.025 5.118 -5.370 1.00 0.00 C ATOM 211 CD2 LEU A 28 0.983 7.372 -4.783 1.00 0.00 C ATOM 0 H LEU A 28 -2.769 6.405 -3.098 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.154 8.709 -3.752 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.271 6.399 -5.337 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.309 7.682 -6.044 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.338 6.220 -3.582 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.890 4.645 -5.013 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.873 4.462 -5.174 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.054 5.298 -6.442 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.878 6.854 -4.438 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.107 7.653 -5.829 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.829 8.268 -4.182 1.00 0.00 H new ATOM 212 N VAL A 29 -4.320 8.631 -4.543 1.00 0.00 N ATOM 213 CA VAL A 29 -5.428 9.449 -5.004 1.00 0.00 C ATOM 214 C VAL A 29 -5.687 10.565 -3.991 1.00 0.00 C ATOM 215 O VAL A 29 -6.132 11.653 -4.358 1.00 0.00 O ATOM 216 CB VAL A 29 -6.658 8.573 -5.254 1.00 0.00 C ATOM 217 CG1 VAL A 29 -7.921 9.426 -5.392 1.00 0.00 C ATOM 218 CG2 VAL A 29 -6.456 7.686 -6.485 1.00 0.00 C ATOM 0 H VAL A 29 -4.584 7.703 -4.211 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.183 9.922 -5.955 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.788 7.922 -4.389 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.780 8.779 -5.569 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.078 9.995 -4.475 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.806 10.113 -6.230 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.344 7.073 -6.641 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.288 8.312 -7.361 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.592 7.040 -6.330 1.00 0.00 H new ATOM 219 N LYS A 30 -5.398 10.259 -2.734 1.00 0.00 N ATOM 220 CA LYS A 30 -5.594 11.224 -1.665 1.00 0.00 C ATOM 221 C LYS A 30 -4.509 12.300 -1.749 1.00 0.00 C ATOM 222 O LYS A 30 -4.799 13.489 -1.629 1.00 0.00 O ATOM 223 CB LYS A 30 -5.652 10.516 -0.309 1.00 0.00 C ATOM 224 CG LYS A 30 -6.134 11.470 0.786 1.00 0.00 C ATOM 225 CD LYS A 30 -7.661 11.485 0.867 1.00 0.00 C ATOM 226 CE LYS A 30 -8.144 12.464 1.938 1.00 0.00 C ATOM 227 NZ LYS A 30 -8.000 11.870 3.286 1.00 0.00 N ATOM 0 H LYS A 30 -5.030 9.357 -2.432 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.554 11.728 -1.779 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.322 9.659 -0.371 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.665 10.131 -0.053 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.718 11.166 1.747 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -5.767 12.476 0.584 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.077 11.765 -0.101 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.026 10.483 1.094 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.571 13.389 1.879 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.187 12.724 1.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.332 12.548 4.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.566 11.000 3.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.000 11.645 3.461 1.00 0.00 H new ATOM 228 N GLY A 31 -3.283 11.844 -1.957 1.00 0.00 N ATOM 229 CA GLY A 31 -2.153 12.753 -2.059 1.00 0.00 C ATOM 230 C GLY A 31 -2.295 13.668 -3.278 1.00 0.00 C ATOM 231 O GLY A 31 -2.109 14.879 -3.173 1.00 0.00 O ATOM 0 H GLY A 31 -3.047 10.857 -2.058 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.083 13.356 -1.153 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.228 12.182 -2.134 1.00 0.00 H new ATOM 232 N MET A 32 -2.622 13.053 -4.405 1.00 0.00 N ATOM 233 CA MET A 32 -2.791 13.796 -5.641 1.00 0.00 C ATOM 234 C MET A 32 -4.076 14.625 -5.613 1.00 0.00 C ATOM 235 O MET A 32 -4.149 15.690 -6.225 1.00 0.00 O ATOM 236 CB MET A 32 -2.837 12.822 -6.821 1.00 0.00 C ATOM 237 CG MET A 32 -2.713 13.567 -8.153 1.00 0.00 C ATOM 238 SD MET A 32 -2.905 12.425 -9.511 1.00 0.00 S ATOM 239 CE MET A 32 -1.248 11.763 -9.595 1.00 0.00 C ATOM 0 H MET A 32 -2.774 12.048 -4.488 1.00 0.00 H new ATOM 0 HA MET A 32 -1.946 14.475 -5.752 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.029 12.096 -6.730 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.772 12.262 -6.799 1.00 0.00 H new ATOM 0 HG2 MET A 32 -3.471 14.348 -8.214 1.00 0.00 H new ATOM 0 HG3 MET A 32 -1.742 14.059 -8.215 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.181 11.054 -10.420 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.539 12.575 -9.756 1.00 0.00 H new ATOM 0 HE3 MET A 32 -1.011 11.255 -8.660 1.00 0.00 H new ATOM 312 N ALA A 44 5.504 11.183 0.107 1.00 0.00 N ATOM 313 CA ALA A 44 5.585 10.130 -0.890 1.00 0.00 C ATOM 314 C ALA A 44 5.797 8.786 -0.191 1.00 0.00 C ATOM 315 O ALA A 44 5.236 7.772 -0.602 1.00 0.00 O ATOM 316 CB ALA A 44 6.702 10.452 -1.885 1.00 0.00 C ATOM 0 HA ALA A 44 4.655 10.065 -1.454 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.762 9.661 -2.633 1.00 0.00 H new ATOM 0 HB2 ALA A 44 6.489 11.401 -2.377 1.00 0.00 H new ATOM 0 HB3 ALA A 44 7.652 10.523 -1.355 1.00 0.00 H new ATOM 317 N ILE A 45 6.612 8.821 0.854 1.00 0.00 N ATOM 318 CA ILE A 45 6.905 7.619 1.616 1.00 0.00 C ATOM 319 C ILE A 45 5.611 7.080 2.229 1.00 0.00 C ATOM 320 O ILE A 45 5.316 5.890 2.120 1.00 0.00 O ATOM 321 CB ILE A 45 8.004 7.891 2.644 1.00 0.00 C ATOM 322 CG1 ILE A 45 9.375 7.986 1.969 1.00 0.00 C ATOM 323 CG2 ILE A 45 7.985 6.842 3.758 1.00 0.00 C ATOM 324 CD1 ILE A 45 10.370 8.740 2.855 1.00 0.00 C ATOM 0 H ILE A 45 7.078 9.663 1.191 1.00 0.00 H new ATOM 0 HA ILE A 45 7.297 6.840 0.962 1.00 0.00 H new ATOM 0 HB ILE A 45 7.806 8.857 3.108 1.00 0.00 H new ATOM 0 HG12 ILE A 45 9.753 6.985 1.762 1.00 0.00 H new ATOM 0 HG13 ILE A 45 9.278 8.495 1.010 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.776 7.059 4.475 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.020 6.866 4.264 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.145 5.853 3.329 1.00 0.00 H new ATOM 0 HD11 ILE A 45 11.336 8.794 2.353 1.00 0.00 H new ATOM 0 HD12 ILE A 45 10.001 9.749 3.040 1.00 0.00 H new ATOM 0 HD13 ILE A 45 10.483 8.215 3.804 1.00 0.00 H new ATOM 325 N THR A 46 4.872 7.980 2.861 1.00 0.00 N ATOM 326 CA THR A 46 3.617 7.609 3.490 1.00 0.00 C ATOM 327 C THR A 46 2.596 7.181 2.434 1.00 0.00 C ATOM 328 O THR A 46 1.669 6.429 2.732 1.00 0.00 O ATOM 329 CB THR A 46 3.148 8.791 4.342 1.00 0.00 C ATOM 330 OG1 THR A 46 3.514 9.937 3.578 1.00 0.00 O ATOM 331 CG2 THR A 46 3.951 8.935 5.636 1.00 0.00 C ATOM 0 H THR A 46 5.119 8.966 2.951 1.00 0.00 H new ATOM 0 HA THR A 46 3.743 6.746 4.144 1.00 0.00 H new ATOM 0 HB THR A 46 2.092 8.669 4.582 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.245 10.749 4.057 1.00 0.00 H new ATOM 0 HG21 THR A 46 3.578 9.788 6.203 1.00 0.00 H new ATOM 0 HG22 THR A 46 3.845 8.029 6.232 1.00 0.00 H new ATOM 0 HG23 THR A 46 5.003 9.091 5.396 1.00 0.00 H new ATOM 332 N THR A 47 2.802 7.674 1.223 1.00 0.00 N ATOM 333 CA THR A 47 1.911 7.352 0.121 1.00 0.00 C ATOM 334 C THR A 47 2.353 6.054 -0.559 1.00 0.00 C ATOM 335 O THR A 47 1.589 5.451 -1.310 1.00 0.00 O ATOM 336 CB THR A 47 1.877 8.552 -0.826 1.00 0.00 C ATOM 337 OG1 THR A 47 1.293 9.593 -0.047 1.00 0.00 O ATOM 338 CG2 THR A 47 0.894 8.357 -1.984 1.00 0.00 C ATOM 0 H THR A 47 3.574 8.295 0.980 1.00 0.00 H new ATOM 0 HA THR A 47 0.896 7.169 0.473 1.00 0.00 H new ATOM 0 HB THR A 47 2.876 8.728 -1.224 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.909 9.238 -2.626 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.184 7.480 -2.564 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.111 8.214 -1.588 1.00 0.00 H new ATOM 339 N LEU A 48 3.586 5.662 -0.269 1.00 0.00 N ATOM 340 CA LEU A 48 4.137 4.446 -0.843 1.00 0.00 C ATOM 341 C LEU A 48 4.198 3.360 0.233 1.00 0.00 C ATOM 342 O LEU A 48 4.752 2.287 0.006 1.00 0.00 O ATOM 343 CB LEU A 48 5.488 4.731 -1.504 1.00 0.00 C ATOM 344 CG LEU A 48 5.303 5.598 -2.750 1.00 0.00 C ATOM 345 CD1 LEU A 48 6.604 6.312 -3.120 1.00 0.00 C ATOM 346 CD2 LEU A 48 4.748 4.775 -3.914 1.00 0.00 C ATOM 0 H LEU A 48 4.218 6.164 0.355 1.00 0.00 H new ATOM 0 HA LEU A 48 3.490 4.073 -1.637 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.146 5.236 -0.797 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.972 3.793 -1.775 1.00 0.00 H new ATOM 0 HG LEU A 48 4.567 6.369 -2.523 1.00 0.00 H new ATOM 0 HD11 LEU A 48 6.444 6.922 -4.009 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.916 6.951 -2.294 1.00 0.00 H new ATOM 0 HD13 LEU A 48 7.380 5.573 -3.321 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.626 5.416 -4.787 1.00 0.00 H new ATOM 0 HD22 LEU A 48 5.440 3.967 -4.151 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.782 4.355 -3.635 1.00 0.00 H new ATOM 347 N VAL A 49 3.619 3.679 1.382 1.00 0.00 N ATOM 348 CA VAL A 49 3.599 2.744 2.494 1.00 0.00 C ATOM 349 C VAL A 49 2.847 1.477 2.077 1.00 0.00 C ATOM 350 O VAL A 49 3.335 0.368 2.279 1.00 0.00 O ATOM 351 CB VAL A 49 3.000 3.415 3.731 1.00 0.00 C ATOM 352 CG1 VAL A 49 2.103 2.443 4.502 1.00 0.00 C ATOM 353 CG2 VAL A 49 4.097 3.983 4.633 1.00 0.00 C ATOM 0 H VAL A 49 3.161 4.571 1.566 1.00 0.00 H new ATOM 0 HA VAL A 49 4.613 2.447 2.761 1.00 0.00 H new ATOM 0 HB VAL A 49 2.381 4.246 3.394 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.690 2.945 5.377 1.00 0.00 H new ATOM 0 HG12 VAL A 49 1.290 2.109 3.857 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.690 1.582 4.821 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.643 4.454 5.505 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.755 3.177 4.957 1.00 0.00 H new ATOM 0 HG23 VAL A 49 4.676 4.723 4.080 1.00 0.00 H new ATOM 354 N PRO A 50 1.640 1.694 1.488 1.00 0.00 N ATOM 355 CA PRO A 50 0.816 0.583 1.042 1.00 0.00 C ATOM 356 C PRO A 50 1.373 -0.030 -0.245 1.00 0.00 C ATOM 357 O PRO A 50 1.107 -1.191 -0.550 1.00 0.00 O ATOM 358 CB PRO A 50 -0.574 1.171 0.865 1.00 0.00 C ATOM 359 CG PRO A 50 -0.382 2.676 0.769 1.00 0.00 C ATOM 360 CD PRO A 50 1.031 2.996 1.233 1.00 0.00 C ATOM 0 HA PRO A 50 0.798 -0.241 1.756 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -1.052 0.780 -0.034 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.217 0.912 1.706 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.534 3.016 -0.256 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.114 3.195 1.388 1.00 0.00 H new ATOM 0 HD2 PRO A 50 1.582 3.549 0.472 1.00 0.00 H new ATOM 0 HD3 PRO A 50 1.023 3.612 2.132 1.00 0.00 H new ATOM 361 N ALA A 51 2.137 0.778 -0.965 1.00 0.00 N ATOM 362 CA ALA A 51 2.734 0.329 -2.212 1.00 0.00 C ATOM 363 C ALA A 51 3.848 -0.674 -1.907 1.00 0.00 C ATOM 364 O ALA A 51 3.986 -1.682 -2.596 1.00 0.00 O ATOM 365 CB ALA A 51 3.239 1.539 -3.001 1.00 0.00 C ATOM 0 H ALA A 51 2.357 1.741 -0.709 1.00 0.00 H new ATOM 0 HA ALA A 51 1.994 -0.178 -2.831 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.687 1.203 -3.936 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.405 2.206 -3.218 1.00 0.00 H new ATOM 0 HB3 ALA A 51 3.986 2.071 -2.412 1.00 0.00 H new ATOM 366 N ILE A 52 4.616 -0.361 -0.873 1.00 0.00 N ATOM 367 CA ILE A 52 5.713 -1.222 -0.468 1.00 0.00 C ATOM 368 C ILE A 52 5.151 -2.476 0.206 1.00 0.00 C ATOM 369 O ILE A 52 5.663 -3.575 0.004 1.00 0.00 O ATOM 370 CB ILE A 52 6.707 -0.450 0.403 1.00 0.00 C ATOM 371 CG1 ILE A 52 7.428 0.626 -0.411 1.00 0.00 C ATOM 372 CG2 ILE A 52 7.687 -1.403 1.092 1.00 0.00 C ATOM 373 CD1 ILE A 52 7.952 1.741 0.497 1.00 0.00 C ATOM 0 H ILE A 52 4.499 0.477 -0.304 1.00 0.00 H new ATOM 0 HA ILE A 52 6.277 -1.554 -1.339 1.00 0.00 H new ATOM 0 HB ILE A 52 6.150 0.061 1.188 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.257 0.178 -0.959 1.00 0.00 H new ATOM 0 HG13 ILE A 52 6.746 1.045 -1.151 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.382 -0.829 1.705 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.135 -2.098 1.724 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.243 -1.961 0.338 1.00 0.00 H new ATOM 0 HD11 ILE A 52 8.460 2.493 -0.107 1.00 0.00 H new ATOM 0 HD12 ILE A 52 7.118 2.203 1.025 1.00 0.00 H new ATOM 0 HD13 ILE A 52 8.652 1.322 1.220 1.00 0.00 H new ATOM 374 N ALA A 53 4.105 -2.268 0.992 1.00 0.00 N ATOM 375 CA ALA A 53 3.468 -3.367 1.696 1.00 0.00 C ATOM 376 C ALA A 53 2.902 -4.358 0.678 1.00 0.00 C ATOM 377 O ALA A 53 3.014 -5.571 0.858 1.00 0.00 O ATOM 378 CB ALA A 53 2.392 -2.817 2.634 1.00 0.00 C ATOM 0 H ALA A 53 3.683 -1.354 1.157 1.00 0.00 H new ATOM 0 HA ALA A 53 4.193 -3.902 2.310 1.00 0.00 H new ATOM 0 HB1 ALA A 53 1.914 -3.642 3.162 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.850 -2.140 3.356 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.645 -2.276 2.053 1.00 0.00 H new ATOM 379 N PHE A 54 2.305 -3.807 -0.368 1.00 0.00 N ATOM 380 CA PHE A 54 1.721 -4.629 -1.415 1.00 0.00 C ATOM 381 C PHE A 54 2.805 -5.373 -2.198 1.00 0.00 C ATOM 382 O PHE A 54 2.627 -6.535 -2.559 1.00 0.00 O ATOM 383 CB PHE A 54 0.980 -3.684 -2.364 1.00 0.00 C ATOM 384 CG PHE A 54 0.455 -4.362 -3.632 1.00 0.00 C ATOM 385 CD1 PHE A 54 -0.705 -5.069 -3.595 1.00 0.00 C ATOM 386 CD2 PHE A 54 1.181 -4.251 -4.848 1.00 0.00 C ATOM 387 CE1 PHE A 54 -1.191 -5.698 -4.772 1.00 0.00 C ATOM 388 CE2 PHE A 54 0.716 -4.853 -5.974 1.00 0.00 C ATOM 389 CZ PHE A 54 -0.496 -5.592 -5.936 1.00 0.00 C ATOM 0 H PHE A 54 2.213 -2.802 -0.513 1.00 0.00 H new ATOM 0 HA PHE A 54 1.054 -5.371 -0.977 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.142 -3.234 -1.831 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.650 -2.873 -2.649 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.257 -5.153 -2.671 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.102 -3.688 -4.878 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.113 -6.260 -4.743 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.268 -4.769 -6.898 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.866 -6.070 -6.831 1.00 0.00 H new ATOM 390 N THR A 55 3.903 -4.670 -2.436 1.00 0.00 N ATOM 391 CA THR A 55 5.017 -5.250 -3.170 1.00 0.00 C ATOM 392 C THR A 55 5.599 -6.439 -2.404 1.00 0.00 C ATOM 393 O THR A 55 5.872 -7.485 -2.990 1.00 0.00 O ATOM 394 CB THR A 55 6.036 -4.140 -3.437 1.00 0.00 C ATOM 395 OG1 THR A 55 5.335 -3.217 -4.265 1.00 0.00 O ATOM 396 CG2 THR A 55 7.202 -4.613 -4.307 1.00 0.00 C ATOM 0 H THR A 55 4.046 -3.706 -2.135 1.00 0.00 H new ATOM 0 HA THR A 55 4.693 -5.651 -4.130 1.00 0.00 H new ATOM 0 HB THR A 55 6.421 -3.764 -2.489 1.00 0.00 H new ATOM 0 HG1 THR A 55 4.844 -2.581 -3.703 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.896 -3.787 -4.466 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.720 -5.431 -3.807 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.822 -4.958 -5.269 1.00 0.00 H new ATOM 397 N MET A 56 5.772 -6.237 -1.106 1.00 0.00 N ATOM 398 CA MET A 56 6.316 -7.281 -0.254 1.00 0.00 C ATOM 399 C MET A 56 5.379 -8.487 -0.196 1.00 0.00 C ATOM 400 O MET A 56 5.821 -9.629 -0.321 1.00 0.00 O ATOM 401 CB MET A 56 6.528 -6.730 1.157 1.00 0.00 C ATOM 402 CG MET A 56 7.777 -5.848 1.221 1.00 0.00 C ATOM 403 SD MET A 56 7.908 -5.091 2.833 1.00 0.00 S ATOM 404 CE MET A 56 9.521 -4.340 2.691 1.00 0.00 C ATOM 0 H MET A 56 5.545 -5.367 -0.624 1.00 0.00 H new ATOM 0 HA MET A 56 7.268 -7.606 -0.674 1.00 0.00 H new ATOM 0 HB2 MET A 56 5.655 -6.152 1.460 1.00 0.00 H new ATOM 0 HB3 MET A 56 6.625 -7.555 1.862 1.00 0.00 H new ATOM 0 HG2 MET A 56 8.665 -6.446 1.018 1.00 0.00 H new ATOM 0 HG3 MET A 56 7.728 -5.078 0.451 1.00 0.00 H new ATOM 0 HE1 MET A 56 9.763 -3.821 3.618 1.00 0.00 H new ATOM 0 HE2 MET A 56 10.267 -5.112 2.502 1.00 0.00 H new ATOM 0 HE3 MET A 56 9.519 -3.628 1.866 1.00 0.00 H new ATOM 405 N TYR A 57 4.101 -8.196 -0.005 1.00 0.00 N ATOM 406 CA TYR A 57 3.097 -9.242 0.072 1.00 0.00 C ATOM 407 C TYR A 57 3.009 -10.015 -1.246 1.00 0.00 C ATOM 408 O TYR A 57 2.822 -11.231 -1.246 1.00 0.00 O ATOM 409 CB TYR A 57 1.764 -8.532 0.322 1.00 0.00 C ATOM 410 CG TYR A 57 0.550 -9.462 0.304 1.00 0.00 C ATOM 411 CD1 TYR A 57 0.234 -10.189 1.410 1.00 0.00 C ATOM 412 CD2 TYR A 57 -0.258 -9.568 -0.883 1.00 0.00 C ATOM 413 CE1 TYR A 57 -0.909 -11.064 1.392 1.00 0.00 C ATOM 414 CE2 TYR A 57 -1.338 -10.395 -0.899 1.00 0.00 C ATOM 415 CZ TYR A 57 -1.672 -11.164 0.272 1.00 0.00 C ATOM 416 OH TYR A 57 -2.752 -11.991 0.256 1.00 0.00 O ATOM 0 H TYR A 57 3.738 -7.249 0.099 1.00 0.00 H new ATOM 0 HA TYR A 57 3.345 -9.954 0.859 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.808 -8.028 1.287 1.00 0.00 H new ATOM 0 HB3 TYR A 57 1.628 -7.760 -0.435 1.00 0.00 H new ATOM 0 HD1 TYR A 57 0.840 -10.110 2.300 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.007 -8.991 -1.761 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -1.160 -11.641 2.269 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -1.944 -10.475 -1.789 1.00 0.00 H new ATOM 417 N LEU A 58 3.148 -9.277 -2.338 1.00 0.00 N ATOM 418 CA LEU A 58 3.087 -9.879 -3.660 1.00 0.00 C ATOM 419 C LEU A 58 4.266 -10.837 -3.835 1.00 0.00 C ATOM 420 O LEU A 58 4.098 -11.949 -4.333 1.00 0.00 O ATOM 421 CB LEU A 58 3.009 -8.795 -4.737 1.00 0.00 C ATOM 422 CG LEU A 58 2.853 -9.428 -6.123 1.00 0.00 C ATOM 423 CD1 LEU A 58 1.756 -8.726 -6.924 1.00 0.00 C ATOM 424 CD2 LEU A 58 4.187 -9.449 -6.870 1.00 0.00 C ATOM 0 H LEU A 58 3.303 -8.269 -2.335 1.00 0.00 H new ATOM 0 HA LEU A 58 2.178 -10.471 -3.768 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.166 -8.134 -4.536 1.00 0.00 H new ATOM 0 HB3 LEU A 58 3.909 -8.181 -4.710 1.00 0.00 H new ATOM 0 HG LEU A 58 2.543 -10.465 -5.993 1.00 0.00 H new ATOM 0 HD11 LEU A 58 1.665 -9.194 -7.904 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.808 -8.809 -6.393 1.00 0.00 H new ATOM 0 HD13 LEU A 58 2.012 -7.674 -7.047 1.00 0.00 H new ATOM 0 HD21 LEU A 58 4.048 -9.904 -7.851 1.00 0.00 H new ATOM 0 HD22 LEU A 58 4.552 -8.429 -6.991 1.00 0.00 H new ATOM 0 HD23 LEU A 58 4.913 -10.029 -6.301 1.00 0.00 H new ATOM 425 N SER A 59 5.432 -10.370 -3.415 1.00 0.00 N ATOM 426 CA SER A 59 6.641 -11.172 -3.519 1.00 0.00 C ATOM 427 C SER A 59 6.486 -12.458 -2.706 1.00 0.00 C ATOM 428 O SER A 59 6.907 -13.528 -3.143 1.00 0.00 O ATOM 429 CB SER A 59 7.865 -10.387 -3.045 1.00 0.00 C ATOM 430 OG SER A 59 8.031 -9.169 -3.766 1.00 0.00 O ATOM 0 H SER A 59 5.566 -9.447 -3.002 1.00 0.00 H new ATOM 0 HA SER A 59 6.793 -11.429 -4.567 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.766 -10.168 -1.982 1.00 0.00 H new ATOM 0 HB3 SER A 59 8.757 -11.002 -3.162 1.00 0.00 H new ATOM 0 HG SER A 59 7.316 -8.545 -3.522 1.00 0.00 H new ATOM 431 N MET A 60 5.884 -12.311 -1.535 1.00 0.00 N ATOM 432 CA MET A 60 5.670 -13.449 -0.655 1.00 0.00 C ATOM 433 C MET A 60 4.734 -14.472 -1.301 1.00 0.00 C ATOM 434 O MET A 60 5.022 -15.667 -1.302 1.00 0.00 O ATOM 435 CB MET A 60 5.066 -12.966 0.665 1.00 0.00 C ATOM 436 CG MET A 60 6.127 -12.301 1.544 1.00 0.00 C ATOM 437 SD MET A 60 7.144 -13.544 2.319 1.00 0.00 S ATOM 438 CE MET A 60 8.264 -12.500 3.237 1.00 0.00 C ATOM 0 H MET A 60 5.538 -11.422 -1.175 1.00 0.00 H new ATOM 0 HA MET A 60 6.631 -13.929 -0.471 1.00 0.00 H new ATOM 0 HB2 MET A 60 4.261 -12.259 0.463 1.00 0.00 H new ATOM 0 HB3 MET A 60 4.625 -13.809 1.197 1.00 0.00 H new ATOM 0 HG2 MET A 60 6.746 -11.637 0.941 1.00 0.00 H new ATOM 0 HG3 MET A 60 5.647 -11.686 2.305 1.00 0.00 H new ATOM 0 HE1 MET A 60 8.974 -13.120 3.784 1.00 0.00 H new ATOM 0 HE2 MET A 60 8.805 -11.852 2.547 1.00 0.00 H new ATOM 0 HE3 MET A 60 7.698 -11.889 3.940 1.00 0.00 H new