USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 216 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -148:sc= -0.0278 (180deg=-0.445) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -3.33! C(o=-6.4!,f=-3.3!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 0.612 8.653 -11.761 1.00 0.00 N ATOM 2 CA TRP A 1 0.784 7.869 -13.019 1.00 0.00 C ATOM 3 C TRP A 1 0.769 6.373 -12.713 1.00 0.00 C ATOM 4 O TRP A 1 1.733 5.670 -12.944 1.00 0.00 O ATOM 5 CB TRP A 1 2.144 8.294 -13.567 1.00 0.00 C ATOM 6 CG TRP A 1 2.334 7.731 -14.939 1.00 0.00 C ATOM 7 CD1 TRP A 1 1.554 6.785 -15.509 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.360 8.062 -15.919 1.00 0.00 C ATOM 9 NE1 TRP A 1 2.036 6.514 -16.778 1.00 0.00 N ATOM 10 CE2 TRP A 1 3.148 7.276 -17.076 1.00 0.00 C ATOM 11 CE3 TRP A 1 4.441 8.960 -15.915 1.00 0.00 C ATOM 12 CZ2 TRP A 1 3.981 7.377 -18.191 1.00 0.00 C ATOM 13 CZ3 TRP A 1 5.282 9.065 -17.036 1.00 0.00 C ATOM 14 CH2 TRP A 1 5.053 8.275 -18.171 1.00 0.00 C ATOM 0 H1 TRP A 1 0.624 9.669 -11.981 1.00 0.00 H new ATOM 0 H2 TRP A 1 -0.296 8.405 -11.319 1.00 0.00 H new ATOM 0 H3 TRP A 1 1.388 8.432 -11.105 1.00 0.00 H new ATOM 0 HA TRP A 1 -0.017 8.053 -13.735 1.00 0.00 H new ATOM 0 HB2 TRP A 1 2.211 9.382 -13.598 1.00 0.00 H new ATOM 0 HB3 TRP A 1 2.938 7.944 -12.907 1.00 0.00 H new ATOM 0 HD1 TRP A 1 0.696 6.317 -15.050 1.00 0.00 H new ATOM 0 HE1 TRP A 1 1.620 5.834 -17.415 1.00 0.00 H new ATOM 0 HE3 TRP A 1 4.627 9.573 -15.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 3.799 6.766 -19.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 6.110 9.759 -17.023 1.00 0.00 H new ATOM 0 HH2 TRP A 1 5.704 8.360 -19.029 1.00 0.00 H new ATOM 27 N LEU A 2 -0.322 5.884 -12.198 1.00 0.00 N ATOM 28 CA LEU A 2 -0.416 4.429 -11.873 1.00 0.00 C ATOM 29 C LEU A 2 -1.679 4.147 -11.060 1.00 0.00 C ATOM 30 O LEU A 2 -2.469 3.287 -11.395 1.00 0.00 O ATOM 31 CB LEU A 2 0.829 4.118 -11.038 1.00 0.00 C ATOM 32 CG LEU A 2 1.600 2.968 -11.686 1.00 0.00 C ATOM 33 CD1 LEU A 2 3.062 3.018 -11.239 1.00 0.00 C ATOM 34 CD2 LEU A 2 0.980 1.637 -11.256 1.00 0.00 C ATOM 0 H LEU A 2 -1.158 6.429 -11.986 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.468 3.816 -12.772 1.00 0.00 H new ATOM 0 HB2 LEU A 2 1.463 5.002 -10.968 1.00 0.00 H new ATOM 0 HB3 LEU A 2 0.541 3.850 -10.021 1.00 0.00 H new ATOM 0 HG LEU A 2 1.550 3.060 -12.771 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.612 2.198 -11.701 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.503 3.967 -11.543 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.114 2.924 -10.154 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.528 0.815 -11.717 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.032 1.545 -10.171 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -0.062 1.602 -11.574 1.00 0.00 H new ATOM 46 N GLY A 3 -1.871 4.864 -9.992 1.00 0.00 N ATOM 47 CA GLY A 3 -3.079 4.641 -9.148 1.00 0.00 C ATOM 48 C GLY A 3 -2.844 3.440 -8.230 1.00 0.00 C ATOM 49 O GLY A 3 -3.480 2.412 -8.360 1.00 0.00 O ATOM 0 H GLY A 3 -1.243 5.598 -9.664 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -3.290 5.530 -8.554 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.950 4.465 -9.780 1.00 0.00 H new ATOM 53 N CYS A 4 -1.933 3.560 -7.304 1.00 0.00 N ATOM 54 CA CYS A 4 -1.653 2.425 -6.377 1.00 0.00 C ATOM 55 C CYS A 4 -1.039 2.951 -5.075 1.00 0.00 C ATOM 56 O CYS A 4 -0.710 4.116 -4.962 1.00 0.00 O ATOM 57 CB CYS A 4 -0.654 1.543 -7.124 1.00 0.00 C ATOM 58 SG CYS A 4 0.951 2.375 -7.208 1.00 0.00 S ATOM 0 H CYS A 4 -1.369 4.396 -7.148 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.555 1.877 -6.106 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.551 0.584 -6.617 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.019 1.334 -8.130 1.00 0.00 H new ATOM 63 N ALA A 5 -0.880 2.106 -4.093 1.00 0.00 N ATOM 64 CA ALA A 5 -0.283 2.567 -2.806 1.00 0.00 C ATOM 65 C ALA A 5 1.245 2.568 -2.906 1.00 0.00 C ATOM 66 O ALA A 5 1.851 1.595 -3.310 1.00 0.00 O ATOM 67 CB ALA A 5 -0.756 1.553 -1.763 1.00 0.00 C ATOM 0 H ALA A 5 -1.137 1.119 -4.125 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.585 3.582 -2.549 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.357 1.824 -0.785 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.845 1.553 -1.723 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.403 0.559 -2.036 1.00 0.00 H new ATOM 73 N ARG A 6 1.872 3.655 -2.547 1.00 0.00 N ATOM 74 CA ARG A 6 3.360 3.721 -2.627 1.00 0.00 C ATOM 75 C ARG A 6 3.988 3.122 -1.365 1.00 0.00 C ATOM 76 O ARG A 6 3.355 2.391 -0.630 1.00 0.00 O ATOM 77 CB ARG A 6 3.680 5.214 -2.734 1.00 0.00 C ATOM 78 CG ARG A 6 3.380 5.702 -4.152 1.00 0.00 C ATOM 79 CD ARG A 6 2.771 7.106 -4.093 1.00 0.00 C ATOM 80 NE ARG A 6 1.299 6.886 -4.119 1.00 0.00 N ATOM 81 CZ ARG A 6 0.490 7.900 -4.269 1.00 0.00 C ATOM 82 NH1 ARG A 6 0.146 8.620 -3.236 1.00 0.00 N ATOM 83 NH2 ARG A 6 0.026 8.194 -5.452 1.00 0.00 N ATOM 0 H ARG A 6 1.418 4.501 -2.202 1.00 0.00 H new ATOM 0 HA ARG A 6 3.756 3.156 -3.471 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.087 5.776 -2.012 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.728 5.390 -2.492 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.295 5.716 -4.744 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.691 5.016 -4.646 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.076 7.631 -3.188 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.095 7.713 -4.938 1.00 0.00 H new ATOM 0 HE ARG A 6 0.922 5.943 -4.020 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.509 8.391 -2.311 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.486 9.412 -3.354 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.295 7.632 -6.260 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.606 8.986 -5.570 1.00 0.00 H new ATOM 97 N VAL A 7 5.229 3.433 -1.108 1.00 0.00 N ATOM 98 CA VAL A 7 5.902 2.893 0.105 1.00 0.00 C ATOM 99 C VAL A 7 5.694 3.857 1.274 1.00 0.00 C ATOM 100 O VAL A 7 6.626 4.444 1.788 1.00 0.00 O ATOM 101 CB VAL A 7 7.383 2.797 -0.270 1.00 0.00 C ATOM 102 CG1 VAL A 7 7.978 4.203 -0.382 1.00 0.00 C ATOM 103 CG2 VAL A 7 8.131 2.012 0.809 1.00 0.00 C ATOM 0 H VAL A 7 5.807 4.040 -1.689 1.00 0.00 H new ATOM 0 HA VAL A 7 5.507 1.925 0.413 1.00 0.00 H new ATOM 0 HB VAL A 7 7.481 2.286 -1.228 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.032 4.132 -0.649 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.446 4.763 -1.151 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.880 4.717 0.574 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.186 1.943 0.543 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.031 2.523 1.766 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.710 1.010 0.887 1.00 0.00 H new ATOM 113 N LYS A 8 4.473 4.017 1.693 1.00 0.00 N ATOM 114 CA LYS A 8 4.179 4.931 2.822 1.00 0.00 C ATOM 115 C LYS A 8 2.665 5.060 3.044 1.00 0.00 C ATOM 116 O LYS A 8 2.219 5.419 4.116 1.00 0.00 O ATOM 117 CB LYS A 8 4.788 6.275 2.420 1.00 0.00 C ATOM 118 CG LYS A 8 5.757 6.746 3.505 1.00 0.00 C ATOM 119 CD LYS A 8 5.988 8.252 3.366 1.00 0.00 C ATOM 120 CE LYS A 8 5.009 9.006 4.267 1.00 0.00 C ATOM 121 NZ LYS A 8 4.325 9.975 3.366 1.00 0.00 N ATOM 0 H LYS A 8 3.659 3.548 1.296 1.00 0.00 H new ATOM 0 HA LYS A 8 4.594 4.562 3.760 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.311 6.178 1.469 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.000 7.014 2.277 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.353 6.519 4.492 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.704 6.213 3.418 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.014 8.500 3.639 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.852 8.557 2.328 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.295 8.326 4.730 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.531 9.519 5.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.636 10.531 3.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.029 10.614 2.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.831 9.458 2.611 1.00 0.00 H new ATOM 135 N GLU A 9 1.869 4.769 2.048 1.00 0.00 N ATOM 136 CA GLU A 9 0.392 4.877 2.219 1.00 0.00 C ATOM 137 C GLU A 9 -0.139 3.659 2.960 1.00 0.00 C ATOM 138 O GLU A 9 0.257 2.536 2.717 1.00 0.00 O ATOM 139 CB GLU A 9 -0.176 4.936 0.801 1.00 0.00 C ATOM 140 CG GLU A 9 -0.584 6.374 0.473 1.00 0.00 C ATOM 141 CD GLU A 9 -2.075 6.416 0.136 1.00 0.00 C ATOM 142 OE1 GLU A 9 -2.477 5.713 -0.776 1.00 0.00 O ATOM 143 OE2 GLU A 9 -2.790 7.151 0.797 1.00 0.00 O ATOM 0 H GLU A 9 2.178 4.462 1.126 1.00 0.00 H new ATOM 0 HA GLU A 9 0.108 5.753 2.802 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.568 4.586 0.085 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.038 4.274 0.715 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.373 7.026 1.321 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.001 6.746 -0.368 1.00 0.00 H new ATOM 150 N ALA A 10 -1.028 3.891 3.872 1.00 0.00 N ATOM 151 CA ALA A 10 -1.604 2.781 4.666 1.00 0.00 C ATOM 152 C ALA A 10 -2.387 1.817 3.769 1.00 0.00 C ATOM 153 O ALA A 10 -3.406 2.164 3.207 1.00 0.00 O ATOM 154 CB ALA A 10 -2.532 3.493 5.640 1.00 0.00 C ATOM 0 H ALA A 10 -1.387 4.817 4.106 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.848 2.174 5.164 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.017 2.759 6.284 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.955 4.187 6.251 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.290 4.044 5.083 1.00 0.00 H new ATOM 160 N CYS A 11 -1.920 0.602 3.642 1.00 0.00 N ATOM 161 CA CYS A 11 -2.642 -0.391 2.792 1.00 0.00 C ATOM 162 C CYS A 11 -3.224 -1.501 3.672 1.00 0.00 C ATOM 163 O CYS A 11 -3.132 -1.459 4.883 1.00 0.00 O ATOM 164 CB CYS A 11 -1.591 -0.960 1.829 1.00 0.00 C ATOM 165 SG CYS A 11 -0.122 -1.487 2.751 1.00 0.00 S ATOM 0 H CYS A 11 -1.071 0.255 4.089 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.471 0.062 2.249 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.008 -1.805 1.281 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.316 -0.206 1.092 1.00 0.00 H new ATOM 170 N GLY A 12 -3.826 -2.492 3.075 1.00 0.00 N ATOM 171 CA GLY A 12 -4.414 -3.599 3.881 1.00 0.00 C ATOM 172 C GLY A 12 -5.442 -4.354 3.039 1.00 0.00 C ATOM 173 O GLY A 12 -5.623 -4.067 1.872 1.00 0.00 O ATOM 0 H GLY A 12 -3.936 -2.583 2.065 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.629 -4.279 4.211 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.887 -3.198 4.778 1.00 0.00 H new ATOM 177 N PRO A 13 -6.084 -5.303 3.665 1.00 0.00 N ATOM 178 CA PRO A 13 -7.110 -6.117 2.970 1.00 0.00 C ATOM 179 C PRO A 13 -8.384 -5.296 2.745 1.00 0.00 C ATOM 180 O PRO A 13 -9.306 -5.733 2.086 1.00 0.00 O ATOM 181 CB PRO A 13 -7.371 -7.266 3.939 1.00 0.00 C ATOM 182 CG PRO A 13 -6.994 -6.734 5.285 1.00 0.00 C ATOM 183 CD PRO A 13 -5.918 -5.701 5.067 1.00 0.00 C ATOM 0 HA PRO A 13 -6.790 -6.458 1.985 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -8.417 -7.572 3.915 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.776 -8.142 3.681 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.858 -6.292 5.780 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.633 -7.536 5.929 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.038 -4.852 5.740 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.926 -6.114 5.250 1.00 0.00 H new ATOM 191 N TRP A 14 -8.444 -4.112 3.292 1.00 0.00 N ATOM 192 CA TRP A 14 -9.661 -3.270 3.109 1.00 0.00 C ATOM 193 C TRP A 14 -9.286 -1.785 3.083 1.00 0.00 C ATOM 194 O TRP A 14 -10.131 -0.921 3.200 1.00 0.00 O ATOM 195 CB TRP A 14 -10.540 -3.578 4.323 1.00 0.00 C ATOM 196 CG TRP A 14 -11.770 -4.303 3.880 1.00 0.00 C ATOM 197 CD1 TRP A 14 -12.245 -5.441 4.437 1.00 0.00 C ATOM 198 CD2 TRP A 14 -12.689 -3.963 2.801 1.00 0.00 C ATOM 199 NE1 TRP A 14 -13.397 -5.820 3.770 1.00 0.00 N ATOM 200 CE2 TRP A 14 -13.711 -4.940 2.753 1.00 0.00 C ATOM 201 CE3 TRP A 14 -12.735 -2.910 1.869 1.00 0.00 C ATOM 202 CZ2 TRP A 14 -14.741 -4.876 1.814 1.00 0.00 C ATOM 203 CZ3 TRP A 14 -13.771 -2.843 0.923 1.00 0.00 C ATOM 204 CH2 TRP A 14 -14.771 -3.824 0.896 1.00 0.00 C ATOM 0 H TRP A 14 -7.705 -3.692 3.856 1.00 0.00 H new ATOM 0 HA TRP A 14 -10.170 -3.483 2.169 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -9.987 -4.184 5.041 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -10.814 -2.653 4.831 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -11.798 -5.968 5.267 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -13.947 -6.648 4.001 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -11.969 -2.149 1.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -15.510 -5.635 1.797 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -13.797 -2.030 0.212 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -15.565 -3.767 0.166 1.00 0.00 H new ATOM 215 N GLU A 15 -8.025 -1.480 2.930 1.00 0.00 N ATOM 216 CA GLU A 15 -7.607 -0.050 2.898 1.00 0.00 C ATOM 217 C GLU A 15 -7.304 0.384 1.461 1.00 0.00 C ATOM 218 O GLU A 15 -8.036 1.151 0.868 1.00 0.00 O ATOM 219 CB GLU A 15 -6.347 0.014 3.763 1.00 0.00 C ATOM 220 CG GLU A 15 -6.231 1.406 4.386 1.00 0.00 C ATOM 221 CD GLU A 15 -7.211 1.525 5.554 1.00 0.00 C ATOM 222 OE1 GLU A 15 -8.381 1.242 5.352 1.00 0.00 O ATOM 223 OE2 GLU A 15 -6.777 1.898 6.632 1.00 0.00 O ATOM 0 H GLU A 15 -7.269 -2.157 2.826 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.386 0.617 3.267 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.390 -0.744 4.545 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.466 -0.201 3.158 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.212 1.577 4.733 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.445 2.170 3.638 1.00 0.00 H new ATOM 230 N TRP A 16 -6.233 -0.101 0.898 1.00 0.00 N ATOM 231 CA TRP A 16 -5.886 0.281 -0.502 1.00 0.00 C ATOM 232 C TRP A 16 -4.976 -0.779 -1.125 1.00 0.00 C ATOM 233 O TRP A 16 -4.336 -1.539 -0.426 1.00 0.00 O ATOM 234 CB TRP A 16 -5.140 1.611 -0.386 1.00 0.00 C ATOM 235 CG TRP A 16 -6.091 2.689 0.021 1.00 0.00 C ATOM 236 CD1 TRP A 16 -6.091 3.304 1.224 1.00 0.00 C ATOM 237 CD2 TRP A 16 -7.172 3.291 -0.749 1.00 0.00 C ATOM 238 NE1 TRP A 16 -7.105 4.245 1.246 1.00 0.00 N ATOM 239 CE2 TRP A 16 -7.800 4.274 0.053 1.00 0.00 C ATOM 240 CE3 TRP A 16 -7.665 3.081 -2.049 1.00 0.00 C ATOM 241 CZ2 TRP A 16 -8.878 5.024 -0.421 1.00 0.00 C ATOM 242 CZ3 TRP A 16 -8.750 3.834 -2.529 1.00 0.00 C ATOM 243 CH2 TRP A 16 -9.355 4.804 -1.715 1.00 0.00 C ATOM 0 H TRP A 16 -5.582 -0.746 1.346 1.00 0.00 H new ATOM 0 HA TRP A 16 -6.771 0.364 -1.133 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.337 1.526 0.346 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -4.676 1.863 -1.340 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -5.410 3.095 2.036 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -7.314 4.844 2.045 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -7.207 2.336 -2.683 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -9.340 5.770 0.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -9.120 3.665 -3.529 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -10.189 5.380 -2.089 1.00 0.00 H new ATOM 254 N PRO A 17 -4.947 -0.785 -2.430 1.00 0.00 N ATOM 255 CA PRO A 17 -4.101 -1.754 -3.166 1.00 0.00 C ATOM 256 C PRO A 17 -2.626 -1.363 -3.049 1.00 0.00 C ATOM 257 O PRO A 17 -2.240 -0.620 -2.169 1.00 0.00 O ATOM 258 CB PRO A 17 -4.583 -1.625 -4.608 1.00 0.00 C ATOM 259 CG PRO A 17 -5.164 -0.250 -4.700 1.00 0.00 C ATOM 260 CD PRO A 17 -5.691 0.099 -3.332 1.00 0.00 C ATOM 0 HA PRO A 17 -4.180 -2.772 -2.785 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.761 -1.754 -5.312 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.328 -2.385 -4.845 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.407 0.468 -5.016 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.963 -0.218 -5.441 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.519 1.149 -3.094 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.765 -0.072 -3.262 1.00 0.00 H new ATOM 268 N CYS A 18 -1.802 -1.855 -3.930 1.00 0.00 N ATOM 269 CA CYS A 18 -0.353 -1.511 -3.872 1.00 0.00 C ATOM 270 C CYS A 18 0.323 -1.840 -5.206 1.00 0.00 C ATOM 271 O CYS A 18 0.143 -2.909 -5.757 1.00 0.00 O ATOM 272 CB CYS A 18 0.212 -2.386 -2.754 1.00 0.00 C ATOM 273 SG CYS A 18 1.633 -1.559 -1.999 1.00 0.00 S ATOM 0 H CYS A 18 -2.069 -2.482 -4.689 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.185 -0.450 -3.686 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.555 -2.574 -2.002 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.512 -3.355 -3.153 1.00 0.00 H new ATOM 278 N CYS A 19 1.102 -0.932 -5.730 1.00 0.00 N ATOM 279 CA CYS A 19 1.786 -1.201 -7.028 1.00 0.00 C ATOM 280 C CYS A 19 2.534 -2.536 -6.966 1.00 0.00 C ATOM 281 O CYS A 19 2.432 -3.271 -6.004 1.00 0.00 O ATOM 282 CB CYS A 19 2.770 -0.044 -7.211 1.00 0.00 C ATOM 283 SG CYS A 19 2.076 1.164 -8.367 1.00 0.00 S ATOM 0 H CYS A 19 1.294 -0.019 -5.317 1.00 0.00 H new ATOM 0 HA CYS A 19 1.081 -1.269 -7.857 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.972 0.431 -6.251 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.722 -0.418 -7.588 1.00 0.00 H new ATOM 288 N SER A 20 3.288 -2.855 -7.983 1.00 0.00 N ATOM 289 CA SER A 20 4.042 -4.140 -7.976 1.00 0.00 C ATOM 290 C SER A 20 5.393 -3.953 -7.282 1.00 0.00 C ATOM 291 O SER A 20 5.962 -2.879 -7.289 1.00 0.00 O ATOM 292 CB SER A 20 4.241 -4.495 -9.447 1.00 0.00 C ATOM 293 OG SER A 20 5.345 -3.763 -9.960 1.00 0.00 O ATOM 0 H SER A 20 3.414 -2.282 -8.817 1.00 0.00 H new ATOM 0 HA SER A 20 3.512 -4.926 -7.438 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.418 -5.565 -9.554 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.340 -4.262 -10.015 1.00 0.00 H new ATOM 0 HG SER A 20 5.477 -3.989 -10.904 1.00 0.00 H new ATOM 299 N GLY A 21 5.912 -4.989 -6.685 1.00 0.00 N ATOM 300 CA GLY A 21 7.226 -4.867 -5.993 1.00 0.00 C ATOM 301 C GLY A 21 7.004 -4.379 -4.561 1.00 0.00 C ATOM 302 O GLY A 21 7.930 -3.996 -3.875 1.00 0.00 O ATOM 0 H GLY A 21 5.484 -5.914 -6.646 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.736 -5.830 -5.985 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.869 -4.170 -6.531 1.00 0.00 H new ATOM 306 N LEU A 22 5.782 -4.389 -4.103 1.00 0.00 N ATOM 307 CA LEU A 22 5.502 -3.926 -2.715 1.00 0.00 C ATOM 308 C LEU A 22 4.612 -4.940 -1.993 1.00 0.00 C ATOM 309 O LEU A 22 4.041 -5.822 -2.601 1.00 0.00 O ATOM 310 CB LEU A 22 4.773 -2.593 -2.879 1.00 0.00 C ATOM 311 CG LEU A 22 5.795 -1.478 -3.101 1.00 0.00 C ATOM 312 CD1 LEU A 22 5.285 -0.528 -4.184 1.00 0.00 C ATOM 313 CD2 LEU A 22 5.993 -0.705 -1.795 1.00 0.00 C ATOM 0 H LEU A 22 4.965 -4.698 -4.630 1.00 0.00 H new ATOM 0 HA LEU A 22 6.411 -3.820 -2.123 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.085 -2.644 -3.723 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.175 -2.382 -1.993 1.00 0.00 H new ATOM 0 HG LEU A 22 6.745 -1.910 -3.416 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.013 0.267 -4.343 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.141 -1.079 -5.113 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.336 -0.094 -3.869 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.721 0.091 -1.950 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.043 -0.272 -1.481 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.355 -1.383 -1.022 1.00 0.00 H new ATOM 325 N LYS A 23 4.491 -4.822 -0.701 1.00 0.00 N ATOM 326 CA LYS A 23 3.639 -5.783 0.053 1.00 0.00 C ATOM 327 C LYS A 23 3.241 -5.194 1.407 1.00 0.00 C ATOM 328 O LYS A 23 4.076 -4.921 2.246 1.00 0.00 O ATOM 329 CB LYS A 23 4.515 -7.021 0.243 1.00 0.00 C ATOM 330 CG LYS A 23 3.794 -8.022 1.147 1.00 0.00 C ATOM 331 CD LYS A 23 3.755 -9.391 0.465 1.00 0.00 C ATOM 332 CE LYS A 23 2.301 -9.802 0.221 1.00 0.00 C ATOM 333 NZ LYS A 23 1.732 -10.035 1.579 1.00 0.00 N ATOM 0 H LYS A 23 4.944 -4.104 -0.135 1.00 0.00 H new ATOM 0 HA LYS A 23 2.713 -6.014 -0.474 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.732 -7.478 -0.723 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.471 -6.739 0.684 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.306 -8.096 2.106 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.781 -7.678 1.353 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.296 -9.353 -0.480 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.254 -10.133 1.088 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.754 -9.021 -0.307 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.243 -10.702 -0.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.012 -10.784 1.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.491 -10.326 2.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.296 -9.158 1.928 1.00 0.00 H new ATOM 347 N CYS A 24 1.970 -5.002 1.627 1.00 0.00 N ATOM 348 CA CYS A 24 1.515 -4.434 2.928 1.00 0.00 C ATOM 349 C CYS A 24 2.051 -5.284 4.083 1.00 0.00 C ATOM 350 O CYS A 24 1.689 -6.434 4.238 1.00 0.00 O ATOM 351 CB CYS A 24 -0.012 -4.506 2.875 1.00 0.00 C ATOM 352 SG CYS A 24 -0.722 -3.113 3.787 1.00 0.00 S ATOM 0 H CYS A 24 1.226 -5.214 0.962 1.00 0.00 H new ATOM 0 HA CYS A 24 1.870 -3.416 3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.351 -4.485 1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.356 -5.447 3.304 1.00 0.00 H new ATOM 357 N ASP A 25 2.912 -4.731 4.895 1.00 0.00 N ATOM 358 CA ASP A 25 3.464 -5.521 6.035 1.00 0.00 C ATOM 359 C ASP A 25 2.447 -5.579 7.177 1.00 0.00 C ATOM 360 O ASP A 25 2.626 -6.290 8.146 1.00 0.00 O ATOM 361 CB ASP A 25 4.716 -4.763 6.475 1.00 0.00 C ATOM 362 CG ASP A 25 4.306 -3.486 7.215 1.00 0.00 C ATOM 363 OD1 ASP A 25 3.414 -2.806 6.734 1.00 0.00 O ATOM 364 OD2 ASP A 25 4.894 -3.209 8.247 1.00 0.00 O ATOM 0 H ASP A 25 3.255 -3.773 4.820 1.00 0.00 H new ATOM 0 HA ASP A 25 3.688 -6.550 5.753 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.326 -5.392 7.124 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.327 -4.513 5.607 1.00 0.00 H new ATOM 369 N GLY A 26 1.378 -4.837 7.070 1.00 0.00 N ATOM 370 CA GLY A 26 0.351 -4.852 8.148 1.00 0.00 C ATOM 371 C GLY A 26 -0.211 -3.443 8.344 1.00 0.00 C ATOM 372 O GLY A 26 -1.227 -3.256 8.983 1.00 0.00 O ATOM 0 H GLY A 26 1.173 -4.222 6.283 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.452 -5.542 7.889 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.791 -5.211 9.078 1.00 0.00 H new ATOM 376 N SER A 27 0.438 -2.448 7.802 1.00 0.00 N ATOM 377 CA SER A 27 -0.072 -1.057 7.969 1.00 0.00 C ATOM 378 C SER A 27 0.280 -0.195 6.754 1.00 0.00 C ATOM 379 O SER A 27 -0.577 0.407 6.141 1.00 0.00 O ATOM 380 CB SER A 27 0.624 -0.528 9.222 1.00 0.00 C ATOM 381 OG SER A 27 -0.348 0.038 10.095 1.00 0.00 O ATOM 0 H SER A 27 1.294 -2.537 7.254 1.00 0.00 H new ATOM 0 HA SER A 27 -1.158 -1.032 8.059 1.00 0.00 H new ATOM 0 HB2 SER A 27 1.156 -1.336 9.725 1.00 0.00 H new ATOM 0 HB3 SER A 27 1.367 0.222 8.950 1.00 0.00 H new ATOM 0 HG SER A 27 0.094 0.377 10.901 1.00 0.00 H new ATOM 387 N GLU A 28 1.534 -0.125 6.408 1.00 0.00 N ATOM 388 CA GLU A 28 1.939 0.708 5.236 1.00 0.00 C ATOM 389 C GLU A 28 2.583 -0.160 4.151 1.00 0.00 C ATOM 390 O GLU A 28 3.394 -1.018 4.431 1.00 0.00 O ATOM 391 CB GLU A 28 2.955 1.705 5.794 1.00 0.00 C ATOM 392 CG GLU A 28 2.221 2.945 6.309 1.00 0.00 C ATOM 393 CD GLU A 28 2.636 3.222 7.755 1.00 0.00 C ATOM 394 OE1 GLU A 28 2.339 2.397 8.603 1.00 0.00 O ATOM 395 OE2 GLU A 28 3.240 4.256 7.989 1.00 0.00 O ATOM 0 H GLU A 28 2.297 -0.607 6.883 1.00 0.00 H new ATOM 0 HA GLU A 28 1.085 1.203 4.773 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.526 1.246 6.601 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.668 1.987 5.019 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.455 3.805 5.682 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.143 2.792 6.252 1.00 0.00 H new ATOM 402 N CYS A 29 2.232 0.063 2.913 1.00 0.00 N ATOM 403 CA CYS A 29 2.829 -0.746 1.811 1.00 0.00 C ATOM 404 C CYS A 29 4.356 -0.717 1.905 1.00 0.00 C ATOM 405 O CYS A 29 4.974 0.315 1.738 1.00 0.00 O ATOM 406 CB CYS A 29 2.361 -0.068 0.524 1.00 0.00 C ATOM 407 SG CYS A 29 0.969 -0.990 -0.177 1.00 0.00 S ATOM 0 H CYS A 29 1.558 0.770 2.617 1.00 0.00 H new ATOM 0 HA CYS A 29 2.526 -1.792 1.855 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.062 0.960 0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.180 -0.024 -0.194 1.00 0.00 H new ATOM 412 N HIS A 30 4.970 -1.837 2.170 1.00 0.00 N ATOM 413 CA HIS A 30 6.456 -1.856 2.270 1.00 0.00 C ATOM 414 C HIS A 30 7.077 -2.161 0.903 1.00 0.00 C ATOM 415 O HIS A 30 6.390 -2.545 -0.021 1.00 0.00 O ATOM 416 CB HIS A 30 6.782 -2.968 3.268 1.00 0.00 C ATOM 417 CG HIS A 30 6.915 -2.375 4.644 1.00 0.00 C ATOM 418 ND1 HIS A 30 5.978 -1.971 5.562 1.00 0.00 N flip ATOM 419 CD2 HIS A 30 8.147 -2.121 5.225 1.00 0.00 C flip ATOM 420 CE1 HIS A 30 6.615 -1.471 6.694 1.00 0.00 C flip ATOM 421 NE2 HIS A 30 7.920 -1.583 6.438 1.00 0.00 N flip ATOM 0 H HIS A 30 4.510 -2.735 2.321 1.00 0.00 H new ATOM 0 HA HIS A 30 6.855 -0.894 2.593 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.996 -3.723 3.259 1.00 0.00 H new ATOM 0 HB3 HIS A 30 7.708 -3.468 2.984 1.00 0.00 H new ATOM 0 HD1 HIS A 30 4.968 -2.028 5.434 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.113 -2.319 4.785 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.153 -1.077 7.587 1.00 0.00 H new ATOM 429 N PRO A 31 8.370 -1.985 0.828 1.00 0.00 N ATOM 430 CA PRO A 31 9.108 -2.247 -0.433 1.00 0.00 C ATOM 431 C PRO A 31 9.309 -3.754 -0.642 1.00 0.00 C ATOM 432 O PRO A 31 10.033 -4.174 -1.523 1.00 0.00 O ATOM 433 CB PRO A 31 10.449 -1.554 -0.211 1.00 0.00 C ATOM 434 CG PRO A 31 10.627 -1.506 1.275 1.00 0.00 C ATOM 435 CD PRO A 31 9.255 -1.521 1.900 1.00 0.00 C ATOM 0 HA PRO A 31 8.581 -1.886 -1.316 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.260 -2.105 -0.687 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.450 -0.552 -0.640 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.213 -2.359 1.618 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.171 -0.607 1.567 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.218 -2.188 2.762 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.968 -0.530 2.251 1.00 0.00 H new ATOM 443 N GLN A 32 8.680 -4.568 0.160 1.00 0.00 N ATOM 444 CA GLN A 32 8.839 -6.043 0.005 1.00 0.00 C ATOM 445 C GLN A 32 7.867 -6.778 0.932 1.00 0.00 C ATOM 446 O GLN A 32 7.681 -6.320 2.047 1.00 0.00 O ATOM 447 CB GLN A 32 10.285 -6.331 0.413 1.00 0.00 C ATOM 448 CG GLN A 32 10.585 -5.652 1.750 1.00 0.00 C ATOM 449 CD GLN A 32 11.360 -6.615 2.651 1.00 0.00 C ATOM 450 OE1 GLN A 32 12.569 -6.706 2.564 1.00 0.00 O ATOM 451 NE2 GLN A 32 10.711 -7.344 3.519 1.00 0.00 N ATOM 452 OXT GLN A 32 7.324 -7.787 0.510 1.00 0.00 O ATOM 0 H GLN A 32 8.062 -4.276 0.917 1.00 0.00 H new ATOM 0 HA GLN A 32 8.627 -6.377 -1.011 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.443 -7.406 0.496 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.969 -5.967 -0.353 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.166 -4.744 1.586 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.655 -5.353 2.234 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.696 -7.268 3.592 1.00 0.00 H new ATOM 0 HE22 GLN A 32 11.219 -7.990 4.124 1.00 0.00 H new TER 461 GLN A 32