USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 342 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 25 TYR OH : rot -85:sc= 1.09 USER MOD Set 1.2: A 35 GLN : amide:sc= -3.68! C(o=-2.6!,f=-10!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.295 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -38:sc= 0.115 USER MOD Single : A 24 THR OG1 : rot -149:sc= 0.608 USER MOD Single : A 26 SER OG : rot 100:sc= 0.679 USER MOD Single : A 27 ASN : amide:sc= -0.247! C(o=-0.25!,f=-14!) USER MOD Single : A 30 ASN : amide:sc= -3.35! C(o=-3.4!,f=-11!) USER MOD Single : A 32 SER OG : rot -64:sc= 0.247 USER MOD Single : A 34 GLN : amide:sc= -5.49! C(o=-5.5!,f=-11!) USER MOD Single : A 37 GLN : amide:sc= -2.03! K(o=-2!,f=-0.11) USER MOD Single : A 41 ASN : amide:sc= -0.197 X(o=-0.2,f=-0.067) USER MOD Single : A 43 THR OG1 : rot 180:sc=0.000695 USER MOD Single : A 46 HIS : no HE2:sc= 0.753 K(o=1,f=-3.6!) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.711 -7.803 -1.792 1.00 0.00 N ATOM 2 CA ALA A 1 -11.575 -8.371 -2.556 1.00 0.00 C ATOM 3 C ALA A 1 -10.769 -9.312 -1.681 1.00 0.00 C ATOM 4 O ALA A 1 -10.420 -8.970 -0.553 1.00 0.00 O ATOM 5 CB ALA A 1 -10.676 -7.266 -3.103 1.00 0.00 C ATOM 0 H1 ALA A 1 -13.254 -7.161 -2.404 1.00 0.00 H new ATOM 0 H2 ALA A 1 -13.328 -8.573 -1.464 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.349 -7.276 -0.972 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.982 -8.930 -3.399 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.851 -7.710 -3.659 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.254 -6.621 -3.765 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -10.280 -6.676 -2.276 1.00 0.00 H new ATOM 13 N GLU A 2 -10.496 -10.504 -2.190 1.00 0.00 N ATOM 14 CA GLU A 2 -9.659 -11.457 -1.479 1.00 0.00 C ATOM 15 C GLU A 2 -8.371 -11.699 -2.247 1.00 0.00 C ATOM 16 O GLU A 2 -7.312 -11.909 -1.657 1.00 0.00 O ATOM 17 CB GLU A 2 -10.403 -12.770 -1.254 1.00 0.00 C ATOM 18 CG GLU A 2 -11.554 -12.635 -0.275 1.00 0.00 C ATOM 19 CD GLU A 2 -12.324 -13.920 -0.083 1.00 0.00 C ATOM 20 OE1 GLU A 2 -13.468 -14.001 -0.576 1.00 0.00 O ATOM 21 OE2 GLU A 2 -11.804 -14.841 0.577 1.00 0.00 O ATOM 0 H GLU A 2 -10.842 -10.834 -3.091 1.00 0.00 H new ATOM 0 HA GLU A 2 -9.411 -11.038 -0.504 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -10.785 -13.134 -2.208 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -9.704 -13.520 -0.884 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -11.166 -12.304 0.688 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -12.234 -11.860 -0.628 1.00 0.00 H new ATOM 29 N ASP A 3 -8.466 -11.667 -3.566 1.00 0.00 N ATOM 30 CA ASP A 3 -7.286 -11.782 -4.405 1.00 0.00 C ATOM 31 C ASP A 3 -7.146 -10.554 -5.284 1.00 0.00 C ATOM 32 O ASP A 3 -7.956 -10.312 -6.178 1.00 0.00 O ATOM 33 CB ASP A 3 -7.363 -13.037 -5.283 1.00 0.00 C ATOM 34 CG ASP A 3 -6.186 -13.154 -6.239 1.00 0.00 C ATOM 35 OD1 ASP A 3 -5.195 -13.824 -5.885 1.00 0.00 O ATOM 36 OD2 ASP A 3 -6.252 -12.585 -7.351 1.00 0.00 O ATOM 0 H ASP A 3 -9.343 -11.563 -4.076 1.00 0.00 H new ATOM 0 HA ASP A 3 -6.415 -11.862 -3.755 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -7.398 -13.920 -4.646 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.291 -13.020 -5.855 1.00 0.00 H new ATOM 42 N CYS A 4 -6.123 -9.776 -5.005 1.00 0.00 N ATOM 43 CA CYS A 4 -5.750 -8.662 -5.847 1.00 0.00 C ATOM 44 C CYS A 4 -4.267 -8.395 -5.663 1.00 0.00 C ATOM 45 O CYS A 4 -3.739 -8.545 -4.560 1.00 0.00 O ATOM 46 CB CYS A 4 -6.573 -7.418 -5.513 1.00 0.00 C ATOM 47 SG CYS A 4 -6.160 -6.635 -3.924 1.00 0.00 S ATOM 0 H CYS A 4 -5.526 -9.899 -4.187 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.954 -8.909 -6.889 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.438 -6.686 -6.309 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.629 -7.689 -5.505 1.00 0.00 H new ATOM 52 N VAL A 5 -3.588 -8.036 -6.729 1.00 0.00 N ATOM 53 CA VAL A 5 -2.160 -7.790 -6.648 1.00 0.00 C ATOM 54 C VAL A 5 -1.798 -6.452 -7.281 1.00 0.00 C ATOM 55 O VAL A 5 -2.243 -6.128 -8.383 1.00 0.00 O ATOM 56 CB VAL A 5 -1.352 -8.937 -7.293 1.00 0.00 C ATOM 57 CG1 VAL A 5 -1.705 -9.101 -8.761 1.00 0.00 C ATOM 58 CG2 VAL A 5 0.143 -8.711 -7.117 1.00 0.00 C ATOM 0 H VAL A 5 -3.994 -7.908 -7.656 1.00 0.00 H new ATOM 0 HA VAL A 5 -1.895 -7.749 -5.592 1.00 0.00 H new ATOM 0 HB VAL A 5 -1.619 -9.862 -6.782 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.120 -9.916 -9.187 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.767 -9.328 -8.857 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.482 -8.177 -9.294 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.692 -9.531 -7.579 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.427 -7.772 -7.591 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.382 -8.668 -6.054 1.00 0.00 H new ATOM 68 N GLY A 6 -1.026 -5.662 -6.559 1.00 0.00 N ATOM 69 CA GLY A 6 -0.587 -4.389 -7.071 1.00 0.00 C ATOM 70 C GLY A 6 -0.960 -3.274 -6.134 1.00 0.00 C ATOM 71 O GLY A 6 -0.532 -3.257 -4.982 1.00 0.00 O ATOM 0 H GLY A 6 -0.694 -5.883 -5.620 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.494 -4.403 -7.213 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.035 -4.212 -8.049 1.00 0.00 H new ATOM 75 N ARG A 7 -1.780 -2.363 -6.609 1.00 0.00 N ATOM 76 CA ARG A 7 -2.211 -1.243 -5.800 1.00 0.00 C ATOM 77 C ARG A 7 -3.725 -1.088 -5.848 1.00 0.00 C ATOM 78 O ARG A 7 -4.352 -1.286 -6.889 1.00 0.00 O ATOM 79 CB ARG A 7 -1.526 0.049 -6.274 1.00 0.00 C ATOM 80 CG ARG A 7 -1.848 0.419 -7.718 1.00 0.00 C ATOM 81 CD ARG A 7 -0.986 1.569 -8.220 1.00 0.00 C ATOM 82 NE ARG A 7 -1.227 2.820 -7.496 1.00 0.00 N ATOM 83 CZ ARG A 7 -1.193 4.027 -8.072 1.00 0.00 C ATOM 84 NH1 ARG A 7 -1.006 4.141 -9.381 1.00 0.00 N ATOM 85 NH2 ARG A 7 -1.357 5.122 -7.339 1.00 0.00 N ATOM 0 H ARG A 7 -2.163 -2.375 -7.554 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.923 -1.437 -4.767 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.827 0.869 -5.622 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.447 -0.063 -6.169 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.698 -0.451 -8.357 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.900 0.694 -7.795 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.065 1.297 -8.125 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.180 1.726 -9.281 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.432 2.768 -6.498 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.887 3.305 -9.954 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.981 5.064 -9.814 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.509 5.044 -6.333 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.330 6.041 -7.782 1.00 0.00 H new ATOM 99 N LYS A 8 -4.308 -0.770 -4.707 1.00 0.00 N ATOM 100 CA LYS A 8 -5.685 -0.303 -4.667 1.00 0.00 C ATOM 101 C LYS A 8 -5.675 1.213 -4.558 1.00 0.00 C ATOM 102 O LYS A 8 -5.096 1.774 -3.630 1.00 0.00 O ATOM 103 CB LYS A 8 -6.452 -0.922 -3.496 1.00 0.00 C ATOM 104 CG LYS A 8 -6.889 -2.351 -3.760 1.00 0.00 C ATOM 105 CD LYS A 8 -7.765 -2.431 -4.998 1.00 0.00 C ATOM 106 CE LYS A 8 -8.095 -3.867 -5.372 1.00 0.00 C ATOM 107 NZ LYS A 8 -8.868 -3.935 -6.639 1.00 0.00 N ATOM 0 H LYS A 8 -3.852 -0.826 -3.796 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.195 -0.610 -5.580 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.824 -0.899 -2.605 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.331 -0.313 -3.282 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.012 -2.986 -3.889 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.435 -2.733 -2.898 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.689 -1.880 -4.824 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.258 -1.947 -5.833 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.173 -4.438 -5.476 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.668 -4.331 -4.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.077 -4.928 -6.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.759 -3.410 -6.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.310 -3.514 -7.409 1.00 0.00 H new ATOM 121 N ALA A 9 -6.324 1.871 -5.500 1.00 0.00 N ATOM 122 CA ALA A 9 -6.082 3.283 -5.727 1.00 0.00 C ATOM 123 C ALA A 9 -6.726 4.177 -4.679 1.00 0.00 C ATOM 124 O ALA A 9 -7.945 4.183 -4.493 1.00 0.00 O ATOM 125 CB ALA A 9 -6.557 3.677 -7.116 1.00 0.00 C ATOM 0 H ALA A 9 -7.020 1.453 -6.118 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.006 3.434 -5.646 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.371 4.739 -7.277 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.016 3.097 -7.864 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.625 3.478 -7.205 1.00 0.00 H new ATOM 131 N CYS A 10 -5.872 4.921 -3.994 1.00 0.00 N ATOM 132 CA CYS A 10 -6.292 6.039 -3.174 1.00 0.00 C ATOM 133 C CYS A 10 -5.466 7.249 -3.601 1.00 0.00 C ATOM 134 O CYS A 10 -4.300 7.095 -3.965 1.00 0.00 O ATOM 135 CB CYS A 10 -6.055 5.740 -1.685 1.00 0.00 C ATOM 136 SG CYS A 10 -6.960 4.295 -1.030 1.00 0.00 S ATOM 0 H CYS A 10 -4.864 4.763 -3.993 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.358 6.226 -3.307 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.988 5.583 -1.528 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.337 6.619 -1.105 1.00 0.00 H new ATOM 141 N THR A 11 -6.041 8.440 -3.558 1.00 0.00 N ATOM 142 CA THR A 11 -5.326 9.642 -3.966 1.00 0.00 C ATOM 143 C THR A 11 -5.905 10.868 -3.261 1.00 0.00 C ATOM 144 O THR A 11 -5.863 11.991 -3.759 1.00 0.00 O ATOM 145 CB THR A 11 -5.372 9.835 -5.502 1.00 0.00 C ATOM 146 OG1 THR A 11 -5.165 8.576 -6.165 1.00 0.00 O ATOM 147 CG2 THR A 11 -4.295 10.806 -5.951 1.00 0.00 C ATOM 0 H THR A 11 -6.998 8.602 -3.246 1.00 0.00 H new ATOM 0 HA THR A 11 -4.282 9.524 -3.675 1.00 0.00 H new ATOM 0 HB THR A 11 -6.352 10.235 -5.763 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.197 8.708 -7.136 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.344 10.928 -7.033 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.452 11.771 -5.469 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.315 10.417 -5.674 1.00 0.00 H new ATOM 155 N ARG A 12 -6.436 10.630 -2.078 1.00 0.00 N ATOM 156 CA ARG A 12 -6.979 11.692 -1.242 1.00 0.00 C ATOM 157 C ARG A 12 -5.853 12.365 -0.462 1.00 0.00 C ATOM 158 O ARG A 12 -6.055 13.366 0.222 1.00 0.00 O ATOM 159 CB ARG A 12 -7.992 11.102 -0.262 1.00 0.00 C ATOM 160 CG ARG A 12 -7.351 10.169 0.762 1.00 0.00 C ATOM 161 CD ARG A 12 -8.387 9.488 1.635 1.00 0.00 C ATOM 162 NE ARG A 12 -7.790 8.839 2.806 1.00 0.00 N ATOM 163 CZ ARG A 12 -8.504 8.374 3.830 1.00 0.00 C ATOM 164 NH1 ARG A 12 -9.832 8.346 3.751 1.00 0.00 N ATOM 165 NH2 ARG A 12 -7.895 7.920 4.924 1.00 0.00 N ATOM 0 H ARG A 12 -6.505 9.699 -1.667 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.469 12.431 -1.876 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.500 11.913 0.260 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.753 10.555 -0.819 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.760 9.414 0.244 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.664 10.736 1.390 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -9.121 10.224 1.965 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.924 8.745 1.045 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.776 8.738 2.838 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -10.300 8.680 2.908 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.382 7.991 4.533 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.877 7.927 4.981 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.447 7.565 5.705 1.00 0.00 H new ATOM 179 N GLU A 13 -4.664 11.807 -0.606 1.00 0.00 N ATOM 180 CA GLU A 13 -3.535 12.139 0.240 1.00 0.00 C ATOM 181 C GLU A 13 -2.301 11.468 -0.340 1.00 0.00 C ATOM 182 O GLU A 13 -2.428 10.433 -0.995 1.00 0.00 O ATOM 183 CB GLU A 13 -3.827 11.615 1.646 1.00 0.00 C ATOM 184 CG GLU A 13 -2.812 11.986 2.703 1.00 0.00 C ATOM 185 CD GLU A 13 -3.185 11.391 4.045 1.00 0.00 C ATOM 186 OE1 GLU A 13 -3.508 12.158 4.974 1.00 0.00 O ATOM 187 OE2 GLU A 13 -3.184 10.148 4.166 1.00 0.00 O ATOM 0 H GLU A 13 -4.455 11.107 -1.318 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.367 13.215 0.288 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -4.803 11.987 1.958 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.899 10.528 1.602 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.825 11.631 2.405 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.749 13.071 2.787 1.00 0.00 H new ATOM 195 N TRP A 14 -1.125 12.037 -0.146 1.00 0.00 N ATOM 196 CA TRP A 14 0.078 11.407 -0.670 1.00 0.00 C ATOM 197 C TRP A 14 1.149 11.262 0.402 1.00 0.00 C ATOM 198 O TRP A 14 1.925 12.183 0.656 1.00 0.00 O ATOM 199 CB TRP A 14 0.630 12.199 -1.863 1.00 0.00 C ATOM 200 CG TRP A 14 1.751 11.501 -2.576 1.00 0.00 C ATOM 201 CD1 TRP A 14 3.090 11.733 -2.432 1.00 0.00 C ATOM 202 CD2 TRP A 14 1.629 10.451 -3.541 1.00 0.00 C ATOM 203 NE1 TRP A 14 3.805 10.893 -3.250 1.00 0.00 N ATOM 204 CE2 TRP A 14 2.931 10.095 -3.939 1.00 0.00 C ATOM 205 CE3 TRP A 14 0.544 9.771 -4.105 1.00 0.00 C ATOM 206 CZ2 TRP A 14 3.177 9.096 -4.878 1.00 0.00 C ATOM 207 CZ3 TRP A 14 0.789 8.780 -5.036 1.00 0.00 C ATOM 208 CH2 TRP A 14 2.098 8.448 -5.411 1.00 0.00 C ATOM 0 H TRP A 14 -0.975 12.912 0.357 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.199 10.408 -1.006 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -0.178 12.387 -2.570 1.00 0.00 H new ATOM 0 HB3 TRP A 14 0.981 13.170 -1.514 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.523 12.470 -1.771 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.821 10.868 -3.331 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.468 10.017 -3.818 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.184 8.843 -5.174 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.041 8.253 -5.482 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.257 7.664 -6.136 1.00 0.00 H new ATOM 219 N TYR A 15 1.167 10.108 1.046 1.00 0.00 N ATOM 220 CA TYR A 15 2.297 9.696 1.842 1.00 0.00 C ATOM 221 C TYR A 15 2.756 8.391 1.259 1.00 0.00 C ATOM 222 O TYR A 15 2.163 7.351 1.539 1.00 0.00 O ATOM 223 CB TYR A 15 1.933 9.510 3.318 1.00 0.00 C ATOM 224 CG TYR A 15 1.539 10.782 4.023 1.00 0.00 C ATOM 225 CD1 TYR A 15 2.483 11.752 4.329 1.00 0.00 C ATOM 226 CD2 TYR A 15 0.223 11.004 4.393 1.00 0.00 C ATOM 227 CE1 TYR A 15 2.120 12.912 4.982 1.00 0.00 C ATOM 228 CE2 TYR A 15 -0.145 12.161 5.042 1.00 0.00 C ATOM 229 CZ TYR A 15 0.804 13.109 5.338 1.00 0.00 C ATOM 230 OH TYR A 15 0.428 14.258 5.991 1.00 0.00 O ATOM 0 H TYR A 15 0.399 9.437 1.029 1.00 0.00 H new ATOM 0 HA TYR A 15 3.073 10.461 1.817 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.111 8.798 3.391 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.784 9.069 3.837 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.515 11.597 4.052 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.526 10.258 4.169 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.863 13.661 5.213 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.177 12.323 5.318 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.536 14.234 6.166 1.00 0.00 H new ATOM 240 N PRO A 16 3.798 8.398 0.459 1.00 0.00 N ATOM 241 CA PRO A 16 4.192 7.202 -0.241 1.00 0.00 C ATOM 242 C PRO A 16 5.009 6.280 0.645 1.00 0.00 C ATOM 243 O PRO A 16 5.864 6.731 1.408 1.00 0.00 O ATOM 244 CB PRO A 16 5.002 7.754 -1.401 1.00 0.00 C ATOM 245 CG PRO A 16 5.618 9.012 -0.883 1.00 0.00 C ATOM 246 CD PRO A 16 4.675 9.547 0.167 1.00 0.00 C ATOM 0 HA PRO A 16 3.352 6.586 -0.563 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.765 7.045 -1.722 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.368 7.952 -2.265 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.602 8.816 -0.458 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.756 9.736 -1.686 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.211 9.879 1.056 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.108 10.402 -0.201 1.00 0.00 H new ATOM 254 N VAL A 17 4.732 4.990 0.561 1.00 0.00 N ATOM 255 CA VAL A 17 5.456 3.997 1.336 1.00 0.00 C ATOM 256 C VAL A 17 5.677 2.758 0.488 1.00 0.00 C ATOM 257 O VAL A 17 5.210 2.677 -0.647 1.00 0.00 O ATOM 258 CB VAL A 17 4.724 3.593 2.644 1.00 0.00 C ATOM 259 CG1 VAL A 17 4.504 4.797 3.549 1.00 0.00 C ATOM 260 CG2 VAL A 17 3.404 2.888 2.353 1.00 0.00 C ATOM 0 H VAL A 17 4.005 4.604 -0.041 1.00 0.00 H new ATOM 0 HA VAL A 17 6.405 4.450 1.623 1.00 0.00 H new ATOM 0 HB VAL A 17 5.369 2.888 3.169 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.989 4.481 4.456 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.467 5.235 3.812 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.898 5.538 3.028 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.920 2.620 3.292 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.753 3.554 1.786 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.594 1.985 1.772 1.00 0.00 H new ATOM 270 N CYS A 18 6.392 1.802 1.037 1.00 0.00 N ATOM 271 CA CYS A 18 6.669 0.569 0.338 1.00 0.00 C ATOM 272 C CYS A 18 6.186 -0.621 1.143 1.00 0.00 C ATOM 273 O CYS A 18 6.489 -0.745 2.330 1.00 0.00 O ATOM 274 CB CYS A 18 8.163 0.447 0.066 1.00 0.00 C ATOM 275 SG CYS A 18 8.656 -1.116 -0.732 1.00 0.00 S ATOM 0 H CYS A 18 6.795 1.857 1.973 1.00 0.00 H new ATOM 0 HA CYS A 18 6.135 0.582 -0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.474 1.278 -0.567 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.701 0.545 1.009 1.00 0.00 H new ATOM 280 N GLY A 19 5.423 -1.483 0.497 1.00 0.00 N ATOM 281 CA GLY A 19 4.995 -2.707 1.125 1.00 0.00 C ATOM 282 C GLY A 19 6.088 -3.744 1.052 1.00 0.00 C ATOM 283 O GLY A 19 6.822 -3.776 0.068 1.00 0.00 O ATOM 0 H GLY A 19 5.091 -1.354 -0.459 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.734 -2.517 2.166 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.097 -3.081 0.634 1.00 0.00 H new ATOM 287 N SER A 20 6.182 -4.592 2.077 1.00 0.00 N ATOM 288 CA SER A 20 7.285 -5.545 2.221 1.00 0.00 C ATOM 289 C SER A 20 7.393 -6.505 1.037 1.00 0.00 C ATOM 290 O SER A 20 8.389 -7.207 0.902 1.00 0.00 O ATOM 291 CB SER A 20 7.132 -6.339 3.522 1.00 0.00 C ATOM 292 OG SER A 20 8.324 -7.035 3.850 1.00 0.00 O ATOM 0 H SER A 20 5.496 -4.638 2.831 1.00 0.00 H new ATOM 0 HA SER A 20 8.205 -4.962 2.249 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.870 -5.661 4.334 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.311 -7.049 3.422 1.00 0.00 H new ATOM 0 HG SER A 20 8.739 -7.377 3.031 1.00 0.00 H new ATOM 298 N ASP A 21 6.368 -6.543 0.192 1.00 0.00 N ATOM 299 CA ASP A 21 6.416 -7.325 -1.044 1.00 0.00 C ATOM 300 C ASP A 21 7.313 -6.630 -2.073 1.00 0.00 C ATOM 301 O ASP A 21 7.652 -7.189 -3.117 1.00 0.00 O ATOM 302 CB ASP A 21 4.998 -7.504 -1.608 1.00 0.00 C ATOM 303 CG ASP A 21 4.964 -8.344 -2.872 1.00 0.00 C ATOM 304 OD1 ASP A 21 5.159 -9.571 -2.781 1.00 0.00 O ATOM 305 OD2 ASP A 21 4.731 -7.783 -3.967 1.00 0.00 O ATOM 0 H ASP A 21 5.492 -6.042 0.338 1.00 0.00 H new ATOM 0 HA ASP A 21 6.833 -8.308 -0.825 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.368 -7.971 -0.851 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.570 -6.524 -1.818 1.00 0.00 H new ATOM 311 N GLY A 22 7.717 -5.410 -1.744 1.00 0.00 N ATOM 312 CA GLY A 22 8.501 -4.598 -2.650 1.00 0.00 C ATOM 313 C GLY A 22 7.613 -3.757 -3.533 1.00 0.00 C ATOM 314 O GLY A 22 7.988 -3.397 -4.650 1.00 0.00 O ATOM 0 H GLY A 22 7.511 -4.964 -0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.168 -3.952 -2.079 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.130 -5.240 -3.267 1.00 0.00 H new ATOM 318 N VAL A 23 6.424 -3.450 -3.032 1.00 0.00 N ATOM 319 CA VAL A 23 5.426 -2.744 -3.817 1.00 0.00 C ATOM 320 C VAL A 23 5.282 -1.288 -3.359 1.00 0.00 C ATOM 321 O VAL A 23 5.338 -0.994 -2.164 1.00 0.00 O ATOM 322 CB VAL A 23 4.071 -3.486 -3.755 1.00 0.00 C ATOM 323 CG1 VAL A 23 3.669 -3.766 -2.318 1.00 0.00 C ATOM 324 CG2 VAL A 23 2.978 -2.716 -4.485 1.00 0.00 C ATOM 0 H VAL A 23 6.129 -3.680 -2.083 1.00 0.00 H new ATOM 0 HA VAL A 23 5.760 -2.725 -4.854 1.00 0.00 H new ATOM 0 HB VAL A 23 4.197 -4.441 -4.264 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.713 -4.289 -2.303 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.429 -4.386 -1.842 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.577 -2.825 -1.776 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.040 -3.267 -4.421 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.855 -1.735 -4.026 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.256 -2.594 -5.532 1.00 0.00 H new ATOM 334 N THR A 24 5.106 -0.383 -4.316 1.00 0.00 N ATOM 335 CA THR A 24 4.971 1.035 -4.029 1.00 0.00 C ATOM 336 C THR A 24 3.533 1.387 -3.676 1.00 0.00 C ATOM 337 O THR A 24 2.610 1.124 -4.448 1.00 0.00 O ATOM 338 CB THR A 24 5.383 1.877 -5.252 1.00 0.00 C ATOM 339 OG1 THR A 24 6.725 1.566 -5.621 1.00 0.00 O ATOM 340 CG2 THR A 24 5.253 3.366 -4.967 1.00 0.00 C ATOM 0 H THR A 24 5.053 -0.614 -5.308 1.00 0.00 H new ATOM 0 HA THR A 24 5.622 1.256 -3.183 1.00 0.00 H new ATOM 0 HB THR A 24 4.712 1.633 -6.076 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.149 2.358 -6.012 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.551 3.933 -5.849 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.218 3.600 -4.718 1.00 0.00 H new ATOM 0 HG23 THR A 24 5.897 3.634 -4.129 1.00 0.00 H new ATOM 348 N TYR A 25 3.350 1.969 -2.501 1.00 0.00 N ATOM 349 CA TYR A 25 2.047 2.389 -2.061 1.00 0.00 C ATOM 350 C TYR A 25 1.927 3.904 -2.040 1.00 0.00 C ATOM 351 O TYR A 25 2.827 4.616 -1.592 1.00 0.00 O ATOM 352 CB TYR A 25 1.762 1.793 -0.697 1.00 0.00 C ATOM 353 CG TYR A 25 1.407 0.331 -0.780 1.00 0.00 C ATOM 354 CD1 TYR A 25 0.301 -0.086 -1.506 1.00 0.00 C ATOM 355 CD2 TYR A 25 2.178 -0.632 -0.154 1.00 0.00 C ATOM 356 CE1 TYR A 25 -0.030 -1.419 -1.604 1.00 0.00 C ATOM 357 CE2 TYR A 25 1.852 -1.968 -0.244 1.00 0.00 C ATOM 358 CZ TYR A 25 0.749 -2.358 -0.974 1.00 0.00 C ATOM 359 OH TYR A 25 0.422 -3.694 -1.069 1.00 0.00 O ATOM 0 H TYR A 25 4.100 2.158 -1.836 1.00 0.00 H new ATOM 0 HA TYR A 25 1.302 2.026 -2.769 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.636 1.918 -0.058 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.943 2.338 -0.228 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.313 0.650 -2.004 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.047 -0.333 0.413 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.896 -1.724 -2.172 1.00 0.00 H new ATOM 0 HE2 TYR A 25 2.459 -2.708 0.256 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.238 -3.919 -0.381 1.00 0.00 H new ATOM 369 N SER A 26 0.794 4.368 -2.542 1.00 0.00 N ATOM 370 CA SER A 26 0.526 5.782 -2.739 1.00 0.00 C ATOM 371 C SER A 26 0.340 6.527 -1.420 1.00 0.00 C ATOM 372 O SER A 26 0.678 7.707 -1.317 1.00 0.00 O ATOM 373 CB SER A 26 -0.733 5.920 -3.594 1.00 0.00 C ATOM 374 OG SER A 26 -0.605 5.170 -4.788 1.00 0.00 O ATOM 0 H SER A 26 0.024 3.763 -2.828 1.00 0.00 H new ATOM 0 HA SER A 26 1.387 6.229 -3.237 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.601 5.575 -3.032 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.904 6.970 -3.833 1.00 0.00 H new ATOM 0 HG SER A 26 -1.082 4.319 -4.693 1.00 0.00 H new ATOM 380 N ASN A 27 -0.201 5.839 -0.421 1.00 0.00 N ATOM 381 CA ASN A 27 -0.531 6.461 0.852 1.00 0.00 C ATOM 382 C ASN A 27 -1.033 5.412 1.836 1.00 0.00 C ATOM 383 O ASN A 27 -1.222 4.254 1.450 1.00 0.00 O ATOM 384 CB ASN A 27 -1.581 7.574 0.655 1.00 0.00 C ATOM 385 CG ASN A 27 -2.841 7.105 -0.052 1.00 0.00 C ATOM 386 OD1 ASN A 27 -3.281 5.969 0.101 1.00 0.00 O ATOM 387 ND2 ASN A 27 -3.426 7.980 -0.848 1.00 0.00 N ATOM 0 H ASN A 27 -0.421 4.844 -0.471 1.00 0.00 H new ATOM 0 HA ASN A 27 0.371 6.915 1.263 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.852 7.983 1.629 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.134 8.386 0.082 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.270 7.720 -1.359 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.034 8.916 -0.953 1.00 0.00 H new ATOM 394 N PRO A 28 -1.230 5.776 3.118 1.00 0.00 N ATOM 395 CA PRO A 28 -1.774 4.863 4.126 1.00 0.00 C ATOM 396 C PRO A 28 -3.047 4.156 3.654 1.00 0.00 C ATOM 397 O PRO A 28 -3.207 2.958 3.873 1.00 0.00 O ATOM 398 CB PRO A 28 -2.073 5.772 5.329 1.00 0.00 C ATOM 399 CG PRO A 28 -1.875 7.171 4.842 1.00 0.00 C ATOM 400 CD PRO A 28 -0.898 7.077 3.709 1.00 0.00 C ATOM 0 HA PRO A 28 -1.075 4.059 4.354 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -3.092 5.623 5.688 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -1.406 5.550 6.162 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -2.818 7.606 4.510 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -1.491 7.811 5.637 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.023 7.892 2.996 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.134 7.114 4.058 1.00 0.00 H new ATOM 408 N CYS A 29 -3.932 4.896 2.986 1.00 0.00 N ATOM 409 CA CYS A 29 -5.164 4.326 2.436 1.00 0.00 C ATOM 410 C CYS A 29 -4.841 3.142 1.531 1.00 0.00 C ATOM 411 O CYS A 29 -5.385 2.051 1.692 1.00 0.00 O ATOM 412 CB CYS A 29 -5.925 5.397 1.638 1.00 0.00 C ATOM 413 SG CYS A 29 -7.480 4.826 0.868 1.00 0.00 S ATOM 0 H CYS A 29 -3.819 5.895 2.812 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.788 3.980 3.260 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.151 6.231 2.302 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -5.269 5.780 0.856 1.00 0.00 H new ATOM 418 N ASN A 30 -3.922 3.374 0.610 1.00 0.00 N ATOM 419 CA ASN A 30 -3.525 2.376 -0.372 1.00 0.00 C ATOM 420 C ASN A 30 -2.887 1.156 0.301 1.00 0.00 C ATOM 421 O ASN A 30 -3.242 0.024 -0.010 1.00 0.00 O ATOM 422 CB ASN A 30 -2.564 3.035 -1.372 1.00 0.00 C ATOM 423 CG ASN A 30 -2.006 2.099 -2.430 1.00 0.00 C ATOM 424 OD1 ASN A 30 -0.938 2.348 -2.978 1.00 0.00 O ATOM 425 ND2 ASN A 30 -2.707 1.028 -2.735 1.00 0.00 N ATOM 0 H ASN A 30 -3.428 4.262 0.521 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.405 2.011 -0.901 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.084 3.854 -1.869 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.733 3.474 -0.820 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.365 0.379 -3.444 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.592 0.846 -2.262 1.00 0.00 H new ATOM 432 N PHE A 31 -1.976 1.393 1.243 1.00 0.00 N ATOM 433 CA PHE A 31 -1.323 0.302 1.964 1.00 0.00 C ATOM 434 C PHE A 31 -2.328 -0.459 2.821 1.00 0.00 C ATOM 435 O PHE A 31 -2.373 -1.684 2.791 1.00 0.00 O ATOM 436 CB PHE A 31 -0.174 0.839 2.835 1.00 0.00 C ATOM 437 CG PHE A 31 0.502 -0.202 3.706 1.00 0.00 C ATOM 438 CD1 PHE A 31 0.025 -0.465 4.981 1.00 0.00 C ATOM 439 CD2 PHE A 31 1.617 -0.905 3.261 1.00 0.00 C ATOM 440 CE1 PHE A 31 0.636 -1.404 5.788 1.00 0.00 C ATOM 441 CE2 PHE A 31 2.230 -1.846 4.068 1.00 0.00 C ATOM 442 CZ PHE A 31 1.740 -2.094 5.331 1.00 0.00 C ATOM 0 H PHE A 31 -1.674 2.326 1.524 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.907 -0.388 1.229 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.575 1.291 2.185 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.561 1.632 3.475 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -0.837 0.072 5.348 1.00 0.00 H new ATOM 0 HD2 PHE A 31 2.009 -0.713 2.273 1.00 0.00 H new ATOM 0 HE1 PHE A 31 0.250 -1.599 6.778 1.00 0.00 H new ATOM 0 HE2 PHE A 31 3.093 -2.386 3.708 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.219 -2.827 5.963 1.00 0.00 H new ATOM 452 N SER A 32 -3.145 0.269 3.569 1.00 0.00 N ATOM 453 CA SER A 32 -4.091 -0.346 4.488 1.00 0.00 C ATOM 454 C SER A 32 -5.120 -1.184 3.743 1.00 0.00 C ATOM 455 O SER A 32 -5.305 -2.358 4.050 1.00 0.00 O ATOM 456 CB SER A 32 -4.797 0.731 5.316 1.00 0.00 C ATOM 457 OG SER A 32 -5.772 0.174 6.186 1.00 0.00 O ATOM 0 H SER A 32 -3.171 1.289 3.557 1.00 0.00 H new ATOM 0 HA SER A 32 -3.533 -1.005 5.153 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.060 1.281 5.901 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.274 1.449 4.648 1.00 0.00 H new ATOM 0 HG SER A 32 -6.486 -0.239 5.656 1.00 0.00 H new ATOM 463 N ALA A 33 -5.754 -0.590 2.735 1.00 0.00 N ATOM 464 CA ALA A 33 -6.834 -1.257 2.020 1.00 0.00 C ATOM 465 C ALA A 33 -6.312 -2.458 1.252 1.00 0.00 C ATOM 466 O ALA A 33 -6.905 -3.537 1.289 1.00 0.00 O ATOM 467 CB ALA A 33 -7.532 -0.287 1.078 1.00 0.00 C ATOM 0 H ALA A 33 -5.538 0.348 2.397 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.559 -1.609 2.754 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.335 -0.804 0.553 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.947 0.542 1.651 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.814 0.097 0.354 1.00 0.00 H new ATOM 473 N GLN A 34 -5.180 -2.277 0.590 1.00 0.00 N ATOM 474 CA GLN A 34 -4.591 -3.344 -0.200 1.00 0.00 C ATOM 475 C GLN A 34 -4.182 -4.508 0.693 1.00 0.00 C ATOM 476 O GLN A 34 -4.341 -5.677 0.335 1.00 0.00 O ATOM 477 CB GLN A 34 -3.386 -2.817 -0.984 1.00 0.00 C ATOM 478 CG GLN A 34 -2.726 -3.864 -1.866 1.00 0.00 C ATOM 479 CD GLN A 34 -3.669 -4.421 -2.912 1.00 0.00 C ATOM 480 OE1 GLN A 34 -4.879 -4.430 -2.729 1.00 0.00 O ATOM 481 NE2 GLN A 34 -3.124 -4.904 -4.012 1.00 0.00 N ATOM 0 H GLN A 34 -4.653 -1.404 0.585 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.336 -3.705 -0.909 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.706 -1.980 -1.605 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.648 -2.429 -0.282 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.860 -3.424 -2.360 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.358 -4.679 -1.243 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.111 -4.881 -4.132 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.715 -5.301 -4.742 1.00 0.00 H new ATOM 490 N GLN A 35 -3.682 -4.181 1.869 1.00 0.00 N ATOM 491 CA GLN A 35 -3.213 -5.186 2.801 1.00 0.00 C ATOM 492 C GLN A 35 -4.382 -5.904 3.462 1.00 0.00 C ATOM 493 O GLN A 35 -4.445 -7.126 3.451 1.00 0.00 O ATOM 494 CB GLN A 35 -2.310 -4.535 3.851 1.00 0.00 C ATOM 495 CG GLN A 35 -0.811 -4.555 3.526 1.00 0.00 C ATOM 496 CD GLN A 35 -0.433 -4.114 2.125 1.00 0.00 C ATOM 497 OE1 GLN A 35 -1.121 -4.350 1.142 1.00 0.00 O ATOM 498 NE2 GLN A 35 0.687 -3.445 2.037 1.00 0.00 N ATOM 0 H GLN A 35 -3.590 -3.221 2.202 1.00 0.00 H new ATOM 0 HA GLN A 35 -2.636 -5.931 2.253 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -2.623 -3.499 3.984 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.466 -5.040 4.804 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.295 -3.913 4.240 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.438 -5.568 3.681 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.240 -3.263 2.875 1.00 0.00 H new ATOM 0 HE22 GLN A 35 1.008 -3.105 1.131 1.00 0.00 H new ATOM 507 N GLU A 36 -5.331 -5.148 3.997 1.00 0.00 N ATOM 508 CA GLU A 36 -6.449 -5.738 4.726 1.00 0.00 C ATOM 509 C GLU A 36 -7.328 -6.591 3.809 1.00 0.00 C ATOM 510 O GLU A 36 -8.003 -7.514 4.269 1.00 0.00 O ATOM 511 CB GLU A 36 -7.284 -4.652 5.415 1.00 0.00 C ATOM 512 CG GLU A 36 -7.966 -3.693 4.456 1.00 0.00 C ATOM 513 CD GLU A 36 -8.692 -2.574 5.171 1.00 0.00 C ATOM 514 OE1 GLU A 36 -8.050 -1.558 5.508 1.00 0.00 O ATOM 515 OE2 GLU A 36 -9.913 -2.702 5.388 1.00 0.00 O ATOM 0 H GLU A 36 -5.351 -4.130 3.941 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.033 -6.392 5.492 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.043 -5.130 6.034 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.639 -4.082 6.084 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.222 -3.267 3.783 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.675 -4.245 3.839 1.00 0.00 H new ATOM 523 N GLN A 37 -7.331 -6.279 2.516 1.00 0.00 N ATOM 524 CA GLN A 37 -8.141 -7.035 1.568 1.00 0.00 C ATOM 525 C GLN A 37 -7.362 -8.173 0.912 1.00 0.00 C ATOM 526 O GLN A 37 -7.919 -9.243 0.667 1.00 0.00 O ATOM 527 CB GLN A 37 -8.679 -6.113 0.475 1.00 0.00 C ATOM 528 CG GLN A 37 -9.597 -5.018 0.990 1.00 0.00 C ATOM 529 CD GLN A 37 -9.905 -3.982 -0.071 1.00 0.00 C ATOM 530 OE1 GLN A 37 -10.965 -3.357 -0.061 1.00 0.00 O ATOM 531 NE2 GLN A 37 -8.972 -3.788 -0.992 1.00 0.00 N ATOM 0 H GLN A 37 -6.789 -5.518 2.105 1.00 0.00 H new ATOM 0 HA GLN A 37 -8.963 -7.469 2.138 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.839 -5.654 -0.046 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -9.219 -6.712 -0.258 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -10.528 -5.463 1.342 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.133 -4.530 1.847 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.107 -4.328 -0.963 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.119 -3.099 -1.729 1.00 0.00 H new ATOM 540 N CYS A 38 -6.082 -7.966 0.642 1.00 0.00 N ATOM 541 CA CYS A 38 -5.370 -8.903 -0.210 1.00 0.00 C ATOM 542 C CYS A 38 -4.106 -9.487 0.427 1.00 0.00 C ATOM 543 O CYS A 38 -3.972 -10.710 0.502 1.00 0.00 O ATOM 544 CB CYS A 38 -5.095 -8.254 -1.564 1.00 0.00 C ATOM 545 SG CYS A 38 -6.629 -8.026 -2.531 1.00 0.00 S ATOM 0 H CYS A 38 -5.529 -7.182 0.989 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.017 -9.768 -0.355 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.614 -7.288 -1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.398 -8.873 -2.129 1.00 0.00 H new ATOM 550 N ASP A 39 -3.176 -8.660 0.893 1.00 0.00 N ATOM 551 CA ASP A 39 -1.972 -9.200 1.530 1.00 0.00 C ATOM 552 C ASP A 39 -1.662 -8.477 2.834 1.00 0.00 C ATOM 553 O ASP A 39 -0.874 -7.533 2.862 1.00 0.00 O ATOM 554 CB ASP A 39 -0.760 -9.124 0.600 1.00 0.00 C ATOM 555 CG ASP A 39 0.336 -10.095 1.010 1.00 0.00 C ATOM 556 OD1 ASP A 39 0.959 -10.704 0.113 1.00 0.00 O ATOM 557 OD2 ASP A 39 0.561 -10.282 2.229 1.00 0.00 O ATOM 0 H ASP A 39 -3.225 -7.642 0.846 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.176 -10.248 1.749 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.073 -9.341 -0.421 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.364 -8.108 0.603 1.00 0.00 H new ATOM 563 N PRO A 40 -2.279 -8.925 3.933 1.00 0.00 N ATOM 564 CA PRO A 40 -2.111 -8.316 5.255 1.00 0.00 C ATOM 565 C PRO A 40 -0.758 -8.635 5.884 1.00 0.00 C ATOM 566 O PRO A 40 -0.359 -8.021 6.874 1.00 0.00 O ATOM 567 CB PRO A 40 -3.235 -8.942 6.099 1.00 0.00 C ATOM 568 CG PRO A 40 -4.068 -9.749 5.155 1.00 0.00 C ATOM 569 CD PRO A 40 -3.191 -10.073 3.983 1.00 0.00 C ATOM 0 HA PRO A 40 -2.155 -7.229 5.193 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.824 -9.570 6.889 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.833 -8.170 6.584 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.426 -10.660 5.635 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.948 -9.189 4.838 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.654 -11.010 4.127 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.766 -10.173 3.063 1.00 0.00 H new ATOM 577 N ASN A 41 -0.063 -9.597 5.303 1.00 0.00 N ATOM 578 CA ASN A 41 1.085 -10.213 5.953 1.00 0.00 C ATOM 579 C ASN A 41 2.355 -9.383 5.796 1.00 0.00 C ATOM 580 O ASN A 41 3.344 -9.621 6.493 1.00 0.00 O ATOM 581 CB ASN A 41 1.318 -11.615 5.391 1.00 0.00 C ATOM 582 CG ASN A 41 0.043 -12.427 5.288 1.00 0.00 C ATOM 583 OD1 ASN A 41 -0.375 -13.086 6.240 1.00 0.00 O ATOM 584 ND2 ASN A 41 -0.585 -12.394 4.123 1.00 0.00 N ATOM 0 H ASN A 41 -0.273 -9.971 4.378 1.00 0.00 H new ATOM 0 HA ASN A 41 0.857 -10.271 7.017 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.773 -11.534 4.404 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.029 -12.143 6.027 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -1.445 -12.926 3.992 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -0.209 -11.836 3.356 1.00 0.00 H new ATOM 591 N ILE A 42 2.348 -8.412 4.889 1.00 0.00 N ATOM 592 CA ILE A 42 3.547 -7.615 4.666 1.00 0.00 C ATOM 593 C ILE A 42 3.609 -6.440 5.633 1.00 0.00 C ATOM 594 O ILE A 42 2.596 -5.998 6.178 1.00 0.00 O ATOM 595 CB ILE A 42 3.670 -7.082 3.220 1.00 0.00 C ATOM 596 CG1 ILE A 42 2.727 -5.919 2.976 1.00 0.00 C ATOM 597 CG2 ILE A 42 3.396 -8.177 2.209 1.00 0.00 C ATOM 598 CD1 ILE A 42 2.801 -5.388 1.565 1.00 0.00 C ATOM 0 H ILE A 42 1.547 -8.162 4.310 1.00 0.00 H new ATOM 0 HA ILE A 42 4.383 -8.292 4.841 1.00 0.00 H new ATOM 0 HB ILE A 42 4.695 -6.733 3.095 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.706 -6.236 3.186 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.961 -5.115 3.674 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.490 -7.773 1.201 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.115 -8.985 2.344 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.386 -8.561 2.354 1.00 0.00 H new ATOM 0 HD11 ILE A 42 2.104 -4.558 1.452 1.00 0.00 H new ATOM 0 HD12 ILE A 42 3.814 -5.042 1.359 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.539 -6.180 0.864 1.00 0.00 H new ATOM 610 N THR A 43 4.818 -5.956 5.843 1.00 0.00 N ATOM 611 CA THR A 43 5.065 -4.815 6.710 1.00 0.00 C ATOM 612 C THR A 43 5.506 -3.620 5.876 1.00 0.00 C ATOM 613 O THR A 43 5.792 -3.768 4.688 1.00 0.00 O ATOM 614 CB THR A 43 6.157 -5.151 7.741 1.00 0.00 C ATOM 615 OG1 THR A 43 7.270 -5.775 7.082 1.00 0.00 O ATOM 616 CG2 THR A 43 5.614 -6.068 8.825 1.00 0.00 C ATOM 0 H THR A 43 5.660 -6.343 5.417 1.00 0.00 H new ATOM 0 HA THR A 43 4.142 -4.572 7.237 1.00 0.00 H new ATOM 0 HB THR A 43 6.487 -4.225 8.211 1.00 0.00 H new ATOM 0 HG1 THR A 43 7.964 -5.986 7.741 1.00 0.00 H new ATOM 0 HG21 THR A 43 6.404 -6.291 9.542 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.787 -5.576 9.338 1.00 0.00 H new ATOM 0 HG23 THR A 43 5.261 -6.995 8.374 1.00 0.00 H new ATOM 624 N ILE A 44 5.526 -2.434 6.468 1.00 0.00 N ATOM 625 CA ILE A 44 6.063 -1.277 5.777 1.00 0.00 C ATOM 626 C ILE A 44 7.576 -1.434 5.652 1.00 0.00 C ATOM 627 O ILE A 44 8.286 -1.533 6.653 1.00 0.00 O ATOM 628 CB ILE A 44 5.747 0.058 6.504 1.00 0.00 C ATOM 629 CG1 ILE A 44 4.235 0.317 6.584 1.00 0.00 C ATOM 630 CG2 ILE A 44 6.432 1.226 5.805 1.00 0.00 C ATOM 631 CD1 ILE A 44 3.534 -0.410 7.715 1.00 0.00 C ATOM 0 H ILE A 44 5.182 -2.252 7.411 1.00 0.00 H new ATOM 0 HA ILE A 44 5.588 -1.231 4.797 1.00 0.00 H new ATOM 0 HB ILE A 44 6.132 -0.029 7.520 1.00 0.00 H new ATOM 0 HG12 ILE A 44 4.068 1.388 6.698 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.778 0.022 5.640 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.198 2.152 6.330 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.511 1.070 5.808 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.078 1.293 4.776 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.471 -0.171 7.698 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.666 -1.485 7.594 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.961 -0.097 8.668 1.00 0.00 H new ATOM 643 N ALA A 45 8.051 -1.467 4.417 1.00 0.00 N ATOM 644 CA ALA A 45 9.467 -1.644 4.145 1.00 0.00 C ATOM 645 C ALA A 45 10.219 -0.352 4.409 1.00 0.00 C ATOM 646 O ALA A 45 11.252 -0.340 5.076 1.00 0.00 O ATOM 647 CB ALA A 45 9.669 -2.095 2.707 1.00 0.00 C ATOM 0 H ALA A 45 7.472 -1.373 3.583 1.00 0.00 H new ATOM 0 HA ALA A 45 9.861 -2.413 4.810 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.734 -2.225 2.513 1.00 0.00 H new ATOM 0 HB2 ALA A 45 9.153 -3.041 2.547 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.266 -1.342 2.030 1.00 0.00 H new ATOM 653 N HIS A 46 9.689 0.730 3.862 1.00 0.00 N ATOM 654 CA HIS A 46 10.230 2.062 4.081 1.00 0.00 C ATOM 655 C HIS A 46 9.253 3.093 3.552 1.00 0.00 C ATOM 656 O HIS A 46 8.402 2.776 2.719 1.00 0.00 O ATOM 657 CB HIS A 46 11.599 2.239 3.399 1.00 0.00 C ATOM 658 CG HIS A 46 11.563 2.196 1.900 1.00 0.00 C ATOM 659 ND1 HIS A 46 11.393 3.316 1.114 1.00 0.00 N ATOM 660 CD2 HIS A 46 11.689 1.158 1.044 1.00 0.00 C ATOM 661 CE1 HIS A 46 11.415 2.966 -0.158 1.00 0.00 C ATOM 662 NE2 HIS A 46 11.595 1.659 -0.231 1.00 0.00 N ATOM 0 H HIS A 46 8.871 0.710 3.253 1.00 0.00 H new ATOM 0 HA HIS A 46 10.375 2.199 5.153 1.00 0.00 H new ATOM 0 HB2 HIS A 46 12.025 3.193 3.711 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.271 1.458 3.755 1.00 0.00 H new ATOM 0 HD1 HIS A 46 11.269 4.267 1.462 1.00 0.00 H new ATOM 0 HD2 HIS A 46 11.837 0.123 1.314 1.00 0.00 H new ATOM 0 HE1 HIS A 46 11.304 3.635 -0.998 1.00 0.00 H new ATOM 671 N MET A 47 9.366 4.313 4.042 1.00 0.00 N ATOM 672 CA MET A 47 8.596 5.413 3.500 1.00 0.00 C ATOM 673 C MET A 47 9.247 5.862 2.198 1.00 0.00 C ATOM 674 O MET A 47 10.476 5.890 2.090 1.00 0.00 O ATOM 675 CB MET A 47 8.523 6.561 4.507 1.00 0.00 C ATOM 676 CG MET A 47 7.533 7.648 4.129 1.00 0.00 C ATOM 677 SD MET A 47 7.308 8.863 5.443 1.00 0.00 S ATOM 678 CE MET A 47 6.046 9.908 4.721 1.00 0.00 C ATOM 0 H MET A 47 9.983 4.566 4.814 1.00 0.00 H new ATOM 0 HA MET A 47 7.574 5.092 3.300 1.00 0.00 H new ATOM 0 HB2 MET A 47 8.251 6.159 5.483 1.00 0.00 H new ATOM 0 HB3 MET A 47 9.513 7.005 4.610 1.00 0.00 H new ATOM 0 HG2 MET A 47 7.879 8.153 3.227 1.00 0.00 H new ATOM 0 HG3 MET A 47 6.572 7.193 3.891 1.00 0.00 H new ATOM 0 HE1 MET A 47 5.797 10.711 5.415 1.00 0.00 H new ATOM 0 HE2 MET A 47 6.417 10.336 3.790 1.00 0.00 H new ATOM 0 HE3 MET A 47 5.155 9.315 4.518 1.00 0.00 H new ATOM 688 N GLY A 48 8.430 6.179 1.216 1.00 0.00 N ATOM 689 CA GLY A 48 8.933 6.470 -0.107 1.00 0.00 C ATOM 690 C GLY A 48 8.551 5.385 -1.092 1.00 0.00 C ATOM 691 O GLY A 48 8.220 4.267 -0.691 1.00 0.00 O ATOM 0 H GLY A 48 7.416 6.241 1.310 1.00 0.00 H new ATOM 0 HA2 GLY A 48 8.538 7.428 -0.446 1.00 0.00 H new ATOM 0 HA3 GLY A 48 10.018 6.567 -0.073 1.00 0.00 H new ATOM 695 N GLU A 49 8.606 5.699 -2.373 1.00 0.00 N ATOM 696 CA GLU A 49 8.183 4.763 -3.407 1.00 0.00 C ATOM 697 C GLU A 49 9.224 3.660 -3.616 1.00 0.00 C ATOM 698 O GLU A 49 10.424 3.872 -3.420 1.00 0.00 O ATOM 699 CB GLU A 49 7.900 5.517 -4.711 1.00 0.00 C ATOM 700 CG GLU A 49 9.058 6.372 -5.198 1.00 0.00 C ATOM 701 CD GLU A 49 8.650 7.309 -6.313 1.00 0.00 C ATOM 702 OE1 GLU A 49 8.358 8.488 -6.027 1.00 0.00 O ATOM 703 OE2 GLU A 49 8.609 6.871 -7.482 1.00 0.00 O ATOM 0 H GLU A 49 8.940 6.596 -2.726 1.00 0.00 H new ATOM 0 HA GLU A 49 7.263 4.278 -3.081 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.644 4.796 -5.487 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.027 6.154 -4.568 1.00 0.00 H new ATOM 0 HG2 GLU A 49 9.454 6.953 -4.365 1.00 0.00 H new ATOM 0 HG3 GLU A 49 9.863 5.725 -5.546 1.00 0.00 H new ATOM 711 N CYS A 50 8.756 2.477 -3.999 1.00 0.00 N ATOM 712 CA CYS A 50 9.622 1.322 -4.181 1.00 0.00 C ATOM 713 C CYS A 50 9.845 1.032 -5.663 1.00 0.00 C ATOM 714 O CYS A 50 9.069 0.248 -6.244 1.00 0.00 O ATOM 715 CB CYS A 50 9.021 0.097 -3.492 1.00 0.00 C ATOM 716 SG CYS A 50 10.026 -0.549 -2.113 1.00 0.00 S ATOM 0 H CYS A 50 7.771 2.294 -4.191 1.00 0.00 H new ATOM 0 HA CYS A 50 10.587 1.548 -3.728 1.00 0.00 H new ATOM 0 HB2 CYS A 50 8.031 0.354 -3.116 1.00 0.00 H new ATOM 0 HB3 CYS A 50 8.887 -0.693 -4.231 1.00 0.00 H new TER 721 CYS A 50