USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 341 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 ALA N :NH3+ -165:sc= 1.05 (180deg=0.861) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 170:sc= -1.5 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0778 USER MOD Single : A 25 SER OG : rot 180:sc= -0.976! USER MOD Single : A 27 ASN : amide:sc=-0.00768 K(o=-0.0077,f=-3.1!) USER MOD Single : A 32 LYS NZ :NH3+ -152:sc= -0.408 (180deg=-1.47!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.227 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 144:sc= -0.124 (180deg=-0.906) USER MOD Single : A 48 LYS NZ :NH3+ 164:sc= -0.0067 (180deg=-0.303) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.866 -3.693 7.392 1.00 0.00 N ATOM 2 CA ALA A 1 4.480 -2.367 7.102 1.00 0.00 C ATOM 3 C ALA A 1 3.420 -1.430 6.517 1.00 0.00 C ATOM 4 O ALA A 1 2.299 -1.825 6.267 1.00 0.00 O ATOM 5 CB ALA A 1 5.617 -2.542 6.091 1.00 0.00 C ATOM 0 H1 ALA A 1 4.497 -4.240 8.012 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.950 -3.555 7.865 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.722 -4.211 6.502 1.00 0.00 H new ATOM 0 HA ALA A 1 4.874 -1.940 8.024 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.067 -1.572 5.878 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.373 -3.210 6.505 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.222 -2.969 5.169 1.00 0.00 H new ATOM 13 N ALA A 2 3.765 -0.191 6.299 1.00 0.00 N ATOM 14 CA ALA A 2 2.780 0.771 5.732 1.00 0.00 C ATOM 15 C ALA A 2 3.433 1.550 4.589 1.00 0.00 C ATOM 16 O ALA A 2 4.606 1.867 4.633 1.00 0.00 O ATOM 17 CB ALA A 2 2.328 1.744 6.822 1.00 0.00 C ATOM 0 H ALA A 2 4.689 0.197 6.490 1.00 0.00 H new ATOM 0 HA ALA A 2 1.915 0.226 5.354 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.607 2.448 6.406 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.864 1.188 7.636 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.191 2.291 7.202 1.00 0.00 H new ATOM 23 N CYS A 3 2.688 1.862 3.565 1.00 0.00 N ATOM 24 CA CYS A 3 3.275 2.618 2.423 1.00 0.00 C ATOM 25 C CYS A 3 2.162 3.319 1.640 1.00 0.00 C ATOM 26 O CYS A 3 2.329 3.674 0.491 1.00 0.00 O ATOM 27 CB CYS A 3 4.014 1.649 1.499 1.00 0.00 C ATOM 28 SG CYS A 3 2.813 0.583 0.658 1.00 0.00 S ATOM 0 H CYS A 3 1.700 1.627 3.469 1.00 0.00 H new ATOM 0 HA CYS A 3 3.972 3.364 2.805 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.600 2.204 0.766 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.714 1.043 2.074 1.00 0.00 H new ATOM 33 N LYS A 4 1.028 3.521 2.253 1.00 0.00 N ATOM 34 CA LYS A 4 -0.092 4.198 1.540 1.00 0.00 C ATOM 35 C LYS A 4 -0.272 3.567 0.158 1.00 0.00 C ATOM 36 O LYS A 4 0.370 2.591 -0.179 1.00 0.00 O ATOM 37 CB LYS A 4 0.231 5.686 1.383 1.00 0.00 C ATOM 38 CG LYS A 4 -0.904 6.520 1.979 1.00 0.00 C ATOM 39 CD LYS A 4 -0.760 7.974 1.525 1.00 0.00 C ATOM 40 CE LYS A 4 0.240 8.695 2.432 1.00 0.00 C ATOM 41 NZ LYS A 4 0.722 9.932 1.754 1.00 0.00 N ATOM 0 H LYS A 4 0.829 3.247 3.215 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.011 4.083 2.114 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.170 5.920 1.884 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.362 5.931 0.329 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.868 6.122 1.661 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.879 6.463 3.067 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.421 8.011 0.490 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.727 8.475 1.561 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.231 8.948 3.382 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.081 8.040 2.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.402 10.423 2.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.186 9.679 0.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.085 10.559 1.560 1.00 0.00 H new ATOM 55 N CYS A 5 -1.141 4.115 -0.647 1.00 0.00 N ATOM 56 CA CYS A 5 -1.361 3.544 -2.006 1.00 0.00 C ATOM 57 C CYS A 5 -0.485 4.286 -3.018 1.00 0.00 C ATOM 58 O CYS A 5 -0.184 5.452 -2.854 1.00 0.00 O ATOM 59 CB CYS A 5 -2.832 3.700 -2.393 1.00 0.00 C ATOM 60 SG CYS A 5 -3.053 3.232 -4.132 1.00 0.00 S ATOM 0 H CYS A 5 -1.708 4.933 -0.423 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.097 2.486 -2.003 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.455 3.074 -1.755 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.152 4.730 -2.239 1.00 0.00 H new ATOM 65 N ASP A 6 -0.074 3.620 -4.062 1.00 0.00 N ATOM 66 CA ASP A 6 0.781 4.289 -5.082 1.00 0.00 C ATOM 67 C ASP A 6 0.220 5.678 -5.387 1.00 0.00 C ATOM 68 O ASP A 6 0.953 6.611 -5.649 1.00 0.00 O ATOM 69 CB ASP A 6 0.796 3.452 -6.364 1.00 0.00 C ATOM 70 CG ASP A 6 2.237 3.281 -6.846 1.00 0.00 C ATOM 71 OD1 ASP A 6 3.119 3.219 -6.005 1.00 0.00 O ATOM 72 OD2 ASP A 6 2.435 3.216 -8.048 1.00 0.00 O ATOM 0 H ASP A 6 -0.293 2.642 -4.252 1.00 0.00 H new ATOM 0 HA ASP A 6 1.797 4.384 -4.698 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.345 2.477 -6.179 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.199 3.938 -7.135 1.00 0.00 H new ATOM 77 N ASP A 7 -1.077 5.825 -5.354 1.00 0.00 N ATOM 78 CA ASP A 7 -1.683 7.155 -5.641 1.00 0.00 C ATOM 79 C ASP A 7 -3.069 7.235 -4.997 1.00 0.00 C ATOM 80 O ASP A 7 -4.077 7.023 -5.641 1.00 0.00 O ATOM 81 CB ASP A 7 -1.813 7.340 -7.155 1.00 0.00 C ATOM 82 CG ASP A 7 -0.859 8.442 -7.619 1.00 0.00 C ATOM 83 OD1 ASP A 7 0.137 8.656 -6.948 1.00 0.00 O ATOM 84 OD2 ASP A 7 -1.140 9.052 -8.637 1.00 0.00 O ATOM 0 H ASP A 7 -1.742 5.082 -5.141 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.047 7.940 -5.232 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.583 6.406 -7.667 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.839 7.601 -7.413 1.00 0.00 H new ATOM 89 N GLU A 8 -3.128 7.539 -3.729 1.00 0.00 N ATOM 90 CA GLU A 8 -4.449 7.633 -3.047 1.00 0.00 C ATOM 91 C GLU A 8 -5.273 8.752 -3.684 1.00 0.00 C ATOM 92 O GLU A 8 -6.207 8.507 -4.421 1.00 0.00 O ATOM 93 CB GLU A 8 -4.235 7.939 -1.562 1.00 0.00 C ATOM 94 CG GLU A 8 -4.003 6.633 -0.800 1.00 0.00 C ATOM 95 CD GLU A 8 -4.597 6.748 0.606 1.00 0.00 C ATOM 96 OE1 GLU A 8 -5.811 6.726 0.717 1.00 0.00 O ATOM 97 OE2 GLU A 8 -3.826 6.858 1.546 1.00 0.00 O ATOM 0 H GLU A 8 -2.319 7.726 -3.137 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.980 6.687 -3.151 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.380 8.603 -1.436 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.104 8.459 -1.158 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.464 5.802 -1.334 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.936 6.420 -0.739 1.00 0.00 H new ATOM 104 N GLY A 9 -4.935 9.982 -3.406 1.00 0.00 N ATOM 105 CA GLY A 9 -5.699 11.117 -3.995 1.00 0.00 C ATOM 106 C GLY A 9 -5.062 12.442 -3.565 1.00 0.00 C ATOM 107 O GLY A 9 -3.914 12.475 -3.170 1.00 0.00 O ATOM 0 H GLY A 9 -4.162 10.249 -2.796 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.704 11.040 -5.082 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.738 11.078 -3.668 1.00 0.00 H new ATOM 111 N PRO A 10 -5.832 13.495 -3.657 1.00 0.00 N ATOM 112 CA PRO A 10 -5.373 14.858 -3.280 1.00 0.00 C ATOM 113 C PRO A 10 -5.447 15.053 -1.762 1.00 0.00 C ATOM 114 O PRO A 10 -6.205 15.863 -1.266 1.00 0.00 O ATOM 115 CB PRO A 10 -6.382 15.749 -3.998 1.00 0.00 C ATOM 116 CG PRO A 10 -7.643 14.912 -4.225 1.00 0.00 C ATOM 117 CD PRO A 10 -7.240 13.433 -4.145 1.00 0.00 C ATOM 0 HA PRO A 10 -4.338 15.067 -3.551 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -6.609 16.632 -3.401 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.978 16.101 -4.947 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.397 15.144 -3.473 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.082 15.137 -5.197 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.880 12.877 -3.460 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.309 12.943 -5.116 1.00 0.00 H new ATOM 125 N ASP A 11 -4.666 14.315 -1.021 1.00 0.00 N ATOM 126 CA ASP A 11 -4.693 14.457 0.462 1.00 0.00 C ATOM 127 C ASP A 11 -3.563 15.388 0.905 1.00 0.00 C ATOM 128 O ASP A 11 -2.718 15.021 1.697 1.00 0.00 O ATOM 129 CB ASP A 11 -4.505 13.083 1.109 1.00 0.00 C ATOM 130 CG ASP A 11 -5.575 12.122 0.588 1.00 0.00 C ATOM 131 OD1 ASP A 11 -6.651 12.097 1.163 1.00 0.00 O ATOM 132 OD2 ASP A 11 -5.300 11.428 -0.377 1.00 0.00 O ATOM 0 H ASP A 11 -4.011 13.620 -1.379 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.651 14.876 0.770 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.512 12.695 0.882 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.574 13.168 2.194 1.00 0.00 H new ATOM 137 N ILE A 12 -3.540 16.592 0.401 1.00 0.00 N ATOM 138 CA ILE A 12 -2.464 17.544 0.794 1.00 0.00 C ATOM 139 C ILE A 12 -2.471 17.720 2.314 1.00 0.00 C ATOM 140 O ILE A 12 -1.514 18.188 2.899 1.00 0.00 O ATOM 141 CB ILE A 12 -2.709 18.896 0.123 1.00 0.00 C ATOM 142 CG1 ILE A 12 -1.495 19.802 0.345 1.00 0.00 C ATOM 143 CG2 ILE A 12 -3.951 19.551 0.729 1.00 0.00 C ATOM 144 CD1 ILE A 12 -1.190 20.571 -0.942 1.00 0.00 C ATOM 0 H ILE A 12 -4.220 16.957 -0.266 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.498 17.152 0.477 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.863 18.748 -0.946 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.692 20.499 1.160 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.631 19.205 0.638 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.125 20.515 0.250 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -4.816 18.906 0.572 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.799 19.699 1.798 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.326 21.216 -0.784 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.975 19.866 -1.745 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.052 21.180 -1.215 1.00 0.00 H new ATOM 156 N ARG A 13 -3.544 17.350 2.958 1.00 0.00 N ATOM 157 CA ARG A 13 -3.610 17.498 4.440 1.00 0.00 C ATOM 158 C ARG A 13 -2.991 16.265 5.103 1.00 0.00 C ATOM 159 O ARG A 13 -1.875 16.300 5.581 1.00 0.00 O ATOM 160 CB ARG A 13 -5.072 17.633 4.874 1.00 0.00 C ATOM 161 CG ARG A 13 -5.700 18.842 4.180 1.00 0.00 C ATOM 162 CD ARG A 13 -6.894 18.385 3.340 1.00 0.00 C ATOM 163 NE ARG A 13 -7.976 17.896 4.240 1.00 0.00 N ATOM 164 CZ ARG A 13 -8.656 16.827 3.922 1.00 0.00 C ATOM 165 NH1 ARG A 13 -8.040 15.784 3.439 1.00 0.00 N ATOM 166 NH2 ARG A 13 -9.950 16.803 4.090 1.00 0.00 N ATOM 0 H ARG A 13 -4.377 16.952 2.523 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.058 18.388 4.742 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.623 16.728 4.620 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.132 17.750 5.956 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.022 19.573 4.921 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.963 19.334 3.546 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -7.260 19.210 2.729 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.589 17.593 2.656 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.186 18.396 5.104 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.028 15.804 3.310 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.570 14.949 3.190 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.430 17.619 4.470 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -10.481 15.968 3.842 1.00 0.00 H new ATOM 180 N THR A 14 -3.709 15.175 5.137 1.00 0.00 N ATOM 181 CA THR A 14 -3.159 13.942 5.770 1.00 0.00 C ATOM 182 C THR A 14 -3.752 12.709 5.084 1.00 0.00 C ATOM 183 O THR A 14 -4.911 12.687 4.718 1.00 0.00 O ATOM 184 CB THR A 14 -3.526 13.924 7.256 1.00 0.00 C ATOM 185 OG1 THR A 14 -3.030 12.732 7.849 1.00 0.00 O ATOM 186 CG2 THR A 14 -5.046 13.979 7.410 1.00 0.00 C ATOM 0 H THR A 14 -4.650 15.085 4.755 1.00 0.00 H new ATOM 0 HA THR A 14 -2.074 13.932 5.663 1.00 0.00 H new ATOM 0 HB THR A 14 -3.083 14.788 7.751 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.262 12.719 8.801 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.305 13.966 8.469 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.425 14.894 6.955 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.493 13.116 6.916 1.00 0.00 H new ATOM 194 N ALA A 15 -2.966 11.684 4.904 1.00 0.00 N ATOM 195 CA ALA A 15 -3.487 10.453 4.242 1.00 0.00 C ATOM 196 C ALA A 15 -3.873 9.425 5.309 1.00 0.00 C ATOM 197 O ALA A 15 -3.290 9.390 6.374 1.00 0.00 O ATOM 198 CB ALA A 15 -2.403 9.866 3.336 1.00 0.00 C ATOM 0 H ALA A 15 -1.987 11.644 5.186 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.364 10.703 3.645 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.782 8.966 2.851 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.127 10.598 2.577 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.526 9.615 3.933 1.00 0.00 H new ATOM 204 N PRO A 16 -4.850 8.615 4.986 1.00 0.00 N ATOM 205 CA PRO A 16 -5.353 7.557 5.903 1.00 0.00 C ATOM 206 C PRO A 16 -4.482 6.306 5.828 1.00 0.00 C ATOM 207 O PRO A 16 -4.880 5.235 6.242 1.00 0.00 O ATOM 208 CB PRO A 16 -6.744 7.284 5.347 1.00 0.00 C ATOM 209 CG PRO A 16 -6.738 7.713 3.876 1.00 0.00 C ATOM 210 CD PRO A 16 -5.558 8.675 3.675 1.00 0.00 C ATOM 0 HA PRO A 16 -5.348 7.850 6.953 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.994 6.227 5.438 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.497 7.839 5.906 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.639 6.845 3.225 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.678 8.201 3.616 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.915 8.359 2.854 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.896 9.685 3.444 1.00 0.00 H new ATOM 218 N LEU A 17 -3.298 6.429 5.307 1.00 0.00 N ATOM 219 CA LEU A 17 -2.406 5.250 5.206 1.00 0.00 C ATOM 220 C LEU A 17 -3.203 4.042 4.706 1.00 0.00 C ATOM 221 O LEU A 17 -3.360 3.060 5.403 1.00 0.00 O ATOM 222 CB LEU A 17 -1.810 4.938 6.580 1.00 0.00 C ATOM 223 CG LEU A 17 -0.584 5.821 6.819 1.00 0.00 C ATOM 224 CD1 LEU A 17 0.499 5.478 5.795 1.00 0.00 C ATOM 225 CD2 LEU A 17 -0.980 7.291 6.666 1.00 0.00 C ATOM 0 H LEU A 17 -2.909 7.300 4.945 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.601 5.467 4.504 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.553 5.112 7.358 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.530 3.886 6.636 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.201 5.648 7.825 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.373 6.107 5.965 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.780 4.430 5.900 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.117 5.652 4.789 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.108 7.922 6.836 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.361 7.462 5.659 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.753 7.537 7.394 1.00 0.00 H new ATOM 237 N THR A 18 -3.708 4.110 3.505 1.00 0.00 N ATOM 238 CA THR A 18 -4.495 2.966 2.964 1.00 0.00 C ATOM 239 C THR A 18 -3.550 1.964 2.298 1.00 0.00 C ATOM 240 O THR A 18 -3.966 1.121 1.529 1.00 0.00 O ATOM 241 CB THR A 18 -5.502 3.482 1.931 1.00 0.00 C ATOM 242 OG1 THR A 18 -4.800 4.035 0.826 1.00 0.00 O ATOM 243 CG2 THR A 18 -6.383 4.556 2.569 1.00 0.00 C ATOM 0 H THR A 18 -3.610 4.907 2.876 1.00 0.00 H new ATOM 0 HA THR A 18 -5.028 2.476 3.779 1.00 0.00 H new ATOM 0 HB THR A 18 -6.129 2.659 1.589 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.429 4.218 0.097 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.099 4.923 1.834 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.919 4.130 3.417 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.759 5.382 2.912 1.00 0.00 H new ATOM 251 N GLY A 19 -2.280 2.051 2.586 1.00 0.00 N ATOM 252 CA GLY A 19 -1.312 1.102 1.968 1.00 0.00 C ATOM 253 C GLY A 19 -0.707 0.207 3.051 1.00 0.00 C ATOM 254 O GLY A 19 -0.500 0.627 4.172 1.00 0.00 O ATOM 0 H GLY A 19 -1.872 2.737 3.221 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.814 0.492 1.217 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.524 1.653 1.456 1.00 0.00 H new ATOM 258 N THR A 20 -0.423 -1.024 2.725 1.00 0.00 N ATOM 259 CA THR A 20 0.168 -1.944 3.736 1.00 0.00 C ATOM 260 C THR A 20 1.158 -2.886 3.048 1.00 0.00 C ATOM 261 O THR A 20 0.817 -3.585 2.114 1.00 0.00 O ATOM 262 CB THR A 20 -0.944 -2.763 4.395 1.00 0.00 C ATOM 263 OG1 THR A 20 -2.145 -2.003 4.409 1.00 0.00 O ATOM 264 CG2 THR A 20 -0.542 -3.113 5.828 1.00 0.00 C ATOM 0 H THR A 20 -0.575 -1.432 1.803 1.00 0.00 H new ATOM 0 HA THR A 20 0.688 -1.362 4.497 1.00 0.00 H new ATOM 0 HB THR A 20 -1.102 -3.682 3.831 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.859 -2.527 4.829 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.335 -3.696 6.296 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.379 -3.696 5.815 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.383 -2.196 6.395 1.00 0.00 H new ATOM 272 N VAL A 21 2.381 -2.908 3.501 1.00 0.00 N ATOM 273 CA VAL A 21 3.392 -3.803 2.872 1.00 0.00 C ATOM 274 C VAL A 21 3.506 -5.094 3.684 1.00 0.00 C ATOM 275 O VAL A 21 3.529 -5.075 4.899 1.00 0.00 O ATOM 276 CB VAL A 21 4.747 -3.096 2.845 1.00 0.00 C ATOM 277 CG1 VAL A 21 5.727 -3.901 1.991 1.00 0.00 C ATOM 278 CG2 VAL A 21 4.578 -1.698 2.242 1.00 0.00 C ATOM 0 H VAL A 21 2.724 -2.345 4.279 1.00 0.00 H new ATOM 0 HA VAL A 21 3.085 -4.042 1.854 1.00 0.00 H new ATOM 0 HB VAL A 21 5.134 -3.013 3.861 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.693 -3.396 1.972 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.847 -4.898 2.416 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.341 -3.984 0.975 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.543 -1.191 2.222 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.192 -1.784 1.226 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.879 -1.122 2.848 1.00 0.00 H new ATOM 288 N ASP A 22 3.580 -6.217 3.024 1.00 0.00 N ATOM 289 CA ASP A 22 3.692 -7.508 3.760 1.00 0.00 C ATOM 290 C ASP A 22 4.898 -8.290 3.236 1.00 0.00 C ATOM 291 O ASP A 22 4.902 -8.769 2.120 1.00 0.00 O ATOM 292 CB ASP A 22 2.420 -8.330 3.545 1.00 0.00 C ATOM 293 CG ASP A 22 1.542 -8.248 4.797 1.00 0.00 C ATOM 294 OD1 ASP A 22 1.937 -7.569 5.730 1.00 0.00 O ATOM 295 OD2 ASP A 22 0.490 -8.865 4.799 1.00 0.00 O ATOM 0 H ASP A 22 3.568 -6.297 2.007 1.00 0.00 H new ATOM 0 HA ASP A 22 3.821 -7.310 4.824 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.874 -7.955 2.679 1.00 0.00 H new ATOM 0 HB3 ASP A 22 2.676 -9.368 3.335 1.00 0.00 H new ATOM 300 N LEU A 23 5.923 -8.424 4.033 1.00 0.00 N ATOM 301 CA LEU A 23 7.127 -9.175 3.580 1.00 0.00 C ATOM 302 C LEU A 23 6.729 -10.610 3.230 1.00 0.00 C ATOM 303 O LEU A 23 6.587 -11.454 4.092 1.00 0.00 O ATOM 304 CB LEU A 23 8.169 -9.194 4.700 1.00 0.00 C ATOM 305 CG LEU A 23 9.150 -8.037 4.503 1.00 0.00 C ATOM 306 CD1 LEU A 23 8.385 -6.712 4.502 1.00 0.00 C ATOM 307 CD2 LEU A 23 10.169 -8.036 5.645 1.00 0.00 C ATOM 0 H LEU A 23 5.978 -8.045 4.979 1.00 0.00 H new ATOM 0 HA LEU A 23 7.549 -8.689 2.700 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.678 -9.108 5.669 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.704 -10.143 4.697 1.00 0.00 H new ATOM 0 HG LEU A 23 9.668 -8.157 3.551 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.085 -5.888 4.362 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.657 -6.713 3.690 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.867 -6.590 5.453 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.869 -7.212 5.507 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.650 -7.915 6.596 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.715 -8.980 5.647 1.00 0.00 H new ATOM 319 N GLY A 24 6.550 -10.895 1.969 1.00 0.00 N ATOM 320 CA GLY A 24 6.161 -12.276 1.564 1.00 0.00 C ATOM 321 C GLY A 24 5.455 -12.233 0.208 1.00 0.00 C ATOM 322 O GLY A 24 6.051 -12.483 -0.821 1.00 0.00 O ATOM 0 H GLY A 24 6.656 -10.231 1.202 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.045 -12.911 1.505 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.503 -12.714 2.314 1.00 0.00 H new ATOM 326 N SER A 25 4.189 -11.918 0.197 1.00 0.00 N ATOM 327 CA SER A 25 3.447 -11.859 -1.093 1.00 0.00 C ATOM 328 C SER A 25 1.990 -11.476 -0.826 1.00 0.00 C ATOM 329 O SER A 25 1.318 -12.079 -0.014 1.00 0.00 O ATOM 330 CB SER A 25 3.497 -13.228 -1.773 1.00 0.00 C ATOM 331 OG SER A 25 3.992 -14.191 -0.852 1.00 0.00 O ATOM 0 H SER A 25 3.637 -11.699 1.026 1.00 0.00 H new ATOM 0 HA SER A 25 3.906 -11.113 -1.742 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.502 -13.513 -2.116 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.138 -13.187 -2.654 1.00 0.00 H new ATOM 0 HG SER A 25 4.024 -15.070 -1.284 1.00 0.00 H new ATOM 337 N CYS A 26 1.495 -10.476 -1.504 1.00 0.00 N ATOM 338 CA CYS A 26 0.082 -10.056 -1.289 1.00 0.00 C ATOM 339 C CYS A 26 -0.816 -11.293 -1.247 1.00 0.00 C ATOM 340 O CYS A 26 -0.658 -12.214 -2.024 1.00 0.00 O ATOM 341 CB CYS A 26 -0.359 -9.142 -2.434 1.00 0.00 C ATOM 342 SG CYS A 26 -1.803 -8.177 -1.914 1.00 0.00 S ATOM 0 H CYS A 26 2.009 -9.932 -2.197 1.00 0.00 H new ATOM 0 HA CYS A 26 0.002 -9.517 -0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.456 -8.475 -2.715 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.603 -9.736 -3.315 1.00 0.00 H new ATOM 347 N ASN A 27 -1.760 -11.323 -0.347 1.00 0.00 N ATOM 348 CA ASN A 27 -2.668 -12.502 -0.256 1.00 0.00 C ATOM 349 C ASN A 27 -4.035 -12.139 -0.839 1.00 0.00 C ATOM 350 O ASN A 27 -4.278 -11.012 -1.224 1.00 0.00 O ATOM 351 CB ASN A 27 -2.831 -12.909 1.210 1.00 0.00 C ATOM 352 CG ASN A 27 -2.714 -14.429 1.334 1.00 0.00 C ATOM 353 OD1 ASN A 27 -3.141 -15.156 0.459 1.00 0.00 O ATOM 354 ND2 ASN A 27 -2.148 -14.943 2.391 1.00 0.00 N ATOM 0 H ASN A 27 -1.942 -10.582 0.330 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.242 -13.333 -0.818 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.069 -12.424 1.820 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.799 -12.576 1.585 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -2.064 -15.955 2.483 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -1.790 -14.333 3.125 1.00 0.00 H new ATOM 361 N ALA A 28 -4.931 -13.086 -0.908 1.00 0.00 N ATOM 362 CA ALA A 28 -6.281 -12.795 -1.466 1.00 0.00 C ATOM 363 C ALA A 28 -7.023 -11.837 -0.532 1.00 0.00 C ATOM 364 O ALA A 28 -6.711 -11.727 0.637 1.00 0.00 O ATOM 365 CB ALA A 28 -7.072 -14.099 -1.591 1.00 0.00 C ATOM 0 H ALA A 28 -4.786 -14.048 -0.602 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.177 -12.336 -2.449 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.060 -13.887 -1.999 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.544 -14.783 -2.255 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.176 -14.557 -0.607 1.00 0.00 H new ATOM 371 N GLY A 29 -8.004 -11.141 -1.039 1.00 0.00 N ATOM 372 CA GLY A 29 -8.765 -10.189 -0.180 1.00 0.00 C ATOM 373 C GLY A 29 -8.066 -8.829 -0.179 1.00 0.00 C ATOM 374 O GLY A 29 -8.600 -7.847 0.297 1.00 0.00 O ATOM 0 H GLY A 29 -8.311 -11.190 -2.010 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.785 -10.085 -0.550 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.833 -10.575 0.837 1.00 0.00 H new ATOM 378 N TRP A 30 -6.875 -8.763 -0.709 1.00 0.00 N ATOM 379 CA TRP A 30 -6.144 -7.466 -0.739 1.00 0.00 C ATOM 380 C TRP A 30 -6.179 -6.892 -2.156 1.00 0.00 C ATOM 381 O TRP A 30 -6.217 -7.618 -3.129 1.00 0.00 O ATOM 382 CB TRP A 30 -4.691 -7.688 -0.315 1.00 0.00 C ATOM 383 CG TRP A 30 -4.630 -7.914 1.162 1.00 0.00 C ATOM 384 CD1 TRP A 30 -4.926 -9.079 1.783 1.00 0.00 C ATOM 385 CD2 TRP A 30 -4.254 -6.974 2.211 1.00 0.00 C ATOM 386 NE1 TRP A 30 -4.757 -8.914 3.145 1.00 0.00 N ATOM 387 CE2 TRP A 30 -4.344 -7.635 3.459 1.00 0.00 C ATOM 388 CE3 TRP A 30 -3.849 -5.628 2.201 1.00 0.00 C ATOM 389 CZ2 TRP A 30 -4.042 -6.982 4.654 1.00 0.00 C ATOM 390 CZ3 TRP A 30 -3.545 -4.968 3.402 1.00 0.00 C ATOM 391 CH2 TRP A 30 -3.641 -5.644 4.627 1.00 0.00 C ATOM 0 H TRP A 30 -6.377 -9.552 -1.122 1.00 0.00 H new ATOM 0 HA TRP A 30 -6.620 -6.766 -0.052 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.275 -8.546 -0.842 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.086 -6.823 -0.586 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.242 -9.989 1.295 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.918 -9.648 3.834 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -3.771 -5.098 1.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.118 -7.508 5.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -3.235 -3.934 3.383 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.405 -5.131 5.548 1.00 0.00 H new ATOM 402 N GLU A 31 -6.167 -5.593 -2.281 1.00 0.00 N ATOM 403 CA GLU A 31 -6.199 -4.973 -3.636 1.00 0.00 C ATOM 404 C GLU A 31 -4.856 -4.294 -3.915 1.00 0.00 C ATOM 405 O GLU A 31 -4.634 -3.161 -3.539 1.00 0.00 O ATOM 406 CB GLU A 31 -7.319 -3.933 -3.695 1.00 0.00 C ATOM 407 CG GLU A 31 -8.658 -4.637 -3.918 1.00 0.00 C ATOM 408 CD GLU A 31 -9.030 -4.569 -5.400 1.00 0.00 C ATOM 409 OE1 GLU A 31 -8.137 -4.700 -6.222 1.00 0.00 O ATOM 410 OE2 GLU A 31 -10.201 -4.388 -5.690 1.00 0.00 O ATOM 0 H GLU A 31 -6.136 -4.934 -1.503 1.00 0.00 H new ATOM 0 HA GLU A 31 -6.380 -5.743 -4.385 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.347 -3.360 -2.768 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.130 -3.225 -4.502 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -8.593 -5.676 -3.596 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.434 -4.165 -3.315 1.00 0.00 H new ATOM 417 N LYS A 32 -3.960 -4.979 -4.573 1.00 0.00 N ATOM 418 CA LYS A 32 -2.633 -4.373 -4.876 1.00 0.00 C ATOM 419 C LYS A 32 -2.825 -2.931 -5.350 1.00 0.00 C ATOM 420 O LYS A 32 -3.642 -2.652 -6.206 1.00 0.00 O ATOM 421 CB LYS A 32 -1.942 -5.183 -5.975 1.00 0.00 C ATOM 422 CG LYS A 32 -0.646 -4.481 -6.388 1.00 0.00 C ATOM 423 CD LYS A 32 0.284 -5.487 -7.068 1.00 0.00 C ATOM 424 CE LYS A 32 -0.123 -5.649 -8.534 1.00 0.00 C ATOM 425 NZ LYS A 32 1.030 -6.181 -9.314 1.00 0.00 N ATOM 0 H LYS A 32 -4.090 -5.932 -4.913 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.017 -4.380 -3.977 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.725 -6.190 -5.618 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.603 -5.286 -6.836 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.866 -3.657 -7.067 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.158 -4.052 -5.513 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.317 -5.145 -7.002 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.233 -6.448 -6.557 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.973 -6.326 -8.614 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.440 -4.690 -8.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.957 -5.863 -10.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.919 -5.831 -8.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.020 -7.221 -9.284 1.00 0.00 H new ATOM 439 N CYS A 33 -2.078 -2.012 -4.802 1.00 0.00 N ATOM 440 CA CYS A 33 -2.217 -0.590 -5.223 1.00 0.00 C ATOM 441 C CYS A 33 -1.007 -0.190 -6.068 1.00 0.00 C ATOM 442 O CYS A 33 -1.005 0.830 -6.727 1.00 0.00 O ATOM 443 CB CYS A 33 -2.292 0.304 -3.984 1.00 0.00 C ATOM 444 SG CYS A 33 -3.772 1.341 -4.075 1.00 0.00 S ATOM 0 H CYS A 33 -1.378 -2.185 -4.081 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.127 -0.472 -5.811 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.319 -0.308 -3.082 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.401 0.929 -3.919 1.00 0.00 H new ATOM 449 N ALA A 34 0.025 -0.989 -6.054 1.00 0.00 N ATOM 450 CA ALA A 34 1.237 -0.658 -6.855 1.00 0.00 C ATOM 451 C ALA A 34 1.789 -1.934 -7.492 1.00 0.00 C ATOM 452 O ALA A 34 1.958 -2.942 -6.835 1.00 0.00 O ATOM 453 CB ALA A 34 2.298 -0.043 -5.942 1.00 0.00 C ATOM 0 H ALA A 34 0.081 -1.857 -5.522 1.00 0.00 H new ATOM 0 HA ALA A 34 0.974 0.054 -7.637 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.185 0.200 -6.527 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.904 0.866 -5.487 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.562 -0.755 -5.160 1.00 0.00 H new ATOM 459 N SER A 35 2.075 -1.901 -8.765 1.00 0.00 N ATOM 460 CA SER A 35 2.620 -3.114 -9.437 1.00 0.00 C ATOM 461 C SER A 35 3.697 -3.741 -8.550 1.00 0.00 C ATOM 462 O SER A 35 3.943 -4.929 -8.600 1.00 0.00 O ATOM 463 CB SER A 35 3.230 -2.722 -10.784 1.00 0.00 C ATOM 464 OG SER A 35 2.188 -2.459 -11.714 1.00 0.00 O ATOM 0 H SER A 35 1.955 -1.087 -9.368 1.00 0.00 H new ATOM 0 HA SER A 35 1.817 -3.833 -9.601 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.860 -1.840 -10.668 1.00 0.00 H new ATOM 0 HB3 SER A 35 3.869 -3.524 -11.154 1.00 0.00 H new ATOM 0 HG SER A 35 2.576 -2.206 -12.577 1.00 0.00 H new ATOM 470 N TYR A 36 4.338 -2.947 -7.737 1.00 0.00 N ATOM 471 CA TYR A 36 5.396 -3.492 -6.842 1.00 0.00 C ATOM 472 C TYR A 36 5.570 -2.557 -5.641 1.00 0.00 C ATOM 473 O TYR A 36 4.610 -2.025 -5.118 1.00 0.00 O ATOM 474 CB TYR A 36 6.714 -3.595 -7.615 1.00 0.00 C ATOM 475 CG TYR A 36 7.546 -4.722 -7.049 1.00 0.00 C ATOM 476 CD1 TYR A 36 7.381 -5.118 -5.716 1.00 0.00 C ATOM 477 CD2 TYR A 36 8.484 -5.374 -7.861 1.00 0.00 C ATOM 478 CE1 TYR A 36 8.154 -6.163 -5.195 1.00 0.00 C ATOM 479 CE2 TYR A 36 9.255 -6.419 -7.340 1.00 0.00 C ATOM 480 CZ TYR A 36 9.090 -6.814 -6.007 1.00 0.00 C ATOM 481 OH TYR A 36 9.852 -7.844 -5.493 1.00 0.00 O ATOM 0 H TYR A 36 4.174 -1.944 -7.654 1.00 0.00 H new ATOM 0 HA TYR A 36 5.108 -4.483 -6.491 1.00 0.00 H new ATOM 0 HB2 TYR A 36 6.515 -3.772 -8.672 1.00 0.00 H new ATOM 0 HB3 TYR A 36 7.262 -2.655 -7.547 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.657 -4.617 -5.090 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.612 -5.070 -8.889 1.00 0.00 H new ATOM 0 HE1 TYR A 36 8.028 -6.467 -4.166 1.00 0.00 H new ATOM 0 HE2 TYR A 36 9.978 -6.921 -7.966 1.00 0.00 H new ATOM 0 HH TYR A 36 10.451 -8.187 -6.189 1.00 0.00 H new ATOM 491 N TYR A 37 6.779 -2.350 -5.194 1.00 0.00 N ATOM 492 CA TYR A 37 6.995 -1.451 -4.027 1.00 0.00 C ATOM 493 C TYR A 37 8.491 -1.400 -3.699 1.00 0.00 C ATOM 494 O TYR A 37 9.237 -0.647 -4.291 1.00 0.00 O ATOM 495 CB TYR A 37 6.216 -1.990 -2.826 1.00 0.00 C ATOM 496 CG TYR A 37 6.499 -1.139 -1.613 1.00 0.00 C ATOM 497 CD1 TYR A 37 6.653 0.245 -1.751 1.00 0.00 C ATOM 498 CD2 TYR A 37 6.599 -1.735 -0.351 1.00 0.00 C ATOM 499 CE1 TYR A 37 6.909 1.035 -0.624 1.00 0.00 C ATOM 500 CE2 TYR A 37 6.855 -0.945 0.775 1.00 0.00 C ATOM 501 CZ TYR A 37 7.011 0.439 0.640 1.00 0.00 C ATOM 502 OH TYR A 37 7.263 1.217 1.751 1.00 0.00 O ATOM 0 H TYR A 37 7.624 -2.764 -5.586 1.00 0.00 H new ATOM 0 HA TYR A 37 6.644 -0.446 -4.262 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.148 -1.988 -3.043 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.500 -3.024 -2.631 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.574 0.703 -2.726 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.479 -2.803 -0.246 1.00 0.00 H new ATOM 0 HE1 TYR A 37 7.028 2.103 -0.729 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.932 -1.404 1.750 1.00 0.00 H new ATOM 0 HH TYR A 37 7.302 0.647 2.547 1.00 0.00 H new ATOM 512 N THR A 38 8.939 -2.199 -2.768 1.00 0.00 N ATOM 513 CA THR A 38 10.385 -2.195 -2.421 1.00 0.00 C ATOM 514 C THR A 38 11.043 -3.439 -3.020 1.00 0.00 C ATOM 515 O THR A 38 10.393 -4.254 -3.642 1.00 0.00 O ATOM 516 CB THR A 38 10.549 -2.205 -0.898 1.00 0.00 C ATOM 517 OG1 THR A 38 11.932 -2.251 -0.572 1.00 0.00 O ATOM 518 CG2 THR A 38 9.845 -3.429 -0.313 1.00 0.00 C ATOM 0 H THR A 38 8.365 -2.852 -2.235 1.00 0.00 H new ATOM 0 HA THR A 38 10.859 -1.299 -2.823 1.00 0.00 H new ATOM 0 HB THR A 38 10.106 -1.301 -0.480 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.038 -2.256 0.402 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.963 -3.434 0.771 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.784 -3.392 -0.562 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.284 -4.335 -0.730 1.00 0.00 H new ATOM 526 N ILE A 39 12.325 -3.591 -2.846 1.00 0.00 N ATOM 527 CA ILE A 39 13.014 -4.781 -3.416 1.00 0.00 C ATOM 528 C ILE A 39 12.708 -6.016 -2.565 1.00 0.00 C ATOM 529 O ILE A 39 13.091 -7.119 -2.901 1.00 0.00 O ATOM 530 CB ILE A 39 14.523 -4.537 -3.435 1.00 0.00 C ATOM 531 CG1 ILE A 39 14.862 -3.529 -4.536 1.00 0.00 C ATOM 532 CG2 ILE A 39 15.249 -5.855 -3.710 1.00 0.00 C ATOM 533 CD1 ILE A 39 15.845 -2.491 -3.993 1.00 0.00 C ATOM 0 H ILE A 39 12.925 -2.944 -2.335 1.00 0.00 H new ATOM 0 HA ILE A 39 12.658 -4.948 -4.433 1.00 0.00 H new ATOM 0 HB ILE A 39 14.840 -4.142 -2.470 1.00 0.00 H new ATOM 0 HG12 ILE A 39 15.297 -4.043 -5.393 1.00 0.00 H new ATOM 0 HG13 ILE A 39 13.954 -3.038 -4.886 1.00 0.00 H new ATOM 0 HG21 ILE A 39 16.325 -5.682 -3.724 1.00 0.00 H new ATOM 0 HG22 ILE A 39 15.007 -6.574 -2.927 1.00 0.00 H new ATOM 0 HG23 ILE A 39 14.933 -6.250 -4.675 1.00 0.00 H new ATOM 0 HD11 ILE A 39 16.086 -1.773 -4.777 1.00 0.00 H new ATOM 0 HD12 ILE A 39 15.394 -1.969 -3.149 1.00 0.00 H new ATOM 0 HD13 ILE A 39 16.757 -2.990 -3.665 1.00 0.00 H new ATOM 545 N ILE A 40 12.029 -5.846 -1.465 1.00 0.00 N ATOM 546 CA ILE A 40 11.716 -7.021 -0.604 1.00 0.00 C ATOM 547 C ILE A 40 10.306 -6.884 -0.029 1.00 0.00 C ATOM 548 O ILE A 40 10.023 -7.351 1.056 1.00 0.00 O ATOM 549 CB ILE A 40 12.727 -7.094 0.541 1.00 0.00 C ATOM 550 CG1 ILE A 40 12.590 -8.441 1.256 1.00 0.00 C ATOM 551 CG2 ILE A 40 12.458 -5.962 1.535 1.00 0.00 C ATOM 552 CD1 ILE A 40 13.964 -8.906 1.738 1.00 0.00 C ATOM 0 H ILE A 40 11.679 -4.950 -1.126 1.00 0.00 H new ATOM 0 HA ILE A 40 11.772 -7.930 -1.203 1.00 0.00 H new ATOM 0 HB ILE A 40 13.736 -6.994 0.141 1.00 0.00 H new ATOM 0 HG12 ILE A 40 11.909 -8.348 2.102 1.00 0.00 H new ATOM 0 HG13 ILE A 40 12.160 -9.181 0.581 1.00 0.00 H new ATOM 0 HG21 ILE A 40 13.179 -6.015 2.351 1.00 0.00 H new ATOM 0 HG22 ILE A 40 12.554 -5.002 1.028 1.00 0.00 H new ATOM 0 HG23 ILE A 40 11.449 -6.062 1.936 1.00 0.00 H new ATOM 0 HD11 ILE A 40 13.866 -9.865 2.247 1.00 0.00 H new ATOM 0 HD12 ILE A 40 14.632 -9.016 0.883 1.00 0.00 H new ATOM 0 HD13 ILE A 40 14.376 -8.170 2.428 1.00 0.00 H new ATOM 564 N ALA A 41 9.415 -6.252 -0.743 1.00 0.00 N ATOM 565 CA ALA A 41 8.026 -6.100 -0.218 1.00 0.00 C ATOM 566 C ALA A 41 7.105 -5.546 -1.306 1.00 0.00 C ATOM 567 O ALA A 41 7.544 -5.125 -2.357 1.00 0.00 O ATOM 568 CB ALA A 41 8.036 -5.141 0.973 1.00 0.00 C ATOM 0 H ALA A 41 9.585 -5.837 -1.659 1.00 0.00 H new ATOM 0 HA ALA A 41 7.657 -7.077 0.095 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.023 -5.028 1.358 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.680 -5.541 1.757 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.413 -4.169 0.654 1.00 0.00 H new ATOM 574 N ASP A 42 5.823 -5.543 -1.051 1.00 0.00 N ATOM 575 CA ASP A 42 4.854 -5.016 -2.053 1.00 0.00 C ATOM 576 C ASP A 42 3.866 -4.085 -1.353 1.00 0.00 C ATOM 577 O ASP A 42 3.693 -4.137 -0.152 1.00 0.00 O ATOM 578 CB ASP A 42 4.094 -6.181 -2.693 1.00 0.00 C ATOM 579 CG ASP A 42 3.910 -5.911 -4.188 1.00 0.00 C ATOM 580 OD1 ASP A 42 4.784 -6.290 -4.949 1.00 0.00 O ATOM 581 OD2 ASP A 42 2.899 -5.330 -4.544 1.00 0.00 O ATOM 0 H ASP A 42 5.404 -5.885 -0.186 1.00 0.00 H new ATOM 0 HA ASP A 42 5.390 -4.467 -2.828 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.642 -7.111 -2.546 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.123 -6.303 -2.213 1.00 0.00 H new ATOM 586 N CYS A 43 3.225 -3.228 -2.093 1.00 0.00 N ATOM 587 CA CYS A 43 2.256 -2.288 -1.469 1.00 0.00 C ATOM 588 C CYS A 43 0.829 -2.713 -1.824 1.00 0.00 C ATOM 589 O CYS A 43 0.329 -2.419 -2.892 1.00 0.00 O ATOM 590 CB CYS A 43 2.519 -0.878 -1.994 1.00 0.00 C ATOM 591 SG CYS A 43 3.794 -0.083 -0.984 1.00 0.00 S ATOM 0 H CYS A 43 3.330 -3.137 -3.104 1.00 0.00 H new ATOM 0 HA CYS A 43 2.374 -2.303 -0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.839 -0.920 -3.035 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.601 -0.291 -1.967 1.00 0.00 H new ATOM 596 N CYS A 44 0.168 -3.404 -0.934 1.00 0.00 N ATOM 597 CA CYS A 44 -1.225 -3.848 -1.219 1.00 0.00 C ATOM 598 C CYS A 44 -2.199 -3.061 -0.339 1.00 0.00 C ATOM 599 O CYS A 44 -1.863 -2.635 0.748 1.00 0.00 O ATOM 600 CB CYS A 44 -1.356 -5.341 -0.914 1.00 0.00 C ATOM 601 SG CYS A 44 -1.373 -6.277 -2.467 1.00 0.00 S ATOM 0 H CYS A 44 0.533 -3.680 -0.022 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.457 -3.670 -2.269 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.526 -5.669 -0.288 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.272 -5.529 -0.353 1.00 0.00 H new ATOM 606 N ARG A 45 -3.405 -2.866 -0.799 1.00 0.00 N ATOM 607 CA ARG A 45 -4.396 -2.106 0.014 1.00 0.00 C ATOM 608 C ARG A 45 -5.600 -3.002 0.318 1.00 0.00 C ATOM 609 O ARG A 45 -6.468 -3.191 -0.509 1.00 0.00 O ATOM 610 CB ARG A 45 -4.860 -0.875 -0.767 1.00 0.00 C ATOM 611 CG ARG A 45 -5.909 -0.117 0.051 1.00 0.00 C ATOM 612 CD ARG A 45 -7.266 -0.209 -0.649 1.00 0.00 C ATOM 613 NE ARG A 45 -7.154 0.348 -2.026 1.00 0.00 N ATOM 614 CZ ARG A 45 -8.187 0.920 -2.584 1.00 0.00 C ATOM 615 NH1 ARG A 45 -9.257 0.221 -2.847 1.00 0.00 N ATOM 616 NH2 ARG A 45 -8.147 2.191 -2.877 1.00 0.00 N ATOM 0 H ARG A 45 -3.746 -3.199 -1.701 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.933 -1.789 0.949 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.011 -0.226 -0.981 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.280 -1.177 -1.726 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.976 -0.537 1.055 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.615 0.927 0.162 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.596 -1.247 -0.691 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.017 0.341 -0.083 1.00 0.00 H new ATOM 0 HE ARG A 45 -6.271 0.283 -2.533 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.287 -0.772 -2.617 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -10.064 0.668 -3.283 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -7.310 2.736 -2.670 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -8.953 2.639 -3.313 1.00 0.00 H new ATOM 630 N LYS A 46 -5.656 -3.553 1.499 1.00 0.00 N ATOM 631 CA LYS A 46 -6.802 -4.436 1.856 1.00 0.00 C ATOM 632 C LYS A 46 -8.108 -3.799 1.376 1.00 0.00 C ATOM 633 O LYS A 46 -8.284 -2.599 1.440 1.00 0.00 O ATOM 634 CB LYS A 46 -6.851 -4.617 3.376 1.00 0.00 C ATOM 635 CG LYS A 46 -7.799 -5.768 3.722 1.00 0.00 C ATOM 636 CD LYS A 46 -8.486 -5.478 5.058 1.00 0.00 C ATOM 637 CE LYS A 46 -8.365 -6.698 5.970 1.00 0.00 C ATOM 638 NZ LYS A 46 -8.586 -6.285 7.386 1.00 0.00 N ATOM 0 H LYS A 46 -4.958 -3.430 2.232 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.675 -5.407 1.377 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -5.853 -4.826 3.761 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.190 -3.697 3.852 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -8.545 -5.888 2.936 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -7.245 -6.705 3.782 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -8.029 -4.609 5.533 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.536 -5.236 4.894 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -9.096 -7.454 5.682 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.379 -7.150 5.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -8.504 -7.115 8.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.873 -5.578 7.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -9.536 -5.873 7.483 1.00 0.00 H new ATOM 652 N LYS A 47 -9.025 -4.593 0.896 1.00 0.00 N ATOM 653 CA LYS A 47 -10.317 -4.034 0.413 1.00 0.00 C ATOM 654 C LYS A 47 -10.979 -3.231 1.535 1.00 0.00 C ATOM 655 O LYS A 47 -10.572 -3.296 2.679 1.00 0.00 O ATOM 656 CB LYS A 47 -11.242 -5.177 -0.011 1.00 0.00 C ATOM 657 CG LYS A 47 -10.806 -5.706 -1.379 1.00 0.00 C ATOM 658 CD LYS A 47 -11.305 -7.142 -1.553 1.00 0.00 C ATOM 659 CE LYS A 47 -12.390 -7.180 -2.630 1.00 0.00 C ATOM 660 NZ LYS A 47 -11.820 -6.708 -3.925 1.00 0.00 N ATOM 0 H LYS A 47 -8.934 -5.606 0.818 1.00 0.00 H new ATOM 0 HA LYS A 47 -10.132 -3.381 -0.440 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -11.210 -5.978 0.728 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -12.273 -4.827 -0.057 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -11.206 -5.072 -2.170 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -9.720 -5.674 -1.464 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -10.478 -7.794 -1.833 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -11.701 -7.517 -0.609 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -12.775 -8.194 -2.738 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -13.230 -6.549 -2.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -12.241 -7.248 -4.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -12.031 -5.697 -4.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -10.790 -6.849 -3.923 1.00 0.00 H new ATOM 674 N LYS A 48 -11.995 -2.477 1.220 1.00 0.00 N ATOM 675 CA LYS A 48 -12.681 -1.672 2.269 1.00 0.00 C ATOM 676 C LYS A 48 -11.652 -0.816 3.010 1.00 0.00 C ATOM 677 O LYS A 48 -11.884 -0.382 4.121 1.00 0.00 O ATOM 678 CB LYS A 48 -13.372 -2.612 3.262 1.00 0.00 C ATOM 679 CG LYS A 48 -14.094 -3.721 2.496 1.00 0.00 C ATOM 680 CD LYS A 48 -14.365 -4.897 3.436 1.00 0.00 C ATOM 681 CE LYS A 48 -13.271 -5.952 3.263 1.00 0.00 C ATOM 682 NZ LYS A 48 -12.228 -5.763 4.310 1.00 0.00 N ATOM 0 H LYS A 48 -12.380 -2.383 0.280 1.00 0.00 H new ATOM 0 HA LYS A 48 -13.424 -1.025 1.803 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -12.638 -3.044 3.942 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -14.083 -2.055 3.872 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -15.032 -3.344 2.088 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -13.488 -4.049 1.652 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -14.391 -4.551 4.469 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -15.341 -5.331 3.220 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -13.700 -6.951 3.338 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -12.825 -5.870 2.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -11.638 -6.618 4.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -11.632 -4.948 4.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -12.685 -5.592 5.228 1.00 0.00 H new