USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 ILE N :NH3+ 143:sc=-0.000654 (180deg=-0.22) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0678 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -2.97! X(o=-3!,f=-2.7) USER MOD Single : A 16 SER OG : rot 87:sc= 1.07 USER MOD Single : A 18 ASN : amide:sc= -0.0529 K(o=-0.053,f=-0.81) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -0.075 2.643 1.120 1.00 0.00 N ATOM 2 CA ILE A 1 0.455 3.029 -0.181 1.00 0.00 C ATOM 3 C ILE A 1 1.777 2.326 -0.468 1.00 0.00 C ATOM 4 O ILE A 1 2.665 2.279 0.384 1.00 0.00 O ATOM 5 CB ILE A 1 0.667 4.552 -0.274 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.099 4.944 -1.689 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.700 5.006 0.746 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.007 4.822 -2.714 1.00 0.00 C ATOM 0 H1 ILE A 1 -0.527 3.465 1.569 1.00 0.00 H new ATOM 0 H2 ILE A 1 -0.777 1.886 0.998 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.700 2.302 1.723 1.00 0.00 H new ATOM 0 HA ILE A 1 -0.283 2.726 -0.923 1.00 0.00 H new ATOM 0 HB ILE A 1 -0.277 5.049 -0.052 1.00 0.00 H new ATOM 0 HG12 ILE A 1 1.461 5.972 -1.678 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.936 4.314 -1.992 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.839 6.084 0.668 1.00 0.00 H new ATOM 0 HG22 ILE A 1 1.355 4.756 1.749 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.648 4.503 0.553 1.00 0.00 H new ATOM 0 HD11 ILE A 1 0.371 5.116 -3.693 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.354 3.789 -2.754 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.836 5.473 -2.434 1.00 0.00 H new ATOM 20 N SER A 2 1.902 1.780 -1.673 1.00 0.00 N ATOM 21 CA SER A 2 3.116 1.077 -2.072 1.00 0.00 C ATOM 22 C SER A 2 4.199 2.062 -2.501 1.00 0.00 C ATOM 23 O SER A 2 3.926 3.241 -2.726 1.00 0.00 O ATOM 24 CB SER A 2 2.815 0.103 -3.213 1.00 0.00 C ATOM 25 OG SER A 2 3.941 -0.707 -3.503 1.00 0.00 O ATOM 0 H SER A 2 1.178 1.811 -2.390 1.00 0.00 H new ATOM 0 HA SER A 2 3.481 0.516 -1.211 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.969 -0.529 -2.942 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.525 0.660 -4.104 1.00 0.00 H new ATOM 0 HG SER A 2 3.722 -1.322 -4.234 1.00 0.00 H new ATOM 31 N ILE A 3 5.428 1.569 -2.612 1.00 0.00 N ATOM 32 CA ILE A 3 6.552 2.404 -3.014 1.00 0.00 C ATOM 33 C ILE A 3 6.729 2.396 -4.529 1.00 0.00 C ATOM 34 O ILE A 3 6.434 1.401 -5.193 1.00 0.00 O ATOM 35 CB ILE A 3 7.864 1.941 -2.353 1.00 0.00 C ATOM 36 CG1 ILE A 3 7.663 1.754 -0.848 1.00 0.00 C ATOM 37 CG2 ILE A 3 8.976 2.942 -2.625 1.00 0.00 C ATOM 38 CD1 ILE A 3 7.315 3.035 -0.121 1.00 0.00 C ATOM 0 H ILE A 3 5.670 0.595 -2.429 1.00 0.00 H new ATOM 0 HA ILE A 3 6.326 3.417 -2.682 1.00 0.00 H new ATOM 0 HB ILE A 3 8.153 0.982 -2.784 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.869 1.025 -0.683 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.573 1.337 -0.417 1.00 0.00 H new ATOM 0 HG21 ILE A 3 9.897 2.601 -2.151 1.00 0.00 H new ATOM 0 HG22 ILE A 3 9.132 3.029 -3.700 1.00 0.00 H new ATOM 0 HG23 ILE A 3 8.698 3.914 -2.219 1.00 0.00 H new ATOM 0 HD11 ILE A 3 7.187 2.827 0.941 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.119 3.759 -0.255 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.388 3.443 -0.525 1.00 0.00 H new ATOM 50 N ASP A 4 7.213 3.508 -5.069 1.00 0.00 N ATOM 51 CA ASP A 4 7.432 3.629 -6.506 1.00 0.00 C ATOM 52 C ASP A 4 8.595 2.748 -6.953 1.00 0.00 C ATOM 53 O ASP A 4 9.480 2.402 -6.171 1.00 0.00 O ATOM 54 CB ASP A 4 7.705 5.086 -6.882 1.00 0.00 C ATOM 55 CG ASP A 4 9.177 5.440 -6.796 1.00 0.00 C ATOM 56 OD1 ASP A 4 9.828 5.037 -5.809 1.00 0.00 O ATOM 57 OD2 ASP A 4 9.678 6.118 -7.716 1.00 0.00 O ATOM 0 H ASP A 4 7.462 4.340 -4.533 1.00 0.00 H new ATOM 0 HA ASP A 4 6.529 3.295 -7.016 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.349 5.269 -7.896 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.137 5.741 -6.221 1.00 0.00 H new ATOM 62 N PRO A 5 8.594 2.376 -8.242 1.00 0.00 N ATOM 63 CA PRO A 5 9.641 1.531 -8.823 1.00 0.00 C ATOM 64 C PRO A 5 10.978 2.257 -8.932 1.00 0.00 C ATOM 65 O PRO A 5 11.064 3.475 -8.774 1.00 0.00 O ATOM 66 CB PRO A 5 9.098 1.198 -10.215 1.00 0.00 C ATOM 67 CG PRO A 5 8.175 2.322 -10.539 1.00 0.00 C ATOM 68 CD PRO A 5 7.570 2.752 -9.231 1.00 0.00 C ATOM 0 HA PRO A 5 9.843 0.653 -8.209 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.903 1.123 -10.946 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.574 0.242 -10.218 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.713 3.145 -11.009 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.403 2.004 -11.240 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.369 3.823 -9.214 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.623 2.247 -9.041 1.00 0.00 H new ATOM 76 N PRO A 6 12.045 1.494 -9.210 1.00 0.00 N ATOM 77 CA PRO A 6 13.397 2.045 -9.348 1.00 0.00 C ATOM 78 C PRO A 6 13.552 2.892 -10.606 1.00 0.00 C ATOM 79 O PRO A 6 12.632 2.989 -11.419 1.00 0.00 O ATOM 80 CB PRO A 6 14.281 0.798 -9.431 1.00 0.00 C ATOM 81 CG PRO A 6 13.384 -0.269 -9.956 1.00 0.00 C ATOM 82 CD PRO A 6 12.015 0.036 -9.411 1.00 0.00 C ATOM 0 HA PRO A 6 13.652 2.711 -8.524 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.132 0.960 -10.092 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.683 0.532 -8.453 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.378 -0.273 -11.046 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.721 -1.255 -9.636 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.230 -0.257 -10.108 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.827 -0.495 -8.478 1.00 0.00 H new ATOM 90 N CYS A 7 14.722 3.504 -10.762 1.00 0.00 N ATOM 91 CA CYS A 7 14.998 4.343 -11.921 1.00 0.00 C ATOM 92 C CYS A 7 15.323 3.491 -13.145 1.00 0.00 C ATOM 93 O CYS A 7 15.328 2.262 -13.074 1.00 0.00 O ATOM 94 CB CYS A 7 16.161 5.292 -11.624 1.00 0.00 C ATOM 95 SG CYS A 7 15.654 6.882 -10.894 1.00 0.00 S ATOM 0 H CYS A 7 15.494 3.434 -10.099 1.00 0.00 H new ATOM 0 HA CYS A 7 14.104 4.929 -12.135 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.855 4.797 -10.945 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.704 5.486 -12.549 1.00 0.00 H new ATOM 100 N ARG A 8 15.592 4.153 -14.265 1.00 0.00 N ATOM 101 CA ARG A 8 15.917 3.457 -15.504 1.00 0.00 C ATOM 102 C ARG A 8 17.059 2.468 -15.289 1.00 0.00 C ATOM 103 O ARG A 8 17.655 2.416 -14.213 1.00 0.00 O ATOM 104 CB ARG A 8 16.296 4.461 -16.594 1.00 0.00 C ATOM 105 CG ARG A 8 15.099 5.065 -17.309 1.00 0.00 C ATOM 106 CD ARG A 8 15.528 5.916 -18.494 1.00 0.00 C ATOM 107 NE ARG A 8 16.295 5.147 -19.471 1.00 0.00 N ATOM 108 CZ ARG A 8 15.758 4.233 -20.271 1.00 0.00 C ATOM 109 NH1 ARG A 8 14.459 3.975 -20.211 1.00 0.00 N ATOM 110 NH2 ARG A 8 16.522 3.574 -21.134 1.00 0.00 N ATOM 0 H ARG A 8 15.591 5.170 -14.340 1.00 0.00 H new ATOM 0 HA ARG A 8 15.034 2.902 -15.822 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.885 5.263 -16.149 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.934 3.966 -17.326 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.439 4.268 -17.652 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.526 5.675 -16.610 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.646 6.337 -18.976 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.129 6.754 -18.140 1.00 0.00 H new ATOM 0 HE ARG A 8 17.297 5.322 -19.543 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.869 4.479 -19.549 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.050 3.272 -20.827 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.522 3.770 -21.183 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.109 2.872 -21.748 1.00 0.00 H new ATOM 124 N PHE A 9 17.359 1.685 -16.321 1.00 0.00 N ATOM 125 CA PHE A 9 18.428 0.696 -16.244 1.00 0.00 C ATOM 126 C PHE A 9 19.752 1.355 -15.867 1.00 0.00 C ATOM 127 O PHE A 9 20.286 2.175 -16.615 1.00 0.00 O ATOM 128 CB PHE A 9 18.572 -0.034 -17.581 1.00 0.00 C ATOM 129 CG PHE A 9 19.703 -1.022 -17.605 1.00 0.00 C ATOM 130 CD1 PHE A 9 19.862 -1.939 -16.579 1.00 0.00 C ATOM 131 CD2 PHE A 9 20.608 -1.033 -18.655 1.00 0.00 C ATOM 132 CE1 PHE A 9 20.902 -2.849 -16.599 1.00 0.00 C ATOM 133 CE2 PHE A 9 21.649 -1.941 -18.680 1.00 0.00 C ATOM 134 CZ PHE A 9 21.798 -2.850 -17.650 1.00 0.00 C ATOM 0 H PHE A 9 16.877 1.716 -17.219 1.00 0.00 H new ATOM 0 HA PHE A 9 18.167 -0.025 -15.469 1.00 0.00 H new ATOM 0 HB2 PHE A 9 17.641 -0.554 -17.804 1.00 0.00 H new ATOM 0 HB3 PHE A 9 18.724 0.700 -18.372 1.00 0.00 H new ATOM 0 HD1 PHE A 9 19.165 -1.943 -15.754 1.00 0.00 H new ATOM 0 HD2 PHE A 9 20.498 -0.324 -19.462 1.00 0.00 H new ATOM 0 HE1 PHE A 9 21.014 -3.559 -15.793 1.00 0.00 H new ATOM 0 HE2 PHE A 9 22.346 -1.940 -19.505 1.00 0.00 H new ATOM 0 HZ PHE A 9 22.613 -3.559 -17.667 1.00 0.00 H new ATOM 144 N CYS A 10 20.275 0.991 -14.701 1.00 0.00 N ATOM 145 CA CYS A 10 21.535 1.546 -14.222 1.00 0.00 C ATOM 146 C CYS A 10 21.406 3.044 -13.963 1.00 0.00 C ATOM 147 O CYS A 10 22.373 3.794 -14.101 1.00 0.00 O ATOM 148 CB CYS A 10 22.650 1.287 -15.237 1.00 0.00 C ATOM 149 SG CYS A 10 23.488 -0.317 -15.028 1.00 0.00 S ATOM 0 H CYS A 10 19.846 0.314 -14.070 1.00 0.00 H new ATOM 0 HA CYS A 10 21.786 1.053 -13.283 1.00 0.00 H new ATOM 0 HB2 CYS A 10 22.231 1.338 -16.242 1.00 0.00 H new ATOM 0 HB3 CYS A 10 23.390 2.084 -15.160 1.00 0.00 H new ATOM 154 N TYR A 11 20.207 3.473 -13.586 1.00 0.00 N ATOM 155 CA TYR A 11 19.950 4.881 -13.309 1.00 0.00 C ATOM 156 C TYR A 11 19.568 5.089 -11.847 1.00 0.00 C ATOM 157 O TYR A 11 19.371 4.128 -11.102 1.00 0.00 O ATOM 158 CB TYR A 11 18.838 5.407 -14.218 1.00 0.00 C ATOM 159 CG TYR A 11 19.335 5.911 -15.554 1.00 0.00 C ATOM 160 CD1 TYR A 11 20.253 5.179 -16.297 1.00 0.00 C ATOM 161 CD2 TYR A 11 18.888 7.120 -16.073 1.00 0.00 C ATOM 162 CE1 TYR A 11 20.710 5.636 -17.518 1.00 0.00 C ATOM 163 CE2 TYR A 11 19.339 7.584 -17.293 1.00 0.00 C ATOM 164 CZ TYR A 11 20.250 6.839 -18.012 1.00 0.00 C ATOM 165 OH TYR A 11 20.703 7.299 -19.227 1.00 0.00 O ATOM 0 H TYR A 11 19.397 2.865 -13.465 1.00 0.00 H new ATOM 0 HA TYR A 11 20.866 5.436 -13.508 1.00 0.00 H new ATOM 0 HB2 TYR A 11 18.112 4.612 -14.387 1.00 0.00 H new ATOM 0 HB3 TYR A 11 18.314 6.214 -13.707 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.615 4.237 -15.913 1.00 0.00 H new ATOM 0 HD2 TYR A 11 18.175 7.707 -15.513 1.00 0.00 H new ATOM 0 HE1 TYR A 11 21.424 5.054 -18.083 1.00 0.00 H new ATOM 0 HE2 TYR A 11 18.980 8.525 -17.682 1.00 0.00 H new ATOM 0 HH TYR A 11 20.280 8.160 -19.429 1.00 0.00 H new ATOM 175 N HIS A 12 19.464 6.351 -11.443 1.00 0.00 N ATOM 176 CA HIS A 12 19.104 6.686 -10.069 1.00 0.00 C ATOM 177 C HIS A 12 18.710 8.156 -9.955 1.00 0.00 C ATOM 178 O HIS A 12 19.173 8.994 -10.728 1.00 0.00 O ATOM 179 CB HIS A 12 20.269 6.384 -9.126 1.00 0.00 C ATOM 180 CG HIS A 12 21.450 7.282 -9.325 1.00 0.00 C ATOM 181 ND1 HIS A 12 22.699 6.817 -9.680 1.00 0.00 N ATOM 182 CD2 HIS A 12 21.568 8.627 -9.219 1.00 0.00 C ATOM 183 CE1 HIS A 12 23.533 7.836 -9.781 1.00 0.00 C ATOM 184 NE2 HIS A 12 22.872 8.946 -9.507 1.00 0.00 N ATOM 0 H HIS A 12 19.624 7.158 -12.046 1.00 0.00 H new ATOM 0 HA HIS A 12 18.248 6.074 -9.784 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.924 6.474 -8.096 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.582 5.350 -9.268 1.00 0.00 H new ATOM 0 HD2 HIS A 12 20.782 9.320 -8.957 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.579 7.772 -10.043 1.00 0.00 H new ATOM 0 HE2 HIS A 12 23.266 9.887 -9.509 1.00 0.00 H new ATOM 192 N ARG A 13 17.852 8.459 -8.986 1.00 0.00 N ATOM 193 CA ARG A 13 17.394 9.827 -8.772 1.00 0.00 C ATOM 194 C ARG A 13 18.512 10.690 -8.193 1.00 0.00 C ATOM 195 O ARG A 13 19.050 10.393 -7.127 1.00 0.00 O ATOM 196 CB ARG A 13 16.186 9.841 -7.834 1.00 0.00 C ATOM 197 CG ARG A 13 14.852 9.763 -8.558 1.00 0.00 C ATOM 198 CD ARG A 13 13.685 9.876 -7.590 1.00 0.00 C ATOM 199 NE ARG A 13 13.831 8.976 -6.449 1.00 0.00 N ATOM 200 CZ ARG A 13 13.571 7.674 -6.501 1.00 0.00 C ATOM 201 NH1 ARG A 13 13.153 7.124 -7.633 1.00 0.00 N ATOM 202 NH2 ARG A 13 13.728 6.921 -5.420 1.00 0.00 N ATOM 0 H ARG A 13 17.460 7.776 -8.337 1.00 0.00 H new ATOM 0 HA ARG A 13 17.101 10.242 -9.737 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.264 9.002 -7.142 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.212 10.751 -7.235 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.791 10.561 -9.298 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.786 8.820 -9.101 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.608 10.903 -7.234 1.00 0.00 H new ATOM 0 HD3 ARG A 13 12.756 9.650 -8.114 1.00 0.00 H new ATOM 0 HE ARG A 13 14.150 9.369 -5.563 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.031 7.701 -8.465 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.954 6.124 -7.671 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.049 7.341 -4.548 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.528 5.922 -5.461 1.00 0.00 H new ATOM 216 N ASP A 14 18.855 11.759 -8.904 1.00 0.00 N ATOM 217 CA ASP A 14 19.907 12.665 -8.461 1.00 0.00 C ATOM 218 C ASP A 14 19.354 13.710 -7.496 1.00 0.00 C ATOM 219 O ASP A 14 18.170 13.697 -7.163 1.00 0.00 O ATOM 220 CB ASP A 14 20.555 13.355 -9.663 1.00 0.00 C ATOM 221 CG ASP A 14 19.628 14.355 -10.325 1.00 0.00 C ATOM 222 OD1 ASP A 14 18.576 13.932 -10.848 1.00 0.00 O ATOM 223 OD2 ASP A 14 19.954 15.560 -10.322 1.00 0.00 O ATOM 0 H ASP A 14 18.420 12.019 -9.789 1.00 0.00 H new ATOM 0 HA ASP A 14 20.662 12.078 -7.938 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.463 13.864 -9.340 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.854 12.602 -10.393 1.00 0.00 H new ATOM 228 N GLY A 15 20.222 14.614 -7.050 1.00 0.00 N ATOM 229 CA GLY A 15 19.802 15.652 -6.127 1.00 0.00 C ATOM 230 C GLY A 15 18.667 16.493 -6.677 1.00 0.00 C ATOM 231 O GLY A 15 17.943 17.142 -5.922 1.00 0.00 O ATOM 0 H GLY A 15 21.207 14.646 -7.311 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.489 15.194 -5.188 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.651 16.297 -5.900 1.00 0.00 H new ATOM 235 N SER A 16 18.511 16.483 -7.997 1.00 0.00 N ATOM 236 CA SER A 16 17.459 17.255 -8.649 1.00 0.00 C ATOM 237 C SER A 16 16.149 16.474 -8.675 1.00 0.00 C ATOM 238 O SER A 16 15.067 17.056 -8.735 1.00 0.00 O ATOM 239 CB SER A 16 17.876 17.622 -10.075 1.00 0.00 C ATOM 240 OG SER A 16 19.201 18.124 -10.105 1.00 0.00 O ATOM 0 H SER A 16 19.100 15.949 -8.636 1.00 0.00 H new ATOM 0 HA SER A 16 17.305 18.170 -8.076 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.802 16.744 -10.716 1.00 0.00 H new ATOM 0 HB3 SER A 16 17.191 18.369 -10.477 1.00 0.00 H new ATOM 0 HG SER A 16 19.832 17.378 -10.187 1.00 0.00 H new ATOM 246 N GLY A 17 16.256 15.149 -8.630 1.00 0.00 N ATOM 247 CA GLY A 17 15.073 14.308 -8.649 1.00 0.00 C ATOM 248 C GLY A 17 14.815 13.701 -10.014 1.00 0.00 C ATOM 249 O GLY A 17 13.666 13.540 -10.422 1.00 0.00 O ATOM 0 H GLY A 17 17.140 14.643 -8.581 1.00 0.00 H new ATOM 0 HA2 GLY A 17 15.187 13.510 -7.915 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.207 14.897 -8.347 1.00 0.00 H new ATOM 253 N ASN A 18 15.889 13.365 -10.722 1.00 0.00 N ATOM 254 CA ASN A 18 15.774 12.774 -12.051 1.00 0.00 C ATOM 255 C ASN A 18 16.702 11.572 -12.194 1.00 0.00 C ATOM 256 O ASN A 18 17.861 11.616 -11.780 1.00 0.00 O ATOM 257 CB ASN A 18 16.099 13.814 -13.124 1.00 0.00 C ATOM 258 CG ASN A 18 14.936 14.748 -13.396 1.00 0.00 C ATOM 259 OD1 ASN A 18 13.780 14.325 -13.427 1.00 0.00 O ATOM 260 ND2 ASN A 18 15.237 16.026 -13.596 1.00 0.00 N ATOM 0 H ASN A 18 16.848 13.492 -10.398 1.00 0.00 H new ATOM 0 HA ASN A 18 14.747 12.435 -12.183 1.00 0.00 H new ATOM 0 HB2 ASN A 18 16.964 14.398 -12.810 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.376 13.305 -14.047 1.00 0.00 H new ATOM 0 HD21 ASN A 18 14.496 16.701 -13.784 1.00 0.00 H new ATOM 0 HD22 ASN A 18 16.209 16.332 -13.561 1.00 0.00 H new ATOM 267 N CYS A 19 16.185 10.498 -12.782 1.00 0.00 N ATOM 268 CA CYS A 19 16.966 9.283 -12.980 1.00 0.00 C ATOM 269 C CYS A 19 18.141 9.539 -13.919 1.00 0.00 C ATOM 270 O CYS A 19 17.962 10.014 -15.041 1.00 0.00 O ATOM 271 CB CYS A 19 16.081 8.170 -13.545 1.00 0.00 C ATOM 272 SG CYS A 19 14.620 7.792 -12.525 1.00 0.00 S ATOM 0 H CYS A 19 15.228 10.445 -13.130 1.00 0.00 H new ATOM 0 HA CYS A 19 17.358 8.971 -12.012 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.750 8.455 -14.543 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.679 7.265 -13.654 1.00 0.00 H new ATOM 277 N VAL A 20 19.344 9.221 -13.453 1.00 0.00 N ATOM 278 CA VAL A 20 20.549 9.415 -14.250 1.00 0.00 C ATOM 279 C VAL A 20 21.474 8.207 -14.151 1.00 0.00 C ATOM 280 O VAL A 20 21.575 7.574 -13.100 1.00 0.00 O ATOM 281 CB VAL A 20 21.318 10.674 -13.808 1.00 0.00 C ATOM 282 CG1 VAL A 20 20.512 11.927 -14.114 1.00 0.00 C ATOM 283 CG2 VAL A 20 21.660 10.598 -12.328 1.00 0.00 C ATOM 0 H VAL A 20 19.510 8.828 -12.527 1.00 0.00 H new ATOM 0 HA VAL A 20 20.228 9.539 -15.284 1.00 0.00 H new ATOM 0 HB VAL A 20 22.250 10.725 -14.370 1.00 0.00 H new ATOM 0 HG11 VAL A 20 21.071 12.806 -13.795 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.324 11.986 -15.186 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.562 11.888 -13.581 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.203 11.496 -12.034 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.742 10.522 -11.746 1.00 0.00 H new ATOM 0 HG23 VAL A 20 22.281 9.721 -12.143 1.00 0.00 H new ATOM 293 N TYR A 21 22.149 7.894 -15.251 1.00 0.00 N ATOM 294 CA TYR A 21 23.065 6.760 -15.289 1.00 0.00 C ATOM 295 C TYR A 21 24.078 6.840 -14.151 1.00 0.00 C ATOM 296 O TYR A 21 24.814 7.818 -14.027 1.00 0.00 O ATOM 297 CB TYR A 21 23.795 6.712 -16.633 1.00 0.00 C ATOM 298 CG TYR A 21 24.858 5.639 -16.707 1.00 0.00 C ATOM 299 CD1 TYR A 21 24.513 4.296 -16.794 1.00 0.00 C ATOM 300 CD2 TYR A 21 26.208 5.969 -16.690 1.00 0.00 C ATOM 301 CE1 TYR A 21 25.480 3.313 -16.860 1.00 0.00 C ATOM 302 CE2 TYR A 21 27.182 4.992 -16.758 1.00 0.00 C ATOM 303 CZ TYR A 21 26.814 3.666 -16.843 1.00 0.00 C ATOM 304 OH TYR A 21 27.781 2.689 -16.910 1.00 0.00 O ATOM 0 H TYR A 21 22.079 8.409 -16.128 1.00 0.00 H new ATOM 0 HA TYR A 21 22.480 5.849 -15.168 1.00 0.00 H new ATOM 0 HB2 TYR A 21 23.067 6.545 -17.427 1.00 0.00 H new ATOM 0 HB3 TYR A 21 24.256 7.682 -16.821 1.00 0.00 H new ATOM 0 HD1 TYR A 21 23.470 4.016 -16.810 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.500 7.007 -16.623 1.00 0.00 H new ATOM 0 HE1 TYR A 21 25.194 2.274 -16.925 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.227 5.265 -16.745 1.00 0.00 H new ATOM 0 HH TYR A 21 28.668 3.105 -16.888 1.00 0.00 H new ATOM 314 N ASP A 22 24.108 5.802 -13.322 1.00 0.00 N ATOM 315 CA ASP A 22 25.031 5.751 -12.194 1.00 0.00 C ATOM 316 C ASP A 22 26.473 5.634 -12.676 1.00 0.00 C ATOM 317 O ASP A 22 27.014 4.534 -12.784 1.00 0.00 O ATOM 318 CB ASP A 22 24.688 4.574 -11.280 1.00 0.00 C ATOM 319 CG ASP A 22 25.110 4.814 -9.843 1.00 0.00 C ATOM 320 OD1 ASP A 22 26.200 5.384 -9.633 1.00 0.00 O ATOM 321 OD2 ASP A 22 24.350 4.430 -8.929 1.00 0.00 O ATOM 0 H ASP A 22 23.504 4.985 -13.410 1.00 0.00 H new ATOM 0 HA ASP A 22 24.930 6.679 -11.631 1.00 0.00 H new ATOM 0 HB2 ASP A 22 23.614 4.392 -11.315 1.00 0.00 H new ATOM 0 HB3 ASP A 22 25.176 3.674 -11.653 1.00 0.00 H new ATOM 326 N ALA A 23 27.089 6.775 -12.965 1.00 0.00 N ATOM 327 CA ALA A 23 28.469 6.801 -13.435 1.00 0.00 C ATOM 328 C ALA A 23 29.431 6.364 -12.336 1.00 0.00 C ATOM 329 O ALA A 23 30.583 6.023 -12.605 1.00 0.00 O ATOM 330 CB ALA A 23 28.831 8.192 -13.935 1.00 0.00 C ATOM 0 H ALA A 23 26.654 7.694 -12.882 1.00 0.00 H new ATOM 0 HA ALA A 23 28.559 6.096 -14.261 1.00 0.00 H new ATOM 0 HB1 ALA A 23 29.864 8.196 -14.283 1.00 0.00 H new ATOM 0 HB2 ALA A 23 28.170 8.466 -14.757 1.00 0.00 H new ATOM 0 HB3 ALA A 23 28.718 8.911 -13.124 1.00 0.00 H new ATOM 336 N TYR A 24 28.952 6.378 -11.097 1.00 0.00 N ATOM 337 CA TYR A 24 29.772 5.986 -9.956 1.00 0.00 C ATOM 338 C TYR A 24 29.717 4.477 -9.739 1.00 0.00 C ATOM 339 O TYR A 24 30.311 3.953 -8.798 1.00 0.00 O ATOM 340 CB TYR A 24 29.305 6.712 -8.693 1.00 0.00 C ATOM 341 CG TYR A 24 30.004 8.033 -8.461 1.00 0.00 C ATOM 342 CD1 TYR A 24 29.978 9.034 -9.426 1.00 0.00 C ATOM 343 CD2 TYR A 24 30.690 8.281 -7.279 1.00 0.00 C ATOM 344 CE1 TYR A 24 30.615 10.242 -9.218 1.00 0.00 C ATOM 345 CE2 TYR A 24 31.328 9.486 -7.062 1.00 0.00 C ATOM 346 CZ TYR A 24 31.289 10.463 -8.035 1.00 0.00 C ATOM 347 OH TYR A 24 31.925 11.665 -7.824 1.00 0.00 O ATOM 0 H TYR A 24 28.001 6.656 -10.857 1.00 0.00 H new ATOM 0 HA TYR A 24 30.804 6.267 -10.168 1.00 0.00 H new ATOM 0 HB2 TYR A 24 28.231 6.886 -8.760 1.00 0.00 H new ATOM 0 HB3 TYR A 24 29.471 6.066 -7.831 1.00 0.00 H new ATOM 0 HD1 TYR A 24 29.451 8.864 -10.353 1.00 0.00 H new ATOM 0 HD2 TYR A 24 30.725 7.517 -6.516 1.00 0.00 H new ATOM 0 HE1 TYR A 24 30.585 11.009 -9.978 1.00 0.00 H new ATOM 0 HE2 TYR A 24 31.855 9.663 -6.136 1.00 0.00 H new ATOM 0 HH TYR A 24 32.351 11.659 -6.941 1.00 0.00 H new ATOM 357 N GLY A 25 28.999 3.785 -10.618 1.00 0.00 N ATOM 358 CA GLY A 25 28.879 2.343 -10.506 1.00 0.00 C ATOM 359 C GLY A 25 27.438 1.888 -10.383 1.00 0.00 C ATOM 360 O GLY A 25 26.854 1.935 -9.300 1.00 0.00 O ATOM 0 H GLY A 25 28.498 4.197 -11.405 1.00 0.00 H new ATOM 0 HA2 GLY A 25 29.331 1.875 -11.381 1.00 0.00 H new ATOM 0 HA3 GLY A 25 29.440 2.001 -9.636 1.00 0.00 H new ATOM 364 N CYS A 26 26.862 1.449 -11.497 1.00 0.00 N ATOM 365 CA CYS A 26 25.480 0.986 -11.512 1.00 0.00 C ATOM 366 C CYS A 26 25.408 -0.520 -11.276 1.00 0.00 C ATOM 367 O CYS A 26 24.451 -1.178 -11.682 1.00 0.00 O ATOM 368 CB CYS A 26 24.816 1.336 -12.845 1.00 0.00 C ATOM 369 SG CYS A 26 25.347 0.289 -14.238 1.00 0.00 S ATOM 0 H CYS A 26 27.331 1.404 -12.401 1.00 0.00 H new ATOM 0 HA CYS A 26 24.947 1.489 -10.705 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.735 1.252 -12.733 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.032 2.377 -13.084 1.00 0.00 H new ATOM 374 N GLY A 27 26.428 -1.060 -10.615 1.00 0.00 N ATOM 375 CA GLY A 27 26.461 -2.483 -10.336 1.00 0.00 C ATOM 376 C GLY A 27 25.703 -2.845 -9.074 1.00 0.00 C ATOM 377 O GLY A 27 25.666 -4.009 -8.676 1.00 0.00 O ATOM 0 H GLY A 27 27.232 -0.537 -10.268 1.00 0.00 H new ATOM 0 HA2 GLY A 27 26.035 -3.025 -11.180 1.00 0.00 H new ATOM 0 HA3 GLY A 27 27.497 -2.807 -10.239 1.00 0.00 H new ATOM 381 N ALA A 28 25.097 -1.844 -8.442 1.00 0.00 N ATOM 382 CA ALA A 28 24.337 -2.063 -7.218 1.00 0.00 C ATOM 383 C ALA A 28 22.892 -2.441 -7.529 1.00 0.00 C ATOM 384 O ALA A 28 22.028 -2.402 -6.654 1.00 0.00 O ATOM 385 CB ALA A 28 24.382 -0.821 -6.340 1.00 0.00 C ATOM 0 H ALA A 28 25.118 -0.874 -8.758 1.00 0.00 H new ATOM 0 HA ALA A 28 24.794 -2.893 -6.679 1.00 0.00 H new ATOM 0 HB1 ALA A 28 23.810 -0.998 -5.429 1.00 0.00 H new ATOM 0 HB2 ALA A 28 25.417 -0.596 -6.081 1.00 0.00 H new ATOM 0 HB3 ALA A 28 23.951 0.022 -6.880 1.00 0.00 H new ATOM 391 N VAL A 29 22.638 -2.805 -8.782 1.00 0.00 N ATOM 392 CA VAL A 29 21.298 -3.191 -9.209 1.00 0.00 C ATOM 393 C VAL A 29 21.050 -4.675 -8.967 1.00 0.00 C ATOM 394 O VAL A 29 19.941 -5.171 -9.166 1.00 0.00 O ATOM 395 CB VAL A 29 21.073 -2.881 -10.701 1.00 0.00 C ATOM 396 CG1 VAL A 29 21.192 -1.386 -10.959 1.00 0.00 C ATOM 397 CG2 VAL A 29 22.058 -3.659 -11.561 1.00 0.00 C ATOM 0 H VAL A 29 23.342 -2.841 -9.519 1.00 0.00 H new ATOM 0 HA VAL A 29 20.596 -2.607 -8.614 1.00 0.00 H new ATOM 0 HB VAL A 29 20.064 -3.193 -10.972 1.00 0.00 H new ATOM 0 HG11 VAL A 29 21.030 -1.186 -12.018 1.00 0.00 H new ATOM 0 HG12 VAL A 29 20.444 -0.855 -10.371 1.00 0.00 H new ATOM 0 HG13 VAL A 29 22.187 -1.046 -10.673 1.00 0.00 H new ATOM 0 HG21 VAL A 29 21.885 -3.428 -12.612 1.00 0.00 H new ATOM 0 HG22 VAL A 29 23.076 -3.380 -11.291 1.00 0.00 H new ATOM 0 HG23 VAL A 29 21.919 -4.728 -11.397 1.00 0.00 H new TER 407 VAL A 29