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+ 168:sc= -0.0201 (180deg=-0.196) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -2.91! X(o=-2.9!,f=-2.9) USER MOD Single : A 16 SER OG : rot 90:sc= 0.779 USER MOD Single : A 18 ASN : amide:sc= -0.123 K(o=-0.12,f=-0.67) 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 1.527 -1.608 -2.156 1.00 0.00 N ATOM 2 CA ILE A 1 2.368 -0.459 -1.840 1.00 0.00 C ATOM 3 C ILE A 1 1.949 0.766 -2.645 1.00 0.00 C ATOM 4 O ILE A 1 1.765 0.691 -3.860 1.00 0.00 O ATOM 5 CB ILE A 1 3.854 -0.757 -2.115 1.00 0.00 C ATOM 6 CG1 ILE A 1 4.728 0.395 -1.614 1.00 0.00 C ATOM 7 CG2 ILE A 1 4.081 -0.993 -3.601 1.00 0.00 C ATOM 8 CD1 ILE A 1 5.179 0.231 -0.180 1.00 0.00 C ATOM 0 H1 ILE A 1 1.952 -2.469 -1.757 1.00 0.00 H new ATOM 0 H2 ILE A 1 0.580 -1.468 -1.749 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.448 -1.707 -3.188 1.00 0.00 H new ATOM 0 HA ILE A 1 2.238 -0.254 -0.777 1.00 0.00 H new ATOM 0 HB ILE A 1 4.134 -1.662 -1.576 1.00 0.00 H new ATOM 0 HG12 ILE A 1 5.606 0.480 -2.255 1.00 0.00 H new ATOM 0 HG13 ILE A 1 4.173 1.329 -1.707 1.00 0.00 H new ATOM 0 HG21 ILE A 1 5.136 -1.202 -3.779 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.482 -1.842 -3.930 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.788 -0.104 -4.160 1.00 0.00 H new ATOM 0 HD11 ILE A 1 5.794 1.084 0.108 1.00 0.00 H new ATOM 0 HD12 ILE A 1 4.307 0.176 0.472 1.00 0.00 H new ATOM 0 HD13 ILE A 1 5.761 -0.685 -0.084 1.00 0.00 H new ATOM 20 N SER A 2 1.801 1.895 -1.960 1.00 0.00 N ATOM 21 CA SER A 2 1.402 3.138 -2.611 1.00 0.00 C ATOM 22 C SER A 2 2.622 3.986 -2.956 1.00 0.00 C ATOM 23 O SER A 2 2.562 5.216 -2.935 1.00 0.00 O ATOM 24 CB SER A 2 0.455 3.930 -1.707 1.00 0.00 C ATOM 25 OG SER A 2 -0.852 3.383 -1.734 1.00 0.00 O ATOM 0 H SER A 2 1.951 1.975 -0.954 1.00 0.00 H new ATOM 0 HA SER A 2 0.884 2.885 -3.536 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.834 3.925 -0.685 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.424 4.971 -2.030 1.00 0.00 H new ATOM 0 HG SER A 2 -1.438 3.906 -1.147 1.00 0.00 H new ATOM 31 N ILE A 3 3.727 3.321 -3.274 1.00 0.00 N ATOM 32 CA ILE A 3 4.961 4.013 -3.625 1.00 0.00 C ATOM 33 C ILE A 3 5.250 3.897 -5.118 1.00 0.00 C ATOM 34 O ILE A 3 4.904 2.901 -5.752 1.00 0.00 O ATOM 35 CB ILE A 3 6.161 3.458 -2.836 1.00 0.00 C ATOM 36 CG1 ILE A 3 5.868 3.482 -1.335 1.00 0.00 C ATOM 37 CG2 ILE A 3 7.417 4.258 -3.150 1.00 0.00 C ATOM 38 CD1 ILE A 3 5.917 4.869 -0.732 1.00 0.00 C ATOM 0 H ILE A 3 3.793 2.303 -3.296 1.00 0.00 H new ATOM 0 HA ILE A 3 4.820 5.062 -3.365 1.00 0.00 H new ATOM 0 HB ILE A 3 6.328 2.424 -3.137 1.00 0.00 H new ATOM 0 HG12 ILE A 3 4.882 3.052 -1.159 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.589 2.846 -0.822 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.257 3.854 -2.585 1.00 0.00 H new ATOM 0 HG22 ILE A 3 7.633 4.193 -4.216 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.262 5.301 -2.874 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.700 4.810 0.334 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.910 5.294 -0.877 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.176 5.504 -1.219 1.00 0.00 H new ATOM 50 N ASP A 4 5.889 4.922 -5.672 1.00 0.00 N ATOM 51 CA ASP A 4 6.228 4.935 -7.090 1.00 0.00 C ATOM 52 C ASP A 4 7.332 3.927 -7.394 1.00 0.00 C ATOM 53 O ASP A 4 8.120 3.551 -6.525 1.00 0.00 O ATOM 54 CB ASP A 4 6.667 6.336 -7.518 1.00 0.00 C ATOM 55 CG ASP A 4 8.152 6.564 -7.318 1.00 0.00 C ATOM 56 OD1 ASP A 4 8.614 6.490 -6.160 1.00 0.00 O ATOM 57 OD2 ASP A 4 8.854 6.815 -8.320 1.00 0.00 O ATOM 0 H ASP A 4 6.182 5.754 -5.161 1.00 0.00 H new ATOM 0 HA ASP A 4 5.339 4.653 -7.654 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.418 6.487 -8.568 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.108 7.078 -6.948 1.00 0.00 H new ATOM 62 N PRO A 5 7.393 3.478 -8.656 1.00 0.00 N ATOM 63 CA PRO A 5 8.396 2.507 -9.103 1.00 0.00 C ATOM 64 C PRO A 5 9.800 3.102 -9.144 1.00 0.00 C ATOM 65 O PRO A 5 9.990 4.314 -9.043 1.00 0.00 O ATOM 66 CB PRO A 5 7.930 2.140 -10.514 1.00 0.00 C ATOM 67 CG PRO A 5 7.145 3.320 -10.973 1.00 0.00 C ATOM 68 CD PRO A 5 6.487 3.883 -9.744 1.00 0.00 C ATOM 0 HA PRO A 5 8.468 1.654 -8.428 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.777 1.947 -11.173 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.320 1.237 -10.507 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.792 4.060 -11.443 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.402 3.029 -11.715 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.388 4.967 -9.802 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.485 3.478 -9.604 1.00 0.00 H new ATOM 76 N PRO A 6 10.808 2.230 -9.296 1.00 0.00 N ATOM 77 CA PRO A 6 12.212 2.647 -9.354 1.00 0.00 C ATOM 78 C PRO A 6 12.541 3.400 -10.639 1.00 0.00 C ATOM 79 O PRO A 6 11.695 3.537 -11.524 1.00 0.00 O ATOM 80 CB PRO A 6 12.978 1.322 -9.300 1.00 0.00 C ATOM 81 CG PRO A 6 12.025 0.312 -9.839 1.00 0.00 C ATOM 82 CD PRO A 6 10.655 0.771 -9.422 1.00 0.00 C ATOM 0 HA PRO A 6 12.466 3.336 -8.548 1.00 0.00 H new ATOM 0 HB2 PRO A 6 13.888 1.366 -9.898 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.278 1.079 -8.281 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.100 0.245 -10.924 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.242 -0.680 -9.442 1.00 0.00 H new ATOM 0 HD2 PRO A 6 9.900 0.509 -10.163 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.348 0.316 -8.480 1.00 0.00 H new ATOM 90 N CYS A 7 13.773 3.887 -10.735 1.00 0.00 N ATOM 91 CA CYS A 7 14.214 4.627 -11.911 1.00 0.00 C ATOM 92 C CYS A 7 14.517 3.679 -13.068 1.00 0.00 C ATOM 93 O CYS A 7 14.376 2.463 -12.940 1.00 0.00 O ATOM 94 CB CYS A 7 15.454 5.460 -11.581 1.00 0.00 C ATOM 95 SG CYS A 7 15.083 7.136 -10.971 1.00 0.00 S ATOM 0 H CYS A 7 14.485 3.782 -10.012 1.00 0.00 H new ATOM 0 HA CYS A 7 13.407 5.294 -12.213 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.043 4.934 -10.830 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.074 5.539 -12.474 1.00 0.00 H new ATOM 100 N ARG A 8 14.935 4.245 -14.195 1.00 0.00 N ATOM 101 CA ARG A 8 15.258 3.451 -15.375 1.00 0.00 C ATOM 102 C ARG A 8 16.273 2.362 -15.036 1.00 0.00 C ATOM 103 O ARG A 8 16.773 2.293 -13.913 1.00 0.00 O ATOM 104 CB ARG A 8 15.808 4.348 -16.485 1.00 0.00 C ATOM 105 CG ARG A 8 14.731 4.940 -17.379 1.00 0.00 C ATOM 106 CD ARG A 8 15.330 5.606 -18.607 1.00 0.00 C ATOM 107 NE ARG A 8 15.792 6.963 -18.325 1.00 0.00 N ATOM 108 CZ ARG A 8 14.974 7.986 -18.102 1.00 0.00 C ATOM 109 NH1 ARG A 8 13.660 7.806 -18.128 1.00 0.00 N ATOM 110 NH2 ARG A 8 15.470 9.191 -17.851 1.00 0.00 N ATOM 0 H ARG A 8 15.058 5.250 -14.316 1.00 0.00 H new ATOM 0 HA ARG A 8 14.342 2.974 -15.723 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.381 5.159 -16.035 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.500 3.770 -17.098 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.042 4.154 -17.690 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.149 5.670 -16.815 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.165 5.008 -18.973 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.586 5.635 -19.403 1.00 0.00 H new ATOM 0 HE ARG A 8 16.797 7.134 -18.298 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.276 6.881 -18.319 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.034 8.593 -17.956 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.480 9.332 -17.829 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.841 9.976 -17.680 1.00 0.00 H new ATOM 124 N PHE A 9 16.572 1.514 -16.015 1.00 0.00 N ATOM 125 CA PHE A 9 17.525 0.428 -15.821 1.00 0.00 C ATOM 126 C PHE A 9 18.881 0.968 -15.373 1.00 0.00 C ATOM 127 O PHE A 9 19.541 1.705 -16.106 1.00 0.00 O ATOM 128 CB PHE A 9 17.685 -0.376 -17.113 1.00 0.00 C ATOM 129 CG PHE A 9 18.702 -1.477 -17.012 1.00 0.00 C ATOM 130 CD1 PHE A 9 18.717 -2.325 -15.916 1.00 0.00 C ATOM 131 CD2 PHE A 9 19.642 -1.664 -18.012 1.00 0.00 C ATOM 132 CE1 PHE A 9 19.652 -3.338 -15.821 1.00 0.00 C ATOM 133 CE2 PHE A 9 20.579 -2.676 -17.923 1.00 0.00 C ATOM 134 CZ PHE A 9 20.583 -3.515 -16.826 1.00 0.00 C ATOM 0 H PHE A 9 16.168 1.558 -16.950 1.00 0.00 H new ATOM 0 HA PHE A 9 17.138 -0.226 -15.040 1.00 0.00 H new ATOM 0 HB2 PHE A 9 16.721 -0.806 -17.385 1.00 0.00 H new ATOM 0 HB3 PHE A 9 17.972 0.300 -17.919 1.00 0.00 H new ATOM 0 HD1 PHE A 9 17.990 -2.193 -15.128 1.00 0.00 H new ATOM 0 HD2 PHE A 9 19.643 -1.011 -18.872 1.00 0.00 H new ATOM 0 HE1 PHE A 9 19.655 -3.991 -14.961 1.00 0.00 H new ATOM 0 HE2 PHE A 9 21.307 -2.810 -18.710 1.00 0.00 H new ATOM 0 HZ PHE A 9 21.313 -4.308 -16.754 1.00 0.00 H new ATOM 144 N CYS A 10 19.289 0.596 -14.164 1.00 0.00 N ATOM 145 CA CYS A 10 20.564 1.043 -13.617 1.00 0.00 C ATOM 146 C CYS A 10 20.570 2.555 -13.414 1.00 0.00 C ATOM 147 O CYS A 10 21.615 3.200 -13.502 1.00 0.00 O ATOM 148 CB CYS A 10 21.711 0.638 -14.545 1.00 0.00 C ATOM 149 SG CYS A 10 22.402 -1.012 -14.196 1.00 0.00 S ATOM 0 H CYS A 10 18.755 -0.014 -13.545 1.00 0.00 H new ATOM 0 HA CYS A 10 20.702 0.564 -12.648 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.356 0.661 -15.575 1.00 0.00 H new ATOM 0 HB3 CYS A 10 22.507 1.378 -14.465 1.00 0.00 H new ATOM 154 N TYR A 11 19.396 3.114 -13.141 1.00 0.00 N ATOM 155 CA TYR A 11 19.264 4.550 -12.928 1.00 0.00 C ATOM 156 C TYR A 11 18.819 4.850 -11.499 1.00 0.00 C ATOM 157 O TYR A 11 18.509 3.941 -10.730 1.00 0.00 O ATOM 158 CB TYR A 11 18.264 5.145 -13.921 1.00 0.00 C ATOM 159 CG TYR A 11 18.886 5.552 -15.237 1.00 0.00 C ATOM 160 CD1 TYR A 11 19.781 4.716 -15.893 1.00 0.00 C ATOM 161 CD2 TYR A 11 18.578 6.772 -15.826 1.00 0.00 C ATOM 162 CE1 TYR A 11 20.353 5.084 -17.095 1.00 0.00 C ATOM 163 CE2 TYR A 11 19.144 7.148 -17.029 1.00 0.00 C ATOM 164 CZ TYR A 11 20.031 6.301 -17.659 1.00 0.00 C ATOM 165 OH TYR A 11 20.597 6.670 -18.858 1.00 0.00 O ATOM 0 H TYR A 11 18.522 2.594 -13.062 1.00 0.00 H new ATOM 0 HA TYR A 11 20.241 5.007 -13.089 1.00 0.00 H new ATOM 0 HB2 TYR A 11 17.476 4.416 -14.111 1.00 0.00 H new ATOM 0 HB3 TYR A 11 17.790 6.016 -13.468 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.034 3.762 -15.455 1.00 0.00 H new ATOM 0 HD2 TYR A 11 17.884 7.438 -15.335 1.00 0.00 H new ATOM 0 HE1 TYR A 11 21.048 4.423 -17.591 1.00 0.00 H new ATOM 0 HE2 TYR A 11 18.893 8.100 -17.473 1.00 0.00 H new ATOM 0 HH TYR A 11 20.265 7.554 -19.118 1.00 0.00 H new ATOM 175 N HIS A 12 18.791 6.133 -11.152 1.00 0.00 N ATOM 176 CA HIS A 12 18.384 6.555 -9.817 1.00 0.00 C ATOM 177 C HIS A 12 18.073 8.048 -9.790 1.00 0.00 C ATOM 178 O HIS A 12 18.620 8.820 -10.579 1.00 0.00 O ATOM 179 CB HIS A 12 19.479 6.231 -8.801 1.00 0.00 C ATOM 180 CG HIS A 12 20.723 7.045 -8.981 1.00 0.00 C ATOM 181 ND1 HIS A 12 21.957 6.487 -9.242 1.00 0.00 N ATOM 182 CD2 HIS A 12 20.919 8.384 -8.939 1.00 0.00 C ATOM 183 CE1 HIS A 12 22.858 7.446 -9.350 1.00 0.00 C ATOM 184 NE2 HIS A 12 22.254 8.607 -9.172 1.00 0.00 N ATOM 0 H HIS A 12 19.045 6.898 -11.777 1.00 0.00 H new ATOM 0 HA HIS A 12 17.479 6.009 -9.550 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.090 6.394 -7.796 1.00 0.00 H new ATOM 0 HB3 HIS A 12 19.732 5.174 -8.877 1.00 0.00 H new ATOM 0 HD2 HIS A 12 20.166 9.136 -8.756 1.00 0.00 H new ATOM 0 HE1 HIS A 12 23.910 7.305 -9.550 1.00 0.00 H new ATOM 0 HE2 HIS A 12 22.706 9.521 -9.203 1.00 0.00 H new ATOM 192 N ARG A 13 17.193 8.449 -8.879 1.00 0.00 N ATOM 193 CA ARG A 13 16.809 9.849 -8.751 1.00 0.00 C ATOM 194 C ARG A 13 17.958 10.679 -8.187 1.00 0.00 C ATOM 195 O ARG A 13 18.373 10.488 -7.044 1.00 0.00 O ATOM 196 CB ARG A 13 15.579 9.983 -7.851 1.00 0.00 C ATOM 197 CG ARG A 13 14.693 11.167 -8.201 1.00 0.00 C ATOM 198 CD ARG A 13 15.105 12.416 -7.438 1.00 0.00 C ATOM 199 NE ARG A 13 13.955 13.242 -7.078 1.00 0.00 N ATOM 200 CZ ARG A 13 14.004 14.218 -6.179 1.00 0.00 C ATOM 201 NH1 ARG A 13 15.140 14.489 -5.551 1.00 0.00 N ATOM 202 NH2 ARG A 13 12.915 14.925 -5.906 1.00 0.00 N ATOM 0 H ARG A 13 16.732 7.823 -8.218 1.00 0.00 H new ATOM 0 HA ARG A 13 16.566 10.225 -9.745 1.00 0.00 H new ATOM 0 HB2 ARG A 13 14.990 9.068 -7.916 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.906 10.078 -6.816 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.748 11.359 -9.273 1.00 0.00 H new ATOM 0 HG3 ARG A 13 13.655 10.926 -7.973 1.00 0.00 H new ATOM 0 HD2 ARG A 13 15.642 12.128 -6.534 1.00 0.00 H new ATOM 0 HD3 ARG A 13 15.795 13.001 -8.046 1.00 0.00 H new ATOM 0 HE ARG A 13 13.066 13.059 -7.543 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.979 13.947 -5.758 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.175 15.239 -4.861 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.039 14.719 -6.387 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.953 15.675 -5.215 1.00 0.00 H new ATOM 216 N ASP A 14 18.469 11.600 -8.997 1.00 0.00 N ATOM 217 CA ASP A 14 19.570 12.460 -8.579 1.00 0.00 C ATOM 218 C ASP A 14 19.051 13.678 -7.820 1.00 0.00 C ATOM 219 O ASP A 14 17.855 13.796 -7.560 1.00 0.00 O ATOM 220 CB ASP A 14 20.384 12.909 -9.793 1.00 0.00 C ATOM 221 CG ASP A 14 19.703 14.019 -10.569 1.00 0.00 C ATOM 222 OD1 ASP A 14 18.504 13.872 -10.885 1.00 0.00 O ATOM 223 OD2 ASP A 14 20.369 15.035 -10.861 1.00 0.00 O ATOM 0 H ASP A 14 18.138 11.770 -9.947 1.00 0.00 H new ATOM 0 HA ASP A 14 20.213 11.886 -7.912 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.365 13.250 -9.463 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.548 12.057 -10.452 1.00 0.00 H new ATOM 228 N GLY A 15 19.961 14.581 -7.467 1.00 0.00 N ATOM 229 CA GLY A 15 19.576 15.777 -6.741 1.00 0.00 C ATOM 230 C GLY A 15 18.744 16.724 -7.583 1.00 0.00 C ATOM 231 O GLY A 15 17.974 17.523 -7.052 1.00 0.00 O ATOM 0 H GLY A 15 20.958 14.505 -7.671 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.011 15.493 -5.853 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.472 16.294 -6.397 1.00 0.00 H new ATOM 235 N SER A 16 18.900 16.635 -8.900 1.00 0.00 N ATOM 236 CA SER A 16 18.161 17.495 -9.817 1.00 0.00 C ATOM 237 C SER A 16 16.701 17.061 -9.910 1.00 0.00 C ATOM 238 O SER A 16 15.822 17.865 -10.217 1.00 0.00 O ATOM 239 CB SER A 16 18.803 17.466 -11.205 1.00 0.00 C ATOM 240 OG SER A 16 20.189 17.752 -11.133 1.00 0.00 O ATOM 0 H SER A 16 19.531 15.976 -9.356 1.00 0.00 H new ATOM 0 HA SER A 16 18.196 18.513 -9.430 1.00 0.00 H new ATOM 0 HB2 SER A 16 18.654 16.486 -11.657 1.00 0.00 H new ATOM 0 HB3 SER A 16 18.312 18.193 -11.851 1.00 0.00 H new ATOM 0 HG SER A 16 20.690 16.918 -11.016 1.00 0.00 H new ATOM 246 N GLY A 17 16.451 15.783 -9.641 1.00 0.00 N ATOM 247 CA GLY A 17 15.097 15.264 -9.700 1.00 0.00 C ATOM 248 C GLY A 17 14.827 14.492 -10.976 1.00 0.00 C ATOM 249 O GLY A 17 13.714 14.517 -11.500 1.00 0.00 O ATOM 0 H GLY A 17 17.162 15.098 -9.383 1.00 0.00 H new ATOM 0 HA2 GLY A 17 14.923 14.614 -8.842 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.391 16.091 -9.623 1.00 0.00 H new ATOM 253 N ASN A 18 15.848 13.806 -11.478 1.00 0.00 N ATOM 254 CA ASN A 18 15.716 13.025 -12.703 1.00 0.00 C ATOM 255 C ASN A 18 16.570 11.762 -12.638 1.00 0.00 C ATOM 256 O ASN A 18 17.709 11.793 -12.170 1.00 0.00 O ATOM 257 CB ASN A 18 16.121 13.866 -13.915 1.00 0.00 C ATOM 258 CG ASN A 18 14.949 14.621 -14.513 1.00 0.00 C ATOM 259 OD1 ASN A 18 13.850 14.082 -14.640 1.00 0.00 O ATOM 260 ND2 ASN A 18 15.180 15.875 -14.884 1.00 0.00 N ATOM 0 H ASN A 18 16.776 13.775 -11.056 1.00 0.00 H new ATOM 0 HA ASN A 18 14.671 12.731 -12.806 1.00 0.00 H new ATOM 0 HB2 ASN A 18 16.894 14.575 -13.620 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.557 13.217 -14.675 1.00 0.00 H new ATOM 0 HD21 ASN A 18 14.430 16.432 -15.293 1.00 0.00 H new ATOM 0 HD22 ASN A 18 16.107 16.281 -14.760 1.00 0.00 H new ATOM 267 N CYS A 19 16.013 10.653 -13.111 1.00 0.00 N ATOM 268 CA CYS A 19 16.721 9.379 -13.108 1.00 0.00 C ATOM 269 C CYS A 19 17.987 9.458 -13.957 1.00 0.00 C ATOM 270 O CYS A 19 17.967 9.978 -15.073 1.00 0.00 O ATOM 271 CB CYS A 19 15.813 8.264 -13.630 1.00 0.00 C ATOM 272 SG CYS A 19 14.256 8.078 -12.702 1.00 0.00 S ATOM 0 H CYS A 19 15.072 10.611 -13.502 1.00 0.00 H new ATOM 0 HA CYS A 19 17.006 9.154 -12.080 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.579 8.461 -14.676 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.358 7.321 -13.597 1.00 0.00 H new ATOM 277 N VAL A 20 19.086 8.938 -13.421 1.00 0.00 N ATOM 278 CA VAL A 20 20.361 8.948 -14.129 1.00 0.00 C ATOM 279 C VAL A 20 21.144 7.666 -13.870 1.00 0.00 C ATOM 280 O VAL A 20 21.087 7.101 -12.777 1.00 0.00 O ATOM 281 CB VAL A 20 21.223 10.156 -13.715 1.00 0.00 C ATOM 282 CG1 VAL A 20 20.580 11.455 -14.175 1.00 0.00 C ATOM 283 CG2 VAL A 20 21.441 10.163 -12.209 1.00 0.00 C ATOM 0 H VAL A 20 19.120 8.504 -12.498 1.00 0.00 H new ATOM 0 HA VAL A 20 20.132 9.021 -15.192 1.00 0.00 H new ATOM 0 HB VAL A 20 22.195 10.069 -14.200 1.00 0.00 H new ATOM 0 HG11 VAL A 20 21.204 12.296 -13.873 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.481 11.448 -15.260 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.594 11.553 -13.721 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.052 11.023 -11.934 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.478 10.225 -11.702 1.00 0.00 H new ATOM 0 HG23 VAL A 20 21.950 9.246 -11.911 1.00 0.00 H new ATOM 293 N TYR A 21 21.874 7.211 -14.882 1.00 0.00 N ATOM 294 CA TYR A 21 22.668 5.994 -14.765 1.00 0.00 C ATOM 295 C TYR A 21 23.590 6.059 -13.551 1.00 0.00 C ATOM 296 O TYR A 21 24.393 6.982 -13.416 1.00 0.00 O ATOM 297 CB TYR A 21 23.492 5.773 -16.034 1.00 0.00 C ATOM 298 CG TYR A 21 24.444 4.602 -15.942 1.00 0.00 C ATOM 299 CD1 TYR A 21 23.977 3.295 -16.011 1.00 0.00 C ATOM 300 CD2 TYR A 21 25.810 4.802 -15.786 1.00 0.00 C ATOM 301 CE1 TYR A 21 24.843 2.222 -15.927 1.00 0.00 C ATOM 302 CE2 TYR A 21 26.683 3.735 -15.702 1.00 0.00 C ATOM 303 CZ TYR A 21 26.195 2.447 -15.773 1.00 0.00 C ATOM 304 OH TYR A 21 27.062 1.382 -15.689 1.00 0.00 O ATOM 0 H TYR A 21 21.932 7.667 -15.793 1.00 0.00 H new ATOM 0 HA TYR A 21 21.984 5.156 -14.634 1.00 0.00 H new ATOM 0 HB2 TYR A 21 22.815 5.615 -16.874 1.00 0.00 H new ATOM 0 HB3 TYR A 21 24.061 6.677 -16.249 1.00 0.00 H new ATOM 0 HD1 TYR A 21 22.919 3.115 -16.132 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.196 5.809 -15.729 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.463 1.212 -15.982 1.00 0.00 H new ATOM 0 HE2 TYR A 21 27.742 3.908 -15.581 1.00 0.00 H new ATOM 0 HH TYR A 21 27.978 1.714 -15.584 1.00 0.00 H new ATOM 314 N ASP A 22 23.469 5.071 -12.671 1.00 0.00 N ATOM 315 CA ASP A 22 24.292 5.014 -11.469 1.00 0.00 C ATOM 316 C ASP A 22 25.752 4.746 -11.822 1.00 0.00 C ATOM 317 O ASP A 22 26.204 3.601 -11.809 1.00 0.00 O ATOM 318 CB ASP A 22 23.776 3.928 -10.523 1.00 0.00 C ATOM 319 CG ASP A 22 24.147 4.195 -9.077 1.00 0.00 C ATOM 320 OD1 ASP A 22 25.306 4.585 -8.825 1.00 0.00 O ATOM 321 OD2 ASP A 22 23.278 4.015 -8.199 1.00 0.00 O ATOM 0 H ASP A 22 22.809 4.299 -12.768 1.00 0.00 H new ATOM 0 HA ASP A 22 24.229 5.981 -10.969 1.00 0.00 H new ATOM 0 HB2 ASP A 22 22.692 3.860 -10.610 1.00 0.00 H new ATOM 0 HB3 ASP A 22 24.182 2.963 -10.827 1.00 0.00 H new ATOM 326 N ALA A 23 26.483 5.809 -12.138 1.00 0.00 N ATOM 327 CA ALA A 23 27.892 5.689 -12.494 1.00 0.00 C ATOM 328 C ALA A 23 28.721 5.221 -11.303 1.00 0.00 C ATOM 329 O ALA A 23 29.855 4.770 -11.462 1.00 0.00 O ATOM 330 CB ALA A 23 28.419 7.017 -13.016 1.00 0.00 C ATOM 0 H ALA A 23 26.123 6.763 -12.155 1.00 0.00 H new ATOM 0 HA ALA A 23 27.980 4.940 -13.281 1.00 0.00 H new ATOM 0 HB1 ALA A 23 29.472 6.913 -13.278 1.00 0.00 H new ATOM 0 HB2 ALA A 23 27.853 7.311 -13.900 1.00 0.00 H new ATOM 0 HB3 ALA A 23 28.311 7.780 -12.245 1.00 0.00 H new ATOM 336 N TYR A 24 28.148 5.330 -10.109 1.00 0.00 N ATOM 337 CA TYR A 24 28.836 4.920 -8.891 1.00 0.00 C ATOM 338 C TYR A 24 28.633 3.432 -8.625 1.00 0.00 C ATOM 339 O TYR A 24 29.100 2.900 -7.619 1.00 0.00 O ATOM 340 CB TYR A 24 28.333 5.736 -7.698 1.00 0.00 C ATOM 341 CG TYR A 24 29.123 7.002 -7.454 1.00 0.00 C ATOM 342 CD1 TYR A 24 29.211 7.987 -8.430 1.00 0.00 C ATOM 343 CD2 TYR A 24 29.782 7.213 -6.250 1.00 0.00 C ATOM 344 CE1 TYR A 24 29.932 9.146 -8.213 1.00 0.00 C ATOM 345 CE2 TYR A 24 30.504 8.369 -6.023 1.00 0.00 C ATOM 346 CZ TYR A 24 30.576 9.332 -7.008 1.00 0.00 C ATOM 347 OH TYR A 24 31.295 10.484 -6.786 1.00 0.00 O ATOM 0 H TYR A 24 27.209 5.699 -9.959 1.00 0.00 H new ATOM 0 HA TYR A 24 29.902 5.104 -9.026 1.00 0.00 H new ATOM 0 HB2 TYR A 24 27.287 5.996 -7.862 1.00 0.00 H new ATOM 0 HB3 TYR A 24 28.371 5.116 -6.802 1.00 0.00 H new ATOM 0 HD1 TYR A 24 28.707 7.844 -9.375 1.00 0.00 H new ATOM 0 HD2 TYR A 24 29.729 6.460 -5.477 1.00 0.00 H new ATOM 0 HE1 TYR A 24 29.991 9.901 -8.983 1.00 0.00 H new ATOM 0 HE2 TYR A 24 31.009 8.518 -5.080 1.00 0.00 H new ATOM 0 HH TYR A 24 31.685 10.458 -5.887 1.00 0.00 H new ATOM 357 N GLY A 25 27.931 2.765 -9.537 1.00 0.00 N ATOM 358 CA GLY A 25 27.679 1.344 -9.385 1.00 0.00 C ATOM 359 C GLY A 25 26.198 1.018 -9.354 1.00 0.00 C ATOM 360 O GLY A 25 25.547 1.154 -8.318 1.00 0.00 O ATOM 0 H GLY A 25 27.533 3.183 -10.378 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.150 0.805 -10.207 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.145 0.992 -8.465 1.00 0.00 H new ATOM 364 N CYS A 26 25.665 0.590 -10.493 1.00 0.00 N ATOM 365 CA CYS A 26 24.252 0.246 -10.594 1.00 0.00 C ATOM 366 C CYS A 26 24.033 -1.241 -10.331 1.00 0.00 C ATOM 367 O CYS A 26 23.055 -1.827 -10.793 1.00 0.00 O ATOM 368 CB CYS A 26 23.713 0.615 -11.978 1.00 0.00 C ATOM 369 SG CYS A 26 24.248 -0.509 -13.308 1.00 0.00 S ATOM 0 H CYS A 26 26.190 0.473 -11.359 1.00 0.00 H new ATOM 0 HA CYS A 26 23.711 0.814 -9.837 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.624 0.625 -11.941 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.033 1.628 -12.222 1.00 0.00 H new ATOM 374 N GLY A 27 24.953 -1.846 -9.585 1.00 0.00 N ATOM 375 CA GLY A 27 24.843 -3.259 -9.274 1.00 0.00 C ATOM 376 C GLY A 27 25.791 -4.110 -10.096 1.00 0.00 C ATOM 377 O GLY A 27 25.795 -5.335 -9.981 1.00 0.00 O ATOM 0 H GLY A 27 25.772 -1.383 -9.191 1.00 0.00 H new ATOM 0 HA2 GLY A 27 25.049 -3.412 -8.215 1.00 0.00 H new ATOM 0 HA3 GLY A 27 23.819 -3.588 -9.450 1.00 0.00 H new ATOM 381 N ALA A 28 26.596 -3.459 -10.929 1.00 0.00 N ATOM 382 CA ALA A 28 27.553 -4.163 -11.774 1.00 0.00 C ATOM 383 C ALA A 28 28.679 -3.237 -12.218 1.00 0.00 C ATOM 384 O ALA A 28 28.655 -2.700 -13.325 1.00 0.00 O ATOM 385 CB ALA A 28 26.849 -4.760 -12.984 1.00 0.00 C ATOM 0 H ALA A 28 26.605 -2.445 -11.037 1.00 0.00 H new ATOM 0 HA ALA A 28 27.992 -4.970 -11.188 1.00 0.00 H new ATOM 0 HB1 ALA A 28 27.575 -5.283 -13.606 1.00 0.00 H new ATOM 0 HB2 ALA A 28 26.085 -5.462 -12.651 1.00 0.00 H new ATOM 0 HB3 ALA A 28 26.382 -3.963 -13.563 1.00 0.00 H new ATOM 391 N VAL A 29 29.666 -3.052 -11.347 1.00 0.00 N ATOM 392 CA VAL A 29 30.803 -2.191 -11.650 1.00 0.00 C ATOM 393 C VAL A 29 31.877 -2.949 -12.421 1.00 0.00 C ATOM 394 O VAL A 29 31.898 -4.179 -12.429 1.00 0.00 O ATOM 395 CB VAL A 29 31.423 -1.608 -10.366 1.00 0.00 C ATOM 396 CG1 VAL A 29 32.560 -0.657 -10.706 1.00 0.00 C ATOM 397 CG2 VAL A 29 30.361 -0.906 -9.533 1.00 0.00 C ATOM 0 H VAL A 29 29.701 -3.487 -10.425 1.00 0.00 H new ATOM 0 HA VAL A 29 30.426 -1.375 -12.266 1.00 0.00 H new ATOM 0 HB VAL A 29 31.832 -2.428 -9.776 1.00 0.00 H new ATOM 0 HG11 VAL A 29 32.986 -0.255 -9.786 1.00 0.00 H new ATOM 0 HG12 VAL A 29 33.331 -1.194 -11.258 1.00 0.00 H new ATOM 0 HG13 VAL A 29 32.179 0.161 -11.317 1.00 0.00 H new ATOM 0 HG21 VAL A 29 30.817 -0.500 -8.630 1.00 0.00 H new ATOM 0 HG22 VAL A 29 29.921 -0.095 -10.113 1.00 0.00 H new ATOM 0 HG23 VAL A 29 29.584 -1.619 -9.258 1.00 0.00 H new TER 407 VAL A 29