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+ -123:sc= -0.617 (180deg=-1.43) USER MOD Single : A 2 SER OG : rot 180:sc= -0.239 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -2.86 X(o=-2.9,f=-2.6) USER MOD Single : A 16 SER OG : rot 81:sc= 0.788 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) 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 -0.773 1.415 0.836 1.00 0.00 N ATOM 2 CA ILE A 1 0.217 2.331 0.284 1.00 0.00 C ATOM 3 C ILE A 1 0.945 1.705 -0.901 1.00 0.00 C ATOM 4 O ILE A 1 1.038 0.483 -1.010 1.00 0.00 O ATOM 5 CB ILE A 1 1.251 2.749 1.345 1.00 0.00 C ATOM 6 CG1 ILE A 1 1.990 1.521 1.881 1.00 0.00 C ATOM 7 CG2 ILE A 1 0.571 3.501 2.480 1.00 0.00 C ATOM 8 CD1 ILE A 1 3.242 1.183 1.104 1.00 0.00 C ATOM 0 H1 ILE A 1 -1.709 1.867 0.824 1.00 0.00 H new ATOM 0 H2 ILE A 1 -0.800 0.547 0.264 1.00 0.00 H new ATOM 0 H3 ILE A 1 -0.517 1.176 1.815 1.00 0.00 H new ATOM 0 HA ILE A 1 -0.324 3.216 -0.051 1.00 0.00 H new ATOM 0 HB ILE A 1 1.979 3.413 0.879 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.255 1.693 2.924 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.317 0.664 1.860 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.315 3.790 3.222 1.00 0.00 H new ATOM 0 HG22 ILE A 1 0.086 4.394 2.086 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -0.176 2.858 2.946 1.00 0.00 H new ATOM 0 HD11 ILE A 1 3.714 0.302 1.540 1.00 0.00 H new ATOM 0 HD12 ILE A 1 2.982 0.979 0.065 1.00 0.00 H new ATOM 0 HD13 ILE A 1 3.934 2.024 1.146 1.00 0.00 H new ATOM 20 N SER A 2 1.463 2.552 -1.785 1.00 0.00 N ATOM 21 CA SER A 2 2.182 2.082 -2.963 1.00 0.00 C ATOM 22 C SER A 2 3.161 3.141 -3.460 1.00 0.00 C ATOM 23 O SER A 2 2.756 4.212 -3.913 1.00 0.00 O ATOM 24 CB SER A 2 1.197 1.718 -4.077 1.00 0.00 C ATOM 25 OG SER A 2 0.235 0.783 -3.621 1.00 0.00 O ATOM 0 H SER A 2 1.398 3.567 -1.708 1.00 0.00 H new ATOM 0 HA SER A 2 2.747 1.193 -2.683 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.695 2.618 -4.431 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.740 1.301 -4.925 1.00 0.00 H new ATOM 0 HG SER A 2 -0.383 0.568 -4.350 1.00 0.00 H new ATOM 31 N ILE A 3 4.451 2.833 -3.373 1.00 0.00 N ATOM 32 CA ILE A 3 5.488 3.757 -3.814 1.00 0.00 C ATOM 33 C ILE A 3 5.739 3.626 -5.313 1.00 0.00 C ATOM 34 O ILE A 3 5.459 2.587 -5.911 1.00 0.00 O ATOM 35 CB ILE A 3 6.810 3.520 -3.061 1.00 0.00 C ATOM 36 CG1 ILE A 3 7.235 2.055 -3.180 1.00 0.00 C ATOM 37 CG2 ILE A 3 6.667 3.919 -1.600 1.00 0.00 C ATOM 38 CD1 ILE A 3 8.675 1.809 -2.786 1.00 0.00 C ATOM 0 H ILE A 3 4.802 1.951 -3.001 1.00 0.00 H new ATOM 0 HA ILE A 3 5.130 4.763 -3.594 1.00 0.00 H new ATOM 0 HB ILE A 3 7.584 4.141 -3.512 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.586 1.445 -2.552 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.087 1.725 -4.208 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.610 3.745 -1.081 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.406 4.975 -1.535 1.00 0.00 H new ATOM 0 HG23 ILE A 3 5.882 3.322 -1.135 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.906 0.749 -2.895 1.00 0.00 H new ATOM 0 HD12 ILE A 3 9.333 2.392 -3.430 1.00 0.00 H new ATOM 0 HD13 ILE A 3 8.825 2.108 -1.749 1.00 0.00 H new ATOM 50 N ASP A 4 6.269 4.686 -5.913 1.00 0.00 N ATOM 51 CA ASP A 4 6.561 4.690 -7.341 1.00 0.00 C ATOM 52 C ASP A 4 7.697 3.725 -7.666 1.00 0.00 C ATOM 53 O ASP A 4 8.507 3.371 -6.810 1.00 0.00 O ATOM 54 CB ASP A 4 6.925 6.101 -7.806 1.00 0.00 C ATOM 55 CG ASP A 4 7.894 6.788 -6.864 1.00 0.00 C ATOM 56 OD1 ASP A 4 8.718 6.085 -6.243 1.00 0.00 O ATOM 57 OD2 ASP A 4 7.828 8.030 -6.748 1.00 0.00 O ATOM 0 H ASP A 4 6.505 5.554 -5.432 1.00 0.00 H new ATOM 0 HA ASP A 4 5.666 4.362 -7.870 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.365 6.050 -8.802 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.017 6.699 -7.889 1.00 0.00 H new ATOM 62 N PRO A 5 7.758 3.288 -8.933 1.00 0.00 N ATOM 63 CA PRO A 5 8.790 2.357 -9.400 1.00 0.00 C ATOM 64 C PRO A 5 10.171 3.002 -9.453 1.00 0.00 C ATOM 65 O PRO A 5 10.318 4.220 -9.347 1.00 0.00 O ATOM 66 CB PRO A 5 8.320 1.984 -10.808 1.00 0.00 C ATOM 67 CG PRO A 5 7.488 3.139 -11.248 1.00 0.00 C ATOM 68 CD PRO A 5 6.825 3.668 -10.007 1.00 0.00 C ATOM 0 HA PRO A 5 8.901 1.503 -8.732 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.165 1.826 -11.479 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.742 1.060 -10.801 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.103 3.906 -11.719 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.747 2.828 -11.984 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.686 4.748 -10.055 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.840 3.226 -9.858 1.00 0.00 H new ATOM 76 N PRO A 6 11.208 2.168 -9.620 1.00 0.00 N ATOM 77 CA PRO A 6 12.596 2.635 -9.691 1.00 0.00 C ATOM 78 C PRO A 6 12.883 3.407 -10.975 1.00 0.00 C ATOM 79 O PRO A 6 12.021 3.522 -11.847 1.00 0.00 O ATOM 80 CB PRO A 6 13.409 1.339 -9.653 1.00 0.00 C ATOM 81 CG PRO A 6 12.487 0.298 -10.187 1.00 0.00 C ATOM 82 CD PRO A 6 11.106 0.705 -9.753 1.00 0.00 C ATOM 0 HA PRO A 6 12.835 3.328 -8.884 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.310 1.419 -10.261 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.729 1.102 -8.638 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.553 0.239 -11.273 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.744 -0.687 -9.798 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.353 0.420 -10.488 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.826 0.234 -8.811 1.00 0.00 H new ATOM 90 N CYS A 7 14.098 3.933 -11.085 1.00 0.00 N ATOM 91 CA CYS A 7 14.499 4.694 -12.262 1.00 0.00 C ATOM 92 C CYS A 7 14.799 3.764 -13.434 1.00 0.00 C ATOM 93 O CYS A 7 14.686 2.543 -13.316 1.00 0.00 O ATOM 94 CB CYS A 7 15.728 5.549 -11.948 1.00 0.00 C ATOM 95 SG CYS A 7 15.334 7.215 -11.324 1.00 0.00 S ATOM 0 H CYS A 7 14.823 3.846 -10.373 1.00 0.00 H new ATOM 0 HA CYS A 7 13.672 5.347 -12.541 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.339 5.031 -11.209 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.332 5.644 -12.851 1.00 0.00 H new ATOM 100 N ARG A 8 15.181 4.349 -14.564 1.00 0.00 N ATOM 101 CA ARG A 8 15.497 3.574 -15.758 1.00 0.00 C ATOM 102 C ARG A 8 16.541 2.504 -15.451 1.00 0.00 C ATOM 103 O ARG A 8 17.060 2.430 -14.338 1.00 0.00 O ATOM 104 CB ARG A 8 16.005 4.494 -16.870 1.00 0.00 C ATOM 105 CG ARG A 8 14.935 5.413 -17.436 1.00 0.00 C ATOM 106 CD ARG A 8 14.882 6.735 -16.686 1.00 0.00 C ATOM 107 NE ARG A 8 14.331 7.809 -17.508 1.00 0.00 N ATOM 108 CZ ARG A 8 13.034 7.954 -17.755 1.00 0.00 C ATOM 109 NH1 ARG A 8 12.159 7.098 -17.244 1.00 0.00 N ATOM 110 NH2 ARG A 8 12.609 8.957 -18.512 1.00 0.00 N ATOM 0 H ARG A 8 15.279 5.358 -14.678 1.00 0.00 H new ATOM 0 HA ARG A 8 14.584 3.081 -16.093 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.825 5.100 -16.483 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.412 3.884 -17.677 1.00 0.00 H new ATOM 0 HG2 ARG A 8 15.135 5.600 -18.491 1.00 0.00 H new ATOM 0 HG3 ARG A 8 13.964 4.921 -17.378 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.275 6.618 -15.788 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.886 7.007 -16.359 1.00 0.00 H new ATOM 0 HE ARG A 8 14.978 8.485 -17.915 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.482 6.326 -16.660 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.163 7.211 -17.435 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.279 9.618 -18.905 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.613 9.067 -18.701 1.00 0.00 H new ATOM 124 N PHE A 9 16.843 1.677 -16.447 1.00 0.00 N ATOM 125 CA PHE A 9 17.823 0.610 -16.283 1.00 0.00 C ATOM 126 C PHE A 9 19.174 1.174 -15.853 1.00 0.00 C ATOM 127 O PHE A 9 19.796 1.949 -16.579 1.00 0.00 O ATOM 128 CB PHE A 9 17.978 -0.173 -17.588 1.00 0.00 C ATOM 129 CG PHE A 9 19.013 -1.259 -17.517 1.00 0.00 C ATOM 130 CD1 PHE A 9 18.910 -2.271 -16.576 1.00 0.00 C ATOM 131 CD2 PHE A 9 20.089 -1.267 -18.389 1.00 0.00 C ATOM 132 CE1 PHE A 9 19.861 -3.272 -16.508 1.00 0.00 C ATOM 133 CE2 PHE A 9 21.043 -2.265 -18.326 1.00 0.00 C ATOM 134 CZ PHE A 9 20.930 -3.268 -17.383 1.00 0.00 C ATOM 0 H PHE A 9 16.423 1.725 -17.375 1.00 0.00 H new ATOM 0 HA PHE A 9 17.464 -0.062 -15.503 1.00 0.00 H new ATOM 0 HB2 PHE A 9 17.017 -0.615 -17.854 1.00 0.00 H new ATOM 0 HB3 PHE A 9 18.243 0.518 -18.388 1.00 0.00 H new ATOM 0 HD1 PHE A 9 18.077 -2.278 -15.888 1.00 0.00 H new ATOM 0 HD2 PHE A 9 20.184 -0.484 -19.127 1.00 0.00 H new ATOM 0 HE1 PHE A 9 19.768 -4.056 -15.771 1.00 0.00 H new ATOM 0 HE2 PHE A 9 21.876 -2.261 -19.013 1.00 0.00 H new ATOM 0 HZ PHE A 9 21.676 -4.047 -17.330 1.00 0.00 H new ATOM 144 N CYS A 10 19.621 0.780 -14.665 1.00 0.00 N ATOM 145 CA CYS A 10 20.897 1.246 -14.135 1.00 0.00 C ATOM 146 C CYS A 10 20.872 2.754 -13.905 1.00 0.00 C ATOM 147 O CYS A 10 21.900 3.425 -14.004 1.00 0.00 O ATOM 148 CB CYS A 10 22.034 0.883 -15.092 1.00 0.00 C ATOM 149 SG CYS A 10 22.752 -0.766 -14.803 1.00 0.00 S ATOM 0 H CYS A 10 19.118 0.139 -14.051 1.00 0.00 H new ATOM 0 HA CYS A 10 21.066 0.753 -13.178 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.662 0.931 -16.116 1.00 0.00 H new ATOM 0 HB3 CYS A 10 22.822 1.631 -15.003 1.00 0.00 H new ATOM 154 N TYR A 11 19.692 3.281 -13.597 1.00 0.00 N ATOM 155 CA TYR A 11 19.533 4.710 -13.355 1.00 0.00 C ATOM 156 C TYR A 11 19.089 4.973 -11.919 1.00 0.00 C ATOM 157 O TYR A 11 18.786 4.044 -11.171 1.00 0.00 O ATOM 158 CB TYR A 11 18.517 5.304 -14.332 1.00 0.00 C ATOM 159 CG TYR A 11 19.126 5.757 -15.639 1.00 0.00 C ATOM 160 CD1 TYR A 11 20.039 4.957 -16.317 1.00 0.00 C ATOM 161 CD2 TYR A 11 18.791 6.985 -16.196 1.00 0.00 C ATOM 162 CE1 TYR A 11 20.599 5.367 -17.511 1.00 0.00 C ATOM 163 CE2 TYR A 11 19.346 7.402 -17.391 1.00 0.00 C ATOM 164 CZ TYR A 11 20.249 6.590 -18.044 1.00 0.00 C ATOM 165 OH TYR A 11 20.804 7.003 -19.233 1.00 0.00 O ATOM 0 H TYR A 11 18.832 2.740 -13.509 1.00 0.00 H new ATOM 0 HA TYR A 11 20.500 5.189 -13.511 1.00 0.00 H new ATOM 0 HB2 TYR A 11 17.747 4.561 -14.538 1.00 0.00 H new ATOM 0 HB3 TYR A 11 18.023 6.152 -13.858 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.315 3.999 -15.903 1.00 0.00 H new ATOM 0 HD2 TYR A 11 18.085 7.624 -15.687 1.00 0.00 H new ATOM 0 HE1 TYR A 11 21.307 4.733 -18.025 1.00 0.00 H new ATOM 0 HE2 TYR A 11 19.074 8.359 -17.811 1.00 0.00 H new ATOM 0 HH TYR A 11 20.451 7.886 -19.470 1.00 0.00 H new ATOM 175 N HIS A 12 19.053 6.247 -11.542 1.00 0.00 N ATOM 176 CA HIS A 12 18.645 6.635 -10.197 1.00 0.00 C ATOM 177 C HIS A 12 18.323 8.125 -10.135 1.00 0.00 C ATOM 178 O HIS A 12 18.868 8.920 -10.901 1.00 0.00 O ATOM 179 CB HIS A 12 19.745 6.297 -9.190 1.00 0.00 C ATOM 180 CG HIS A 12 20.984 7.121 -9.358 1.00 0.00 C ATOM 181 ND1 HIS A 12 22.218 6.575 -9.644 1.00 0.00 N ATOM 182 CD2 HIS A 12 21.175 8.458 -9.279 1.00 0.00 C ATOM 183 CE1 HIS A 12 23.114 7.541 -9.733 1.00 0.00 C ATOM 184 NE2 HIS A 12 22.507 8.694 -9.516 1.00 0.00 N ATOM 0 H HIS A 12 19.301 7.028 -12.149 1.00 0.00 H new ATOM 0 HA HIS A 12 17.745 6.076 -9.942 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.358 6.439 -8.181 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.004 5.243 -9.287 1.00 0.00 H new ATOM 0 HD2 HIS A 12 20.420 9.201 -9.069 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.165 7.411 -9.947 1.00 0.00 H new ATOM 0 HE2 HIS A 12 22.955 9.610 -9.523 1.00 0.00 H new ATOM 192 N ARG A 13 17.435 8.496 -9.218 1.00 0.00 N ATOM 193 CA ARG A 13 17.039 9.890 -9.058 1.00 0.00 C ATOM 194 C ARG A 13 18.180 10.715 -8.468 1.00 0.00 C ATOM 195 O ARG A 13 18.639 10.451 -7.356 1.00 0.00 O ATOM 196 CB ARG A 13 15.805 9.992 -8.161 1.00 0.00 C ATOM 197 CG ARG A 13 14.965 11.232 -8.419 1.00 0.00 C ATOM 198 CD ARG A 13 14.081 11.565 -7.227 1.00 0.00 C ATOM 199 NE ARG A 13 12.679 11.245 -7.479 1.00 0.00 N ATOM 200 CZ ARG A 13 11.756 11.182 -6.525 1.00 0.00 C ATOM 201 NH1 ARG A 13 12.087 11.416 -5.263 1.00 0.00 N ATOM 202 NH2 ARG A 13 10.500 10.885 -6.833 1.00 0.00 N ATOM 0 H ARG A 13 16.976 7.851 -8.575 1.00 0.00 H new ATOM 0 HA ARG A 13 16.797 10.288 -10.043 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.186 9.107 -8.308 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.123 9.989 -7.118 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.619 12.077 -8.636 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.344 11.075 -9.301 1.00 0.00 H new ATOM 0 HD2 ARG A 13 14.427 11.013 -6.353 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.174 12.625 -6.992 1.00 0.00 H new ATOM 0 HE ARG A 13 12.392 11.060 -8.440 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.052 11.645 -5.023 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.377 11.367 -4.532 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.242 10.705 -7.803 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.793 10.837 -6.100 1.00 0.00 H new ATOM 216 N ASP A 14 18.632 11.713 -9.219 1.00 0.00 N ATOM 217 CA ASP A 14 19.718 12.576 -8.770 1.00 0.00 C ATOM 218 C ASP A 14 19.186 13.711 -7.901 1.00 0.00 C ATOM 219 O ASP A 14 18.000 13.756 -7.579 1.00 0.00 O ATOM 220 CB ASP A 14 20.473 13.148 -9.972 1.00 0.00 C ATOM 221 CG ASP A 14 19.692 14.238 -10.680 1.00 0.00 C ATOM 222 OD1 ASP A 14 18.611 13.934 -11.226 1.00 0.00 O ATOM 223 OD2 ASP A 14 20.163 15.395 -10.689 1.00 0.00 O ATOM 0 H ASP A 14 18.263 11.944 -10.141 1.00 0.00 H new ATOM 0 HA ASP A 14 20.403 11.975 -8.172 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.430 13.549 -9.639 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.691 12.345 -10.676 1.00 0.00 H new ATOM 228 N GLY A 15 20.074 14.626 -7.522 1.00 0.00 N ATOM 229 CA GLY A 15 19.675 15.747 -6.692 1.00 0.00 C ATOM 230 C GLY A 15 18.697 16.668 -7.393 1.00 0.00 C ATOM 231 O GLY A 15 17.902 17.350 -6.745 1.00 0.00 O ATOM 0 H GLY A 15 21.062 14.610 -7.775 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.222 15.372 -5.774 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.560 16.314 -6.403 1.00 0.00 H new ATOM 235 N SER A 16 18.755 16.691 -8.721 1.00 0.00 N ATOM 236 CA SER A 16 17.871 17.540 -9.510 1.00 0.00 C ATOM 237 C SER A 16 16.460 16.961 -9.556 1.00 0.00 C ATOM 238 O SER A 16 15.485 17.686 -9.752 1.00 0.00 O ATOM 239 CB SER A 16 18.415 17.698 -10.931 1.00 0.00 C ATOM 240 OG SER A 16 19.778 18.087 -10.915 1.00 0.00 O ATOM 0 H SER A 16 19.405 16.131 -9.273 1.00 0.00 H new ATOM 0 HA SER A 16 17.828 18.519 -9.033 1.00 0.00 H new ATOM 0 HB2 SER A 16 18.308 16.757 -11.471 1.00 0.00 H new ATOM 0 HB3 SER A 16 17.827 18.443 -11.468 1.00 0.00 H new ATOM 0 HG SER A 16 20.341 17.299 -10.767 1.00 0.00 H new ATOM 246 N GLY A 17 16.359 15.648 -9.372 1.00 0.00 N ATOM 247 CA GLY A 17 15.064 14.993 -9.395 1.00 0.00 C ATOM 248 C GLY A 17 14.813 14.253 -10.694 1.00 0.00 C ATOM 249 O GLY A 17 13.674 14.152 -11.148 1.00 0.00 O ATOM 0 H GLY A 17 17.151 15.026 -9.207 1.00 0.00 H new ATOM 0 HA2 GLY A 17 15.000 14.292 -8.563 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.281 15.737 -9.247 1.00 0.00 H new ATOM 253 N ASN A 18 15.879 13.736 -11.295 1.00 0.00 N ATOM 254 CA ASN A 18 15.769 13.003 -12.551 1.00 0.00 C ATOM 255 C ASN A 18 16.604 11.727 -12.512 1.00 0.00 C ATOM 256 O ASN A 18 17.563 11.623 -11.746 1.00 0.00 O ATOM 257 CB ASN A 18 16.216 13.883 -13.720 1.00 0.00 C ATOM 258 CG ASN A 18 15.070 14.676 -14.319 1.00 0.00 C ATOM 259 OD1 ASN A 18 14.208 14.122 -15.003 1.00 0.00 O ATOM 260 ND2 ASN A 18 15.055 15.979 -14.063 1.00 0.00 N ATOM 0 H ASN A 18 16.829 13.811 -10.933 1.00 0.00 H new ATOM 0 HA ASN A 18 14.724 12.727 -12.691 1.00 0.00 H new ATOM 0 HB2 ASN A 18 16.990 14.570 -13.378 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.663 13.257 -14.492 1.00 0.00 H new ATOM 0 HD21 ASN A 18 14.308 16.564 -14.438 1.00 0.00 H new ATOM 0 HD22 ASN A 18 15.790 16.395 -13.491 1.00 0.00 H new ATOM 267 N CYS A 19 16.234 10.759 -13.343 1.00 0.00 N ATOM 268 CA CYS A 19 16.948 9.489 -13.405 1.00 0.00 C ATOM 269 C CYS A 19 18.200 9.611 -14.269 1.00 0.00 C ATOM 270 O CYS A 19 18.156 10.159 -15.371 1.00 0.00 O ATOM 271 CB CYS A 19 16.036 8.393 -13.961 1.00 0.00 C ATOM 272 SG CYS A 19 14.484 8.177 -13.032 1.00 0.00 S ATOM 0 H CYS A 19 15.443 10.830 -13.983 1.00 0.00 H new ATOM 0 HA CYS A 19 17.251 9.221 -12.393 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.797 8.626 -14.999 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.580 7.449 -13.963 1.00 0.00 H new ATOM 277 N VAL A 20 19.315 9.094 -13.762 1.00 0.00 N ATOM 278 CA VAL A 20 20.579 9.143 -14.487 1.00 0.00 C ATOM 279 C VAL A 20 21.388 7.870 -14.269 1.00 0.00 C ATOM 280 O VAL A 20 21.355 7.279 -13.189 1.00 0.00 O ATOM 281 CB VAL A 20 21.426 10.356 -14.058 1.00 0.00 C ATOM 282 CG1 VAL A 20 20.748 11.654 -14.471 1.00 0.00 C ATOM 283 CG2 VAL A 20 21.672 10.328 -12.557 1.00 0.00 C ATOM 0 H VAL A 20 19.368 8.636 -12.852 1.00 0.00 H new ATOM 0 HA VAL A 20 20.333 9.237 -15.545 1.00 0.00 H new ATOM 0 HB VAL A 20 22.390 10.301 -14.563 1.00 0.00 H new ATOM 0 HG11 VAL A 20 21.361 12.500 -14.160 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.627 11.673 -15.554 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.769 11.721 -13.996 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.272 11.192 -12.270 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.718 10.358 -12.031 1.00 0.00 H new ATOM 0 HG23 VAL A 20 22.203 9.414 -12.292 1.00 0.00 H new ATOM 293 N TYR A 21 22.113 7.452 -15.300 1.00 0.00 N ATOM 294 CA TYR A 21 22.929 6.246 -15.222 1.00 0.00 C ATOM 295 C TYR A 21 23.861 6.297 -14.015 1.00 0.00 C ATOM 296 O TYR A 21 24.666 7.218 -13.876 1.00 0.00 O ATOM 297 CB TYR A 21 23.746 6.074 -16.504 1.00 0.00 C ATOM 298 CG TYR A 21 24.712 4.912 -16.455 1.00 0.00 C ATOM 299 CD1 TYR A 21 24.256 3.601 -16.526 1.00 0.00 C ATOM 300 CD2 TYR A 21 26.080 5.124 -16.338 1.00 0.00 C ATOM 301 CE1 TYR A 21 25.135 2.536 -16.481 1.00 0.00 C ATOM 302 CE2 TYR A 21 26.966 4.065 -16.294 1.00 0.00 C ATOM 303 CZ TYR A 21 26.489 2.773 -16.365 1.00 0.00 C ATOM 304 OH TYR A 21 27.367 1.715 -16.322 1.00 0.00 O ATOM 0 H TYR A 21 22.153 7.930 -16.200 1.00 0.00 H new ATOM 0 HA TYR A 21 22.261 5.392 -15.107 1.00 0.00 H new ATOM 0 HB2 TYR A 21 23.065 5.934 -17.343 1.00 0.00 H new ATOM 0 HB3 TYR A 21 24.303 6.991 -16.696 1.00 0.00 H new ATOM 0 HD1 TYR A 21 23.197 3.412 -16.618 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.457 6.134 -16.280 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.764 1.523 -16.536 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.027 4.248 -16.204 1.00 0.00 H new ATOM 0 HH TYR A 21 28.283 2.053 -16.240 1.00 0.00 H new ATOM 314 N ASP A 22 23.747 5.299 -13.145 1.00 0.00 N ATOM 315 CA ASP A 22 24.579 5.227 -11.950 1.00 0.00 C ATOM 316 C ASP A 22 26.037 4.967 -12.318 1.00 0.00 C ATOM 317 O ASP A 22 26.490 3.823 -12.327 1.00 0.00 O ATOM 318 CB ASP A 22 24.072 4.129 -11.015 1.00 0.00 C ATOM 319 CG ASP A 22 24.472 4.367 -9.572 1.00 0.00 C ATOM 320 OD1 ASP A 22 25.495 5.046 -9.343 1.00 0.00 O ATOM 321 OD2 ASP A 22 23.761 3.875 -8.671 1.00 0.00 O ATOM 0 H ASP A 22 23.086 4.529 -13.245 1.00 0.00 H new ATOM 0 HA ASP A 22 24.518 6.187 -11.436 1.00 0.00 H new ATOM 0 HB2 ASP A 22 22.986 4.071 -11.083 1.00 0.00 H new ATOM 0 HB3 ASP A 22 24.464 3.166 -11.344 1.00 0.00 H new ATOM 326 N ALA A 23 26.765 6.036 -12.622 1.00 0.00 N ATOM 327 CA ALA A 23 28.171 5.923 -12.989 1.00 0.00 C ATOM 328 C ALA A 23 29.010 5.442 -11.810 1.00 0.00 C ATOM 329 O ALA A 23 30.146 5.001 -11.984 1.00 0.00 O ATOM 330 CB ALA A 23 28.692 7.258 -13.500 1.00 0.00 C ATOM 0 H ALA A 23 26.404 6.990 -12.621 1.00 0.00 H new ATOM 0 HA ALA A 23 28.254 5.184 -13.786 1.00 0.00 H new ATOM 0 HB1 ALA A 23 29.743 7.159 -13.770 1.00 0.00 H new ATOM 0 HB2 ALA A 23 28.119 7.561 -14.376 1.00 0.00 H new ATOM 0 HB3 ALA A 23 28.588 8.012 -12.720 1.00 0.00 H new ATOM 336 N TYR A 24 28.443 5.530 -10.612 1.00 0.00 N ATOM 337 CA TYR A 24 29.141 5.106 -9.404 1.00 0.00 C ATOM 338 C TYR A 24 28.948 3.613 -9.159 1.00 0.00 C ATOM 339 O TYR A 24 29.423 3.069 -8.163 1.00 0.00 O ATOM 340 CB TYR A 24 28.642 5.902 -8.196 1.00 0.00 C ATOM 341 CG TYR A 24 29.427 7.168 -7.939 1.00 0.00 C ATOM 342 CD1 TYR A 24 29.269 8.284 -8.752 1.00 0.00 C ATOM 343 CD2 TYR A 24 30.326 7.249 -6.882 1.00 0.00 C ATOM 344 CE1 TYR A 24 29.985 9.443 -8.521 1.00 0.00 C ATOM 345 CE2 TYR A 24 31.044 8.404 -6.643 1.00 0.00 C ATOM 346 CZ TYR A 24 30.871 9.498 -7.465 1.00 0.00 C ATOM 347 OH TYR A 24 31.585 10.651 -7.231 1.00 0.00 O ATOM 0 H TYR A 24 27.503 5.891 -10.451 1.00 0.00 H new ATOM 0 HA TYR A 24 30.205 5.298 -9.543 1.00 0.00 H new ATOM 0 HB2 TYR A 24 27.594 6.159 -8.349 1.00 0.00 H new ATOM 0 HB3 TYR A 24 28.689 5.269 -7.310 1.00 0.00 H new ATOM 0 HD1 TYR A 24 28.575 8.245 -9.578 1.00 0.00 H new ATOM 0 HD2 TYR A 24 30.465 6.394 -6.237 1.00 0.00 H new ATOM 0 HE1 TYR A 24 29.852 10.301 -9.163 1.00 0.00 H new ATOM 0 HE2 TYR A 24 31.738 8.451 -5.816 1.00 0.00 H new ATOM 0 HH TYR A 24 32.163 10.525 -6.450 1.00 0.00 H new ATOM 357 N GLY A 25 28.245 2.955 -10.076 1.00 0.00 N ATOM 358 CA GLY A 25 28.001 1.531 -9.943 1.00 0.00 C ATOM 359 C GLY A 25 26.523 1.196 -9.916 1.00 0.00 C ATOM 360 O GLY A 25 25.872 1.309 -8.877 1.00 0.00 O ATOM 0 H GLY A 25 27.840 3.383 -10.909 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.474 1.005 -10.772 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.469 1.169 -9.028 1.00 0.00 H new ATOM 364 N CYS A 26 25.990 0.784 -11.062 1.00 0.00 N ATOM 365 CA CYS A 26 24.579 0.434 -11.167 1.00 0.00 C ATOM 366 C CYS A 26 24.370 -1.060 -10.934 1.00 0.00 C ATOM 367 O CYS A 26 23.402 -1.645 -11.416 1.00 0.00 O ATOM 368 CB CYS A 26 24.036 0.827 -12.542 1.00 0.00 C ATOM 369 SG CYS A 26 24.588 -0.258 -13.898 1.00 0.00 S ATOM 0 H CYS A 26 26.515 0.685 -11.931 1.00 0.00 H new ATOM 0 HA CYS A 26 24.036 0.983 -10.398 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.947 0.820 -12.506 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.341 1.850 -12.762 1.00 0.00 H new ATOM 374 N GLY A 27 25.287 -1.671 -10.189 1.00 0.00 N ATOM 375 CA GLY A 27 25.186 -3.090 -9.905 1.00 0.00 C ATOM 376 C GLY A 27 26.291 -3.894 -10.561 1.00 0.00 C ATOM 377 O GLY A 27 26.326 -5.119 -10.452 1.00 0.00 O ATOM 0 H GLY A 27 26.097 -1.208 -9.778 1.00 0.00 H new ATOM 0 HA2 GLY A 27 25.220 -3.245 -8.827 1.00 0.00 H new ATOM 0 HA3 GLY A 27 24.220 -3.458 -10.250 1.00 0.00 H new ATOM 381 N ALA A 28 27.196 -3.202 -11.246 1.00 0.00 N ATOM 382 CA ALA A 28 28.308 -3.859 -11.923 1.00 0.00 C ATOM 383 C ALA A 28 29.493 -4.043 -10.981 1.00 0.00 C ATOM 384 O ALA A 28 30.609 -4.323 -11.418 1.00 0.00 O ATOM 385 CB ALA A 28 28.725 -3.062 -13.150 1.00 0.00 C ATOM 0 H ALA A 28 27.181 -2.187 -11.347 1.00 0.00 H new ATOM 0 HA ALA A 28 27.974 -4.846 -12.242 1.00 0.00 H new ATOM 0 HB1 ALA A 28 29.556 -3.564 -13.645 1.00 0.00 H new ATOM 0 HB2 ALA A 28 27.884 -2.988 -13.839 1.00 0.00 H new ATOM 0 HB3 ALA A 28 29.035 -2.062 -12.846 1.00 0.00 H new ATOM 391 N VAL A 29 29.243 -3.882 -9.685 1.00 0.00 N ATOM 392 CA VAL A 29 30.290 -4.030 -8.681 1.00 0.00 C ATOM 393 C VAL A 29 30.114 -5.322 -7.890 1.00 0.00 C ATOM 394 O VAL A 29 29.027 -5.899 -7.859 1.00 0.00 O ATOM 395 CB VAL A 29 30.302 -2.840 -7.703 1.00 0.00 C ATOM 396 CG1 VAL A 29 29.035 -2.826 -6.863 1.00 0.00 C ATOM 397 CG2 VAL A 29 31.538 -2.891 -6.818 1.00 0.00 C ATOM 0 H VAL A 29 28.325 -3.649 -9.306 1.00 0.00 H new ATOM 0 HA VAL A 29 31.239 -4.061 -9.216 1.00 0.00 H new ATOM 0 HB VAL A 29 30.335 -1.917 -8.282 1.00 0.00 H new ATOM 0 HG11 VAL A 29 29.062 -1.978 -6.178 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.167 -2.738 -7.516 1.00 0.00 H new ATOM 0 HG13 VAL A 29 28.967 -3.752 -6.292 1.00 0.00 H new ATOM 0 HG21 VAL A 29 31.530 -2.043 -6.133 1.00 0.00 H new ATOM 0 HG22 VAL A 29 31.538 -3.819 -6.246 1.00 0.00 H new ATOM 0 HG23 VAL A 29 32.432 -2.848 -7.439 1.00 0.00 H new TER 407 VAL A 29