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+ -150:sc= -0.287 (180deg=-1.18!) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0254 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -2.82 X(o=-2.8,f=-2.5) USER MOD Single : A 16 SER OG : rot 89:sc= 0.633 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 -0.032 1.696 1.537 1.00 0.00 N ATOM 2 CA ILE A 1 0.524 2.808 0.777 1.00 0.00 C ATOM 3 C ILE A 1 1.564 2.322 -0.227 1.00 0.00 C ATOM 4 O ILE A 1 2.668 1.928 0.148 1.00 0.00 O ATOM 5 CB ILE A 1 1.171 3.855 1.702 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.146 4.379 2.711 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.750 5.000 0.884 1.00 0.00 C ATOM 8 CD1 ILE A 1 0.769 5.093 3.890 1.00 0.00 C ATOM 0 H1 ILE A 1 -1.011 1.916 1.809 1.00 0.00 H new ATOM 0 H2 ILE A 1 -0.020 0.836 0.953 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.538 1.541 2.393 1.00 0.00 H new ATOM 0 HA ILE A 1 -0.306 3.271 0.243 1.00 0.00 H new ATOM 0 HB ILE A 1 1.984 3.380 2.251 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -0.536 5.061 2.203 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.451 3.544 3.077 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.204 5.732 1.553 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.507 4.613 0.202 1.00 0.00 H new ATOM 0 HG23 ILE A 1 0.955 5.476 0.311 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.016 5.437 4.563 1.00 0.00 H new ATOM 0 HD12 ILE A 1 1.429 4.408 4.422 1.00 0.00 H new ATOM 0 HD13 ILE A 1 1.343 5.949 3.535 1.00 0.00 H new ATOM 20 N SER A 2 1.204 2.354 -1.507 1.00 0.00 N ATOM 21 CA SER A 2 2.105 1.915 -2.566 1.00 0.00 C ATOM 22 C SER A 2 3.079 3.027 -2.945 1.00 0.00 C ATOM 23 O SER A 2 2.792 4.209 -2.758 1.00 0.00 O ATOM 24 CB SER A 2 1.306 1.480 -3.796 1.00 0.00 C ATOM 25 OG SER A 2 2.160 1.253 -4.904 1.00 0.00 O ATOM 0 H SER A 2 0.295 2.679 -1.835 1.00 0.00 H new ATOM 0 HA SER A 2 2.677 1.065 -2.194 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.750 0.571 -3.569 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.574 2.247 -4.048 1.00 0.00 H new ATOM 0 HG SER A 2 1.626 0.974 -5.677 1.00 0.00 H new ATOM 31 N ILE A 3 4.232 2.637 -3.479 1.00 0.00 N ATOM 32 CA ILE A 3 5.248 3.599 -3.886 1.00 0.00 C ATOM 33 C ILE A 3 5.535 3.497 -5.380 1.00 0.00 C ATOM 34 O ILE A 3 5.243 2.481 -6.011 1.00 0.00 O ATOM 35 CB ILE A 3 6.562 3.394 -3.108 1.00 0.00 C ATOM 36 CG1 ILE A 3 6.784 1.907 -2.823 1.00 0.00 C ATOM 37 CG2 ILE A 3 6.539 4.190 -1.811 1.00 0.00 C ATOM 38 CD1 ILE A 3 6.862 1.058 -4.072 1.00 0.00 C ATOM 0 H ILE A 3 4.485 1.662 -3.640 1.00 0.00 H new ATOM 0 HA ILE A 3 4.852 4.589 -3.661 1.00 0.00 H new ATOM 0 HB ILE A 3 7.389 3.755 -3.719 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.706 1.788 -2.254 1.00 0.00 H new ATOM 0 HG13 ILE A 3 5.972 1.541 -2.194 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.474 4.035 -1.272 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.422 5.250 -2.037 1.00 0.00 H new ATOM 0 HG23 ILE A 3 5.705 3.856 -1.194 1.00 0.00 H new ATOM 0 HD11 ILE A 3 7.020 0.016 -3.794 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.931 1.147 -4.631 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.691 1.398 -4.692 1.00 0.00 H new ATOM 50 N ASP A 4 6.109 4.556 -5.940 1.00 0.00 N ATOM 51 CA ASP A 4 6.438 4.586 -7.361 1.00 0.00 C ATOM 52 C ASP A 4 7.557 3.598 -7.680 1.00 0.00 C ATOM 53 O ASP A 4 8.335 3.203 -6.812 1.00 0.00 O ATOM 54 CB ASP A 4 6.852 5.997 -7.781 1.00 0.00 C ATOM 55 CG ASP A 4 7.813 6.636 -6.798 1.00 0.00 C ATOM 56 OD1 ASP A 4 8.705 5.923 -6.293 1.00 0.00 O ATOM 57 OD2 ASP A 4 7.673 7.848 -6.534 1.00 0.00 O ATOM 0 H ASP A 4 6.356 5.405 -5.432 1.00 0.00 H new ATOM 0 HA ASP A 4 5.549 4.295 -7.921 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.317 5.958 -8.766 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.963 6.621 -7.873 1.00 0.00 H new ATOM 62 N PRO A 5 7.640 3.189 -8.954 1.00 0.00 N ATOM 63 CA PRO A 5 8.659 2.243 -9.417 1.00 0.00 C ATOM 64 C PRO A 5 10.057 2.852 -9.419 1.00 0.00 C ATOM 65 O PRO A 5 10.234 4.062 -9.281 1.00 0.00 O ATOM 66 CB PRO A 5 8.217 1.916 -10.846 1.00 0.00 C ATOM 67 CG PRO A 5 7.427 3.102 -11.279 1.00 0.00 C ATOM 68 CD PRO A 5 6.745 3.620 -10.042 1.00 0.00 C ATOM 0 HA PRO A 5 8.730 1.370 -8.768 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.075 1.752 -11.498 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.616 1.007 -10.876 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.073 3.863 -11.716 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.697 2.828 -12.041 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.636 4.704 -10.067 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.745 3.202 -9.929 1.00 0.00 H new ATOM 76 N PRO A 6 11.076 1.994 -9.579 1.00 0.00 N ATOM 77 CA PRO A 6 12.477 2.426 -9.603 1.00 0.00 C ATOM 78 C PRO A 6 12.818 3.218 -10.860 1.00 0.00 C ATOM 79 O PRO A 6 11.987 3.366 -11.757 1.00 0.00 O ATOM 80 CB PRO A 6 13.255 1.107 -9.574 1.00 0.00 C ATOM 81 CG PRO A 6 12.320 0.104 -10.156 1.00 0.00 C ATOM 82 CD PRO A 6 10.940 0.538 -9.748 1.00 0.00 C ATOM 0 HA PRO A 6 12.712 3.094 -8.774 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.174 1.176 -10.156 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.541 0.838 -8.557 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.413 0.068 -11.241 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.540 -0.897 -9.784 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.199 0.289 -10.508 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.623 0.054 -8.824 1.00 0.00 H new ATOM 90 N CYS A 7 14.045 3.725 -10.920 1.00 0.00 N ATOM 91 CA CYS A 7 14.496 4.503 -12.068 1.00 0.00 C ATOM 92 C CYS A 7 14.852 3.590 -13.238 1.00 0.00 C ATOM 93 O CYS A 7 14.738 2.367 -13.141 1.00 0.00 O ATOM 94 CB CYS A 7 15.707 5.357 -11.687 1.00 0.00 C ATOM 95 SG CYS A 7 15.280 7.007 -11.043 1.00 0.00 S ATOM 0 H CYS A 7 14.745 3.611 -10.187 1.00 0.00 H new ATOM 0 HA CYS A 7 13.680 5.157 -12.375 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.291 4.825 -10.936 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.345 5.474 -12.563 1.00 0.00 H new ATOM 100 N ARG A 8 15.283 4.192 -14.341 1.00 0.00 N ATOM 101 CA ARG A 8 15.655 3.434 -15.530 1.00 0.00 C ATOM 102 C ARG A 8 16.688 2.363 -15.191 1.00 0.00 C ATOM 103 O ARG A 8 17.163 2.281 -14.058 1.00 0.00 O ATOM 104 CB ARG A 8 16.208 4.370 -16.606 1.00 0.00 C ATOM 105 CG ARG A 8 15.136 4.978 -17.494 1.00 0.00 C ATOM 106 CD ARG A 8 15.735 5.591 -18.750 1.00 0.00 C ATOM 107 NE ARG A 8 14.713 6.174 -19.616 1.00 0.00 N ATOM 108 CZ ARG A 8 14.083 7.312 -19.346 1.00 0.00 C ATOM 109 NH1 ARG A 8 14.369 7.986 -18.241 1.00 0.00 N ATOM 110 NH2 ARG A 8 13.165 7.778 -20.183 1.00 0.00 N ATOM 0 H ARG A 8 15.383 5.203 -14.437 1.00 0.00 H new ATOM 0 HA ARG A 8 14.760 2.943 -15.912 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.767 5.172 -16.125 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.913 3.818 -17.228 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.413 4.211 -17.771 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.592 5.742 -16.939 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.455 6.360 -18.470 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.283 4.827 -19.300 1.00 0.00 H new ATOM 0 HE ARG A 8 14.470 5.680 -20.475 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.074 7.631 -17.595 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.884 8.859 -18.036 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.943 7.262 -21.034 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.682 8.652 -19.975 1.00 0.00 H new ATOM 124 N PHE A 9 17.031 1.545 -16.180 1.00 0.00 N ATOM 125 CA PHE A 9 18.006 0.478 -15.987 1.00 0.00 C ATOM 126 C PHE A 9 19.336 1.041 -15.494 1.00 0.00 C ATOM 127 O PHE A 9 19.995 1.810 -16.193 1.00 0.00 O ATOM 128 CB PHE A 9 18.217 -0.291 -17.292 1.00 0.00 C ATOM 129 CG PHE A 9 19.259 -1.369 -17.191 1.00 0.00 C ATOM 130 CD1 PHE A 9 19.163 -2.354 -16.221 1.00 0.00 C ATOM 131 CD2 PHE A 9 20.332 -1.398 -18.066 1.00 0.00 C ATOM 132 CE1 PHE A 9 20.120 -3.346 -16.125 1.00 0.00 C ATOM 133 CE2 PHE A 9 21.293 -2.388 -17.975 1.00 0.00 C ATOM 134 CZ PHE A 9 21.186 -3.364 -17.004 1.00 0.00 C ATOM 0 H PHE A 9 16.648 1.600 -17.124 1.00 0.00 H new ATOM 0 HA PHE A 9 17.617 -0.204 -15.231 1.00 0.00 H new ATOM 0 HB2 PHE A 9 17.271 -0.738 -17.598 1.00 0.00 H new ATOM 0 HB3 PHE A 9 18.506 0.410 -18.075 1.00 0.00 H new ATOM 0 HD1 PHE A 9 18.331 -2.346 -15.532 1.00 0.00 H new ATOM 0 HD2 PHE A 9 20.419 -0.638 -18.829 1.00 0.00 H new ATOM 0 HE1 PHE A 9 20.035 -4.107 -15.363 1.00 0.00 H new ATOM 0 HE2 PHE A 9 22.126 -2.398 -18.662 1.00 0.00 H new ATOM 0 HZ PHE A 9 21.934 -4.140 -16.932 1.00 0.00 H new ATOM 144 N CYS A 10 19.724 0.651 -14.284 1.00 0.00 N ATOM 145 CA CYS A 10 20.974 1.116 -13.695 1.00 0.00 C ATOM 146 C CYS A 10 20.938 2.623 -13.460 1.00 0.00 C ATOM 147 O CYS A 10 21.968 3.295 -13.508 1.00 0.00 O ATOM 148 CB CYS A 10 22.153 0.759 -14.602 1.00 0.00 C ATOM 149 SG CYS A 10 22.869 -0.885 -14.279 1.00 0.00 S ATOM 0 H CYS A 10 19.190 0.014 -13.692 1.00 0.00 H new ATOM 0 HA CYS A 10 21.100 0.619 -12.733 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.825 0.803 -15.641 1.00 0.00 H new ATOM 0 HB3 CYS A 10 22.931 1.512 -14.482 1.00 0.00 H new ATOM 154 N TYR A 11 19.744 3.148 -13.205 1.00 0.00 N ATOM 155 CA TYR A 11 19.572 4.575 -12.965 1.00 0.00 C ATOM 156 C TYR A 11 19.082 4.833 -11.543 1.00 0.00 C ATOM 157 O TYR A 11 18.765 3.900 -10.804 1.00 0.00 O ATOM 158 CB TYR A 11 18.584 5.168 -13.971 1.00 0.00 C ATOM 159 CG TYR A 11 19.232 5.620 -15.261 1.00 0.00 C ATOM 160 CD1 TYR A 11 20.165 4.821 -15.910 1.00 0.00 C ATOM 161 CD2 TYR A 11 18.910 6.846 -15.830 1.00 0.00 C ATOM 162 CE1 TYR A 11 20.759 5.231 -17.088 1.00 0.00 C ATOM 163 CE2 TYR A 11 19.498 7.263 -17.008 1.00 0.00 C ATOM 164 CZ TYR A 11 20.423 6.453 -17.633 1.00 0.00 C ATOM 165 OH TYR A 11 21.012 6.864 -18.807 1.00 0.00 O ATOM 0 H TYR A 11 18.881 2.606 -13.159 1.00 0.00 H new ATOM 0 HA TYR A 11 20.541 5.057 -13.090 1.00 0.00 H new ATOM 0 HB2 TYR A 11 17.820 4.425 -14.199 1.00 0.00 H new ATOM 0 HB3 TYR A 11 18.076 6.017 -13.512 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.430 3.864 -15.487 1.00 0.00 H new ATOM 0 HD2 TYR A 11 18.187 7.484 -15.343 1.00 0.00 H new ATOM 0 HE1 TYR A 11 21.483 4.598 -17.580 1.00 0.00 H new ATOM 0 HE2 TYR A 11 19.235 8.218 -17.438 1.00 0.00 H new ATOM 0 HH TYR A 11 20.665 7.746 -19.056 1.00 0.00 H new ATOM 175 N HIS A 12 19.023 6.107 -11.166 1.00 0.00 N ATOM 176 CA HIS A 12 18.571 6.489 -9.833 1.00 0.00 C ATOM 177 C HIS A 12 18.237 7.977 -9.779 1.00 0.00 C ATOM 178 O HIS A 12 18.802 8.777 -10.525 1.00 0.00 O ATOM 179 CB HIS A 12 19.642 6.157 -8.794 1.00 0.00 C ATOM 180 CG HIS A 12 20.878 6.993 -8.919 1.00 0.00 C ATOM 181 ND1 HIS A 12 22.126 6.460 -9.162 1.00 0.00 N ATOM 182 CD2 HIS A 12 21.053 8.333 -8.834 1.00 0.00 C ATOM 183 CE1 HIS A 12 23.016 7.435 -9.220 1.00 0.00 C ATOM 184 NE2 HIS A 12 22.390 8.582 -9.025 1.00 0.00 N ATOM 0 H HIS A 12 19.282 6.891 -11.764 1.00 0.00 H new ATOM 0 HA HIS A 12 17.668 5.923 -9.606 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.223 6.290 -7.797 1.00 0.00 H new ATOM 0 HB3 HIS A 12 19.914 5.106 -8.888 1.00 0.00 H new ATOM 0 HD2 HIS A 12 20.284 9.069 -8.650 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.075 7.315 -9.397 1.00 0.00 H new ATOM 0 HE2 HIS A 12 22.829 9.503 -9.018 1.00 0.00 H new ATOM 192 N ARG A 13 17.316 8.340 -8.893 1.00 0.00 N ATOM 193 CA ARG A 13 16.906 9.731 -8.743 1.00 0.00 C ATOM 194 C ARG A 13 18.020 10.562 -8.115 1.00 0.00 C ATOM 195 O ARG A 13 18.432 10.311 -6.982 1.00 0.00 O ATOM 196 CB ARG A 13 15.642 9.823 -7.887 1.00 0.00 C ATOM 197 CG ARG A 13 14.828 11.082 -8.135 1.00 0.00 C ATOM 198 CD ARG A 13 13.872 10.906 -9.304 1.00 0.00 C ATOM 199 NE ARG A 13 12.476 11.027 -8.893 1.00 0.00 N ATOM 200 CZ ARG A 13 11.455 11.007 -9.742 1.00 0.00 C ATOM 201 NH1 ARG A 13 11.673 10.871 -11.043 1.00 0.00 N ATOM 202 NH2 ARG A 13 10.212 11.122 -9.291 1.00 0.00 N ATOM 0 H ARG A 13 16.839 7.690 -8.268 1.00 0.00 H new ATOM 0 HA ARG A 13 16.694 10.130 -9.735 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.017 8.952 -8.083 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.923 9.784 -6.834 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.264 11.335 -7.237 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.499 11.917 -8.335 1.00 0.00 H new ATOM 0 HD2 ARG A 13 14.091 11.653 -10.067 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.032 9.929 -9.759 1.00 0.00 H new ATOM 0 HE ARG A 13 12.274 11.133 -7.899 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.627 10.781 -11.394 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.887 10.856 -11.693 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.040 11.226 -8.291 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.429 11.106 -9.944 1.00 0.00 H new ATOM 216 N ASP A 14 18.505 11.551 -8.858 1.00 0.00 N ATOM 217 CA ASP A 14 19.572 12.419 -8.373 1.00 0.00 C ATOM 218 C ASP A 14 19.004 13.567 -7.544 1.00 0.00 C ATOM 219 O ASP A 14 17.800 13.633 -7.299 1.00 0.00 O ATOM 220 CB ASP A 14 20.380 12.973 -9.548 1.00 0.00 C ATOM 221 CG ASP A 14 19.635 14.057 -10.303 1.00 0.00 C ATOM 222 OD1 ASP A 14 18.523 13.778 -10.797 1.00 0.00 O ATOM 223 OD2 ASP A 14 20.165 15.183 -10.401 1.00 0.00 O ATOM 0 H ASP A 14 18.176 11.772 -9.798 1.00 0.00 H new ATOM 0 HA ASP A 14 20.229 11.826 -7.737 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.324 13.374 -9.179 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.625 12.160 -10.232 1.00 0.00 H new ATOM 228 N GLY A 15 19.880 14.469 -7.113 1.00 0.00 N ATOM 229 CA GLY A 15 19.447 15.601 -6.315 1.00 0.00 C ATOM 230 C GLY A 15 18.500 16.513 -7.068 1.00 0.00 C ATOM 231 O GLY A 15 17.682 17.206 -6.463 1.00 0.00 O ATOM 0 H GLY A 15 20.882 14.436 -7.302 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.956 15.238 -5.412 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.319 16.172 -5.996 1.00 0.00 H new ATOM 235 N SER A 16 18.610 16.515 -8.392 1.00 0.00 N ATOM 236 CA SER A 16 17.760 17.354 -9.229 1.00 0.00 C ATOM 237 C SER A 16 16.349 16.779 -9.318 1.00 0.00 C ATOM 238 O SER A 16 15.391 17.497 -9.601 1.00 0.00 O ATOM 239 CB SER A 16 18.358 17.485 -10.631 1.00 0.00 C ATOM 240 OG SER A 16 19.706 17.919 -10.572 1.00 0.00 O ATOM 0 H SER A 16 19.280 15.945 -8.909 1.00 0.00 H new ATOM 0 HA SER A 16 17.704 18.342 -8.772 1.00 0.00 H new ATOM 0 HB2 SER A 16 18.304 16.525 -11.144 1.00 0.00 H new ATOM 0 HB3 SER A 16 17.770 18.192 -11.216 1.00 0.00 H new ATOM 0 HG SER A 16 20.298 17.140 -10.510 1.00 0.00 H new ATOM 246 N GLY A 17 16.230 15.478 -9.074 1.00 0.00 N ATOM 247 CA GLY A 17 14.934 14.827 -9.131 1.00 0.00 C ATOM 248 C GLY A 17 14.717 14.081 -10.432 1.00 0.00 C ATOM 249 O GLY A 17 13.589 13.968 -10.910 1.00 0.00 O ATOM 0 H GLY A 17 17.008 14.863 -8.838 1.00 0.00 H new ATOM 0 HA2 GLY A 17 14.844 14.131 -8.297 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.150 15.574 -9.009 1.00 0.00 H new ATOM 253 N ASN A 18 15.801 13.570 -11.008 1.00 0.00 N ATOM 254 CA ASN A 18 15.723 12.832 -12.263 1.00 0.00 C ATOM 255 C ASN A 18 16.567 11.562 -12.200 1.00 0.00 C ATOM 256 O ASN A 18 17.516 11.472 -11.421 1.00 0.00 O ATOM 257 CB ASN A 18 16.191 13.711 -13.425 1.00 0.00 C ATOM 258 CG ASN A 18 15.053 14.494 -14.052 1.00 0.00 C ATOM 259 OD1 ASN A 18 14.230 13.939 -14.779 1.00 0.00 O ATOM 260 ND2 ASN A 18 15.003 15.791 -13.772 1.00 0.00 N ATOM 0 H ASN A 18 16.743 13.654 -10.626 1.00 0.00 H new ATOM 0 HA ASN A 18 14.683 12.549 -12.426 1.00 0.00 H new ATOM 0 HB2 ASN A 18 16.953 14.405 -13.069 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.660 13.085 -14.185 1.00 0.00 H new ATOM 0 HD21 ASN A 18 14.260 16.369 -14.165 1.00 0.00 H new ATOM 0 HD22 ASN A 18 15.707 16.209 -13.164 1.00 0.00 H new ATOM 267 N CYS A 19 16.214 10.583 -13.026 1.00 0.00 N ATOM 268 CA CYS A 19 16.937 9.318 -13.066 1.00 0.00 C ATOM 269 C CYS A 19 18.215 9.447 -13.889 1.00 0.00 C ATOM 270 O CYS A 19 18.200 9.976 -15.001 1.00 0.00 O ATOM 271 CB CYS A 19 16.049 8.218 -13.652 1.00 0.00 C ATOM 272 SG CYS A 19 14.474 7.984 -12.768 1.00 0.00 S ATOM 0 H CYS A 19 15.431 10.642 -13.677 1.00 0.00 H new ATOM 0 HA CYS A 19 17.209 9.051 -12.045 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.836 8.454 -14.695 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.601 7.278 -13.644 1.00 0.00 H new ATOM 277 N VAL A 20 19.321 8.961 -13.335 1.00 0.00 N ATOM 278 CA VAL A 20 20.608 9.021 -14.018 1.00 0.00 C ATOM 279 C VAL A 20 21.417 7.751 -13.777 1.00 0.00 C ATOM 280 O VAL A 20 21.356 7.159 -12.699 1.00 0.00 O ATOM 281 CB VAL A 20 21.432 10.237 -13.556 1.00 0.00 C ATOM 282 CG1 VAL A 20 20.766 11.532 -13.995 1.00 0.00 C ATOM 283 CG2 VAL A 20 21.621 10.210 -12.047 1.00 0.00 C ATOM 0 H VAL A 20 19.352 8.521 -12.415 1.00 0.00 H new ATOM 0 HA VAL A 20 20.398 9.118 -15.083 1.00 0.00 H new ATOM 0 HB VAL A 20 22.415 10.186 -14.023 1.00 0.00 H new ATOM 0 HG11 VAL A 20 21.363 12.380 -13.659 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.688 11.551 -15.082 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.769 11.595 -13.559 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.205 11.077 -11.738 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.647 10.236 -11.558 1.00 0.00 H new ATOM 0 HG23 VAL A 20 22.146 9.298 -11.762 1.00 0.00 H new ATOM 293 N TYR A 21 22.176 7.339 -14.787 1.00 0.00 N ATOM 294 CA TYR A 21 22.997 6.138 -14.686 1.00 0.00 C ATOM 295 C TYR A 21 23.890 6.191 -13.450 1.00 0.00 C ATOM 296 O TYR A 21 24.672 7.126 -13.275 1.00 0.00 O ATOM 297 CB TYR A 21 23.854 5.974 -15.942 1.00 0.00 C ATOM 298 CG TYR A 21 24.830 4.823 -15.862 1.00 0.00 C ATOM 299 CD1 TYR A 21 24.393 3.507 -15.965 1.00 0.00 C ATOM 300 CD2 TYR A 21 26.189 5.049 -15.683 1.00 0.00 C ATOM 301 CE1 TYR A 21 25.282 2.452 -15.892 1.00 0.00 C ATOM 302 CE2 TYR A 21 27.085 4.000 -15.611 1.00 0.00 C ATOM 303 CZ TYR A 21 26.627 2.703 -15.715 1.00 0.00 C ATOM 304 OH TYR A 21 27.515 1.656 -15.642 1.00 0.00 O ATOM 0 H TYR A 21 22.240 7.819 -15.685 1.00 0.00 H new ATOM 0 HA TYR A 21 22.331 5.280 -14.594 1.00 0.00 H new ATOM 0 HB2 TYR A 21 23.200 5.826 -16.801 1.00 0.00 H new ATOM 0 HB3 TYR A 21 24.407 6.897 -16.118 1.00 0.00 H new ATOM 0 HD1 TYR A 21 23.341 3.306 -16.104 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.551 6.063 -15.599 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.926 1.436 -15.973 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.138 4.194 -15.474 1.00 0.00 H new ATOM 0 HH TYR A 21 28.422 2.005 -15.517 1.00 0.00 H new ATOM 314 N ASP A 22 23.768 5.181 -12.596 1.00 0.00 N ATOM 315 CA ASP A 22 24.564 5.110 -11.377 1.00 0.00 C ATOM 316 C ASP A 22 26.037 4.878 -11.702 1.00 0.00 C ATOM 317 O ASP A 22 26.511 3.743 -11.704 1.00 0.00 O ATOM 318 CB ASP A 22 24.048 3.993 -10.469 1.00 0.00 C ATOM 319 CG ASP A 22 24.375 4.235 -9.009 1.00 0.00 C ATOM 320 OD1 ASP A 22 25.357 4.956 -8.732 1.00 0.00 O ATOM 321 OD2 ASP A 22 23.649 3.704 -8.143 1.00 0.00 O ATOM 0 H ASP A 22 23.125 4.400 -12.726 1.00 0.00 H new ATOM 0 HA ASP A 22 24.471 6.063 -10.856 1.00 0.00 H new ATOM 0 HB2 ASP A 22 22.968 3.903 -10.586 1.00 0.00 H new ATOM 0 HB3 ASP A 22 24.482 3.044 -10.783 1.00 0.00 H new ATOM 326 N ALA A 23 26.754 5.963 -11.979 1.00 0.00 N ATOM 327 CA ALA A 23 28.172 5.877 -12.305 1.00 0.00 C ATOM 328 C ALA A 23 28.983 5.399 -11.106 1.00 0.00 C ATOM 329 O ALA A 23 30.130 4.973 -11.250 1.00 0.00 O ATOM 330 CB ALA A 23 28.684 7.226 -12.788 1.00 0.00 C ATOM 0 H ALA A 23 26.376 6.910 -11.984 1.00 0.00 H new ATOM 0 HA ALA A 23 28.293 5.147 -13.105 1.00 0.00 H new ATOM 0 HB1 ALA A 23 29.744 7.148 -13.028 1.00 0.00 H new ATOM 0 HB2 ALA A 23 28.132 7.527 -13.678 1.00 0.00 H new ATOM 0 HB3 ALA A 23 28.543 7.970 -12.004 1.00 0.00 H new ATOM 336 N TYR A 24 28.383 5.473 -9.924 1.00 0.00 N ATOM 337 CA TYR A 24 29.051 5.051 -8.699 1.00 0.00 C ATOM 338 C TYR A 24 28.870 3.554 -8.468 1.00 0.00 C ATOM 339 O TYR A 24 29.324 3.010 -7.462 1.00 0.00 O ATOM 340 CB TYR A 24 28.509 5.832 -7.501 1.00 0.00 C ATOM 341 CG TYR A 24 29.270 7.107 -7.214 1.00 0.00 C ATOM 342 CD1 TYR A 24 28.901 8.308 -7.808 1.00 0.00 C ATOM 343 CD2 TYR A 24 30.358 7.110 -6.351 1.00 0.00 C ATOM 344 CE1 TYR A 24 29.594 9.475 -7.549 1.00 0.00 C ATOM 345 CE2 TYR A 24 31.056 8.272 -6.085 1.00 0.00 C ATOM 346 CZ TYR A 24 30.671 9.452 -6.687 1.00 0.00 C ATOM 347 OH TYR A 24 31.365 10.611 -6.426 1.00 0.00 O ATOM 0 H TYR A 24 27.434 5.822 -9.788 1.00 0.00 H new ATOM 0 HA TYR A 24 30.116 5.258 -8.807 1.00 0.00 H new ATOM 0 HB2 TYR A 24 27.462 6.076 -7.681 1.00 0.00 H new ATOM 0 HB3 TYR A 24 28.540 5.194 -6.618 1.00 0.00 H new ATOM 0 HD1 TYR A 24 28.058 8.330 -8.483 1.00 0.00 H new ATOM 0 HD2 TYR A 24 30.664 6.188 -5.880 1.00 0.00 H new ATOM 0 HE1 TYR A 24 29.294 10.400 -8.019 1.00 0.00 H new ATOM 0 HE2 TYR A 24 31.898 8.257 -5.409 1.00 0.00 H new ATOM 0 HH TYR A 24 32.093 10.422 -5.798 1.00 0.00 H new ATOM 357 N GLY A 25 28.203 2.893 -9.409 1.00 0.00 N ATOM 358 CA GLY A 25 27.973 1.465 -9.291 1.00 0.00 C ATOM 359 C GLY A 25 26.499 1.112 -9.301 1.00 0.00 C ATOM 360 O GLY A 25 25.821 1.216 -8.279 1.00 0.00 O ATOM 0 H GLY A 25 27.818 3.321 -10.251 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.472 0.951 -10.112 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.424 1.103 -8.367 1.00 0.00 H new ATOM 364 N CYS A 26 26.000 0.694 -10.460 1.00 0.00 N ATOM 365 CA CYS A 26 24.596 0.327 -10.600 1.00 0.00 C ATOM 366 C CYS A 26 24.400 -1.169 -10.370 1.00 0.00 C ATOM 367 O CYS A 26 23.448 -1.765 -10.871 1.00 0.00 O ATOM 368 CB CYS A 26 24.084 0.712 -11.990 1.00 0.00 C ATOM 369 SG CYS A 26 24.675 -0.374 -13.327 1.00 0.00 S ATOM 0 H CYS A 26 26.547 0.601 -11.316 1.00 0.00 H new ATOM 0 HA CYS A 26 24.026 0.870 -9.846 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.994 0.699 -11.981 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.388 1.736 -12.207 1.00 0.00 H new ATOM 374 N GLY A 27 25.308 -1.769 -9.606 1.00 0.00 N ATOM 375 CA GLY A 27 25.217 -3.189 -9.322 1.00 0.00 C ATOM 376 C GLY A 27 26.041 -4.026 -10.280 1.00 0.00 C ATOM 377 O GLY A 27 26.042 -5.254 -10.199 1.00 0.00 O ATOM 0 H GLY A 27 26.105 -1.297 -9.179 1.00 0.00 H new ATOM 0 HA2 GLY A 27 25.552 -3.374 -8.302 1.00 0.00 H new ATOM 0 HA3 GLY A 27 24.174 -3.501 -9.376 1.00 0.00 H new ATOM 381 N ALA A 28 26.743 -3.360 -11.192 1.00 0.00 N ATOM 382 CA ALA A 28 27.575 -4.051 -12.169 1.00 0.00 C ATOM 383 C ALA A 28 28.658 -3.129 -12.717 1.00 0.00 C ATOM 384 O ALA A 28 28.530 -2.587 -13.815 1.00 0.00 O ATOM 385 CB ALA A 28 26.717 -4.592 -13.303 1.00 0.00 C ATOM 0 H ALA A 28 26.752 -2.343 -11.274 1.00 0.00 H new ATOM 0 HA ALA A 28 28.065 -4.886 -11.668 1.00 0.00 H new ATOM 0 HB1 ALA A 28 27.351 -5.106 -14.026 1.00 0.00 H new ATOM 0 HB2 ALA A 28 25.983 -5.291 -12.902 1.00 0.00 H new ATOM 0 HB3 ALA A 28 26.201 -3.767 -13.795 1.00 0.00 H new ATOM 391 N VAL A 29 29.726 -2.954 -11.945 1.00 0.00 N ATOM 392 CA VAL A 29 30.833 -2.097 -12.353 1.00 0.00 C ATOM 393 C VAL A 29 31.897 -2.893 -13.101 1.00 0.00 C ATOM 394 O VAL A 29 32.400 -2.457 -14.136 1.00 0.00 O ATOM 395 CB VAL A 29 31.483 -1.403 -11.141 1.00 0.00 C ATOM 396 CG1 VAL A 29 32.025 -2.434 -10.163 1.00 0.00 C ATOM 397 CG2 VAL A 29 32.584 -0.458 -11.596 1.00 0.00 C ATOM 0 H VAL A 29 29.848 -3.395 -11.033 1.00 0.00 H new ATOM 0 HA VAL A 29 30.418 -1.338 -13.016 1.00 0.00 H new ATOM 0 HB VAL A 29 30.721 -0.816 -10.628 1.00 0.00 H new ATOM 0 HG11 VAL A 29 32.480 -1.925 -9.313 1.00 0.00 H new ATOM 0 HG12 VAL A 29 31.210 -3.067 -9.813 1.00 0.00 H new ATOM 0 HG13 VAL A 29 32.774 -3.050 -10.661 1.00 0.00 H new ATOM 0 HG21 VAL A 29 33.032 0.024 -10.727 1.00 0.00 H new ATOM 0 HG22 VAL A 29 33.348 -1.021 -12.133 1.00 0.00 H new ATOM 0 HG23 VAL A 29 32.163 0.301 -12.255 1.00 0.00 H new TER 407 VAL A 29