USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 239 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.965 K(o=0.97,f=-0.35) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -170:sc=-0.00952 (180deg=-0.112) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.885 19.459 26.204 1.00 0.00 N ATOM 2 CA ALA A 1 7.572 20.141 24.942 1.00 0.00 C ATOM 3 C ALA A 1 8.835 20.225 24.105 1.00 0.00 C ATOM 4 O ALA A 1 9.822 20.816 24.544 1.00 0.00 O ATOM 5 CB ALA A 1 6.949 21.524 25.187 1.00 0.00 C ATOM 0 H1 ALA A 1 7.026 19.395 26.787 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.239 18.502 26.003 1.00 0.00 H new ATOM 0 H3 ALA A 1 8.613 19.996 26.718 1.00 0.00 H new ATOM 0 HA ALA A 1 6.824 19.567 24.395 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.731 21.999 24.231 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.026 21.412 25.756 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.648 22.144 25.749 1.00 0.00 H new ATOM 13 N PHE A 2 8.835 19.637 22.911 1.00 0.00 N ATOM 14 CA PHE A 2 9.989 19.623 22.016 1.00 0.00 C ATOM 15 C PHE A 2 10.341 21.024 21.486 1.00 0.00 C ATOM 16 O PHE A 2 9.460 21.848 21.220 1.00 0.00 O ATOM 17 CB PHE A 2 9.737 18.646 20.859 1.00 0.00 C ATOM 18 CG PHE A 2 9.469 17.219 21.302 1.00 0.00 C ATOM 19 CD1 PHE A 2 10.528 16.417 21.776 1.00 0.00 C ATOM 20 CD2 PHE A 2 8.167 16.685 21.251 1.00 0.00 C ATOM 21 CE1 PHE A 2 10.286 15.099 22.200 1.00 0.00 C ATOM 22 CE2 PHE A 2 7.922 15.364 21.675 1.00 0.00 C ATOM 23 CZ PHE A 2 8.981 14.572 22.151 1.00 0.00 C ATOM 0 H PHE A 2 8.022 19.150 22.533 1.00 0.00 H new ATOM 0 HA PHE A 2 10.851 19.286 22.592 1.00 0.00 H new ATOM 0 HB2 PHE A 2 8.886 19.000 20.277 1.00 0.00 H new ATOM 0 HB3 PHE A 2 10.602 18.653 20.196 1.00 0.00 H new ATOM 0 HD1 PHE A 2 11.530 16.818 21.813 1.00 0.00 H new ATOM 0 HD2 PHE A 2 7.352 17.291 20.885 1.00 0.00 H new ATOM 0 HE1 PHE A 2 11.101 14.490 22.563 1.00 0.00 H new ATOM 0 HE2 PHE A 2 6.921 14.960 21.634 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.794 13.560 22.479 1.00 0.00 H new ATOM 33 N CYS A 3 11.637 21.280 21.298 1.00 0.00 N ATOM 34 CA CYS A 3 12.150 22.424 20.543 1.00 0.00 C ATOM 35 C CYS A 3 12.281 22.109 19.043 1.00 0.00 C ATOM 36 O CYS A 3 12.197 20.949 18.636 1.00 0.00 O ATOM 37 CB CYS A 3 13.444 22.907 21.196 1.00 0.00 C ATOM 38 SG CYS A 3 13.222 24.044 22.582 1.00 0.00 S ATOM 0 H CYS A 3 12.375 20.685 21.675 1.00 0.00 H new ATOM 0 HA CYS A 3 11.436 23.247 20.582 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.004 22.039 21.544 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.055 23.397 20.438 1.00 0.00 H new ATOM 43 N ASN A 4 12.538 23.120 18.210 1.00 0.00 N ATOM 44 CA ASN A 4 12.815 22.984 16.770 1.00 0.00 C ATOM 45 C ASN A 4 14.277 22.530 16.566 1.00 0.00 C ATOM 46 O ASN A 4 15.131 23.263 16.058 1.00 0.00 O ATOM 47 CB ASN A 4 12.501 24.296 16.032 1.00 0.00 C ATOM 48 CG ASN A 4 11.158 24.942 16.344 1.00 0.00 C ATOM 49 OD1 ASN A 4 10.231 24.344 16.878 1.00 0.00 O ATOM 50 ND2 ASN A 4 11.020 26.192 15.983 1.00 0.00 N ATOM 0 H ASN A 4 12.561 24.090 18.525 1.00 0.00 H new ATOM 0 HA ASN A 4 12.166 22.221 16.341 1.00 0.00 H new ATOM 0 HB2 ASN A 4 13.288 25.014 16.262 1.00 0.00 H new ATOM 0 HB3 ASN A 4 12.548 24.105 14.960 1.00 0.00 H new ATOM 0 HD21 ASN A 4 10.137 26.675 16.146 1.00 0.00 H new ATOM 0 HD22 ASN A 4 11.796 26.683 15.539 1.00 0.00 H new ATOM 57 N LEU A 5 14.585 21.347 17.097 1.00 0.00 N ATOM 58 CA LEU A 5 15.939 20.829 17.287 1.00 0.00 C ATOM 59 C LEU A 5 16.461 20.086 16.063 1.00 0.00 C ATOM 60 O LEU A 5 17.671 20.041 15.847 1.00 0.00 O ATOM 61 CB LEU A 5 15.948 19.890 18.504 1.00 0.00 C ATOM 62 CG LEU A 5 15.531 20.567 19.815 1.00 0.00 C ATOM 63 CD1 LEU A 5 15.404 19.518 20.919 1.00 0.00 C ATOM 64 CD2 LEU A 5 16.549 21.621 20.263 1.00 0.00 C ATOM 0 H LEU A 5 13.868 20.697 17.420 1.00 0.00 H new ATOM 0 HA LEU A 5 16.600 21.680 17.449 1.00 0.00 H new ATOM 0 HB2 LEU A 5 15.277 19.053 18.310 1.00 0.00 H new ATOM 0 HB3 LEU A 5 16.949 19.475 18.623 1.00 0.00 H new ATOM 0 HG LEU A 5 14.575 21.060 19.636 1.00 0.00 H new ATOM 0 HD11 LEU A 5 15.108 20.003 21.849 1.00 0.00 H new ATOM 0 HD12 LEU A 5 14.651 18.782 20.637 1.00 0.00 H new ATOM 0 HD13 LEU A 5 16.363 19.020 21.059 1.00 0.00 H new ATOM 0 HD21 LEU A 5 16.215 22.076 21.195 1.00 0.00 H new ATOM 0 HD22 LEU A 5 17.519 21.148 20.417 1.00 0.00 H new ATOM 0 HD23 LEU A 5 16.638 22.390 19.496 1.00 0.00 H new ATOM 76 N ARG A 6 15.571 19.538 15.232 1.00 0.00 N ATOM 77 CA ARG A 6 15.953 18.790 14.026 1.00 0.00 C ATOM 78 C ARG A 6 16.824 19.633 13.085 1.00 0.00 C ATOM 79 O ARG A 6 17.763 19.093 12.501 1.00 0.00 O ATOM 80 CB ARG A 6 14.700 18.256 13.316 1.00 0.00 C ATOM 81 CG ARG A 6 15.040 17.080 12.392 1.00 0.00 C ATOM 82 CD ARG A 6 13.790 16.571 11.666 1.00 0.00 C ATOM 83 NE ARG A 6 14.096 15.369 10.873 1.00 0.00 N ATOM 84 CZ ARG A 6 14.750 15.310 9.730 1.00 0.00 C ATOM 85 NH1 ARG A 6 15.145 16.365 9.080 1.00 0.00 N ATOM 86 NH2 ARG A 6 15.031 14.153 9.220 1.00 0.00 N ATOM 0 H ARG A 6 14.563 19.599 15.374 1.00 0.00 H new ATOM 0 HA ARG A 6 16.562 17.939 14.331 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.967 17.938 14.058 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.240 19.056 12.736 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.787 17.391 11.662 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.481 16.271 12.975 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.010 16.343 12.393 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.400 17.352 11.014 1.00 0.00 H new ATOM 0 HE ARG A 6 13.764 14.481 11.251 1.00 0.00 H new ATOM 0 HH11 ARG A 6 14.952 17.295 9.452 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.648 16.262 8.199 1.00 0.00 H new ATOM 0 HH21 ARG A 6 14.747 13.300 9.702 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.537 14.094 8.336 1.00 0.00 H new ATOM 100 N ARG A 7 16.602 20.953 13.005 1.00 0.00 N ATOM 101 CA ARG A 7 17.417 21.871 12.183 1.00 0.00 C ATOM 102 C ARG A 7 18.797 22.224 12.751 1.00 0.00 C ATOM 103 O ARG A 7 19.608 22.820 12.035 1.00 0.00 O ATOM 104 CB ARG A 7 16.603 23.137 11.897 1.00 0.00 C ATOM 105 CG ARG A 7 15.560 22.871 10.806 1.00 0.00 C ATOM 106 CD ARG A 7 14.862 24.170 10.412 1.00 0.00 C ATOM 107 NE ARG A 7 13.522 24.329 11.008 1.00 0.00 N ATOM 108 CZ ARG A 7 13.134 25.239 11.881 1.00 0.00 C ATOM 109 NH1 ARG A 7 13.951 26.050 12.482 1.00 0.00 N ATOM 110 NH2 ARG A 7 11.877 25.364 12.161 1.00 0.00 N ATOM 0 H ARG A 7 15.849 21.420 13.510 1.00 0.00 H new ATOM 0 HA ARG A 7 17.644 21.331 11.264 1.00 0.00 H new ATOM 0 HB2 ARG A 7 16.107 23.471 12.808 1.00 0.00 H new ATOM 0 HB3 ARG A 7 17.269 23.941 11.583 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.041 22.430 9.933 1.00 0.00 H new ATOM 0 HG3 ARG A 7 14.825 22.150 11.164 1.00 0.00 H new ATOM 0 HD2 ARG A 7 15.485 25.012 10.712 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.774 24.210 9.326 1.00 0.00 H new ATOM 0 HE ARG A 7 12.814 23.658 10.711 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.951 26.003 12.288 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.592 26.734 13.148 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.191 24.761 11.708 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.572 26.066 12.835 1.00 0.00 H new ATOM 124 N CYS A 8 19.082 21.874 14.005 1.00 0.00 N ATOM 125 CA CYS A 8 20.355 22.102 14.668 1.00 0.00 C ATOM 126 C CYS A 8 21.109 20.811 15.053 1.00 0.00 C ATOM 127 O CYS A 8 22.266 20.636 14.684 1.00 0.00 O ATOM 128 CB CYS A 8 20.056 23.010 15.862 1.00 0.00 C ATOM 129 SG CYS A 8 19.207 22.341 17.316 1.00 0.00 S ATOM 0 H CYS A 8 18.403 21.406 14.605 1.00 0.00 H new ATOM 0 HA CYS A 8 21.053 22.580 13.981 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.006 23.422 16.202 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.460 23.845 15.494 1.00 0.00 H new ATOM 134 N GLU A 9 20.484 19.882 15.777 1.00 0.00 N ATOM 135 CA GLU A 9 21.194 18.801 16.481 1.00 0.00 C ATOM 136 C GLU A 9 21.801 17.705 15.595 1.00 0.00 C ATOM 137 O GLU A 9 22.747 17.045 16.030 1.00 0.00 O ATOM 138 CB GLU A 9 20.255 18.159 17.512 1.00 0.00 C ATOM 139 CG GLU A 9 20.276 18.865 18.877 1.00 0.00 C ATOM 140 CD GLU A 9 21.511 18.485 19.703 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.641 18.896 19.373 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.373 17.738 20.704 1.00 0.00 O ATOM 0 H GLU A 9 19.471 19.853 15.895 1.00 0.00 H new ATOM 0 HA GLU A 9 22.048 19.288 16.951 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.237 18.169 17.122 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.535 17.114 17.647 1.00 0.00 H new ATOM 0 HG2 GLU A 9 20.259 19.944 18.727 1.00 0.00 H new ATOM 0 HG3 GLU A 9 19.375 18.606 19.433 1.00 0.00 H new ATOM 149 N LEU A 10 21.307 17.485 14.372 1.00 0.00 N ATOM 150 CA LEU A 10 21.898 16.510 13.449 1.00 0.00 C ATOM 151 C LEU A 10 23.094 17.140 12.730 1.00 0.00 C ATOM 152 O LEU A 10 24.168 16.545 12.640 1.00 0.00 O ATOM 153 CB LEU A 10 20.841 15.995 12.451 1.00 0.00 C ATOM 154 CG LEU A 10 19.765 15.060 13.039 1.00 0.00 C ATOM 155 CD1 LEU A 10 18.715 15.771 13.898 1.00 0.00 C ATOM 156 CD2 LEU A 10 19.015 14.375 11.893 1.00 0.00 C ATOM 0 H LEU A 10 20.494 17.973 13.996 1.00 0.00 H new ATOM 0 HA LEU A 10 22.254 15.649 14.015 1.00 0.00 H new ATOM 0 HB2 LEU A 10 20.343 16.854 12.002 1.00 0.00 H new ATOM 0 HB3 LEU A 10 21.354 15.468 11.647 1.00 0.00 H new ATOM 0 HG LEU A 10 20.302 14.359 13.679 1.00 0.00 H new ATOM 0 HD11 LEU A 10 17.997 15.042 14.272 1.00 0.00 H new ATOM 0 HD12 LEU A 10 19.205 16.262 14.739 1.00 0.00 H new ATOM 0 HD13 LEU A 10 18.195 16.516 13.295 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.252 13.712 12.302 1.00 0.00 H new ATOM 0 HD22 LEU A 10 18.541 15.130 11.266 1.00 0.00 H new ATOM 0 HD23 LEU A 10 19.717 13.795 11.294 1.00 0.00 H new ATOM 168 N SER A 11 22.919 18.380 12.283 1.00 0.00 N ATOM 169 CA SER A 11 23.888 19.101 11.455 1.00 0.00 C ATOM 170 C SER A 11 25.079 19.614 12.265 1.00 0.00 C ATOM 171 O SER A 11 26.229 19.435 11.862 1.00 0.00 O ATOM 172 CB SER A 11 23.174 20.220 10.687 1.00 0.00 C ATOM 173 OG SER A 11 22.476 21.110 11.543 1.00 0.00 O ATOM 0 H SER A 11 22.082 18.926 12.489 1.00 0.00 H new ATOM 0 HA SER A 11 24.312 18.404 10.732 1.00 0.00 H new ATOM 0 HB2 SER A 11 23.906 20.780 10.105 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.473 19.779 9.978 1.00 0.00 H new ATOM 0 HG SER A 11 22.040 21.805 11.007 1.00 0.00 H new ATOM 179 N CYS A 12 24.837 20.158 13.461 1.00 0.00 N ATOM 180 CA CYS A 12 25.897 20.616 14.356 1.00 0.00 C ATOM 181 C CYS A 12 26.778 19.456 14.856 1.00 0.00 C ATOM 182 O CYS A 12 27.995 19.621 14.958 1.00 0.00 O ATOM 183 CB CYS A 12 25.272 21.438 15.493 1.00 0.00 C ATOM 184 SG CYS A 12 24.500 22.964 14.882 1.00 0.00 S ATOM 0 H CYS A 12 23.897 20.292 13.834 1.00 0.00 H new ATOM 0 HA CYS A 12 26.579 21.263 13.805 1.00 0.00 H new ATOM 0 HB2 CYS A 12 24.525 20.835 16.009 1.00 0.00 H new ATOM 0 HB3 CYS A 12 26.040 21.688 16.225 1.00 0.00 H new ATOM 189 N ARG A 13 26.227 18.248 15.071 1.00 0.00 N ATOM 190 CA ARG A 13 27.025 17.091 15.519 1.00 0.00 C ATOM 191 C ARG A 13 28.077 16.661 14.482 1.00 0.00 C ATOM 192 O ARG A 13 29.196 16.318 14.866 1.00 0.00 O ATOM 193 CB ARG A 13 26.086 15.937 15.921 1.00 0.00 C ATOM 194 CG ARG A 13 26.725 14.923 16.888 1.00 0.00 C ATOM 195 CD ARG A 13 26.956 15.445 18.321 1.00 0.00 C ATOM 196 NE ARG A 13 25.735 15.414 19.154 1.00 0.00 N ATOM 197 CZ ARG A 13 24.828 16.362 19.314 1.00 0.00 C ATOM 198 NH1 ARG A 13 24.916 17.534 18.757 1.00 0.00 N ATOM 199 NH2 ARG A 13 23.789 16.156 20.073 1.00 0.00 N ATOM 0 H ARG A 13 25.235 18.047 14.942 1.00 0.00 H new ATOM 0 HA ARG A 13 27.597 17.390 16.398 1.00 0.00 H new ATOM 0 HB2 ARG A 13 25.192 16.354 16.385 1.00 0.00 H new ATOM 0 HB3 ARG A 13 25.764 15.413 15.021 1.00 0.00 H new ATOM 0 HG2 ARG A 13 26.088 14.040 16.937 1.00 0.00 H new ATOM 0 HG3 ARG A 13 27.682 14.603 16.475 1.00 0.00 H new ATOM 0 HD2 ARG A 13 27.730 14.845 18.799 1.00 0.00 H new ATOM 0 HD3 ARG A 13 27.330 16.468 18.273 1.00 0.00 H new ATOM 0 HE ARG A 13 25.572 14.550 19.672 1.00 0.00 H new ATOM 0 HH11 ARG A 13 25.714 17.758 18.163 1.00 0.00 H new ATOM 0 HH12 ARG A 13 24.187 18.229 18.914 1.00 0.00 H new ATOM 0 HH21 ARG A 13 23.673 15.260 20.547 1.00 0.00 H new ATOM 0 HH22 ARG A 13 23.092 16.891 20.193 1.00 0.00 H new ATOM 213 N SER A 14 27.791 16.795 13.183 1.00 0.00 N ATOM 214 CA SER A 14 28.758 16.515 12.100 1.00 0.00 C ATOM 215 C SER A 14 29.837 17.597 11.919 1.00 0.00 C ATOM 216 O SER A 14 30.852 17.340 11.273 1.00 0.00 O ATOM 217 CB SER A 14 28.036 16.244 10.776 1.00 0.00 C ATOM 218 OG SER A 14 27.175 15.133 10.948 1.00 0.00 O ATOM 0 H SER A 14 26.879 17.102 12.844 1.00 0.00 H new ATOM 0 HA SER A 14 29.290 15.617 12.413 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.465 17.121 10.470 1.00 0.00 H new ATOM 0 HB3 SER A 14 28.759 16.043 9.985 1.00 0.00 H new ATOM 0 HG SER A 14 26.705 14.950 10.108 1.00 0.00 H new ATOM 224 N LEU A 15 29.675 18.776 12.534 1.00 0.00 N ATOM 225 CA LEU A 15 30.747 19.774 12.695 1.00 0.00 C ATOM 226 C LEU A 15 31.537 19.598 14.009 1.00 0.00 C ATOM 227 O LEU A 15 32.638 20.143 14.138 1.00 0.00 O ATOM 228 CB LEU A 15 30.154 21.193 12.635 1.00 0.00 C ATOM 229 CG LEU A 15 29.420 21.600 11.352 1.00 0.00 C ATOM 230 CD1 LEU A 15 28.851 23.012 11.503 1.00 0.00 C ATOM 231 CD2 LEU A 15 30.335 21.583 10.128 1.00 0.00 C ATOM 0 H LEU A 15 28.786 19.069 12.939 1.00 0.00 H new ATOM 0 HA LEU A 15 31.448 19.622 11.874 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.460 21.303 13.469 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.964 21.903 12.799 1.00 0.00 H new ATOM 0 HG LEU A 15 28.624 20.871 11.200 1.00 0.00 H new ATOM 0 HD11 LEU A 15 28.331 23.295 10.588 1.00 0.00 H new ATOM 0 HD12 LEU A 15 28.152 23.035 12.339 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.664 23.714 11.690 1.00 0.00 H new ATOM 0 HD21 LEU A 15 29.768 21.879 9.245 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.159 22.280 10.280 1.00 0.00 H new ATOM 0 HD23 LEU A 15 30.732 20.578 9.984 1.00 0.00 H new ATOM 243 N GLY A 16 30.990 18.857 14.983 1.00 0.00 N ATOM 244 CA GLY A 16 31.526 18.705 16.343 1.00 0.00 C ATOM 245 C GLY A 16 30.944 19.677 17.384 1.00 0.00 C ATOM 246 O GLY A 16 31.584 19.920 18.409 1.00 0.00 O ATOM 0 H GLY A 16 30.130 18.327 14.840 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.341 17.684 16.678 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.607 18.838 16.308 1.00 0.00 H new ATOM 250 N LEU A 17 29.763 20.260 17.132 1.00 0.00 N ATOM 251 CA LEU A 17 29.064 21.184 18.041 1.00 0.00 C ATOM 252 C LEU A 17 27.788 20.552 18.638 1.00 0.00 C ATOM 253 O LEU A 17 27.211 19.606 18.087 1.00 0.00 O ATOM 254 CB LEU A 17 28.781 22.582 17.429 1.00 0.00 C ATOM 255 CG LEU A 17 29.047 22.839 15.936 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.360 24.129 15.490 1.00 0.00 C ATOM 257 CD2 LEU A 17 30.537 22.994 15.637 1.00 0.00 C ATOM 0 H LEU A 17 29.252 20.098 16.265 1.00 0.00 H new ATOM 0 HA LEU A 17 29.763 21.362 18.858 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.731 22.810 17.615 1.00 0.00 H new ATOM 0 HB3 LEU A 17 29.369 23.307 17.992 1.00 0.00 H new ATOM 0 HG LEU A 17 28.655 21.975 15.400 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.557 24.299 14.431 1.00 0.00 H new ATOM 0 HD12 LEU A 17 27.285 24.043 15.650 1.00 0.00 H new ATOM 0 HD13 LEU A 17 28.747 24.967 16.070 1.00 0.00 H new ATOM 0 HD21 LEU A 17 30.677 23.174 14.571 1.00 0.00 H new ATOM 0 HD22 LEU A 17 30.936 23.836 16.203 1.00 0.00 H new ATOM 0 HD23 LEU A 17 31.062 22.083 15.923 1.00 0.00 H new ATOM 269 N LEU A 18 27.313 21.131 19.745 1.00 0.00 N ATOM 270 CA LEU A 18 26.019 20.834 20.358 1.00 0.00 C ATOM 271 C LEU A 18 24.986 21.901 20.017 1.00 0.00 C ATOM 272 O LEU A 18 25.297 23.090 19.979 1.00 0.00 O ATOM 273 CB LEU A 18 26.153 20.750 21.882 1.00 0.00 C ATOM 274 CG LEU A 18 26.923 19.527 22.385 1.00 0.00 C ATOM 275 CD1 LEU A 18 26.971 19.591 23.912 1.00 0.00 C ATOM 276 CD2 LEU A 18 26.273 18.203 21.979 1.00 0.00 C ATOM 0 H LEU A 18 27.837 21.842 20.254 1.00 0.00 H new ATOM 0 HA LEU A 18 25.686 19.875 19.961 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.652 21.650 22.240 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.156 20.742 22.322 1.00 0.00 H new ATOM 0 HG LEU A 18 27.916 19.554 21.937 1.00 0.00 H new ATOM 0 HD11 LEU A 18 27.516 18.728 24.295 1.00 0.00 H new ATOM 0 HD12 LEU A 18 27.476 20.506 24.222 1.00 0.00 H new ATOM 0 HD13 LEU A 18 25.956 19.584 24.309 1.00 0.00 H new ATOM 0 HD21 LEU A 18 26.865 17.373 22.365 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.265 18.151 22.390 1.00 0.00 H new ATOM 0 HD23 LEU A 18 26.225 18.140 20.892 1.00 0.00 H new ATOM 288 N GLY A 19 23.744 21.462 19.846 1.00 0.00 N ATOM 289 CA GLY A 19 22.575 22.314 19.629 1.00 0.00 C ATOM 290 C GLY A 19 21.789 22.567 20.923 1.00 0.00 C ATOM 291 O GLY A 19 21.571 21.637 21.705 1.00 0.00 O ATOM 0 H GLY A 19 23.513 20.469 19.855 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.896 23.267 19.210 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.919 21.847 18.894 1.00 0.00 H new ATOM 295 N LYS A 20 21.378 23.823 21.153 1.00 0.00 N ATOM 296 CA LYS A 20 20.620 24.293 22.330 1.00 0.00 C ATOM 297 C LYS A 20 19.502 25.259 21.927 1.00 0.00 C ATOM 298 O LYS A 20 19.761 26.225 21.203 1.00 0.00 O ATOM 299 CB LYS A 20 21.545 25.009 23.334 1.00 0.00 C ATOM 300 CG LYS A 20 22.593 24.110 24.011 1.00 0.00 C ATOM 301 CD LYS A 20 23.995 24.264 23.399 1.00 0.00 C ATOM 302 CE LYS A 20 25.055 23.395 24.090 1.00 0.00 C ATOM 303 NZ LYS A 20 25.194 23.720 25.527 1.00 0.00 N ATOM 0 H LYS A 20 21.573 24.577 20.494 1.00 0.00 H new ATOM 0 HA LYS A 20 20.184 23.409 22.795 1.00 0.00 H new ATOM 0 HB2 LYS A 20 22.062 25.817 22.816 1.00 0.00 H new ATOM 0 HB3 LYS A 20 20.930 25.469 24.107 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.637 24.348 25.074 1.00 0.00 H new ATOM 0 HG3 LYS A 20 22.279 23.069 23.931 1.00 0.00 H new ATOM 0 HD2 LYS A 20 23.953 24.003 22.342 1.00 0.00 H new ATOM 0 HD3 LYS A 20 24.297 25.310 23.458 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.788 22.344 23.981 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.015 23.533 23.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 26.029 23.235 25.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.307 24.748 25.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 24.344 23.406 26.038 1.00 0.00 H new ATOM 317 N CYS A 21 18.281 25.055 22.428 1.00 0.00 N ATOM 318 CA CYS A 21 17.154 25.960 22.159 1.00 0.00 C ATOM 319 C CYS A 21 16.915 27.040 23.224 1.00 0.00 C ATOM 320 O CYS A 21 17.132 26.830 24.423 1.00 0.00 O ATOM 321 CB CYS A 21 15.877 25.180 21.846 1.00 0.00 C ATOM 322 SG CYS A 21 15.134 24.279 23.226 1.00 0.00 S ATOM 0 H CYS A 21 18.044 24.265 23.028 1.00 0.00 H new ATOM 0 HA CYS A 21 17.451 26.518 21.271 1.00 0.00 H new ATOM 0 HB2 CYS A 21 15.137 25.878 21.454 1.00 0.00 H new ATOM 0 HB3 CYS A 21 16.097 24.468 21.050 1.00 0.00 H new ATOM 327 N ILE A 22 16.417 28.193 22.763 1.00 0.00 N ATOM 328 CA ILE A 22 16.139 29.388 23.583 1.00 0.00 C ATOM 329 C ILE A 22 14.707 29.369 24.147 1.00 0.00 C ATOM 330 O ILE A 22 14.460 29.841 25.261 1.00 0.00 O ATOM 331 CB ILE A 22 16.409 30.670 22.760 1.00 0.00 C ATOM 332 CG1 ILE A 22 17.826 30.636 22.140 1.00 0.00 C ATOM 333 CG2 ILE A 22 16.231 31.917 23.646 1.00 0.00 C ATOM 334 CD1 ILE A 22 18.174 31.864 21.304 1.00 0.00 C ATOM 0 H ILE A 22 16.188 28.329 21.779 1.00 0.00 H new ATOM 0 HA ILE A 22 16.813 29.380 24.440 1.00 0.00 H new ATOM 0 HB ILE A 22 15.687 30.717 21.945 1.00 0.00 H new ATOM 0 HG12 ILE A 22 18.558 30.537 22.941 1.00 0.00 H new ATOM 0 HG13 ILE A 22 17.915 29.748 21.515 1.00 0.00 H new ATOM 0 HG21 ILE A 22 16.424 32.813 23.056 1.00 0.00 H new ATOM 0 HG22 ILE A 22 15.211 31.948 24.030 1.00 0.00 H new ATOM 0 HG23 ILE A 22 16.932 31.874 24.480 1.00 0.00 H new ATOM 0 HD11 ILE A 22 19.184 31.759 20.907 1.00 0.00 H new ATOM 0 HD12 ILE A 22 17.467 31.955 20.479 1.00 0.00 H new ATOM 0 HD13 ILE A 22 18.120 32.756 21.928 1.00 0.00 H new ATOM 346 N GLY A 23 13.768 28.788 23.402 1.00 0.00 N ATOM 347 CA GLY A 23 12.389 28.545 23.833 1.00 0.00 C ATOM 348 C GLY A 23 11.607 27.728 22.807 1.00 0.00 C ATOM 349 O GLY A 23 10.921 26.773 23.166 1.00 0.00 O ATOM 0 H GLY A 23 13.950 28.463 22.452 1.00 0.00 H new ATOM 0 HA2 GLY A 23 12.394 28.019 24.788 1.00 0.00 H new ATOM 0 HA3 GLY A 23 11.887 29.498 23.997 1.00 0.00 H new ATOM 353 N GLU A 24 11.797 28.025 21.519 1.00 0.00 N ATOM 354 CA GLU A 24 11.340 27.185 20.403 1.00 0.00 C ATOM 355 C GLU A 24 12.479 26.934 19.402 1.00 0.00 C ATOM 356 O GLU A 24 12.765 25.784 19.070 1.00 0.00 O ATOM 357 CB GLU A 24 10.137 27.826 19.685 1.00 0.00 C ATOM 358 CG GLU A 24 8.942 28.195 20.582 1.00 0.00 C ATOM 359 CD GLU A 24 8.236 27.008 21.253 1.00 0.00 C ATOM 360 OE1 GLU A 24 8.151 25.899 20.670 1.00 0.00 O ATOM 361 OE2 GLU A 24 7.648 27.218 22.344 1.00 0.00 O ATOM 0 H GLU A 24 12.281 28.870 21.215 1.00 0.00 H new ATOM 0 HA GLU A 24 11.025 26.228 20.819 1.00 0.00 H new ATOM 0 HB2 GLU A 24 10.479 28.728 19.178 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.790 27.139 18.913 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.288 28.877 21.358 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.212 28.739 19.982 1.00 0.00 H new ATOM 368 N GLU A 25 13.174 27.989 18.961 1.00 0.00 N ATOM 369 CA GLU A 25 14.266 27.899 17.981 1.00 0.00 C ATOM 370 C GLU A 25 15.619 27.541 18.616 1.00 0.00 C ATOM 371 O GLU A 25 15.849 27.745 19.814 1.00 0.00 O ATOM 372 CB GLU A 25 14.367 29.194 17.153 1.00 0.00 C ATOM 373 CG GLU A 25 13.226 29.385 16.140 1.00 0.00 C ATOM 374 CD GLU A 25 13.409 28.539 14.871 1.00 0.00 C ATOM 375 OE1 GLU A 25 13.450 27.288 14.948 1.00 0.00 O ATOM 376 OE2 GLU A 25 13.465 29.096 13.748 1.00 0.00 O ATOM 0 H GLU A 25 12.993 28.941 19.278 1.00 0.00 H new ATOM 0 HA GLU A 25 14.016 27.075 17.313 1.00 0.00 H new ATOM 0 HB2 GLU A 25 14.381 30.046 17.832 1.00 0.00 H new ATOM 0 HB3 GLU A 25 15.317 29.197 16.618 1.00 0.00 H new ATOM 0 HG2 GLU A 25 12.279 29.123 16.612 1.00 0.00 H new ATOM 0 HG3 GLU A 25 13.164 30.438 15.864 1.00 0.00 H new ATOM 383 N CYS A 26 16.514 26.981 17.794 1.00 0.00 N ATOM 384 CA CYS A 26 17.779 26.385 18.204 1.00 0.00 C ATOM 385 C CYS A 26 18.999 27.027 17.525 1.00 0.00 C ATOM 386 O CYS A 26 19.009 27.264 16.314 1.00 0.00 O ATOM 387 CB CYS A 26 17.708 24.884 17.910 1.00 0.00 C ATOM 388 SG CYS A 26 19.101 23.933 18.565 1.00 0.00 S ATOM 0 H CYS A 26 16.366 26.932 16.786 1.00 0.00 H new ATOM 0 HA CYS A 26 17.919 26.564 19.270 1.00 0.00 H new ATOM 0 HB2 CYS A 26 16.783 24.487 18.328 1.00 0.00 H new ATOM 0 HB3 CYS A 26 17.659 24.738 16.831 1.00 0.00 H new ATOM 393 N LYS A 27 20.056 27.238 18.315 1.00 0.00 N ATOM 394 CA LYS A 27 21.416 27.624 17.898 1.00 0.00 C ATOM 395 C LYS A 27 22.414 26.555 18.360 1.00 0.00 C ATOM 396 O LYS A 27 22.010 25.577 18.991 1.00 0.00 O ATOM 397 CB LYS A 27 21.734 29.018 18.469 1.00 0.00 C ATOM 398 CG LYS A 27 20.825 30.149 17.952 1.00 0.00 C ATOM 399 CD LYS A 27 21.021 30.414 16.456 1.00 0.00 C ATOM 400 CE LYS A 27 20.063 31.508 15.981 1.00 0.00 C ATOM 401 NZ LYS A 27 20.370 31.945 14.598 1.00 0.00 N ATOM 0 H LYS A 27 19.985 27.139 19.328 1.00 0.00 H new ATOM 0 HA LYS A 27 21.490 27.685 16.812 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.657 28.977 19.555 1.00 0.00 H new ATOM 0 HB3 LYS A 27 22.769 29.265 18.232 1.00 0.00 H new ATOM 0 HG2 LYS A 27 19.783 29.889 18.139 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.031 31.062 18.511 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.051 30.715 16.265 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.847 29.498 15.891 1.00 0.00 H new ATOM 0 HE2 LYS A 27 19.038 31.139 16.027 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.124 32.363 16.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 19.700 32.687 14.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 21.339 32.320 14.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 20.287 31.135 13.951 1.00 0.00 H new ATOM 415 N CYS A 28 23.704 26.700 18.058 1.00 0.00 N ATOM 416 CA CYS A 28 24.712 25.700 18.394 1.00 0.00 C ATOM 417 C CYS A 28 26.012 26.347 18.837 1.00 0.00 C ATOM 418 O CYS A 28 26.338 27.468 18.435 1.00 0.00 O ATOM 419 CB CYS A 28 25.030 24.789 17.208 1.00 0.00 C ATOM 420 SG CYS A 28 23.668 23.825 16.522 1.00 0.00 S ATOM 0 H CYS A 28 24.078 27.516 17.573 1.00 0.00 H new ATOM 0 HA CYS A 28 24.287 25.113 19.208 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.444 25.405 16.410 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.814 24.096 17.514 1.00 0.00 H new ATOM 425 N VAL A 29 26.784 25.603 19.618 1.00 0.00 N ATOM 426 CA VAL A 29 28.078 26.013 20.162 1.00 0.00 C ATOM 427 C VAL A 29 28.985 24.793 20.398 1.00 0.00 C ATOM 428 O VAL A 29 28.472 23.675 20.519 1.00 0.00 O ATOM 429 CB VAL A 29 27.887 26.808 21.465 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.464 28.262 21.240 1.00 0.00 C ATOM 431 CG2 VAL A 29 26.905 26.159 22.445 1.00 0.00 C ATOM 0 H VAL A 29 26.518 24.660 19.903 1.00 0.00 H new ATOM 0 HA VAL A 29 28.565 26.659 19.432 1.00 0.00 H new ATOM 0 HB VAL A 29 28.882 26.796 21.909 1.00 0.00 H new ATOM 0 HG11 VAL A 29 27.348 28.760 22.202 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.226 28.776 20.654 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.516 28.286 20.703 1.00 0.00 H new ATOM 0 HG21 VAL A 29 26.822 26.776 23.339 1.00 0.00 H new ATOM 0 HG22 VAL A 29 25.926 26.070 21.974 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.267 25.168 22.720 1.00 0.00 H new ATOM 441 N PRO A 30 30.320 24.962 20.460 1.00 0.00 N ATOM 442 CA PRO A 30 31.258 23.887 20.798 1.00 0.00 C ATOM 443 C PRO A 30 30.975 23.228 22.161 1.00 0.00 C ATOM 444 O PRO A 30 30.317 23.820 23.024 1.00 0.00 O ATOM 445 CB PRO A 30 32.644 24.547 20.787 1.00 0.00 C ATOM 446 CG PRO A 30 32.479 25.733 19.843 1.00 0.00 C ATOM 447 CD PRO A 30 31.052 26.180 20.129 1.00 0.00 C ATOM 0 HA PRO A 30 31.170 23.072 20.080 1.00 0.00 H new ATOM 0 HB2 PRO A 30 32.941 24.869 21.785 1.00 0.00 H new ATOM 0 HB3 PRO A 30 33.411 23.859 20.433 1.00 0.00 H new ATOM 0 HG2 PRO A 30 33.202 26.522 20.051 1.00 0.00 H new ATOM 0 HG3 PRO A 30 32.614 25.445 18.800 1.00 0.00 H new ATOM 0 HD2 PRO A 30 31.022 26.892 20.954 1.00 0.00 H new ATOM 0 HD3 PRO A 30 30.615 26.677 19.263 1.00 0.00 H new ATOM 455 N TYR A 31 31.522 22.024 22.379 1.00 0.00 N ATOM 456 CA TYR A 31 31.533 21.361 23.698 1.00 0.00 C ATOM 457 C TYR A 31 32.224 22.217 24.756 1.00 0.00 C ATOM 458 O TYR A 31 33.364 22.685 24.512 1.00 0.00 O ATOM 459 CB TYR A 31 32.203 19.978 23.625 1.00 0.00 C ATOM 460 CG TYR A 31 31.397 18.911 22.912 1.00 0.00 C ATOM 461 CD1 TYR A 31 30.396 18.197 23.601 1.00 0.00 C ATOM 462 CD2 TYR A 31 31.664 18.618 21.563 1.00 0.00 C ATOM 463 CE1 TYR A 31 29.656 17.199 22.934 1.00 0.00 C ATOM 464 CE2 TYR A 31 30.911 17.643 20.889 1.00 0.00 C ATOM 465 CZ TYR A 31 29.902 16.931 21.570 1.00 0.00 C ATOM 466 OH TYR A 31 29.186 15.977 20.922 1.00 0.00 O ATOM 467 OXT TYR A 31 31.650 22.364 25.860 1.00 0.00 O ATOM 0 H TYR A 31 31.972 21.477 21.645 1.00 0.00 H new ATOM 0 HA TYR A 31 30.491 21.230 23.991 1.00 0.00 H new ATOM 0 HB2 TYR A 31 33.164 20.083 23.121 1.00 0.00 H new ATOM 0 HB3 TYR A 31 32.410 19.638 24.640 1.00 0.00 H new ATOM 0 HD1 TYR A 31 30.196 18.414 24.640 1.00 0.00 H new ATOM 0 HD2 TYR A 31 32.451 19.145 21.043 1.00 0.00 H new ATOM 0 HE1 TYR A 31 28.901 16.640 23.467 1.00 0.00 H new ATOM 0 HE2 TYR A 31 31.105 17.438 19.847 1.00 0.00 H new ATOM 0 HH TYR A 31 29.482 15.923 19.989 1.00 0.00 H new TER 477 TYR A 31