USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 GLN : amide:sc= 0 X(o=0,f=-0.089) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.36 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0.212 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.777 -2.297 1.440 1.00 63.13 N ATOM 2 CA ALA A 1 7.793 -0.931 0.930 1.00 23.45 C ATOM 3 C ALA A 1 6.498 -0.203 1.271 1.00 34.22 C ATOM 4 O ALA A 1 5.414 -0.624 0.868 1.00 53.10 O ATOM 5 CB ALA A 1 8.021 -0.932 -0.574 1.00 0.31 C ATOM 0 H1 ALA A 1 8.670 -2.770 1.194 1.00 63.13 H new ATOM 0 H2 ALA A 1 7.667 -2.280 2.474 1.00 63.13 H new ATOM 0 H3 ALA A 1 6.982 -2.817 1.016 1.00 63.13 H new ATOM 0 HA ALA A 1 8.615 -0.399 1.410 1.00 23.45 H new ATOM 0 HB1 ALA A 1 8.031 0.094 -0.941 1.00 0.31 H new ATOM 0 HB2 ALA A 1 8.977 -1.406 -0.797 1.00 0.31 H new ATOM 0 HB3 ALA A 1 7.219 -1.485 -1.063 1.00 0.31 H new ATOM 11 N ALA A 2 6.617 0.891 2.017 1.00 63.54 N ATOM 12 CA ALA A 2 5.455 1.678 2.410 1.00 24.32 C ATOM 13 C ALA A 2 5.063 2.663 1.315 1.00 43.43 C ATOM 14 O ALA A 2 4.089 2.450 0.594 1.00 45.21 O ATOM 15 CB ALA A 2 5.734 2.415 3.712 1.00 51.24 C ATOM 0 H ALA A 2 7.507 1.252 2.361 1.00 63.54 H new ATOM 0 HA ALA A 2 4.619 0.996 2.563 1.00 24.32 H new ATOM 0 HB1 ALA A 2 4.858 2.999 3.994 1.00 51.24 H new ATOM 0 HB2 ALA A 2 5.958 1.693 4.498 1.00 51.24 H new ATOM 0 HB3 ALA A 2 6.586 3.081 3.578 1.00 51.24 H new ATOM 21 N GLY A 3 5.829 3.744 1.196 1.00 55.32 N ATOM 22 CA GLY A 3 5.544 4.747 0.186 1.00 10.22 C ATOM 23 C GLY A 3 6.776 5.536 -0.210 1.00 52.45 C ATOM 24 O GLY A 3 7.845 4.964 -0.423 1.00 14.43 O ATOM 0 H GLY A 3 6.641 3.943 1.780 1.00 55.32 H new ATOM 0 HA2 GLY A 3 5.128 4.262 -0.697 1.00 10.22 H new ATOM 0 HA3 GLY A 3 4.783 5.431 0.562 1.00 10.22 H new ATOM 28 N GLN A 4 6.626 6.853 -0.312 1.00 52.12 N ATOM 29 CA GLN A 4 7.735 7.721 -0.689 1.00 3.03 C ATOM 30 C GLN A 4 8.499 8.194 0.544 1.00 53.41 C ATOM 31 O GLN A 4 7.907 8.456 1.591 1.00 34.24 O ATOM 32 CB GLN A 4 7.222 8.926 -1.479 1.00 64.24 C ATOM 33 CG GLN A 4 6.402 8.547 -2.702 1.00 21.22 C ATOM 34 CD GLN A 4 6.015 9.749 -3.541 1.00 21.24 C ATOM 35 OE1 GLN A 4 6.862 10.565 -3.905 1.00 22.20 O ATOM 36 NE2 GLN A 4 4.729 9.864 -3.852 1.00 44.40 N ATOM 0 H GLN A 4 5.748 7.342 -0.139 1.00 52.12 H new ATOM 0 HA GLN A 4 8.415 7.147 -1.318 1.00 3.03 H new ATOM 0 HB2 GLN A 4 6.614 9.548 -0.822 1.00 64.24 H new ATOM 0 HB3 GLN A 4 8.072 9.531 -1.795 1.00 64.24 H new ATOM 0 HG2 GLN A 4 6.972 7.849 -3.315 1.00 21.22 H new ATOM 0 HG3 GLN A 4 5.499 8.026 -2.382 1.00 21.22 H new ATOM 0 HE21 GLN A 4 4.062 9.164 -3.529 1.00 44.40 H new ATOM 0 HE22 GLN A 4 4.409 10.653 -4.414 1.00 44.40 H new ATOM 45 N CYS A 5 9.817 8.302 0.412 1.00 14.22 N ATOM 46 CA CYS A 5 10.662 8.743 1.515 1.00 42.12 C ATOM 47 C CYS A 5 10.401 10.209 1.848 1.00 14.14 C ATOM 48 O CYS A 5 9.912 10.969 1.012 1.00 3.40 O ATOM 49 CB CYS A 5 12.138 8.544 1.164 1.00 21.15 C ATOM 50 SG CYS A 5 12.570 6.834 0.708 1.00 33.13 S ATOM 0 H CYS A 5 10.323 8.090 -0.448 1.00 14.22 H new ATOM 0 HA CYS A 5 10.418 8.141 2.390 1.00 42.12 H new ATOM 0 HB2 CYS A 5 12.396 9.205 0.337 1.00 21.15 H new ATOM 0 HB3 CYS A 5 12.747 8.846 2.016 1.00 21.15 H new ATOM 55 N TYR A 6 10.729 10.598 3.075 1.00 1.41 N ATOM 56 CA TYR A 6 10.528 11.972 3.521 1.00 40.25 C ATOM 57 C TYR A 6 11.834 12.759 3.467 1.00 61.11 C ATOM 58 O TYR A 6 12.808 12.412 4.135 1.00 3.41 O ATOM 59 CB TYR A 6 9.966 11.992 4.943 1.00 53.21 C ATOM 60 CG TYR A 6 9.110 13.203 5.239 1.00 73.14 C ATOM 61 CD1 TYR A 6 8.049 13.547 4.410 1.00 74.11 C ATOM 62 CD2 TYR A 6 9.362 14.003 6.346 1.00 43.54 C ATOM 63 CE1 TYR A 6 7.264 14.653 4.676 1.00 61.44 C ATOM 64 CE2 TYR A 6 8.582 15.110 6.620 1.00 42.01 C ATOM 65 CZ TYR A 6 7.535 15.431 5.782 1.00 75.41 C ATOM 66 OH TYR A 6 6.756 16.533 6.051 1.00 60.01 O ATOM 0 H TYR A 6 11.135 9.981 3.779 1.00 1.41 H new ATOM 0 HA TYR A 6 9.812 12.444 2.848 1.00 40.25 H new ATOM 0 HB2 TYR A 6 9.374 11.091 5.103 1.00 53.21 H new ATOM 0 HB3 TYR A 6 10.793 11.960 5.652 1.00 53.21 H new ATOM 0 HD1 TYR A 6 7.834 12.940 3.543 1.00 74.11 H new ATOM 0 HD2 TYR A 6 10.182 13.755 7.004 1.00 43.54 H new ATOM 0 HE1 TYR A 6 6.443 14.907 4.022 1.00 61.44 H new ATOM 0 HE2 TYR A 6 8.791 15.721 7.486 1.00 42.01 H new ATOM 0 HH TYR A 6 7.079 16.971 6.866 1.00 60.01 H new ATOM 76 N ARG A 7 11.845 13.820 2.667 1.00 4.32 N ATOM 77 CA ARG A 7 13.031 14.657 2.525 1.00 53.02 C ATOM 78 C ARG A 7 14.274 13.804 2.289 1.00 35.42 C ATOM 79 O ARG A 7 15.366 14.141 2.743 1.00 30.13 O ATOM 80 CB ARG A 7 13.222 15.523 3.771 1.00 5.11 C ATOM 81 CG ARG A 7 14.011 16.797 3.513 1.00 71.55 C ATOM 82 CD ARG A 7 14.464 17.444 4.811 1.00 3.54 C ATOM 83 NE ARG A 7 15.523 18.427 4.593 1.00 72.43 N ATOM 84 CZ ARG A 7 15.945 19.272 5.526 1.00 1.12 C ATOM 85 NH1 ARG A 7 15.402 19.255 6.736 1.00 71.05 N ATOM 86 NH2 ARG A 7 16.913 20.137 5.251 1.00 62.21 N ATOM 0 H ARG A 7 11.047 14.121 2.108 1.00 4.32 H new ATOM 0 HA ARG A 7 12.887 15.304 1.660 1.00 53.02 H new ATOM 0 HB2 ARG A 7 12.244 15.787 4.173 1.00 5.11 H new ATOM 0 HB3 ARG A 7 13.733 14.938 4.535 1.00 5.11 H new ATOM 0 HG2 ARG A 7 14.880 16.569 2.896 1.00 71.55 H new ATOM 0 HG3 ARG A 7 13.396 17.499 2.950 1.00 71.55 H new ATOM 0 HD2 ARG A 7 13.613 17.928 5.291 1.00 3.54 H new ATOM 0 HD3 ARG A 7 14.820 16.674 5.495 1.00 3.54 H new ATOM 0 HE ARG A 7 15.962 18.466 3.673 1.00 72.43 H new ATOM 0 HH11 ARG A 7 14.658 18.591 6.952 1.00 71.05 H new ATOM 0 HH12 ARG A 7 15.728 19.905 7.451 1.00 71.05 H new ATOM 0 HH21 ARG A 7 17.334 20.153 4.322 1.00 62.21 H new ATOM 0 HH22 ARG A 7 17.236 20.786 5.969 1.00 62.21 H new ATOM 100 N GLY A 8 14.098 12.695 1.576 1.00 52.21 N ATOM 101 CA GLY A 8 15.213 11.810 1.293 1.00 12.51 C ATOM 102 C GLY A 8 15.602 10.967 2.491 1.00 75.42 C ATOM 103 O GLY A 8 16.777 10.653 2.683 1.00 55.24 O ATOM 0 H GLY A 8 13.203 12.394 1.190 1.00 52.21 H new ATOM 0 HA2 GLY A 8 14.952 11.156 0.462 1.00 12.51 H new ATOM 0 HA3 GLY A 8 16.071 12.402 0.975 1.00 12.51 H new ATOM 107 N ARG A 9 14.613 10.599 3.300 1.00 61.05 N ATOM 108 CA ARG A 9 14.858 9.789 4.487 1.00 64.25 C ATOM 109 C ARG A 9 13.613 8.994 4.869 1.00 63.31 C ATOM 110 O ARG A 9 12.503 9.525 4.878 1.00 54.24 O ATOM 111 CB ARG A 9 15.289 10.676 5.656 1.00 52.32 C ATOM 112 CG ARG A 9 16.074 9.936 6.726 1.00 72.40 C ATOM 113 CD ARG A 9 15.259 9.769 7.999 1.00 22.51 C ATOM 114 NE ARG A 9 15.556 10.810 8.979 1.00 31.33 N ATOM 115 CZ ARG A 9 16.608 10.778 9.790 1.00 60.14 C ATOM 116 NH1 ARG A 9 17.459 9.763 9.736 1.00 24.15 N ATOM 117 NH2 ARG A 9 16.811 11.763 10.655 1.00 15.10 N ATOM 0 H ARG A 9 13.635 10.849 3.155 1.00 61.05 H new ATOM 0 HA ARG A 9 15.660 9.087 4.258 1.00 64.25 H new ATOM 0 HB2 ARG A 9 15.897 11.496 5.274 1.00 52.32 H new ATOM 0 HB3 ARG A 9 14.403 11.120 6.110 1.00 52.32 H new ATOM 0 HG2 ARG A 9 16.369 8.956 6.350 1.00 72.40 H new ATOM 0 HG3 ARG A 9 16.991 10.481 6.949 1.00 72.40 H new ATOM 0 HD2 ARG A 9 14.197 9.793 7.755 1.00 22.51 H new ATOM 0 HD3 ARG A 9 15.464 8.791 8.435 1.00 22.51 H new ATOM 0 HE ARG A 9 14.921 11.605 9.045 1.00 31.33 H new ATOM 0 HH11 ARG A 9 17.307 9.005 9.071 1.00 24.15 H new ATOM 0 HH12 ARG A 9 18.266 9.740 10.359 1.00 24.15 H new ATOM 0 HH21 ARG A 9 16.159 12.546 10.698 1.00 15.10 H new ATOM 0 HH22 ARG A 9 17.619 11.737 11.277 1.00 15.10 H new ATOM 131 N CYS A 10 13.806 7.717 5.184 1.00 44.31 N ATOM 132 CA CYS A 10 12.700 6.848 5.566 1.00 25.22 C ATOM 133 C CYS A 10 12.686 6.618 7.075 1.00 72.44 C ATOM 134 O CYS A 10 13.456 7.230 7.814 1.00 12.40 O ATOM 135 CB CYS A 10 12.802 5.507 4.836 1.00 41.44 C ATOM 136 SG CYS A 10 12.693 5.639 3.022 1.00 71.01 S ATOM 0 H CYS A 10 14.719 7.262 5.182 1.00 44.31 H new ATOM 0 HA CYS A 10 11.769 7.339 5.282 1.00 25.22 H new ATOM 0 HB2 CYS A 10 13.748 5.033 5.099 1.00 41.44 H new ATOM 0 HB3 CYS A 10 12.007 4.851 5.190 1.00 41.44 H new ATOM 141 N SER A 11 11.804 5.730 7.524 1.00 64.44 N ATOM 142 CA SER A 11 11.686 5.420 8.944 1.00 45.53 C ATOM 143 C SER A 11 11.382 3.940 9.154 1.00 4.30 C ATOM 144 O SER A 11 11.405 3.150 8.211 1.00 3.23 O ATOM 145 CB SER A 11 10.590 6.274 9.584 1.00 51.02 C ATOM 146 OG SER A 11 10.843 7.655 9.395 1.00 44.41 O ATOM 0 H SER A 11 11.161 5.213 6.925 1.00 64.44 H new ATOM 0 HA SER A 11 12.639 5.648 9.421 1.00 45.53 H new ATOM 0 HB2 SER A 11 9.624 6.016 9.151 1.00 51.02 H new ATOM 0 HB3 SER A 11 10.530 6.055 10.650 1.00 51.02 H new ATOM 0 HG SER A 11 10.127 8.179 9.812 1.00 44.41 H new ATOM 152 N GLY A 12 11.097 3.572 10.400 1.00 44.14 N ATOM 153 CA GLY A 12 10.793 2.188 10.713 1.00 51.23 C ATOM 154 C GLY A 12 11.939 1.253 10.381 1.00 74.03 C ATOM 155 O GLY A 12 11.740 0.050 10.219 1.00 21.43 O ATOM 0 H GLY A 12 11.071 4.207 11.197 1.00 44.14 H new ATOM 0 HA2 GLY A 12 10.554 2.103 11.773 1.00 51.23 H new ATOM 0 HA3 GLY A 12 9.905 1.880 10.160 1.00 51.23 H new ATOM 159 N GLY A 13 13.143 1.808 10.276 1.00 35.24 N ATOM 160 CA GLY A 13 14.306 1.001 9.960 1.00 64.21 C ATOM 161 C GLY A 13 14.339 0.576 8.505 1.00 2.22 C ATOM 162 O GLY A 13 15.034 -0.375 8.144 1.00 51.44 O ATOM 0 H GLY A 13 13.333 2.802 10.404 1.00 35.24 H new ATOM 0 HA2 GLY A 13 15.210 1.565 10.191 1.00 64.21 H new ATOM 0 HA3 GLY A 13 14.313 0.115 10.594 1.00 64.21 H new ATOM 166 N LEU A 14 13.586 1.280 7.668 1.00 54.30 N ATOM 167 CA LEU A 14 13.530 0.970 6.244 1.00 54.24 C ATOM 168 C LEU A 14 14.631 1.702 5.483 1.00 13.22 C ATOM 169 O LEU A 14 15.354 2.521 6.052 1.00 62.52 O ATOM 170 CB LEU A 14 12.162 1.348 5.673 1.00 53.34 C ATOM 171 CG LEU A 14 11.000 0.428 6.048 1.00 31.12 C ATOM 172 CD1 LEU A 14 9.672 1.055 5.652 1.00 64.05 C ATOM 173 CD2 LEU A 14 11.165 -0.935 5.392 1.00 44.14 C ATOM 0 H LEU A 14 13.006 2.070 7.951 1.00 54.30 H new ATOM 0 HA LEU A 14 13.683 -0.103 6.125 1.00 54.24 H new ATOM 0 HB2 LEU A 14 11.920 2.358 6.002 1.00 53.34 H new ATOM 0 HB3 LEU A 14 12.240 1.377 4.586 1.00 53.34 H new ATOM 0 HG LEU A 14 11.005 0.292 7.129 1.00 31.12 H new ATOM 0 HD11 LEU A 14 8.857 0.385 5.927 1.00 64.05 H new ATOM 0 HD12 LEU A 14 9.550 2.006 6.170 1.00 64.05 H new ATOM 0 HD13 LEU A 14 9.656 1.223 4.575 1.00 64.05 H new ATOM 0 HD21 LEU A 14 10.329 -1.576 5.670 1.00 44.14 H new ATOM 0 HD22 LEU A 14 11.187 -0.817 4.309 1.00 44.14 H new ATOM 0 HD23 LEU A 14 12.098 -1.389 5.727 1.00 44.14 H new ATOM 185 N CYS A 15 14.751 1.404 4.194 1.00 40.11 N ATOM 186 CA CYS A 15 15.762 2.034 3.354 1.00 42.32 C ATOM 187 C CYS A 15 15.121 2.711 2.145 1.00 21.44 C ATOM 188 O CYS A 15 14.124 2.229 1.606 1.00 23.45 O ATOM 189 CB CYS A 15 16.787 0.998 2.888 1.00 34.21 C ATOM 190 SG CYS A 15 17.780 0.278 4.234 1.00 23.53 S ATOM 0 H CYS A 15 14.160 0.729 3.708 1.00 40.11 H new ATOM 0 HA CYS A 15 16.269 2.795 3.948 1.00 42.32 H new ATOM 0 HB2 CYS A 15 16.265 0.196 2.366 1.00 34.21 H new ATOM 0 HB3 CYS A 15 17.457 1.465 2.166 1.00 34.21 H new ATOM 195 N CYS A 16 15.700 3.830 1.725 1.00 41.13 N ATOM 196 CA CYS A 16 15.187 4.574 0.581 1.00 72.14 C ATOM 197 C CYS A 16 15.697 3.979 -0.729 1.00 22.45 C ATOM 198 O CYS A 16 16.901 3.804 -0.915 1.00 43.03 O ATOM 199 CB CYS A 16 15.595 6.045 0.678 1.00 54.32 C ATOM 200 SG CYS A 16 14.454 7.190 -0.163 1.00 63.05 S ATOM 0 H CYS A 16 16.525 4.242 2.160 1.00 41.13 H new ATOM 0 HA CYS A 16 14.099 4.504 0.592 1.00 72.14 H new ATOM 0 HB2 CYS A 16 15.663 6.324 1.730 1.00 54.32 H new ATOM 0 HB3 CYS A 16 16.591 6.164 0.252 1.00 54.32 H new ATOM 205 N SER A 17 14.772 3.669 -1.632 1.00 3.33 N ATOM 206 CA SER A 17 15.128 3.090 -2.922 1.00 54.51 C ATOM 207 C SER A 17 15.555 4.176 -3.905 1.00 53.04 C ATOM 208 O SER A 17 15.391 5.368 -3.643 1.00 31.30 O ATOM 209 CB SER A 17 13.947 2.304 -3.494 1.00 73.05 C ATOM 210 OG SER A 17 13.009 3.169 -4.112 1.00 65.24 O ATOM 0 H SER A 17 13.771 3.809 -1.494 1.00 3.33 H new ATOM 0 HA SER A 17 15.968 2.412 -2.770 1.00 54.51 H new ATOM 0 HB2 SER A 17 14.308 1.576 -4.220 1.00 73.05 H new ATOM 0 HB3 SER A 17 13.459 1.743 -2.697 1.00 73.05 H new ATOM 0 HG SER A 17 12.265 2.642 -4.471 1.00 65.24 H new ATOM 216 N LYS A 18 16.104 3.755 -5.040 1.00 13.02 N ATOM 217 CA LYS A 18 16.554 4.689 -6.065 1.00 24.20 C ATOM 218 C LYS A 18 15.368 5.378 -6.732 1.00 5.52 C ATOM 219 O LYS A 18 15.540 6.328 -7.496 1.00 40.41 O ATOM 220 CB LYS A 18 17.391 3.958 -7.118 1.00 32.24 C ATOM 221 CG LYS A 18 18.696 3.399 -6.577 1.00 75.10 C ATOM 222 CD LYS A 18 19.876 3.796 -7.448 1.00 74.10 C ATOM 223 CE LYS A 18 21.115 2.981 -7.113 1.00 21.34 C ATOM 224 NZ LYS A 18 22.230 3.840 -6.626 1.00 54.44 N ATOM 0 H LYS A 18 16.248 2.772 -5.273 1.00 13.02 H new ATOM 0 HA LYS A 18 17.169 5.449 -5.584 1.00 24.20 H new ATOM 0 HB2 LYS A 18 16.802 3.142 -7.536 1.00 32.24 H new ATOM 0 HB3 LYS A 18 17.611 4.644 -7.936 1.00 32.24 H new ATOM 0 HG2 LYS A 18 18.854 3.761 -5.561 1.00 75.10 H new ATOM 0 HG3 LYS A 18 18.632 2.312 -6.522 1.00 75.10 H new ATOM 0 HD2 LYS A 18 19.619 3.654 -8.498 1.00 74.10 H new ATOM 0 HD3 LYS A 18 20.089 4.856 -7.313 1.00 74.10 H new ATOM 0 HE2 LYS A 18 20.868 2.241 -6.352 1.00 21.34 H new ATOM 0 HE3 LYS A 18 21.439 2.433 -7.998 1.00 21.34 H new ATOM 0 HZ1 LYS A 18 23.056 3.247 -6.409 1.00 54.44 H new ATOM 0 HZ2 LYS A 18 22.483 4.530 -7.362 1.00 54.44 H new ATOM 0 HZ3 LYS A 18 21.930 4.344 -5.767 1.00 54.44 H new ATOM 238 N TYR A 19 14.167 4.896 -6.437 1.00 32.43 N ATOM 239 CA TYR A 19 12.953 5.465 -7.009 1.00 14.44 C ATOM 240 C TYR A 19 12.271 6.403 -6.017 1.00 3.42 C ATOM 241 O TYR A 19 11.202 6.947 -6.292 1.00 65.32 O ATOM 242 CB TYR A 19 11.987 4.353 -7.421 1.00 63.21 C ATOM 243 CG TYR A 19 12.252 3.804 -8.805 1.00 30.32 C ATOM 244 CD1 TYR A 19 11.675 4.386 -9.927 1.00 35.14 C ATOM 245 CD2 TYR A 19 13.078 2.702 -8.990 1.00 43.44 C ATOM 246 CE1 TYR A 19 11.913 3.887 -11.193 1.00 12.32 C ATOM 247 CE2 TYR A 19 13.323 2.198 -10.253 1.00 24.02 C ATOM 248 CZ TYR A 19 12.738 2.794 -11.351 1.00 23.43 C ATOM 249 OH TYR A 19 12.979 2.293 -12.610 1.00 12.22 O ATOM 0 H TYR A 19 14.008 4.112 -5.804 1.00 32.43 H new ATOM 0 HA TYR A 19 13.234 6.039 -7.892 1.00 14.44 H new ATOM 0 HB2 TYR A 19 12.052 3.540 -6.698 1.00 63.21 H new ATOM 0 HB3 TYR A 19 10.967 4.735 -7.380 1.00 63.21 H new ATOM 0 HD1 TYR A 19 11.029 5.243 -9.807 1.00 35.14 H new ATOM 0 HD2 TYR A 19 13.536 2.232 -8.132 1.00 43.44 H new ATOM 0 HE1 TYR A 19 11.455 4.351 -12.054 1.00 12.32 H new ATOM 0 HE2 TYR A 19 13.969 1.342 -10.380 1.00 24.02 H new ATOM 0 HH TYR A 19 13.582 1.523 -12.546 1.00 12.22 H new ATOM 259 N GLY A 20 12.900 6.589 -4.860 1.00 20.11 N ATOM 260 CA GLY A 20 12.342 7.462 -3.844 1.00 35.53 C ATOM 261 C GLY A 20 11.332 6.753 -2.963 1.00 14.43 C ATOM 262 O GLY A 20 10.642 7.387 -2.163 1.00 42.34 O ATOM 0 H GLY A 20 13.786 6.151 -4.609 1.00 20.11 H new ATOM 0 HA2 GLY A 20 13.148 7.855 -3.224 1.00 35.53 H new ATOM 0 HA3 GLY A 20 11.864 8.316 -4.325 1.00 35.53 H new ATOM 266 N TYR A 21 11.242 5.436 -3.109 1.00 42.20 N ATOM 267 CA TYR A 21 10.306 4.642 -2.323 1.00 31.41 C ATOM 268 C TYR A 21 11.040 3.824 -1.265 1.00 20.33 C ATOM 269 O TYR A 21 12.081 3.225 -1.537 1.00 43.51 O ATOM 270 CB TYR A 21 9.502 3.713 -3.234 1.00 60.23 C ATOM 271 CG TYR A 21 8.662 4.445 -4.256 1.00 42.32 C ATOM 272 CD1 TYR A 21 9.243 5.016 -5.382 1.00 21.20 C ATOM 273 CD2 TYR A 21 7.287 4.566 -4.096 1.00 62.02 C ATOM 274 CE1 TYR A 21 8.480 5.687 -6.318 1.00 34.44 C ATOM 275 CE2 TYR A 21 6.516 5.234 -5.028 1.00 35.34 C ATOM 276 CZ TYR A 21 7.116 5.793 -6.136 1.00 64.41 C ATOM 277 OH TYR A 21 6.352 6.459 -7.067 1.00 22.24 O ATOM 0 H TYR A 21 11.806 4.896 -3.765 1.00 42.20 H new ATOM 0 HA TYR A 21 9.623 5.326 -1.819 1.00 31.41 H new ATOM 0 HB2 TYR A 21 10.188 3.043 -3.753 1.00 60.23 H new ATOM 0 HB3 TYR A 21 8.851 3.090 -2.620 1.00 60.23 H new ATOM 0 HD1 TYR A 21 10.310 4.934 -5.528 1.00 21.20 H new ATOM 0 HD2 TYR A 21 6.813 4.131 -3.229 1.00 62.02 H new ATOM 0 HE1 TYR A 21 8.948 6.126 -7.187 1.00 34.44 H new ATOM 0 HE2 TYR A 21 5.448 5.318 -4.889 1.00 35.34 H new ATOM 0 HH TYR A 21 5.412 6.442 -6.791 1.00 22.24 H new ATOM 287 N CYS A 22 10.489 3.802 -0.056 1.00 1.13 N ATOM 288 CA CYS A 22 11.089 3.059 1.045 1.00 21.54 C ATOM 289 C CYS A 22 10.820 1.563 0.902 1.00 3.22 C ATOM 290 O CYS A 22 9.858 1.154 0.255 1.00 74.02 O ATOM 291 CB CYS A 22 10.544 3.560 2.384 1.00 34.10 C ATOM 292 SG CYS A 22 10.646 5.366 2.599 1.00 52.00 S ATOM 0 H CYS A 22 9.627 4.291 0.186 1.00 1.13 H new ATOM 0 HA CYS A 22 12.166 3.222 1.015 1.00 21.54 H new ATOM 0 HB2 CYS A 22 9.503 3.252 2.479 1.00 34.10 H new ATOM 0 HB3 CYS A 22 11.094 3.077 3.192 1.00 34.10 H new ATOM 297 N GLY A 23 11.679 0.752 1.512 1.00 24.10 N ATOM 298 CA GLY A 23 11.518 -0.689 1.441 1.00 52.52 C ATOM 299 C GLY A 23 12.681 -1.434 2.065 1.00 13.11 C ATOM 300 O GLY A 23 13.395 -0.890 2.907 1.00 31.34 O ATOM 0 H GLY A 23 12.484 1.067 2.054 1.00 24.10 H new ATOM 0 HA2 GLY A 23 10.595 -0.974 1.946 1.00 52.52 H new ATOM 0 HA3 GLY A 23 11.416 -0.989 0.398 1.00 52.52 H new ATOM 304 N SER A 24 12.871 -2.683 1.653 1.00 73.23 N ATOM 305 CA SER A 24 13.952 -3.507 2.181 1.00 11.43 C ATOM 306 C SER A 24 14.733 -4.169 1.051 1.00 41.25 C ATOM 307 O SER A 24 14.526 -3.865 -0.123 1.00 51.34 O ATOM 308 CB SER A 24 13.394 -4.574 3.124 1.00 31.34 C ATOM 309 OG SER A 24 14.433 -5.203 3.855 1.00 51.13 O ATOM 0 H SER A 24 12.290 -3.147 0.955 1.00 73.23 H new ATOM 0 HA SER A 24 14.630 -2.860 2.737 1.00 11.43 H new ATOM 0 HB2 SER A 24 12.684 -4.118 3.814 1.00 31.34 H new ATOM 0 HB3 SER A 24 12.846 -5.321 2.550 1.00 31.34 H new ATOM 0 HG SER A 24 14.050 -5.880 4.452 1.00 51.13 H new ATOM 315 N GLY A 25 15.634 -5.077 1.414 1.00 35.13 N ATOM 316 CA GLY A 25 16.433 -5.769 0.420 1.00 1.31 C ATOM 317 C GLY A 25 17.733 -5.049 0.118 1.00 33.14 C ATOM 318 O GLY A 25 17.932 -3.941 0.613 1.00 44.20 O ATOM 0 H GLY A 25 15.825 -5.346 2.379 1.00 35.13 H new ATOM 0 HA2 GLY A 25 16.653 -6.777 0.772 1.00 1.31 H new ATOM 0 HA3 GLY A 25 15.856 -5.871 -0.499 1.00 1.31 H new ATOM 322 N PRO A 26 18.607 -5.698 -0.697 1.00 1.24 N ATOM 323 CA PRO A 26 19.884 -5.101 -1.050 1.00 72.34 C ATOM 324 C PRO A 26 19.701 -3.984 -2.079 1.00 54.41 C ATOM 325 O PRO A 26 20.533 -3.089 -2.226 1.00 61.42 O ATOM 326 CB PRO A 26 20.726 -6.255 -1.570 1.00 43.43 C ATOM 327 CG PRO A 26 19.746 -7.361 -1.924 1.00 13.11 C ATOM 328 CD PRO A 26 18.404 -7.011 -1.301 1.00 21.33 C ATOM 0 HA PRO A 26 20.372 -4.618 -0.203 1.00 72.34 H new ATOM 0 HB2 PRO A 26 21.306 -5.953 -2.442 1.00 43.43 H new ATOM 0 HB3 PRO A 26 21.437 -6.590 -0.815 1.00 43.43 H new ATOM 0 HG2 PRO A 26 19.652 -7.456 -3.006 1.00 13.11 H new ATOM 0 HG3 PRO A 26 20.102 -8.321 -1.550 1.00 13.11 H new ATOM 0 HD2 PRO A 26 17.614 -6.984 -2.052 1.00 21.33 H new ATOM 0 HD3 PRO A 26 18.109 -7.749 -0.555 1.00 21.33 H new ATOM 336 N ALA A 27 18.582 -4.055 -2.793 1.00 70.41 N ATOM 337 CA ALA A 27 18.261 -3.064 -3.812 1.00 42.40 C ATOM 338 C ALA A 27 17.703 -1.791 -3.183 1.00 61.33 C ATOM 339 O ALA A 27 17.450 -0.805 -3.875 1.00 54.12 O ATOM 340 CB ALA A 27 17.271 -3.638 -4.814 1.00 54.20 C ATOM 0 H ALA A 27 17.882 -4.789 -2.684 1.00 70.41 H new ATOM 0 HA ALA A 27 19.182 -2.806 -4.335 1.00 42.40 H new ATOM 0 HB1 ALA A 27 17.041 -2.886 -5.569 1.00 54.20 H new ATOM 0 HB2 ALA A 27 17.707 -4.514 -5.295 1.00 54.20 H new ATOM 0 HB3 ALA A 27 16.355 -3.926 -4.297 1.00 54.20 H new ATOM 346 N TYR A 28 17.513 -1.821 -1.869 1.00 4.21 N ATOM 347 CA TYR A 28 16.982 -0.671 -1.147 1.00 40.54 C ATOM 348 C TYR A 28 17.996 -0.147 -0.135 1.00 11.31 C ATOM 349 O TYR A 28 18.153 1.063 0.035 1.00 24.44 O ATOM 350 CB TYR A 28 15.681 -1.045 -0.436 1.00 12.11 C ATOM 351 CG TYR A 28 14.495 -1.165 -1.366 1.00 51.21 C ATOM 352 CD1 TYR A 28 14.492 -2.087 -2.405 1.00 30.41 C ATOM 353 CD2 TYR A 28 13.377 -0.356 -1.205 1.00 54.24 C ATOM 354 CE1 TYR A 28 13.411 -2.200 -3.258 1.00 11.45 C ATOM 355 CE2 TYR A 28 12.290 -0.462 -2.052 1.00 63.24 C ATOM 356 CZ TYR A 28 12.312 -1.385 -3.077 1.00 65.11 C ATOM 357 OH TYR A 28 11.233 -1.495 -3.923 1.00 40.15 O ATOM 0 H TYR A 28 17.719 -2.629 -1.282 1.00 4.21 H new ATOM 0 HA TYR A 28 16.778 0.118 -1.871 1.00 40.54 H new ATOM 0 HB2 TYR A 28 15.821 -1.992 0.085 1.00 12.11 H new ATOM 0 HB3 TYR A 28 15.462 -0.293 0.323 1.00 12.11 H new ATOM 0 HD1 TYR A 28 15.350 -2.727 -2.549 1.00 30.41 H new ATOM 0 HD2 TYR A 28 13.357 0.368 -0.404 1.00 54.24 H new ATOM 0 HE1 TYR A 28 13.426 -2.922 -4.061 1.00 11.45 H new ATOM 0 HE2 TYR A 28 11.428 0.174 -1.912 1.00 63.24 H new ATOM 0 HH TYR A 28 10.543 -0.851 -3.659 1.00 40.15 H new ATOM 367 N CYS A 29 18.682 -1.066 0.535 1.00 23.41 N ATOM 368 CA CYS A 29 19.682 -0.700 1.531 1.00 31.32 C ATOM 369 C CYS A 29 21.078 -0.668 0.915 1.00 55.12 C ATOM 370 O CYS A 29 21.972 0.015 1.412 1.00 33.15 O ATOM 371 CB CYS A 29 19.652 -1.686 2.701 1.00 73.23 C ATOM 372 SG CYS A 29 18.131 -1.608 3.700 1.00 34.00 S ATOM 0 H CYS A 29 18.564 -2.071 0.406 1.00 23.41 H new ATOM 0 HA CYS A 29 19.443 0.298 1.899 1.00 31.32 H new ATOM 0 HB2 CYS A 29 19.767 -2.698 2.313 1.00 73.23 H new ATOM 0 HB3 CYS A 29 20.509 -1.493 3.347 1.00 73.23 H new ATOM 377 N GLY A 30 21.256 -1.412 -0.173 1.00 13.22 N ATOM 378 CA GLY A 30 22.544 -1.454 -0.840 1.00 30.24 C ATOM 379 C GLY A 30 22.746 -0.287 -1.785 1.00 41.22 C ATOM 380 O GLY A 30 23.876 0.137 -2.026 1.00 65.20 O ATOM 0 H GLY A 30 20.531 -1.986 -0.604 1.00 13.22 H new ATOM 0 HA2 GLY A 30 23.337 -1.453 -0.092 1.00 30.24 H new ATOM 0 HA3 GLY A 30 22.631 -2.387 -1.396 1.00 30.24 H new TER 384 GLY A 30