USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 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+ 151:sc= 0.00072 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-1.1) 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= 0.351 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= 0.184 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.340 -0.244 -4.116 1.00 74.25 N ATOM 2 CA ALA A 1 2.989 0.367 -2.841 1.00 32.05 C ATOM 3 C ALA A 1 3.983 -0.024 -1.753 1.00 24.13 C ATOM 4 O ALA A 1 4.337 -1.195 -1.614 1.00 0.44 O ATOM 5 CB ALA A 1 1.577 -0.030 -2.435 1.00 61.43 C ATOM 0 H1 ALA A 1 2.478 -0.393 -4.678 1.00 74.25 H new ATOM 0 H2 ALA A 1 3.988 0.383 -4.635 1.00 74.25 H new ATOM 0 H3 ALA A 1 3.805 -1.158 -3.946 1.00 74.25 H new ATOM 0 HA ALA A 1 3.029 1.449 -2.962 1.00 32.05 H new ATOM 0 HB1 ALA A 1 1.329 0.434 -1.480 1.00 61.43 H new ATOM 0 HB2 ALA A 1 0.872 0.305 -3.196 1.00 61.43 H new ATOM 0 HB3 ALA A 1 1.518 -1.114 -2.338 1.00 61.43 H new ATOM 11 N ALA A 2 4.431 0.963 -0.984 1.00 44.33 N ATOM 12 CA ALA A 2 5.384 0.722 0.092 1.00 63.41 C ATOM 13 C ALA A 2 5.558 1.963 0.960 1.00 30.14 C ATOM 14 O ALA A 2 5.653 1.869 2.183 1.00 22.53 O ATOM 15 CB ALA A 2 6.725 0.283 -0.479 1.00 34.53 C ATOM 0 H ALA A 2 4.149 1.938 -1.087 1.00 44.33 H new ATOM 0 HA ALA A 2 4.990 -0.076 0.721 1.00 63.41 H new ATOM 0 HB1 ALA A 2 7.427 0.107 0.336 1.00 34.53 H new ATOM 0 HB2 ALA A 2 6.594 -0.636 -1.050 1.00 34.53 H new ATOM 0 HB3 ALA A 2 7.116 1.064 -1.132 1.00 34.53 H new ATOM 21 N GLY A 3 5.599 3.127 0.319 1.00 3.25 N ATOM 22 CA GLY A 3 5.763 4.371 1.050 1.00 75.33 C ATOM 23 C GLY A 3 6.892 5.220 0.503 1.00 44.34 C ATOM 24 O GLY A 3 7.962 4.706 0.178 1.00 61.03 O ATOM 0 H GLY A 3 5.522 3.231 -0.693 1.00 3.25 H new ATOM 0 HA2 GLY A 3 4.833 4.938 1.009 1.00 75.33 H new ATOM 0 HA3 GLY A 3 5.955 4.149 2.100 1.00 75.33 H new ATOM 28 N GLN A 4 6.654 6.524 0.399 1.00 30.33 N ATOM 29 CA GLN A 4 7.660 7.445 -0.115 1.00 0.40 C ATOM 30 C GLN A 4 8.529 7.989 1.015 1.00 73.32 C ATOM 31 O GLN A 4 8.036 8.282 2.105 1.00 42.45 O ATOM 32 CB GLN A 4 6.990 8.601 -0.860 1.00 41.11 C ATOM 33 CG GLN A 4 6.611 8.263 -2.293 1.00 31.22 C ATOM 34 CD GLN A 4 6.195 9.483 -3.090 1.00 45.33 C ATOM 35 OE1 GLN A 4 6.256 10.611 -2.598 1.00 74.44 O ATOM 36 NE2 GLN A 4 5.771 9.265 -4.329 1.00 73.13 N ATOM 0 H GLN A 4 5.774 6.966 0.664 1.00 30.33 H new ATOM 0 HA GLN A 4 8.298 6.896 -0.808 1.00 0.40 H new ATOM 0 HB2 GLN A 4 6.094 8.901 -0.317 1.00 41.11 H new ATOM 0 HB3 GLN A 4 7.663 9.459 -0.864 1.00 41.11 H new ATOM 0 HG2 GLN A 4 7.457 7.784 -2.785 1.00 31.22 H new ATOM 0 HG3 GLN A 4 5.794 7.541 -2.288 1.00 31.22 H new ATOM 0 HE21 GLN A 4 5.737 8.314 -4.696 1.00 73.13 H new ATOM 0 HE22 GLN A 4 5.480 10.048 -4.914 1.00 73.13 H new ATOM 45 N CYS A 5 9.824 8.120 0.748 1.00 32.20 N ATOM 46 CA CYS A 5 10.762 8.627 1.742 1.00 62.13 C ATOM 47 C CYS A 5 10.495 10.099 2.041 1.00 41.33 C ATOM 48 O CYS A 5 9.673 10.738 1.383 1.00 34.35 O ATOM 49 CB CYS A 5 12.201 8.447 1.253 1.00 0.25 C ATOM 50 SG CYS A 5 12.565 6.783 0.609 1.00 21.42 S ATOM 0 H CYS A 5 10.248 7.882 -0.149 1.00 32.20 H new ATOM 0 HA CYS A 5 10.623 8.057 2.661 1.00 62.13 H new ATOM 0 HB2 CYS A 5 12.402 9.179 0.471 1.00 0.25 H new ATOM 0 HB3 CYS A 5 12.883 8.664 2.076 1.00 0.25 H new ATOM 55 N TYR A 6 11.196 10.632 3.036 1.00 74.52 N ATOM 56 CA TYR A 6 11.033 12.028 3.424 1.00 60.43 C ATOM 57 C TYR A 6 12.388 12.715 3.566 1.00 33.34 C ATOM 58 O TYR A 6 13.099 12.510 4.550 1.00 44.11 O ATOM 59 CB TYR A 6 10.258 12.127 4.738 1.00 34.55 C ATOM 60 CG TYR A 6 9.487 13.419 4.891 1.00 25.35 C ATOM 61 CD1 TYR A 6 8.181 13.530 4.431 1.00 42.31 C ATOM 62 CD2 TYR A 6 10.066 14.528 5.496 1.00 40.15 C ATOM 63 CE1 TYR A 6 7.474 14.709 4.568 1.00 52.11 C ATOM 64 CE2 TYR A 6 9.366 15.710 5.638 1.00 13.20 C ATOM 65 CZ TYR A 6 8.070 15.796 5.173 1.00 62.15 C ATOM 66 OH TYR A 6 7.370 16.972 5.311 1.00 12.23 O ATOM 0 H TYR A 6 11.883 10.118 3.588 1.00 74.52 H new ATOM 0 HA TYR A 6 10.470 12.534 2.640 1.00 60.43 H new ATOM 0 HB2 TYR A 6 9.564 11.289 4.804 1.00 34.55 H new ATOM 0 HB3 TYR A 6 10.956 12.029 5.570 1.00 34.55 H new ATOM 0 HD1 TYR A 6 7.710 12.681 3.958 1.00 42.31 H new ATOM 0 HD2 TYR A 6 11.080 14.464 5.861 1.00 40.15 H new ATOM 0 HE1 TYR A 6 6.460 14.779 4.203 1.00 52.11 H new ATOM 0 HE2 TYR A 6 9.831 16.563 6.111 1.00 13.20 H new ATOM 0 HH TYR A 6 7.933 17.637 5.759 1.00 12.23 H new ATOM 76 N ARG A 7 12.737 13.531 2.577 1.00 31.15 N ATOM 77 CA ARG A 7 14.006 14.249 2.591 1.00 31.51 C ATOM 78 C ARG A 7 15.157 13.310 2.940 1.00 45.14 C ATOM 79 O ARG A 7 16.057 13.669 3.699 1.00 54.34 O ATOM 80 CB ARG A 7 13.953 15.402 3.594 1.00 11.41 C ATOM 81 CG ARG A 7 14.949 16.512 3.300 1.00 65.43 C ATOM 82 CD ARG A 7 15.494 17.126 4.580 1.00 74.11 C ATOM 83 NE ARG A 7 16.926 17.398 4.491 1.00 32.51 N ATOM 84 CZ ARG A 7 17.675 17.740 5.533 1.00 30.53 C ATOM 85 NH1 ARG A 7 17.131 17.851 6.737 1.00 33.22 N ATOM 86 NH2 ARG A 7 18.972 17.971 5.373 1.00 73.45 N ATOM 0 H ARG A 7 12.159 13.711 1.756 1.00 31.15 H new ATOM 0 HA ARG A 7 14.178 14.652 1.593 1.00 31.51 H new ATOM 0 HB2 ARG A 7 12.947 15.821 3.600 1.00 11.41 H new ATOM 0 HB3 ARG A 7 14.142 15.011 4.594 1.00 11.41 H new ATOM 0 HG2 ARG A 7 15.773 16.115 2.706 1.00 65.43 H new ATOM 0 HG3 ARG A 7 14.468 17.285 2.701 1.00 65.43 H new ATOM 0 HD2 ARG A 7 14.962 18.053 4.792 1.00 74.11 H new ATOM 0 HD3 ARG A 7 15.305 16.451 5.415 1.00 74.11 H new ATOM 0 HE ARG A 7 17.376 17.321 3.579 1.00 32.51 H new ATOM 0 HH11 ARG A 7 16.135 17.674 6.865 1.00 33.22 H new ATOM 0 HH12 ARG A 7 17.709 18.114 7.535 1.00 33.22 H new ATOM 0 HH21 ARG A 7 19.395 17.886 4.449 1.00 73.45 H new ATOM 0 HH22 ARG A 7 19.546 18.234 6.174 1.00 73.45 H new ATOM 100 N GLY A 8 15.122 12.105 2.379 1.00 23.44 N ATOM 101 CA GLY A 8 16.168 11.133 2.643 1.00 14.23 C ATOM 102 C GLY A 8 15.999 10.450 3.986 1.00 53.30 C ATOM 103 O GLY A 8 16.972 9.988 4.581 1.00 30.43 O ATOM 0 H GLY A 8 14.389 11.784 1.747 1.00 23.44 H new ATOM 0 HA2 GLY A 8 16.169 10.381 1.854 1.00 14.23 H new ATOM 0 HA3 GLY A 8 17.138 11.630 2.611 1.00 14.23 H new ATOM 107 N ARG A 9 14.761 10.388 4.465 1.00 14.20 N ATOM 108 CA ARG A 9 14.468 9.760 5.748 1.00 63.55 C ATOM 109 C ARG A 9 13.189 8.932 5.668 1.00 30.41 C ATOM 110 O ARG A 9 12.122 9.449 5.337 1.00 35.33 O ATOM 111 CB ARG A 9 14.335 10.821 6.841 1.00 35.21 C ATOM 112 CG ARG A 9 15.591 11.652 7.040 1.00 24.13 C ATOM 113 CD ARG A 9 15.975 11.739 8.509 1.00 31.33 C ATOM 114 NE ARG A 9 17.410 11.939 8.689 1.00 3.13 N ATOM 115 CZ ARG A 9 17.993 12.053 9.878 1.00 61.05 C ATOM 116 NH1 ARG A 9 17.267 11.986 10.985 1.00 40.01 N ATOM 117 NH2 ARG A 9 19.305 12.234 9.960 1.00 61.32 N ATOM 0 H ARG A 9 13.944 10.765 3.984 1.00 14.20 H new ATOM 0 HA ARG A 9 15.295 9.095 5.996 1.00 63.55 H new ATOM 0 HB2 ARG A 9 13.507 11.484 6.593 1.00 35.21 H new ATOM 0 HB3 ARG A 9 14.081 10.332 7.781 1.00 35.21 H new ATOM 0 HG2 ARG A 9 16.412 11.213 6.474 1.00 24.13 H new ATOM 0 HG3 ARG A 9 15.431 12.655 6.645 1.00 24.13 H new ATOM 0 HD2 ARG A 9 15.433 12.561 8.977 1.00 31.33 H new ATOM 0 HD3 ARG A 9 15.670 10.825 9.018 1.00 31.33 H new ATOM 0 HE ARG A 9 17.997 11.994 7.857 1.00 3.13 H new ATOM 0 HH11 ARG A 9 16.258 11.847 10.926 1.00 40.01 H new ATOM 0 HH12 ARG A 9 17.717 12.074 11.896 1.00 40.01 H new ATOM 0 HH21 ARG A 9 19.867 12.286 9.110 1.00 61.32 H new ATOM 0 HH22 ARG A 9 19.752 12.321 10.873 1.00 61.32 H new ATOM 131 N CYS A 10 13.304 7.643 5.973 1.00 2.40 N ATOM 132 CA CYS A 10 12.158 6.743 5.936 1.00 64.34 C ATOM 133 C CYS A 10 11.746 6.329 7.345 1.00 32.41 C ATOM 134 O CYS A 10 12.452 6.602 8.315 1.00 23.14 O ATOM 135 CB CYS A 10 12.486 5.502 5.103 1.00 73.22 C ATOM 136 SG CYS A 10 12.476 5.790 3.304 1.00 74.40 S ATOM 0 H CYS A 10 14.180 7.199 6.249 1.00 2.40 H new ATOM 0 HA CYS A 10 11.325 7.273 5.474 1.00 64.34 H new ATOM 0 HB2 CYS A 10 13.468 5.131 5.395 1.00 73.22 H new ATOM 0 HB3 CYS A 10 11.766 4.719 5.339 1.00 73.22 H new ATOM 141 N SER A 11 10.597 5.667 7.449 1.00 5.44 N ATOM 142 CA SER A 11 10.088 5.218 8.740 1.00 44.21 C ATOM 143 C SER A 11 10.472 3.764 8.999 1.00 11.40 C ATOM 144 O SER A 11 10.962 3.072 8.108 1.00 33.42 O ATOM 145 CB SER A 11 8.567 5.374 8.794 1.00 24.32 C ATOM 146 OG SER A 11 8.104 5.396 10.133 1.00 25.33 O ATOM 0 H SER A 11 10.002 5.430 6.655 1.00 5.44 H new ATOM 0 HA SER A 11 10.537 5.838 9.516 1.00 44.21 H new ATOM 0 HB2 SER A 11 8.275 6.295 8.290 1.00 24.32 H new ATOM 0 HB3 SER A 11 8.095 4.552 8.256 1.00 24.32 H new ATOM 0 HG SER A 11 7.129 5.498 10.140 1.00 25.33 H new ATOM 152 N GLY A 12 10.245 3.309 10.227 1.00 20.15 N ATOM 153 CA GLY A 12 10.572 1.941 10.583 1.00 23.45 C ATOM 154 C GLY A 12 12.029 1.608 10.328 1.00 31.31 C ATOM 155 O GLY A 12 12.376 0.453 10.085 1.00 34.55 O ATOM 0 H GLY A 12 9.840 3.863 10.982 1.00 20.15 H new ATOM 0 HA2 GLY A 12 10.344 1.779 11.637 1.00 23.45 H new ATOM 0 HA3 GLY A 12 9.941 1.260 10.012 1.00 23.45 H new ATOM 159 N GLY A 13 12.885 2.624 10.381 1.00 31.22 N ATOM 160 CA GLY A 13 14.302 2.413 10.150 1.00 70.22 C ATOM 161 C GLY A 13 14.578 1.740 8.820 1.00 44.22 C ATOM 162 O GLY A 13 15.614 1.097 8.644 1.00 20.33 O ATOM 0 H GLY A 13 12.622 3.589 10.580 1.00 31.22 H new ATOM 0 HA2 GLY A 13 14.819 3.372 10.183 1.00 70.22 H new ATOM 0 HA3 GLY A 13 14.711 1.802 10.955 1.00 70.22 H new ATOM 166 N LEU A 14 13.650 1.887 7.881 1.00 65.44 N ATOM 167 CA LEU A 14 13.798 1.287 6.559 1.00 21.41 C ATOM 168 C LEU A 14 14.807 2.063 5.718 1.00 31.53 C ATOM 169 O LEU A 14 15.337 3.086 6.153 1.00 74.24 O ATOM 170 CB LEU A 14 12.447 1.243 5.843 1.00 31.23 C ATOM 171 CG LEU A 14 11.499 0.120 6.267 1.00 40.30 C ATOM 172 CD1 LEU A 14 10.130 0.310 5.633 1.00 71.25 C ATOM 173 CD2 LEU A 14 12.079 -1.236 5.894 1.00 75.42 C ATOM 0 H LEU A 14 12.788 2.416 8.010 1.00 65.44 H new ATOM 0 HA LEU A 14 14.167 0.270 6.689 1.00 21.41 H new ATOM 0 HB2 LEU A 14 11.943 2.196 6.002 1.00 31.23 H new ATOM 0 HB3 LEU A 14 12.629 1.153 4.772 1.00 31.23 H new ATOM 0 HG LEU A 14 11.383 0.157 7.350 1.00 40.30 H new ATOM 0 HD11 LEU A 14 9.469 -0.498 5.946 1.00 71.25 H new ATOM 0 HD12 LEU A 14 9.711 1.265 5.951 1.00 71.25 H new ATOM 0 HD13 LEU A 14 10.227 0.300 4.547 1.00 71.25 H new ATOM 0 HD21 LEU A 14 11.391 -2.023 6.203 1.00 75.42 H new ATOM 0 HD22 LEU A 14 12.225 -1.285 4.815 1.00 75.42 H new ATOM 0 HD23 LEU A 14 13.037 -1.373 6.396 1.00 75.42 H new ATOM 185 N CYS A 15 15.067 1.570 4.512 1.00 52.22 N ATOM 186 CA CYS A 15 16.010 2.217 3.608 1.00 3.33 C ATOM 187 C CYS A 15 15.285 2.835 2.416 1.00 64.32 C ATOM 188 O CYS A 15 14.250 2.334 1.977 1.00 35.44 O ATOM 189 CB CYS A 15 17.053 1.210 3.120 1.00 43.25 C ATOM 190 SG CYS A 15 18.245 0.695 4.397 1.00 3.11 S ATOM 0 H CYS A 15 14.637 0.724 4.138 1.00 52.22 H new ATOM 0 HA CYS A 15 16.513 3.013 4.156 1.00 3.33 H new ATOM 0 HB2 CYS A 15 16.540 0.327 2.740 1.00 43.25 H new ATOM 0 HB3 CYS A 15 17.599 1.646 2.283 1.00 43.25 H new ATOM 195 N CYS A 16 15.837 3.925 1.895 1.00 4.50 N ATOM 196 CA CYS A 16 15.245 4.613 0.754 1.00 60.52 C ATOM 197 C CYS A 16 15.715 3.992 -0.559 1.00 3.03 C ATOM 198 O CYS A 16 16.915 3.851 -0.796 1.00 10.10 O ATOM 199 CB CYS A 16 15.603 6.100 0.785 1.00 64.42 C ATOM 200 SG CYS A 16 14.482 7.155 -0.188 1.00 51.21 S ATOM 0 H CYS A 16 16.695 4.352 2.245 1.00 4.50 H new ATOM 0 HA CYS A 16 14.162 4.506 0.819 1.00 60.52 H new ATOM 0 HB2 CYS A 16 15.600 6.442 1.820 1.00 64.42 H new ATOM 0 HB3 CYS A 16 16.619 6.226 0.411 1.00 64.42 H new ATOM 205 N SER A 17 14.761 3.623 -1.408 1.00 5.32 N ATOM 206 CA SER A 17 15.077 3.015 -2.695 1.00 22.22 C ATOM 207 C SER A 17 15.425 4.081 -3.729 1.00 71.02 C ATOM 208 O SER A 17 15.232 5.275 -3.497 1.00 64.30 O ATOM 209 CB SER A 17 13.898 2.174 -3.188 1.00 51.55 C ATOM 210 OG SER A 17 12.909 2.989 -3.793 1.00 51.44 O ATOM 0 H SER A 17 13.763 3.734 -1.228 1.00 5.32 H new ATOM 0 HA SER A 17 15.944 2.368 -2.561 1.00 22.22 H new ATOM 0 HB2 SER A 17 14.251 1.432 -3.904 1.00 51.55 H new ATOM 0 HB3 SER A 17 13.462 1.628 -2.352 1.00 51.55 H new ATOM 0 HG SER A 17 12.167 2.428 -4.101 1.00 51.44 H new ATOM 216 N LYS A 18 15.939 3.641 -4.873 1.00 12.31 N ATOM 217 CA LYS A 18 16.313 4.555 -5.945 1.00 43.24 C ATOM 218 C LYS A 18 15.077 5.185 -6.580 1.00 64.32 C ATOM 219 O LYS A 18 15.184 6.115 -7.380 1.00 31.20 O ATOM 220 CB LYS A 18 17.127 3.818 -7.011 1.00 24.41 C ATOM 221 CG LYS A 18 18.014 4.731 -7.839 1.00 42.13 C ATOM 222 CD LYS A 18 18.990 3.938 -8.692 1.00 71.41 C ATOM 223 CE LYS A 18 20.299 4.688 -8.885 1.00 70.33 C ATOM 224 NZ LYS A 18 20.346 5.393 -10.196 1.00 71.00 N ATOM 0 H LYS A 18 16.106 2.656 -5.081 1.00 12.31 H new ATOM 0 HA LYS A 18 16.923 5.349 -5.514 1.00 43.24 H new ATOM 0 HB2 LYS A 18 17.748 3.065 -6.526 1.00 24.41 H new ATOM 0 HB3 LYS A 18 16.444 3.288 -7.676 1.00 24.41 H new ATOM 0 HG2 LYS A 18 17.394 5.357 -8.481 1.00 42.13 H new ATOM 0 HG3 LYS A 18 18.567 5.399 -7.179 1.00 42.13 H new ATOM 0 HD2 LYS A 18 19.187 2.975 -8.221 1.00 71.41 H new ATOM 0 HD3 LYS A 18 18.541 3.732 -9.664 1.00 71.41 H new ATOM 0 HE2 LYS A 18 20.426 5.411 -8.079 1.00 70.33 H new ATOM 0 HE3 LYS A 18 21.132 3.988 -8.819 1.00 70.33 H new ATOM 0 HZ1 LYS A 18 21.254 5.892 -10.289 1.00 71.00 H new ATOM 0 HZ2 LYS A 18 20.251 4.701 -10.966 1.00 71.00 H new ATOM 0 HZ3 LYS A 18 19.566 6.079 -10.249 1.00 71.00 H new ATOM 238 N TYR A 19 13.906 4.673 -6.218 1.00 24.00 N ATOM 239 CA TYR A 19 12.650 5.185 -6.753 1.00 63.31 C ATOM 240 C TYR A 19 11.977 6.126 -5.758 1.00 64.44 C ATOM 241 O TYR A 19 10.877 6.619 -6.000 1.00 51.41 O ATOM 242 CB TYR A 19 11.709 4.029 -7.096 1.00 31.35 C ATOM 243 CG TYR A 19 11.941 3.446 -8.471 1.00 51.24 C ATOM 244 CD1 TYR A 19 11.891 4.249 -9.604 1.00 53.05 C ATOM 245 CD2 TYR A 19 12.209 2.093 -8.639 1.00 1.33 C ATOM 246 CE1 TYR A 19 12.101 3.721 -10.864 1.00 2.33 C ATOM 247 CE2 TYR A 19 12.422 1.557 -9.894 1.00 3.32 C ATOM 248 CZ TYR A 19 12.367 2.375 -11.003 1.00 42.12 C ATOM 249 OH TYR A 19 12.578 1.845 -12.255 1.00 74.43 O ATOM 0 H TYR A 19 13.800 3.904 -5.556 1.00 24.00 H new ATOM 0 HA TYR A 19 12.873 5.745 -7.661 1.00 63.31 H new ATOM 0 HB2 TYR A 19 11.829 3.241 -6.352 1.00 31.35 H new ATOM 0 HB3 TYR A 19 10.679 4.378 -7.028 1.00 31.35 H new ATOM 0 HD1 TYR A 19 11.685 5.304 -9.498 1.00 53.05 H new ATOM 0 HD2 TYR A 19 12.252 1.449 -7.773 1.00 1.33 H new ATOM 0 HE1 TYR A 19 12.057 4.359 -11.734 1.00 2.33 H new ATOM 0 HE2 TYR A 19 12.630 0.503 -10.006 1.00 3.32 H new ATOM 0 HH TYR A 19 12.753 0.884 -12.178 1.00 74.43 H new ATOM 259 N GLY A 20 12.649 6.370 -4.637 1.00 62.21 N ATOM 260 CA GLY A 20 12.103 7.251 -3.622 1.00 35.12 C ATOM 261 C GLY A 20 11.154 6.534 -2.682 1.00 33.02 C ATOM 262 O GLY A 20 10.487 7.165 -1.861 1.00 50.03 O ATOM 0 H GLY A 20 13.562 5.973 -4.414 1.00 62.21 H new ATOM 0 HA2 GLY A 20 12.919 7.687 -3.046 1.00 35.12 H new ATOM 0 HA3 GLY A 20 11.578 8.075 -4.105 1.00 35.12 H new ATOM 266 N TYR A 21 11.091 5.213 -2.802 1.00 21.44 N ATOM 267 CA TYR A 21 10.213 4.409 -1.958 1.00 45.55 C ATOM 268 C TYR A 21 11.014 3.660 -0.897 1.00 54.14 C ATOM 269 O TYR A 21 12.080 3.113 -1.178 1.00 63.23 O ATOM 270 CB TYR A 21 9.421 3.417 -2.811 1.00 13.12 C ATOM 271 CG TYR A 21 8.507 4.078 -3.818 1.00 3.51 C ATOM 272 CD1 TYR A 21 9.017 4.647 -4.979 1.00 11.01 C ATOM 273 CD2 TYR A 21 7.135 4.136 -3.608 1.00 60.13 C ATOM 274 CE1 TYR A 21 8.186 5.253 -5.902 1.00 4.03 C ATOM 275 CE2 TYR A 21 6.297 4.738 -4.526 1.00 52.42 C ATOM 276 CZ TYR A 21 6.827 5.296 -5.671 1.00 62.31 C ATOM 277 OH TYR A 21 5.996 5.898 -6.587 1.00 53.22 O ATOM 0 H TYR A 21 11.637 4.675 -3.475 1.00 21.44 H new ATOM 0 HA TYR A 21 9.518 5.081 -1.455 1.00 45.55 H new ATOM 0 HB2 TYR A 21 10.119 2.767 -3.338 1.00 13.12 H new ATOM 0 HB3 TYR A 21 8.826 2.781 -2.155 1.00 13.12 H new ATOM 0 HD1 TYR A 21 10.081 4.615 -5.163 1.00 11.01 H new ATOM 0 HD2 TYR A 21 6.717 3.703 -2.712 1.00 60.13 H new ATOM 0 HE1 TYR A 21 8.598 5.690 -6.799 1.00 4.03 H new ATOM 0 HE2 TYR A 21 5.232 4.772 -4.348 1.00 52.42 H new ATOM 0 HH TYR A 21 5.069 5.842 -6.274 1.00 53.22 H new ATOM 287 N CYS A 22 10.490 3.639 0.324 1.00 41.32 N ATOM 288 CA CYS A 22 11.153 2.958 1.429 1.00 60.20 C ATOM 289 C CYS A 22 10.965 1.447 1.327 1.00 25.23 C ATOM 290 O CYS A 22 9.999 0.969 0.734 1.00 2.03 O ATOM 291 CB CYS A 22 10.608 3.462 2.767 1.00 71.52 C ATOM 292 SG CYS A 22 10.482 5.275 2.883 1.00 54.12 S ATOM 0 H CYS A 22 9.608 4.086 0.573 1.00 41.32 H new ATOM 0 HA CYS A 22 12.219 3.179 1.373 1.00 60.20 H new ATOM 0 HB2 CYS A 22 9.621 3.029 2.932 1.00 71.52 H new ATOM 0 HB3 CYS A 22 11.252 3.101 3.569 1.00 71.52 H new ATOM 297 N GLY A 23 11.898 0.700 1.911 1.00 33.50 N ATOM 298 CA GLY A 23 11.817 -0.749 1.875 1.00 21.01 C ATOM 299 C GLY A 23 13.043 -1.413 2.471 1.00 14.20 C ATOM 300 O GLY A 23 13.766 -0.803 3.259 1.00 70.13 O ATOM 0 H GLY A 23 12.707 1.072 2.408 1.00 33.50 H new ATOM 0 HA2 GLY A 23 10.931 -1.074 2.420 1.00 21.01 H new ATOM 0 HA3 GLY A 23 11.695 -1.078 0.843 1.00 21.01 H new ATOM 304 N SER A 24 13.276 -2.666 2.096 1.00 20.51 N ATOM 305 CA SER A 24 14.420 -3.416 2.603 1.00 14.32 C ATOM 306 C SER A 24 15.183 -4.081 1.462 1.00 74.02 C ATOM 307 O SER A 24 14.908 -3.832 0.289 1.00 62.34 O ATOM 308 CB SER A 24 13.958 -4.473 3.608 1.00 23.20 C ATOM 309 OG SER A 24 15.059 -5.022 4.313 1.00 52.45 O ATOM 0 H SER A 24 12.688 -3.184 1.443 1.00 20.51 H new ATOM 0 HA SER A 24 15.089 -2.716 3.104 1.00 14.32 H new ATOM 0 HB2 SER A 24 13.256 -4.027 4.313 1.00 23.20 H new ATOM 0 HB3 SER A 24 13.424 -5.267 3.086 1.00 23.20 H new ATOM 0 HG SER A 24 14.737 -5.694 4.950 1.00 52.45 H new ATOM 315 N GLY A 25 16.143 -4.929 1.816 1.00 64.43 N ATOM 316 CA GLY A 25 16.932 -5.618 0.811 1.00 42.12 C ATOM 317 C GLY A 25 18.193 -4.860 0.444 1.00 31.41 C ATOM 318 O GLY A 25 18.368 -3.732 0.901 1.00 11.10 O ATOM 0 H GLY A 25 16.389 -5.152 2.781 1.00 64.43 H new ATOM 0 HA2 GLY A 25 17.201 -6.608 1.180 1.00 42.12 H new ATOM 0 HA3 GLY A 25 16.327 -5.765 -0.084 1.00 42.12 H new ATOM 322 N PRO A 26 19.062 -5.500 -0.383 1.00 45.34 N ATOM 323 CA PRO A 26 20.303 -4.867 -0.798 1.00 62.41 C ATOM 324 C PRO A 26 20.043 -3.787 -1.850 1.00 2.24 C ATOM 325 O PRO A 26 20.831 -2.862 -2.043 1.00 43.21 O ATOM 326 CB PRO A 26 21.170 -6.004 -1.316 1.00 11.41 C ATOM 327 CG PRO A 26 20.220 -7.154 -1.605 1.00 33.55 C ATOM 328 CD PRO A 26 18.888 -6.836 -0.944 1.00 62.40 C ATOM 0 HA PRO A 26 20.801 -4.343 0.018 1.00 62.41 H new ATOM 0 HB2 PRO A 26 21.708 -5.706 -2.216 1.00 11.41 H new ATOM 0 HB3 PRO A 26 21.919 -6.292 -0.578 1.00 11.41 H new ATOM 0 HG2 PRO A 26 20.092 -7.282 -2.680 1.00 33.55 H new ATOM 0 HG3 PRO A 26 20.624 -8.089 -1.218 1.00 33.55 H new ATOM 0 HD2 PRO A 26 18.072 -6.859 -1.666 1.00 62.40 H new ATOM 0 HD3 PRO A 26 18.647 -7.563 -0.168 1.00 62.40 H new ATOM 336 N ALA A 27 18.910 -3.926 -2.530 1.00 31.13 N ATOM 337 CA ALA A 27 18.518 -2.977 -3.564 1.00 43.03 C ATOM 338 C ALA A 27 17.915 -1.717 -2.953 1.00 45.43 C ATOM 339 O ALA A 27 17.592 -0.764 -3.664 1.00 33.45 O ATOM 340 CB ALA A 27 17.533 -3.623 -4.527 1.00 53.40 C ATOM 0 H ALA A 27 18.247 -4.687 -2.383 1.00 31.13 H new ATOM 0 HA ALA A 27 19.413 -2.689 -4.116 1.00 43.03 H new ATOM 0 HB1 ALA A 27 17.249 -2.903 -5.294 1.00 53.40 H new ATOM 0 HB2 ALA A 27 17.999 -4.489 -4.997 1.00 53.40 H new ATOM 0 HB3 ALA A 27 16.645 -3.941 -3.981 1.00 53.40 H new ATOM 346 N TYR A 28 17.767 -1.718 -1.633 1.00 52.43 N ATOM 347 CA TYR A 28 17.200 -0.575 -0.927 1.00 74.02 C ATOM 348 C TYR A 28 18.219 0.035 0.030 1.00 22.41 C ATOM 349 O TYR A 28 18.318 1.256 0.156 1.00 33.42 O ATOM 350 CB TYR A 28 15.947 -0.996 -0.156 1.00 44.31 C ATOM 351 CG TYR A 28 14.736 -1.204 -1.036 1.00 54.42 C ATOM 352 CD1 TYR A 28 14.746 -2.148 -2.055 1.00 61.01 C ATOM 353 CD2 TYR A 28 13.580 -0.456 -0.848 1.00 14.21 C ATOM 354 CE1 TYR A 28 13.641 -2.341 -2.862 1.00 5.51 C ATOM 355 CE2 TYR A 28 12.470 -0.643 -1.649 1.00 53.40 C ATOM 356 CZ TYR A 28 12.506 -1.586 -2.655 1.00 13.31 C ATOM 357 OH TYR A 28 11.403 -1.775 -3.456 1.00 32.54 O ATOM 0 H TYR A 28 18.032 -2.497 -1.030 1.00 52.43 H new ATOM 0 HA TYR A 28 16.928 0.178 -1.667 1.00 74.02 H new ATOM 0 HB2 TYR A 28 16.156 -1.919 0.384 1.00 44.31 H new ATOM 0 HB3 TYR A 28 15.717 -0.235 0.590 1.00 44.31 H new ATOM 0 HD1 TYR A 28 15.633 -2.742 -2.219 1.00 61.01 H new ATOM 0 HD2 TYR A 28 13.549 0.284 -0.062 1.00 14.21 H new ATOM 0 HE1 TYR A 28 13.666 -3.079 -3.650 1.00 5.51 H new ATOM 0 HE2 TYR A 28 11.579 -0.054 -1.488 1.00 53.40 H new ATOM 0 HH TYR A 28 10.688 -1.165 -3.178 1.00 32.54 H new ATOM 367 N CYS A 29 18.977 -0.825 0.703 1.00 51.01 N ATOM 368 CA CYS A 29 19.990 -0.374 1.649 1.00 30.03 C ATOM 369 C CYS A 29 21.360 -0.293 0.982 1.00 10.01 C ATOM 370 O CYS A 29 22.234 0.453 1.422 1.00 15.04 O ATOM 371 CB CYS A 29 20.051 -1.318 2.852 1.00 61.45 C ATOM 372 SG CYS A 29 18.604 -1.215 3.953 1.00 51.50 S ATOM 0 H CYS A 29 18.908 -1.838 0.610 1.00 51.01 H new ATOM 0 HA CYS A 29 19.713 0.623 1.992 1.00 30.03 H new ATOM 0 HB2 CYS A 29 20.148 -2.342 2.492 1.00 61.45 H new ATOM 0 HB3 CYS A 29 20.949 -1.097 3.429 1.00 61.45 H new ATOM 377 N GLY A 30 21.540 -1.067 -0.084 1.00 53.12 N ATOM 378 CA GLY A 30 22.805 -1.068 -0.795 1.00 53.13 C ATOM 379 C GLY A 30 23.848 -1.936 -0.121 1.00 3.04 C ATOM 380 O GLY A 30 24.988 -1.512 0.072 1.00 15.33 O ATOM 0 H GLY A 30 20.832 -1.693 -0.468 1.00 53.12 H new ATOM 0 HA2 GLY A 30 22.645 -1.422 -1.814 1.00 53.13 H new ATOM 0 HA3 GLY A 30 23.178 -0.047 -0.867 1.00 53.13 H new TER 384 GLY A 30