USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 231 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+ 132:sc= 0.0358 (180deg=0) USER MOD Single : A 4 ASN : amide:sc=-0.00758 X(o=-0.0076,f=0) USER MOD Single : A 11 SER OG : rot 92:sc= 1.24 USER MOD Single : A 14 SER OG : rot 180:sc= 0 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 13.233 26.562 35.238 1.00 0.00 N ATOM 2 CA ALA A 1 14.697 26.650 35.055 1.00 0.00 C ATOM 3 C ALA A 1 15.037 27.027 33.613 1.00 0.00 C ATOM 4 O ALA A 1 14.310 26.653 32.693 1.00 0.00 O ATOM 5 CB ALA A 1 15.397 25.347 35.464 1.00 0.00 C ATOM 0 H1 ALA A 1 12.997 25.677 35.732 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.904 27.372 35.802 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.766 26.575 34.309 1.00 0.00 H new ATOM 0 HA ALA A 1 15.068 27.437 35.712 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.472 25.449 35.316 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.194 25.139 36.515 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.023 24.526 34.853 1.00 0.00 H new ATOM 13 N PHE A 2 16.144 27.740 33.400 1.00 0.00 N ATOM 14 CA PHE A 2 16.649 28.140 32.077 1.00 0.00 C ATOM 15 C PHE A 2 17.831 27.269 31.615 1.00 0.00 C ATOM 16 O PHE A 2 18.366 26.468 32.386 1.00 0.00 O ATOM 17 CB PHE A 2 17.055 29.621 32.145 1.00 0.00 C ATOM 18 CG PHE A 2 15.915 30.565 32.467 1.00 0.00 C ATOM 19 CD1 PHE A 2 15.830 31.174 33.734 1.00 0.00 C ATOM 20 CD2 PHE A 2 14.932 30.828 31.495 1.00 0.00 C ATOM 21 CE1 PHE A 2 14.762 32.039 34.028 1.00 0.00 C ATOM 22 CE2 PHE A 2 13.864 31.692 31.790 1.00 0.00 C ATOM 23 CZ PHE A 2 13.779 32.297 33.057 1.00 0.00 C ATOM 0 H PHE A 2 16.735 28.067 34.164 1.00 0.00 H new ATOM 0 HA PHE A 2 15.859 27.996 31.340 1.00 0.00 H new ATOM 0 HB2 PHE A 2 17.833 29.738 32.900 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.492 29.910 31.189 1.00 0.00 H new ATOM 0 HD1 PHE A 2 16.586 30.976 34.480 1.00 0.00 H new ATOM 0 HD2 PHE A 2 14.999 30.365 30.521 1.00 0.00 H new ATOM 0 HE1 PHE A 2 14.697 32.505 35.000 1.00 0.00 H new ATOM 0 HE2 PHE A 2 13.109 31.892 31.044 1.00 0.00 H new ATOM 0 HZ PHE A 2 12.958 32.960 33.284 1.00 0.00 H new ATOM 33 N CYS A 3 18.256 27.416 30.356 1.00 0.00 N ATOM 34 CA CYS A 3 19.518 26.832 29.891 1.00 0.00 C ATOM 35 C CYS A 3 20.713 27.567 30.513 1.00 0.00 C ATOM 36 O CYS A 3 20.628 28.769 30.771 1.00 0.00 O ATOM 37 CB CYS A 3 19.658 27.000 28.368 1.00 0.00 C ATOM 38 SG CYS A 3 18.635 25.946 27.324 1.00 0.00 S ATOM 0 H CYS A 3 17.745 27.934 29.641 1.00 0.00 H new ATOM 0 HA CYS A 3 19.508 25.780 30.176 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.435 28.038 28.121 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.701 26.826 28.104 1.00 0.00 H new ATOM 43 N ASN A 4 21.876 26.914 30.628 1.00 0.00 N ATOM 44 CA ASN A 4 23.144 27.616 30.892 1.00 0.00 C ATOM 45 C ASN A 4 23.624 28.283 29.590 1.00 0.00 C ATOM 46 O ASN A 4 24.729 28.037 29.117 1.00 0.00 O ATOM 47 CB ASN A 4 24.209 26.651 31.422 1.00 0.00 C ATOM 48 CG ASN A 4 23.859 26.041 32.765 1.00 0.00 C ATOM 49 OD1 ASN A 4 23.795 24.832 32.929 1.00 0.00 O ATOM 50 ND2 ASN A 4 23.619 26.843 33.773 1.00 0.00 N ATOM 0 H ASN A 4 21.968 25.902 30.543 1.00 0.00 H new ATOM 0 HA ASN A 4 22.979 28.375 31.657 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.357 25.851 30.696 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.157 27.181 31.509 1.00 0.00 H new ATOM 0 HD21 ASN A 4 23.381 26.457 34.687 1.00 0.00 H new ATOM 0 HD22 ASN A 4 23.670 27.854 33.644 1.00 0.00 H new ATOM 57 N LEU A 5 22.765 29.087 28.973 1.00 0.00 N ATOM 58 CA LEU A 5 22.891 29.592 27.609 1.00 0.00 C ATOM 59 C LEU A 5 24.227 30.304 27.346 1.00 0.00 C ATOM 60 O LEU A 5 24.808 30.099 26.283 1.00 0.00 O ATOM 61 CB LEU A 5 21.660 30.457 27.265 1.00 0.00 C ATOM 62 CG LEU A 5 21.027 30.067 25.914 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.787 30.911 25.626 1.00 0.00 C ATOM 64 CD2 LEU A 5 21.978 30.227 24.729 1.00 0.00 C ATOM 0 H LEU A 5 21.919 29.422 29.433 1.00 0.00 H new ATOM 0 HA LEU A 5 22.909 28.740 26.930 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.916 30.355 28.055 1.00 0.00 H new ATOM 0 HB3 LEU A 5 21.953 31.506 27.236 1.00 0.00 H new ATOM 0 HG LEU A 5 20.771 29.012 26.016 1.00 0.00 H new ATOM 0 HD11 LEU A 5 19.360 30.616 24.667 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.050 30.756 26.414 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.064 31.965 25.590 1.00 0.00 H new ATOM 0 HD21 LEU A 5 21.468 29.935 23.811 1.00 0.00 H new ATOM 0 HD22 LEU A 5 22.294 31.268 24.654 1.00 0.00 H new ATOM 0 HD23 LEU A 5 22.852 29.592 24.876 1.00 0.00 H new ATOM 76 N ARG A 6 24.790 31.025 28.325 1.00 0.00 N ATOM 77 CA ARG A 6 26.147 31.595 28.181 1.00 0.00 C ATOM 78 C ARG A 6 27.227 30.516 28.070 1.00 0.00 C ATOM 79 O ARG A 6 28.092 30.597 27.202 1.00 0.00 O ATOM 80 CB ARG A 6 26.463 32.548 29.341 1.00 0.00 C ATOM 81 CG ARG A 6 25.525 33.757 29.471 1.00 0.00 C ATOM 82 CD ARG A 6 25.488 34.697 28.256 1.00 0.00 C ATOM 83 NE ARG A 6 24.611 34.223 27.173 1.00 0.00 N ATOM 84 CZ ARG A 6 23.296 34.305 27.119 1.00 0.00 C ATOM 85 NH1 ARG A 6 22.565 34.754 28.099 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 22.654 33.922 26.059 1.00 0.00 N ATOM 0 H ARG A 6 24.338 31.229 29.216 1.00 0.00 H new ATOM 0 HA ARG A 6 26.154 32.156 27.247 1.00 0.00 H new ATOM 0 HB2 ARG A 6 26.432 31.983 30.273 1.00 0.00 H new ATOM 0 HB3 ARG A 6 27.484 32.912 29.223 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.515 33.393 29.658 1.00 0.00 H new ATOM 0 HG3 ARG A 6 25.823 34.334 30.346 1.00 0.00 H new ATOM 0 HD2 ARG A 6 25.153 35.682 28.579 1.00 0.00 H new ATOM 0 HD3 ARG A 6 26.500 34.816 27.868 1.00 0.00 H new ATOM 0 HE ARG A 6 25.071 33.783 26.376 1.00 0.00 H new ATOM 0 HH11 ARG A 6 23.007 35.065 28.964 1.00 0.00 H new ATOM 0 HH12 ARG A 6 21.551 34.795 28.001 1.00 0.00 H new ATOM 0 HH21 ARG A 6 23.166 33.553 25.258 1.00 0.00 H new ATOM 0 HH22 ARG A 6 21.637 33.989 26.027 1.00 0.00 H new ATOM 100 N ARG A 7 27.156 29.465 28.894 1.00 0.00 N ATOM 101 CA ARG A 7 28.084 28.317 28.846 1.00 0.00 C ATOM 102 C ARG A 7 27.875 27.467 27.594 1.00 0.00 C ATOM 103 O ARG A 7 28.849 27.030 26.988 1.00 0.00 O ATOM 104 CB ARG A 7 27.950 27.475 30.128 1.00 0.00 C ATOM 105 CG ARG A 7 29.198 26.605 30.390 1.00 0.00 C ATOM 106 CD ARG A 7 29.082 25.136 29.961 1.00 0.00 C ATOM 107 NE ARG A 7 27.974 24.421 30.620 1.00 0.00 N ATOM 108 CZ ARG A 7 28.006 23.761 31.765 1.00 0.00 C ATOM 109 NH1 ARG A 7 29.008 23.790 32.589 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 27.006 23.017 32.127 1.00 0.00 N ATOM 0 H ARG A 7 26.447 29.381 29.623 1.00 0.00 H new ATOM 0 HA ARG A 7 29.101 28.706 28.792 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.785 28.136 30.979 1.00 0.00 H new ATOM 0 HB3 ARG A 7 27.072 26.833 30.049 1.00 0.00 H new ATOM 0 HG2 ARG A 7 30.046 27.051 29.870 1.00 0.00 H new ATOM 0 HG3 ARG A 7 29.425 26.637 31.456 1.00 0.00 H new ATOM 0 HD2 ARG A 7 28.943 25.090 28.881 1.00 0.00 H new ATOM 0 HD3 ARG A 7 30.018 24.625 30.184 1.00 0.00 H new ATOM 0 HE ARG A 7 27.077 24.437 30.135 1.00 0.00 H new ATOM 0 HH11 ARG A 7 29.834 24.346 32.368 1.00 0.00 H new ATOM 0 HH12 ARG A 7 28.969 23.257 33.458 1.00 0.00 H new ATOM 0 HH21 ARG A 7 26.186 22.938 31.526 1.00 0.00 H new ATOM 0 HH22 ARG A 7 27.040 22.512 33.012 1.00 0.00 H new ATOM 124 N CYS A 8 26.624 27.274 27.187 1.00 0.00 N ATOM 125 CA CYS A 8 26.228 26.640 25.926 1.00 0.00 C ATOM 126 C CYS A 8 26.820 27.340 24.687 1.00 0.00 C ATOM 127 O CYS A 8 27.410 26.678 23.833 1.00 0.00 O ATOM 128 CB CYS A 8 24.698 26.668 25.859 1.00 0.00 C ATOM 129 SG CYS A 8 23.837 25.732 27.152 1.00 0.00 S ATOM 0 H CYS A 8 25.823 27.566 27.747 1.00 0.00 H new ATOM 0 HA CYS A 8 26.616 25.621 25.912 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.369 27.706 25.908 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.388 26.281 24.888 1.00 0.00 H new ATOM 134 N GLU A 9 26.703 28.670 24.603 1.00 0.00 N ATOM 135 CA GLU A 9 27.350 29.496 23.571 1.00 0.00 C ATOM 136 C GLU A 9 28.883 29.355 23.617 1.00 0.00 C ATOM 137 O GLU A 9 29.498 28.951 22.631 1.00 0.00 O ATOM 138 CB GLU A 9 26.962 30.978 23.753 1.00 0.00 C ATOM 139 CG GLU A 9 25.504 31.321 23.388 1.00 0.00 C ATOM 140 CD GLU A 9 25.027 32.667 23.976 1.00 0.00 C ATOM 141 OE1 GLU A 9 23.905 33.127 23.643 1.00 0.00 O ATOM 142 OE2 GLU A 9 25.740 33.303 24.788 1.00 0.00 O1- ATOM 0 H GLU A 9 26.146 29.215 25.261 1.00 0.00 H new ATOM 0 HA GLU A 9 27.002 29.144 22.600 1.00 0.00 H new ATOM 0 HB2 GLU A 9 27.136 31.258 24.792 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.627 31.589 23.143 1.00 0.00 H new ATOM 0 HG2 GLU A 9 25.406 31.352 22.303 1.00 0.00 H new ATOM 0 HG3 GLU A 9 24.851 30.525 23.745 1.00 0.00 H new ATOM 149 N LEU A 10 29.512 29.602 24.774 1.00 0.00 N ATOM 150 CA LEU A 10 30.973 29.544 24.958 1.00 0.00 C ATOM 151 C LEU A 10 31.556 28.166 24.614 1.00 0.00 C ATOM 152 O LEU A 10 32.624 28.083 24.003 1.00 0.00 O ATOM 153 CB LEU A 10 31.309 29.929 26.418 1.00 0.00 C ATOM 154 CG LEU A 10 31.694 31.402 26.664 1.00 0.00 C ATOM 155 CD1 LEU A 10 33.134 31.643 26.219 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.786 32.430 25.985 1.00 0.00 C ATOM 0 H LEU A 10 29.012 29.853 25.627 1.00 0.00 H new ATOM 0 HA LEU A 10 31.431 30.252 24.267 1.00 0.00 H new ATOM 0 HB2 LEU A 10 30.447 29.692 27.042 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.131 29.299 26.758 1.00 0.00 H new ATOM 0 HG LEU A 10 31.573 31.553 27.737 1.00 0.00 H new ATOM 0 HD11 LEU A 10 33.400 32.685 26.395 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.803 30.997 26.787 1.00 0.00 H new ATOM 0 HD13 LEU A 10 33.229 31.419 25.156 1.00 0.00 H new ATOM 0 HD21 LEU A 10 31.137 33.435 26.217 1.00 0.00 H new ATOM 0 HD22 LEU A 10 30.808 32.278 24.906 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.765 32.310 26.348 1.00 0.00 H new ATOM 168 N SER A 11 30.855 27.084 24.961 1.00 0.00 N ATOM 169 CA SER A 11 31.249 25.714 24.597 1.00 0.00 C ATOM 170 C SER A 11 31.215 25.441 23.092 1.00 0.00 C ATOM 171 O SER A 11 31.970 24.591 22.621 1.00 0.00 O ATOM 172 CB SER A 11 30.358 24.685 25.302 1.00 0.00 C ATOM 173 OG SER A 11 30.385 24.886 26.699 1.00 0.00 O ATOM 0 H SER A 11 29.993 27.130 25.505 1.00 0.00 H new ATOM 0 HA SER A 11 32.284 25.617 24.925 1.00 0.00 H new ATOM 0 HB2 SER A 11 29.335 24.769 24.936 1.00 0.00 H new ATOM 0 HB3 SER A 11 30.699 23.677 25.067 1.00 0.00 H new ATOM 0 HG SER A 11 29.649 25.478 26.959 1.00 0.00 H new ATOM 179 N CYS A 12 30.387 26.151 22.321 1.00 0.00 N ATOM 180 CA CYS A 12 30.273 25.946 20.872 1.00 0.00 C ATOM 181 C CYS A 12 30.928 27.034 20.020 1.00 0.00 C ATOM 182 O CYS A 12 31.175 26.820 18.834 1.00 0.00 O ATOM 183 CB CYS A 12 28.814 25.815 20.483 1.00 0.00 C ATOM 184 SG CYS A 12 27.917 24.481 21.296 1.00 0.00 S ATOM 0 H CYS A 12 29.777 26.884 22.682 1.00 0.00 H new ATOM 0 HA CYS A 12 30.822 25.027 20.664 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.310 26.756 20.703 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.754 25.666 19.405 1.00 0.00 H new ATOM 189 N ARG A 13 31.268 28.181 20.605 1.00 0.00 N ATOM 190 CA ARG A 13 32.054 29.234 19.954 1.00 0.00 C ATOM 191 C ARG A 13 33.441 28.727 19.560 1.00 0.00 C ATOM 192 O ARG A 13 33.920 29.043 18.472 1.00 0.00 O ATOM 193 CB ARG A 13 32.121 30.437 20.897 1.00 0.00 C ATOM 194 CG ARG A 13 32.743 31.658 20.207 1.00 0.00 C ATOM 195 CD ARG A 13 32.804 32.829 21.186 1.00 0.00 C ATOM 196 NE ARG A 13 33.845 32.619 22.205 1.00 0.00 N ATOM 197 CZ ARG A 13 34.018 33.352 23.286 1.00 0.00 C ATOM 198 NH1 ARG A 13 33.130 34.227 23.676 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 35.095 33.204 23.997 1.00 0.00 N ATOM 0 H ARG A 13 31.001 28.411 21.562 1.00 0.00 H new ATOM 0 HA ARG A 13 31.573 29.539 19.025 1.00 0.00 H new ATOM 0 HB2 ARG A 13 31.118 30.685 21.244 1.00 0.00 H new ATOM 0 HB3 ARG A 13 32.708 30.178 21.778 1.00 0.00 H new ATOM 0 HG2 ARG A 13 33.745 31.416 19.852 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.153 31.933 19.333 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.006 33.751 20.641 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.836 32.951 21.672 1.00 0.00 H new ATOM 0 HE ARG A 13 34.487 31.840 22.062 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.273 34.358 23.139 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.294 34.779 24.518 1.00 0.00 H new ATOM 0 HH21 ARG A 13 35.801 32.523 23.717 1.00 0.00 H new ATOM 0 HH22 ARG A 13 35.235 33.769 24.835 1.00 0.00 H new ATOM 213 N SER A 14 34.029 27.825 20.354 1.00 0.00 N ATOM 214 CA SER A 14 35.262 27.121 19.962 1.00 0.00 C ATOM 215 C SER A 14 35.092 26.228 18.716 1.00 0.00 C ATOM 216 O SER A 14 36.073 25.951 18.026 1.00 0.00 O ATOM 217 CB SER A 14 35.796 26.276 21.119 1.00 0.00 C ATOM 218 OG SER A 14 36.218 27.084 22.205 1.00 0.00 O ATOM 0 H SER A 14 33.673 27.563 21.273 1.00 0.00 H new ATOM 0 HA SER A 14 35.977 27.903 19.705 1.00 0.00 H new ATOM 0 HB2 SER A 14 35.020 25.589 21.456 1.00 0.00 H new ATOM 0 HB3 SER A 14 36.631 25.668 20.771 1.00 0.00 H new ATOM 0 HG SER A 14 36.552 26.512 22.928 1.00 0.00 H new ATOM 224 N LEU A 15 33.861 25.810 18.395 1.00 0.00 N ATOM 225 CA LEU A 15 33.491 25.018 17.211 1.00 0.00 C ATOM 226 C LEU A 15 32.964 25.881 16.040 1.00 0.00 C ATOM 227 O LEU A 15 32.710 25.355 14.956 1.00 0.00 O ATOM 228 CB LEU A 15 32.457 23.944 17.616 1.00 0.00 C ATOM 229 CG LEU A 15 32.800 23.110 18.866 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.668 22.125 19.159 1.00 0.00 C ATOM 231 CD2 LEU A 15 34.099 22.319 18.708 1.00 0.00 C ATOM 0 H LEU A 15 33.055 26.025 18.982 1.00 0.00 H new ATOM 0 HA LEU A 15 34.397 24.539 16.841 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.499 24.436 17.784 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.322 23.263 16.776 1.00 0.00 H new ATOM 0 HG LEU A 15 32.929 23.815 19.687 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.916 21.538 20.044 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.744 22.675 19.336 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.536 21.458 18.307 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.292 21.750 19.618 1.00 0.00 H new ATOM 0 HD22 LEU A 15 34.008 21.635 17.865 1.00 0.00 H new ATOM 0 HD23 LEU A 15 34.925 23.008 18.529 1.00 0.00 H new ATOM 243 N GLY A 16 32.800 27.196 16.244 1.00 0.00 N ATOM 244 CA GLY A 16 32.304 28.142 15.237 1.00 0.00 C ATOM 245 C GLY A 16 30.777 28.173 15.073 1.00 0.00 C ATOM 246 O GLY A 16 30.297 28.339 13.952 1.00 0.00 O ATOM 0 H GLY A 16 33.014 27.641 17.136 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.647 29.143 15.500 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.753 27.894 14.275 1.00 0.00 H new ATOM 250 N LEU A 17 30.009 27.961 16.152 1.00 0.00 N ATOM 251 CA LEU A 17 28.537 27.860 16.133 1.00 0.00 C ATOM 252 C LEU A 17 27.854 28.951 16.982 1.00 0.00 C ATOM 253 O LEU A 17 28.483 29.574 17.844 1.00 0.00 O ATOM 254 CB LEU A 17 28.089 26.467 16.628 1.00 0.00 C ATOM 255 CG LEU A 17 28.903 25.253 16.156 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.370 23.956 16.756 1.00 0.00 C ATOM 257 CD2 LEU A 17 28.910 25.078 14.637 1.00 0.00 C ATOM 0 H LEU A 17 30.402 27.852 17.087 1.00 0.00 H new ATOM 0 HA LEU A 17 28.227 28.007 15.098 1.00 0.00 H new ATOM 0 HB2 LEU A 17 28.101 26.477 17.718 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.054 26.318 16.322 1.00 0.00 H new ATOM 0 HG LEU A 17 29.919 25.456 16.496 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.969 23.118 16.401 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.427 24.008 17.843 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.333 23.814 16.453 1.00 0.00 H new ATOM 0 HD21 LEU A 17 29.503 24.202 14.374 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.888 24.944 14.281 1.00 0.00 H new ATOM 0 HD23 LEU A 17 29.343 25.963 14.171 1.00 0.00 H new ATOM 269 N LEU A 18 26.547 29.136 16.776 1.00 0.00 N ATOM 270 CA LEU A 18 25.651 29.950 17.611 1.00 0.00 C ATOM 271 C LEU A 18 24.793 29.055 18.515 1.00 0.00 C ATOM 272 O LEU A 18 23.965 28.291 18.011 1.00 0.00 O ATOM 273 CB LEU A 18 24.746 30.818 16.718 1.00 0.00 C ATOM 274 CG LEU A 18 25.490 31.905 15.931 1.00 0.00 C ATOM 275 CD1 LEU A 18 24.546 32.576 14.934 1.00 0.00 C ATOM 276 CD2 LEU A 18 26.080 32.991 16.832 1.00 0.00 C ATOM 0 H LEU A 18 26.061 28.705 15.990 1.00 0.00 H new ATOM 0 HA LEU A 18 26.259 30.598 18.243 1.00 0.00 H new ATOM 0 HB2 LEU A 18 24.222 30.171 16.014 1.00 0.00 H new ATOM 0 HB3 LEU A 18 23.988 31.292 17.341 1.00 0.00 H new ATOM 0 HG LEU A 18 26.309 31.401 15.417 1.00 0.00 H new ATOM 0 HD11 LEU A 18 25.086 33.345 14.382 1.00 0.00 H new ATOM 0 HD12 LEU A 18 24.163 31.831 14.237 1.00 0.00 H new ATOM 0 HD13 LEU A 18 23.714 33.032 15.471 1.00 0.00 H new ATOM 0 HD21 LEU A 18 26.594 33.732 16.220 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.279 33.475 17.391 1.00 0.00 H new ATOM 0 HD23 LEU A 18 26.788 32.541 17.528 1.00 0.00 H new ATOM 288 N GLY A 19 24.971 29.148 19.835 1.00 0.00 N ATOM 289 CA GLY A 19 24.141 28.453 20.829 1.00 0.00 C ATOM 290 C GLY A 19 22.768 29.092 21.083 1.00 0.00 C ATOM 291 O GLY A 19 22.653 30.313 21.213 1.00 0.00 O ATOM 0 H GLY A 19 25.707 29.717 20.253 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.992 27.424 20.501 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.687 28.411 21.772 1.00 0.00 H new ATOM 295 N ALA A 20 21.741 28.245 21.188 1.00 0.00 N ATOM 296 CA ALA A 20 20.347 28.547 21.497 1.00 0.00 C ATOM 297 C ALA A 20 19.763 27.521 22.502 1.00 0.00 C ATOM 298 O ALA A 20 20.453 26.604 22.954 1.00 0.00 O ATOM 299 CB ALA A 20 19.580 28.559 20.171 1.00 0.00 C ATOM 0 H ALA A 20 21.879 27.244 21.046 1.00 0.00 H new ATOM 0 HA ALA A 20 20.259 29.519 21.982 1.00 0.00 H new ATOM 0 HB1 ALA A 20 18.530 28.782 20.360 1.00 0.00 H new ATOM 0 HB2 ALA A 20 20.000 29.321 19.514 1.00 0.00 H new ATOM 0 HB3 ALA A 20 19.663 27.583 19.694 1.00 0.00 H new ATOM 305 N CYS A 21 18.490 27.685 22.862 1.00 0.00 N ATOM 306 CA CYS A 21 17.804 26.944 23.934 1.00 0.00 C ATOM 307 C CYS A 21 16.389 26.453 23.559 1.00 0.00 C ATOM 308 O CYS A 21 15.670 27.136 22.822 1.00 0.00 O ATOM 309 CB CYS A 21 17.765 27.849 25.175 1.00 0.00 C ATOM 310 SG CYS A 21 17.113 27.115 26.698 1.00 0.00 S ATOM 0 H CYS A 21 17.881 28.361 22.401 1.00 0.00 H new ATOM 0 HA CYS A 21 18.366 26.030 24.127 1.00 0.00 H new ATOM 0 HB2 CYS A 21 18.778 28.199 25.373 1.00 0.00 H new ATOM 0 HB3 CYS A 21 17.165 28.727 24.937 1.00 0.00 H new ATOM 315 N ILE A 22 15.990 25.283 24.080 1.00 0.00 N ATOM 316 CA ILE A 22 14.616 24.736 24.047 1.00 0.00 C ATOM 317 C ILE A 22 14.196 24.321 25.465 1.00 0.00 C ATOM 318 O ILE A 22 14.727 23.362 26.034 1.00 0.00 O ATOM 319 CB ILE A 22 14.465 23.560 23.049 1.00 0.00 C ATOM 320 CG1 ILE A 22 14.744 24.039 21.609 1.00 0.00 C ATOM 321 CG2 ILE A 22 13.056 22.932 23.129 1.00 0.00 C ATOM 322 CD1 ILE A 22 14.756 22.933 20.550 1.00 0.00 C ATOM 0 H ILE A 22 16.642 24.661 24.558 1.00 0.00 H new ATOM 0 HA ILE A 22 13.951 25.521 23.688 1.00 0.00 H new ATOM 0 HB ILE A 22 15.194 22.797 23.322 1.00 0.00 H new ATOM 0 HG12 ILE A 22 13.989 24.776 21.335 1.00 0.00 H new ATOM 0 HG13 ILE A 22 15.708 24.548 21.592 1.00 0.00 H new ATOM 0 HG21 ILE A 22 12.983 22.110 22.417 1.00 0.00 H new ATOM 0 HG22 ILE A 22 12.882 22.555 24.137 1.00 0.00 H new ATOM 0 HG23 ILE A 22 12.307 23.687 22.890 1.00 0.00 H new ATOM 0 HD11 ILE A 22 14.960 23.368 19.572 1.00 0.00 H new ATOM 0 HD12 ILE A 22 15.531 22.206 20.792 1.00 0.00 H new ATOM 0 HD13 ILE A 22 13.786 22.437 20.531 1.00 0.00 H new ATOM 334 N GLY A 23 13.230 25.030 26.056 1.00 0.00 N ATOM 335 CA GLY A 23 12.860 24.876 27.465 1.00 0.00 C ATOM 336 C GLY A 23 14.017 25.296 28.373 1.00 0.00 C ATOM 337 O GLY A 23 14.244 26.491 28.573 1.00 0.00 O ATOM 0 H GLY A 23 12.678 25.733 25.565 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.980 25.481 27.684 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.591 23.839 27.665 1.00 0.00 H new ATOM 341 N GLU A 24 14.769 24.306 28.854 1.00 0.00 N ATOM 342 CA GLU A 24 16.020 24.456 29.616 1.00 0.00 C ATOM 343 C GLU A 24 17.205 23.667 29.017 1.00 0.00 C ATOM 344 O GLU A 24 18.267 23.591 29.637 1.00 0.00 O ATOM 345 CB GLU A 24 15.773 24.068 31.085 1.00 0.00 C ATOM 346 CG GLU A 24 15.787 22.548 31.295 1.00 0.00 C ATOM 347 CD GLU A 24 15.228 22.156 32.661 1.00 0.00 C ATOM 348 OE1 GLU A 24 15.980 21.611 33.504 1.00 0.00 O ATOM 349 OE2 GLU A 24 14.009 22.332 32.893 1.00 0.00 O1- ATOM 0 H GLU A 24 14.514 23.328 28.719 1.00 0.00 H new ATOM 0 HA GLU A 24 16.314 25.504 29.557 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.537 24.527 31.713 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.812 24.469 31.408 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.201 22.068 30.512 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.808 22.178 31.201 1.00 0.00 H new ATOM 356 N GLU A 25 17.035 23.050 27.841 1.00 0.00 N ATOM 357 CA GLU A 25 18.060 22.243 27.169 1.00 0.00 C ATOM 358 C GLU A 25 18.632 22.956 25.933 1.00 0.00 C ATOM 359 O GLU A 25 17.881 23.389 25.054 1.00 0.00 O ATOM 360 CB GLU A 25 17.486 20.871 26.772 1.00 0.00 C ATOM 361 CG GLU A 25 17.012 20.021 27.959 1.00 0.00 C ATOM 362 CD GLU A 25 18.063 19.828 29.057 1.00 0.00 C ATOM 363 OE1 GLU A 25 17.662 19.740 30.239 1.00 0.00 O ATOM 364 OE2 GLU A 25 19.286 19.700 28.767 1.00 0.00 O1- ATOM 0 H GLU A 25 16.160 23.099 27.319 1.00 0.00 H new ATOM 0 HA GLU A 25 18.878 22.100 27.875 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.649 21.023 26.091 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.247 20.316 26.223 1.00 0.00 H new ATOM 0 HG2 GLU A 25 16.129 20.488 28.396 1.00 0.00 H new ATOM 0 HG3 GLU A 25 16.705 19.042 27.590 1.00 0.00 H new ATOM 371 N CYS A 26 19.958 23.098 25.842 1.00 0.00 N ATOM 372 CA CYS A 26 20.596 23.905 24.793 1.00 0.00 C ATOM 373 C CYS A 26 21.190 23.101 23.626 1.00 0.00 C ATOM 374 O CYS A 26 21.691 21.984 23.799 1.00 0.00 O ATOM 375 CB CYS A 26 21.618 24.855 25.419 1.00 0.00 C ATOM 376 SG CYS A 26 23.074 24.117 26.194 1.00 0.00 S ATOM 0 H CYS A 26 20.616 22.661 26.487 1.00 0.00 H new ATOM 0 HA CYS A 26 19.799 24.484 24.326 1.00 0.00 H new ATOM 0 HB2 CYS A 26 21.960 25.540 24.643 1.00 0.00 H new ATOM 0 HB3 CYS A 26 21.104 25.455 26.170 1.00 0.00 H new ATOM 381 N LYS A 27 21.166 23.712 22.434 1.00 0.00 N ATOM 382 CA LYS A 27 21.843 23.237 21.212 1.00 0.00 C ATOM 383 C LYS A 27 22.415 24.402 20.398 1.00 0.00 C ATOM 384 O LYS A 27 21.796 25.463 20.283 1.00 0.00 O ATOM 385 CB LYS A 27 20.884 22.413 20.335 1.00 0.00 C ATOM 386 CG LYS A 27 20.483 21.061 20.913 1.00 0.00 C ATOM 387 CD LYS A 27 19.431 20.430 20.001 1.00 0.00 C ATOM 388 CE LYS A 27 19.236 18.991 20.448 1.00 0.00 C ATOM 389 NZ LYS A 27 18.232 18.298 19.612 1.00 0.00 N1+ ATOM 0 H LYS A 27 20.657 24.583 22.285 1.00 0.00 H new ATOM 0 HA LYS A 27 22.668 22.600 21.530 1.00 0.00 H new ATOM 0 HB2 LYS A 27 19.981 22.999 20.161 1.00 0.00 H new ATOM 0 HB3 LYS A 27 21.352 22.252 19.364 1.00 0.00 H new ATOM 0 HG2 LYS A 27 21.354 20.410 20.992 1.00 0.00 H new ATOM 0 HG3 LYS A 27 20.085 21.184 21.920 1.00 0.00 H new ATOM 0 HD2 LYS A 27 18.492 20.980 20.062 1.00 0.00 H new ATOM 0 HD3 LYS A 27 19.755 20.467 18.961 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.186 18.460 20.394 1.00 0.00 H new ATOM 0 HE3 LYS A 27 18.919 18.972 21.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.122 17.318 19.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.320 18.792 19.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 18.547 18.296 18.621 1.00 0.00 H new ATOM 403 N CYS A 28 23.566 24.182 19.775 1.00 0.00 N ATOM 404 CA CYS A 28 24.275 25.136 18.919 1.00 0.00 C ATOM 405 C CYS A 28 24.340 24.662 17.452 1.00 0.00 C ATOM 406 O CYS A 28 24.288 23.461 17.180 1.00 0.00 O ATOM 407 CB CYS A 28 25.652 25.389 19.544 1.00 0.00 C ATOM 408 SG CYS A 28 26.651 23.904 19.825 1.00 0.00 S ATOM 0 H CYS A 28 24.057 23.292 19.854 1.00 0.00 H new ATOM 0 HA CYS A 28 23.732 26.080 18.870 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.209 26.066 18.896 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.513 25.901 20.496 1.00 0.00 H new ATOM 413 N VAL A 29 24.442 25.605 16.505 1.00 0.00 N ATOM 414 CA VAL A 29 24.352 25.356 15.046 1.00 0.00 C ATOM 415 C VAL A 29 25.221 26.335 14.227 1.00 0.00 C ATOM 416 O VAL A 29 25.483 27.446 14.698 1.00 0.00 O ATOM 417 CB VAL A 29 22.889 25.431 14.548 1.00 0.00 C ATOM 418 CG1 VAL A 29 22.024 24.292 15.091 1.00 0.00 C ATOM 419 CG2 VAL A 29 22.212 26.752 14.911 1.00 0.00 C ATOM 0 H VAL A 29 24.593 26.588 16.730 1.00 0.00 H new ATOM 0 HA VAL A 29 24.734 24.347 14.890 1.00 0.00 H new ATOM 0 HB VAL A 29 22.964 25.346 13.464 1.00 0.00 H new ATOM 0 HG11 VAL A 29 21.008 24.394 14.710 1.00 0.00 H new ATOM 0 HG12 VAL A 29 22.438 23.336 14.770 1.00 0.00 H new ATOM 0 HG13 VAL A 29 22.009 24.334 16.180 1.00 0.00 H new ATOM 0 HG21 VAL A 29 21.188 26.751 14.538 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.203 26.871 15.994 1.00 0.00 H new ATOM 0 HG23 VAL A 29 22.762 27.578 14.460 1.00 0.00 H new ATOM 429 N PRO A 30 25.693 25.957 13.020 1.00 0.00 N ATOM 430 CA PRO A 30 26.532 26.815 12.175 1.00 0.00 C ATOM 431 C PRO A 30 25.746 27.959 11.496 1.00 0.00 C ATOM 432 O PRO A 30 24.535 27.854 11.270 1.00 0.00 O ATOM 433 CB PRO A 30 27.195 25.858 11.179 1.00 0.00 C ATOM 434 CG PRO A 30 26.164 24.745 11.014 1.00 0.00 C ATOM 435 CD PRO A 30 25.546 24.641 12.407 1.00 0.00 C ATOM 0 HA PRO A 30 27.275 27.353 12.764 1.00 0.00 H new ATOM 0 HB2 PRO A 30 27.409 26.351 10.231 1.00 0.00 H new ATOM 0 HB3 PRO A 30 28.142 25.475 11.560 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.418 24.994 10.259 1.00 0.00 H new ATOM 0 HG3 PRO A 30 26.628 23.807 10.707 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.496 24.356 12.346 1.00 0.00 H new ATOM 0 HD3 PRO A 30 26.050 23.878 13.000 1.00 0.00 H new ATOM 443 N TYR A 31 26.455 29.045 11.156 1.00 0.00 N ATOM 444 CA TYR A 31 25.930 30.359 10.717 1.00 0.00 C ATOM 445 C TYR A 31 24.957 30.347 9.531 1.00 0.00 C ATOM 446 O TYR A 31 23.957 31.092 9.588 1.00 0.00 O ATOM 447 CB TYR A 31 27.104 31.316 10.416 1.00 0.00 C ATOM 448 CG TYR A 31 28.201 31.424 11.466 1.00 0.00 C ATOM 449 CD1 TYR A 31 29.521 31.721 11.068 1.00 0.00 C ATOM 450 CD2 TYR A 31 27.910 31.259 12.835 1.00 0.00 C ATOM 451 CE1 TYR A 31 30.549 31.802 12.029 1.00 0.00 C ATOM 452 CE2 TYR A 31 28.935 31.338 13.796 1.00 0.00 C ATOM 453 CZ TYR A 31 30.264 31.594 13.396 1.00 0.00 C ATOM 454 OH TYR A 31 31.261 31.662 14.320 1.00 0.00 O ATOM 455 OXT TYR A 31 25.221 29.642 8.524 1.00 0.00 O1- ATOM 0 H TYR A 31 27.475 29.035 11.180 1.00 0.00 H new ATOM 0 HA TYR A 31 25.328 30.703 11.558 1.00 0.00 H new ATOM 0 HB2 TYR A 31 27.563 31.002 9.479 1.00 0.00 H new ATOM 0 HB3 TYR A 31 26.694 32.313 10.252 1.00 0.00 H new ATOM 0 HD1 TYR A 31 29.745 31.887 10.025 1.00 0.00 H new ATOM 0 HD2 TYR A 31 26.894 31.071 13.149 1.00 0.00 H new ATOM 0 HE1 TYR A 31 31.559 32.024 11.718 1.00 0.00 H new ATOM 0 HE2 TYR A 31 28.704 31.202 14.842 1.00 0.00 H new ATOM 0 HH TYR A 31 30.892 31.495 15.212 1.00 0.00 H new TER 465 TYR A 31