USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 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 ARG N :NH3+ 142:sc= -1.3! (180deg=-2.53!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0.028 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.12 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -16.527 1.459 -0.553 1.00 0.00 N ATOM 2 CA ARG A 1 -16.390 0.948 0.800 1.00 0.00 C ATOM 3 C ARG A 1 -15.576 -0.348 0.798 1.00 0.00 C ATOM 4 O ARG A 1 -16.059 -1.389 1.239 1.00 0.00 O ATOM 5 CB ARG A 1 -17.758 0.682 1.430 1.00 0.00 C ATOM 6 CG ARG A 1 -18.492 -0.440 0.692 1.00 0.00 C ATOM 7 CD ARG A 1 -19.846 0.043 0.169 1.00 0.00 C ATOM 8 NE ARG A 1 -19.674 0.705 -1.144 1.00 0.00 N ATOM 9 CZ ARG A 1 -19.552 0.045 -2.315 1.00 0.00 C ATOM 10 NH1 ARG A 1 -19.582 -1.304 -2.347 1.00 0.00 N ATOM 11 NH2 ARG A 1 -19.403 0.738 -3.428 1.00 0.00 N ATOM 0 H1 ARG A 1 -17.479 1.859 -0.678 1.00 0.00 H new ATOM 0 H2 ARG A 1 -15.816 2.199 -0.718 1.00 0.00 H new ATOM 0 H3 ARG A 1 -16.385 0.685 -1.233 1.00 0.00 H new ATOM 0 HA ARG A 1 -15.873 1.705 1.389 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -17.633 0.412 2.479 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -18.357 1.592 1.404 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -17.882 -0.793 -0.139 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -18.638 -1.287 1.363 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -20.530 -0.800 0.074 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -20.293 0.738 0.880 1.00 0.00 H new ATOM 0 HE ARG A 1 -19.646 1.724 -1.165 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -19.698 -1.832 -1.482 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -19.489 -1.795 -3.236 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -19.381 1.757 -3.395 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -19.309 0.254 -4.321 1.00 0.00 H new ATOM 27 N TRP A 2 -14.354 -0.241 0.296 1.00 0.00 N ATOM 28 CA TRP A 2 -13.469 -1.391 0.231 1.00 0.00 C ATOM 29 C TRP A 2 -12.031 -0.889 0.379 1.00 0.00 C ATOM 30 O TRP A 2 -11.748 0.281 0.126 1.00 0.00 O ATOM 31 CB TRP A 2 -13.695 -2.185 -1.057 1.00 0.00 C ATOM 32 CG TRP A 2 -12.837 -1.719 -2.235 1.00 0.00 C ATOM 33 CD1 TRP A 2 -11.794 -2.347 -2.795 1.00 0.00 C ATOM 34 CD2 TRP A 2 -12.990 -0.491 -2.978 1.00 0.00 C ATOM 35 NE1 TRP A 2 -11.267 -1.618 -3.841 1.00 0.00 N ATOM 36 CE2 TRP A 2 -12.017 -0.453 -3.956 1.00 0.00 C ATOM 37 CE3 TRP A 2 -13.920 0.553 -2.829 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -11.880 0.607 -4.860 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -13.770 1.604 -3.740 1.00 0.00 C ATOM 40 CH2 TRP A 2 -12.796 1.658 -4.730 1.00 0.00 C ATOM 0 H TRP A 2 -13.957 0.624 -0.069 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.681 -2.087 1.043 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.487 -3.237 -0.864 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.746 -2.113 -1.336 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.414 -3.304 -2.468 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.473 -1.885 -4.423 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.689 0.544 -2.071 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.109 0.614 -5.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.460 2.432 -3.669 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.746 2.507 -5.396 1.00 0.00 H new ATOM 51 N CYS A 3 -11.160 -1.800 0.788 1.00 0.00 N ATOM 52 CA CYS A 3 -9.758 -1.465 0.973 1.00 0.00 C ATOM 53 C CYS A 3 -8.914 -2.506 0.235 1.00 0.00 C ATOM 54 O CYS A 3 -9.294 -3.673 0.152 1.00 0.00 O ATOM 55 CB CYS A 3 -9.388 -1.377 2.455 1.00 0.00 C ATOM 56 SG CYS A 3 -10.602 -0.489 3.498 1.00 0.00 S ATOM 0 H CYS A 3 -11.398 -2.770 0.996 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.560 -0.477 0.557 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.265 -2.387 2.845 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.421 -0.881 2.545 1.00 0.00 H new ATOM 61 N VAL A 4 -7.784 -2.046 -0.282 1.00 0.00 N ATOM 62 CA VAL A 4 -6.883 -2.923 -1.010 1.00 0.00 C ATOM 63 C VAL A 4 -5.436 -2.528 -0.704 1.00 0.00 C ATOM 64 O VAL A 4 -5.175 -1.413 -0.257 1.00 0.00 O ATOM 65 CB VAL A 4 -7.210 -2.886 -2.504 1.00 0.00 C ATOM 66 CG1 VAL A 4 -8.688 -3.196 -2.749 1.00 0.00 C ATOM 67 CG2 VAL A 4 -6.823 -1.538 -3.116 1.00 0.00 C ATOM 0 H VAL A 4 -7.472 -1.077 -0.211 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.013 -3.956 -0.688 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.620 -3.659 -2.996 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.894 -3.163 -3.819 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.920 -4.189 -2.365 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.304 -2.456 -2.238 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.066 -1.538 -4.179 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.374 -0.741 -2.618 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.753 -1.374 -2.988 1.00 0.00 H new ATOM 77 N TYR A 5 -4.535 -3.465 -0.958 1.00 0.00 N ATOM 78 CA TYR A 5 -3.121 -3.229 -0.716 1.00 0.00 C ATOM 79 C TYR A 5 -2.443 -2.642 -1.956 1.00 0.00 C ATOM 80 O TYR A 5 -2.947 -2.783 -3.069 1.00 0.00 O ATOM 81 CB TYR A 5 -2.510 -4.599 -0.416 1.00 0.00 C ATOM 82 CG TYR A 5 -3.450 -5.550 0.328 1.00 0.00 C ATOM 83 CD1 TYR A 5 -4.414 -5.044 1.176 1.00 0.00 C ATOM 84 CD2 TYR A 5 -3.333 -6.914 0.152 1.00 0.00 C ATOM 85 CE1 TYR A 5 -5.299 -5.939 1.876 1.00 0.00 C ATOM 86 CE2 TYR A 5 -4.217 -7.809 0.852 1.00 0.00 C ATOM 87 CZ TYR A 5 -5.157 -7.277 1.680 1.00 0.00 C ATOM 88 OH TYR A 5 -5.992 -8.123 2.342 1.00 0.00 O ATOM 0 H TYR A 5 -4.756 -4.389 -1.329 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.985 -2.522 0.102 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.207 -5.064 -1.354 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.606 -4.460 0.177 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.505 -3.977 1.315 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.578 -7.310 -0.511 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.058 -5.556 2.542 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.136 -8.878 0.723 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.775 -9.049 2.104 1.00 0.00 H new ATOM 98 N ALA A 6 -1.310 -1.996 -1.721 1.00 0.00 N ATOM 99 CA ALA A 6 -0.558 -1.388 -2.805 1.00 0.00 C ATOM 100 C ALA A 6 0.933 -1.414 -2.463 1.00 0.00 C ATOM 101 O ALA A 6 1.304 -1.521 -1.295 1.00 0.00 O ATOM 102 CB ALA A 6 -1.074 0.032 -3.051 1.00 0.00 C ATOM 0 H ALA A 6 -0.895 -1.881 -0.796 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.695 -1.950 -3.729 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.510 0.488 -3.864 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.130 -0.006 -3.318 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.950 0.626 -2.146 1.00 0.00 H new ATOM 108 N TYR A 7 1.748 -1.316 -3.503 1.00 0.00 N ATOM 109 CA TYR A 7 3.190 -1.328 -3.327 1.00 0.00 C ATOM 110 C TYR A 7 3.790 0.047 -3.628 1.00 0.00 C ATOM 111 O TYR A 7 3.373 0.717 -4.571 1.00 0.00 O ATOM 112 CB TYR A 7 3.730 -2.340 -4.340 1.00 0.00 C ATOM 113 CG TYR A 7 3.439 -3.798 -3.979 1.00 0.00 C ATOM 114 CD1 TYR A 7 4.277 -4.475 -3.117 1.00 0.00 C ATOM 115 CD2 TYR A 7 2.338 -4.435 -4.515 1.00 0.00 C ATOM 116 CE1 TYR A 7 4.003 -5.848 -2.777 1.00 0.00 C ATOM 117 CE2 TYR A 7 2.065 -5.807 -4.175 1.00 0.00 C ATOM 118 CZ TYR A 7 2.911 -6.446 -3.323 1.00 0.00 C ATOM 119 OH TYR A 7 2.652 -7.742 -3.002 1.00 0.00 O ATOM 0 H TYR A 7 1.437 -1.228 -4.470 1.00 0.00 H new ATOM 0 HA TYR A 7 3.450 -1.585 -2.300 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.298 -2.125 -5.318 1.00 0.00 H new ATOM 0 HB3 TYR A 7 4.808 -2.207 -4.431 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.138 -3.976 -2.697 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.682 -3.904 -5.189 1.00 0.00 H new ATOM 0 HE1 TYR A 7 4.650 -6.390 -2.104 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.207 -6.318 -4.587 1.00 0.00 H new ATOM 0 HH TYR A 7 1.840 -8.038 -3.465 1.00 0.00 H new ATOM 129 N VAL A 8 4.760 0.426 -2.809 1.00 0.00 N ATOM 130 CA VAL A 8 5.422 1.709 -2.976 1.00 0.00 C ATOM 131 C VAL A 8 6.925 1.536 -2.745 1.00 0.00 C ATOM 132 O VAL A 8 7.339 0.895 -1.781 1.00 0.00 O ATOM 133 CB VAL A 8 4.790 2.748 -2.047 1.00 0.00 C ATOM 134 CG1 VAL A 8 4.587 2.177 -0.642 1.00 0.00 C ATOM 135 CG2 VAL A 8 5.629 4.027 -2.004 1.00 0.00 C ATOM 0 H VAL A 8 5.104 -0.133 -2.028 1.00 0.00 H new ATOM 0 HA VAL A 8 5.290 2.078 -3.993 1.00 0.00 H new ATOM 0 HB VAL A 8 3.809 3.004 -2.448 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.137 2.936 -0.002 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.930 1.309 -0.693 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.550 1.879 -0.228 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.158 4.749 -1.337 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.629 3.794 -1.639 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.698 4.450 -3.006 1.00 0.00 H new ATOM 145 N ARG A 9 7.700 2.121 -3.646 1.00 0.00 N ATOM 146 CA ARG A 9 9.148 2.040 -3.553 1.00 0.00 C ATOM 147 C ARG A 9 9.697 3.236 -2.773 1.00 0.00 C ATOM 148 O ARG A 9 9.650 4.368 -3.251 1.00 0.00 O ATOM 149 CB ARG A 9 9.788 2.008 -4.942 1.00 0.00 C ATOM 150 CG ARG A 9 9.917 0.572 -5.454 1.00 0.00 C ATOM 151 CD ARG A 9 10.889 0.495 -6.633 1.00 0.00 C ATOM 152 NE ARG A 9 12.225 0.980 -6.220 1.00 0.00 N ATOM 153 CZ ARG A 9 13.208 1.318 -7.082 1.00 0.00 C ATOM 154 NH1 ARG A 9 13.011 1.226 -8.415 1.00 0.00 N ATOM 155 NH2 ARG A 9 14.363 1.739 -6.603 1.00 0.00 N ATOM 0 H ARG A 9 7.353 2.653 -4.444 1.00 0.00 H new ATOM 0 HA ARG A 9 9.396 1.116 -3.030 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.186 2.593 -5.637 1.00 0.00 H new ATOM 0 HB3 ARG A 9 10.773 2.474 -4.903 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.265 -0.075 -4.649 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.938 0.202 -5.760 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.960 -0.533 -6.990 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.516 1.095 -7.463 1.00 0.00 H new ATOM 0 HE ARG A 9 12.415 1.064 -5.221 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.115 0.899 -8.777 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.758 1.483 -9.060 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.503 1.805 -5.595 1.00 0.00 H new ATOM 0 HH22 ARG A 9 15.116 1.998 -7.241 1.00 0.00 H new ATOM 169 N ILE A 10 10.206 2.944 -1.585 1.00 0.00 N ATOM 170 CA ILE A 10 10.764 3.981 -0.734 1.00 0.00 C ATOM 171 C ILE A 10 12.020 3.447 -0.043 1.00 0.00 C ATOM 172 O ILE A 10 12.046 2.303 0.408 1.00 0.00 O ATOM 173 CB ILE A 10 9.704 4.506 0.236 1.00 0.00 C ATOM 174 CG1 ILE A 10 8.818 5.557 -0.436 1.00 0.00 C ATOM 175 CG2 ILE A 10 10.349 5.035 1.519 1.00 0.00 C ATOM 176 CD1 ILE A 10 9.168 6.963 0.054 1.00 0.00 C ATOM 0 H ILE A 10 10.244 2.004 -1.192 1.00 0.00 H new ATOM 0 HA ILE A 10 11.070 4.840 -1.331 1.00 0.00 H new ATOM 0 HB ILE A 10 9.058 3.675 0.519 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.941 5.504 -1.518 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.770 5.344 -0.224 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.574 5.402 2.191 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.901 4.232 2.006 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.032 5.848 1.274 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.524 7.691 -0.439 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.021 7.020 1.132 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.209 7.182 -0.182 1.00 0.00 H new ATOM 188 N ARG A 11 13.031 4.301 0.019 1.00 0.00 N ATOM 189 CA ARG A 11 14.287 3.929 0.648 1.00 0.00 C ATOM 190 C ARG A 11 14.934 2.765 -0.105 1.00 0.00 C ATOM 191 O ARG A 11 15.547 1.890 0.505 1.00 0.00 O ATOM 192 CB ARG A 11 14.074 3.527 2.109 1.00 0.00 C ATOM 193 CG ARG A 11 14.118 4.751 3.027 1.00 0.00 C ATOM 194 CD ARG A 11 14.266 4.332 4.491 1.00 0.00 C ATOM 195 NE ARG A 11 14.394 5.531 5.349 1.00 0.00 N ATOM 196 CZ ARG A 11 14.768 5.498 6.646 1.00 0.00 C ATOM 197 NH1 ARG A 11 15.055 4.323 7.246 1.00 0.00 N ATOM 198 NH2 ARG A 11 14.849 6.631 7.318 1.00 0.00 N ATOM 0 H ARG A 11 13.006 5.249 -0.356 1.00 0.00 H new ATOM 0 HA ARG A 11 14.944 4.798 0.614 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.113 3.023 2.215 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.842 2.815 2.410 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.951 5.394 2.743 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.207 5.336 2.903 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.401 3.745 4.799 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.142 3.695 4.609 1.00 0.00 H new ATOM 0 HE ARG A 11 14.187 6.440 4.934 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.990 3.452 6.719 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.337 4.306 8.226 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.631 7.514 6.857 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.130 6.623 8.298 1.00 0.00 H new ATOM 212 N GLY A 12 14.775 2.792 -1.420 1.00 0.00 N ATOM 213 CA GLY A 12 15.336 1.749 -2.263 1.00 0.00 C ATOM 214 C GLY A 12 14.727 0.386 -1.928 1.00 0.00 C ATOM 215 O GLY A 12 15.257 -0.650 -2.326 1.00 0.00 O ATOM 0 H GLY A 12 14.266 3.519 -1.923 1.00 0.00 H new ATOM 0 HA2 GLY A 12 15.152 1.986 -3.311 1.00 0.00 H new ATOM 0 HA3 GLY A 12 16.417 1.711 -2.130 1.00 0.00 H new ATOM 218 N VAL A 13 13.621 0.431 -1.200 1.00 0.00 N ATOM 219 CA VAL A 13 12.934 -0.787 -0.806 1.00 0.00 C ATOM 220 C VAL A 13 11.459 -0.686 -1.201 1.00 0.00 C ATOM 221 O VAL A 13 10.962 0.403 -1.483 1.00 0.00 O ATOM 222 CB VAL A 13 13.137 -1.043 0.688 1.00 0.00 C ATOM 223 CG1 VAL A 13 12.934 -2.523 1.024 1.00 0.00 C ATOM 224 CG2 VAL A 13 14.515 -0.562 1.145 1.00 0.00 C ATOM 0 H VAL A 13 13.183 1.292 -0.873 1.00 0.00 H new ATOM 0 HA VAL A 13 13.352 -1.647 -1.329 1.00 0.00 H new ATOM 0 HB VAL A 13 12.385 -0.470 1.230 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.084 -2.677 2.092 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.921 -2.822 0.753 1.00 0.00 H new ATOM 0 HG13 VAL A 13 13.652 -3.125 0.466 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.633 -0.756 2.211 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.288 -1.095 0.591 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.607 0.508 0.959 1.00 0.00 H new ATOM 234 N LEU A 14 10.801 -1.836 -1.207 1.00 0.00 N ATOM 235 CA LEU A 14 9.393 -1.890 -1.562 1.00 0.00 C ATOM 236 C LEU A 14 8.564 -2.154 -0.303 1.00 0.00 C ATOM 237 O LEU A 14 8.722 -3.189 0.343 1.00 0.00 O ATOM 238 CB LEU A 14 9.160 -2.912 -2.677 1.00 0.00 C ATOM 239 CG LEU A 14 8.001 -2.613 -3.630 1.00 0.00 C ATOM 240 CD1 LEU A 14 7.314 -1.296 -3.261 1.00 0.00 C ATOM 241 CD2 LEU A 14 8.471 -2.626 -5.086 1.00 0.00 C ATOM 0 H LEU A 14 11.217 -2.737 -0.972 1.00 0.00 H new ATOM 0 HA LEU A 14 9.065 -0.932 -1.966 1.00 0.00 H new ATOM 0 HB2 LEU A 14 10.075 -2.994 -3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.986 -3.886 -2.219 1.00 0.00 H new ATOM 0 HG LEU A 14 7.259 -3.404 -3.524 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.494 -1.107 -3.954 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.923 -1.361 -2.245 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.035 -0.480 -3.321 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.628 -2.411 -5.742 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.243 -1.869 -5.226 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.878 -3.608 -5.328 1.00 0.00 H new ATOM 253 N VAL A 15 7.698 -1.201 0.007 1.00 0.00 N ATOM 254 CA VAL A 15 6.844 -1.318 1.177 1.00 0.00 C ATOM 255 C VAL A 15 5.391 -1.485 0.728 1.00 0.00 C ATOM 256 O VAL A 15 4.967 -0.877 -0.254 1.00 0.00 O ATOM 257 CB VAL A 15 7.050 -0.113 2.098 1.00 0.00 C ATOM 258 CG1 VAL A 15 6.809 -0.493 3.560 1.00 0.00 C ATOM 259 CG2 VAL A 15 8.444 0.489 1.910 1.00 0.00 C ATOM 0 H VAL A 15 7.569 -0.344 -0.531 1.00 0.00 H new ATOM 0 HA VAL A 15 7.109 -2.202 1.756 1.00 0.00 H new ATOM 0 HB VAL A 15 6.318 0.647 1.825 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.962 0.381 4.193 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.787 -0.853 3.679 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.506 -1.279 3.851 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.564 1.343 2.576 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.199 -0.262 2.143 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.563 0.815 0.877 1.00 0.00 H new ATOM 269 N ARG A 16 4.668 -2.313 1.468 1.00 0.00 N ATOM 270 CA ARG A 16 3.272 -2.569 1.158 1.00 0.00 C ATOM 271 C ARG A 16 2.366 -1.853 2.161 1.00 0.00 C ATOM 272 O ARG A 16 2.682 -1.781 3.348 1.00 0.00 O ATOM 273 CB ARG A 16 2.967 -4.068 1.185 1.00 0.00 C ATOM 274 CG ARG A 16 4.202 -4.886 0.804 1.00 0.00 C ATOM 275 CD ARG A 16 3.807 -6.281 0.317 1.00 0.00 C ATOM 276 NE ARG A 16 5.019 -7.092 0.065 1.00 0.00 N ATOM 277 CZ ARG A 16 5.026 -8.439 -0.012 1.00 0.00 C ATOM 278 NH1 ARG A 16 3.883 -9.141 0.143 1.00 0.00 N ATOM 279 NH2 ARG A 16 6.168 -9.061 -0.242 1.00 0.00 N ATOM 0 H ARG A 16 5.023 -2.815 2.282 1.00 0.00 H new ATOM 0 HA ARG A 16 3.080 -2.189 0.154 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.629 -4.356 2.180 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.153 -4.289 0.495 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.759 -4.368 0.023 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.865 -4.972 1.665 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.180 -6.771 1.062 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.216 -6.203 -0.595 1.00 0.00 H new ATOM 0 HE ARG A 16 5.905 -6.602 -0.058 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.005 -8.653 0.320 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.898 -10.159 0.083 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.027 -8.524 -0.358 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.191 -10.079 -0.303 1.00 0.00 H new ATOM 293 N TYR A 17 1.257 -1.340 1.648 1.00 0.00 N ATOM 294 CA TYR A 17 0.303 -0.632 2.484 1.00 0.00 C ATOM 295 C TYR A 17 -1.132 -0.887 2.017 1.00 0.00 C ATOM 296 O TYR A 17 -1.356 -1.257 0.865 1.00 0.00 O ATOM 297 CB TYR A 17 0.622 0.855 2.322 1.00 0.00 C ATOM 298 CG TYR A 17 0.461 1.374 0.892 1.00 0.00 C ATOM 299 CD1 TYR A 17 1.525 1.323 0.015 1.00 0.00 C ATOM 300 CD2 TYR A 17 -0.749 1.894 0.479 1.00 0.00 C ATOM 301 CE1 TYR A 17 1.373 1.811 -1.331 1.00 0.00 C ATOM 302 CE2 TYR A 17 -0.901 2.383 -0.867 1.00 0.00 C ATOM 303 CZ TYR A 17 0.167 2.317 -1.706 1.00 0.00 C ATOM 304 OH TYR A 17 0.024 2.778 -2.977 1.00 0.00 O ATOM 0 H TYR A 17 0.998 -1.401 0.663 1.00 0.00 H new ATOM 0 HA TYR A 17 0.379 -0.966 3.519 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.029 1.430 2.981 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.646 1.034 2.649 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.472 0.917 0.338 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.582 1.934 1.165 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.198 1.776 -2.027 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.842 2.793 -1.203 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.890 3.109 -3.104 1.00 0.00 H new ATOM 314 N ARG A 18 -2.065 -0.680 2.934 1.00 0.00 N ATOM 315 CA ARG A 18 -3.471 -0.882 2.630 1.00 0.00 C ATOM 316 C ARG A 18 -4.220 0.451 2.670 1.00 0.00 C ATOM 317 O ARG A 18 -4.074 1.222 3.617 1.00 0.00 O ATOM 318 CB ARG A 18 -4.115 -1.851 3.624 1.00 0.00 C ATOM 319 CG ARG A 18 -3.253 -3.102 3.808 1.00 0.00 C ATOM 320 CD ARG A 18 -3.471 -3.719 5.191 1.00 0.00 C ATOM 321 NE ARG A 18 -4.887 -4.123 5.348 1.00 0.00 N ATOM 322 CZ ARG A 18 -5.378 -5.322 4.970 1.00 0.00 C ATOM 323 NH1 ARG A 18 -4.571 -6.247 4.409 1.00 0.00 N ATOM 324 NH2 ARG A 18 -6.660 -5.576 5.157 1.00 0.00 N ATOM 0 H ARG A 18 -1.875 -0.374 3.888 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.536 -1.309 1.629 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.251 -1.355 4.585 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.105 -2.136 3.269 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.497 -3.833 3.037 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.201 -2.845 3.682 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.821 -4.585 5.319 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.201 -3.001 5.965 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.532 -3.453 5.768 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.582 -6.042 4.268 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.950 -7.151 4.126 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.263 -4.871 5.581 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.048 -6.477 4.877 1.00 0.00 H new ATOM 338 N ARG A 19 -5.007 0.682 1.629 1.00 0.00 N ATOM 339 CA ARG A 19 -5.780 1.909 1.533 1.00 0.00 C ATOM 340 C ARG A 19 -7.268 1.588 1.380 1.00 0.00 C ATOM 341 O ARG A 19 -7.632 0.474 1.007 1.00 0.00 O ATOM 342 CB ARG A 19 -5.323 2.756 0.343 1.00 0.00 C ATOM 343 CG ARG A 19 -3.991 3.447 0.642 1.00 0.00 C ATOM 344 CD ARG A 19 -3.920 4.817 -0.035 1.00 0.00 C ATOM 345 NE ARG A 19 -4.946 5.717 0.537 1.00 0.00 N ATOM 346 CZ ARG A 19 -4.938 7.060 0.395 1.00 0.00 C ATOM 347 NH1 ARG A 19 -3.956 7.670 -0.303 1.00 0.00 N ATOM 348 NH2 ARG A 19 -5.905 7.768 0.948 1.00 0.00 N ATOM 0 H ARG A 19 -5.126 0.040 0.845 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.619 2.475 2.451 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.219 2.124 -0.539 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.081 3.504 0.112 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.871 3.563 1.719 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.167 2.823 0.295 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.929 5.249 0.102 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.076 4.710 -1.109 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.706 5.297 1.072 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.213 7.116 -0.728 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.958 8.685 -0.405 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.644 7.300 1.473 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.914 8.783 0.850 1.00 0.00 H new ATOM 362 N CYS A 20 -8.089 2.585 1.676 1.00 0.00 N ATOM 363 CA CYS A 20 -9.529 2.423 1.576 1.00 0.00 C ATOM 364 C CYS A 20 -10.062 3.462 0.587 1.00 0.00 C ATOM 365 O CYS A 20 -9.432 4.496 0.368 1.00 0.00 O ATOM 366 CB CYS A 20 -10.208 2.536 2.943 1.00 0.00 C ATOM 367 SG CYS A 20 -9.774 1.210 4.127 1.00 0.00 S ATOM 0 H CYS A 20 -7.784 3.508 1.985 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.760 1.422 1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.947 3.498 3.384 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -11.288 2.535 2.798 1.00 0.00 H new ATOM 372 N TRP A 21 -11.217 3.152 0.017 1.00 0.00 N ATOM 373 CA TRP A 21 -11.841 4.046 -0.943 1.00 0.00 C ATOM 374 C TRP A 21 -12.299 5.299 -0.195 1.00 0.00 C ATOM 375 O TRP A 21 -12.144 5.403 1.020 1.00 0.00 O ATOM 376 CB TRP A 21 -12.980 3.344 -1.686 1.00 0.00 C ATOM 377 CG TRP A 21 -14.367 3.616 -1.099 1.00 0.00 C ATOM 378 CD1 TRP A 21 -15.508 3.859 -1.758 1.00 0.00 C ATOM 379 CD2 TRP A 21 -14.714 3.663 0.301 1.00 0.00 C ATOM 380 NE1 TRP A 21 -16.561 4.058 -0.888 1.00 0.00 N ATOM 381 CE2 TRP A 21 -16.063 3.935 0.403 1.00 0.00 C ATOM 382 CE3 TRP A 21 -13.914 3.481 1.443 1.00 0.00 C ATOM 383 CZ2 TRP A 21 -16.731 4.050 1.628 1.00 0.00 C ATOM 384 CZ3 TRP A 21 -14.597 3.599 2.660 1.00 0.00 C ATOM 385 CH2 TRP A 21 -15.954 3.873 2.780 1.00 0.00 C ATOM 386 OXT TRP A 21 -12.831 6.225 -0.800 1.00 0.00 O ATOM 0 H TRP A 21 -11.737 2.294 0.202 1.00 0.00 H new ATOM 0 HA TRP A 21 -11.129 4.342 -1.713 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -12.970 3.661 -2.729 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -12.798 2.269 -1.678 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -15.593 3.895 -2.834 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -17.527 4.259 -1.146 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -12.857 3.267 1.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -17.788 4.264 1.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -14.029 3.468 3.569 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -16.408 3.949 3.757 1.00 0.00 H new TER 397 TRP A 21