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+ -110:sc= 0.532! (180deg=-1.97!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.0101 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -16.358 1.931 -0.486 1.00 0.00 N ATOM 2 CA ARG A 1 -16.135 1.530 0.892 1.00 0.00 C ATOM 3 C ARG A 1 -15.387 0.196 0.942 1.00 0.00 C ATOM 4 O ARG A 1 -15.906 -0.792 1.459 1.00 0.00 O ATOM 5 CB ARG A 1 -17.459 1.393 1.648 1.00 0.00 C ATOM 6 CG ARG A 1 -17.219 1.245 3.151 1.00 0.00 C ATOM 7 CD ARG A 1 -18.265 0.326 3.785 1.00 0.00 C ATOM 8 NE ARG A 1 -17.903 0.042 5.192 1.00 0.00 N ATOM 9 CZ ARG A 1 -17.087 -0.963 5.576 1.00 0.00 C ATOM 10 NH1 ARG A 1 -16.540 -1.789 4.659 1.00 0.00 N ATOM 11 NH2 ARG A 1 -16.832 -1.125 6.861 1.00 0.00 N ATOM 0 H1 ARG A 1 -15.763 2.755 -0.708 1.00 0.00 H new ATOM 0 H2 ARG A 1 -16.112 1.145 -1.121 1.00 0.00 H new ATOM 0 H3 ARG A 1 -17.359 2.181 -0.617 1.00 0.00 H new ATOM 0 HA ARG A 1 -15.536 2.305 1.370 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -18.081 2.268 1.460 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -18.006 0.527 1.276 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -16.222 0.842 3.326 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -17.254 2.225 3.627 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -19.248 0.795 3.741 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -18.331 -0.605 3.223 1.00 0.00 H new ATOM 0 HE ARG A 1 -18.295 0.643 5.917 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -16.742 -1.656 3.668 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -15.925 -2.546 4.957 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -17.249 -0.496 7.547 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -16.218 -1.879 7.168 1.00 0.00 H new ATOM 27 N TRP A 2 -14.178 0.212 0.399 1.00 0.00 N ATOM 28 CA TRP A 2 -13.353 -0.984 0.375 1.00 0.00 C ATOM 29 C TRP A 2 -11.888 -0.549 0.426 1.00 0.00 C ATOM 30 O TRP A 2 -11.563 0.589 0.091 1.00 0.00 O ATOM 31 CB TRP A 2 -13.678 -1.850 -0.844 1.00 0.00 C ATOM 32 CG TRP A 2 -12.837 -1.525 -2.080 1.00 0.00 C ATOM 33 CD1 TRP A 2 -11.875 -2.269 -2.643 1.00 0.00 C ATOM 34 CD2 TRP A 2 -12.922 -0.332 -2.888 1.00 0.00 C ATOM 35 NE1 TRP A 2 -11.336 -1.647 -3.750 1.00 0.00 N ATOM 36 CE2 TRP A 2 -11.993 -0.431 -3.904 1.00 0.00 C ATOM 37 CE3 TRP A 2 -13.756 0.793 -2.765 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -11.810 0.561 -4.875 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -13.561 1.775 -3.743 1.00 0.00 C ATOM 40 CH2 TRP A 2 -12.630 1.691 -4.772 1.00 0.00 C ATOM 0 H TRP A 2 -13.750 1.034 -0.027 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.559 -1.612 1.241 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.531 -2.898 -0.582 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.732 -1.729 -1.092 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.561 -3.235 -2.276 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.593 -2.012 -4.346 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.489 0.892 -1.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.076 0.460 -5.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.177 2.661 -3.695 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.540 2.494 -5.489 1.00 0.00 H new ATOM 51 N CYS A 3 -11.042 -1.477 0.848 1.00 0.00 N ATOM 52 CA CYS A 3 -9.618 -1.203 0.947 1.00 0.00 C ATOM 53 C CYS A 3 -8.864 -2.303 0.198 1.00 0.00 C ATOM 54 O CYS A 3 -9.332 -3.438 0.118 1.00 0.00 O ATOM 55 CB CYS A 3 -9.164 -1.090 2.403 1.00 0.00 C ATOM 56 SG CYS A 3 -10.284 -0.127 3.484 1.00 0.00 S ATOM 0 H CYS A 3 -11.315 -2.420 1.125 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.398 -0.238 0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.059 -2.094 2.815 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.176 -0.631 2.426 1.00 0.00 H new ATOM 61 N VAL A 4 -7.709 -1.929 -0.332 1.00 0.00 N ATOM 62 CA VAL A 4 -6.885 -2.870 -1.072 1.00 0.00 C ATOM 63 C VAL A 4 -5.415 -2.650 -0.710 1.00 0.00 C ATOM 64 O VAL A 4 -5.021 -1.542 -0.347 1.00 0.00 O ATOM 65 CB VAL A 4 -7.158 -2.738 -2.572 1.00 0.00 C ATOM 66 CG1 VAL A 4 -8.653 -2.862 -2.870 1.00 0.00 C ATOM 67 CG2 VAL A 4 -6.597 -1.423 -3.117 1.00 0.00 C ATOM 0 H VAL A 4 -7.324 -0.987 -0.264 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.137 -3.895 -0.798 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.647 -3.556 -3.079 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.819 -2.765 -3.943 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -9.011 -3.835 -2.534 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.195 -2.075 -2.346 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.804 -1.354 -4.185 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.067 -0.585 -2.601 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.520 -1.392 -2.954 1.00 0.00 H new ATOM 77 N TYR A 5 -4.644 -3.722 -0.820 1.00 0.00 N ATOM 78 CA TYR A 5 -3.226 -3.659 -0.509 1.00 0.00 C ATOM 79 C TYR A 5 -2.392 -3.497 -1.781 1.00 0.00 C ATOM 80 O TYR A 5 -2.688 -4.112 -2.805 1.00 0.00 O ATOM 81 CB TYR A 5 -2.879 -4.996 0.148 1.00 0.00 C ATOM 82 CG TYR A 5 -4.028 -5.613 0.949 1.00 0.00 C ATOM 83 CD1 TYR A 5 -4.902 -4.799 1.639 1.00 0.00 C ATOM 84 CD2 TYR A 5 -4.189 -6.983 0.980 1.00 0.00 C ATOM 85 CE1 TYR A 5 -5.983 -5.379 2.393 1.00 0.00 C ATOM 86 CE2 TYR A 5 -5.270 -7.564 1.734 1.00 0.00 C ATOM 87 CZ TYR A 5 -6.114 -6.733 2.404 1.00 0.00 C ATOM 88 OH TYR A 5 -7.134 -7.281 3.116 1.00 0.00 O ATOM 0 H TYR A 5 -4.975 -4.639 -1.120 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.012 -2.808 0.137 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.570 -5.700 -0.625 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.024 -4.853 0.809 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.776 -3.727 1.614 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.505 -7.620 0.439 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.674 -4.753 2.938 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.408 -8.635 1.767 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.104 -8.257 3.032 1.00 0.00 H new ATOM 98 N ALA A 6 -1.366 -2.666 -1.676 1.00 0.00 N ATOM 99 CA ALA A 6 -0.486 -2.416 -2.805 1.00 0.00 C ATOM 100 C ALA A 6 0.917 -2.089 -2.291 1.00 0.00 C ATOM 101 O ALA A 6 1.083 -1.693 -1.139 1.00 0.00 O ATOM 102 CB ALA A 6 -1.068 -1.293 -3.666 1.00 0.00 C ATOM 0 H ALA A 6 -1.124 -2.157 -0.826 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.407 -3.303 -3.434 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.408 -1.105 -4.513 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.052 -1.587 -4.031 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.159 -0.386 -3.068 1.00 0.00 H new ATOM 108 N TYR A 7 1.891 -2.267 -3.171 1.00 0.00 N ATOM 109 CA TYR A 7 3.275 -1.996 -2.821 1.00 0.00 C ATOM 110 C TYR A 7 3.742 -0.667 -3.418 1.00 0.00 C ATOM 111 O TYR A 7 3.284 -0.268 -4.488 1.00 0.00 O ATOM 112 CB TYR A 7 4.096 -3.133 -3.433 1.00 0.00 C ATOM 113 CG TYR A 7 3.463 -4.516 -3.269 1.00 0.00 C ATOM 114 CD1 TYR A 7 3.148 -4.985 -2.010 1.00 0.00 C ATOM 115 CD2 TYR A 7 3.206 -5.294 -4.380 1.00 0.00 C ATOM 116 CE1 TYR A 7 2.552 -6.287 -1.855 1.00 0.00 C ATOM 117 CE2 TYR A 7 2.610 -6.595 -4.225 1.00 0.00 C ATOM 118 CZ TYR A 7 2.313 -7.028 -2.971 1.00 0.00 C ATOM 119 OH TYR A 7 1.750 -8.257 -2.825 1.00 0.00 O ATOM 0 H TYR A 7 1.749 -2.596 -4.126 1.00 0.00 H new ATOM 0 HA TYR A 7 3.391 -1.932 -1.739 1.00 0.00 H new ATOM 0 HB2 TYR A 7 4.238 -2.934 -4.495 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.085 -3.141 -2.975 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.348 -4.376 -1.141 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.452 -4.927 -5.365 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.301 -6.666 -0.876 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.403 -7.214 -5.086 1.00 0.00 H new ATOM 0 HH TYR A 7 1.636 -8.671 -3.706 1.00 0.00 H new ATOM 129 N VAL A 8 4.647 -0.018 -2.700 1.00 0.00 N ATOM 130 CA VAL A 8 5.180 1.258 -3.146 1.00 0.00 C ATOM 131 C VAL A 8 6.686 1.298 -2.878 1.00 0.00 C ATOM 132 O VAL A 8 7.194 0.538 -2.055 1.00 0.00 O ATOM 133 CB VAL A 8 4.423 2.406 -2.474 1.00 0.00 C ATOM 134 CG1 VAL A 8 4.365 2.210 -0.957 1.00 0.00 C ATOM 135 CG2 VAL A 8 5.047 3.757 -2.829 1.00 0.00 C ATOM 0 H VAL A 8 5.024 -0.352 -1.813 1.00 0.00 H new ATOM 0 HA VAL A 8 5.037 1.377 -4.220 1.00 0.00 H new ATOM 0 HB VAL A 8 3.401 2.400 -2.852 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.822 3.039 -0.504 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.854 1.274 -0.730 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.378 2.177 -0.555 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.490 4.555 -2.339 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.084 3.779 -2.493 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.013 3.901 -3.909 1.00 0.00 H new ATOM 145 N ARG A 9 7.358 2.192 -3.588 1.00 0.00 N ATOM 146 CA ARG A 9 8.796 2.341 -3.438 1.00 0.00 C ATOM 147 C ARG A 9 9.112 3.411 -2.391 1.00 0.00 C ATOM 148 O ARG A 9 8.936 4.602 -2.644 1.00 0.00 O ATOM 149 CB ARG A 9 9.452 2.725 -4.765 1.00 0.00 C ATOM 150 CG ARG A 9 10.739 3.519 -4.531 1.00 0.00 C ATOM 151 CD ARG A 9 11.715 3.337 -5.694 1.00 0.00 C ATOM 152 NE ARG A 9 11.456 4.354 -6.737 1.00 0.00 N ATOM 153 CZ ARG A 9 12.283 4.601 -7.776 1.00 0.00 C ATOM 154 NH1 ARG A 9 13.430 3.904 -7.919 1.00 0.00 N ATOM 155 NH2 ARG A 9 11.952 5.534 -8.649 1.00 0.00 N ATOM 0 H ARG A 9 6.933 2.821 -4.269 1.00 0.00 H new ATOM 0 HA ARG A 9 9.197 1.381 -3.113 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.675 1.825 -5.338 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.758 3.318 -5.360 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.502 4.576 -4.413 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.208 3.192 -3.603 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.741 3.425 -5.336 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.609 2.337 -6.115 1.00 0.00 H new ATOM 0 HE ARG A 9 10.599 4.903 -6.667 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.678 3.185 -7.240 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.049 4.097 -8.706 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.083 6.056 -8.533 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.565 5.733 -9.439 1.00 0.00 H new ATOM 169 N ILE A 10 9.573 2.949 -1.238 1.00 0.00 N ATOM 170 CA ILE A 10 9.915 3.852 -0.153 1.00 0.00 C ATOM 171 C ILE A 10 11.314 3.513 0.365 1.00 0.00 C ATOM 172 O ILE A 10 11.604 2.358 0.672 1.00 0.00 O ATOM 173 CB ILE A 10 8.835 3.821 0.930 1.00 0.00 C ATOM 174 CG1 ILE A 10 7.538 4.460 0.430 1.00 0.00 C ATOM 175 CG2 ILE A 10 9.334 4.473 2.221 1.00 0.00 C ATOM 176 CD1 ILE A 10 7.266 5.783 1.147 1.00 0.00 C ATOM 0 H ILE A 10 9.718 1.961 -1.032 1.00 0.00 H new ATOM 0 HA ILE A 10 9.947 4.881 -0.510 1.00 0.00 H new ATOM 0 HB ILE A 10 8.613 2.779 1.160 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.604 4.632 -0.644 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.705 3.776 0.593 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.547 4.438 2.974 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.209 3.935 2.585 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.602 5.511 2.024 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.338 6.216 0.773 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.177 5.604 2.219 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.089 6.473 0.962 1.00 0.00 H new ATOM 188 N ARG A 11 12.146 4.542 0.445 1.00 0.00 N ATOM 189 CA ARG A 11 13.508 4.368 0.920 1.00 0.00 C ATOM 190 C ARG A 11 14.282 3.437 -0.016 1.00 0.00 C ATOM 191 O ARG A 11 15.112 2.649 0.434 1.00 0.00 O ATOM 192 CB ARG A 11 13.528 3.787 2.336 1.00 0.00 C ATOM 193 CG ARG A 11 13.513 4.901 3.385 1.00 0.00 C ATOM 194 CD ARG A 11 13.863 4.353 4.770 1.00 0.00 C ATOM 195 NE ARG A 11 12.672 4.398 5.648 1.00 0.00 N ATOM 196 CZ ARG A 11 12.503 3.614 6.734 1.00 0.00 C ATOM 197 NH1 ARG A 11 13.448 2.717 7.085 1.00 0.00 N ATOM 198 NH2 ARG A 11 11.399 3.738 7.446 1.00 0.00 N ATOM 0 H ARG A 11 11.903 5.499 0.189 1.00 0.00 H new ATOM 0 HA ARG A 11 13.981 5.350 0.935 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.665 3.137 2.478 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.417 3.170 2.468 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.225 5.678 3.106 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.528 5.367 3.412 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.223 3.328 4.684 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.671 4.939 5.209 1.00 0.00 H new ATOM 0 HE ARG A 11 11.933 5.063 5.418 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.298 2.627 6.528 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.312 2.129 7.907 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.690 4.418 7.173 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.255 3.154 8.270 1.00 0.00 H new ATOM 212 N GLY A 12 13.981 3.559 -1.301 1.00 0.00 N ATOM 213 CA GLY A 12 14.638 2.739 -2.304 1.00 0.00 C ATOM 214 C GLY A 12 14.308 1.258 -2.103 1.00 0.00 C ATOM 215 O GLY A 12 14.982 0.388 -2.653 1.00 0.00 O ATOM 0 H GLY A 12 13.291 4.213 -1.670 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.324 3.054 -3.299 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.717 2.886 -2.249 1.00 0.00 H new ATOM 218 N VAL A 13 13.272 1.017 -1.314 1.00 0.00 N ATOM 219 CA VAL A 13 12.845 -0.343 -1.034 1.00 0.00 C ATOM 220 C VAL A 13 11.360 -0.486 -1.373 1.00 0.00 C ATOM 221 O VAL A 13 10.645 0.509 -1.481 1.00 0.00 O ATOM 222 CB VAL A 13 13.164 -0.703 0.419 1.00 0.00 C ATOM 223 CG1 VAL A 13 13.251 -2.220 0.601 1.00 0.00 C ATOM 224 CG2 VAL A 13 14.452 -0.020 0.883 1.00 0.00 C ATOM 0 H VAL A 13 12.715 1.741 -0.859 1.00 0.00 H new ATOM 0 HA VAL A 13 13.391 -1.051 -1.658 1.00 0.00 H new ATOM 0 HB VAL A 13 12.348 -0.337 1.042 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.479 -2.449 1.642 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.298 -2.674 0.329 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.038 -2.619 -0.039 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.656 -0.292 1.919 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.282 -0.342 0.253 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.338 1.061 0.808 1.00 0.00 H new ATOM 234 N LEU A 14 10.939 -1.733 -1.530 1.00 0.00 N ATOM 235 CA LEU A 14 9.552 -2.020 -1.854 1.00 0.00 C ATOM 236 C LEU A 14 8.816 -2.455 -0.586 1.00 0.00 C ATOM 237 O LEU A 14 9.114 -3.506 -0.020 1.00 0.00 O ATOM 238 CB LEU A 14 9.467 -3.037 -2.994 1.00 0.00 C ATOM 239 CG LEU A 14 8.211 -2.967 -3.863 1.00 0.00 C ATOM 240 CD1 LEU A 14 7.288 -1.837 -3.403 1.00 0.00 C ATOM 241 CD2 LEU A 14 8.575 -2.843 -5.344 1.00 0.00 C ATOM 0 H LEU A 14 11.535 -2.556 -1.439 1.00 0.00 H new ATOM 0 HA LEU A 14 9.053 -1.123 -2.221 1.00 0.00 H new ATOM 0 HB2 LEU A 14 10.337 -2.906 -3.637 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.534 -4.038 -2.567 1.00 0.00 H new ATOM 0 HG LEU A 14 7.661 -3.900 -3.744 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.402 -1.809 -4.038 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.988 -2.010 -2.369 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.815 -0.885 -3.474 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.664 -2.795 -5.940 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.159 -1.936 -5.500 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.162 -3.709 -5.648 1.00 0.00 H new ATOM 253 N VAL A 15 7.868 -1.624 -0.176 1.00 0.00 N ATOM 254 CA VAL A 15 7.087 -1.910 1.016 1.00 0.00 C ATOM 255 C VAL A 15 5.607 -2.009 0.639 1.00 0.00 C ATOM 256 O VAL A 15 5.150 -1.329 -0.279 1.00 0.00 O ATOM 257 CB VAL A 15 7.361 -0.853 2.087 1.00 0.00 C ATOM 258 CG1 VAL A 15 7.122 -1.418 3.489 1.00 0.00 C ATOM 259 CG2 VAL A 15 8.780 -0.295 1.956 1.00 0.00 C ATOM 0 H VAL A 15 7.623 -0.753 -0.648 1.00 0.00 H new ATOM 0 HA VAL A 15 7.379 -2.869 1.443 1.00 0.00 H new ATOM 0 HB VAL A 15 6.662 -0.031 1.933 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.324 -0.646 4.232 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.086 -1.745 3.578 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.786 -2.266 3.658 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.949 0.454 2.729 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.501 -1.104 2.071 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.902 0.163 0.974 1.00 0.00 H new ATOM 269 N ARG A 16 4.900 -2.861 1.365 1.00 0.00 N ATOM 270 CA ARG A 16 3.482 -3.058 1.119 1.00 0.00 C ATOM 271 C ARG A 16 2.653 -2.163 2.043 1.00 0.00 C ATOM 272 O ARG A 16 3.068 -1.867 3.162 1.00 0.00 O ATOM 273 CB ARG A 16 3.081 -4.518 1.340 1.00 0.00 C ATOM 274 CG ARG A 16 4.250 -5.458 1.039 1.00 0.00 C ATOM 275 CD ARG A 16 3.784 -6.915 0.998 1.00 0.00 C ATOM 276 NE ARG A 16 4.500 -7.704 2.026 1.00 0.00 N ATOM 277 CZ ARG A 16 5.686 -8.316 1.820 1.00 0.00 C ATOM 278 NH1 ARG A 16 6.300 -8.235 0.621 1.00 0.00 N ATOM 279 NH2 ARG A 16 6.235 -8.995 2.810 1.00 0.00 N ATOM 0 H ARG A 16 5.283 -3.424 2.125 1.00 0.00 H new ATOM 0 HA ARG A 16 3.287 -2.793 0.080 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.754 -4.657 2.370 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.235 -4.768 0.700 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.701 -5.189 0.084 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.022 -5.340 1.800 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.709 -6.967 1.171 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.968 -7.337 0.010 1.00 0.00 H new ATOM 0 HE ARG A 16 4.071 -7.791 2.947 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.868 -7.708 -0.138 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.196 -8.700 0.474 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.764 -9.051 3.713 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.130 -9.464 2.672 1.00 0.00 H new ATOM 293 N TYR A 17 1.496 -1.758 1.540 1.00 0.00 N ATOM 294 CA TYR A 17 0.605 -0.903 2.307 1.00 0.00 C ATOM 295 C TYR A 17 -0.856 -1.154 1.928 1.00 0.00 C ATOM 296 O TYR A 17 -1.137 -1.792 0.915 1.00 0.00 O ATOM 297 CB TYR A 17 0.977 0.534 1.936 1.00 0.00 C ATOM 298 CG TYR A 17 0.676 0.899 0.481 1.00 0.00 C ATOM 299 CD1 TYR A 17 -0.555 1.423 0.142 1.00 0.00 C ATOM 300 CD2 TYR A 17 1.635 0.703 -0.492 1.00 0.00 C ATOM 301 CE1 TYR A 17 -0.838 1.767 -1.228 1.00 0.00 C ATOM 302 CE2 TYR A 17 1.351 1.046 -1.862 1.00 0.00 C ATOM 303 CZ TYR A 17 0.129 1.561 -2.162 1.00 0.00 C ATOM 304 OH TYR A 17 -0.139 1.886 -3.455 1.00 0.00 O ATOM 0 H TYR A 17 1.155 -2.006 0.611 1.00 0.00 H new ATOM 0 HA TYR A 17 0.709 -1.099 3.374 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.438 1.219 2.591 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.040 0.684 2.125 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.306 1.575 0.903 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.598 0.293 -0.226 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.796 2.179 -1.507 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.092 0.897 -2.633 1.00 0.00 H new ATOM 0 HH TYR A 17 0.643 1.686 -4.011 1.00 0.00 H new ATOM 314 N ARG A 18 -1.747 -0.637 2.761 1.00 0.00 N ATOM 315 CA ARG A 18 -3.172 -0.796 2.526 1.00 0.00 C ATOM 316 C ARG A 18 -3.865 0.568 2.523 1.00 0.00 C ATOM 317 O ARG A 18 -3.649 1.380 3.421 1.00 0.00 O ATOM 318 CB ARG A 18 -3.811 -1.683 3.597 1.00 0.00 C ATOM 319 CG ARG A 18 -3.032 -2.989 3.764 1.00 0.00 C ATOM 320 CD ARG A 18 -2.752 -3.275 5.240 1.00 0.00 C ATOM 321 NE ARG A 18 -4.026 -3.434 5.976 1.00 0.00 N ATOM 322 CZ ARG A 18 -4.116 -3.887 7.245 1.00 0.00 C ATOM 323 NH1 ARG A 18 -3.005 -4.230 7.930 1.00 0.00 N ATOM 324 NH2 ARG A 18 -5.307 -3.988 7.805 1.00 0.00 N ATOM 0 H ARG A 18 -1.510 -0.107 3.600 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.297 -1.273 1.554 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.840 -1.149 4.547 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.843 -1.903 3.324 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.600 -3.813 3.331 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.091 -2.928 3.217 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.152 -4.180 5.336 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.172 -2.460 5.673 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.890 -3.186 5.495 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.089 -4.148 7.490 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.082 -4.571 8.888 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.141 -3.726 7.280 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.393 -4.328 8.763 1.00 0.00 H new ATOM 338 N ARG A 19 -4.684 0.777 1.502 1.00 0.00 N ATOM 339 CA ARG A 19 -5.410 2.029 1.370 1.00 0.00 C ATOM 340 C ARG A 19 -6.908 1.760 1.219 1.00 0.00 C ATOM 341 O ARG A 19 -7.311 0.652 0.867 1.00 0.00 O ATOM 342 CB ARG A 19 -4.918 2.826 0.160 1.00 0.00 C ATOM 343 CG ARG A 19 -3.553 3.460 0.440 1.00 0.00 C ATOM 344 CD ARG A 19 -3.398 4.782 -0.314 1.00 0.00 C ATOM 345 NE ARG A 19 -4.346 5.784 0.222 1.00 0.00 N ATOM 346 CZ ARG A 19 -4.168 7.119 0.131 1.00 0.00 C ATOM 347 NH1 ARG A 19 -3.073 7.625 -0.477 1.00 0.00 N ATOM 348 NH2 ARG A 19 -5.080 7.923 0.645 1.00 0.00 N ATOM 0 H ARG A 19 -4.861 0.101 0.759 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.231 2.613 2.273 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.847 2.170 -0.708 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.641 3.604 -0.086 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.441 3.632 1.510 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.761 2.773 0.143 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.376 5.148 -0.217 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.582 4.628 -1.377 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.187 5.445 0.690 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.373 6.997 -0.872 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.946 8.635 -0.541 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.904 7.533 1.102 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.961 8.934 0.585 1.00 0.00 H new ATOM 362 N CYS A 20 -7.693 2.792 1.492 1.00 0.00 N ATOM 363 CA CYS A 20 -9.138 2.680 1.391 1.00 0.00 C ATOM 364 C CYS A 20 -9.629 3.711 0.373 1.00 0.00 C ATOM 365 O CYS A 20 -8.959 4.712 0.124 1.00 0.00 O ATOM 366 CB CYS A 20 -9.816 2.855 2.752 1.00 0.00 C ATOM 367 SG CYS A 20 -9.388 1.578 3.991 1.00 0.00 S ATOM 0 H CYS A 20 -7.356 3.710 1.783 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.405 1.679 1.052 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.550 3.833 3.152 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.896 2.853 2.607 1.00 0.00 H new ATOM 372 N TRP A 21 -10.796 3.432 -0.189 1.00 0.00 N ATOM 373 CA TRP A 21 -11.385 4.322 -1.175 1.00 0.00 C ATOM 374 C TRP A 21 -11.785 5.616 -0.463 1.00 0.00 C ATOM 375 O TRP A 21 -11.621 5.749 0.747 1.00 0.00 O ATOM 376 CB TRP A 21 -12.555 3.648 -1.893 1.00 0.00 C ATOM 377 CG TRP A 21 -13.927 4.001 -1.315 1.00 0.00 C ATOM 378 CD1 TRP A 21 -15.054 4.290 -1.981 1.00 0.00 C ATOM 379 CD2 TRP A 21 -14.273 4.092 0.083 1.00 0.00 C ATOM 380 NE1 TRP A 21 -16.097 4.559 -1.118 1.00 0.00 N ATOM 381 CE2 TRP A 21 -15.607 4.434 0.177 1.00 0.00 C ATOM 382 CE3 TRP A 21 -13.486 3.890 1.231 1.00 0.00 C ATOM 383 CZ2 TRP A 21 -16.270 4.606 1.399 1.00 0.00 C ATOM 384 CZ3 TRP A 21 -14.163 4.066 2.443 1.00 0.00 C ATOM 385 CH2 TRP A 21 -15.505 4.411 2.555 1.00 0.00 C ATOM 386 OXT TRP A 21 -12.279 6.546 -1.095 1.00 0.00 O ATOM 0 H TRP A 21 -11.350 2.601 0.020 1.00 0.00 H new ATOM 0 HA TRP A 21 -10.665 4.563 -1.957 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -12.532 3.929 -2.946 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -12.421 2.567 -1.849 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -15.136 4.310 -3.058 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -17.051 4.804 -1.382 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -12.441 3.620 1.181 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -17.315 4.875 1.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -13.603 3.924 3.356 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -15.955 4.528 3.530 1.00 0.00 H new TER 397 TRP A 21