USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 177 hydrogens (6 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 NoAdj-H: A 1 SIN HO4 : A 1 SIN O4 : A 1 SIN C4 :(short bond) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 GLN :FLIP amide:sc= -1.79 F(o=-4.9,f=-1.8) USER MOD Single : A 8 ASN : amide:sc= -5.44! C(o=-5.4!,f=-6.1!) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 1 12.283 10.600 -0.992 1.00 0.00 C HETATM 2 O1 SIN A 1 13.208 9.849 -0.747 1.00 0.00 O HETATM 3 C2 SIN A 1 11.807 10.762 -2.451 1.00 0.00 C HETATM 4 C3 SIN A 1 10.274 10.892 -2.574 1.00 0.00 C HETATM 5 C4 SIN A 1 9.585 9.620 -2.054 1.00 0.00 C HETATM 6 O3 SIN A 1 9.447 9.533 -0.846 1.00 0.00 O HETATM 7 O4 SIN A 1 9.235 8.807 -2.892 1.00 0.00 O HETATM 0 H32 SIN A 1 9.929 11.757 -2.008 1.00 0.00 H new HETATM 0 H31 SIN A 1 9.999 11.062 -3.615 1.00 0.00 H new HETATM 0 H22 SIN A 1 12.277 11.645 -2.885 1.00 0.00 H new HETATM 0 H21 SIN A 1 12.141 9.904 -3.034 1.00 0.00 H new ATOM 12 N THR A 2 11.654 11.291 -0.070 1.00 0.00 N ATOM 13 CA THR A 2 12.055 11.195 1.372 1.00 0.00 C ATOM 14 C THR A 2 11.297 10.096 2.137 1.00 0.00 C ATOM 15 O THR A 2 11.872 9.433 2.978 1.00 0.00 O ATOM 16 CB THR A 2 11.827 12.614 2.011 1.00 0.00 C ATOM 17 OG1 THR A 2 13.035 12.885 2.707 1.00 0.00 O ATOM 18 CG2 THR A 2 10.750 12.684 3.123 1.00 0.00 C ATOM 0 HA THR A 2 13.103 10.903 1.439 1.00 0.00 H new ATOM 0 HB THR A 2 11.525 13.284 1.206 1.00 0.00 H new ATOM 0 HG1 THR A 2 12.975 13.763 3.137 1.00 0.00 H new ATOM 0 HG21 THR A 2 10.675 13.707 3.493 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.787 12.373 2.717 1.00 0.00 H new ATOM 0 HG23 THR A 2 11.029 12.021 3.942 1.00 0.00 H new ATOM 26 N ARG A 3 10.035 9.938 1.824 1.00 0.00 N ATOM 27 CA ARG A 3 9.191 8.898 2.502 1.00 0.00 C ATOM 28 C ARG A 3 9.813 7.498 2.403 1.00 0.00 C ATOM 29 O ARG A 3 9.727 6.724 3.336 1.00 0.00 O ATOM 30 CB ARG A 3 7.782 8.857 1.863 1.00 0.00 C ATOM 31 CG ARG A 3 7.029 10.192 2.097 1.00 0.00 C ATOM 32 CD ARG A 3 6.918 10.994 0.782 1.00 0.00 C ATOM 33 NE ARG A 3 8.133 11.854 0.663 1.00 0.00 N ATOM 34 CZ ARG A 3 8.269 12.718 -0.309 1.00 0.00 C ATOM 35 NH1 ARG A 3 7.351 12.866 -1.226 1.00 0.00 N ATOM 36 NH2 ARG A 3 9.351 13.443 -0.357 1.00 0.00 N ATOM 0 H ARG A 3 9.545 10.490 1.120 1.00 0.00 H new ATOM 0 HA ARG A 3 9.126 9.176 3.554 1.00 0.00 H new ATOM 0 HB2 ARG A 3 7.869 8.667 0.793 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.209 8.033 2.288 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.033 9.989 2.490 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.553 10.784 2.847 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.843 10.319 -0.071 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.016 11.606 0.784 1.00 0.00 H new ATOM 0 HE ARG A 3 8.875 11.765 1.357 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.503 12.300 -1.195 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.482 13.547 -1.974 1.00 0.00 H new ATOM 0 HH21 ARG A 3 10.072 13.331 0.355 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.477 14.123 -1.107 1.00 0.00 H new ATOM 50 N GLN A 4 10.418 7.225 1.273 1.00 0.00 N ATOM 51 CA GLN A 4 11.066 5.893 1.048 1.00 0.00 C ATOM 52 C GLN A 4 12.553 6.049 0.680 1.00 0.00 C ATOM 53 O GLN A 4 13.110 5.234 -0.031 1.00 0.00 O ATOM 54 CB GLN A 4 10.283 5.152 -0.087 1.00 0.00 C ATOM 55 CG GLN A 4 9.952 6.071 -1.287 1.00 0.00 C ATOM 56 CD GLN A 4 11.243 6.531 -1.974 1.00 0.00 C ATOM 57 OE1 GLN A 4 11.774 7.667 -1.620 1.00 0.00 O flip ATOM 58 NE2 GLN A 4 11.779 5.862 -2.835 1.00 0.00 N flip ATOM 0 H GLN A 4 10.492 7.873 0.489 1.00 0.00 H new ATOM 0 HA GLN A 4 11.029 5.309 1.968 1.00 0.00 H new ATOM 0 HB2 GLN A 4 10.874 4.305 -0.436 1.00 0.00 H new ATOM 0 HB3 GLN A 4 9.357 4.748 0.321 1.00 0.00 H new ATOM 0 HG2 GLN A 4 9.322 5.538 -2.000 1.00 0.00 H new ATOM 0 HG3 GLN A 4 9.385 6.937 -0.946 1.00 0.00 H new ATOM 0 HE21 GLN A 4 11.370 4.972 -3.118 1.00 0.00 H new ATOM 0 HE22 GLN A 4 12.638 6.191 -3.275 1.00 0.00 H new ATOM 67 N ALA A 5 13.157 7.098 1.182 1.00 0.00 N ATOM 68 CA ALA A 5 14.603 7.349 0.890 1.00 0.00 C ATOM 69 C ALA A 5 15.457 6.249 1.529 1.00 0.00 C ATOM 70 O ALA A 5 16.191 5.551 0.857 1.00 0.00 O ATOM 71 CB ALA A 5 15.004 8.728 1.458 1.00 0.00 C ATOM 0 H ALA A 5 12.711 7.792 1.782 1.00 0.00 H new ATOM 0 HA ALA A 5 14.767 7.341 -0.188 1.00 0.00 H new ATOM 0 HB1 ALA A 5 16.057 8.916 1.248 1.00 0.00 H new ATOM 0 HB2 ALA A 5 14.397 9.504 0.992 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.842 8.739 2.536 1.00 0.00 H new ATOM 77 N ARG A 6 15.319 6.139 2.824 1.00 0.00 N ATOM 78 CA ARG A 6 16.081 5.111 3.599 1.00 0.00 C ATOM 79 C ARG A 6 15.603 3.695 3.232 1.00 0.00 C ATOM 80 O ARG A 6 16.259 2.721 3.545 1.00 0.00 O ATOM 81 CB ARG A 6 15.875 5.377 5.113 1.00 0.00 C ATOM 82 CG ARG A 6 14.363 5.411 5.493 1.00 0.00 C ATOM 83 CD ARG A 6 13.783 6.846 5.359 1.00 0.00 C ATOM 84 NE ARG A 6 13.258 7.283 6.692 1.00 0.00 N ATOM 85 CZ ARG A 6 14.043 7.801 7.605 1.00 0.00 C ATOM 86 NH1 ARG A 6 15.323 7.963 7.398 1.00 0.00 N ATOM 87 NH2 ARG A 6 13.531 8.162 8.748 1.00 0.00 N ATOM 0 H ARG A 6 14.702 6.725 3.387 1.00 0.00 H new ATOM 0 HA ARG A 6 17.141 5.179 3.355 1.00 0.00 H new ATOM 0 HB2 ARG A 6 16.378 4.601 5.690 1.00 0.00 H new ATOM 0 HB3 ARG A 6 16.339 6.326 5.382 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.808 4.730 4.848 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.234 5.058 6.516 1.00 0.00 H new ATOM 0 HD2 ARG A 6 14.555 7.534 5.014 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.986 6.863 4.616 1.00 0.00 H new ATOM 0 HE ARG A 6 12.264 7.175 6.894 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.735 7.684 6.508 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.910 8.369 8.127 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.533 8.040 8.921 1.00 0.00 H new ATOM 0 HH22 ARG A 6 14.128 8.567 9.469 1.00 0.00 H new ATOM 101 N ARG A 7 14.469 3.637 2.575 1.00 0.00 N ATOM 102 CA ARG A 7 13.877 2.337 2.153 1.00 0.00 C ATOM 103 C ARG A 7 14.545 1.898 0.851 1.00 0.00 C ATOM 104 O ARG A 7 14.819 0.726 0.672 1.00 0.00 O ATOM 105 CB ARG A 7 12.351 2.541 1.971 1.00 0.00 C ATOM 106 CG ARG A 7 11.696 1.354 1.214 1.00 0.00 C ATOM 107 CD ARG A 7 11.570 1.695 -0.294 1.00 0.00 C ATOM 108 NE ARG A 7 11.831 0.460 -1.095 1.00 0.00 N ATOM 109 CZ ARG A 7 10.920 -0.474 -1.226 1.00 0.00 C ATOM 110 NH1 ARG A 7 9.747 -0.367 -0.660 1.00 0.00 N ATOM 111 NH2 ARG A 7 11.190 -1.532 -1.937 1.00 0.00 N ATOM 0 H ARG A 7 13.921 4.456 2.310 1.00 0.00 H new ATOM 0 HA ARG A 7 14.039 1.558 2.898 1.00 0.00 H new ATOM 0 HB2 ARG A 7 11.880 2.653 2.948 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.171 3.466 1.422 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.296 0.453 1.343 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.711 1.144 1.632 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.574 2.081 -0.511 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.280 2.476 -0.564 1.00 0.00 H new ATOM 0 HE ARG A 7 12.737 0.341 -1.549 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.523 0.457 -0.102 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.055 -1.107 -0.777 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.102 -1.627 -2.384 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.490 -2.265 -2.046 1.00 0.00 H new ATOM 125 N ASN A 8 14.787 2.850 -0.018 1.00 0.00 N ATOM 126 CA ASN A 8 15.436 2.494 -1.312 1.00 0.00 C ATOM 127 C ASN A 8 16.932 2.253 -1.071 1.00 0.00 C ATOM 128 O ASN A 8 17.550 1.462 -1.757 1.00 0.00 O ATOM 129 CB ASN A 8 15.198 3.653 -2.334 1.00 0.00 C ATOM 130 CG ASN A 8 16.118 4.865 -2.132 1.00 0.00 C ATOM 131 OD1 ASN A 8 15.675 5.940 -1.785 1.00 0.00 O ATOM 132 ND2 ASN A 8 17.400 4.740 -2.340 1.00 0.00 N ATOM 0 H ASN A 8 14.567 3.838 0.111 1.00 0.00 H new ATOM 0 HA ASN A 8 15.006 1.581 -1.724 1.00 0.00 H new ATOM 0 HB2 ASN A 8 15.339 3.267 -3.344 1.00 0.00 H new ATOM 0 HB3 ASN A 8 14.161 3.981 -2.260 1.00 0.00 H new ATOM 0 HD21 ASN A 8 18.018 5.541 -2.211 1.00 0.00 H new ATOM 0 HD22 ASN A 8 17.784 3.841 -2.632 1.00 0.00 H new ATOM 139 N ARG A 9 17.453 2.954 -0.092 1.00 0.00 N ATOM 140 CA ARG A 9 18.896 2.833 0.274 1.00 0.00 C ATOM 141 C ARG A 9 19.115 1.459 0.906 1.00 0.00 C ATOM 142 O ARG A 9 20.019 0.738 0.532 1.00 0.00 O ATOM 143 CB ARG A 9 19.262 3.952 1.283 1.00 0.00 C ATOM 144 CG ARG A 9 20.432 4.816 0.749 1.00 0.00 C ATOM 145 CD ARG A 9 20.000 5.649 -0.479 1.00 0.00 C ATOM 146 NE ARG A 9 18.822 6.493 -0.106 1.00 0.00 N ATOM 147 CZ ARG A 9 18.335 7.387 -0.931 1.00 0.00 C ATOM 148 NH1 ARG A 9 18.854 7.581 -2.114 1.00 0.00 N ATOM 149 NH2 ARG A 9 17.308 8.097 -0.558 1.00 0.00 N ATOM 0 H ARG A 9 16.927 3.617 0.478 1.00 0.00 H new ATOM 0 HA ARG A 9 19.528 2.937 -0.608 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.392 4.583 1.464 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.539 3.509 2.239 1.00 0.00 H new ATOM 0 HG2 ARG A 9 20.784 5.482 1.537 1.00 0.00 H new ATOM 0 HG3 ARG A 9 21.268 4.172 0.478 1.00 0.00 H new ATOM 0 HD2 ARG A 9 20.823 6.279 -0.815 1.00 0.00 H new ATOM 0 HD3 ARG A 9 19.744 4.991 -1.309 1.00 0.00 H new ATOM 0 HE ARG A 9 18.389 6.370 0.809 1.00 0.00 H new ATOM 0 HH11 ARG A 9 19.658 7.030 -2.415 1.00 0.00 H new ATOM 0 HH12 ARG A 9 18.455 8.284 -2.737 1.00 0.00 H new ATOM 0 HH21 ARG A 9 16.896 7.953 0.364 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.916 8.797 -1.188 1.00 0.00 H new ATOM 163 N ALA A 10 18.262 1.145 1.849 1.00 0.00 N ATOM 164 CA ALA A 10 18.351 -0.167 2.556 1.00 0.00 C ATOM 165 C ALA A 10 18.213 -1.302 1.547 1.00 0.00 C ATOM 166 O ALA A 10 18.917 -2.290 1.626 1.00 0.00 O ATOM 167 CB ALA A 10 17.232 -0.252 3.600 1.00 0.00 C ATOM 0 H ALA A 10 17.501 1.748 2.161 1.00 0.00 H new ATOM 0 HA ALA A 10 19.317 -0.254 3.054 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.291 -1.208 4.120 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.343 0.560 4.319 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.265 -0.168 3.104 1.00 0.00 H new ATOM 173 N ARG A 11 17.305 -1.109 0.626 1.00 0.00 N ATOM 174 CA ARG A 11 17.062 -2.132 -0.429 1.00 0.00 C ATOM 175 C ARG A 11 18.296 -2.204 -1.339 1.00 0.00 C ATOM 176 O ARG A 11 18.565 -3.237 -1.916 1.00 0.00 O ATOM 177 CB ARG A 11 15.801 -1.709 -1.218 1.00 0.00 C ATOM 178 CG ARG A 11 15.686 -2.493 -2.548 1.00 0.00 C ATOM 179 CD ARG A 11 14.278 -2.333 -3.148 1.00 0.00 C ATOM 180 NE ARG A 11 13.911 -0.881 -3.186 1.00 0.00 N ATOM 181 CZ ARG A 11 14.433 -0.055 -4.059 1.00 0.00 C ATOM 182 NH1 ARG A 11 15.306 -0.456 -4.945 1.00 0.00 N ATOM 183 NH2 ARG A 11 14.067 1.195 -4.038 1.00 0.00 N ATOM 0 H ARG A 11 16.717 -0.278 0.561 1.00 0.00 H new ATOM 0 HA ARG A 11 16.898 -3.121 -0.002 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.913 -1.884 -0.611 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.840 -0.640 -1.425 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.432 -2.132 -3.256 1.00 0.00 H new ATOM 0 HG3 ARG A 11 15.896 -3.548 -2.374 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.250 -2.752 -4.154 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.552 -2.887 -2.552 1.00 0.00 H new ATOM 0 HE ARG A 11 13.234 -0.524 -2.512 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.597 -1.433 -4.968 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.697 0.208 -5.613 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.385 1.515 -3.350 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.462 1.853 -4.709 1.00 0.00 H new ATOM 197 N ARG A 12 19.005 -1.105 -1.433 1.00 0.00 N ATOM 198 CA ARG A 12 20.230 -1.056 -2.288 1.00 0.00 C ATOM 199 C ARG A 12 21.342 -1.916 -1.690 1.00 0.00 C ATOM 200 O ARG A 12 21.926 -2.726 -2.384 1.00 0.00 O ATOM 201 CB ARG A 12 20.705 0.414 -2.412 1.00 0.00 C ATOM 202 CG ARG A 12 21.267 0.668 -3.830 1.00 0.00 C ATOM 203 CD ARG A 12 20.115 0.861 -4.850 1.00 0.00 C ATOM 204 NE ARG A 12 20.044 -0.350 -5.732 1.00 0.00 N ATOM 205 CZ ARG A 12 19.075 -1.231 -5.650 1.00 0.00 C ATOM 206 NH1 ARG A 12 18.100 -1.119 -4.788 1.00 0.00 N ATOM 207 NH2 ARG A 12 19.085 -2.257 -6.455 1.00 0.00 N ATOM 0 H ARG A 12 18.785 -0.234 -0.950 1.00 0.00 H new ATOM 0 HA ARG A 12 19.990 -1.450 -3.275 1.00 0.00 H new ATOM 0 HB2 ARG A 12 19.874 1.092 -2.214 1.00 0.00 H new ATOM 0 HB3 ARG A 12 21.471 0.622 -1.665 1.00 0.00 H new ATOM 0 HG2 ARG A 12 21.904 1.553 -3.821 1.00 0.00 H new ATOM 0 HG3 ARG A 12 21.892 -0.171 -4.135 1.00 0.00 H new ATOM 0 HD2 ARG A 12 19.169 1.004 -4.328 1.00 0.00 H new ATOM 0 HD3 ARG A 12 20.287 1.755 -5.449 1.00 0.00 H new ATOM 0 HE ARG A 12 20.779 -0.495 -6.424 1.00 0.00 H new ATOM 0 HH11 ARG A 12 18.074 -0.325 -4.148 1.00 0.00 H new ATOM 0 HH12 ARG A 12 17.365 -1.825 -4.755 1.00 0.00 H new ATOM 0 HH21 ARG A 12 19.838 -2.365 -7.134 1.00 0.00 H new ATOM 0 HH22 ARG A 12 18.340 -2.952 -6.405 1.00 0.00 H new ATOM 221 N TRP A 13 21.601 -1.718 -0.422 1.00 0.00 N ATOM 222 CA TRP A 13 22.677 -2.519 0.243 1.00 0.00 C ATOM 223 C TRP A 13 22.247 -3.983 0.300 1.00 0.00 C ATOM 224 O TRP A 13 23.057 -4.873 0.138 1.00 0.00 O ATOM 225 CB TRP A 13 22.936 -2.078 1.700 1.00 0.00 C ATOM 226 CG TRP A 13 22.556 -0.632 2.019 1.00 0.00 C ATOM 227 CD1 TRP A 13 22.845 0.483 1.283 1.00 0.00 C ATOM 228 CD2 TRP A 13 21.869 -0.254 3.129 1.00 0.00 C ATOM 229 NE1 TRP A 13 22.324 1.466 1.981 1.00 0.00 N ATOM 230 CE2 TRP A 13 21.718 1.131 3.102 1.00 0.00 C ATOM 231 CE3 TRP A 13 21.348 -0.999 4.189 1.00 0.00 C ATOM 232 CZ2 TRP A 13 21.046 1.775 4.139 1.00 0.00 C ATOM 233 CZ3 TRP A 13 20.677 -0.352 5.224 1.00 0.00 C ATOM 234 CH2 TRP A 13 20.526 1.033 5.198 1.00 0.00 C ATOM 0 H TRP A 13 21.121 -1.045 0.176 1.00 0.00 H new ATOM 0 HA TRP A 13 23.584 -2.368 -0.342 1.00 0.00 H new ATOM 0 HB2 TRP A 13 22.381 -2.738 2.367 1.00 0.00 H new ATOM 0 HB3 TRP A 13 23.994 -2.216 1.922 1.00 0.00 H new ATOM 0 HD1 TRP A 13 23.378 0.542 0.345 1.00 0.00 H new ATOM 0 HE1 TRP A 13 22.385 2.436 1.672 1.00 0.00 H new ATOM 0 HE3 TRP A 13 21.465 -2.073 4.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 20.928 2.848 4.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 20.274 -0.924 6.047 1.00 0.00 H new ATOM 0 HH2 TRP A 13 20.004 1.533 6.001 1.00 0.00 H new ATOM 245 N ARG A 14 20.971 -4.168 0.529 1.00 0.00 N ATOM 246 CA ARG A 14 20.395 -5.538 0.617 1.00 0.00 C ATOM 247 C ARG A 14 20.379 -6.205 -0.767 1.00 0.00 C ATOM 248 O ARG A 14 20.472 -7.414 -0.863 1.00 0.00 O ATOM 249 CB ARG A 14 18.975 -5.405 1.199 1.00 0.00 C ATOM 250 CG ARG A 14 18.482 -6.783 1.713 1.00 0.00 C ATOM 251 CD ARG A 14 17.283 -7.317 0.887 1.00 0.00 C ATOM 252 NE ARG A 14 17.495 -7.032 -0.572 1.00 0.00 N ATOM 253 CZ ARG A 14 16.777 -6.152 -1.230 1.00 0.00 C ATOM 254 NH1 ARG A 14 15.825 -5.463 -0.657 1.00 0.00 N ATOM 255 NH2 ARG A 14 17.023 -5.962 -2.496 1.00 0.00 N ATOM 0 H ARG A 14 20.297 -3.414 0.660 1.00 0.00 H new ATOM 0 HA ARG A 14 21.000 -6.174 1.263 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.973 -4.682 2.014 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.294 -5.027 0.436 1.00 0.00 H new ATOM 0 HG2 ARG A 14 19.301 -7.501 1.668 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.191 -6.696 2.760 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.172 -8.390 1.044 1.00 0.00 H new ATOM 0 HD3 ARG A 14 16.359 -6.848 1.227 1.00 0.00 H new ATOM 0 HE ARG A 14 18.225 -7.542 -1.071 1.00 0.00 H new ATOM 0 HH11 ARG A 14 15.620 -5.601 0.333 1.00 0.00 H new ATOM 0 HH12 ARG A 14 15.287 -4.787 -1.200 1.00 0.00 H new ATOM 0 HH21 ARG A 14 17.762 -6.493 -2.957 1.00 0.00 H new ATOM 0 HH22 ARG A 14 16.476 -5.283 -3.025 1.00 0.00 H new ATOM 269 N ALA A 15 20.264 -5.397 -1.795 1.00 0.00 N ATOM 270 CA ALA A 15 20.243 -5.936 -3.193 1.00 0.00 C ATOM 271 C ALA A 15 21.659 -6.443 -3.498 1.00 0.00 C ATOM 272 O ALA A 15 21.846 -7.395 -4.230 1.00 0.00 O ATOM 273 CB ALA A 15 19.852 -4.813 -4.167 1.00 0.00 C ATOM 0 H ALA A 15 20.183 -4.383 -1.725 1.00 0.00 H new ATOM 0 HA ALA A 15 19.518 -6.743 -3.300 1.00 0.00 H new ATOM 0 HB1 ALA A 15 19.836 -5.203 -5.185 1.00 0.00 H new ATOM 0 HB2 ALA A 15 18.863 -4.435 -3.908 1.00 0.00 H new ATOM 0 HB3 ALA A 15 20.579 -4.004 -4.100 1.00 0.00 H new ATOM 279 N ARG A 16 22.607 -5.763 -2.903 1.00 0.00 N ATOM 280 CA ARG A 16 24.056 -6.098 -3.059 1.00 0.00 C ATOM 281 C ARG A 16 24.485 -6.940 -1.838 1.00 0.00 C ATOM 282 O ARG A 16 25.639 -7.303 -1.717 1.00 0.00 O ATOM 283 CB ARG A 16 24.865 -4.780 -3.117 1.00 0.00 C ATOM 284 CG ARG A 16 25.124 -4.364 -4.582 1.00 0.00 C ATOM 285 CD ARG A 16 23.827 -3.851 -5.242 1.00 0.00 C ATOM 286 NE ARG A 16 23.103 -5.021 -5.826 1.00 0.00 N ATOM 287 CZ ARG A 16 22.049 -4.858 -6.583 1.00 0.00 C ATOM 288 NH1 ARG A 16 21.585 -3.669 -6.860 1.00 0.00 N ATOM 289 NH2 ARG A 16 21.452 -5.910 -7.071 1.00 0.00 N ATOM 0 H ARG A 16 22.429 -4.963 -2.296 1.00 0.00 H new ATOM 0 HA ARG A 16 24.236 -6.663 -3.973 1.00 0.00 H new ATOM 0 HB2 ARG A 16 24.320 -3.990 -2.600 1.00 0.00 H new ATOM 0 HB3 ARG A 16 25.814 -4.907 -2.596 1.00 0.00 H new ATOM 0 HG2 ARG A 16 25.887 -3.586 -4.615 1.00 0.00 H new ATOM 0 HG3 ARG A 16 25.512 -5.214 -5.143 1.00 0.00 H new ATOM 0 HD2 ARG A 16 23.201 -3.346 -4.507 1.00 0.00 H new ATOM 0 HD3 ARG A 16 24.059 -3.122 -6.018 1.00 0.00 H new ATOM 0 HE ARG A 16 23.437 -5.965 -5.630 1.00 0.00 H new ATOM 0 HH11 ARG A 16 22.046 -2.841 -6.483 1.00 0.00 H new ATOM 0 HH12 ARG A 16 20.761 -3.568 -7.453 1.00 0.00 H new ATOM 0 HH21 ARG A 16 21.808 -6.842 -6.860 1.00 0.00 H new ATOM 0 HH22 ARG A 16 20.629 -5.800 -7.663 1.00 0.00 H new ATOM 303 N GLN A 17 23.521 -7.212 -0.985 1.00 0.00 N ATOM 304 CA GLN A 17 23.690 -8.009 0.274 1.00 0.00 C ATOM 305 C GLN A 17 24.961 -7.668 1.082 1.00 0.00 C ATOM 306 O GLN A 17 25.444 -8.487 1.840 1.00 0.00 O ATOM 307 CB GLN A 17 23.659 -9.525 -0.107 1.00 0.00 C ATOM 308 CG GLN A 17 24.920 -9.984 -0.885 1.00 0.00 C ATOM 309 CD GLN A 17 25.046 -11.508 -0.777 1.00 0.00 C ATOM 310 OE1 GLN A 17 25.748 -12.028 0.067 1.00 0.00 O ATOM 311 NE2 GLN A 17 24.381 -12.259 -1.612 1.00 0.00 N ATOM 0 H GLN A 17 22.563 -6.890 -1.125 1.00 0.00 H new ATOM 0 HA GLN A 17 22.868 -7.750 0.941 1.00 0.00 H new ATOM 0 HB2 GLN A 17 23.564 -10.120 0.801 1.00 0.00 H new ATOM 0 HB3 GLN A 17 22.774 -9.723 -0.712 1.00 0.00 H new ATOM 0 HG2 GLN A 17 24.847 -9.686 -1.931 1.00 0.00 H new ATOM 0 HG3 GLN A 17 25.809 -9.503 -0.478 1.00 0.00 H new ATOM 0 HE21 GLN A 17 23.789 -11.830 -2.324 1.00 0.00 H new ATOM 0 HE22 GLN A 17 24.453 -13.275 -1.553 1.00 0.00 H new ATOM 320 N ARG A 18 25.433 -6.459 0.875 1.00 0.00 N ATOM 321 CA ARG A 18 26.656 -5.889 1.540 1.00 0.00 C ATOM 322 C ARG A 18 27.525 -6.894 2.326 1.00 0.00 C ATOM 323 O ARG A 18 27.395 -7.070 3.521 1.00 0.00 O ATOM 324 CB ARG A 18 26.193 -4.731 2.480 1.00 0.00 C ATOM 325 CG ARG A 18 24.916 -5.116 3.280 1.00 0.00 C ATOM 326 CD ARG A 18 24.760 -4.212 4.521 1.00 0.00 C ATOM 327 NE ARG A 18 24.909 -2.779 4.110 1.00 0.00 N ATOM 328 CZ ARG A 18 24.436 -1.799 4.837 1.00 0.00 C ATOM 329 NH1 ARG A 18 23.809 -2.018 5.962 1.00 0.00 N ATOM 330 NH2 ARG A 18 24.596 -0.572 4.425 1.00 0.00 N ATOM 0 H ARG A 18 24.990 -5.804 0.230 1.00 0.00 H new ATOM 0 HA ARG A 18 27.310 -5.544 0.739 1.00 0.00 H new ATOM 0 HB2 ARG A 18 26.996 -4.482 3.174 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.996 -3.838 1.887 1.00 0.00 H new ATOM 0 HG2 ARG A 18 24.038 -5.021 2.641 1.00 0.00 H new ATOM 0 HG3 ARG A 18 24.974 -6.160 3.589 1.00 0.00 H new ATOM 0 HD2 ARG A 18 23.785 -4.371 4.981 1.00 0.00 H new ATOM 0 HD3 ARG A 18 25.511 -4.468 5.269 1.00 0.00 H new ATOM 0 HE ARG A 18 25.393 -2.561 3.239 1.00 0.00 H new ATOM 0 HH11 ARG A 18 23.677 -2.973 6.295 1.00 0.00 H new ATOM 0 HH12 ARG A 18 23.451 -1.234 6.507 1.00 0.00 H new ATOM 0 HH21 ARG A 18 25.084 -0.388 3.548 1.00 0.00 H new ATOM 0 HH22 ARG A 18 24.233 0.204 4.980 1.00 0.00 H new HETATM 344 N NH2 A 19 28.425 -7.576 1.674 1.00 0.00 N TER 347 NH2 A 19